REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kyc_1_B DATA FIRST_RESID 5 DATA SEQUENCE RGLPRELAEA VAGGRVLVVG AGGIGCELLK NLVLTGFSHI DLIDLDTIDV DATA SEQUENCE SNLNRQFLFQ KKHVGRSKAQ VAKESVLQFY PKANIVAYHD SIMNPDYNVE DATA SEQUENCE FFRQFILVMN ALDNRAARNH VNRMCLAADV PLIESGTAGY LGQVTTIKKG DATA SEQUENCE VTECYECHPK PTQRTFPGCT IRNTPSEPIH CIVWAKYLFN QLFGEEDADQ DATA SEQUENCE EVSPDRADPE AAWXXXXXXX XXXXXXXXXX IKRISTKEWA KSTGYDPVKL DATA SEQUENCE FTKLFKDDIR YLLTMDKLWR KRKPPVPLDW AEVQSQGXXX XXXXXXXXXX DATA SEQUENCE LGLKDQQVLD VKSYARLFSK SIETLRVHLA EKGDGAELIW DKDDPSAMDF DATA SEQUENCE VTSAANLRMH IFSMNMKSRF DIKSMAGNII PAIATTNAVI AGLIVLEGLK DATA SEQUENCE ILSGKIDQCR TIFLNKQPNP RKKLLVPCAL DPPNPNCYVC ASKPEVTVRL DATA SEQUENCE NVHKVTVLTL QDKIVKEKFA MVAPDVQIED GKGTILISSE EGETEANNHK DATA SEQUENCE KLSEFGIRNG SRLQADDFLQ DYTLLINILH SEDLGKDVEF EVVGXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXERSRKRKL DEKENLSAKR SRIEQKEELD DVIALD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.286 176.300 -0.024 0.000 0.893 5 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 5 R CB 0.000 30.284 30.300 -0.028 0.000 0.687 6 G N 2.414 111.201 108.800 -0.022 0.000 3.088 6 G HA2 0.249 4.210 3.960 0.002 0.000 0.212 6 G HA3 0.249 4.210 3.960 0.002 0.000 0.212 6 G C -0.015 174.876 174.900 -0.015 0.000 1.173 6 G CA 0.210 45.301 45.100 -0.016 0.000 0.779 6 G HN -0.185 nan 8.290 nan 0.000 0.540 7 L N 0.834 122.043 121.223 -0.023 0.000 2.344 7 L HA 0.501 4.842 4.340 0.002 0.000 0.272 7 L C -2.119 174.736 176.870 -0.026 0.000 1.035 7 L CA -3.540 51.285 54.840 -0.024 0.000 0.807 7 L CB 0.346 42.385 42.059 -0.035 0.000 1.237 7 L HN -0.159 nan 8.230 nan 0.000 0.442 8 P HA 0.131 nan 4.420 nan 0.000 0.268 8 P C 0.828 178.115 177.300 -0.022 0.000 1.204 8 P CA -0.382 62.709 63.100 -0.016 0.000 0.768 8 P CB 1.093 32.787 31.700 -0.010 0.000 0.842 9 R N 2.698 123.187 120.500 -0.019 0.000 2.335 9 R HA -0.323 4.018 4.340 0.002 0.000 0.224 9 R C 1.677 177.963 176.300 -0.024 0.000 1.071 9 R CA 2.667 58.755 56.100 -0.019 0.000 0.786 9 R CB -0.690 29.603 30.300 -0.013 0.000 0.969 9 R HN 0.514 nan 8.270 nan 0.000 0.375 10 E N 0.088 120.277 120.200 -0.019 0.000 2.049 10 E HA -0.249 4.102 4.350 0.002 0.000 0.198 10 E C 2.139 178.721 176.600 -0.029 0.000 1.007 10 E CA 1.770 58.159 56.400 -0.018 0.000 0.809 10 E CB -0.361 29.333 29.700 -0.010 0.000 0.749 10 E HN 0.405 nan 8.360 nan 0.000 0.450 11 L N 0.600 121.803 121.223 -0.033 0.000 2.056 11 L HA -0.103 4.238 4.340 0.002 0.000 0.207 11 L C 2.299 179.110 176.870 -0.097 0.000 1.078 11 L CA 1.819 56.629 54.840 -0.050 0.000 0.749 11 L CB -0.392 41.645 42.059 -0.036 0.000 0.901 11 L HN 0.058 nan 8.230 nan 0.000 0.433 12 A N -1.244 121.522 122.820 -0.090 0.000 1.968 12 A HA -0.202 4.119 4.320 0.002 0.000 0.217 12 A C 2.249 179.761 177.584 -0.120 0.000 1.169 12 A CA 1.494 53.458 52.037 -0.121 0.000 0.638 12 A CB -0.510 18.439 19.000 -0.084 0.000 0.812 12 A HN 0.546 nan 8.150 nan 0.000 0.446 13 E N 0.027 120.180 120.200 -0.079 0.000 2.072 13 E HA -0.033 4.318 4.350 0.002 0.000 0.190 13 E C 2.051 178.612 176.600 -0.066 0.000 0.982 13 E CA 0.951 57.314 56.400 -0.061 0.000 0.803 13 E CB -0.279 29.401 29.700 -0.034 0.000 0.755 13 E HN 0.493 nan 8.360 nan 0.000 0.453 14 A N 0.300 123.080 122.820 -0.066 0.000 1.986 14 A HA -0.160 4.162 4.320 0.002 0.000 0.220 14 A C 2.301 179.827 177.584 -0.097 0.000 1.171 14 A CA 1.536 53.541 52.037 -0.054 0.000 0.640 14 A CB -0.447 18.530 19.000 -0.037 0.000 0.811 14 A HN 0.253 nan 8.150 nan 0.000 0.451 15 V N -1.074 118.705 119.914 -0.225 0.000 2.599 15 V HA -0.034 4.087 4.120 0.002 0.000 0.245 15 V C 2.859 178.749 176.094 -0.339 0.000 1.046 15 V CA 1.480 63.498 62.300 -0.471 0.000 1.065 15 V CB -0.556 30.756 31.823 -0.852 0.000 0.703 15 V HN 0.579 nan 8.190 nan 0.000 0.464 16 A N 0.262 122.941 122.820 -0.234 0.000 2.016 16 A HA 0.108 4.429 4.320 0.002 0.000 0.217 16 A C 2.262 179.787 177.584 -0.099 0.000 1.162 16 A CA 1.454 53.365 52.037 -0.209 0.000 0.662 16 A CB -0.721 18.196 19.000 -0.139 0.000 0.812 16 A HN 0.489 nan 8.150 nan 0.000 0.450 17 G N 0.139 108.932 108.800 -0.012 0.000 2.424 17 G HA2 0.276 4.237 3.960 0.002 0.000 0.214 17 G HA3 0.276 4.237 3.960 0.002 0.000 0.214 17 G C 1.022 176.027 174.900 0.175 0.000 1.202 17 G CA 0.654 45.805 45.100 0.086 0.000 0.793 17 G HN 0.770 nan 8.290 nan 0.000 0.534 18 G N -0.559 108.316 108.800 0.124 0.000 2.664 18 G HA2 0.414 4.375 3.960 0.002 0.000 0.242 18 G HA3 0.414 4.375 3.960 0.002 0.000 0.242 18 G C -0.289 174.774 174.900 0.271 0.000 1.225 18 G CA -0.553 44.646 45.100 0.164 0.000 0.849 18 G HN 0.454 nan 8.290 nan 0.000 0.581 19 R N -0.693 119.936 120.500 0.215 0.000 2.460 19 R HA 0.547 4.888 4.340 0.002 0.000 0.303 19 R C -0.292 176.242 176.300 0.390 0.000 0.968 19 R CA -0.610 55.653 56.100 0.271 0.000 0.889 19 R CB 1.597 31.945 30.300 0.078 0.000 1.123 19 R HN 0.526 nan 8.270 nan 0.000 0.455 20 V N 2.084 122.225 119.914 0.379 0.000 2.769 20 V HA 0.642 4.763 4.120 0.002 0.000 0.312 20 V C -1.245 174.852 176.094 0.004 0.000 1.061 20 V CA -1.158 61.275 62.300 0.221 0.000 0.931 20 V CB 1.770 33.653 31.823 0.100 0.000 1.010 20 V HN 0.624 nan 8.190 nan 0.000 0.433 21 L N 4.181 125.156 121.223 -0.412 0.000 2.305 21 L HA 0.740 5.081 4.340 0.002 0.000 0.284 21 L C -0.528 176.144 176.870 -0.330 0.000 1.013 21 L CA -0.166 54.288 54.840 -0.644 0.000 0.819 21 L CB 1.662 42.850 42.059 -1.452 0.000 1.227 21 L HN 0.655 nan 8.230 nan 0.000 0.417 22 V N 6.294 126.085 119.914 -0.204 0.000 2.311 22 V HA 0.326 4.447 4.120 0.002 0.000 0.275 22 V C -0.222 175.802 176.094 -0.116 0.000 1.022 22 V CA -0.707 61.511 62.300 -0.137 0.000 0.830 22 V CB 1.508 33.279 31.823 -0.087 0.000 1.012 22 V HN 0.497 nan 8.190 nan 0.000 0.452 23 V N 4.916 124.761 119.914 -0.115 0.000 2.372 23 V HA 0.765 4.886 4.120 0.002 0.000 0.261 23 V C 0.806 176.870 176.094 -0.051 0.000 1.055 23 V CA 0.503 62.751 62.300 -0.087 0.000 0.930 23 V CB 0.135 31.919 31.823 -0.066 0.000 1.031 23 V HN 1.227 nan 8.190 nan 0.000 0.479 24 G N 4.028 112.809 108.800 -0.032 0.000 2.906 24 G HA2 0.360 4.321 3.960 0.002 0.000 0.686 24 G HA3 0.360 4.321 3.960 0.002 0.000 0.686 24 G C -0.316 174.591 174.900 0.011 0.000 1.170 24 G CA -0.268 44.829 45.100 -0.005 0.000 0.775 24 G HN 1.523 nan 8.290 nan 0.000 0.630 25 A N 1.201 124.049 122.820 0.046 0.000 2.795 25 A HA 0.819 5.140 4.320 0.002 0.000 0.282 25 A C 1.196 178.858 177.584 0.129 0.000 0.964 25 A CA 1.006 53.092 52.037 0.082 0.000 1.045 25 A CB -0.088 18.990 19.000 0.130 0.000 1.174 25 A HN 2.138 nan 8.150 nan 0.000 0.493 26 G N -0.012 108.836 108.800 0.080 0.000 3.182 26 G HA2 0.426 4.387 3.960 0.002 0.000 0.167 26 G HA3 0.426 4.387 3.960 0.002 0.000 0.167 26 G C 1.202 176.114 174.900 0.018 0.000 1.537 26 G CA 0.481 45.631 45.100 0.084 0.000 1.046 26 G HN 0.588 nan 8.290 nan 0.000 0.580 27 G N 0.160 108.974 108.800 0.023 0.000 2.552 27 G HA2 -0.183 3.778 3.960 0.002 0.000 0.216 27 G HA3 -0.183 3.778 3.960 0.002 0.000 0.216 27 G C 1.776 176.685 174.900 0.015 0.000 1.240 27 G CA 1.109 46.219 45.100 0.016 0.000 0.796 27 G HN 0.423 nan 8.290 nan 0.000 0.568 28 I N 1.513 122.088 120.570 0.008 0.000 2.208 28 I HA -0.137 4.034 4.170 0.002 0.000 0.245 28 I C 3.071 179.189 176.117 0.001 0.000 1.097 28 I CA 0.957 62.257 61.300 0.000 0.000 1.363 28 I CB -0.698 37.296 38.000 -0.010 0.000 1.051 28 I HN 0.290 nan 8.210 nan 0.000 0.413 29 G N 0.639 109.438 108.800 -0.001 0.000 2.679 29 G HA2 -0.306 3.655 3.960 0.002 0.000 0.217 29 G HA3 -0.306 3.655 3.960 0.002 0.000 0.217 29 G C 1.709 176.604 174.900 -0.008 0.000 1.267 29 G CA 1.291 46.388 45.100 -0.005 0.000 0.799 29 G HN 0.434 nan 8.290 nan 0.000 0.606 30 C N 0.262 119.530 119.300 -0.052 0.000 2.376 30 C HA -0.062 4.399 4.460 0.002 0.000 0.275 30 C C 2.831 177.910 174.990 0.148 0.000 1.200 30 C CA 1.101 60.062 59.018 -0.095 0.000 1.756 30 C CB -0.950 26.563 27.740 -0.377 0.000 2.050 30 C HN 0.506 nan 8.230 nan 0.000 0.460 31 E N 0.493 120.810 120.200 0.196 0.000 2.049 31 E HA -0.210 4.141 4.350 0.002 0.000 0.198 31 E C 2.154 178.808 176.600 0.090 0.000 1.007 31 E CA 1.038 57.543 56.400 0.175 0.000 0.809 31 E CB -0.740 28.996 29.700 0.060 0.000 0.749 31 E HN 0.646 nan 8.360 nan 0.000 0.450 32 L N 0.381 121.624 121.223 0.032 0.000 2.012 32 L HA -0.225 4.116 4.340 0.002 0.000 0.210 32 L C 2.679 179.548 176.870 -0.003 0.000 1.073 32 L CA 1.046 55.877 54.840 -0.014 0.000 0.748 32 L CB -0.313 41.717 42.059 -0.047 0.000 0.891 32 L HN 0.171 nan 8.230 nan 0.000 0.431 33 L N 0.428 121.668 121.223 0.028 0.000 2.012 33 L HA -0.290 4.052 4.340 0.002 0.000 0.210 33 L C 2.672 179.613 176.870 0.119 0.000 1.073 33 L CA 2.050 56.917 54.840 0.044 0.000 0.748 33 L CB -0.614 41.467 42.059 0.036 0.000 0.891 33 L HN 0.208 nan 8.230 nan 0.000 0.431 34 K N -0.575 119.946 120.400 0.203 0.000 1.991 34 K HA -0.241 4.080 4.320 0.002 0.000 0.212 34 K C 1.859 178.555 176.600 0.159 0.000 1.049 34 K CA 2.007 58.471 56.287 0.295 0.000 0.932 34 K CB -0.324 32.413 32.500 0.394 0.000 0.717 34 K HN 0.411 nan 8.250 nan 0.000 0.441 35 N N 1.216 119.963 118.700 0.077 0.000 2.149 35 N HA -0.177 4.564 4.740 0.002 0.000 0.188 35 N C 1.967 177.508 175.510 0.051 0.000 1.019 35 N CA 1.184 54.254 53.050 0.033 0.000 0.857 35 N CB -0.361 38.122 38.487 -0.008 0.000 0.997 35 N HN 0.260 nan 8.380 nan 0.000 0.426 36 L N 0.474 121.705 121.223 0.013 0.000 2.044 36 L HA -0.090 4.251 4.340 0.002 0.000 0.205 36 L C 2.449 179.462 176.870 0.238 0.000 1.075 36 L CA 0.799 55.623 54.840 -0.026 0.000 0.747 36 L CB -0.536 41.367 42.059 -0.260 0.000 0.903 36 L HN 0.091 nan 8.230 nan 0.000 0.435 37 V N -1.082 118.935 119.914 0.172 0.000 2.295 37 V HA -0.259 3.863 4.120 0.002 0.000 0.246 37 V C 2.182 178.317 176.094 0.069 0.000 1.049 37 V CA 1.677 64.074 62.300 0.162 0.000 1.024 37 V CB -0.711 31.214 31.823 0.170 0.000 0.648 37 V HN 0.374 nan 8.190 nan 0.000 0.447 38 L N 0.558 121.820 121.223 0.065 0.000 2.265 38 L HA -0.086 4.255 4.340 0.002 0.000 0.215 38 L C 2.561 179.432 176.870 0.001 0.000 1.117 38 L CA 1.824 56.651 54.840 -0.021 0.000 0.782 38 L CB -1.194 40.850 42.059 -0.024 0.000 0.914 38 L HN 0.411 nan 8.230 nan 0.000 0.441 39 T N -0.440 114.170 114.554 0.093 0.000 3.113 39 T HA 0.140 4.491 4.350 0.002 0.000 0.256 39 T C 1.216 175.958 174.700 0.070 0.000 1.131 39 T CA 0.791 62.964 62.100 0.121 0.000 1.074 39 T CB 0.141 69.158 68.868 0.249 0.000 0.944 39 T HN 0.592 nan 8.240 nan 0.000 0.516 40 G N 1.573 110.409 108.800 0.061 0.000 2.325 40 G HA2 -0.192 3.769 3.960 0.002 0.000 0.248 40 G HA3 -0.192 3.769 3.960 0.002 0.000 0.248 40 G C -0.281 174.573 174.900 -0.077 0.000 1.108 40 G CA -0.828 44.261 45.100 -0.019 0.000 0.881 40 G HN 0.430 nan 8.290 nan 0.000 0.494 41 F N 1.707 121.651 119.950 -0.011 0.000 2.371 41 F HA 0.462 4.990 4.527 0.001 0.000 0.363 41 F C 1.703 177.485 175.800 -0.030 0.000 1.122 41 F CA 0.187 58.178 58.000 -0.014 0.000 1.129 41 F CB 1.650 40.658 39.000 0.012 0.000 1.173 41 F HN 0.218 nan 8.300 nan 0.000 0.489 42 S N 1.678 117.340 115.700 -0.064 0.000 2.388 42 S HA -0.009 4.462 4.470 0.002 0.000 0.223 42 S C 0.242 174.742 174.600 -0.166 0.000 1.034 42 S CA 0.365 58.455 58.200 -0.183 0.000 0.963 42 S CB -0.515 62.441 63.200 -0.407 0.000 0.827 42 S HN 0.612 nan 8.310 nan 0.000 0.481 43 H N 0.903 120.054 119.070 0.135 0.000 2.597 43 H HA 0.652 5.209 4.556 0.002 0.000 0.303 43 H C -0.979 174.454 175.328 0.175 0.000 1.057 43 H CA -0.577 55.548 56.048 0.130 0.000 1.261 43 H CB 0.703 30.521 29.762 0.095 0.000 1.397 43 H HN 0.234 nan 8.280 nan 0.000 0.461 44 I N 3.089 123.809 120.570 0.251 0.000 2.478 44 I HA 0.158 4.329 4.170 0.002 0.000 0.287 44 I C -0.795 175.423 176.117 0.167 0.000 1.042 44 I CA -0.808 60.602 61.300 0.184 0.000 1.067 44 I CB 1.877 39.951 38.000 0.124 0.000 1.233 44 I HN 0.532 nan 8.210 nan 0.000 0.431 45 D N 6.376 126.892 120.400 0.193 0.000 2.210 45 D HA 0.555 5.196 4.640 0.002 0.000 0.249 45 D C -0.760 175.614 176.300 0.123 0.000 1.078 45 D CA 0.023 54.163 54.000 0.234 0.000 0.875 45 D CB 1.944 42.991 40.800 0.411 0.000 1.175 45 D HN 0.242 nan 8.370 nan 0.000 0.440 46 L N 3.495 124.820 121.223 0.170 0.000 2.438 46 L HA 0.572 4.913 4.340 0.002 0.000 0.270 46 L C -1.499 175.457 176.870 0.143 0.000 0.972 46 L CA -0.663 54.233 54.840 0.093 0.000 0.831 46 L CB 1.580 43.672 42.059 0.055 0.000 1.273 46 L HN 0.388 nan 8.230 nan 0.000 0.405 47 I N 4.302 124.904 120.570 0.053 0.000 2.569 47 I HA 0.478 4.649 4.170 0.002 0.000 0.290 47 I C -1.831 174.292 176.117 0.010 0.000 1.088 47 I CA -0.199 61.120 61.300 0.031 0.000 1.047 47 I CB 2.061 39.969 38.000 -0.154 0.000 1.237 47 I HN 0.577 nan 8.210 nan 0.000 0.421 48 D N 6.106 126.538 120.400 0.053 0.000 2.753 48 D HA 0.277 4.918 4.640 0.002 0.000 0.224 48 D C -0.432 175.951 176.300 0.138 0.000 1.213 48 D CA -0.430 53.605 54.000 0.059 0.000 0.833 48 D CB 2.312 43.141 40.800 0.049 0.000 1.607 48 D HN 0.524 nan 8.370 nan 0.000 0.463 49 L N 0.142 121.434 121.223 0.114 0.000 2.685 49 L HA 0.560 4.901 4.340 0.002 0.000 0.233 49 L C 0.029 177.035 176.870 0.228 0.000 1.173 49 L CA -0.178 54.753 54.840 0.150 0.000 0.961 49 L CB -0.043 42.044 42.059 0.046 0.000 1.217 49 L HN 0.036 nan 8.230 nan 0.000 0.478 50 D N -0.542 119.964 120.400 0.177 0.000 2.547 50 D HA 0.557 5.198 4.640 0.002 0.000 0.231 50 D C -0.284 175.945 176.300 -0.118 0.000 1.099 50 D CA 0.060 54.100 54.000 0.067 0.000 0.901 50 D CB 2.352 43.167 40.800 0.025 0.000 1.478 50 D HN 0.227 nan 8.370 nan 0.000 0.471 51 T N -1.177 113.310 114.554 -0.113 0.000 2.897 51 T HA 0.643 4.994 4.350 0.002 0.000 0.278 51 T C 0.776 175.355 174.700 -0.202 0.000 0.981 51 T CA -0.685 61.286 62.100 -0.215 0.000 0.973 51 T CB 0.501 69.281 68.868 -0.147 0.000 1.092 51 T HN 0.292 nan 8.240 nan 0.000 0.543 52 I N 1.317 121.729 120.570 -0.264 0.000 2.581 52 I HA 0.399 4.571 4.170 0.002 0.000 0.288 52 I C 0.262 176.320 176.117 -0.098 0.000 1.047 52 I CA -0.197 60.963 61.300 -0.235 0.000 1.374 52 I CB 0.873 38.654 38.000 -0.366 0.000 1.423 52 I HN 0.688 nan 8.210 nan 0.000 0.549 53 D N 3.433 123.812 120.400 -0.034 0.000 2.756 53 D HA 0.140 4.781 4.640 0.002 0.000 0.226 53 D C 0.319 176.635 176.300 0.027 0.000 1.186 53 D CA -0.517 53.478 54.000 -0.008 0.000 0.845 53 D CB 2.786 43.583 40.800 -0.004 0.000 1.610 53 D HN 0.267 nan 8.370 nan 0.000 0.465 54 V N 3.040 122.968 119.914 0.024 0.000 2.287 54 V HA -0.235 3.886 4.120 0.002 0.000 0.248 54 V C 2.301 178.426 176.094 0.051 0.000 1.053 54 V CA 3.126 65.450 62.300 0.040 0.000 1.027 54 V CB -0.425 31.415 31.823 0.028 0.000 0.646 54 V HN 0.741 nan 8.190 nan 0.000 0.447 55 S N -0.237 115.487 115.700 0.041 0.000 2.462 55 S HA -0.280 4.191 4.470 0.002 0.000 0.243 55 S C 1.495 176.129 174.600 0.058 0.000 1.003 55 S CA 2.089 60.316 58.200 0.044 0.000 0.970 55 S CB -1.262 61.956 63.200 0.030 0.000 0.762 55 S HN 0.828 nan 8.310 nan 0.000 0.510 56 N N 1.333 120.080 118.700 0.078 0.000 2.381 56 N HA 0.129 4.870 4.740 0.002 0.000 0.182 56 N C 1.310 176.890 175.510 0.117 0.000 1.025 56 N CA 1.013 54.131 53.050 0.114 0.000 0.888 56 N CB -0.371 38.231 38.487 0.192 0.000 0.965 56 N HN 0.406 nan 8.380 nan 0.000 0.438 57 L N 1.378 122.666 121.223 0.108 0.000 2.551 57 L HA -0.056 4.285 4.340 0.002 0.000 0.228 57 L C 1.584 178.502 176.870 0.080 0.000 1.153 57 L CA 0.392 55.297 54.840 0.107 0.000 0.851 57 L CB -0.509 41.610 42.059 0.100 0.000 0.959 57 L HN 0.384 nan 8.230 nan 0.000 0.451 58 N N 1.205 119.945 118.700 0.065 0.000 2.398 58 N HA -0.111 4.630 4.740 0.002 0.000 0.188 58 N C 1.230 176.768 175.510 0.047 0.000 1.122 58 N CA 0.269 53.350 53.050 0.052 0.000 0.866 58 N CB 0.189 38.702 38.487 0.042 0.000 0.970 58 N HN 0.512 nan 8.380 nan 0.000 0.462 59 R N -1.482 119.049 120.500 0.051 0.000 2.471 59 R HA 0.193 4.534 4.340 0.002 0.000 0.326 59 R C -0.579 175.749 176.300 0.046 0.000 0.875 59 R CA -0.305 55.822 56.100 0.045 0.000 1.102 59 R CB -0.218 30.099 30.300 0.028 0.000 1.749 59 R HN 0.023 nan 8.270 nan 0.000 0.487 60 Q N 1.594 121.395 119.800 0.002 0.000 2.700 60 Q HA 0.220 4.561 4.340 0.002 0.000 0.249 60 Q C -0.140 175.649 176.000 -0.352 0.000 1.033 60 Q CA -0.568 55.113 55.803 -0.203 0.000 0.804 60 Q CB 0.790 29.400 28.738 -0.213 0.000 1.164 60 Q HN 0.345 nan 8.270 nan 0.000 0.500 61 F N -0.494 119.293 119.950 -0.271 0.000 2.325 61 F HA -0.009 4.520 4.527 0.002 0.000 0.299 61 F C 1.067 176.776 175.800 -0.150 0.000 1.090 61 F CA 0.539 58.445 58.000 -0.157 0.000 1.392 61 F CB -0.167 38.772 39.000 -0.103 0.000 1.053 61 F HN 0.250 nan 8.300 nan 0.000 0.521 62 L N -0.052 120.332 121.223 -1.399 0.000 2.450 62 L HA -0.104 4.237 4.340 0.002 0.000 0.225 62 L C -0.159 176.577 176.870 -0.223 0.000 1.145 62 L CA 0.804 55.141 54.840 -0.838 0.000 0.801 62 L CB -0.985 40.578 42.059 -0.826 0.000 0.924 62 L HN 0.139 nan 8.230 nan 0.000 0.447 63 F N -0.818 119.081 119.950 -0.084 0.000 2.482 63 F HA 0.440 4.968 4.527 0.002 0.000 0.331 63 F C 0.246 176.145 175.800 0.165 0.000 1.115 63 F CA -1.224 56.822 58.000 0.077 0.000 0.955 63 F CB 1.223 40.235 39.000 0.020 0.000 1.136 63 F HN -0.123 nan 8.300 nan 0.000 0.452 64 Q N 1.728 121.812 119.800 0.473 0.000 2.297 64 Q HA 0.301 4.642 4.340 0.002 0.000 0.269 64 Q C 0.800 176.826 176.000 0.043 0.000 1.051 64 Q CA -1.125 54.761 55.803 0.139 0.000 0.869 64 Q CB 2.375 31.109 28.738 -0.006 0.000 1.346 64 Q HN 0.607 nan 8.270 nan 0.000 0.457 65 K N 1.402 121.809 120.400 0.011 0.000 2.127 65 K HA -0.297 4.024 4.320 0.002 0.000 0.208 65 K C 1.722 178.285 176.600 -0.062 0.000 1.047 65 K CA 2.268 58.551 56.287 -0.007 0.000 0.927 65 K CB -0.004 32.493 32.500 -0.005 0.000 0.716 65 K HN 0.583 nan 8.250 nan 0.000 0.450 66 K N -0.547 119.757 120.400 -0.160 0.000 2.281 66 K HA -0.191 4.130 4.320 0.002 0.000 0.203 66 K C 0.949 177.439 176.600 -0.183 0.000 1.046 66 K CA 2.062 58.224 56.287 -0.208 0.000 0.938 66 K CB -0.290 32.045 32.500 -0.274 0.000 0.737 66 K HN 0.467 nan 8.250 nan 0.000 0.458 67 H N -0.176 118.883 119.070 -0.019 0.000 2.539 67 H HA 0.183 4.740 4.556 0.002 0.000 0.269 67 H C -0.369 174.896 175.328 -0.104 0.000 0.980 67 H CA -0.545 55.464 56.048 -0.065 0.000 1.152 67 H CB 0.535 30.253 29.762 -0.072 0.000 1.407 67 H HN -0.093 nan 8.280 nan 0.000 0.564 68 V N 1.466 121.391 119.914 0.019 0.000 2.539 68 V HA 0.008 4.129 4.120 0.002 0.000 0.300 68 V C 1.405 177.474 176.094 -0.043 0.000 1.019 68 V CA 1.660 63.947 62.300 -0.022 0.000 1.160 68 V CB 0.226 32.040 31.823 -0.015 0.000 0.901 68 V HN 0.863 nan 8.190 nan 0.000 0.481 69 G N 4.459 113.213 108.800 -0.077 0.000 2.195 69 G HA2 -0.183 3.778 3.960 0.002 0.000 0.224 69 G HA3 -0.183 3.778 3.960 0.002 0.000 0.224 69 G C 0.307 175.144 174.900 -0.106 0.000 0.990 69 G CA -0.017 45.037 45.100 -0.076 0.000 0.639 69 G HN 0.602 nan 8.290 nan 0.000 0.514 70 R N 0.471 120.885 120.500 -0.143 0.000 2.549 70 R HA 0.634 4.975 4.340 0.002 0.000 0.259 70 R C 0.744 176.848 176.300 -0.328 0.000 1.095 70 R CA 0.198 56.184 56.100 -0.190 0.000 