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 2rcm_1_A DATA FIRST_RESID 52 DATA SEQUENCE LPIRNIPGNY GLPIVGPIKD RWDYFYDQGA EEFFKSRIRK YNSTVYRVNM DATA SEQUENCE PPGAFIAENP QVVALLDGKS FPVLFDVDKV EKKDLLTGTY MPSTELTGGY DATA SEQUENCE RILSYLDPSE PKHEKLKNLL FFLLKSSRNR IFPEFQATYS ELFDSLEKEL DATA SEQUENCE SLKGKADFGG SSDGTAFNFL ARAFYGTNPA DTKLKADAPG LITKWVLFNL DATA SEQUENCE HPLLSIGLPR VIEEPLIHTF SLPPALVKSD YQRLYEFFLE SAGEILVEAD DATA SEQUENCE KLGISREEAT HNLLFATCFN TWGGMKILFP NMVKRIGRAG HQVHNRLAEE DATA SEQUENCE IRSVIKSNGG ELTMGAIEKM ELTKSVVYEC LRFEPPVTAQ YGRAKKDLVI DATA SEQUENCE ESHDAAFKVK AGEMLYGYQP LATRDPKIFD RADEFVPERF VGEEGEKLLR DATA SEQUENCE HVLWSNGPET ETPTVGNKQC AGKDFVVLVA RLFVIEIFRR YDSFDIEVGT DATA SEQUENCE SPLGSSVNFS SLRKA 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 52 L HA 0.000 nan 4.340 nan 0.000 0.249 52 L C 0.000 176.823 176.870 -0.079 0.000 1.165 52 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 52 L CB 0.000 42.019 42.059 -0.066 0.000 0.961 53 P HA 0.270 nan 4.420 nan 0.000 0.271 53 P C -0.891 176.306 177.300 -0.172 0.000 1.216 53 P CA -0.345 62.693 63.100 -0.104 0.000 0.776 53 P CB 0.763 32.410 31.700 -0.088 0.000 0.881 54 I N 3.086 123.564 120.570 -0.153 0.000 2.416 54 I HA 0.226 4.388 4.170 -0.014 0.000 0.288 54 I C 1.230 177.221 176.117 -0.210 0.000 1.051 54 I CA -0.035 61.147 61.300 -0.198 0.000 1.375 54 I CB -0.192 37.740 38.000 -0.113 0.000 1.407 54 I HN 0.340 nan 8.210 nan 0.000 0.516 55 R N 4.169 124.458 120.500 -0.352 0.000 2.711 55 R HA 0.288 4.620 4.340 -0.014 0.000 0.284 55 R C 0.209 176.498 176.300 -0.019 0.000 0.968 55 R CA -0.865 55.111 56.100 -0.206 0.000 0.924 55 R CB 1.876 32.024 30.300 -0.254 0.000 1.162 55 R HN 0.609 nan 8.270 nan 0.000 0.465 56 N N 2.604 121.341 118.700 0.063 0.000 2.458 56 N HA -0.015 4.717 4.740 -0.014 0.000 0.258 56 N C -0.385 175.267 175.510 0.236 0.000 1.219 56 N CA 0.075 53.193 53.050 0.113 0.000 0.902 56 N CB 0.592 39.109 38.487 0.050 0.000 1.076 56 N HN 0.380 nan 8.380 nan 0.000 0.455 57 I N 5.611 126.310 120.570 0.215 0.000 2.505 57 I HA 0.077 4.239 4.170 -0.014 0.000 0.287 57 I C -1.538 174.544 176.117 -0.058 0.000 1.104 57 I CA -1.352 60.002 61.300 0.089 0.000 1.387 57 I CB 0.600 38.588 38.000 -0.020 0.000 1.404 57 I HN 0.439 nan 8.210 nan 0.000 0.528 58 P HA 0.371 nan 4.420 nan 0.000 0.277 58 P C 0.049 176.962 177.300 -0.645 0.000 1.271 58 P CA 0.124 63.029 63.100 -0.325 0.000 0.795 58 P CB 0.873 