1.148 70 R CB 0.750 30.958 30.300 -0.153 0.000 1.181 70 R HN 0.350 nan 8.270 nan 0.000 0.571 71 S N 0.296 115.759 115.700 -0.395 0.000 2.531 71 S HA 0.039 4.510 4.470 0.002 0.000 0.279 71 S C 0.907 175.213 174.600 -0.491 0.000 1.305 71 S CA -0.313 57.531 58.200 -0.594 0.000 1.058 71 S CB 0.834 63.648 63.200 -0.643 0.000 0.899 71 S HN 0.522 nan 8.310 nan 0.000 0.493 72 K N 3.434 123.555 120.400 -0.464 0.000 2.032 72 K HA -0.133 4.188 4.320 0.002 0.000 0.209 72 K C 2.396 178.900 176.600 -0.160 0.000 1.048 72 K CA 1.547 57.575 56.287 -0.433 0.000 0.927 72 K CB -0.568 31.831 32.500 -0.169 0.000 0.712 72 K HN 0.811 nan 8.250 nan 0.000 0.441 73 A N 1.131 123.893 122.820 -0.097 0.000 1.883 73 A HA -0.266 4.055 4.320 0.002 0.000 0.217 73 A C 2.154 179.710 177.584 -0.048 0.000 1.186 73 A CA 1.781 53.809 52.037 -0.017 0.000 0.624 73 A CB -0.541 18.475 19.000 0.026 0.000 0.822 73 A HN 0.249 nan 8.150 nan 0.000 0.444 74 Q N -0.210 119.524 119.800 -0.109 0.000 1.990 74 Q HA -0.084 4.257 4.340 0.002 0.000 0.200 74 Q C 1.962 177.887 176.000 -0.125 0.000 0.980 74 Q CA 2.164 57.903 55.803 -0.106 0.000 0.832 74 Q CB -0.709 27.959 28.738 -0.117 0.000 0.897 74 Q HN 0.329 nan 8.270 nan 0.000 0.427 75 V N 1.150 120.941 119.914 -0.205 0.000 2.439 75 V HA -0.335 3.786 4.120 0.002 0.000 0.253 75 V C 2.269 178.313 176.094 -0.083 0.000 1.074 75 V CA 1.894 64.036 62.300 -0.264 0.000 1.076 75 V CB -1.496 30.024 31.823 -0.505 0.000 0.664 75 V HN 0.495 nan 8.190 nan 0.000 0.461 76 A N -0.434 122.425 122.820 0.064 0.000 1.898 76 A HA -0.230 4.091 4.320 0.002 0.000 0.216 76 A C 2.395 179.968 177.584 -0.017 0.000 1.181 76 A CA 2.038 54.145 52.037 0.116 0.000 0.620 76 A CB -0.433 18.657 19.000 0.150 0.000 0.819 76 A HN 0.505 nan 8.150 nan 0.000 0.442 77 K N -0.136 120.242 120.400 -0.036 0.000 2.001 77 K HA -0.175 4.146 4.320 0.002 0.000 0.208 77 K C 1.889 178.439 176.600 -0.083 0.000 1.048 77 K CA 1.598 57.850 56.287 -0.059 0.000 0.932 77 K CB -0.277 32.191 32.500 -0.054 0.000 0.715 77 K HN 0.588 nan 8.250 nan 0.000 0.437 78 E N 0.223 120.374 120.200 -0.081 0.000 2.108 78 E HA -0.222 4.129 4.350 0.002 0.000 0.203 78 E C 2.047 178.604 176.600 -0.072 0.000 1.022 78 E CA 2.112 58.467 56.400 -0.076 0.000 0.823 78 E CB -0.071 29.579 29.700 -0.082 0.000 0.744 78 E HN 0.259 nan 8.360 nan 0.000 0.456 79 S N -0.069 115.590 115.700 -0.068 0.000 2.387 79 S HA -0.086 4.385 4.470 0.002 0.000 0.226 79 S C 2.161 176.715 174.600 -0.076 0.000 1.026 79 S CA 0.691 58.878 58.200 -0.022 0.000 0.972 79 S CB 0.014 63.205 63.200 -0.015 0.000 0.814 79 S HN 0.055 nan 8.310 nan 0.000 0.477 80 V N 2.034 121.821 119.914 -0.212 0.000 2.343 80 V HA -0.131 3.990 4.120 0.002 0.000 0.247 80 V C 2.260 177.892 176.094 -0.771 0.000 1.051 80 V CA 1.255 63.159 62.300 -0.661 0.000 1.036 80 V CB -0.632 30.982 31.823 -0.348 0.000 0.654 80 V HN 0.323 nan 8.190 nan 0.000 0.451 81 L N -0.132 120.887 121.223 -0.339 0.000 2.012 81 L HA -0.229 4.113 4.340 0.002 0.000 0.210 81 L C 2.580 179.342 176.870 -0.180 0.000 1.073 81 L CA 1.903 56.607 54.840 -0.227 0.000 0.748 81 L CB -1.281 40.699 42.059 -0.131 0.000 0.891 81 L HN 0.422 nan 8.230 nan 0.000 0.431 82 Q N -1.225 118.510 119.800 -0.109 0.000 2.112 82 Q HA -0.252 4.090 4.340 0.002 0.000 0.206 82 Q C 2.009 178.047 176.000 0.063 0.000 0.987 82 Q CA 2.303 58.106 55.803 -0.001 0.000 0.858 82 Q CB -0.429 28.349 28.738 0.067 0.000 0.905 82 Q HN 0.676 nan 8.270 nan 0.000 0.420 83 F N -2.962 117.049 119.950 0.101 0.000 2.664 83 F HA 0.138 4.666 4.527 0.002 0.000 0.296 83 F C 0.405 176.344 175.800 0.232 0.000 1.125 83 F CA -0.060 58.023 58.000 0.137 0.000 1.444 83 F CB 0.175 39.251 39.000 0.126 0.000 1.114 83 F HN -0.084 nan 8.300 nan 0.000 0.576 84 Y N 2.372 122.514 120.300 -0.263 0.000 2.517 84 Y HA 0.398 4.949 4.550 0.002 0.000 0.328 84 Y C -2.586 173.224 175.900 -0.150 0.000 1.130 84 Y CA -3.227 54.799 58.100 -0.122 0.000 1.280 84 Y CB 0.750 39.174 38.460 -0.060 0.000 1.101 84 Y HN -0.175 nan 8.280 nan 0.000 0.610 85 P HA -0.002 nan 4.420 nan 0.000 0.241 85 P C 1.260 178.385 177.300 -0.292 0.000 1.191 85 P CA 0.747 63.707 63.100 -0.234 0.000 0.771 85 P CB 0.532 32.143 31.700 -0.148 0.000 0.929 86 K N 1.245 121.318 120.400 -0.545 0.000 2.001 86 K HA -0.034 4.287 4.320 0.002 0.000 0.214 86 K C 0.946 177.390 176.600 -0.261 0.000 1.050 86 K CA 1.014 57.005 56.287 -0.494 0.000 0.934 86 K CB -1.183 30.788 32.500 -0.881 0.000 0.718 86 K HN 0.050 nan 8.250 nan 0.000 0.443 87 A N 1.728 124.428 122.820 -0.199 0.000 2.603 87 A HA -0.079 4.242 4.320 0.002 0.000 0.235 87 A C -0.646 176.950 177.584 0.020 0.000 1.035 87 A CA 0.246 52.312 52.037 0.049 0.000 0.755 87 A CB -0.185 18.920 19.000 0.175 0.000 0.954 87 A HN 0.453 nan 8.150 nan 0.000 0.511 88 N N 1.522 120.263 118.700 0.070 0.000 2.426 88 N HA 0.502 5.243 4.740 0.002 0.000 0.257 88 N C -0.898 174.671 175.510 0.099 0.000 1.002 88 N CA 0.174 53.283 53.050 0.099 0.000 0.942 88 N CB 1.092 39.714 38.487 0.224 0.000 1.112 88 N HN 0.539 nan 8.380 nan 0.000 0.499 89 I N 1.703 122.305 120.570 0.052 0.000 2.500 89 I HA 0.237 4.408 4.170 0.002 0.000 0.286 89 I C -0.464 175.655 176.117 0.004 0.000 1.063 89 I CA -1.013 60.313 61.300 0.042 0.000 1.062 89 I CB 2.051 40.060 38.000 0.015 0.000 1.223 89 I HN -0.022 nan 8.210 nan 0.000 0.435 90 V N 4.846 124.766 119.914 0.010 0.000 2.432 90 V HA 0.650 4.771 4.120 0.002 0.000 0.275 90 V C 0.471 176.462 176.094 -0.172 0.000 1.043 90 V CA -0.446 61.790 62.300 -0.106 0.000 0.925 90 V CB 1.353 33.121 31.823 -0.091 0.000 0.985 90 V HN 0.822 nan 8.190 nan 0.000 0.466 91 A N 5.268 127.924 122.820 -0.272 0.000 2.360 91 A HA 0.751 5.072 4.320 0.002 0.000 0.309 91 A C -1.038 176.425 177.584 -0.203 0.000 1.311 91 A CA -0.440 51.504 52.037 -0.154 0.000 0.805 91 A CB 0.194 19.148 19.000 -0.077 0.000 1.144 91 A HN 0.720 nan 8.150 nan 0.000 0.486 92 Y N 1.237 121.577 120.300 0.067 0.000 2.320 92 Y HA 0.433 4.984 4.550 0.002 0.000 0.334 92 Y C 0.552 176.503 175.900 0.086 0.000 1.055 92 Y CA -0.234 57.913 58.100 0.079 0.000 1.143 92 Y CB 1.055 39.538 38.460 0.039 0.000 1.193 92 Y HN 0.758 nan 8.280 nan 0.000 0.477 93 H N 3.100 122.251 119.070 0.135 0.000 2.691 93 H HA 0.521 5.078 4.556 0.002 0.000 0.281 93 H C -1.543 173.824 175.328 0.066 0.000 1.121 93 H CA -0.898 55.186 56.048 0.059 0.000 1.254 93 H CB 0.273 30.044 29.762 0.016 0.000 1.390 93 H HN 0.739 nan 8.280 nan 0.000 0.491 94 D N 1.368 121.779 120.400 0.018 0.000 2.983 94 D HA 0.080 4.721 4.640 0.002 0.000 0.269 94 D C -1.087 175.204 176.300 -0.015 0.000 1.121 94 D CA -0.430 53.554 54.000 -0.027 0.000 0.724 94 D CB 1.297 42.158 40.800 0.102 0.000 1.381 94 D HN 0.410 nan 8.370 nan 0.000 0.442 95 S N 0.816 116.509 115.700 -0.012 0.000 2.545 95 S HA 0.312 4.783 4.470 0.002 0.000 0.275 95 S C 1.713 176.281 174.600 -0.053 0.000 1.299 95 S CA -0.520 57.662 58.200 -0.031 0.000 1.048 95 S CB 0.336 63.520 63.200 -0.026 0.000 0.938 95 S HN 0.383 nan 8.310 nan 0.000 0.496 96 I N 3.559 124.062 120.570 -0.111 0.000 3.010 96 I HA 0.034 4.205 4.170 0.002 0.000 0.271 96 I C 1.736 177.866 176.117 0.022 0.000 1.293 96 I CA 1.041 62.278 61.300 -0.105 0.000 1.452 96 I CB -0.731 37.269 38.000 -0.001 0.000 1.082 96 I HN 0.539 nan 8.210 nan 0.000 0.484 97 M N 0.341 119.863 119.600 -0.131 0.000 2.492 97 M HA 0.035 4.516 4.480 0.002 0.000 0.262 97 M C 0.913 177.164 176.300 -0.082 0.000 1.090 97 M CA 0.417 55.516 55.300 -0.336 0.000 1.110 97 M CB -0.470 31.918 32.600 -0.353 0.000 1.407 97 M HN 0.283 nan 8.290 nan 0.000 0.470 98 N N 1.467 120.196 118.700 0.047 0.000 2.294 98 N HA -0.077 4.664 4.740 0.002 0.000 0.263 98 N C -2.013 173.504 175.510 0.012 0.000 1.281 98 N CA -0.407 52.678 53.050 0.058 0.000 0.846 98 N CB 0.883 39.450 38.487 0.132 0.000 1.061 98 N HN -0.041 nan 8.380 nan 0.000 0.478 99 P HA -0.126 nan 4.420 nan 0.000 0.219 99 P C 0.170 177.380 177.300 -0.150 0.000 1.144 99 P CA 1.151 64.227 63.100 -0.040 0.000 0.806 99 P CB 0.205 31.887 31.700 -0.030 0.000 0.771 100 D N -2.384 117.795 120.400 -0.370 0.000 2.371 100 D HA -0.096 4.545 4.640 0.002 0.000 0.221 100 D C 0.235 175.985 176.300 -0.916 0.000 0.986 100 D CA 0.721 54.345 54.000 -0.626 0.000 0.899 100 D CB -0.487 39.838 40.800 -0.792 0.000 0.902 100 D HN 0.366 nan 8.370 nan 0.000 0.530 101 Y N 1.698 121.881 120.300 -0.195 0.000 2.827 101 Y HA 0.134 4.685 4.550 0.002 0.000 0.373 101 Y C 0.776 176.811 175.900 0.226 0.000 1.198 101 Y CA -1.320 56.615 58.100 -0.276 0.000 1.589 101 Y CB -0.719 37.487 38.460 -0.424 0.000 1.682 101 Y HN -0.111 nan 8.280 nan 0.000 0.506 102 N N -1.992 116.848 118.700 0.234 0.000 2.322 102 N HA 0.013 4.754 4.740 0.002 0.000 0.270 102 N C 1.018 176.777 175.510 0.415 0.000 1.286 102 N CA -0.409 52.801 53.050 0.266 0.000 0.948 102 N CB 0.173 38.749 38.487 0.148 0.000 1.164 102 N HN 0.048 nan 8.380 nan 0.000 0.551 103 V N -0.209 119.852 119.914 0.244 0.000 2.324 103 V HA -0.265 3.856 4.120 0.002 0.000 0.250 103 V C 2.154 178.419 176.094 0.284 0.000 1.060 103 V CA 2.109 64.540 62.300 0.218 0.000 1.042 103 V CB -0.889 30.997 31.823 0.105 0.000 0.650 103 V HN 0.637 nan 8.190 nan 0.000 0.450 104 E N -0.096 120.242 120.200 0.229 0.000 2.058 104 E HA -0.254 4.097 4.350 0.002 0.000 0.194 104 E C 1.985 178.704 176.600 0.198 0.000 0.997 104 E CA 1.675 58.175 56.400 0.166 0.000 0.801 104 E CB -0.825 28.946 29.700 0.118 0.000 0.746 104 E HN 0.625 nan 8.360 nan 0.000 0.450 105 F N 1.159 121.197 119.950 0.146 0.000 2.043 105 F HA -0.257 4.271 4.527 0.002 0.000 0.297 105 F C 2.159 178.041 175.800 0.136 0.000 1.121 105 F CA 1.535 59.605 58.000 0.117 0.000 1.199 105 F CB -0.431 38.683 39.000 0.189 0.000 0.968 105 F HN -0.114 nan 8.300 nan 0.000 0.478 106 F N 0.765 120.975 119.950 0.433 0.000 2.250 106 F HA -0.153 4.375 4.527 0.002 0.000 0.301 106 F C 2.470 178.380 175.800 0.183 0.000 1.077 106 F CA 1.350 59.612 58.000 0.436 0.000 1.348 106 F CB -0.765 38.444 39.000 0.349 0.000 1.040 106 F HN -0.061 nan 8.300 nan 0.000 0.509 107 R N 0.646 121.254 120.500 0.179 0.000 2.189 107 R HA -0.151 4.190 4.340 0.002 0.000 0.223 107 R C 2.297 178.524 176.300 -0.122 0.000 1.092 107 R CA 1.206 57.337 56.100 0.052 0.000 0.989 107 R CB -0.428 29.904 30.300 0.052 0.000 0.876 107 R HN 0.546 nan 8.270 nan 0.000 0.457 108 Q N -0.167 119.384 119.800 -0.414 0.000 2.167 108 Q HA -0.089 4.252 4.340 0.002 0.000 0.202 108 Q C 0.125 175.829 176.000 -0.493 0.000 0.970 108 Q CA 0.881 56.343 55.803 -0.569 0.000 0.855 108 Q CB -0.301 27.907 28.738 -0.882 0.000 0.911 108 Q HN 0.133 nan 8.270 nan 0.000 0.438 109 F N 1.280 121.170 119.950 -0.100 0.000 2.410 109 F HA 0.171 4.699 4.527 0.002 0.000 0.334 109 F C 1.482 177.287 175.800 0.009 0.000 1.134 109 F CA -0.825 57.144 58.000 -0.051 0.000 1.227 109 F CB 0.573 39.527 39.000 -0.076 0.000 1.194 109 F HN -0.089 nan 8.300 nan 0.000 0.571 110 I N -0.311 120.395 120.570 0.227 0.000 3.228 110 I HA 0.228 4.399 4.170 0.002 0.000 0.279 110 I C -0.265 175.950 176.117 0.163 0.000 1.221 110 I CA 0.425 61.823 61.300 0.163 0.000 1.458 110 I CB 0.127 38.214 38.000 0.146 0.000 1.105 110 I HN 0.356 nan 8.210 nan 0.000 0.445 111 L N 0.839 122.171 121.223 0.181 0.000 2.482 111 L HA 0.625 4.966 4.340 0.002 0.000 0.263 111 L C -1.169 175.721 176.870 0.033 0.000 0.957 111 L CA -0.578 54.325 54.840 0.105 0.000 0.836 111 L CB 2.335 44.447 42.059 0.088 0.000 1.324 111 L HN -0.210 nan 8.230 nan 0.000 0.406 112 V N 4.999 124.910 119.914 -0.006 0.000 2.459 112 V HA 0.575 4.696 4.120 0.002 0.000 0.295 112 V C -0.218 175.828 176.094 -0.079 0.000 1.029 112 V CA -0.380 61.861 62.300 -0.098 0.000 0.874 112 V CB 1.696 33.510 31.823 -0.015 0.000 0.985 112 V HN 0.778 nan 8.190 nan 0.000 0.438 113 M N 4.332 123.860 119.600 -0.120 0.000 2.125 113 M HA 0.464 4.945 4.480 0.002 0.000 0.321 113 M C -0.353 175.889 176.300 -0.096 0.000 0.983 113 M CA -0.407 54.831 55.300 -0.103 0.000 0.934 113 M CB 1.379 33.904 32.600 -0.125 0.000 1.542 113 M HN 0.532 nan 8.290 nan 0.000 0.424 114 N N 2.124 120.773 118.700 -0.086 0.000 2.513 114 N HA 0.408 5.149 4.740 0.002 0.000 0.268 114 N C -0.388 175.079 175.510 -0.072 0.000 1.180 114 N CA 0.074 53.073 53.050 -0.085 0.000 0.948 114 N CB 1.211 39.628 38.487 -0.117 0.000 1.083 114 N HN 0.761 nan 8.380 nan 0.000 0.455 115 A N 2.914 125.700 122.820 -0.057 0.000 2.992 115 A HA 0.341 4.662 4.320 0.002 0.000 0.263 115 A C -0.073 177.497 177.584 -0.024 0.000 0.928 115 A CA -0.390 51.624 52.037 -0.037 0.000 1.061 115 A CB -0.188 18.794 19.000 -0.031 0.000 1.173 115 A HN 0.530 nan 8.150 nan 0.000 0.482 116 L N -0.232 120.973 121.223 -0.031 0.000 2.416 116 L HA 0.509 4.851 4.340 0.002 0.000 0.263 116 L C 0.581 177.451 176.870 0.000 0.000 1.065 116 L CA -0.620 54.209 54.840 -0.018 0.000 0.798 116 L CB 1.203 43.240 42.059 -0.036 0.000 1.267 116 L HN 0.481 nan 8.230 nan 0.000 0.467 117 D N -1.097 119.311 120.400 0.014 0.000 2.620 117 D HA 0.149 4.791 4.640 0.002 0.000 0.260 117 D C -0.718 175.605 176.300 0.039 0.000 1.367 117 D CA -0.317 53.699 54.000 0.027 0.000 0.805 117 D CB -0.298 40.520 40.800 0.030 0.000 1.096 117 D HN 0.626 nan 8.370 nan 0.000 0.488 118 N N -1.810 116.914 118.700 0.040 0.000 2.708 118 N HA 0.347 5.089 4.740 0.002 0.000 0.257 118 N C 0.086 175.642 175.510 0.076 0.000 1.373 118 N CA -0.932 52.153 53.050 0.059 0.000 0.843 118 N CB 1.549 40.069 38.487 0.054 0.000 1.503 118 N HN -0.236 nan 8.380 nan 0.000 0.504 119 R N -0.224 120.344 120.500 0.113 0.000 2.200 119 R HA 0.164 4.505 4.340 0.002 0.000 0.208 119 R C 1.548 177.946 176.300 0.163 0.000 1.033 119 R CA 1.003 57.213 56.100 0.183 0.000 1.000 119 R CB -0.247 30.174 30.300 0.202 0.000 0.906 119 R HN 0.720 nan 8.270 nan 0.000 0.462 120 A N 1.310 124.198 122.820 0.113 0.000 1.873 120 A HA -0.061 4.260 4.320 0.002 0.000 0.215 120 A C 2.317 179.959 177.584 0.097 0.000 1.186 120 A CA 1.603 53.705 52.037 0.107 0.000 0.616 120 A CB -0.484 18.563 19.000 0.079 0.000 0.823 120 A HN 0.338 nan 8.150 nan 0.000 0.442 121 A N -0.275 122.580 122.820 0.059 0.000 1.930 121 A HA -0.105 4.216 4.320 0.002 0.000 0.217 121 A C 2.218 179.822 177.584 0.034 0.000 1.175 121 A CA 1.334 53.399 52.037 0.047 0.000 0.627 121 A CB -0.410 18.599 19.000 0.015 0.000 0.815 121 A HN 0.537 nan 8.150 nan 0.000 0.443 122 R N -0.300 120.179 120.500 -0.035 0.000 2.115 122 R HA -0.071 4.270 4.340 0.002 0.000 0.230 122 R C 1.782 177.999 176.300 -0.138 0.000 1.111 122 R CA 1.503 57.464 56.100 -0.231 0.000 0.976 122 R CB -0.405 29.558 30.300 -0.562 0.000 0.870 122 R HN 0.679 nan 8.270 nan 0.000 0.445 123 N N -0.462 118.289 118.700 0.086 0.000 2.270 123 N HA -0.166 4.575 4.740 0.002 0.000 0.181 123 N C 1.662 177.205 175.510 0.055 0.000 1.016 123 N CA 0.706 53.846 53.050 0.149 0.000 0.870 123 N CB -0.063 38.540 38.487 0.193 0.000 0.979 123 N HN 0.259 nan 8.380 nan 0.000 0.431 124 H N 0.702 119.761 119.070 -0.018 0.000 2.276 124 H HA 0.006 4.563 4.556 0.002 0.000 0.301 124 H C 1.970 177.234 175.328 -0.107 0.000 1.073 124 H CA 1.407 57.428 56.048 -0.045 0.000 1.311 124 H CB -0.346 29.411 29.762 -0.008 0.000 1.379 124 H HN -0.102 nan 8.280 nan 0.000 0.494 125 V N 1.050 120.963 119.914 -0.002 0.000 2.324 125 V HA -0.321 3.800 4.120 0.002 0.000 0.250 125 V C 2.308 178.293 176.094 -0.181 0.000 1.060 125 V CA 2.168 64.424 62.300 -0.074 0.000 1.042 125 V CB -0.868 30.971 31.823 0.028 0.000 0.650 125 V HN 0.574 nan 8.190 nan 0.000 0.450 126 N N 0.158 118.764 118.700 -0.157 0.000 2.091 126 N HA -0.242 4.500 4.740 0.002 0.000 0.193 126 N C 1.925 177.313 175.510 -0.202 0.000 1.021 126 N CA 1.967 54.936 53.050 -0.136 0.000 0.862 126 N CB -0.161 38.298 38.487 -0.048 0.000 1.018 126 N HN 0.455 nan 8.380 nan 0.000 0.429 127 R N -1.061 119.267 120.500 -0.287 0.000 2.075 127 R HA 0.063 4.404 4.340 0.002 0.000 0.226 127 R C 2.090 178.164 176.300 -0.378 0.000 1.114 127 R CA 1.177 57.069 56.100 -0.346 0.000 0.972 127 R CB -0.136 29.928 30.300 -0.394 0.000 0.869 127 R HN 0.285 nan 8.270 nan 0.000 0.437 128 M N 0.185 119.449 119.600 -0.561 0.000 2.144 128 M HA -0.200 4.281 4.480 0.002 0.000 0.260 128 M C 2.242 178.253 176.300 -0.481 0.000 1.067 128 M CA 1.437 56.289 55.300 -0.745 0.000 1.095 128 M CB -1.058 30.606 32.600 -1.559 0.000 1.365 128 M HN 0.241 nan 8.290 nan 0.000 0.406 129 C N -0.394 118.727 119.300 -0.297 0.000 2.481 129 C HA 0.060 4.522 4.460 0.002 0.000 0.275 129 C C 2.854 177.808 174.990 -0.061 0.000 1.419 129 C CA 0.042 59.016 59.018 -0.073 0.000 1.773 129 C CB -1.093 26.646 27.740 -0.001 0.000 1.862 129 C HN 0.488 nan 8.230 nan 0.000 0.530 130 L N 0.787 121.942 121.223 -0.113 0.000 2.131 130 L HA -0.031 4.310 4.340 0.002 0.000 0.206 130 L C 2.829 179.659 176.870 -0.066 0.000 1.087 130 L CA 1.445 56.233 54.840 -0.087 0.000 0.767 130 L CB -0.616 41.368 42.059 -0.125 0.000 0.917 130 L HN 0.299 nan 8.230 nan 0.000 0.441 131 A N -0.208 122.555 122.820 -0.094 0.000 1.968 131 A HA 0.000 4.321 4.320 0.002 0.000 0.217 131 A C 2.211 179.788 177.584 -0.011 0.000 1.169 131 A CA 1.414 53.416 52.037 -0.057 0.000 0.638 131 A CB -0.372 18.578 19.000 -0.084 0.000 0.812 131 A HN 0.367 nan 8.150 nan 0.000 0.446 132 A N -1.205 121.618 122.820 0.005 0.000 2.275 132 A HA 0.335 4.656 4.320 0.002 0.000 0.212 132 A C 0.544 178.171 177.584 0.072 0.000 1.201 132 A CA 0.721 52.806 52.037 0.080 0.000 0.843 132 A CB -0.243 18.871 19.000 0.190 0.000 0.873 132 A HN 0.449 nan 8.150 nan 0.000 0.492 133 D N -0.340 120.083 120.400 0.039 0.000 3.205 133 D HA -0.134 4.507 4.640 0.002 0.000 0.227 133 D C -0.900 175.438 176.300 0.063 0.000 1.171 133 D CA 0.959 54.981 54.000 0.037 0.000 0.929 133 D CB -1.287 39.531 40.800 0.029 0.000 0.900 133 D HN 0.243 nan 8.370 nan 0.000 0.404 134 V N 4.296 124.255 119.914 0.074 0.000 2.777 134 V HA 0.505 4.626 4.120 0.002 0.000 0.306 134 V C -1.941 174.199 176.094 0.076 0.000 1.112 134 V CA -1.297 61.065 62.300 0.103 0.000 0.917 134 V CB 2.428 34.358 31.823 0.178 0.000 1.018 134 V HN 0.238 nan 8.190 nan 0.000 0.426 135 P HA 0.275 nan 4.420 nan 0.000 0.269 135 P C -1.031 176.296 177.300 0.045 0.000 1.209 135 P CA -0.146 62.981 63.100 0.046 0.000 0.776 135 P CB 1.440 33.166 31.700 0.044 0.000 0.876 136 L N 3.274 124.510 121.223 0.022 0.000 2.386 136 L HA 0.556 4.897 4.340 0.002 0.000 0.271 136 L C -0.998 175.865 176.870 -0.012 0.000 0.993 136 L CA -0.784 54.058 54.840 0.004 0.000 0.819 136 L CB 1.551 43.608 42.059 -0.003 0.000 1.294 136 L HN 0.198 nan 8.230 nan 0.000 0.414 137 I N 3.817 124.370 120.570 -0.029 0.000 2.336 137 I HA 0.469 4.640 4.170 0.002 0.000 0.292 137 I C -0.350 175.734 176.117 -0.056 0.000 0.991 137 I CA -0.454 60.823 61.300 -0.038 0.000 1.227 137 I CB 1.551 39.525 38.000 -0.044 0.000 1.366 137 I HN 0.592 nan 8.210 nan 0.000 0.466 138 E N 5.312 125.481 120.200 -0.051 0.000 2.212 138 E HA 0.732 5.083 4.350 0.002 0.000 0.270 138 E C -0.981 175.587 176.600 -0.054 0.000 0.956 138 E CA -0.485 55.873 56.400 -0.070 0.000 0.825 138 E CB 1.696 31.367 29.700 -0.047 0.000 1.167 138 E HN 0.623 nan 8.360 nan 0.000 0.400 139 S N 0.928 116.595 115.700 -0.054 0.000 2.643 139 S HA 0.932 5.403 4.470 0.002 0.000 0.270 139 S C -0.418 174.172 174.600 -0.017 0.000 1.166 139 S CA -0.449 57.726 58.200 -0.042 0.000 0.815 139 S CB 1.295 64.465 63.200 -0.050 0.000 1.139 139 S HN 0.781 nan 8.310 nan 0.000 0.472 140 G N 0.230 109.027 108.800 -0.005 0.000 2.702 140 G HA2 0.653 4.614 3.960 0.002 0.000 0.296 140 G HA3 0.653 4.614 3.960 0.002 0.000 0.296 140 G C -0.908 174.007 174.900 0.026 0.000 1.463 140 G CA 0.035 45.148 45.100 0.021 0.000 0.890 140 G HN 1.497 nan 8.290 nan 0.000 0.534 141 T N -2.017 112.554 114.554 0.029 0.000 2.906 141 T HA 0.946 5.297 4.350 0.002 0.000 0.295 141 T C -0.451 174.268 174.700 0.032 0.000 1.075 141 T CA -0.367 61.751 62.100 0.031 0.000 1.005 141 T CB 2.205 71.083 68.868 0.017 0.000 1.136 141 T HN 2.267 nan 8.240 nan 0.000 0.498 142 A N 0.442 123.280 122.820 0.030 0.000 2.500 142 A HA 0.806 5.127 4.320 0.002 0.000 0.291 142 A C 0.681 178.256 177.584 -0.015 0.000 1.048 142 A CA 0.141 52.185 52.037 0.011 0.000 0.791 142 A CB 0.656 19.673 19.000 0.029 0.000 1.309 142 A HN 2.396 nan 8.150 nan 0.000 0.397 143 G N 1.358 110.107 108.800 -0.085 0.000 2.629 143 G HA2 -0.362 3.599 3.960 0.002 0.000 0.313 143 G HA3 -0.362 3.599 3.960 0.002 0.000 0.313 143 G C 0.640 175.385 174.900 -0.258 0.000 1.217 143 G CA 1.355 46.315 45.100 -0.234 0.000 0.994 143 G HN 1.428 nan 8.290 nan 0.000 0.549 144 Y N 1.162 121.483 120.300 0.035 0.000 2.490 144 Y HA 0.507 5.058 4.550 0.002 0.000 0.281 144 Y C 1.516 177.440 175.900 0.039 0.000 1.174 144 Y CA 0.007 58.126 58.100 0.033 0.000 1.295 144 Y CB 0.046 38.524 38.460 0.030 0.000 1.062 144 Y HN 0.238 nan 8.280 nan 0.000 0.522 145 L N -0.939 120.378 121.223 0.158 0.000 2.313 145 L HA 0.905 5.246 4.340 0.002 0.000 0.268 145 L C 0.426 177.360 176.870 0.106 0.000 1.010 145 L CA -0.755 54.170 54.840 0.141 0.000 0.814 145 L CB 1.966 44.111 42.059 0.143 0.000 1.304 145 L HN 0.076 nan 8.230 nan 0.000 0.441 146 G N 0.542 109.411 108.800 0.116 0.000 2.342 146 G HA2 0.501 4.462 3.960 0.002 0.000 0.297 146 G HA3 0.501 4.462 3.960 0.002 0.000 0.297 146 G C -2.380 172.549 174.900 0.049 0.000 1.313 146 G CA -0.341 44.809 45.100 0.083 0.000 0.830 146 G HN 0.536 nan 8.290 nan 0.000 0.506 147 Q N -1.079 118.698 119.800 -0.039 0.000 2.534 147 Q HA 0.743 5.084 4.340 0.002 0.000 0.290 147 Q C -1.999 173.901 176.000 -0.167 0.000 0.991 147 Q CA -0.912 54.766 55.803 -0.208 0.000 0.783 147 Q CB 1.775 30.209 28.738 -0.508 0.000 1.470 147 Q HN 1.079 nan 8.270 nan 0.000 0.406 148 V N 0.502 120.287 119.914 -0.215 0.000 2.876 148 V HA 0.842 4.963 4.120 0.002 0.000 0.312 148 V C -0.670 175.330 176.094 -0.157 0.000 1.085 148 V CA -0.251 61.965 62.300 -0.140 0.000 0.945 148 V CB 1.989 33.752 31.823 -0.099 0.000 1.017 148 V HN 0.988 nan 8.190 nan 0.000 0.428 149 T N 1.757 116.254 114.554 -0.095 0.000 2.821 149 T HA 0.552 4.903 4.350 0.002 0.000 0.306 149 T C -0.947 173.735 174.700 -0.030 0.000 1.313 149 T CA -0.227 61.834 62.100 -0.065 0.000 1.012 149 T CB 2.047 70.886 68.868 -0.049 0.000 1.298 149 T HN 0.727 nan 8.240 nan 0.000 0.502 150 T N 2.753 117.298 114.554 -0.014 0.000 2.859 150 T HA 0.729 5.080 4.350 0.002 0.000 0.281 150 T C -0.493 174.212 174.700 0.009 0.000 1.005 150 T CA -0.463 61.635 62.100 -0.003 0.000 1.025 150 T CB 0.720 69.588 68.868 0.001 0.000 0.977 150 T HN 0.464 nan 8.240 nan 0.000 0.458 151 I N 2.580 123.155 120.570 0.010 0.000 2.466 151 I HA 0.540 4.711 4.170 0.002 0.000 0.289 151 I C -0.464 175.658 176.117 0.008 0.000 1.026 151 I CA -0.836 60.471 61.300 0.012 0.000 1.078 151 I CB 1.913 39.922 38.000 0.016 0.000 1.249 151 I HN 0.333 nan 8.210 nan 0.000 0.429 152 K N 6.448 126.851 120.400 0.005 0.000 2.637 152 K HA 0.265 4.586 4.320 0.002 0.000 0.248 152 K C -0.707 175.892 176.600 -0.001 0.000 0.971 152 K CA -0.730 55.561 56.287 0.007 0.000 0.858 152 K CB 1.165 33.672 32.500 0.012 0.000 1.170 152 K HN 0.396 nan 8.250 nan 0.000 0.443 153 K N 2.601 122.998 120.400 -0.005 0.000 2.473 153 K HA 0.085 4.406 4.320 0.002 0.000 0.277 153 K C 0.602 177.198 176.600 -0.007 0.000 1.052 153 K CA 1.909 58.188 56.287 -0.013 0.000 1.114 153 K CB -0.203 32.289 32.500 -0.013 0.000 0.869 153 K HN 0.862 nan 8.250 nan 0.000 0.481 154 G N 2.106 110.899 108.800 -0.012 0.000 2.268 154 G HA2 -0.276 3.685 3.960 0.002 0.000 0.240 154 G HA3 -0.276 3.685 3.960 0.002 0.000 0.240 154 G C 0.563 175.461 174.900 -0.004 0.000 1.010 154 G CA 0.223 45.318 45.100 -0.008 0.000 0.618 154 G HN 0.479 nan 8.290 nan 0.000 0.516 155 V N 0.890 120.803 119.914 -0.002 0.000 2.743 155 V HA 0.333 4.454 4.120 0.002 0.000 0.237 155 V C 1.646 177.741 176.094 0.002 0.000 1.113 155 V CA 2.220 64.522 62.300 0.002 0.000 1.141 155 V CB 0.262 32.089 31.823 0.007 0.000 0.873 155 V HN 1.010 nan 8.190 nan 0.000 0.486 156 T N -0.533 114.020 114.554 -0.000 0.000 2.949 156 T HA 0.511 4.862 4.350 0.002 0.000 0.287 156 T C -0.183 174.509 174.700 -0.012 0.000 1.034 156 T CA -0.608 61.493 62.100 0.002 0.000 1.018 156 T CB 1.850 70.724 68.868 0.010 0.000 1.135 156 T HN 0.567 nan 8.240 nan 0.000 0.532 157 E N -0.164 120.027 120.200 -0.015 0.000 2.422 157 E HA 0.315 4.666 4.350 0.002 0.000 0.260 157 E C 0.472 177.048 176.600 -0.039 0.000 1.108 157 E CA -1.101 55.269 56.400 -0.050 0.000 0.943 157 E CB 0.130 29.784 29.700 -0.078 0.000 0.961 157 E HN 0.907 nan 8.360 nan 0.000 0.443 158 C N 1.361 120.621 119.300 -0.067 0.000 2.345 158 C HA 0.260 4.721 4.460 0.002 0.000 0.369 158 C C 1.519 176.513 174.990 0.007 0.000 1.273 158 C CA -0.778 58.218 59.018 -0.036 0.000 2.310 158 C CB -0.151 27.540 27.740 -0.083 0.000 2.219 158 C HN 0.915 nan 8.230 nan 0.000 0.587 159 Y N 0.955 121.203 120.300 -0.087 0.000 2.298 159 Y HA -0.056 4.495 4.550 0.002 0.000 0.287 159 Y C 2.080 177.951 175.900 -0.047 0.000 1.164 159 Y CA 2.410 60.478 58.100 -0.054 0.000 1.229 159 Y CB -0.166 38.263 38.460 -0.052 0.000 0.977 159 Y HN 0.819 nan 8.280 nan 0.000 0.538 160 E N -2.638 117.464 120.200 -0.162 0.000 2.603 160 E HA 0.077 4.428 4.350 0.002 0.000 0.211 160 E C 1.723 178.205 176.600 -0.197 0.000 0.995 160 E CA 0.029 56.297 56.400 -0.220 0.000 0.990 160 E CB -0.278 29.283 29.700 -0.232 0.000 1.036 160 E HN 0.306 nan 8.360 nan 0.000 0.475 161 C N 0.632 119.801 119.300 -0.219 0.000 2.411 161 C HA -0.101 4.360 4.460 0.002 0.000 0.279 161 C C 0.953 175.710 174.990 -0.389 0.000 1.288 161 C CA 1.084 59.917 59.018 -0.308 0.000 1.764 161 C CB -0.926 26.591 27.740 -0.373 0.000 1.974 161 C HN 0.397 nan 8.230 nan 0.000 0.498 162 H N -0.458 118.579 119.070 -0.054 0.000 2.547 162 H HA 0.319 4.876 4.556 0.002 0.000 0.342 162 H C -2.241 173.059 175.328 -0.048 0.000 1.048 162 H CA -1.705 54.323 56.048 -0.033 0.000 1.204 162 H CB 0.833 30.577 29.762 -0.030 0.000 1.493 162 H HN 0.101 nan 8.280 nan 0.000 0.511 163 P HA -0.035 nan 4.420 nan 0.000 0.264 163 P C -0.671 176.648 177.300 0.031 0.000 1.183 163 P CA 0.033 63.186 63.100 0.088 0.000 0.763 163 P CB 1.128 32.880 31.700 0.086 0.000 0.807 164 K N 3.055 123.455 120.400 -0.001 0.000 2.393 164 K HA 0.673 4.994 4.320 0.002 0.000 0.241 164 K C -2.465 174.138 176.600 0.005 0.000 1.055 164 K CA -2.119 54.158 56.287 -0.018 0.000 0.951 164 K CB -0.958 31.500 32.500 -0.071 0.000 1.285 164 K HN 0.177 nan 8.250 nan 0.000 0.500 165 P HA 0.138 nan 4.420 nan 0.000 0.271 165 P C -0.874 176.432 177.300 0.009 0.000 1.216 165 P CA -0.131 62.973 63.100 0.006 0.000 0.776 165 P CB 0.485 32.191 31.700 0.011 0.000 0.881 166 T N 1.908 116.456 114.554 -0.010 0.000 2.913 166 T HA 0.137 4.488 4.350 0.002 0.000 0.287 166 T C 0.147 174.832 174.700 -0.025 0.000 1.008 166 T CA -0.593 61.498 62.100 -0.015 0.000 1.067 166 T CB 0.491 69.334 68.868 -0.042 0.000 0.996 166 T HN 0.364 nan 8.240 nan 0.000 0.513 167 Q N 1.452 121.243 119.800 -0.015 0.000 2.315 167 Q HA 0.025 4.366 4.340 0.002 0.000 0.289 167 Q C 0.366 176.317 176.000 -0.080 0.000 1.044 167 Q CA 0.255 56.044 55.803 -0.023 0.000 0.920 167 Q CB 0.504 29.245 28.738 0.006 0.000 1.214 167 Q HN 0.406 nan 8.270 nan 0.000 0.392 168 R N 1.671 122.103 120.500 -0.114 0.000 2.522 168 R HA 0.038 4.379 4.340 0.002 0.000 0.284 168 R C -0.561 175.491 176.300 -0.413 0.000 1.032 168 R CA 0.562 56.502 56.100 -0.267 0.000 1.049 168 R CB 0.590 30.730 30.300 -0.266 0.000 0.956 168 R HN 0.418 nan 8.270 nan 0.000 0.422 169 T N 4.373 118.607 114.554 -0.532 0.000 2.841 169 T HA 0.526 4.877 4.350 0.002 0.000 0.283 169 T C -1.389 172.962 174.700 -0.582 0.000 1.000 169 T CA -0.478 61.378 62.100 -0.407 0.000 0.977 169 T CB 0.424 69.176 68.868 -0.193 0.000 0.979 169 T HN 0.359 nan 8.240 nan 0.000 0.446 170 F N 4.863 124.827 119.950 0.024 0.000 2.482 170 F HA 0.463 4.991 4.527 0.002 0.000 0.331 170 F C -1.719 174.074 175.800 -0.013 0.000 1.115 170 F CA -2.322 55.672 58.000 -0.010 0.000 0.955 170 F CB 1.156 40.136 39.000 -0.033 0.000 1.136 170 F HN 0.353 nan 8.300 nan 0.000 0.452 171 P HA -0.009 nan 4.420 nan 0.000 0.260 171 P C 0.880 178.221 177.300 0.068 0.000 1.172 171 P CA 0.415 63.550 63.100 0.058 0.000 0.760 171 P CB 0.649 32.355 31.700 0.010 0.000 0.773 172 G N 2.172 111.019 108.800 0.079 0.000 2.505 172 G HA2 -0.333 3.628 3.960 0.002 0.000 0.220 172 G HA3 -0.333 3.628 3.960 0.002 0.000 0.220 172 G C 1.572 176.507 174.900 0.059 0.000 1.145 172 G CA 0.824 45.986 45.100 0.103 0.000 0.761 172 G HN 0.523 nan 8.290 nan 0.000 0.571 173 C N 0.383 119.690 119.300 0.012 0.000 2.435 173 C HA 0.020 4.481 4.460 0.002 0.000 0.279 173 C C 3.203 178.153 174.990 -0.068 0.000 1.321 173 C CA 1.427 60.433 59.018 -0.021 0.000 1.752 173 C CB -1.012 26.702 27.740 -0.044 0.000 1.959 173 C HN 0.460 nan 8.230 nan 0.000 0.500 174 T N 1.180 115.669 114.554 -0.108 0.000 2.821 174 T HA -0.048 4.303 4.350 0.002 0.000 0.267 174 T C 1.690 176.215 174.700 -0.290 0.000 1.046 174 T CA 1.045 63.003 62.100 -0.237 0.000 1.139 174 T CB -0.101 68.578 68.868 -0.315 0.000 0.871 174 T HN 0.328 nan 8.240 nan 0.000 0.454 175 I N 1.201 121.675 120.570 -0.160 0.000 2.277 175 I HA 0.028 4.199 4.170 0.002 0.000 0.243 175 I C 2.337 178.478 176.117 0.041 0.000 1.094 175 I CA 1.342 62.585 61.300 -0.094 0.000 1.393 175 I CB -0.832 37.172 38.000 0.008 0.000 1.078 175 I HN 0.208 nan 8.210 nan 0.000 0.417 176 R N 0.194 120.756 120.500 0.103 0.000 2.210 176 R HA 0.020 4.361 4.340 0.002 0.000 0.203 176 R C 1.594 177.964 176.300 0.116 0.000 1.010 176 R CA 0.667 56.878 56.100 0.185 0.000 1.008 176 R CB 0.084 30.499 30.300 0.192 0.000 0.923 176 R HN 0.361 nan 8.270 nan 0.000 0.469 177 N N -0.610 118.117 118.700 0.045 0.000 2.672 177 N HA -0.014 4.727 4.740 0.002 0.000 0.229 177 N C 0.269 175.871 175.510 0.152 0.000 1.043 177 N CA 1.203 54.319 53.050 0.111 0.000 0.932 177 N CB 0.702 39.208 38.487 0.031 0.000 1.500 177 N HN 0.081 nan 8.380 nan 0.000 0.445 178 T N 0.118 114.651 114.554 -0.035 0.000 3.514 178 T HA 0.386 4.737 4.350 0.002 0.000 0.259 178 T C -2.946 171.634 174.700 -0.199 0.000 1.466 178 T CA -1.632 60.464 62.100 -0.006 0.000 1.562 178 T CB 1.215 70.044 68.868 -0.064 0.000 0.924 178 T HN -0.078 nan 8.240 nan 0.000 0.678 179 P HA 0.224 nan 4.420 nan 0.000 0.269 179 P C 0.492 177.716 177.300 -0.126 0.000 1.215 179 P CA -0.143 62.738 63.100 -0.364 0.000 0.780 179 P CB 1.122 32.426 31.700 -0.660 0.000 0.898 180 S N -1.384 114.418 115.700 0.170 0.000 2.700 180 S HA 0.146 4.617 4.470 0.002 0.000 0.272 180 S C 0.027 174.586 174.600 -0.069 0.000 1.052 180 S CA -0.475 57.764 58.200 0.065 0.000 1.317 180 S CB 0.216 63.480 63.200 0.107 0.000 1.212 180 S HN 0.463 nan 8.310 nan 0.000 0.675 181 E N 1.186 121.201 120.200 -0.309 0.000 2.343 181 E HA 0.384 4.735 4.350 0.002 0.000 0.270 181 E C -2.702 173.668 176.600 -0.384 0.000 0.895 181 E CA -2.146 53.995 56.400 -0.431 0.000 0.767 181 E CB 1.543 30.862 29.700 -0.635 0.000 1.248 181 E HN -0.171 nan 8.360 nan 0.000 0.440 182 P HA -0.136 nan 4.420 nan 0.000 0.218 182 P C 1.465 178.638 177.300 -0.213 0.000 1.148 182 P CA 0.701 63.696 63.100 -0.175 0.000 0.822 182 P CB 0.167 31.802 31.700 -0.109 0.000 0.784 183 I N -0.585 119.813 120.570 -0.286 0.000 2.264 183 I HA -0.260 3.912 4.170 0.002 0.000 0.248 183 I C 1.965 177.849 176.117 -0.388 0.000 1.111 183 I CA 1.687 62.817 61.300 -0.283 0.000 1.382 183 I CB -1.027 36.853 38.000 -0.200 0.000 1.060 183 I HN 0.111 nan 8.210 nan 0.000 0.418 184 H N -1.643 117.127 119.070 -0.500 0.000 2.421 184 H HA -0.146 4.411 4.556 0.002 0.000 0.298 184 H C 2.310 177.448 175.328 -0.316 0.000 1.087 184 H CA 1.220 56.946 56.048 -0.537 0.000 1.330 184 H CB -0.202 29.283 29.762 -0.463 0.000 1.388 184 H HN 0.388 nan 8.280 nan 0.000 0.526 185 C N 0.152 119.378 119.300 -0.124 0.000 2.492 185 C HA 0.004 4.465 4.460 0.002 0.000 0.279 185 C C 2.667 177.685 174.990 0.046 0.000 1.335 185 C CA 0.173 59.156 59.018 -0.059 0.000 1.734 185 C CB -0.503 27.181 27.740 -0.094 0.000 2.027 185 C HN 0.508 nan 8.230 nan 0.000 0.496 186 I N 0.440 120.986 120.570 -0.040 0.000 2.286 186 I HA -0.134 4.037 4.170 0.002 0.000 0.245 186 I C 2.434 178.497 176.117 -0.090 0.000 1.104 186 I CA 1.228 62.506 61.300 -0.038 0.000 1.397 186 I CB -0.429 37.532 38.000 -0.065 0.000 1.072 186 I HN 0.107 nan 8.210 nan 0.000 0.417 187 V N -0.052 119.761 119.914 -0.167 0.000 2.407 187 V HA -0.290 3.831 4.120 0.002 0.000 0.248 187 V C 2.136 177.970 176.094 -0.434 0.000 1.055 187 V CA 1.876 63.993 62.300 -0.306 0.000 1.049 187 V CB -0.623 30.991 31.823 -0.348 0.000 0.662 187 V HN 0.612 nan 8.190 nan 0.000 0.455 188 W N 0.964 122.020 121.300 -0.407 0.000 2.338 188 W HA -0.254 4.407 4.660 0.002 0.000 0.304 188 W C 2.395 178.890 176.519 -0.041 0.000 1.212 188 W CA 2.247 59.445 57.345 -0.244 0.000 1.264 188 W CB -0.294 29.084 29.460 -0.137 0.000 1.142 188 W HN 0.200 nan 8.180 nan 0.000 0.512 189 A N 0.048 122.964 122.820 0.160 0.000 1.929 189 A HA -0.137 4.184 4.320 0.002 0.000 0.216 189 A C 1.945 179.605 177.584 0.126 0.000 1.176 189 A CA 1.662 53.793 52.037 0.158 0.000 0.628 189 A CB -0.571 18.567 19.000 0.231 0.000 0.816 189 A HN 0.352 nan 8.150 nan 0.000 0.444 190 K N -1.031 119.338 120.400 -0.052 0.000 2.026 190 K HA -0.133 4.188 4.320 0.002 0.000 0.208 190 K C 1.875 178.556 176.600 0.134 0.000 1.048 190 K CA 1.741 57.937 56.287 -0.152 0.000 0.929 190 K CB -0.415 31.882 32.500 -0.337 0.000 0.713 190 K HN 0.711 nan 8.250 nan 0.000 0.439 191 Y N 0.650 120.913 120.300 -0.062 0.000 2.181 191 Y HA -0.237 4.314 4.550 0.002 0.000 0.288 191 Y C 2.459 178.318 175.900 -0.069 0.000 1.146 191 Y CA 0.101 58.166 58.100 -0.059 0.000 1.164 191 Y CB -0.104 38.289 38.460 -0.113 0.000 0.982 191 Y HN 0.055 nan 8.280 nan 0.000 0.515 192 L N 0.090 121.313 121.223 0.000 0.000 2.042 192 L HA -0.254 4.088 4.340 0.002 0.000 0.210 192 L C 2.175 179.161 176.870 0.193 0.000 1.076 192 L CA 1.585 56.400 54.840 -0.042 0.000 0.749 192 L CB -1.094 40.827 42.059 -0.230 0.000 0.893 192 L HN 0.231 nan 8.230 nan 0.000 0.432 193 F N 0.397 120.483 119.950 0.226 0.000 2.126 193 F HA -0.291 4.237 4.527 0.002 0.000 0.299 193 F C 2.481 178.359 175.800 0.130 0.000 1.096 193 F CA 2.073 60.164 58.000 0.153 0.000 1.255 193 F CB -0.454 38.685 39.000 0.231 0.000 0.997 193 F HN 0.371 nan 8.300 nan 0.000 0.479 194 N N 0.140 119.093 118.700 0.422 0.000 2.142 194 N HA -0.197 4.544 4.740 0.002 0.000 0.186 194 N C 1.670 177.201 175.510 0.035 0.000 1.023 194 N CA 1.447 54.651 53.050 0.258 0.000 0.852 194 N CB -0.202 38.413 38.487 0.214 0.000 0.998 194 N HN 0.436 nan 8.380 nan 0.000 0.424 195 Q N 0.526 120.315 119.800 -0.019 0.000 2.124 195 Q HA -0.045 4.297 4.340 0.002 0.000 0.202 195 Q C 2.243 178.135 176.000 -0.181 0.000 0.977 195 Q CA 0.788 56.538 55.803 -0.088 0.000 0.850 195 Q CB -0.164 28.519 28.738 -0.092 0.000 0.901 195 Q HN 0.502 nan 8.270 nan 0.000 0.429 196 L N -1.814 119.215 121.223 -0.325 0.000 2.168 196 L HA 0.038 4.380 4.340 0.002 0.000 0.203 196 L C 1.477 177.895 176.870 -0.753 0.000 1.078 196 L CA 0.742 55.211 54.840 -0.619 0.000 0.780 196 L CB 0.019 41.475 42.059 -1.004 0.000 0.939 196 L HN 0.102 nan 8.230 nan 0.000 0.451 197 F N -1.468 118.263 119.950 -0.365 0.000 2.789 197 F HA 0.302 4.830 4.527 0.002 0.000 0.320 197 F C 1.456 177.083 175.800 -0.289 0.000 1.079 197 F CA -0.154 57.565 58.000 -0.468 0.000 1.205 197 F CB 0.225 38.611 39.000 -1.023 0.000 1.046 197 F HN -0.088 nan 8.300 nan 0.000 0.586 198 G N -0.201 108.581 108.800 -0.030 0.000 2.782 198 G HA2 0.264 4.225 3.960 0.002 0.000 0.201 198 G HA3 0.264 4.225 3.960 0.002 0.000 0.201 198 G C -0.941 173.994 174.900 0.058 0.000 1.374 198 G CA -0.410 44.760 45.100 0.116 0.000 1.039 198 G HN 0.050 nan 8.290 nan 0.000 0.576 199 E N 0.570 120.814 120.200 0.074 0.000 2.070 199 E HA 0.203 4.554 4.350 0.002 0.000 0.282 199 E C 0.075 176.683 176.600 0.014 0.000 1.104 199 E CA -0.120 56.303 56.400 0.038 0.000 0.876 199 E CB 0.340 30.067 29.700 0.047 0.000 1.055 199 E HN 0.406 nan 8.360 nan 0.000 0.401 200 E N 3.630 123.826 120.200 -0.006 0.000 2.568 200 E HA -0.148 4.203 4.350 0.002 0.000 0.262 200 E C -0.795 175.790 176.600 -0.025 0.000 0.961 200 E CA 0.572 56.958 56.400 -0.023 0.000 0.945 200 E CB 0.509 30.192 29.700 -0.028 0.000 0.924 200 E HN 0.338 nan 8.360 nan 0.000 0.467 201 D N 2.828 123.200 120.400 -0.047 0.000 2.890 201 D HA 0.247 4.888 4.640 0.002 0.000 0.233 201 D C -0.146 176.106 176.300 -0.080 0.000 1.306 201 D CA -0.105 53.860 54.000 -0.060 0.000 0.929 201 D CB 1.436 42.190 40.800 -0.076 0.000 1.512 201 D HN 0.383 nan 8.370 nan 0.000 0.568 202 A N 3.294 126.082 122.820 -0.054 0.000 2.067 202 A HA -0.088 4.233 4.320 0.002 0.000 0.219 202 A C 1.335 178.879 177.584 -0.067 0.000 1.158 202 A CA 1.027 53.035 52.037 -0.048 0.000 0.661 202 A CB -0.072 18.916 19.000 -0.020 0.000 0.801 202 A HN 0.533 nan 8.150 nan 0.000 0.452 203 D N -0.566 119.779 120.400 -0.091 0.000 2.371 203 D HA -0.020 4.621 4.640 0.002 0.000 0.221 203 D C 1.168 177.319 176.300 -0.249 0.000 0.986 203 D CA 0.818 54.752 54.000 -0.109 0.000 0.899 203 D CB 0.018 40.767 40.800 -0.085 0.000 0.902 203 D HN 0.562 nan 8.370 nan 0.000 0.530 204 Q N 0.066 119.666 119.800 -0.335 0.000 2.141 204 Q HA 0.084 4.425 4.340 0.002 0.000 0.248 204 Q C -0.232 175.628 176.000 -0.233 0.000 0.834 204 Q CA -0.260 55.145 55.803 -0.665 0.000 1.096 204 Q CB 1.036 29.343 28.738 -0.719 0.000 1.189 204 Q HN 0.083 nan 8.270 nan 0.000 0.471 205 E N 0.760 120.915 120.200 -0.075 0.000 2.404 205 E HA 0.015 4.366 4.350 0.002 0.000 0.261 205 E C 0.737 177.389 176.600 0.087 0.000 1.074 205 E CA 0.205 56.605 56.400 0.000 0.000 0.917 205 E CB 1.649 31.353 29.700 0.006 0.000 0.965 205 E HN 0.156 nan 8.360 nan 0.000 0.433 206 V N -0.285 119.653 119.914 0.039 0.000 3.556 206 V HA 0.207 4.328 4.120 0.002 0.000 0.287 206 V C 0.917 177.169 176.094 0.264 0.000 1.422 206 V CA -0.358 61.981 62.300 0.065 0.000 1.038 206 V CB 0.737 32.317 31.823 -0.406 0.000 0.850 206 V HN 0.340 nan 8.190 nan 0.000 0.437 207 S N 1.997 117.778 115.700 0.136 0.000 2.584 207 S HA 0.415 4.886 4.470 0.002 0.000 0.270 207 S C -2.339 172.353 