32.412 31.700 -0.268 0.000 1.101 59 G N 0.003 108.164 108.800 -1.065 0.000 2.662 59 G HA2 0.070 4.022 3.960 -0.014 0.000 0.686 59 G HA3 0.070 4.022 3.960 -0.014 0.000 0.686 59 G C -1.080 173.490 174.900 -0.550 0.000 1.271 59 G CA -0.257 44.217 45.100 -1.044 0.000 0.816 59 G HN 1.084 nan 8.290 nan 0.000 0.608 60 N N -2.092 116.347 118.700 -0.435 0.000 2.934 60 N HA 0.648 5.380 4.740 -0.014 0.000 0.253 60 N C -0.065 175.199 175.510 -0.411 0.000 1.466 60 N CA -1.025 51.752 53.050 -0.454 0.000 0.858 60 N CB 0.705 39.069 38.487 -0.204 0.000 1.459 60 N HN 0.508 nan 8.380 nan 0.000 0.532 61 Y N -0.307 119.988 120.300 -0.007 0.000 2.458 61 Y HA 0.432 4.974 4.550 -0.013 0.000 0.256 61 Y C 1.573 177.464 175.900 -0.014 0.000 1.159 61 Y CA 0.047 58.145 58.100 -0.003 0.000 1.261 61 Y CB 0.168 38.623 38.460 -0.009 0.000 1.119 61 Y HN 0.965 nan 8.280 nan 0.000 0.524 62 G N 1.223 110.068 108.800 0.074 0.000 2.641 62 G HA2 -0.313 3.639 3.960 -0.014 0.000 0.254 62 G HA3 -0.313 3.639 3.960 -0.014 0.000 0.254 62 G C -0.416 174.504 174.900 0.034 0.000 1.315 62 G CA -0.557 44.565 45.100 0.036 0.000 0.907 62 G HN 0.166 nan 8.290 nan 0.000 0.572 63 L N 1.835 123.061 121.223 0.005 0.000 2.452 63 L HA 0.331 4.663 4.340 -0.014 0.000 0.267 63 L C -1.493 175.367 176.870 -0.017 0.000 1.188 63 L CA -1.489 53.348 54.840 -0.006 0.000 0.821 63 L CB 0.726 42.775 42.059 -0.018 0.000 1.102 63 L HN 0.364 nan 8.230 nan 0.000 0.470 64 P HA 0.073 nan 4.420 nan 0.000 0.266 64 P C 0.661 177.924 177.300 -0.061 0.000 1.193 64 P CA 0.181 63.258 63.100 -0.037 0.000 0.770 64 P CB 0.452 32.134 31.700 -0.030 0.000 0.836 65 I N -0.265 120.252 120.570 -0.088 0.000 4.473 65 I HA -0.405 3.757 4.170 -0.014 0.000 0.062 65 I C 1.702 177.732 176.117 -0.145 0.000 0.603 65 I CA 1.660 62.886 61.300 -0.124 0.000 0.966 65 I CB -1.868 36.065 38.000 -0.113 0.000 0.870 65 I HN 0.219 nan 8.210 nan 0.000 0.168 66 V N 1.211 121.051 119.914 -0.124 0.000 2.453 66 V HA -0.094 4.017 4.120 -0.014 0.000 0.247 66 V C 2.335 178.333 176.094 -0.160 0.000 1.048 66 V CA 2.638 64.842 62.300 -0.160 0.000 1.049 66 V CB -0.502 31.249 31.823 -0.121 0.000 0.672 66 V HN 0.625 nan 8.190 nan 0.000 0.457 67 G N 0.574 109.318 108.800 -0.093 0.000 2.514 67 G HA2 -0.208 3.744 3.960 -0.014 0.000 0.217 67 G HA3 -0.208 3.744 3.960 -0.014 0.000 0.217 67 G C -0.204 174.655 174.900 -0.067 0.000 1.198 67 G CA 1.223 46.291 45.100 -0.053 0.000 0.780 67 G HN 0.541 nan 