174.600 0.154 0.000 1.346 207 S CA -0.587 57.680 58.200 0.111 0.000 1.018 207 S CB 0.708 63.923 63.200 0.026 0.000 0.899 207 S HN 0.357 nan 8.310 nan 0.000 0.542 208 P HA 0.117 nan 4.420 nan 0.000 0.268 208 P C -1.093 176.303 177.300 0.160 0.000 1.205 208 P CA -0.086 63.135 63.100 0.201 0.000 0.771 208 P CB 0.314 32.203 31.700 0.315 0.000 0.858 209 D N 2.350 122.837 120.400 0.145 0.000 2.441 209 D HA 0.072 4.713 4.640 0.002 0.000 0.221 209 D C 1.138 177.506 176.300 0.113 0.000 1.156 209 D CA -0.321 53.744 54.000 0.108 0.000 0.896 209 D CB 0.290 41.132 40.800 0.071 0.000 1.028 209 D HN 0.019 nan 8.370 nan 0.000 0.509 210 R N 3.233 123.825 120.500 0.153 0.000 2.193 210 R HA -0.024 4.317 4.340 0.002 0.000 0.229 210 R C 1.317 177.656 176.300 0.066 0.000 1.110 210 R CA 1.438 57.630 56.100 0.153 0.000 0.988 210 R CB -0.250 30.176 30.300 0.211 0.000 0.871 210 R HN 0.341 nan 8.270 nan 0.000 0.458 211 A N 0.071 122.919 122.820 0.046 0.000 2.302 211 A HA 0.082 4.403 4.320 0.002 0.000 0.219 211 A C -0.034 177.542 177.584 -0.014 0.000 1.243 211 A CA -0.141 51.906 52.037 0.017 0.000 0.856 211 A CB -0.425 18.588 19.000 0.022 0.000 0.893 211 A HN 0.259 nan 8.150 nan 0.000 0.491 212 D N 1.153 121.536 120.400 -0.028 0.000 2.487 212 D HA 0.043 4.684 4.640 0.002 0.000 0.243 212 D C -1.395 174.842 176.300 -0.105 0.000 1.154 212 D CA -1.366 52.594 54.000 -0.067 0.000 0.876 212 D CB 1.158 41.904 40.800 -0.090 0.000 1.161 212 D HN 0.130 nan 8.370 nan 0.000 0.478 213 P HA -0.042 nan 4.420 nan 0.000 0.233 213 P C 0.655 177.843 177.300 -0.188 0.000 1.167 213 P CA 0.626 63.652 63.100 -0.123 0.000 0.770 213 P CB 0.355 32.003 31.700 -0.088 0.000 0.837 214 E N -0.227 119.848 120.200 -0.207 0.000 2.418 214 E HA 0.034 4.385 4.350 0.002 0.000 0.197 214 E C 1.581 177.944 176.600 -0.394 0.000 1.026 214 E CA 0.530 56.768 56.400 -0.271 0.000 0.862 214 E CB -0.126 29.423 29.700 -0.252 0.000 0.799 214 E HN 0.202 nan 8.360 nan 0.000 0.518 215 A N 0.325 122.923 122.820 -0.369 0.000 2.390 215 A HA 0.512 4.833 4.320 0.002 0.000 0.232 215 A C 0.689 177.943 177.584 -0.550 0.000 1.233 215 A CA -0.014 51.749 52.037 -0.456 0.000 0.907 215 A CB 0.464 19.285 19.000 -0.298 0.000 0.967 215 A HN 0.163 nan 8.150 nan 0.000 0.512 216 A N -0.711 121.819 122.820 -0.484 0.000 2.281 216 A HA 0.722 5.044 4.320 0.002 0.000 0.329 216 A C -0.632 176.630 177.584 -0.535 0.000 1.122 216 A CA -0.562 51.243 52.037 -0.387 0.000 0.850 216 A CB 0.423 19.349 19.000 -0.122 0.000 1.207 216 A HN 0.510 nan 8.150 nan 0.000 0.495 236 K N 4.509 124.912 120.400 0.006 0.000 2.258 236 K HA 0.440 4.761 4.320 0.002 0.000 0.264 236 K C -0.149 176.438 176.600 -0.022 0.000 1.007 236 K CA -0.192 56.092 56.287 -0.005 0.000 0.941 236 K CB 0.711 33.209 32.500 -0.002 0.000 0.966 236 K HN 0.596 nan 8.250 nan 0.000 0.480 237 R N 2.667 123.135 120.500 -0.054 0.000 2.596 237 R HA 0.421 4.763 4.340 0.002 0.000 0.267 237 R C -0.218 176.044 176.300 -0.063 0.000 1.026 237 R CA -0.862 55.184 56.100 -0.090 0.000 1.087 237 R CB 0.297 30.477 30.300 -0.200 0.000 1.132 237 R HN 0.410 nan 8.270 nan 0.000 0.531 238 I N 1.787 122.326 120.570 -0.051 0.000 2.505 238 I HA -0.005 4.166 4.170 0.002 0.000 0.287 238 I C 1.199 177.316 176.117 -0.000 0.000 1.104 238 I CA -0.265 61.043 61.300 0.013 0.000 1.387 238 I CB 0.641 38.707 38.000 0.110 0.000 1.404 238 I HN 0.753 nan 8.210 nan 0.000 0.528 239 S N 3.978 119.683 115.700 0.009 0.000 2.589 239 S HA 0.001 4.472 4.470 0.002 0.000 0.256 239 S C 1.173 175.791 174.600 0.029 0.000 1.383 239 S CA 0.331 58.532 58.200 0.002 0.000 0.983 239 S CB 0.598 63.796 63.200 -0.004 0.000 0.908 239 S HN 0.691 nan 8.310 nan 0.000 0.572 240 T N 1.186 115.738 114.554 -0.004 0.000 2.770 240 T HA -0.016 4.335 4.350 0.002 0.000 0.258 240 T C 1.824 176.501 174.700 -0.037 0.000 1.039 240 T CA 1.331 63.428 62.100 -0.004 0.000 1.143 240 T CB -0.543 68.296 68.868 -0.049 0.000 0.866 240 T HN 0.736 nan 8.240 nan 0.000 0.428 241 K N 1.412 121.764 120.400 -0.081 0.000 2.044 241 K HA -0.169 4.152 4.320 0.002 0.000 0.210 241 K C 2.266 178.815 176.600 -0.086 0.000 1.049 241 K CA 1.424 57.644 56.287 -0.113 0.000 0.927 241 K CB -0.184 32.273 32.500 -0.071 0.000 0.713 241 K HN 0.131 nan 8.250 nan 0.000 0.443 242 E N -0.265 119.920 120.200 -0.025 0.000 2.110 242 E HA -0.220 4.131 4.350 0.002 0.000 0.193 242 E C 1.757 178.357 176.600 -0.001 0.000 0.988 242 E CA 1.087 57.483 56.400 -0.007 0.000 0.804 242 E CB -0.439 29.276 29.700 0.024 0.000 0.745 242 E HN 0.598 nan 8.360 nan 0.000 0.458 243 W N 1.340 122.565 121.300 -0.125 0.000 2.467 243 W HA -0.015 4.646 4.660 0.002 0.000 0.275 243 W C 1.877 178.289 176.519 -0.178 0.000 1.239 243 W CA 1.478 58.750 57.345 -0.121 0.000 1.266 243 W CB -0.045 29.352 29.460 -0.105 0.000 1.112 243 W HN 0.015 nan 8.180 nan 0.000 0.576 244 A N 1.374 123.998 122.820 -0.327 0.000 1.902 244 A HA -0.221 4.100 4.320 0.002 0.000 0.217 244 A C 2.003 179.278 177.584 -0.514 0.000 1.181 244 A CA 2.013 53.661 52.037 -0.648 0.000 0.623 244 A CB -0.717 17.633 19.000 -1.083 0.000 0.818 244 A HN 0.315 nan 8.150 nan 0.000 0.443 245 K N 0.352 120.586 120.400 -0.277 0.000 2.057 245 K HA -0.102 4.219 4.320 0.002 0.000 0.206 245 K C 2.272 178.777 176.600 -0.158 0.000 1.050 245 K CA 1.575 57.808 56.287 -0.091 0.000 0.935 245 K CB -0.179 32.298 32.500 -0.037 0.000 0.715 245 K HN 0.641 nan 8.250 nan 0.000 0.439 246 S N 0.037 115.579 115.700 -0.263 0.000 2.481 246 S HA -0.076 4.395 4.470 0.002 0.000 0.231 246 S C 1.704 176.067 174.600 -0.395 0.000 0.996 246 S CA 1.225 59.253 58.200 -0.287 0.000 0.942 246 S CB -0.314 62.716 63.200 -0.284 0.000 0.768 246 S HN 0.350 nan 8.310 nan 0.000 0.520 247 T N -3.076 111.170 114.554 -0.514 0.000 3.054 247 T HA 0.521 4.872 4.350 0.002 0.000 0.255 247 T C 1.313 175.881 174.700 -0.220 0.000 1.035 247 T CA 0.255 62.089 62.100 -0.444 0.000 0.941 247 T CB -0.079 68.390 68.868 -0.665 0.000 1.026 247 T HN 1.060 nan 8.240 nan 0.000 0.533 248 G N 1.486 110.209 108.800 -0.128 0.000 2.273 248 G HA2 -0.320 3.641 3.960 0.002 0.000 0.280 248 G HA3 -0.320 3.641 3.960 0.002 0.000 0.280 248 G C 0.232 175.226 174.900 0.158 0.000 1.047 248 G CA 0.000 45.123 45.100 0.037 0.000 0.869 248 G HN 0.670 nan 8.290 nan 0.000 0.502 249 Y N -2.403 117.813 120.300 -0.141 0.000 3.589 249 Y HA -0.235 4.316 4.550 0.002 0.000 0.218 249 Y C 1.063 176.938 175.900 -0.042 0.000 1.234 249 Y CA 0.957 59.001 58.100 -0.093 0.000 1.576 249 Y CB -1.490 36.926 38.460 -0.073 0.000 1.487 249 Y HN 0.679 nan 8.280 nan 0.000 0.616 250 D N 0.684 121.088 120.400 0.008 0.000 2.358 250 D HA 0.132 4.773 4.640 0.002 0.000 0.258 250 D C -1.227 175.100 176.300 0.045 0.000 1.223 250 D CA -1.731 52.275 54.000 0.010 0.000 0.886 250 D CB 1.072 41.849 40.800 -0.039 0.000 1.120 250 D HN -0.034 nan 8.370 nan 0.000 0.482 251 P HA -0.229 nan 4.420 nan 0.000 0.216 251 P C 1.215 178.564 177.300 0.081 0.000 1.154 251 P CA 0.737 63.884 63.100 0.078 0.000 0.865 251 P CB 0.247 31.952 31.700 0.009 0.000 0.789 252 V N -0.477 119.358 119.914 -0.132 0.000 2.535 252 V HA -0.113 4.008 4.120 0.002 0.000 0.246 252 V C 2.147 178.253 176.094 0.021 0.000 1.045 252 V CA 1.453 63.541 62.300 -0.353 0.000 1.058 252 V CB -0.841 30.539 31.823 -0.738 0.000 0.689 252 V HN 0.121 nan 8.190 nan 0.000 0.461 253 K N -0.061 120.401 120.400 0.104 0.000 2.211 253 K HA -0.036 4.285 4.320 0.002 0.000 0.203 253 K C 2.037 178.908 176.600 0.452 0.000 1.050 253 K CA 1.048 57.508 56.287 0.287 0.000 0.945 253 K CB -0.167 32.474 32.500 0.234 0.000 0.732 253 K HN 0.364 nan 8.250 nan 0.000 0.451 254 L N -0.127 121.336 121.223 0.399 0.000 2.109 254 L HA -0.115 4.226 4.340 0.002 0.000 0.207 254 L C 2.264 179.393 176.870 0.432 0.000 1.086 254 L CA 0.750 55.858 54.840 0.446 0.000 0.760 254 L CB -0.295 42.011 42.059 0.412 0.000 0.910 254 L HN 0.063 nan 8.230 nan 0.000 0.437 255 F N 0.588 120.793 119.950 0.425 0.000 2.069 255 F HA -0.302 4.226 4.527 0.002 0.000 0.298 255 F C 2.486 178.465 175.800 0.299 0.000 1.113 255 F CA 2.285 60.548 58.000 0.438 0.000 1.214 255 F CB -0.365 38.913 39.000 0.462 0.000 0.978 255 F HN -0.077 nan 8.300 nan 0.000 0.474 256 T N 0.890 115.733 114.554 0.481 0.000 2.708 256 T HA -0.216 4.135 4.350 0.002 0.000 0.266 256 T C 2.091 176.818 174.700 0.045 0.000 1.037 256 T CA 1.475 63.767 62.100 0.320 0.000 1.146 256 T CB -0.336 68.715 68.868 0.306 0.000 0.865 256 T HN 0.124 nan 8.240 nan 0.000 0.435 257 K N 0.695 121.088 120.400 -0.013 0.000 2.044 257 K HA -0.088 4.233 4.320 0.002 0.000 0.210 257 K C 2.200 178.648 176.600 -0.254 0.000 1.049 257 K CA 1.467 57.594 56.287 -0.268 0.000 0.927 257 K CB -0.442 31.765 32.500 -0.487 0.000 0.713 257 K HN 0.341 nan 8.250 nan 0.000 0.443 258 L N -1.235 119.800 121.223 -0.312 0.000 2.162 258 L HA -0.011 4.330 4.340 0.002 0.000 0.205 258 L C 1.701 178.232 176.870 -0.565 0.000 1.086 258 L CA 0.735 55.291 54.840 -0.473 0.000 0.778 258 L CB -0.037 41.577 42.059 -0.743 0.000 0.928 258 L HN 0.053 nan 8.230 nan 0.000 0.446 259 F N -1.274 118.503 119.950 -0.289 0.000 2.678 259 F HA 0.168 4.696 4.527 0.002 0.000 0.305 259 F C 1.926 177.566 175.800 -0.267 0.000 1.090 259 F CA -0.108 57.653 58.000 -0.399 0.000 1.272 259 F CB 0.453 38.932 39.000 -0.868 0.000 1.060 259 F HN -0.108 nan 8.300 nan 0.000 0.576 260 K N -0.074 120.289 120.400 -0.061 0.000 2.763 260 K HA 0.050 4.371 4.320 0.002 0.000 0.207 260 K C 1.143 177.723 176.600 -0.034 0.000 1.532 260 K CA 0.249 56.529 56.287 -0.011 0.000 1.059 260 K CB 0.051 32.594 32.500 0.073 0.000 1.854 260 K HN -0.193 nan 8.250 nan 0.000 0.497 261 D N 1.639 122.000 120.400 -0.066 0.000 2.144 261 D HA -0.124 4.517 4.640 0.002 0.000 0.200 261 D C 1.141 177.412 176.300 -0.048 0.000 0.978 261 D CA 1.196 55.150 54.000 -0.077 0.000 0.833 261 D CB -0.090 40.609 40.800 -0.168 0.000 0.961 261 D HN 0.261 nan 8.370 nan 0.000 0.470 262 D N 0.219 120.575 120.400 -0.073 0.000 2.178 262 D HA -0.074 4.567 4.640 0.002 0.000 0.201 262 D C 2.154 178.500 176.300 0.077 0.000 0.980 262 D CA 0.346 54.347 54.000 0.001 0.000 0.842 262 D CB -0.133 40.660 40.800 -0.012 0.000 0.948 262 D HN 0.236 nan 8.370 nan 0.000 0.472 263 I N 0.424 120.995 120.570 0.001 0.000 2.286 263 I HA -0.144 4.028 4.170 0.002 0.000 0.245 263 I C 2.378 178.486 176.117 -0.016 0.000 1.104 263 I CA 0.742 62.017 61.300 -0.042 0.000 1.397 263 I CB 0.002 37.918 38.000 -0.139 0.000 1.072 263 I HN -0.148 nan 8.210 nan 0.000 0.417 264 R N -0.604 119.899 120.500 0.006 0.000 2.117 264 R HA -0.257 4.084 4.340 0.002 0.000 0.243 264 R C 2.324 178.674 176.300 0.083 0.000 1.143 264 R CA 2.034 58.148 56.100 0.024 0.000 0.968 264 R CB -0.610 29.709 30.300 0.032 0.000 0.863 264 R HN 0.391 nan 8.270 nan 0.000 0.444 265 Y N 1.172 121.474 120.300 0.004 0.000 2.184 265 Y HA -0.151 4.400 4.550 0.002 0.000 0.290 265 Y C 2.071 178.028 175.900 0.096 0.000 1.129 265 Y CA 1.339 59.461 58.100 0.036 0.000 1.144 265 Y CB -0.141 38.330 38.460 0.018 0.000 0.995 265 Y HN -0.056 nan 8.280 nan 0.000 0.513 266 L N -0.082 121.253 121.223 0.188 0.000 2.051 266 L HA -0.340 4.001 4.340 0.002 0.000 0.214 266 L C 2.360 179.429 176.870 0.333 0.000 1.076 266 L CA 1.572 56.566 54.840 0.257 0.000 0.758 266 L CB -0.775 41.493 42.059 0.349 0.000 0.890 266 L HN 0.361 nan 8.230 nan 0.000 0.433 267 L N -1.136 120.174 121.223 0.145 0.000 2.261 267 L HA -0.222 4.119 4.340 0.002 0.000 0.216 267 L C 2.486 179.436 176.870 0.133 0.000 1.114 267 L CA 1.216 56.119 54.840 0.105 0.000 0.777 267 L CB -0.789 41.239 42.059 -0.052 0.000 0.910 267 L HN 0.274 nan 8.230 nan 0.000 0.440 268 T N -0.565 113.998 114.554 0.014 0.000 2.915 268 T HA -0.018 4.333 4.350 0.002 0.000 0.269 268 T C 1.130 175.816 174.700 -0.024 0.000 1.071 268 T CA 0.822 62.882 62.100 -0.068 0.000 1.132 268 T CB -0.095 68.600 68.868 -0.288 0.000 0.878 268 T HN 0.155 nan 8.240 nan 0.000 0.479 269 M N 2.459 122.061 119.600 0.004 0.000 3.347 269 M HA 0.155 4.636 4.480 0.002 0.000 0.260 269 M C 0.570 176.834 176.300 -0.061 0.000 1.362 269 M CA -0.366 54.906 55.300 -0.048 0.000 1.497 269 M CB 0.701 33.231 32.600 -0.117 0.000 1.080 269 M HN 0.160 nan 8.290 nan 0.000 0.592 270 D N 0.827 121.280 120.400 0.088 0.000 2.277 270 D HA -0.154 4.487 4.640 0.002 0.000 0.208 270 D C 1.519 177.815 176.300 -0.006 0.000 0.962 270 D CA 0.796 54.894 54.000 0.163 0.000 0.865 270 D CB -0.081 40.867 40.800 0.248 0.000 0.939 270 D HN 0.419 nan 8.370 nan 0.000 0.510 271 K N 0.806 121.118 120.400 -0.147 0.000 2.360 271 K HA -0.049 4.272 4.320 0.002 0.000 0.201 271 K C 2.165 178.498 176.600 -0.445 0.000 1.046 271 K CA 0.299 56.346 56.287 -0.400 0.000 0.945 271 K CB -0.089 31.740 32.500 -1.117 0.000 0.750 271 K HN 0.166 nan 8.250 nan 0.000 0.464 272 L N -0.529 120.308 121.223 -0.643 0.000 2.201 272 L HA -0.130 4.211 4.340 0.002 0.000 0.212 272 L C 0.992 177.357 176.870 -0.841 0.000 1.105 272 L CA 1.067 55.338 54.840 -0.949 0.000 0.775 272 L CB -0.197 40.919 42.059 -1.571 0.000 0.913 272 L HN 0.325 nan 8.230 nan 0.000 0.440 273 W N -1.358 119.927 121.300 -0.024 0.000 2.926 273 W HA 0.262 4.923 4.660 0.002 0.000 0.419 273 W C 1.990 178.507 176.519 -0.003 0.000 0.993 273 W CA -0.832 56.507 57.345 -0.010 0.000 2.025 273 W CB 0.039 29.491 29.460 -0.014 0.000 1.152 273 W HN -0.141 nan 8.180 nan 0.000 0.659 274 R N 0.842 121.387 120.500 0.075 0.000 2.090 274 R HA -0.033 4.308 4.340 0.002 0.000 0.228 274 R C 2.025 178.366 176.300 0.068 0.000 1.110 274 R CA 1.136 57.277 56.100 0.068 0.000 0.973 274 R CB 0.087 30.400 30.300 0.021 0.000 0.869 274 R HN 0.093 nan 8.270 nan 0.000 0.440 275 K N -0.012 120.422 120.400 0.058 0.000 2.435 275 K HA 0.084 4.406 4.320 0.002 0.000 0.199 275 K C -0.076 176.580 176.600 0.094 0.000 1.153 275 K CA -0.126 56.197 56.287 0.059 0.000 0.974 275 K CB 0.745 33.262 32.500 0.028 0.000 0.997 275 K HN 0.066 nan 8.250 nan 0.000 0.547 276 R N 1.474 122.067 120.500 0.155 0.000 2.500 276 R HA 0.235 4.576 4.340 0.002 0.000 0.277 276 R C -0.529 175.920 176.300 0.247 0.000 1.026 276 R CA -0.665 55.565 56.100 0.216 0.000 1.058 276 R CB 0.913 31.369 30.300 0.259 0.000 1.078 276 R HN -0.205 nan 8.270 nan 0.000 0.509 277 K N 2.781 123.262 120.400 0.135 0.000 2.412 277 K HA 0.122 4.443 4.320 0.002 0.000 0.284 277 K C -2.063 174.468 176.600 -0.116 0.000 1.046 277 K CA -1.247 55.048 56.287 0.015 0.000 0.999 277 K CB 0.375 32.858 32.500 -0.028 0.000 0.941 277 K HN 0.376 nan 8.250 nan 0.000 0.474 278 P HA 0.103 nan 4.420 nan 0.000 0.271 278 P C -2.561 174.216 177.300 -0.871 0.000 1.218 278 P CA -1.234 61.349 63.100 -0.862 0.000 0.780 278 P CB 0.215 31.519 31.700 -0.660 0.000 0.901 279 P HA 0.044 nan 4.420 nan 0.000 0.272 279 P C -0.917 175.956 177.300 -0.712 0.000 1.223 279 P CA 0.106 62.515 63.100 -1.152 0.000 0.784 279 P CB 0.580 31.278 31.700 -1.671 0.000 0.923 280 V N 4.436 124.022 119.914 -0.547 0.000 2.370 280 V HA 0.289 4.410 4.120 0.002 0.000 0.283 280 V C -1.986 173.948 176.094 -0.266 0.000 1.023 280 V CA -1.955 60.136 62.300 -0.347 0.000 0.857 280 V CB 1.042 32.695 31.823 -0.282 0.000 0.985 280 V HN 0.571 nan 8.190 nan 0.000 0.443 281 P HA 0.357 nan 4.420 nan 0.000 0.274 281 P C -0.768 176.512 177.300 -0.033 0.000 1.231 281 P CA -0.297 62.737 63.100 -0.110 0.000 0.790 281 P CB 1.006 32.660 31.700 -0.077 0.000 0.951 282 L N 1.390 122.631 121.223 0.030 0.000 2.334 282 L HA 0.490 4.831 4.340 0.002 0.000 0.273 282 L C -0.045 176.967 176.870 0.237 0.000 1.013 282 L CA -0.570 54.344 54.840 0.124 0.000 0.816 282 L CB 1.913 44.051 42.059 0.132 0.000 1.278 282 L HN 0.404 nan 8.230 nan 0.000 0.431 283 D N 0.517 121.078 120.400 0.269 0.000 2.649 283 D HA 0.112 4.753 4.640 0.002 0.000 0.249 283 D C 0.440 176.937 176.300 0.329 0.000 1.112 283 D CA -0.564 53.626 54.000 0.317 0.000 0.850 283 D CB 1.517 42.420 40.800 0.172 0.000 1.399 283 D HN 0.519 nan 8.370 nan 0.000 0.503 284 W N 4.646 126.084 121.300 0.231 0.000 2.332 284 W HA -0.263 4.398 4.660 0.002 0.000 0.321 284 W C 1.382 177.841 176.519 -0.100 0.000 1.219 284 W CA 1.922 59.187 57.345 -0.134 0.000 1.277 284 W CB -0.500 28.870 29.460 -0.151 0.000 1.161 284 W HN 0.587 nan 8.180 nan 0.000 0.476 285 A N 0.853 123.686 122.820 0.021 0.000 1.883 285 A HA -0.281 4.041 4.320 0.002 0.000 0.217 285 A C 1.827 179.343 177.584 -0.113 0.000 1.186 285 A CA 2.221 54.229 52.037 -0.048 0.000 0.624 285 A CB -1.158 17.903 19.000 0.101 0.000 0.822 285 A HN 0.539 nan 8.150 nan 0.000 0.444 286 E N -0.509 119.663 120.200 -0.047 0.000 2.070 286 E HA -0.162 4.189 4.350 0.002 0.000 0.197 286 E C 1.970 178.494 176.600 -0.126 0.000 1.004 286 E CA 1.488 57.853 56.400 -0.058 0.000 0.805 286 E CB -0.341 29.354 29.700 -0.008 0.000 0.744 286 E HN 0.409 nan 8.360 nan 0.000 0.451 287 V N 1.448 121.247 119.914 -0.192 0.000 2.358 287 V HA -0.237 3.884 4.120 0.002 0.000 0.246 287 V C 2.252 178.137 176.094 -0.349 0.000 1.047 287 V CA 1.534 63.680 62.300 -0.255 0.000 1.035 287 V CB -0.405 31.242 31.823 -0.293 0.000 0.658 287 V HN 0.251 nan 8.190 nan 0.000 0.452 288 Q N 0.278 119.783 119.800 -0.492 0.000 2.172 288 Q HA -0.110 4.231 4.340 0.002 0.000 0.200 288 Q C 2.585 178.456 176.000 -0.215 0.000 0.964 288 Q CA 1.751 57.314 55.803 -0.400 0.000 0.855 288 Q CB -0.651 27.811 28.738 -0.461 0.000 0.918 288 Q HN 0.808 nan 8.270 nan 0.000 0.444 289 S N 1.037 116.637 115.700 -0.167 0.000 2.383 289 S HA -0.216 4.255 4.470 0.002 0.000 0.227 289 S C 1.910 176.458 174.600 -0.087 0.000 1.026 289 S CA 1.287 59.429 58.200 -0.097 0.000 0.981 289 S CB -0.296 62.865 63.200 -0.064 0.000 0.818 289 S HN 0.533 nan 8.310 nan 0.000 0.472 290 Q N 1.429 121.171 119.800 -0.098 0.000 2.482 290 Q HA 0.300 4.641 4.340 0.002 0.000 0.209 290 Q C 1.034 176.985 176.000 -0.081 0.000 0.961 290 Q CA 0.434 56.191 55.803 -0.077 0.000 0.945 290 Q CB -0.576 28.121 28.738 -0.069 0.000 1.012 290 Q HN 0.557 nan 8.270 nan 0.000 0.515 306 G N 0.461 109.232 108.800 -0.048 0.000 2.434 306 G HA2 -0.008 3.953 3.960 0.002 0.000 0.671 306 G HA3 -0.008 3.953 3.960 0.002 0.000 0.671 306 G C -1.085 173.767 174.900 -0.080 0.000 1.280 306 G CA -0.287 44.765 45.100 -0.080 0.000 0.975 306 G HN 0.355 nan 8.290 nan 0.000 0.510 307 L N 0.027 121.175 121.223 -0.124 0.000 2.476 307 L HA 0.341 4.682 4.340 0.002 0.000 0.255 307 L C 1.996 178.837 176.870 -0.048 0.000 1.218 307 L CA -0.446 54.340 54.840 -0.089 0.000 0.819 307 L CB 0.450 42.432 42.059 -0.128 0.000 1.119 307 L HN 0.720 nan 8.230 nan 0.000 0.485 308 K N 0.506 120.900 120.400 -0.010 0.000 1.985 308 K HA -0.147 4.175 4.320 0.002 0.000 0.210 308 K C 1.355 177.978 176.600 0.038 0.000 1.047 308 K CA 1.460 57.755 56.287 0.014 0.000 0.932 308 K CB -0.228 32.286 32.500 0.025 0.000 0.716 308 K HN 0.495 nan 8.250 nan 0.000 0.439 309 D N 0.607 121.048 120.400 0.068 0.000 2.389 309 D HA -0.143 4.498 4.640 0.002 0.000 0.221 309 D C 1.110 177.487 176.300 0.128 0.000 0.974 309 D CA 0.874 54.952 54.000 0.131 0.000 0.923 309 D CB 0.008 40.929 40.800 0.202 0.000 0.892 309 D HN 0.352 nan 8.370 nan 0.000 0.518 310 Q N -0.392 119.414 119.800 0.011 