8.290 nan 0.000 0.565 68 P HA -0.019 nan 4.420 nan 0.000 0.217 68 P C 1.903 179.098 177.300 -0.176 0.000 1.150 68 P CA 0.634 63.674 63.100 -0.099 0.000 0.832 68 P CB 0.001 31.630 31.700 -0.119 0.000 0.787 69 I N -0.180 120.230 120.570 -0.267 0.000 2.252 69 I HA -0.177 3.985 4.170 -0.014 0.000 0.245 69 I C 2.249 177.974 176.117 -0.653 0.000 1.102 69 I CA 1.498 62.525 61.300 -0.456 0.000 1.385 69 I CB -1.359 36.322 38.000 -0.531 0.000 1.064 69 I HN -0.014 nan 8.210 nan 0.000 0.414 70 K N 1.604 121.713 120.400 -0.486 0.000 2.057 70 K HA -0.193 4.119 4.320 -0.014 0.000 0.207 70 K C 1.672 178.249 176.600 -0.037 0.000 1.049 70 K CA 1.662 57.772 56.287 -0.294 0.000 0.931 70 K CB -0.278 32.135 32.500 -0.145 0.000 0.714 70 K HN 0.168 nan 8.250 nan 0.000 0.440 71 D N -0.225 120.169 120.400 -0.010 0.000 2.144 71 D HA -0.131 4.501 4.640 -0.014 0.000 0.199 71 D C 1.960 178.266 176.300 0.009 0.000 0.984 71 D CA 0.854 54.941 54.000 0.144 0.000 0.834 71 D CB -0.076 40.833 40.800 0.180 0.000 0.955 71 D HN 0.260 nan 8.370 nan 0.000 0.465 72 R N -0.355 120.093 120.500 -0.087 0.000 2.075 72 R HA -0.134 4.198 4.340 -0.014 0.000 0.232 72 R C 2.106 178.527 176.300 0.202 0.000 1.126 72 R CA 1.092 57.135 56.100 -0.095 0.000 0.963 72 R CB -0.123 30.167 30.300 -0.018 0.000 0.858 72 R HN 0.154 nan 8.270 nan 0.000 0.435 73 W N 1.390 122.778 121.300 0.148 0.000 2.358 73 W HA -0.115 4.536 4.660 -0.015 0.000 0.303 73 W C 1.757 178.385 176.519 0.183 0.000 1.208 73 W CA 0.510 58.035 57.345 0.299 0.000 1.274 73 W CB -1.001 28.619 29.460 0.267 0.000 1.138 73 W HN 0.167 nan 8.180 nan 0.000 0.515 74 D N -1.213 119.388 120.400 0.335 0.000 2.104 74 D HA -0.222 4.409 4.640 -0.014 0.000 0.194 74 D C 1.909 178.238 176.300 0.048 0.000 0.994 74 D CA 1.490 55.633 54.000 0.238 0.000 0.830 74 D CB -0.908 40.097 40.800 0.342 0.000 0.959 74 D HN 0.189 nan 8.370 nan 0.000 0.452 75 Y N -0.123 119.918 120.300 -0.431 0.000 2.145 75 Y HA -0.216 4.326 4.550 -0.014 0.000 0.286 75 Y C 2.127 177.637 175.900 -0.650 0.000 1.145 75 Y CA 1.674 59.212 58.100 -0.937 0.000 1.148 75 Y CB -0.413 37.117 38.460 -1.551 0.000 0.981 75 Y HN -0.070 nan 8.280 nan 0.000 0.507 76 F N -2.612 117.165 119.950 -0.288 0.000 2.270 76 F HA -0.111 4.409 4.527 -0.013 0.000 0.295 76 F C 1.208 176.633 175.800 -0.625 0.000 1.087 76 F CA 0.737 58.383 58.000 -0.591 0.000 1.365 76 F CB -0.113 38.286 39.000 -1.001 0.000 1.056 76 F HN 0.039 nan 8.300 nan 0.000 0.506 