0.000 2.319 310 Q HA 0.036 4.377 4.340 0.002 0.000 0.202 310 Q C 0.064 176.078 176.000 0.023 0.000 0.896 310 Q CA -0.012 55.773 55.803 -0.031 0.000 0.942 310 Q CB 0.538 29.149 28.738 -0.210 0.000 1.083 310 Q HN 0.199 nan 8.270 nan 0.000 0.510 311 Q N 0.799 120.624 119.800 0.041 0.000 2.288 311 Q HA 0.182 4.523 4.340 0.002 0.000 0.254 311 Q C -0.401 175.660 176.000 0.101 0.000 0.932 311 Q CA -0.063 55.768 55.803 0.047 0.000 0.902 311 Q CB 1.390 30.140 28.738 0.020 0.000 1.203 311 Q HN -0.037 nan 8.270 nan 0.000 0.415 312 V N 4.572 124.547 119.914 0.102 0.000 2.432 312 V HA 0.208 4.329 4.120 0.002 0.000 0.271 312 V C 0.727 176.882 176.094 0.102 0.000 1.046 312 V CA -0.219 62.180 62.300 0.165 0.000 0.945 312 V CB 0.263 32.170 31.823 0.139 0.000 0.992 312 V HN 0.563 nan 8.190 nan 0.000 0.471 313 L N 3.786 125.048 121.223 0.066 0.000 2.488 313 L HA 0.503 4.845 4.340 0.002 0.000 0.249 313 L C 0.378 177.165 176.870 -0.140 0.000 1.151 313 L CA -0.885 53.822 54.840 -0.222 0.000 0.806 313 L CB 0.676 42.300 42.059 -0.724 0.000 1.261 313 L HN 0.737 nan 8.230 nan 0.000 0.484 314 D N -1.224 119.050 120.400 -0.209 0.000 2.432 314 D HA 0.186 4.827 4.640 0.002 0.000 0.258 314 D C 0.800 177.015 176.300 -0.143 0.000 1.146 314 D CA -0.701 53.224 54.000 -0.125 0.000 1.015 314 D CB 0.791 41.519 40.800 -0.119 0.000 1.107 314 D HN 0.110 nan 8.370 nan 0.000 0.529 315 V N -0.129 119.700 119.914 -0.143 0.000 2.287 315 V HA -0.236 3.886 4.120 0.002 0.000 0.248 315 V C 2.463 178.473 176.094 -0.139 0.000 1.053 315 V CA 1.857 64.054 62.300 -0.172 0.000 1.027 315 V CB -0.753 30.845 31.823 -0.375 0.000 0.646 315 V HN 0.638 nan 8.190 nan 0.000 0.447 316 K N -0.022 120.267 120.400 -0.186 0.000 2.074 316 K HA -0.195 4.126 4.320 0.002 0.000 0.209 316 K C 2.371 178.858 176.600 -0.187 0.000 1.048 316 K CA 2.139 58.293 56.287 -0.222 0.000 0.926 316 K CB -0.377 32.002 32.500 -0.200 0.000 0.713 316 K HN 0.481 nan 8.250 nan 0.000 0.444 317 S N -0.291 115.285 115.700 -0.207 0.000 2.371 317 S HA -0.069 4.403 4.470 0.002 0.000 0.224 317 S C 1.894 176.385 174.600 -0.182 0.000 1.029 317 S CA 0.888 58.946 58.200 -0.237 0.000 0.978 317 S CB -0.331 62.632 63.200 -0.395 0.000 0.833 317 S HN 0.353 nan 8.310 nan 0.000 0.466 318 Y N 1.695 121.991 120.300 -0.007 0.000 2.165 318 Y HA -0.235 4.316 4.550 0.002 0.000 0.286 318 Y C 2.716 178.689 175.900 0.122 0.000 1.155 318 Y CA 0.754 58.879 58.100 0.041 0.000 1.164 318 Y CB -0.418 38.032 38.460 -0.017 0.000 0.978 318 Y HN 0.297 nan 8.280 nan 0.000 0.513 319 A N 0.179 123.114 122.820 0.191 0.000 1.883 319 A HA -0.263 4.059 4.320 0.002 0.000 0.217 319 A C 2.095 179.913 177.584 0.390 0.000 1.186 319 A CA 2.082 54.260 52.037 0.234 0.000 0.624 319 A CB -0.628 18.267 19.000 -0.176 0.000 0.822 319 A HN 0.349 nan 8.150 nan 0.000 0.444 320 R N -1.080 119.536 120.500 0.192 0.000 2.092 320 R HA -0.016 4.325 4.340 0.002 0.000 0.231 320 R C 1.925 178.389 176.300 0.273 0.000 1.119 320 R CA 1.220 57.463 56.100 0.238 0.000 0.970 320 R CB -0.556 29.787 30.300 0.073 0.000 0.864 320 R HN 0.446 nan 8.270 nan 0.000 0.440 321 L N -0.227 121.146 121.223 0.251 0.000 2.141 321 L HA -0.020 4.321 4.340 0.002 0.000 0.209 321 L C 1.770 178.845 176.870 0.342 0.000 1.094 321 L CA 1.463 56.459 54.840 0.260 0.000 0.763 321 L CB -0.555 41.660 42.059 0.259 0.000 0.908 321 L HN 0.218 nan 8.230 nan 0.000 0.437 322 F N -0.987 119.135 119.950 0.287 0.000 2.146 322 F HA -0.189 4.339 4.527 0.002 0.000 0.298 322 F C 2.715 178.729 175.800 0.356 0.000 1.096 322 F CA 1.706 59.894 58.000 0.312 0.000 1.275 322 F CB -0.557 38.675 39.000 0.386 0.000 1.008 322 F HN 0.153 nan 8.300 nan 0.000 0.480 323 S N 0.180 116.128 115.700 0.413 0.000 2.345 323 S HA -0.253 4.218 4.470 0.002 0.000 0.220 323 S C 2.302 176.986 174.600 0.139 0.000 1.031 323 S CA 1.655 60.006 58.200 0.251 0.000 0.996 323 S CB -0.634 62.784 63.200 0.364 0.000 0.882 323 S HN 0.522 nan 8.310 nan 0.000 0.445 324 K N 0.343 120.841 120.400 0.162 0.000 2.103 324 K HA -0.059 4.262 4.320 0.002 0.000 0.207 324 K C 2.241 178.887 176.600 0.078 0.000 1.048 324 K CA 1.645 57.997 56.287 0.108 0.000 0.930 324 K CB -0.431 32.137 32.500 0.113 0.000 0.716 324 K HN 0.346 nan 8.250 nan 0.000 0.444 325 S N 0.935 116.703 115.700 0.114 0.000 2.382 325 S HA -0.077 4.394 4.470 0.002 0.000 0.228 325 S C 1.831 176.466 174.600 0.059 0.000 1.027 325 S CA 1.240 59.513 58.200 0.121 0.000 0.991 325 S CB -0.184 63.180 63.200 0.273 0.000 0.823 325 S HN 0.293 nan 8.310 nan 0.000 0.469 326 I N 1.333 121.952 120.570 0.083 0.000 2.226 326 I HA -0.189 3.983 4.170 0.002 0.000 0.245 326 I C 2.471 178.620 176.117 0.053 0.000 1.100 326 I CA 1.184 62.554 61.300 0.117 0.000 1.374 326 I CB -0.407 37.676 38.000 0.138 0.000 1.057 326 I HN 0.330 nan 8.210 nan 0.000 0.413 327 E N 0.460 120.678 120.200 0.029 0.000 2.038 327 E HA -0.209 4.143 4.350 0.002 0.000 0.195 327 E C 2.161 178.724 176.600 -0.062 0.000 1.000 327 E CA 2.120 58.522 56.400 0.004 0.000 0.803 327 E CB -0.183 29.527 29.700 0.017 0.000 0.750 327 E HN 0.456 nan 8.360 nan 0.000 0.448 328 T N 1.492 115.979 114.554 -0.112 0.000 2.708 328 T HA -0.132 4.219 4.350 0.002 0.000 0.266 328 T C 1.967 176.403 174.700 -0.440 0.000 1.037 328 T CA 0.919 62.872 62.100 -0.245 0.000 1.146 328 T CB -0.219 68.502 68.868 -0.246 0.000 0.865 328 T HN 0.063 nan 8.240 nan 0.000 0.435 329 L N 0.203 121.151 121.223 -0.459 0.000 2.201 329 L HA 0.037 4.378 4.340 0.002 0.000 0.212 329 L C 2.806 179.456 176.870 -0.366 0.000 1.105 329 L CA 0.928 55.376 54.840 -0.652 0.000 0.775 329 L CB -0.380 40.916 42.059 -1.272 0.000 0.913 329 L HN 0.114 nan 8.230 nan 0.000 0.440 330 R N -0.436 119.978 120.500 -0.142 0.000 2.096 330 R HA -0.128 4.214 4.340 0.002 0.000 0.235 330 R C 2.183 178.441 176.300 -0.069 0.000 1.127 330 R CA 1.160 57.237 56.100 -0.038 0.000 0.968 330 R CB -0.059 30.243 30.300 0.003 0.000 0.861 330 R HN 0.155 nan 8.270 nan 0.000 0.440 331 V N -0.157 119.712 119.914 -0.074 0.000 2.323 331 V HA -0.223 3.898 4.120 0.002 0.000 0.244 331 V C 1.990 178.125 176.094 0.068 0.000 1.041 331 V CA 1.800 64.092 62.300 -0.014 0.000 1.025 331 V CB -0.620 31.204 31.823 0.001 0.000 0.656 331 V HN 0.375 nan 8.190 nan 0.000 0.451 332 H N -0.546 118.474 119.070 -0.084 0.000 2.352 332 H HA -0.151 4.406 4.556 0.002 0.000 0.299 332 H C 1.983 177.271 175.328 -0.068 0.000 1.097 332 H CA 1.831 57.834 56.048 -0.075 0.000 1.311 332 H CB -0.498 29.206 29.762 -0.096 0.000 1.377 332 H HN 0.300 nan 8.280 nan 0.000 0.504 333 L N 0.335 121.589 121.223 0.052 0.000 2.046 333 L HA -0.057 4.285 4.340 0.002 0.000 0.208 333 L C 2.372 179.230 176.870 -0.020 0.000 1.077 333 L CA 1.669 56.512 54.840 0.006 0.000 0.747 333 L CB -0.697 41.356 42.059 -0.011 0.000 0.896 333 L HN 0.222 nan 8.230 nan 0.000 0.432 334 A N -1.167 121.635 122.820 -0.029 0.000 2.070 334 A HA -0.200 4.121 4.320 0.002 0.000 0.220 334 A C 2.104 179.679 177.584 -0.015 0.000 1.159 334 A CA 1.653 53.672 52.037 -0.031 0.000 0.656 334 A CB -0.553 18.428 19.000 -0.033 0.000 0.800 334 A HN 0.612 nan 8.150 nan 0.000 0.453 335 E N -0.314 119.885 120.200 -0.002 0.000 2.435 335 E HA -0.017 4.334 4.350 0.002 0.000 0.195 335 E C 0.011 176.599 176.600 -0.019 0.000 1.029 335 E CA -0.073 56.320 56.400 -0.011 0.000 0.865 335 E CB 0.128 29.819 29.700 -0.015 0.000 0.833 335 E HN 0.207 nan 8.360 nan 0.000 0.510 336 K N 0.790 121.182 120.400 -0.014 0.000 2.469 336 K HA 0.109 4.430 4.320 0.002 0.000 0.274 336 K C 0.148 176.739 176.600 -0.014 0.000 0.983 336 K CA 0.122 56.401 56.287 -0.013 0.000 0.974 336 K CB 0.605 33.101 32.500 -0.006 0.000 0.913 336 K HN 0.059 nan 8.250 nan 0.000 0.493 337 G N 0.901 109.694 108.800 -0.013 0.000 2.356 337 G HA2 0.391 4.352 3.960 0.002 0.000 0.322 337 G HA3 0.391 4.352 3.960 0.002 0.000 0.322 337 G C -0.643 174.251 174.900 -0.010 0.000 1.125 337 G CA -0.375 44.718 45.100 -0.012 0.000 0.885 337 G HN 0.702 nan 8.290 nan 0.000 0.467 338 D N 0.627 121.020 120.400 -0.011 0.000 2.739 338 D HA -0.052 4.589 4.640 0.002 0.000 0.240 338 D C 1.485 177.780 176.300 -0.009 0.000 1.114 338 D CA 2.143 56.138 54.000 -0.009 0.000 0.695 338 D CB -1.168 39.628 40.800 -0.007 0.000 1.078 338 D HN 1.828 nan 8.370 nan 0.000 0.434 339 G N -1.485 107.307 108.800 -0.012 0.000 2.166 339 G HA2 -0.057 3.904 3.960 0.002 0.000 0.260 339 G HA3 -0.057 3.904 3.960 0.002 0.000 0.260 339 G C 0.662 175.557 174.900 -0.008 0.000 0.986 339 G CA 0.898 45.990 45.100 -0.014 0.000 0.683 339 G HN 1.444 nan 8.290 nan 0.000 0.527 340 A N -0.494 122.324 122.820 -0.003 0.000 2.366 340 A HA 0.628 4.949 4.320 0.002 0.000 0.249 340 A C 0.629 178.221 177.584 0.013 0.000 1.084 340 A CA 0.029 52.071 52.037 0.007 0.000 0.794 340 A CB 0.460 19.466 19.000 0.009 0.000 1.034 340 A HN 0.381 nan 8.150 nan 0.000 0.491 341 E N 0.406 120.624 120.200 0.030 0.000 2.239 341 E HA 0.452 4.803 4.350 0.002 0.000 0.261 341 E C -0.460 176.192 176.600 0.086 0.000 1.016 341 E CA -0.631 55.799 56.400 0.050 0.000 0.882 341 E CB 0.802 30.536 29.700 0.056 0.000 1.190 341 E HN 0.553 nan 8.360 nan 0.000 0.415 342 L N 1.232 122.529 121.223 0.124 0.000 2.436 342 L HA 0.272 4.613 4.340 0.002 0.000 0.265 342 L C 0.312 177.357 176.870 0.292 0.000 1.168 342 L CA -0.376 54.586 54.840 0.203 0.000 0.815 342 L CB 0.251 42.460 42.059 0.251 0.000 1.109 342 L HN 0.237 nan 8.230 nan 0.000 0.462 343 I N 0.865 121.592 120.570 0.261 0.000 2.404 343 I HA 0.136 4.307 4.170 0.002 0.000 0.293 343 I C -0.289 175.979 176.117 0.252 0.000 0.992 343 I CA -0.480 60.975 61.300 0.258 0.000 1.149 343 I CB 1.515 39.597 38.000 0.137 0.000 1.315 343 I HN 0.677 nan 8.210 nan 0.000 0.446 344 W N 6.761 128.103 121.300 0.071 0.000 2.251 344 W HA 0.184 4.845 4.660 0.002 0.000 0.327 344 W C -0.247 176.172 176.519 -0.168 0.000 1.361 344 W CA 0.587 57.746 57.345 -0.311 0.000 1.234 344 W CB 0.386 29.564 29.460 -0.471 0.000 1.212 344 W HN 0.433 nan 8.180 nan 0.000 0.557 345 D N 4.467 124.190 120.400 -1.128 0.000 2.855 345 D HA 0.097 4.739 4.640 0.002 0.000 0.241 345 D C 0.875 176.380 176.300 -1.324 0.000 1.277 345 D CA -0.529 52.923 54.000 -0.913 0.000 0.918 345 D CB 1.557 42.102 40.800 -0.424 0.000 1.462 345 D HN 0.534 nan 8.370 nan 0.000 0.559 346 K N 1.931 121.647 120.400 -1.139 0.000 2.281 346 K HA -0.114 4.207 4.320 0.002 0.000 0.203 346 K C 0.171 176.551 176.600 -0.367 0.000 1.046 346 K CA 1.141 57.003 56.287 -0.708 0.000 0.938 346 K CB 0.215 32.565 32.500 -0.250 0.000 0.737 346 K HN 0.275 nan 8.250 nan 0.000 0.458 347 D N 1.209 121.422 120.400 -0.311 0.000 2.354 347 D HA -0.060 4.581 4.640 0.002 0.000 0.209 347 D C -0.206 176.004 176.300 -0.148 0.000 1.015 347 D CA 0.398 54.296 54.000 -0.170 0.000 0.867 347 D CB -0.014 40.718 40.800 -0.113 0.000 0.933 347 D HN 0.286 nan 8.370 nan 0.000 0.520 348 D N 1.513 121.785 120.400 -0.213 0.000 2.338 348 D HA 0.036 4.677 4.640 0.002 0.000 0.255 348 D C -1.590 174.666 176.300 -0.074 0.000 1.237 348 D CA -1.936 51.989 54.000 -0.125 0.000 0.883 348 D CB 1.790 42.502 40.800 -0.147 0.000 1.087 348 D HN -0.179 nan 8.370 nan 0.000 0.485 349 P HA -0.221 nan 4.420 nan 0.000 0.217 349 P C 1.247 178.583 177.300 0.060 0.000 1.162 349 P CA 1.884 65.002 63.100 0.031 0.000 0.901 349 P CB 0.024 31.754 31.700 0.050 0.000 0.793 350 S N -1.489 114.250 115.700 0.065 0.000 2.470 350 S HA 0.129 4.600 4.470 0.002 0.000 0.225 350 S C 2.008 176.702 174.600 0.157 0.000 1.006 350 S CA 0.641 58.889 58.200 0.079 0.000 0.934 350 S CB -1.054 62.125 63.200 -0.035 0.000 0.778 350 S HN 0.105 nan 8.310 nan 0.000 0.517 351 A N 1.625 124.510 122.820 0.109 0.000 1.969 351 A HA 0.138 4.459 4.320 0.002 0.000 0.218 351 A C 2.179 179.923 177.584 0.267 0.000 1.169 351 A CA 1.639 53.765 52.037 0.148 0.000 0.635 351 A CB -0.636 18.191 19.000 -0.289 0.000 0.810 351 A HN 0.574 nan 8.150 nan 0.000 0.445 352 M N -0.189 119.485 119.600 0.123 0.000 2.193 352 M HA -0.019 4.463 4.480 0.002 0.000 0.265 352 M C 1.035 177.510 176.300 0.291 0.000 1.071 352 M CA 1.794 57.219 55.300 0.209 0.000 1.140 352 M CB -0.282 32.358 32.600 0.066 0.000 1.369 352 M HN 0.277 nan 8.290 nan 0.000 0.423 353 D N -0.335 120.216 120.400 0.251 0.000 2.149 353 D HA -0.187 4.454 4.640 0.002 0.000 0.198 353 D C 1.821 178.327 176.300 0.343 0.000 0.990 353 D CA 1.342 55.504 54.000 0.270 0.000 0.839 353 D CB -0.502 40.434 40.800 0.228 0.000 0.948 353 D HN 0.466 nan 8.370 nan 0.000 0.460 354 F N 1.055 121.177 119.950 0.287 0.000 2.146 354 F HA -0.173 4.355 4.527 0.002 0.000 0.298 354 F C 2.140 178.195 175.800 0.426 0.000 1.096 354 F CA 1.002 59.217 58.000 0.358 0.000 1.275 354 F CB -0.044 39.210 39.000 0.423 0.000 1.008 354 F HN -0.224 nan 8.300 nan 0.000 0.480 355 V N -0.529 119.692 119.914 0.512 0.000 2.591 355 V HA -0.200 3.921 4.120 0.002 0.000 0.249 355 V C 2.215 178.425 176.094 0.193 0.000 1.053 355 V CA 2.125 64.633 62.300 0.346 0.000 1.068 355 V CB -0.608 31.439 31.823 0.372 0.000 0.689 355 V HN 0.401 nan 8.190 nan 0.000 0.462 356 T N 0.345 115.021 114.554 0.205 0.000 2.777 356 T HA -0.159 4.192 4.350 0.002 0.000 0.266 356 T C 2.092 176.798 174.700 0.010 0.000 1.040 356 T CA 1.910 64.074 62.100 0.106 0.000 1.141 356 T CB -0.217 68.750 68.868 0.165 0.000 0.868 356 T HN 0.708 nan 8.240 nan 0.000 0.444 357 S N 1.573 117.354 115.700 0.135 0.000 2.406 357 S HA 0.216 4.687 4.470 0.002 0.000 0.224 357 S C 2.450 177.106 174.600 0.094 0.000 1.030 357 S CA 0.635 58.934 58.200 0.165 0.000 0.958 357 S CB -0.525 62.912 63.200 0.394 0.000 0.811 357 S HN 0.445 nan 8.310 nan 0.000 0.489 358 A N 2.360 125.279 122.820 0.166 0.000 1.877 358 A HA 0.294 4.615 4.320 0.002 0.000 0.216 358 A C 2.544 180.282 177.584 0.256 0.000 1.186 358 A CA 1.814 54.020 52.037 0.281 0.000 0.620 358 A CB -1.535 17.630 19.000 0.275 0.000 0.822 358 A HN 0.851 nan 8.150 nan 0.000 0.443 359 A N 0.166 123.081 122.820 0.159 0.000 1.902 359 A HA -0.204 4.117 4.320 0.002 0.000 0.217 359 A C 1.962 179.520 177.584 -0.044 0.000 1.181 359 A CA 1.820 53.915 52.037 0.097 0.000 0.623 359 A CB -0.660 18.365 19.000 0.041 0.000 0.818 359 A HN 0.536 nan 8.150 nan 0.000 0.443 360 N N 0.174 118.766 118.700 -0.179 0.000 2.120 360 N HA -0.110 4.631 4.740 0.002 0.000 0.188 360 N C 1.668 177.063 175.510 -0.192 0.000 1.024 360 N CA 1.524 54.397 53.050 -0.295 0.000 0.852 360 N CB -0.509 37.516 38.487 -0.769 0.000 1.003 360 N HN 0.530 nan 8.380 nan 0.000 0.424 361 L N 0.499 121.586 121.223 -0.228 0.000 2.056 361 L HA -0.056 4.286 4.340 0.002 0.000 0.207 361 L C 2.610 179.366 176.870 -0.190 0.000 1.078 361 L CA 0.889 55.530 54.840 -0.332 0.000 0.749 361 L CB -0.331 41.203 42.059 -0.874 0.000 0.901 361 L HN 0.085 nan 8.230 nan 0.000 0.433 362 R N 0.060 120.511 120.500 -0.082 0.000 2.083 362 R HA -0.159 4.182 4.340 0.002 0.000 0.237 362 R C 2.303 178.625 176.300 0.036 0.000 1.137 362 R CA 1.744 57.793 56.100 -0.085 0.000 0.951 362 R CB -0.370 29.756 30.300 -0.290 0.000 0.851 362 R HN 0.365 nan 8.270 nan 0.000 0.434 363 M N -1.306 118.291 119.600 -0.005 0.000 2.073 363 M HA -0.261 4.220 4.480 0.002 0.000 0.258 363 M C 2.253 178.598 176.300 0.075 0.000 1.070 363 M CA 2.054 57.367 55.300 0.022 0.000 1.103 363 M CB -0.640 31.949 32.600 -0.019 0.000 1.321 363 M HN 0.249 nan 8.290 nan 0.000 0.405 364 H N 0.409 119.446 119.070 -0.055 0.000 2.267 364 H HA -0.149 4.408 4.556 0.002 0.000 0.297 364 H C 1.749 177.023 175.328 -0.090 0.000 1.080 364 H CA 2.466 58.475 56.048 -0.064 0.000 1.278 364 H CB -0.298 29.416 29.762 -0.081 0.000 1.365 364 H HN 0.286 nan 8.280 nan 0.000 0.489 365 I N -0.518 120.024 120.570 -0.047 0.000 2.229 365 I HA -0.326 3.846 4.170 0.002 0.000 0.250 365 I C 1.055 176.903 176.117 -0.448 0.000 1.096 365 I CA 1.396 62.547 61.300 -0.247 0.000 1.358 365 I CB -0.230 37.643 38.000 -0.211 0.000 1.047 365 I HN 0.227 nan 8.210 nan 0.000 0.422 366 F N 0.662 120.493 119.950 -0.199 0.000 2.660 366 F HA 0.144 4.672 4.527 0.002 0.000 0.297 366 F C 1.277 176.981 175.800 -0.159 0.000 1.132 366 F CA -0.024 57.867 58.000 -0.182 0.000 1.372 366 F CB -0.334 38.583 39.000 -0.138 0.000 1.003 366 F HN -0.092 nan 8.300 nan 0.000 0.524 367 S N 0.143 115.779 115.700 -0.107 0.000 3.635 367 S HA -0.240 4.231 4.470 0.002 0.000 0.328 367 S C 0.130 174.706 174.600 -0.041 0.000 1.135 367 S CA 0.464 58.593 58.200 -0.118 0.000 0.942 367 S CB -1.992 61.142 63.200 -0.110 0.000 0.930 367 S HN 0.420 nan 8.310 nan 0.000 0.512 368 M N 1.130 120.725 119.600 -0.008 0.000 2.537 368 M HA 0.385 4.866 4.480 0.002 0.000 0.324 368 M C 0.382 176.690 176.300 0.014 0.000 1.187 368 M CA -0.689 54.612 55.300 0.001 0.000 0.993 368 M CB 0.667 33.265 32.600 -0.004 0.000 1.666 368 M HN -0.012 nan 8.290 nan 0.000 0.461 369 N N 2.094 120.801 118.700 0.013 0.000 2.513 369 N HA 0.286 5.027 4.740 0.002 0.000 0.268 369 N C -0.616 174.911 175.510 0.028 0.000 1.180 369 N CA 0.216 53.286 53.050 0.033 0.000 0.948 369 N CB 0.804 39.307 38.487 0.026 0.000 1.083 369 N HN 0.592 nan 8.380 nan 0.000 0.455 370 M N 1.713 121.341 119.600 0.047 0.000 2.245 370 M HA 0.087 4.568 4.480 0.002 0.000 0.330 370 M C 0.740 177.049 176.300 0.016 0.000 1.098 370 M CA 0.500 55.805 55.300 0.009 0.000 1.172 370 M CB 0.516 33.126 32.600 0.016 0.000 1.467 370 M HN 0.098 nan 8.290 nan 0.000 0.454 371 K N 0.823 121.210 120.400 -0.022 0.000 2.185 371 K HA 0.479 4.800 4.320 0.002 0.000 0.240 371 K C -0.237 176.395 176.600 0.053 0.000 0.983 371 K CA -0.703 55.597 56.287 0.021 0.000 0.873 371 K CB 1.720 34.226 32.500 0.010 0.000 1.118 371 K HN 0.801 nan 8.250 nan 0.000 0.441 372 S N -0.024 115.745 115.700 0.116 0.000 2.632 372 S HA 0.170 4.641 4.470 0.002 0.000 0.267 372 S C 1.146 175.854 174.600 0.180 0.000 1.276 372 S CA -0.579 57.726 58.200 0.176 0.000 0.998 372 S CB 1.640 64.953 63.200 0.187 0.000 0.953 372 S HN 0.742 nan 8.310 nan 0.000 0.547 373 R N -0.222 120.407 120.500 0.216 0.000 2.117 373 R HA -0.138 4.203 4.340 0.002 0.000 0.243 373 R C 2.008 178.437 176.300 0.214 0.000 1.143 373 R CA 1.787 58.008 56.100 0.202 0.000 0.968 373 R CB -0.534 29.894 30.300 0.214 0.000 0.863 373 R HN 0.796 nan 8.270 nan 0.000 0.444 374 F N 1.554 121.551 119.950 0.080 0.000 2.102 374 F HA -0.235 4.293 4.527 0.002 0.000 0.298 374 F C 1.731 177.568 175.800 0.062 0.000 1.105 374 F CA 1.915 59.954 58.000 0.066 0.000 1.239 374 F CB -0.122 38.912 39.000 0.056 0.000 0.991 374 F HN 0.057 nan 8.300 nan 0.000 0.474 375 D N 0.417 120.954 120.400 0.229 0.000 2.149 375 D HA -0.119 4.522 4.640 0.002 0.000 0.201 375 D C 2.439 178.751 176.300 0.020 0.000 0.972 375 D CA 1.468 55.522 54.000 0.090 0.000 0.835 375 D CB -0.334 40.544 40.800 0.130 0.000 0.966 375 D HN 0.356 nan 8.370 nan 0.000 0.476 376 I N 0.882 121.484 120.570 0.054 0.000 2.226 376 I HA -0.234 3.937 4.170 0.002 0.000 0.245 376 I C 2.448 178.600 176.117 0.058 0.000 1.100 376 I CA 0.979 62.307 61.300 0.046 0.000 1.374 376 I CB -0.044 37.988 38.000 0.054 0.000 1.057 376 I HN -0.078 nan 8.210 nan 0.000 0.413 377 K N 0.361 120.792 120.400 0.051 0.000 2.032 377 K HA -0.240 4.082 4.320 0.002 0.000 0.209 