77 Y N -1.442 118.984 120.300 0.211 0.000 2.678 77 Y HA 0.082 4.623 4.550 -0.014 0.000 0.274 77 Y C 1.741 177.679 175.900 0.064 0.000 1.114 77 Y CA -0.139 58.028 58.100 0.113 0.000 1.274 77 Y CB -0.559 37.937 38.460 0.060 0.000 1.438 77 Y HN -0.183 nan 8.280 nan 0.000 0.493 78 D N -0.420 120.117 120.400 0.229 0.000 2.305 78 D HA -0.001 4.631 4.640 -0.014 0.000 0.206 78 D C 1.303 177.659 176.300 0.093 0.000 0.974 78 D CA 0.903 54.995 54.000 0.154 0.000 0.871 78 D CB 0.378 41.284 40.800 0.178 0.000 0.947 78 D HN 0.485 nan 8.370 nan 0.000 0.516 79 Q N -0.489 119.351 119.800 0.067 0.000 2.527 79 Q HA 0.351 4.683 4.340 -0.014 0.000 0.252 79 Q C 0.636 176.614 176.000 -0.037 0.000 0.827 79 Q CA 0.376 56.195 55.803 0.027 0.000 0.979 79 Q CB 2.035 30.809 28.738 0.059 0.000 1.248 79 Q HN 0.137 nan 8.270 nan 0.000 0.578 80 G N 0.797 109.517 108.800 -0.133 0.000 2.712 80 G HA2 -0.129 3.823 3.960 -0.014 0.000 0.686 80 G HA3 -0.129 3.823 3.960 -0.014 0.000 0.686 80 G C 0.428 175.098 174.900 -0.384 0.000 1.321 80 G CA -0.237 44.713 45.100 -0.250 0.000 0.813 80 G HN 0.300 nan 8.290 nan 0.000 0.599 81 A N 0.115 122.570 122.820 -0.608 0.000 1.883 81 A HA -0.044 4.267 4.320 -0.014 0.000 0.217 81 A C 2.150 179.555 177.584 -0.299 0.000 1.186 81 A CA 2.530 54.129 52.037 -0.730 0.000 0.624 81 A CB -0.503 18.114 19.000 -0.637 0.000 0.822 81 A HN 1.118 nan 8.150 nan 0.000 0.444 82 E N -0.741 119.400 120.200 -0.100 0.000 2.031 82 E HA -0.265 4.077 4.350 -0.014 0.000 0.193 82 E C 2.036 178.684 176.600 0.079 0.000 0.994 82 E CA 1.532 57.977 56.400 0.074 0.000 0.800 82 E CB -0.120 29.671 29.700 0.152 0.000 0.752 82 E HN 0.596 nan 8.360 nan 0.000 0.447 83 E N -0.007 120.207 120.200 0.023 0.000 2.150 83 E HA -0.172 4.170 4.350 -0.014 0.000 0.193 83 E C 1.696 178.293 176.600 -0.005 0.000 0.985 83 E CA 0.842 57.253 56.400 0.019 0.000 0.814 83 E CB -0.483 29.222 29.700 0.008 0.000 0.752 83 E HN 0.340 nan 8.360 nan 0.000 0.466 84 F N -0.030 119.776 119.950 -0.240 0.000 2.065 84 F HA -0.226 4.293 4.527 -0.013 0.000 0.298 84 F C 1.580 177.212 175.800 -0.279 0.000 1.112 84 F CA 1.797 59.594 58.000 -0.339 0.000 1.212 84 F CB -0.463 38.189 39.000 -0.579 0.000 0.975 84 F HN 0.065 nan 8.300 nan 0.000 0.476 85 F N 0.746 120.731 119.950 0.058 0.000 2.128 85 F HA -0.051 4.468 4.527 -0.014 0.000 0.295 85 F C 2.370 178.207 175.800 0.062 0.000 1.100 85 F CA 1.454 59.498 58.000 0.072 0.000 1.260 85 F CB -1.058 38.023 39.000 0.135 0.000 1.009 85 F HN -0.136 nan 8.300 nan 0.000 0.476 86 K N 0.294 120.819 120.400 0.208 0.000 2.097 86 K HA -0.139 4.173 4.320 -0.014 0.000 0.206 86 K C 2.301 178.904 176.600 0.005 0.000 1.049 86 K CA 1.630 57.992 56.287 0.125 0.000 0.933 86 K CB -0.467 32.097 32.500 0.107 0.000 0.717 86 K HN 0.315 nan 8.250 nan 0.000 0.442 87 S N 1.200 116.855 115.700 -0.075 0.000 2.383 87 S HA -0.169 4.292 4.470 -0.014 0.000 0.229 87 S C 1.993 176.411 174.600 -0.305 0.000 1.030 87 S CA 0.990 59.092 58.200 -0.162 0.000 1.002 87 S CB -0.226 62.871 63.200 -0.171 0.000 0.829 87 S HN 0.254 nan 8.310 nan 0.000 0.467 88 R N 0.531 120.789 120.500 -0.403 0.000 2.119 88 R HA 0.312 4.644 4.340 -0.014 0.000 0.222 88 R C 2.333 178.268 176.300 -0.609 0.000 1.088 88 R CA 1.142 56.766 56.100 -0.792 0.000 0.984 88 R CB -0.480 29.219 30.300 -1.002 0.000 0.884 88 R HN 0.432 nan 8.270 nan 0.000 0.447 89 I N 0.801 121.313 120.570 -0.097 0.000 2.163 89 I HA -0.342 3.820 4.170 -0.014 0.000 0.243 89 I C 2.359 178.478 176.117 0.004 0.000 1.085 89 I CA 1.555 62.936 61.300 0.135 0.000 1.347 89 I CB -0.247 37.886 38.000 0.221 0.000 1.044 89 I HN 0.168 nan 8.210 nan 0.000 0.408 90 R N 0.600 121.061 120.500 -0.065 0.000 2.070 90 R HA -0.205 4.126 4.340 -0.014 0.000 0.233 90 R C 2.371 178.589 176.300 -0.136 0.000 1.137 90 R CA 1.437 57.493 56.100 -0.073 0.000 0.945 90 R CB -0.442 29.815 30.300 -0.071 0.000 0.845 90 R HN 0.323 nan 8.270 nan 0.000 0.430 91 K N 0.187 120.407 120.400 -0.300 0.000 2.032 91 K HA -0.172 4.140 4.320 -0.014 0.000 0.209 91 K C 1.571 178.031 176.600 -0.233 0.000 1.048 91 K CA 1.544 57.615 56.287 -0.361 0.000 0.927 91 K CB -0.027 32.081 32.500 -0.654 0.000 0.712 91 K HN 0.144 nan 8.250 nan 0.000 0.441 92 Y N 0.321 120.541 120.300 -0.134 0.000 2.511 92 Y HA 0.074 4.616 4.550 -0.014 0.000 0.279 92 Y C 0.590 176.491 175.900 0.002 0.000 1.157 92 Y CA 0.049 58.097 58.100 -0.086 0.000 1.300 92 Y CB -0.522 37.852 38.460 -0.143 0.000 1.052 92 Y HN 0.230 nan 8.280 nan 0.000 0.529 93 N N 0.533 119.311 118.700 0.131 0.000 2.725 93 N HA -0.219 4.512 4.740 -0.014 0.000 0.251 93 N C -0.797 174.824 175.510 0.185 0.000 1.031 93 N CA 0.920 54.044 53.050 0.124 0.000 0.720 93 N CB -1.050 37.496 38.487 0.098 0.000 0.930 93 N HN 0.212 nan 8.380 nan 0.000 0.543 94 S N -1.889 113.952 115.700 0.236 0.000 2.535 94 S HA 0.509 4.971 4.470 -0.014 0.000 0.272 94 S C 0.792 175.568 174.600 0.292 0.000 1.149 94 S