377 K C 2.387 178.987 176.600 0.001 0.000 1.048 377 K CA 1.889 58.208 56.287 0.054 0.000 0.927 377 K CB -0.186 32.312 32.500 -0.004 0.000 0.712 377 K HN 0.167 nan 8.250 nan 0.000 0.441 378 S N 0.516 116.145 115.700 -0.118 0.000 2.359 378 S HA -0.210 4.262 4.470 0.002 0.000 0.223 378 S C 1.972 176.559 174.600 -0.022 0.000 1.039 378 S CA 1.946 60.075 58.200 -0.118 0.000 1.042 378 S CB -0.184 62.895 63.200 -0.202 0.000 0.915 378 S HN 0.323 nan 8.310 nan 0.000 0.439 379 M N 0.646 120.243 119.600 -0.005 0.000 2.200 379 M HA 0.044 4.525 4.480 0.002 0.000 0.265 379 M C 2.503 178.823 176.300 0.033 0.000 1.066 379 M CA 1.314 56.623 55.300 0.015 0.000 1.127 379 M CB -0.497 32.105 32.600 0.004 0.000 1.379 379 M HN 0.486 nan 8.290 nan 0.000 0.420 380 A N 0.545 123.395 122.820 0.050 0.000 1.897 380 A HA 0.043 4.364 4.320 0.002 0.000 0.215 380 A C 2.298 179.973 177.584 0.152 0.000 1.181 380 A CA 1.682 53.740 52.037 0.035 0.000 0.620 380 A CB -1.246 17.787 19.000 0.055 0.000 0.821 380 A HN 0.532 nan 8.150 nan 0.000 0.443 381 G N -1.461 107.482 108.800 0.237 0.000 2.813 381 G HA2 0.047 4.008 3.960 0.002 0.000 0.209 381 G HA3 0.047 4.008 3.960 0.002 0.000 0.209 381 G C 0.538 175.520 174.900 0.136 0.000 1.150 381 G CA 0.425 45.675 45.100 0.251 0.000 0.785 381 G HN 0.453 nan 8.290 nan 0.000 0.535 382 N N -0.085 118.668 118.700 0.089 0.000 2.721 382 N HA -0.148 4.593 4.740 0.002 0.000 0.249 382 N C 0.239 175.772 175.510 0.039 0.000 1.072 382 N CA 0.566 53.652 53.050 0.060 0.000 0.710 382 N CB -1.071 37.458 38.487 0.070 0.000 0.993 382 N HN 0.408 nan 8.380 nan 0.000 0.547 383 I N 1.080 121.661 120.570 0.017 0.000 2.752 383 I HA -0.053 4.118 4.170 0.002 0.000 0.289 383 I C 1.222 177.333 176.117 -0.010 0.000 1.197 383 I CA 0.636 61.932 61.300 -0.007 0.000 1.432 383 I CB 0.299 38.270 38.000 -0.048 0.000 1.359 383 I HN 0.031 nan 8.210 nan 0.000 0.571 384 I N 8.020 128.589 120.570 -0.003 0.000 2.336 384 I HA 0.298 4.470 4.170 0.002 0.000 0.292 384 I C -1.991 174.115 176.117 -0.019 0.000 0.991 384 I CA -1.872 59.425 61.300 -0.004 0.000 1.227 384 I CB 1.293 39.299 38.000 0.009 0.000 1.366 384 I HN 0.343 nan 8.210 nan 0.000 0.466 385 P HA 0.400 nan 4.420 nan 0.000 0.271 385 P C -1.142 176.118 177.300 -0.066 0.000 1.218 385 P CA -0.295 62.775 63.100 -0.051 0.000 0.780 385 P CB 0.922 32.583 31.700 -0.066 0.000 0.901 386 A N 2.282 125.063 122.820 -0.066 0.000 2.540 386 A HA 0.739 5.060 4.320 0.002 0.000 0.297 386 A C -0.821 176.730 177.584 -0.055 0.000 1.056 386 A CA -0.555 51.449 52.037 -0.056 0.000 0.700 386 A CB 0.831 19.819 19.000 -0.020 0.000 1.280 386 A HN 0.568 nan 8.150 nan 0.000 0.398 387 I N -1.719 118.816 120.570 -0.058 0.000 3.264 387 I HA 0.845 5.017 4.170 0.002 0.000 0.315 387 I C 0.889 176.997 176.117 -0.014 0.000 1.154 387 I CA -0.741 60.536 61.300 -0.038 0.000 0.962 387 I CB 1.729 39.691 38.000 -0.063 0.000 1.265 387 I HN 0.654 nan 8.210 nan 0.000 0.463 388 A N 1.085 123.904 122.820 -0.003 0.000 1.854 388 A HA -0.079 4.242 4.320 0.002 0.000 0.214 388 A C 2.186 179.764 177.584 -0.009 0.000 1.192 388 A CA 2.529 54.565 52.037 -0.002 0.000 0.611 388 A CB -1.533 17.464 19.000 -0.005 0.000 0.832 388 A HN 0.968 nan 8.150 nan 0.000 0.442 389 T N -2.642 111.912 114.554 0.000 0.000 2.788 389 T HA -0.151 4.200 4.350 0.002 0.000 0.268 389 T C 1.761 176.469 174.700 0.014 0.000 1.044 389 T CA 2.187 64.289 62.100 0.004 0.000 1.139 389 T CB -1.104 67.779 68.868 0.026 0.000 0.867 389 T HN 0.352 nan 8.240 nan 0.000 0.454 390 T N 2.352 116.920 114.554 0.024 0.000 2.777 390 T HA -0.063 4.288 4.350 0.002 0.000 0.266 390 T C 2.053 176.761 174.700 0.013 0.000 1.040 390 T CA 1.261 63.379 62.100 0.031 0.000 1.141 390 T CB -0.407 68.478 68.868 0.029 0.000 0.868 390 T HN 0.442 nan 8.240 nan 0.000 0.444 391 N N 1.420 120.121 118.700 0.003 0.000 2.188 391 N HA 0.023 4.764 4.740 0.002 0.000 0.184 391 N C 2.223 177.727 175.510 -0.010 0.000 1.018 391 N CA 1.186 54.236 53.050 -0.001 0.000 0.858 391 N CB -0.426 38.063 38.487 0.004 0.000 0.989 391 N HN 0.415 nan 8.380 nan 0.000 0.426 392 A N 1.127 123.934 122.820 -0.021 0.000 1.883 392 A HA -0.098 4.223 4.320 0.002 0.000 0.217 392 A C 2.551 180.115 177.584 -0.034 0.000 1.186 392 A CA 1.404 53.415 52.037 -0.044 0.000 0.624 392 A CB -0.823 18.133 19.000 -0.073 0.000 0.822 392 A HN 0.094 nan 8.150 nan 0.000 0.444 393 V N -0.192 119.711 119.914 -0.018 0.000 2.261 393 V HA -0.269 3.852 4.120 0.002 0.000 0.246 393 V C 2.397 178.482 176.094 -0.014 0.000 1.047 393 V CA 2.109 64.402 62.300 -0.011 0.000 1.015 393 V CB -0.789 31.038 31.823 0.007 0.000 0.642 393 V HN 0.500 nan 8.190 nan 0.000 0.446 394 I N 0.871 121.435 120.570 -0.010 0.000 2.163 394 I HA -0.222 3.950 4.170 0.002 0.000 0.243 394 I C 2.540 178.640 176.117 -0.029 0.000 1.085 394 I CA 1.850 63.138 61.300 -0.020 0.000 1.347 394 I CB -0.895 37.096 38.000 -0.016 0.000 1.044 394 I HN 0.220 nan 8.210 nan 0.000 0.408 395 A N 0.101 122.905 122.820 -0.028 0.000 2.015 395 A HA -0.048 4.274 4.320 0.002 0.000 0.219 395 A C 2.458 180.019 177.584 -0.039 0.000 1.163 395 A CA 1.620 53.637 52.037 -0.034 0.000 0.646 395 A CB -1.428 17.559 19.000 -0.023 0.000 0.806 395 A HN 0.455 nan 8.150 nan 0.000 0.448 396 G N 0.131 108.911 108.800 -0.034 0.000 2.453 396 G HA2 -0.178 3.783 3.960 0.002 0.000 0.215 396 G HA3 -0.178 3.783 3.960 0.002 0.000 0.215 396 G C 1.508 176.392 174.900 -0.028 0.000 1.201 396 G CA 0.985 46.066 45.100 -0.031 0.000 0.784 396 G HN 0.421 nan 8.290 nan 0.000 0.545 397 L N 0.262 121.468 121.223 -0.027 0.000 2.081 397 L HA -0.135 4.207 4.340 0.002 0.000 0.212 397 L C 2.884 179.734 176.870 -0.034 0.000 1.080 397 L CA 0.753 55.576 54.840 -0.028 0.000 0.754 397 L CB -0.451 41.589 42.059 -0.032 0.000 0.893 397 L HN 0.245 nan 8.230 nan 0.000 0.433 398 I N -0.887 119.656 120.570 -0.046 0.000 2.127 398 I HA -0.281 3.890 4.170 0.002 0.000 0.241 398 I C 2.449 178.528 176.117 -0.064 0.000 1.075 398 I CA 1.269 62.534 61.300 -0.059 0.000 1.334 398 I CB -0.352 37.603 38.000 -0.074 0.000 1.040 398 I HN 0.019 nan 8.210 nan 0.000 0.405 399 V N 1.053 120.925 119.914 -0.069 0.000 2.343 399 V HA -0.261 3.860 4.120 0.002 0.000 0.247 399 V C 2.403 178.503 176.094 0.011 0.000 1.051 399 V CA 1.613 63.876 62.300 -0.062 0.000 1.036 399 V CB -0.599 31.194 31.823 -0.050 0.000 0.654 399 V HN 0.357 nan 8.190 nan 0.000 0.451 400 L N -0.355 120.874 121.223 0.009 0.000 2.012 400 L HA -0.183 4.158 4.340 0.002 0.000 0.210 400 L C 2.785 179.670 176.870 0.025 0.000 1.073 400 L CA 1.582 56.437 54.840 0.024 0.000 0.748 400 L CB -0.711 41.355 42.059 0.011 0.000 0.891 400 L HN 0.318 nan 8.230 nan 0.000 0.431 401 E N 0.233 120.437 120.200 0.006 0.000 2.106 401 E HA -0.138 4.213 4.350 0.002 0.000 0.192 401 E C 2.119 178.733 176.600 0.023 0.000 0.984 401 E CA 1.125 57.529 56.400 0.008 0.000 0.806 401 E CB -0.507 29.187 29.700 -0.010 0.000 0.750 401 E HN 0.526 nan 8.360 nan 0.000 0.458 402 G N 2.528 111.339 108.800 0.019 0.000 2.721 402 G HA2 -0.316 3.645 3.960 0.002 0.000 0.218 402 G HA3 -0.316 3.645 3.960 0.002 0.000 0.218 402 G C 1.701 176.671 174.900 0.116 0.000 1.265 402 G CA 1.600 46.733 45.100 0.054 0.000 0.796 402 G HN 0.219 nan 8.290 nan 0.000 0.620 403 L N 0.211 121.526 121.223 0.152 0.000 2.011 403 L HA -0.288 4.053 4.340 0.002 0.000 0.225 403 L C 2.986 179.902 176.870 0.077 0.000 1.084 403 L CA 2.359 57.277 54.840 0.131 0.000 0.791 403 L CB -0.672 41.452 42.059 0.108 0.000 0.898 403 L HN 0.271 nan 8.230 nan 0.000 0.440 404 K N -0.023 120.410 120.400 0.055 0.000 2.113 404 K HA -0.196 4.125 4.320 0.002 0.000 0.208 404 K C 2.051 178.675 176.600 0.040 0.000 1.047 404 K CA 1.531 57.842 56.287 0.039 0.000 0.928 404 K CB -0.309 32.209 32.500 0.029 0.000 0.716 404 K HN 0.339 nan 8.250 nan 0.000 0.446 405 I N 0.867 121.466 120.570 0.048 0.000 2.252 405 I HA -0.246 3.925 4.170 0.002 0.000 0.245 405 I C 2.021 178.169 176.117 0.053 0.000 1.102 405 I CA 1.127 62.455 61.300 0.047 0.000 1.385 405 I CB -0.070 37.959 38.000 0.049 0.000 1.064 405 I HN 0.152 nan 8.210 nan 0.000 0.414 406 L N 0.158 121.423 121.223 0.069 0.000 2.552 406 L HA -0.026 4.316 4.340 0.002 0.000 0.227 406 L C 1.315 178.210 176.870 0.042 0.000 1.146 406 L CA 0.490 55.372 54.840 0.070 0.000 0.858 406 L CB -0.142 41.981 42.059 0.107 0.000 0.969 406 L HN 0.282 nan 8.230 nan 0.000 0.451 407 S N -1.941 113.780 115.700 0.035 0.000 2.711 407 S HA 0.332 4.803 4.470 0.002 0.000 0.247 407 S C 1.155 175.767 174.600 0.021 0.000 1.079 407 S CA 0.065 58.279 58.200 0.022 0.000 1.050 407 S CB 0.726 63.937 63.200 0.018 0.000 0.885 407 S HN 0.372 nan 8.310 nan 0.000 0.498 408 G N 2.202 111.017 108.800 0.024 0.000 2.212 408 G HA2 -0.331 3.630 3.960 0.002 0.000 0.267 408 G HA3 -0.331 3.630 3.960 0.002 0.000 0.267 408 G C 0.433 175.345 174.900 0.019 0.000 1.002 408 G CA 0.745 45.858 45.100 0.021 0.000 0.729 408 G HN 0.618 nan 8.290 nan 0.000 0.517 409 K N -0.237 120.176 120.400 0.021 0.000 2.520 409 K HA 0.352 4.673 4.320 0.002 0.000 0.205 409 K C 2.099 178.711 176.600 0.020 0.000 1.035 409 K CA 0.083 56.381 56.287 0.019 0.000 1.188 409 K CB 0.087 32.599 32.500 0.019 0.000 0.894 409 K HN 0.480 nan 8.250 nan 0.000 0.497 410 I N 2.357 122.939 120.570 0.021 0.000 2.229 410 I HA -0.394 3.777 4.170 0.002 0.000 0.250 410 I C 2.010 178.137 176.117 0.017 0.000 1.096 410 I CA 1.651 62.963 61.300 0.020 0.000 1.358 410 I CB -0.660 37.352 38.000 0.021 0.000 1.047 410 I HN 0.323 nan 8.210 nan 0.000 0.422 411 D N 0.825 121.235 120.400 0.017 0.000 2.384 411 D HA -0.229 4.412 4.640 0.002 0.000 0.222 411 D C 1.765 178.075 176.300 0.016 0.000 0.976 411 D CA 1.020 55.030 54.000 0.016 0.000 0.915 411 D CB -0.250 40.559 40.800 0.015 0.000 0.896 411 D HN 0.599 nan 8.370 nan 0.000 0.523 412 Q N -0.509 119.301 119.800 0.016 0.000 2.392 412 Q HA 0.125 4.466 4.340 0.002 0.000 0.219 412 Q C 0.654 176.663 176.000 0.015 0.000 0.895 412 Q CA -0.236 55.576 55.803 0.016 0.000 0.929 412 Q CB 0.838 29.585 28.738 0.015 0.000 1.077 412 Q HN 0.216 nan 8.270 nan 0.000 0.532 413 C N 2.784 122.093 119.300 0.014 0.000 2.494 413 C HA -0.024 4.437 4.460 0.002 0.000 0.399 413 C C 0.555 175.551 174.990 0.010 0.000 1.388 413 C CA 0.303 59.328 59.018 0.010 0.000 1.657 413 C CB -0.637 27.109 27.740 0.010 0.000 2.585 413 C HN 0.341 nan 8.230 nan 0.000 0.601 414 R N 1.258 121.758 120.500 0.001 0.000 2.817 414 R HA 0.454 4.795 4.340 0.002 0.000 0.268 414 R C -1.023 175.261 176.300 -0.026 0.000 1.027 414 R CA -0.647 55.455 56.100 0.003 0.000 0.928 414 R CB 0.754 31.061 30.300 0.011 0.000 1.228 414 R HN 0.568 nan 8.270 nan 0.000 0.469 415 T N 2.853 117.390 114.554 -0.030 0.000 2.729 415 T HA 0.368 4.719 4.350 0.002 0.000 0.296 415 T C 0.460 175.061 174.700 -0.165 0.000 0.928 415 T CA -0.292 61.731 62.100 -0.129 0.000 1.045 415 T CB 0.076 68.883 68.868 -0.103 0.000 0.902 415 T HN 0.206 nan 8.240 nan 0.000 0.500 416 I N 4.133 124.568 120.570 -0.224 0.000 2.321 416 I HA 0.374 4.546 4.170 0.002 0.000 0.291 416 I C -0.222 175.706 176.117 -0.316 0.000 0.998 416 I CA -0.635 60.572 61.300 -0.154 0.000 1.227 416 I CB 0.574 38.529 38.000 -0.076 0.000 1.368 416 I HN 0.482 nan 8.210 nan 0.000 0.466 417 F N 5.758 125.721 119.950 0.022 0.000 2.394 417 F HA 0.357 4.884 4.527 0.001 0.000 0.340 417 F C 0.200 176.014 175.800 0.023 0.000 1.105 417 F CA -0.742 57.273 58.000 0.024 0.000 1.124 417 F CB 1.550 40.563 39.000 0.022 0.000 1.145 417 F HN 0.322 nan 8.300 nan 0.000 0.505 418 L N 5.101 126.443 121.223 0.199 0.000 2.265 418 L HA 0.468 4.809 4.340 0.002 0.000 0.289 418 L C -0.672 176.291 176.870 0.153 0.000 1.033 418 L CA -0.278 54.644 54.840 0.137 0.000 0.814 418 L CB -0.043 42.071 42.059 0.092 0.000 1.203 418 L HN 0.429 nan 8.230 nan 0.000 0.423 419 N N 3.454 122.223 118.700 0.115 0.000 2.495 419 N HA 0.230 4.971 4.740 0.002 0.000 0.280 419 N C 0.531 176.075 175.510 0.058 0.000 1.168 419 N CA -0.388 52.710 53.050 0.080 0.000 0.978 419 N CB 1.514 40.030 38.487 0.049 0.000 1.191 419 N HN 0.620 nan 8.380 nan 0.000 0.497 420 K N 0.345 120.768 120.400 0.038 0.000 2.076 420 K HA 0.013 4.334 4.320 0.002 0.000 0.204 420 K C -0.159 176.411 176.600 -0.051 0.000 1.051 420 K CA 1.185 57.462 56.287 -0.017 0.000 0.949 420 K CB 0.268 32.750 32.500 -0.030 0.000 0.726 420 K HN 0.512 nan 8.250 nan 0.000 0.443 421 Q N -0.005 119.777 119.800 -0.029 0.000 2.413 421 Q HA 0.365 4.706 4.340 0.002 0.000 0.276 421 Q C -2.646 173.346 176.000 -0.013 0.000 1.099 421 Q CA -2.479 53.306 55.803 -0.031 0.000 0.814 421 Q CB 2.337 31.052 28.738 -0.039 0.000 1.379 421 Q HN -0.008 nan 8.270 nan 0.000 0.436 422 P HA 0.045 nan 4.420 nan 0.000 0.275 422 P C -1.050 176.246 177.300 -0.006 0.000 1.227 422 P CA -0.463 62.635 63.100 -0.004 0.000 0.781 422 P CB 0.495 32.192 31.700 -0.005 0.000 0.906 423 N N 3.917 122.615 118.700 -0.003 0.000 2.317 423 N HA 0.093 4.834 4.740 0.002 0.000 0.245 423 N C -1.871 173.635 175.510 -0.007 0.000 1.294 423 N CA -1.545 51.501 53.050 -0.007 0.000 0.924 423 N CB -1.202 37.281 38.487 -0.007 0.000 1.186 423 N HN 0.121 nan 8.380 nan 0.000 0.495 424 P HA -0.087 nan 4.420 nan 0.000 0.216 424 P C 0.152 177.450 177.300 -0.004 0.000 1.150 424 P CA 1.642 64.738 63.100 -0.008 0.000 0.837 424 P CB 0.083 31.777 31.700 -0.009 0.000 0.786 425 R N 0.235 120.734 120.500 -0.002 0.000 2.541 425 R HA 0.165 4.506 4.340 0.002 0.000 0.245 425 R C 0.386 176.688 176.300 0.003 0.000 1.154 425 R CA 0.050 56.151 56.100 0.001 0.000 1.179 425 R CB -0.896 29.406 30.300 0.004 0.000 1.189 425 R HN 0.115 nan 8.270 nan 0.000 0.526 426 K N -0.380 120.021 120.400 0.001 0.000 3.291 426 K HA -0.216 4.105 4.320 0.002 0.000 0.290 426 K C -0.740 175.864 176.600 0.006 0.000 1.235 426 K CA 0.909 57.197 56.287 0.002 0.000 0.848 426 K CB -1.564 30.937 32.500 0.001 0.000 1.295 426 K HN 0.318 nan 8.250 nan 0.000 0.497 427 K N 0.761 121.167 120.400 0.010 0.000 2.185 427 K HA 0.312 4.633 4.320 0.002 0.000 0.269 427 K C 0.838 177.451 176.600 0.022 0.000 0.987 427 K CA -0.522 55.776 56.287 0.019 0.000 0.865 427 K CB 1.408 33.924 32.500 0.026 0.000 1.090 427 K HN -0.040 nan 8.250 nan 0.000 0.450 428 L N 3.640 124.878 121.223 0.025 0.000 2.286 428 L HA 0.227 4.569 4.340 0.002 0.000 0.203 428 L C -0.130 176.771 176.870 0.051 0.000 1.068 428 L CA 0.900 55.758 54.840 0.030 0.000 0.811 428 L CB 0.472 42.543 42.059 0.020 0.000 0.989 428 L HN 0.472 nan 8.230 nan 0.000 0.467 429 L N 0.342 121.595 121.223 0.049 0.000 2.282 429 L HA 0.404 4.745 4.340 0.002 0.000 0.288 429 L C -0.965 175.950 176.870 0.076 0.000 1.033 429 L CA -0.638 54.241 54.840 0.065 0.000 0.807 429 L CB 1.581 43.665 42.059 0.042 0.000 1.209 429 L HN -0.327 nan 8.230 nan 0.000 0.423 430 V N 4.487 124.474 119.914 0.122 0.000 2.293 430 V HA 0.313 4.435 4.120 0.002 0.000 0.275 430 V C -2.122 174.065 176.094 0.155 0.000 1.021 430 V CA -1.600 60.779 62.300 0.132 0.000 0.815 430 V CB 0.995 32.907 31.823 0.149 0.000 1.025 430 V HN 0.574 nan 8.190 nan 0.000 0.448 431 P HA 0.306 nan 4.420 nan 0.000 0.281 431 P C -0.582 176.774 177.300 0.094 0.000 1.252 431 P CA -0.088 63.056 63.100 0.074 0.000 0.778 431 P CB 1.516 33.242 31.700 0.042 0.000 0.895 432 C N 3.053 122.416 119.300 0.105 0.000 2.802 432 C HA 0.781 5.242 4.460 0.002 0.000 0.307 432 C C 0.158 175.199 174.990 0.085 0.000 1.222 432 C CA -0.504 58.588 59.018 0.122 0.000 1.580 432 C CB 1.107 28.983 27.740 0.226 0.000 2.119 432 C HN 0.720 nan 8.230 nan 0.000 0.479 433 A N 5.256 128.120 122.820 0.074 0.000 2.524 433 A HA 0.442 4.763 4.320 0.002 0.000 0.250 433 A C 0.214 177.835 177.584 0.060 0.000 1.078 433 A CA 0.022 52.093 52.037 0.056 0.000 0.761 433 A CB -0.126 18.903 19.000 0.048 0.000 1.012 433 A HN 0.985 nan 8.150 nan 0.000 0.500 434 L N 2.561 123.812 121.223 0.046 0.000 2.516 434 L HA 0.042 4.384 4.340 0.002 0.000 0.288 434 L C 0.173 177.073 176.870 0.051 0.000 1.246 434 L CA 0.266 55.133 54.840 0.045 0.000 0.844 434 L CB 0.055 42.132 42.059 0.031 0.000 1.106 434 L HN 0.650 nan 8.230 nan 0.000 0.509 435 D N 1.892 122.327 120.400 0.059 0.000 2.299 435 D HA 0.483 5.124 4.640 0.002 0.000 0.243 435 D C -2.359 173.965 176.300 0.039 0.000 0.982 435 D CA -1.118 52.919 54.000 0.062 0.000 0.924 435 D CB 1.989 42.852 40.800 0.104 0.000 1.238 435 D HN 0.262 nan 8.370 nan 0.000 0.484 436 P HA 0.354 nan 4.420 nan 0.000 0.281 436 P C -2.790 174.503 177.300 -0.011 0.000 1.281 436 P CA -1.809 61.297 63.100 0.010 0.000 0.811 436 P CB -0.264 31.443 31.700 0.012 0.000 1.154 437 P HA 0.063 nan 4.420 nan 0.000 0.264 437 P C -0.155 177.108 177.300 -0.061 0.000 1.193 437 P CA 0.347 63.415 63.100 -0.054 0.000 0.763 437 P CB -0.176 31.498 31.700 -0.042 0.000 0.810 438 N N 5.248 123.881 118.700 -0.111 0.000 2.430 438 N HA 0.120 4.862 4.740 0.002 0.000 0.265 438 N C -1.716 173.757 175.510 -0.061 0.000 1.100 438 N CA -2.096 50.896 53.050 -0.096 0.000 0.961 438 N CB 0.270 38.640 38.487 -0.195 0.000 1.075 438 N HN 0.141 nan 8.380 nan 0.000 0.478 439 P HA -0.044 nan 4.420 nan 0.000 0.222 439 P C -0.032 177.265 177.300 -0.006 0.000 1.147 439 P CA 1.012 64.103 63.100 -0.014 0.000 0.790 439 P CB 0.272 31.971 31.700 -0.002 0.000 0.780 440 N N -1.572 117.129 118.700 0.001 0.000 2.276 440 N HA 0.011 4.753 4.740 0.002 0.000 0.212 440 N C -0.119 175.412 175.510 0.036 0.000 1.127 440 N CA -0.129 52.935 53.050 0.023 0.000 0.834 440 N CB -0.738 37.771 38.487 0.037 0.000 1.014 440 N HN 0.124 nan 8.380 nan 0.000 0.491 441 C N 1.965 121.258 119.300 -0.011 0.000 2.634 441 C HA -0.003 4.458 4.460 0.002 0.000 0.418 441 C C 1.961 176.952 174.990 0.003 0.000 1.373 441 C CA -0.470 58.526 59.018 -0.037 0.000 1.756 441 C CB -1.150 26.513 27.740 -0.128 0.000 2.589 441 C HN 0.640 nan 8.230 nan 0.000 0.602 442 Y N 4.607 124.897 120.300 -0.016 0.000 2.529 442 Y HA 0.300 4.851 4.550 0.002 0.000 0.290 442 Y C 0.998 176.918 175.900 0.033 0.000 1.177 442 Y CA 0.637 58.736 58.100 -0.002 0.000 1.305 442 Y CB -0.378 38.076 38.460 -0.010 0.000 1.047 442 Y HN 0.395 nan 8.280 nan 0.000 0.522 443 V N -0.323 119.294 119.914 -0.496 0.000 2.840 443 V HA -0.103 4.018 4.120 0.002 0.000 0.234 443 V C 2.268 178.201 176.094 -0.268 0.000 1.159 443 V CA 0.984 62.977 62.300 -0.511 0.000 1.194 443 V CB -0.158 31.249 31.823 -0.694 0.000 0.971 443 V HN 0.648 nan 8.190 nan 0.000 0.494 444 C N 0.948 120.120 119.300 -0.215 0.000 2.673 444 C HA 0.688 5.149 4.460 0.002 0.000 0.264 444 C C 1.510 176.452 174.990 -0.080 0.000 1.304 444 C CA -0.604 58.328 59.018 -0.143 0.000 1.727 444 C CB -1.305 26.354 27.740 -0.136 0.000 1.932 444 C HN 0.389 nan 8.230 nan 0.000 0.563 445 A N 1.314 124.096 122.820 -0.063 0.000 2.346 445 A HA 0.444 4.765 4.320 0.002 0.000 0.255 445 A C 1.732 179.308 177.584 -0.013 0.000 1.113 445 A CA 0.726 52.745 52.037 -0.030 0.000 0.798 445 A CB -0.121 18.869 19.000 -0.016 0.000 1.073 445 A HN 0.532 nan 8.150 nan 0.000 0.502 446 S N -0.601 115.095 115.700 -0.007 0.000 2.335 446 S HA -0.024 4.448 4.470 0.002 0.000 0.217 446 S C 0.891 175.493 174.600 0.002 0.000 1.032 446 S CA 1.240 59.438 58.200 -0.003 0.000 0.985 446 S CB -0.198 63.000 63.200 -0.003 0.000 0.896 446 S HN 0.523 nan 8.310 nan 0.000 0.445 447 K N 2.686 123.087 120.400 0.000 0.000 2.499 447 K HA 0.384 4.705 4.320 0.002 0.000 0.215 447 K C -2.815 173.784 176.600 -0.002 0.000 1.041 447 K CA -2.304 53.981 56.287 -0.004 0.000 1.031 447 K CB 1.389 33.883 32.500 -0.010 0.000 1.479 447 K HN 0.427 nan 8.250 nan 0.000 0.518 448 P HA 0.063 nan 4.420 nan 0.000 0.269 448 P C -0.657 176.646 177.300 0.005 0.000 1.215 448 P CA 0.101 63.222 63.100 0.036 0.000 0.780 448 P CB 0.940 32.701 31.700 0.103 0.000 0.898 449 E N 0.607 120.815 120.200 0.013 0.000 2.354 449 E HA 0.437 4.789 4.350 0.002 0.000 0.283 449 E C -1.496 175.083 176.600 -0.036 0.000 0.938 449 E CA -0.825 55.555 56.400 -0.032 0.000 0.777 449 E CB 1.733 31.418 29.700 -0.024 0.000 1.222 449 E HN 0.274 nan 8.360 nan 0.000 0.423 450 V N -0.024 119.830 119.914 -0.101 0.000 3.102 450 V HA 0.769 4.890 4.120 0.002 0.000 0.312 450 V C -0.458 175.601 176.094 -0.059 0.000 1.135 450 V CA -0.694 61.545 62.300 -0.102 0.000 1.022 450 V CB 1.922 33.591 31.823 -0.257 0.000 1.056 450 V HN 0.631 nan 8.190 nan 0.000 0.436 451 T N 1.648 116.196 114.554 -0.011 0.000 2.807 451 T HA 0.729 5.080 4.350 0.002 0.000 0.279 451 T C -0.657 174.079 174.700 0.061 0.000 0.993 451 T CA -0.346 61.764 62.100 0.016 0.000 0.970 451 T CB 1.506 70.384 68.868 0.017 0.000 0.950 451 T HN 0.735 nan 8.240 nan 0.000 0.441 452 V N 3.641 123.598 119.914 0.073 0.000 2.588 452 V HA 0.571 4.692 4.120 0.002 0.000 0.304 452 V C -0.001 176.150 176.094 0.095 0.000 1.042 452 V CA -1.072 61.304 62.300 0.126 0.000 0.877 452 V CB 1.928 33.842 31.823 0.152 0.000 0.996 452 V HN 0.741 nan 8.190 nan 0.000 0.425 453 R N 5.995 126.558 120.500 0.105 0.000 2.338 453 R HA 0.848 5.189 4.340 0.002 0.000 0.317 453 R C -1.251 175.102 176.300 0.089 0.000 0.968 453 R CA -0.346 55.793 56.100 0.064 0.000 0.849 453 R CB 1.136 31.452 30.300 0.026 0.000 1.128 453 R HN 0.838 nan 8.270 nan 0.000 0.448 454 L N 0.937 122.197 121.223 0.062 0.000 2.765 454 L HA 0.524 4.865 4.340 0.002 0.000 0.263 454 L C -1.832 175.066 176.870 0.047 0.000 1.068 454 L CA -1.175 53.711 54.840 0.076 0.000 0.903 454 L CB 2.043 44.172 42.059 0.116 0.000 1.512 454 L HN 0.567 nan 8.230 nan 0.000 0.404 455 N N 1.040 119.782 118.700 0.071 0.000 2.439 455 N HA 0.156 4.897 4.740 0.002 0.000 0.249 455 N C 0.262 175.880 175.510 0.180 0.000 1.003 455 N CA -0.093 53.056 53.050 0.165 0.000 0.942 455 N CB 2.076 40.644 38.487 0.134 0.000 1.115 455 N HN 0.646 nan 8.380 nan 0.000 0.505 456 V N 4.568 124.561 119.914 0.132 0.000 3.444 456 V HA -0.093 4.028 4.120 0.002 0.000 0.271 456 V C 0.825 176.785 176.094 -0.223 0.000 1.188 456 V CA 1.602 63.806 62.300 -0.160 0.000 1.168 456 V CB -0.778 30.862 31.823 -0.304 0.000 0.810 456 V HN 0.675 nan 8.190 nan 0.000 0.500 457 H N -1.259 117.865 119.070 0.089 0.000 2.557 457 H HA 0.190 4.747 4.556 0.002 0.000 0.281 457 H C 2.206 177.574 175.328 0.066 0.000 0.990 457 H CA 0.573 56.656 56.048 0.059 0.000 1.278 457 H CB 0.317 30.114 29.762 0.058 0.000 1.451 457 H HN 0.286 nan 8.280 nan 0.000 0.516 458 K N 0.719 121.227 120.400 0.180 0.000 2.137 458 K HA 0.082 4.403 4.320 0.002 0.000 0.202 458 K C 0.114 176.766 176.600 0.086 0.000 1.052 458 K CA 0.240 56.600 56.287 0.121 0.000 0.961 458 K CB 0.585 33.150 32.500 0.108 0.000 0.741 458 K HN -0.042 nan 8.250 nan 0.000 0.452 459 V N 3.076 123.035 119.914 0.074 0.000 2.555 459 V HA 0.019 4.140 4.120 0.002 0.000 0.286 459 V C 0.533 176.646 176.094 0.032 0.000 1.044 459 V CA -0.292 62.035 62.300 0.046 0.000 1.026 459 V CB 0.914 32.757 31.823 0.033 0.000 0.981 459 V HN 0.367 nan 8.190 nan 0.000 0.480 460 T N 1.629 116.196 114.554 0.022 0.000 2.936 460 T HA 0.447 4.798 4.350 0.002 0.000 0.282 460 T C 1.131 175.824 174.700 -0.011 0.000 1.003 460 T CA -0.606 61.505 62.100 0.018 0.000 1.005 460 T CB 1.623 70.506 68.868 0.026 0.000 1.097 460 T HN 0.125 nan 8.240 nan 0.000 0.532 461 V N 1.068 120.977 119.914 -0.010 0.000 2.282 461 V HA -0.130 3.991 4.120 0.002 0.000 0.249 461 V C 2.568 178.638 176.094 -0.041 0.000 1.057 461 V CA 1.786 64.058 62.300 -0.046 0.000 1.032 461 V CB -1.062 30.741 31.823 -0.033 0.000 0.645 461 V HN 0.797 nan 8.190 nan 0.000 0.447 462 L N -0.160 121.055 121.223 -0.012 0.000 2.042 462 L HA -0.183 4.159 4.340 0.002 0.000 0.210 462 L C 2.489 179.344 176.870 -0.025 0.000 1.076 462 L CA 2.492 57.328 54.840 -0.006 0.000 0.749 462 L CB -0.930 41.140 42.059 0.019 0.000 0.893 462 L HN 0.338 nan 8.230 nan 0.000 0.432 463 T N -0.700 113.836 114.554 -0.030 0.000 2.821 463 T HA -0.149 4.202 4.350 0.002 0.000 0.267 463 T C 1.778 176.404 174.700 -0.123 0.000 1.046 463 T CA 1.333 63.403 62.100 -0.050 0.000 1.139 463 T CB -0.289 68.566 68.868 -0.022 0.000 0.871 463 T HN 0.269 nan 8.240 nan 0.000 0.454 464 L N 1.368 122.516 121.223 -0.125 0.000 2.013 464 L HA -0.132 4.209 4.340 0.002 0.000 0.212 464 L C 2.487 179.279 176.870 -0.132 0.000 1.073 464 L CA 1.937 56.681 54.840 -0.160 0.000 0.753 464 L CB -0.736 41.246 42.059 -0.128 0.000 0.890 464 L HN 0.263 nan 8.230 nan 0.000 0.432 465 Q N -1.179 118.570 119.800 -0.086 0.000 2.016 465 Q HA -0.184 4.157 4.340 0.002 0.000 0.200 465 Q C 1.669 177.641 176.000 -0.047 0.000 0.978 465 Q CA 1.970 57.740 55.803 -0.056 0.000 0.833 465 Q CB -0.026 28.692 28.738 -0.035 0.000 0.895 465 Q HN 0.588 nan 8.270 nan 0.000 0.427 466 D N 0.119 120.492 120.400 -0.044 0.000 2.144 466 D HA -0.057 4.584 4.640 0.002 0.000 0.207 466 D C 1.740 178.013 176.300 -0.046 0.000 0.970 466 D CA 1.100 55.083 54.000 -0.028 0.000 0.853 466 D CB 0.055 40.850 40.800 -0.008 0.000 1.007 466 D HN 0.208 nan 8.370 nan 0.000 0.469 467 K N -0.054 120.300 120.400 -0.077 0.000 2.243 467 K HA 0.146 4.467 4.320 0.002 0.000 0.201 467 K C 2.035 178.502 176.600 -0.223 0.000 1.051 467 K CA 0.386 56.634 56.287 -0.064 0.000 0.970 467 K CB 0.629 33.145 32.500 0.027 0.000 0.755 467 K HN 0.115 nan 8.250 nan 0.000 0.465 468 I N -0.492 119.838 120.570 -0.401 0.000 2.726 468 I HA -0.141 4.030 4.170 0.002 0.000 0.243 468 I C 1.977 177.924 176.117 -0.283 0.000 1.082 468 I CA 0.421 61.361 61.300 -0.600 0.000 1.447 468 I CB 0.021 37.606 38.000 -0.692 0.000 1.250 468 I HN -0.162 nan 8.210 nan 0.000 0.453 469 V N 1.062 120.932 119.914 -0.073 0.000 2.283 469 V HA -0.203 3.918 4.120 0.002 0.000 0.243 469 V C 2.347 178.502 176.094 0.101 0.000 1.039 469 V CA 1.824 64.189 62.300 0.109 0.000 1.016 469 V CB -0.613 31.243 31.823 0.054 0.000 0.650 469 V HN 0.306 nan 8.190 nan 0.000 0.449 470 K N -0.348 120.073 120.400 0.035 0.000 2.031 470 K HA -0.130 4.191 4.320 0.002 0.000 0.205 470 K C 2.296 178.927 176.600 0.051 0.000 1.049 470 K CA 1.444 57.764 56.287 0.054 0.000 0.939 470 K CB -0.105 32.415 32.500 0.032 0.000 0.717 470 K HN 0.462 nan 8.250 nan 0.000 0.438 471 E N 1.007 121.210 120.200 0.005 0.000 2.030 471 E HA -0.162 4.190 4.350 0.002 0.000 0.189 471 E C 2.007 178.596 176.600 -0.017 0.000 0.974 471 E CA 0.998 57.404 56.400 0.011 0.000 0.807 471 E CB 0.183 29.892 29.700 0.015 0.000 0.771 471 E HN -0.071 nan 8.360 nan 0.000 0.451 472 K N 0.380 120.700 120.400 -0.132 0.000 2.001 472 K HA -0.082 4.239 4.320 0.002 0.000 0.208 472 K C 1.659 178.105 176.600 -0.257 0.000 1.048 472 K CA 1.537 57.655 56.287 -0.282 0.000 0.932 472 K CB -0.524 31.679 32.500 -0.495 0.000 0.715 472 K HN 0.139 nan 8.250 nan 0.000 0.437 473 F N 0.248 120.263 119.950 0.108 0.000 2.773 473 F HA 0.298 4.826 4.527 0.002 0.000 0.304 473 F C 0.939 176.903 175.800 0.274 0.000 1.129 473 F CA 0.054 58.186 58.000 0.221 0.000 1.378 473 F CB 0.086 39.201 39.000 0.191 0.000 1.095 473 F HN 0.140 nan 8.300 nan 0.000 0.565 474 A N 0.278 123.273 122.820 0.293 0.000 2.826 474 A HA -0.282 4.039 4.320 0.002 0.000 0.274 474 A C 0.650 178.380 177.584 0.244 0.000 1.443 474 A CA 0.634 52.811 52.037 0.234 0.000 0.833 474 A CB -2.334 16.805 19.000 0.233 0.000 1.023 474 A HN 0.409 nan 8.150 nan 0.000 0.600 475 M N -1.224 118.526 119.600 0.251 0.000 2.241 475 M HA 0.262 4.743 4.480 0.002 0.000 0.335 475 M C 1.547 177.935 176.300 0.146 0.000 1.122 475 M CA 0.137 55.565 55.300 0.214 0.000 1.164 475 M CB 1.007 33.702 32.600 0.158 0.000 1.459 475 M HN 0.120 nan 8.290 nan 0.000 0.461 476 V N 1.369 121.368 119.914 0.141 0.000 2.581 476 V HA 0.173 4.294 4.120 0.002 0.000 0.240 476 V C 0.481 176.613 176.094 0.064 0.000 1.054 476 V CA 1.117 63.471 62.300 0.090 0.000 1.076 476 V CB 0.769 32.642 31.823 0.083 0.000 0.748 476 V HN 0.905 nan 8.190 nan 0.000 0.474 477 A N 1.768 124.630 122.820 0.070 0.000 2.855 477 A HA 0.649 4.971 4.320 0.002 0.000 0.313 477 A C -2.923 174.687 177.584 0.043 0.000 1.173 477 A CA -1.071 50.998 52.037 0.055 0.000 0.753 477 A CB 0.577 19.614 19.000 0.061 0.000 1.200 477 A HN 0.213 nan 8.150 nan 0.000 0.442 478 P HA 0.320 nan 4.420 nan 0.000 0.274 478 P C -1.064 176.228 177.300 -0.014 0.000 1.231 478 P CA 0.118 63.200 63.100 -0.029 0.000 0.790 478 P CB 1.233 32.915 31.700 -0.030 0.000 0.951 479 D N 0.787 121.158 120.400 -0.047 0.000 2.278 479 D HA 0.387 5.029 4.640 0.002 0.000 0.245 479 D C -0.609 175.655 176.300 -0.061 0.000 1.052 479 D CA -0.299 53.705 54.000 0.006 0.000 0.834 479 D CB 2.267 43.161 40.800 0.157 0.000 1.194 479 D HN 0.053 nan 8.370 nan 0.000 0.481 480 V N 2.597 122.477 119.914 -0.056 0.000 2.577 480 V HA 0.351 4.472 4.120 0.002 0.000 0.303 480 V C -0.095 175.943 176.094 -0.093 0.000 1.042 480 V CA -0.796 61.448 62.300 -0.093 0.000 0.872 480 V CB 1.866 33.623 31.823 -0.110 0.000 0.998 480 V HN 0.539 nan 8.190 nan 0.000 0.423 481 Q N 4.178 123.923 119.800 -0.091 0.000 2.484 481 Q HA 0.756 5.097 4.340 0.002 0.000 0.285 481 Q C -1.262 174.679 176.000 -0.097 0.000 1.097 481 Q CA -1.007 54.744 55.803 -0.086 0.000 0.802 481 Q CB 2.752 31.465 28.738 -0.040 0.000 1.444 481 Q HN 0.597 nan 8.270 nan 0.000 0.429 482 I N 1.408 121.925 120.570 -0.089 0.000 2.519 482 I HA 0.071 4.242 4.170 0.002 0.000 0.287 482 I C 0.399 176.489 176.117 -0.045 0.000 1.047 482 I CA -0.377 60.880 61.300 -0.071 0.000 1.381 482 I CB 0.925 38.892 38.000 -0.055 0.000 1.417 482 I HN 0.581 nan 8.210 nan 0.000 0.540 483 E N 5.733 125.907 120.200 -0.043 0.000 1.972 483 E HA 0.027 4.379 4.350 0.002 0.000 0.292 483 E C -0.597 175.991 176.600 -0.019 0.000 1.193 483 E CA 0.110 56.492 56.400 -0.031 0.000 1.228 483 E CB -0.003 29.675 29.700 -0.036 0.000 1.167 483 E HN 0.539 nan 8.360 nan 0.000 0.479 484 D N -0.085 120.308 120.400 -0.012 0.000 2.636 484 D HA 0.115 4.756 4.640 0.002 0.000 0.270 484 D C 1.204 177.504 176.300 0.000 0.000 1.430 484 D CA 0.034 54.031 54.000 -0.004 0.000 0.796 484 D CB 0.110 40.910 40.800 0.001 0.000 1.117 484 D HN 0.331 nan 8.370 nan 0.000 0.480 485 G N 1.636 110.435 108.800 -0.001 0.000 2.587 485 G HA2 -0.513 3.448 3.960 0.002 0.000 0.246 485 G HA3 -0.513 3.448 3.960 0.002 0.000 0.246 485 G C 1.271 176.174 174.900 0.005 0.000 1.058 485 G CA 0.927 46.028 45.100 0.001 0.000 0.658 485 G HN 0.475 nan 8.290 nan 0.000 0.538 486 K N 1.388 121.792 120.400 0.007 0.000 2.097 486 K HA 0.077 4.399 4.320 0.002 0.000 0.205 486 K C 1.798 178.405 176.600 0.011 0.000 1.050 486 K CA 1.681 57.975 56.287 0.011 0.000 0.938 486 K CB -0.806 31.704 32.500 0.016 0.000 0.718 486 K HN 1.600 nan 8.250 nan 0.000 0.442 487 G N 2.298 111.102 108.800 0.007 0.000 2.289 487 G HA2 -0.202 3.759 3.960 0.002 0.000 0.280 487 G HA3 -0.202 3.759 3.960 0.002 0.000 0.280 487 G C -0.088 174.813 174.900 0.003 0.000 1.089 487 G CA 0.514 45.615 45.100 0.002 0.000 0.939 487 G HN 0.307 nan 8.290 nan 0.000 0.499 488 T N 0.954 115.514 114.554 0.010 0.000 2.849 488 T HA 0.217 4.569 4.350 0.002 0.000 0.289 488 T C 1.437 176.128 174.700 -0.015 0.000 1.010 488 T CA 0.317 62.433 62.100 0.027 0.000 1.161 488 T CB 0.684 69.592 68.868 0.066 0.000 0.989 488 T HN 0.400 nan 8.240 nan 0.000 0.523 489 I N 4.010 124.581 120.570 0.002 0.000 2.588 489 I HA 0.082 4.253 4.170 0.002 0.000 0.283 489 I C 1.175 177.234 176.117 -0.097 0.000 1.119 489 I CA -0.086 61.197 61.300 -0.028 0.000 1.419 489 I CB 0.719 38.724 38.000 0.009 0.000 1.394 489 I HN 0.650 nan 8.210 nan 0.000 0.562 490 L N 6.080 127.204 121.223 -0.165 0.000 2.519 490 L HA 0.383 4.724 4.340 0.002 0.000 0.194 490 L C 0.310 177.104 176.870 -0.126 0.000 1.072 490 L CA 0.469 55.150 54.840 -0.265 0.000 0.845 490 L CB 0.351 42.186 42.059 -0.373 0.000 1.138 490 L HN 0.438 nan 8.230 nan 0.000 0.487 491 I N -0.756 119.761 120.570 -0.088 0.000 2.582 491 I HA 0.288 4.459 4.170 0.002 0.000 0.292 491 I C -0.523 175.588 176.117 -0.011 0.000 1.066 491 I CA -0.212 61.062 61.300 -0.044 0.000 1.053 491 I CB 2.427 40.395 38.000 -0.053 0.000 1.241 491 I HN -0.115 nan 8.210 nan 0.000 0.421 492 S N 1.697 117.404 115.700 0.011 0.000 2.532 492 S HA 0.395 4.866 4.470 0.002 0.000 0.301 492 S C 0.666 175.290 174.600 0.040 0.000 1.083 492 S CA -0.502 57.719 58.200 0.034 0.000 1.025 492 S CB 1.516 64.736 63.200 0.033 0.000 1.056 492 S HN 0.695 nan 8.310 nan 0.000 0.494 493 S N 1.750 117.488 115.700 0.063 0.000 2.593 493 S HA 0.227 4.699 4.470 0.002 0.000 0.217 493 S C 0.126 174.755 174.600 0.048 0.000 0.966 493 S CA -0.124 58.112 58.200 0.061 0.000 0.914 493 S CB -0.144 63.113 63.200 0.095 0.000 0.776 493 S HN 0.609 nan 8.310 nan 0.000 0.523 494 E N 3.105 123.329 120.200 0.040 0.000 2.028 494 E HA 0.205 4.556 4.350 0.002 0.000 0.266 494 E C -0.358 176.256 176.600 0.023 0.000 0.962 494 E CA -0.370 56.047 56.400 0.028 0.000 0.784 494 E CB 0.338 30.051 29.700 0.021 0.000 1.114 494 E HN 0.415 nan 8.360 nan 0.000 0.414 495 E N 3.151 123.364 120.200 0.021 0.000 3.250 495 E HA -0.127 4.224 4.350 0.002 0.000 0.244 495 E C 0.063 176.674 176.600 0.018 0.000 0.931 495 E CA 1.095 57.506 56.400 0.019 0.000 0.954 495 E CB -0.261 29.448 29.700 0.015 0.000 0.894 495 E HN 0.809 nan 8.360 nan 0.000 0.560 496 G N 4.180 112.993 108.800 0.021 0.000 2.417 496 G HA2 -0.250 3.711 3.960 0.002 0.000 0.291 496 G HA3 -0.250 3.711 3.960 0.002 0.000 0.291 496 G C 0.212 175.126 174.900 0.024 0.000 1.094 496 G CA 0.335 45.449 45.100 0.023 0.000 1.146 496 G HN 0.718 nan 8.290 nan 0.000 0.519 497 E N -1.377 118.839 120.200 0.028 0.000 2.502 497 E HA 0.040 4.391 4.350 0.002 0.000 0.206 497 E C 1.650 178.272 176.600 0.037 0.000 0.821 497 E CA 0.819 57.237 56.400 0.029 0.000 1.354 497 E CB 0.599 30.314 29.700 0.025 0.000 1.336 497 E HN 0.686 nan 8.360 nan 0.000 0.675 498 T N -1.297 113.280 114.554 0.038 0.000 3.331 498 T HA 0.265 4.616 4.350 0.002 0.000 0.282 498 T C 0.742 175.476 174.700 0.057 0.000 1.010 498 T CA -0.224 61.904 62.100 0.047 0.000 0.928 498 T CB 0.569 69.457 68.868 0.032 0.000 1.154 498 T HN -0.204 nan 8.240 nan 0.000 0.516 499 E N 2.411 122.645 120.200 0.057 0.000 2.077 499 E HA 0.073 4.424 4.350 0.002 0.000 0.193 499 E C 2.326 178.991 176.600 0.109 0.000 0.989 499 E CA 1.548 57.989 56.400 0.068 0.000 0.800 499 E CB -0.644 29.087 29.700 0.052 0.000 0.746 499 E HN 0.709 nan 8.360 nan 0.000 0.452 500 A N 0.826 123.715 122.820 0.115 0.000 2.076 500 A HA -0.189 4.132 4.320 0.002 0.000 0.220 500 A C 1.601 179.310 177.584 0.209 0.000 1.160 500 A CA 1.589 53.732 52.037 0.177 0.000 0.653 500 A CB -0.420 18.658 19.000 0.131 0.000 0.801 500 A HN 0.165 nan 8.150 nan 0.000 0.455 501 N N 0.403 119.178 118.700 0.125 0.000 2.416 501 N HA -0.075 4.666 4.740 0.002 0.000 0.177 501 N C 1.134 176.651 175.510 0.011 0.000 1.036 501 N CA 0.727 53.828 53.050 0.084 0.000 0.901 501 N CB -0.503 38.074 38.487 0.150 0.000 0.976 501 N HN 0.400 nan 8.380 nan 0.000 0.444 502 N N 1.314 120.058 118.700 0.072 0.000 2.069 502 N HA -0.211 4.530 4.740 0.002 0.000 0.196 502 N C 1.494 177.034 175.510 0.051 0.000 1.024 502 N CA 1.391 54.481 53.050 0.067 0.000 0.869 502 N CB -0.641 37.904 38.487 0.097 0.000 1.035 502 N HN 0.648 nan 8.380 nan 0.000 0.434 503 H N -0.175 118.927 119.070 0.052 0.000 2.512 503 H HA 0.164 4.721 4.556 0.002 0.000 0.279 503 H C -0.192 175.170 175.328 0.057 0.000 0.999 503 H CA 0.187 56.262 56.048 0.044 0.000 1.283 503 H CB -0.065 29.715 29.762 0.031 0.000 1.421 503 H HN 0.083 nan 8.280 nan 0.000 0.554 504 K N 2.247 122.310 120.400 -0.561 0.000 2.368 504 K HA 0.124 4.445 4.320 0.002 0.000 0.282 504 K C -0.024 176.559 176.600 -0.029 0.000 1.035 504 K CA -0.463 55.638 56.287 -0.309 0.000 0.973 504 K CB 1.077 33.410 32.500 -0.280 0.000 0.957 504 K HN -0.056 nan 8.250 nan 0.000 0.474 505 K N 1.945 122.354 120.400 0.016 0.000 2.380 505 K HA 0.009 4.330 4.320 0.002 0.000 0.267 505 K C 1.183 177.870 176.600 0.146 0.000 0.990 505 K CA 0.116 56.446 56.287 0.071 0.000 0.946 505 K CB 0.236 32.783 32.500 0.079 0.000 0.937 505 K HN 0.482 nan 8.250 nan 0.000 0.491 506 L N 0.777 122.071 121.223 0.119 0.000 2.083 506 L HA -0.236 4.105 4.340 0.002 0.000 0.209 506 L C 1.945 178.934 176.870 0.197 0.000 1.083 506 L CA 1.617 56.549 54.840 0.152 0.000 0.752 506 L CB -0.635 41.432 42.059 0.015 0.000 0.899 506 L HN 0.754 nan 8.230 nan 0.000 0.433 507 S N -0.527 115.218 115.700 0.075 0.000 2.465 507 S HA -0.200 4.271 4.470 0.002 0.000 0.241 507 S C 1.497 176.137 174.600 0.066 0.000 1.000 507 S CA 1.057 59.285 58.200 0.046 0.000 0.964 507 S CB -0.474 62.776 63.200 0.083 0.000 0.763 507 S HN 0.531 nan 8.310 nan 0.000 0.512 508 E N 0.031 120.255 120.200 0.040 0.000 2.478 508 E HA 0.015 4.366 4.350 0.002 0.000 0.198 508 E C 0.385 176.777 176.600 -0.348 0.000 1.046 508 E CA 0.699 56.996 56.400 -0.172 0.000 0.870 508 E CB -0.206 29.314 29.700 -0.300 0.000 0.818 508 E HN 0.727 nan 8.360 nan 0.000 0.527 509 F N -1.003 118.928 119.950 -0.033 0.000 2.706 509 F HA 0.311 4.839 4.527 0.002 0.000 0.308 509 F C 1.547 177.329 175.800 -0.030 0.000 1.095 509 F CA 0.265 58.246 58.000 -0.031 0.000 1.244 509 F CB 1.326 40.304 39.000 -0.037 0.000 1.063 509 F HN 0.023 nan 8.300 nan 0.000 0.582 510 G N 0.995 109.874 108.800 0.132 0.000 2.179 510 G HA2 -0.260 3.701 3.960 0.002 0.000 0.220 510 G HA3 -0.260 3.701 3.960 0.002 0.000 0.220 510 G C 0.244 175.167 174.900 0.037 0.000 0.990 510 G CA -0.392 44.745 45.100 0.061 0.000 0.646 510 G HN 0.213 nan 8.290 nan 0.000 0.517 511 I N 1.407 122.009 120.570 0.054 0.000 2.683 511 I HA 0.431 4.602 4.170 0.002 0.000 0.286 511 I C 0.970 177.048 176.117 -0.065 0.000 1.175 511 I CA 0.758 62.054 61.300 -0.006 0.000 1.429 511 I CB 0.592 38.581 38.000 -0.018 0.000 1.371 511 I HN 0.622 nan 8.210 nan 0.000 0.569 512 R N 4.028 124.487 120.500 -0.069 0.000 3.014 512 R HA 0.348 4.689 4.340 0.002 0.000 0.262 512 R C -0.730 175.545 176.300 -0.041 0.000 1.066 512 R CA -0.999 55.031 56.100 -0.117 0.000 0.939 512 R CB 0.233 30.457 30.300 -0.127 0.000 1.372 512 R HN 0.362 nan 8.270 nan 0.000 0.431 513 N N -0.392 118.305 118.700 -0.006 0.000 2.315 513 N HA 0.136 4.877 4.740 0.002 0.000 0.270 513 N C 0.672 176.193 175.510 0.018 0.000 1.329 513 N CA 2.462 55.538 53.050 0.044 0.000 0.860 513 N CB 0.430 38.957 38.487 0.067 0.000 1.095 513 N HN 0.915 nan 8.380 nan 0.000 0.487 514 G N 1.293 110.103 108.800 0.016 0.000 2.175 514 G HA2 -0.257 3.704 3.960 