CA 0.083 58.445 58.200 0.270 0.000 0.888 94 S CB 0.849 64.214 63.200 0.276 0.000 1.110 94 S HN 0.385 nan 8.310 nan 0.000 0.463 95 T N 0.391 115.063 114.554 0.196 0.000 3.107 95 T HA 0.325 4.667 4.350 -0.014 0.000 0.249 95 T C 0.162 174.810 174.700 -0.088 0.000 1.096 95 T CA 0.017 62.189 62.100 0.119 0.000 1.012 95 T CB -0.175 68.767 68.868 0.124 0.000 0.977 95 T HN 0.338 nan 8.240 nan 0.000 0.527 96 V N 2.754 122.545 119.914 -0.204 0.000 2.444 96 V HA 0.694 4.806 4.120 -0.014 0.000 0.294 96 V C -1.007 174.844 176.094 -0.405 0.000 1.022 96 V CA -1.154 60.833 62.300 -0.521 0.000 0.850 96 V CB 0.796 31.995 31.823 -1.039 0.000 0.992 96 V HN 0.609 nan 8.190 nan 0.000 0.426 97 Y N 2.362 122.519 120.300 -0.238 0.000 2.713 97 Y HA 0.721 5.263 4.550 -0.014 0.000 0.335 97 Y C -0.674 175.129 175.900 -0.162 0.000 1.222 97 Y CA -1.823 56.136 58.100 -0.235 0.000 1.061 97 Y CB 1.135 39.504 38.460 -0.152 0.000 1.314 97 Y HN 0.428 nan 8.280 nan 0.000 0.453 98 R N 1.375 121.880 120.500 0.007 0.000 2.357 98 R HA 0.725 5.057 4.340 -0.014 0.000 0.296 98 R C -1.297 175.041 176.300 0.064 0.000 1.052 98 R CA -0.933 55.127 56.100 -0.068 0.000 0.988 98 R CB 1.806 31.815 30.300 -0.485 0.000 1.025 98 R HN 0.654 nan 8.270 nan 0.000 0.469 99 V N 2.624 122.707 119.914 0.280 0.000 3.120 99 V HA 0.229 4.341 4.120 -0.014 0.000 0.303 99 V C -1.310 175.060 176.094 0.460 0.000 1.238 99 V CA -0.930 61.580 62.300 0.350 0.000 1.008 99 V CB 2.769 34.863 31.823 0.453 0.000 1.064 99 V HN 0.845 nan 8.190 nan 0.000 0.434 100 N N 5.105 124.036 118.700 0.386 0.000 2.514 100 N HA 0.556 5.288 4.740 -0.014 0.000 0.277 100 N C -0.653 174.913 175.510 0.094 0.000 1.126 100 N CA -0.387 52.787 53.050 0.206 0.000 0.978 100 N CB 0.709 39.272 38.487 0.128 0.000 1.106 100 N HN 0.502 nan 8.380 nan 0.000 0.461 101 M N 2.065 121.632 119.600 -0.054 0.000 2.528 101 M HA 0.479 4.951 4.480 -0.014 0.000 0.321 101 M C -2.355 173.759 176.300 -0.310 0.000 1.153 101 M CA -2.548 52.600 55.300 -0.253 0.000 0.951 101 M CB 1.195 33.669 32.600 -0.210 0.000 1.705 101 M HN 0.279 nan 8.290 nan 0.000 0.451 102 P HA 0.219 nan 4.420 nan 0.000 0.272 102 P C -2.082 175.102 177.300 -0.194 0.000 1.240 102 P CA -0.676 62.198 63.100 -0.376 0.000 0.791 102 P CB -0.055 31.311 31.700 -0.556 0.000 0.978 103 P HA 0.048 nan 4.420 nan 0.000 0.252 103 P C 0.888 178.099 177.300 -0.148 0.000 1.218 103 P CA 0.730 63.737 63.100 -0.155 0.000 0.807 103 P CB 0.006 31.565 