0.002 0.000 0.244 514 G HA3 -0.257 3.704 3.960 0.002 0.000 0.244 514 G C 0.345 175.242 174.900 -0.004 0.000 0.982 514 G CA 0.247 45.350 45.100 0.006 0.000 0.641 514 G HN 0.698 nan 8.290 nan 0.000 0.527 515 S N -0.006 115.689 115.700 -0.009 0.000 2.584 515 S HA 0.658 5.129 4.470 0.002 0.000 0.270 515 S C 0.636 175.220 174.600 -0.026 0.000 1.346 515 S CA 0.071 58.260 58.200 -0.019 0.000 1.018 515 S CB 0.633 63.818 63.200 -0.025 0.000 0.899 515 S HN 0.498 nan 8.310 nan 0.000 0.542 516 R N 1.430 121.910 120.500 -0.034 0.000 2.575 516 R HA 0.557 4.898 4.340 0.002 0.000 0.293 516 R C -1.197 175.068 176.300 -0.059 0.000 0.983 516 R CA -0.511 55.563 56.100 -0.044 0.000 0.887 516 R CB 1.236 31.514 30.300 -0.037 0.000 1.184 516 R HN 0.472 nan 8.270 nan 0.000 0.445 517 L N 1.495 122.673 121.223 -0.075 0.000 2.319 517 L HA 0.551 4.893 4.340 0.002 0.000 0.267 517 L C -0.451 176.357 176.870 -0.104 0.000 1.011 517 L CA -0.975 53.809 54.840 -0.093 0.000 0.818 517 L CB 2.103 44.098 42.059 -0.106 0.000 1.316 517 L HN 0.477 nan 8.230 nan 0.000 0.432 518 Q N 1.271 121.005 119.800 -0.110 0.000 2.310 518 Q HA 0.694 5.035 4.340 0.002 0.000 0.270 518 Q C -1.587 174.319 176.000 -0.156 0.000 1.025 518 Q CA -0.600 55.126 55.803 -0.128 0.000 0.772 518 Q CB 2.309 30.989 28.738 -0.098 0.000 1.253 518 Q HN 0.772 nan 8.270 nan 0.000 0.450 519 A N 4.252 126.945 122.820 -0.213 0.000 2.303 519 A HA 0.576 4.897 4.320 0.002 0.000 0.320 519 A C -1.128 176.243 177.584 -0.356 0.000 1.192 519 A CA -0.544 51.346 52.037 -0.244 0.000 0.821 519 A CB 1.033 19.898 19.000 -0.226 0.000 1.188 519 A HN 0.789 nan 8.150 nan 0.000 0.492 520 D N 1.542 121.708 120.400 -0.390 0.000 2.649 520 D HA 0.281 4.922 4.640 0.002 0.000 0.249 520 D C -1.591 174.351 176.300 -0.596 0.000 1.112 520 D CA -0.110 53.510 54.000 -0.633 0.000 0.850 520 D CB 2.324 42.532 40.800 -0.987 0.000 1.399 520 D HN 0.544 nan 8.370 nan 0.000 0.503 521 D N 2.858 122.960 120.400 -0.497 0.000 2.464 521 D HA 0.125 4.766 4.640 0.002 0.000 0.243 521 D C 0.770 176.917 176.300 -0.254 0.000 1.104 521 D CA -0.567 53.281 54.000 -0.254 0.000 0.883 521 D CB 0.317 41.111 40.800 -0.010 0.000 1.050 521 D HN 0.236 nan 8.370 nan 0.000 0.524 522 F N 1.787 121.752 119.950 0.025 0.000 2.126 522 F HA -0.212 4.316 4.527 0.002 0.000 0.299 522 F C 2.200 178.023 175.800 0.039 0.000 1.096 522 F CA 0.480 58.494 58.000 0.025 0.000 1.255 522 F CB -0.136 38.872 39.000 0.013 0.000 0.997 522 F HN 0.358 nan 8.300 nan 0.000 0.479 523 L N 0.638 121.983 121.223 0.202 0.000 1.990 523 L HA -0.263 4.078 4.340 0.002 0.000 0.213 523 L C 2.105 179.029 176.870 0.090 0.000 1.072 523 L CA 1.970 56.902 54.840 0.154 0.000 0.755 523 L CB -0.922 41.239 42.059 0.170 0.000 0.889 523 L HN 0.214 nan 8.230 nan 0.000 0.432 524 Q N -0.929 118.907 119.800 0.060 0.000 2.472 524 Q HA -0.072 4.269 4.340 0.002 0.000 0.208 524 Q C 0.107 176.102 176.000 -0.009 0.000 0.958 524 Q CA 0.578 56.350 55.803 -0.052 0.000 0.932 524 Q CB -0.144 28.581 28.738 -0.021 0.000 1.007 524 Q HN 0.550 nan 8.270 nan 0.000 0.508 525 D N -0.292 120.135 120.400 0.045 0.000 2.697 525 D HA -0.234 4.407 4.640 0.002 0.000 0.238 525 D C -1.584 174.764 176.300 0.079 0.000 1.152 525 D CA 0.609 54.645 54.000 0.060 0.000 0.666 525 D CB -1.058 39.774 40.800 0.052 0.000 1.037 525 D HN 0.357 nan 8.370 nan 0.000 0.423 526 Y N -0.120 120.104 120.300 -0.126 0.000 2.499 526 Y HA 0.666 5.217 4.550 0.002 0.000 0.347 526 Y C -0.841 174.956 175.900 -0.171 0.000 0.987 526 Y CA -0.887 57.135 58.100 -0.130 0.000 1.044 526 Y CB 1.999 40.388 38.460 -0.119 0.000 1.245 526 Y HN -0.040 nan 8.280 nan 0.000 0.461 527 T N 7.119 121.412 114.554 -0.434 0.000 2.991 527 T HA 0.550 4.902 4.350 0.002 0.000 0.303 527 T C -2.113 172.295 174.700 -0.486 0.000 1.015 527 T CA -0.433 61.394 62.100 -0.455 0.000 1.007 527 T CB 1.113 69.856 68.868 -0.209 0.000 1.034 527 T HN 0.610 nan 8.240 nan 0.000 0.446 528 L N 4.247 125.167 121.223 -0.505 0.000 2.438 528 L HA 0.707 5.048 4.340 0.002 0.000 0.270 528 L C -1.868 174.840 176.870 -0.270 0.000 0.972 528 L CA -0.634 53.977 54.840 -0.381 0.000 0.831 528 L CB 1.433 43.191 42.059 -0.501 0.000 1.273 528 L HN 0.607 nan 8.230 nan 0.000 0.405 529 L N 5.979 127.092 121.223 -0.185 0.000 2.275 529 L HA 0.537 4.878 4.340 0.002 0.000 0.288 529 L C -0.523 176.255 176.870 -0.153 0.000 1.046 529 L CA -0.236 54.517 54.840 -0.145 0.000 0.805 529 L CB 1.354 43.356 42.059 -0.096 0.000 1.193 529 L HN 0.538 nan 8.230 nan 0.000 0.426 530 I N 3.587 124.071 120.570 -0.143 0.000 2.339 530 I HA 0.268 4.439 4.170 0.002 0.000 0.290 530 I C -0.233 175.841 176.117 -0.071 0.000 0.994 530 I CA -0.419 60.807 61.300 -0.124 0.000 1.191 530 I CB 1.040 38.972 38.000 -0.113 0.000 1.343 530 I HN 0.562 nan 8.210 nan 0.000 0.458 531 N N 6.960 125.631 118.700 -0.048 0.000 2.426 531 N HA 0.364 5.105 4.740 0.002 0.000 0.275 531 N C -0.672 174.835 175.510 -0.004 0.000 1.019 531 N CA -0.534 52.502 53.050 -0.024 0.000 0.941 531 N CB 2.103 40.581 38.487 -0.015 0.000 1.123 531 N HN 0.318 nan 8.380 nan 0.000 0.486 532 I N 3.028 123.597 120.570 -0.000 0.000 2.325 532 I HA 0.264 4.435 4.170 0.002 0.000 0.291 532 I C 0.470 176.608 176.117 0.034 0.000 1.019 532 I CA -0.418 60.893 61.300 0.018 0.000 1.302 532 I CB 0.518 38.523 38.000 0.009 0.000 1.401 532 I HN 0.270 nan 8.210 nan 0.000 0.485 533 L N 6.412 127.662 121.223 0.044 0.000 2.265 533 L HA 0.254 4.595 4.340 0.002 0.000 0.289 533 L C -0.040 176.872 176.870 0.070 0.000 1.033 533 L CA -0.755 54.114 54.840 0.048 0.000 0.814 533 L CB 0.739 42.816 42.059 0.028 0.000 1.203 533 L HN 0.528 nan 8.230 nan 0.000 0.423 534 H N 2.763 121.827 119.070 -0.009 0.000 2.803 534 H HA 0.270 4.827 4.556 0.002 0.000 0.330 534 H C -0.473 174.856 175.328 0.002 0.000 1.057 534 H CA 0.374 56.412 56.048 -0.017 0.000 1.458 534 H CB 1.032 30.772 29.762 -0.037 0.000 1.470 534 H HN 0.508 nan 8.280 nan 0.000 0.560 535 S N 3.151 118.468 115.700 -0.638 0.000 2.540 535 S HA 0.225 4.696 4.470 0.002 0.000 0.275 535 S C 0.149 174.441 174.600 -0.513 0.000 1.123 535 S CA -0.763 57.159 58.200 -0.463 0.000 0.907 535 S CB 1.162 64.249 63.200 -0.189 0.000 1.081 535 S HN 0.848 nan 8.310 nan 0.000 0.476 536 E N 1.991 122.013 120.200 -0.297 0.000 2.452 536 E HA 0.073 4.425 4.350 0.002 0.000 0.197 536 E C -0.729 175.834 176.600 -0.061 0.000 1.022 536 E CA 0.349 56.677 56.400 -0.120 0.000 0.890 536 E CB 0.207 29.898 29.700 -0.015 0.000 0.918 536 E HN 0.620 nan 8.360 nan 0.000 0.496 537 D N 0.707 121.064 120.400 -0.072 0.000 2.622 537 D HA 0.134 4.776 4.640 0.002 0.000 0.262 537 D C 0.250 176.523 176.300 -0.045 0.000 1.189 537 D CA -0.023 53.950 54.000 -0.045 0.000 0.985 537 D CB 0.722 41.498 40.800 -0.040 0.000 0.994 537 D HN -0.084 nan 8.370 nan 0.000 0.513 538 L N 0.279 121.478 121.223 -0.039 0.000 2.766 538 L HA 0.420 4.761 4.340 0.002 0.000 0.241 538 L C 0.925 177.773 176.870 -0.037 0.000 1.080 538 L CA 0.424 55.240 54.840 -0.040 0.000 0.909 538 L CB 0.200 42.236 42.059 -0.038 0.000 1.277 538 L HN 0.428 nan 8.230 nan 0.000 0.510 539 G N 1.004 109.788 108.800 -0.027 0.000 2.788 539 G HA2 -0.185 3.776 3.960 0.002 0.000 0.301 539 G HA3 -0.185 3.776 3.960 0.002 0.000 0.301 539 G C 0.796 175.684 174.900 -0.020 0.000 1.000 539 G CA 0.193 45.277 45.100 -0.026 0.000 1.267 539 G HN 0.404 nan 8.290 nan 0.000 0.578 540 K N 0.039 120.434 120.400 -0.009 0.000 2.508 540 K HA -0.345 3.976 4.320 0.002 0.000 0.199 540 K C 1.542 178.146 176.600 0.007 0.000 1.036 540 K CA 2.743 59.032 56.287 0.003 0.000 0.932 540 K CB -0.208 32.296 32.500 0.007 0.000 0.761 540 K HN 0.581 nan 8.250 nan 0.000 0.515 541 D N 0.685 121.083 120.400 -0.002 0.000 2.305 541 D HA -0.043 4.598 4.640 0.002 0.000 0.206 541 D C 0.481 176.774 176.300 -0.011 0.000 0.974 541 D CA 0.179 54.180 54.000 0.002 0.000 0.871 541 D CB -0.072 40.734 40.800 0.009 0.000 0.947 541 D HN 0.111 nan 8.370 nan 0.000 0.516 542 V N 2.123 122.019 119.914 -0.031 0.000 2.299 542 V HA 0.091 4.212 4.120 0.002 0.000 0.255 542 V C 0.986 177.062 176.094 -0.031 0.000 1.100 542 V CA -0.228 62.030 62.300 -0.069 0.000 0.938 542 V CB 0.503 32.271 31.823 -0.092 0.000 1.139 542 V HN 0.107 nan 8.190 nan 0.000 0.490 543 E N 4.307 124.520 120.200 0.022 0.000 2.371 543 E HA 0.119 4.470 4.350 0.002 0.000 0.194 543 E C 0.147 176.911 176.600 0.272 0.000 1.012 543 E CA 0.720 57.208 56.400 0.147 0.000 0.860 543 E CB 0.358 30.187 29.700 0.215 0.000 0.811 543 E HN 0.755 nan 8.360 nan 0.000 0.502 544 F N -0.197 119.731 119.950 -0.037 0.000 2.807 544 F HA 0.427 4.955 4.527 0.002 0.000 0.316 544 F C -2.041 173.728 175.800 -0.051 0.000 1.162 544 F CA -1.395 56.581 58.000 -0.040 0.000 0.910 544 F CB 1.156 40.131 39.000 -0.041 0.000 1.314 544 F HN -0.185 nan 8.300 nan 0.000 0.454 545 E N 0.545 120.713 120.200 -0.052 0.000 2.372 545 E HA 0.600 4.951 4.350 0.002 0.000 0.279 545 E C -2.083 174.554 176.600 0.062 0.000 0.946 545 E CA -1.315 54.992 56.400 -0.155 0.000 0.769 545 E CB 2.519 32.123 29.700 -0.160 0.000 1.230 545 E HN 0.564 nan 8.360 nan 0.000 0.442 546 V N 2.298 122.240 119.914 0.046 0.000 2.614 546 V HA 0.154 4.275 4.120 0.002 0.000 0.291 546 V C 0.287 176.408 176.094 0.045 0.000 1.049 546 V CA -0.396 61.963 62.300 0.098 0.000 1.038 546 V CB 1.149 33.023 31.823 0.084 0.000 0.980 546 V HN 0.566 nan 8.190 nan 0.000 0.481 547 V N 3.661 123.605 119.914 0.051 0.000 3.262 547 V HA 1.006 5.127 4.120 0.002 0.000 0.313 547 V C 0.719 176.831 176.094 0.029 0.000 1.070 547 V CA 0.568 62.885 62.300 0.029 0.000 1.049 547 V CB 1.316 33.154 31.823 0.026 0.000 1.157 547 V HN 1.270 nan 8.190 nan 0.000 0.454 608 R N -1.248 119.253 120.500 0.002 0.000 2.629 608 R HA 0.548 4.889 4.340 0.002 0.000 0.386 608 R C 0.775 177.074 176.300 -0.002 0.000 1.071 608 R CA 0.406 56.506 56.100 0.000 0.000 1.104 608 R CB -0.424 29.876 30.300 -0.000 0.000 1.370 608 R HN 0.450 nan 8.270 nan 0.000 0.574 609 S N 0.928 116.627 115.700 -0.002 0.000 2.556 609 S HA 0.239 4.710 4.470 0.002 0.000 0.216 609 S C 1.150 175.749 174.600 -0.002 0.000 0.970 609 S CA -0.158 58.040 58.200 -0.004 0.000 0.912 609 S CB 0.032 63.228 63.200 -0.006 0.000 0.790 609 S HN 0.647 nan 8.310 nan 0.000 0.504 610 R N -0.010 120.490 120.500 -0.000 0.000 2.437 610 R HA 0.346 4.688 4.340 0.002 0.000 0.257 610 R C 1.104 177.404 176.300 -0.000 0.000 0.927 610 R CA 0.040 56.140 56.100 0.000 0.000 1.078 610 R CB 0.330 30.631 30.300 0.002 0.000 1.161 610 R HN 0.132 nan 8.270 nan 0.000 0.529 611 K N 0.409 120.809 120.400 -0.001 0.000 2.485 611 K HA 0.222 4.543 4.320 0.002 0.000 0.200 611 K C 0.929 177.528 176.600 -0.002 0.000 1.344 611 K CA -0.070 56.216 56.287 -0.001 0.000 0.948 611 K CB 0.732 33.231 32.500 -0.000 0.000 1.454 611 K HN -0.154 nan 8.250 nan 0.000 0.502 612 R N 1.334 121.832 120.500 -0.003 0.000 4.141 612 R HA 0.174 4.515 4.340 0.002 0.000 0.281 612 R C 0.131 176.428 176.300 -0.006 0.000 1.608 612 R CA 0.313 56.410 56.100 -0.004 0.000 1.426 612 R CB 0.191 30.488 30.300 -0.005 0.000 1.432 612 R HN 0.016 nan 8.270 nan 0.000 0.708 613 K N -1.176 119.221 120.400 -0.005 0.000 2.400 613 K HA 0.135 4.456 4.320 0.002 0.000 0.155 613 K C 0.586 177.184 176.600 -0.004 0.000 1.954 613 K CA 0.029 56.313 56.287 -0.006 0.000 1.203 613 K CB 0.559 33.055 32.500 -0.007 0.000 2.000 613 K HN 0.084 nan 8.250 nan 0.000 0.532 614 L N 1.422 122.643 121.223 -0.003 0.000 2.612 614 L HA 0.124 4.465 4.340 0.002 0.000 0.230 614 L C 1.238 178.107 176.870 -0.002 0.000 1.140 614 L CA 0.570 55.409 54.840 -0.002 0.000 0.896 614 L CB 0.045 42.103 42.059 -0.001 0.000 1.065 614 L HN 0.227 nan 8.230 nan 0.000 0.447 615 D N 0.511 120.909 120.400 -0.003 0.000 2.380 615 D HA -0.077 4.564 4.640 0.002 0.000 0.212 615 D C 1.636 177.934 176.300 -0.003 0.000 1.021 615 D CA 0.425 54.423 54.000 -0.003 0.000 0.884 615 D CB 0.603 41.401 40.800 -0.003 0.000 1.001 615 D HN 0.382 nan 8.370 nan 0.000 0.506 616 E N 0.774 120.972 120.200 -0.004 0.000 2.110 616 E HA -0.159 4.192 4.350 0.002 0.000 0.193 616 E C 1.915 178.513 176.600 -0.004 0.000 0.988 616 E CA 0.896 57.293 56.400 -0.005 0.000 0.804 616 E CB 0.100 29.797 29.700 -0.006 0.000 0.745 616 E HN 0.154 nan 8.360 nan 0.000 0.458 617 K N 0.831 121.229 120.400 -0.003 0.000 2.211 617 K HA -0.137 4.184 4.320 0.002 0.000 0.203 617 K C 1.649 178.248 176.600 -0.002 0.000 1.050 617 K CA 1.385 57.670 56.287 -0.003 0.000 0.945 617 K CB 0.055 32.554 32.500 -0.002 0.000 0.732 617 K HN 0.289 nan 8.250 nan 0.000 0.451 618 E N -0.885 119.313 120.200 -0.002 0.000 2.548 618 E HA 0.080 4.431 4.350 0.002 0.000 0.206 618 E C 0.423 177.022 176.600 -0.002 0.000 1.005 618 E CA -0.083 56.316 56.400 -0.002 0.000 0.951 618 E CB 0.182 29.881 29.700 -0.002 0.000 1.035 618 E HN 0.269 nan 8.360 nan 0.000 0.470 619 N N 0.443 119.142 118.700 -0.003 0.000 2.356 619 N HA 0.057 4.798 4.740 0.002 0.000 0.178 619 N C 1.520 177.028 175.510 -0.003 0.000 1.075 619 N CA 0.041 53.089 53.050 -0.003 0.000 0.889 619 N CB 0.335 38.820 38.487 -0.004 0.000 0.999 619 N HN 0.096 nan 8.380 nan 0.000 0.464 620 L N -0.185 121.036 121.223 -0.003 0.000 2.354 620 L HA 0.202 4.543 4.340 0.002 0.000 0.212 620 L C 2.092 178.961 176.870 -0.003 0.000 1.091 620 L CA 0.930 55.767 54.840 -0.003 0.000 0.828 620 L CB -0.125 41.932 42.059 -0.003 0.000 0.973 620 L HN -0.119 nan 8.230 nan 0.000 0.461 621 S N -0.732 114.966 115.700 -0.002 0.000 2.402 621 S HA -0.036 4.435 4.470 0.002 0.000 0.229 621 S C 2.014 176.613 174.600 -0.002 0.000 1.021 621 S CA 1.099 59.298 58.200 -0.002 0.000 0.974 621 S CB -0.159 63.040 63.200 -0.002 0.000 0.800 621 S HN 0.626 nan 8.310 nan 0.000 0.484 622 A N 1.147 123.965 122.820 -0.002 0.000 1.935 622 A HA 0.108 4.430 4.320 0.002 0.000 0.214 622 A C 1.914 179.497 177.584 -0.002 0.000 1.178 622 A CA 1.603 53.639 52.037 -0.002 0.000 0.640 622 A CB -0.546 18.453 19.000 -0.002 0.000 0.825 622 A HN 0.504 nan 8.150 nan 0.000 0.447 623 K N 0.743 121.142 120.400 -0.003 0.000 2.103 623 K HA -0.122 4.199 4.320 0.002 0.000 0.207 623 K C 1.178 177.776 176.600 -0.003 0.000 1.048 623 K CA 1.694 57.979 56.287 -0.003 0.000 0.930 623 K CB -0.233 32.264 32.500 -0.003 0.000 0.716 623 K HN 0.441 nan 8.250 nan 0.000 0.444 624 R N -0.026 120.472 120.500 -0.003 0.000 2.609 624 R HA 0.196 4.537 4.340 0.002 0.000 0.326 624 R C 1.299 177.598 176.300 -0.002 0.000 1.090 624 R CA 0.297 56.395 56.100 -0.003 0.000 1.072 624 R CB 0.490 30.788 30.300 -0.003 0.000 1.330 624 R HN 0.135 nan 8.270 nan 0.000 0.572 625 S N 1.458 117.157 115.700 -0.002 0.000 2.421 625 S HA -0.069 4.402 4.470 0.002 0.000 0.224 625 S C 1.932 176.531 174.600 -0.002 0.000 1.035 625 S CA 0.414 58.612 58.200 -0.002 0.000 0.953 625 S CB 0.250 63.449 63.200 -0.002 0.000 0.810 625 S HN 0.468 nan 8.310 nan 0.000 0.497 626 R N 0.296 120.795 120.500 -0.002 0.000 2.173 626 R HA 0.277 4.619 4.340 0.002 0.000 0.208 626 R C 2.134 178.432 176.300 -0.002 0.000 1.035 626 R CA 0.794 56.893 56.100 -0.002 0.000 1.004 626 R CB -0.741 29.558 30.300 -0.002 0.000 0.917 626 R HN 0.363 nan 8.270 nan 0.000 0.462 627 I N 1.875 122.444 120.570 -0.002 0.000 2.151 627 I HA -0.249 3.922 4.170 0.002 0.000 0.243 627 I C 1.543 177.658 176.117 -0.002 0.000 1.080 627 I CA 1.565 62.863 61.300 -0.003 0.000 1.339 627 I CB -0.070 37.929 38.000 -0.003 0.000 1.039 627 I HN 0.188 nan 8.210 nan 0.000 0.409 628 E N 0.303 120.501 120.200 -0.002 0.000 2.403 628 E HA -0.006 4.345 4.350 0.002 0.000 0.187 628 E C 0.437 177.036 176.600 -0.002 0.000 1.073 628 E CA 0.150 56.548 56.400 -0.002 0.000 0.888 628 E CB 0.171 29.870 29.700 -0.002 0.000 1.035 628 E HN 0.380 nan 8.360 nan 0.000 0.471 629 Q N 0.267 120.066 119.800 -0.002 0.000 2.182 629 Q HA 0.144 4.486 4.340 0.002 0.000 0.305 629 Q C -0.482 175.517 176.000 -0.001 0.000 0.880 629 Q CA -0.173 55.629 55.803 -0.001 0.000 1.131 629 Q CB 0.641 29.378 28.738 -0.001 0.000 1.237 629 Q HN 0.079 nan 8.270 nan 0.000 0.447 630 K N 1.210 121.609 120.400 -0.002 0.000 3.012 630 K HA -0.215 4.107 4.320 0.002 0.000 0.259 630 K C -0.147 176.452 176.600 -0.002 0.000 0.989 630 K CA 1.574 57.860 56.287 -0.002 0.000 0.728 630 K CB -1.267 31.232 32.500 -0.002 0.000 1.260 630 K HN 0.646 nan 8.250 nan 0.000 0.480 631 E N -0.356 119.843 120.200 -0.002 0.000 3.918 631 E HA 0.233 4.584 4.350 0.002 0.000 0.183 631 E C -0.777 175.822 176.600 -0.002 0.000 1.021 631 E CA -0.576 55.823 56.400 -0.002 0.000 1.431 631 E CB 0.595 30.294 29.700 -0.001 0.000 1.140 631 E HN 0.204 nan 8.360 nan 0.000 0.435 632 E N 1.141 121.340 120.200 -0.002 0.000 2.241 632 E HA 0.288 4.639 4.350 0.002 0.000 0.263 632 E C 0.365 176.963 176.600 -0.003 0.000 0.882 632 E CA -0.596 55.803 56.400 -0.002 0.000 0.769 632 E CB 1.248 30.946 29.700 -0.003 0.000 1.185 632 E HN 0.257 nan 8.360 nan 0.000 0.415 633 L N 1.786 123.008 121.223 -0.003 0.000 1.952 633 L HA -0.165 4.176 4.340 0.002 0.000 0.231 633 L C 0.415 177.282 176.870 -0.003 0.000 1.088 633 L CA 1.387 56.225 54.840 -0.003 0.000 0.802 633 L CB -0.260 41.798 42.059 -0.002 0.000 0.903 633 L HN 0.575 nan 8.230 nan 0.000 0.439 634 D N 0.302 120.699 120.400 -0.004 0.000 2.313 634 D HA 0.320 4.961 4.640 0.002 0.000 0.239 634 D C -0.981 175.316 176.300 -0.005 0.000 1.142 634 D CA 0.184 54.181 54.000 -0.005 0.000 0.847 634 D CB 1.344 42.141 40.800 -0.005 0.000 1.082 634 D HN 0.132 nan 8.370 nan 0.000 0.480 635 D N 1.373 121.769 120.400 -0.005 0.000 2.764 635 D HA 0.307 4.948 4.640 0.002 0.000 0.227 635 D C -1.575 174.721 176.300 -0.006 0.000 1.347 635 D CA -0.433 53.564 54.000 -0.006 0.000 0.953 635 D CB 1.271 42.068 40.800 -0.005 0.000 1.476 635 D HN -0.063 nan 8.370 nan 0.000 0.585 636 V N 4.673 124.583 119.914 -0.007 0.000 2.531 636 V HA 0.538 4.659 4.120 0.002 0.000 0.301 636 V C -0.003 176.087 176.094 -0.007 0.000 1.034 636 V CA -0.673 61.623 62.300 -0.008 0.000 0.865 636 V CB 1.583 33.401 31.823 -0.009 0.000 0.995 636 V HN 0.486 nan 8.190 nan 0.000 0.424 637 I N 3.644 124.210 120.570 -0.007 0.000 2.377 637 I HA 0.720 4.891 4.170 0.002 0.000 0.293 637 I C 0.594 176.707 176.117 -0.007 0.000 0.987 637 I CA -0.569 60.727 61.300 -0.006 0.000 1.185 637 I CB 1.803 39.800 38.000 -0.005 0.000 1.341 637 I HN 0.659 nan 8.210 nan 0.000 0.455 638 A N 6.874 129.691 122.820 -0.006 0.000 2.363 638 A HA 0.704 5.025 4.320 0.002 0.000 0.270 638 A C 0.263 177.843 177.584 -0.006 0.000 1.121 638 A CA -0.171 51.862 52.037 -0.006 0.000 0.800 638 A CB 0.511 19.507 19.000 -0.006 0.000 1.052 638 A HN 0.824 nan 8.150 nan 0.000 0.493 639 L N 0.553 121.772 121.223 -0.006 0.000 2.879 639 L HA 0.541 4.882 4.340 0.002 0.000 0.209 639 L C 0.009 176.876 176.870 -0.005 0.000 1.461 639 L CA -0.622 54.215 54.840 -0.005 0.000 2.632 639 L CB -0.415 41.641 42.059 -0.005 0.000 2.474 639 L HN 0.693 nan 8.230 nan 0.000 0.919 640 D N 0.000 120.397 120.400 -0.005 0.000 6.856 640 D HA 0.000 4.641 4.640 0.002 0.000 0.175 640 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 640 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 640 D HN 0.000 nan 8.370 nan 0.000 0.683