31.700 -0.234 0.000 1.072 104 G N 1.256 109.970 108.800 -0.145 0.000 2.614 104 G HA2 -0.168 3.784 3.960 -0.014 0.000 0.303 104 G HA3 -0.168 3.784 3.960 -0.014 0.000 0.303 104 G C 0.775 175.559 174.900 -0.193 0.000 1.270 104 G CA 1.336 46.342 45.100 -0.156 0.000 0.988 104 G HN 0.630 nan 8.290 nan 0.000 0.551 105 A N -2.860 119.796 122.820 -0.275 0.000 5.483 105 A HA -0.094 4.217 4.320 -0.014 0.000 0.309 105 A C 1.104 178.380 177.584 -0.514 0.000 1.898 105 A CA 3.031 54.789 52.037 -0.465 0.000 0.716 105 A CB -1.326 17.456 19.000 -0.362 0.000 1.309 105 A HN 1.917 nan 8.150 nan 0.000 0.380 106 F N -0.037 119.739 119.950 -0.290 0.000 2.693 106 F HA 0.400 4.923 4.527 -0.007 0.000 0.303 106 F C 1.761 177.469 175.800 -0.154 0.000 1.097 106 F CA 0.612 58.453 58.000 -0.265 0.000 1.330 106 F CB 0.039 38.749 39.000 -0.483 0.000 1.067 106 F HN 0.342 nan 8.300 nan 0.000 0.565 107 I N -0.755 119.800 120.570 -0.024 0.000 2.729 107 I HA 0.151 4.313 4.170 -0.014 0.000 0.256 107 I C 1.216 177.328 176.117 -0.008 0.000 1.115 107 I CA 0.197 61.474 61.300 -0.038 0.000 1.446 107 I CB -0.102 37.783 38.000 -0.192 0.000 1.176 107 I HN -0.055 nan 8.210 nan 0.000 0.446 108 A N 0.648 123.444 122.820 -0.039 0.000 2.317 108 A HA 0.240 4.552 4.320 -0.014 0.000 0.327 108 A C 0.987 178.558 177.584 -0.021 0.000 1.178 108 A CA -0.439 51.602 52.037 0.008 0.000 0.817 108 A CB 0.987 19.986 19.000 -0.001 0.000 1.189 108 A HN 0.317 nan 8.150 nan 0.000 0.489 109 E N 1.530 121.726 120.200 -0.006 0.000 2.106 109 E HA -0.153 4.189 4.350 -0.014 0.000 0.192 109 E C -0.113 176.455 176.600 -0.052 0.000 0.984 109 E CA 0.903 57.290 56.400 -0.021 0.000 0.806 109 E CB 0.087 29.781 29.700 -0.011 0.000 0.750 109 E HN 0.610 nan 8.360 nan 0.000 0.458 110 N N -0.431 118.233 118.700 -0.060 0.000 2.533 110 N HA 0.134 4.866 4.740 -0.014 0.000 0.289 110 N C -2.403 173.048 175.510 -0.099 0.000 1.103 110 N CA -1.683 51.311 53.050 -0.093 0.000 0.877 110 N CB 2.025 40.459 38.487 -0.089 0.000 1.419 110 N HN -0.124 nan 8.380 nan 0.000 0.517 111 P HA 0.062 nan 4.420 nan 0.000 0.255 111 P C -0.510 176.716 177.300 -0.123 0.000 1.248 111 P CA 0.351 63.384 63.100 -0.110 0.000 0.807 111 P CB 0.553 32.181 31.700 -0.119 0.000 1.150 112 Q N 1.001 120.651 119.800 -0.249 0.000 2.288 112 Q HA 0.378 4.709 4.340 -0.014 0.000 0.258 112 Q C 0.200 176.130 176.000 -0.116 0.000 0.957 112 Q CA -0.334 55.198 55.803 -0.452 0.000 0.919 112 Q CB 1.741 29.834 28.738 -1.075 0.000 1.185 112 Q HN 0.029 nan 8.270 nan 0.000 0.408 113 V N -0.698 119.292 119.914 0.127 0.000 3.141 113 V HA 0.679 4.790 4.120 -0.014 0.000 0.312 113 V C -0.593 175.639 176.094 0.230 0.000 1.157 113 V CA -1.016 61.387 62.300 0.171 0.000 1.041 113 V CB 2.070 33.992 31.823 0.166 0.000 1.071 113 V HN 0.412 nan 8.190 nan 0.000 0.441 114 V N 2.098 122.088 119.914 0.127 0.000 2.347 114 V HA 0.775 4.886 4.120 -0.014 0.000 0.280 114 V C 0.704 176.782 176.094 -0.025 0.000 1.021 114 V CA 0.147 62.466 62.300 0.032 0.000 0.847 114 V CB 0.930 32.744 31.823 -0.016 0.000 0.990 114 V HN 1.346 nan 8.190 nan 0.000 0.444 115 A N 6.658 129.414 122.820 -0.107 0.000 2.331 115 A HA 0.802 5.113 4.320 -0.014 0.000 0.283 115 A C -0.506 176.887 177.584 -0.318 0.000 1.142 115 A CA -0.386 51.563 52.037 -0.146 0.000 0.812 115 A CB 0.335 19.195 19.000 -0.234 0.000 1.074 115 A HN 0.823 nan 8.150 nan 0.000 0.497 116 L N 3.451 124.507 121.223 -0.278 0.000 2.316 116 L HA 0.384 4.716 4.340 -0.014 0.000 0.280 116 L C -0.463 176.329 176.870 -0.130 0.000 1.006 116 L CA -0.027 54.673 54.840 -0.234 0.000 0.836 116 L CB 0.996 42.900 42.059 -0.260 0.000 1.221 116 L HN 0.688 nan 8.230 nan 0.000 0.418 117 L N 2.961 124.125 121.223 -0.099 0.000 3.288 117 L HA 0.303 4.634 4.340 -0.014 0.000 0.293 117 L C -0.754 176.142 176.870 0.043 0.000 1.294 117 L CA -0.246 54.577 54.840 -0.028 0.000 1.006 117 L CB 0.217 42.246 42.059 -0.050 0.000 1.407 117 L HN 0.652 nan 8.230 nan 0.000 0.592 118 D N -2.749 117.684 120.400 0.054 0.000 2.570 118 D HA 0.378 5.010 4.640 -0.014 0.000 0.244 118 D C 0.853 177.189 176.300 0.059 0.000 1.178 118 D CA -0.537 53.518 54.000 0.091 0.000 0.881 118 D CB 1.397 42.284 40.800 0.145 0.000 1.453 118 D HN -0.084 nan 8.370 nan 0.000 0.447 119 G N -0.512 108.337 108.800 0.081 0.000 2.848 119 G HA2 -0.121 3.831 3.960 -0.014 0.000 0.208 119 G HA3 -0.121 3.831 3.960 -0.014 0.000 0.208 119 G C 1.005 175.919 174.900 0.024 0.000 1.152 119 G CA 0.272 45.404 45.100 0.053 0.000 0.789 119 G HN 0.451 nan 8.290 nan 0.000 0.531 120 K N 0.717 121.040 120.400 -0.128 0.000 2.168 120 K HA -0.005 4.307 4.320 -0.014 0.000 0.201 120 K C 2.759 179.300 176.600 -0.099 0.000 1.049 120 K CA 1.139 57.321 56.287 -0.175 0.000 0.974 120 K CB 0.054 32.276 32.500 -0.463 0.000 0.792 120 K HN 0.316 nan 8.250 nan 0.000 0.463 121 S N 0.120 115.764 115.700 -0.095 0.000 2.377 121 S HA -0.117 4.344 4.470 -0.014 0.000 0.223 121 S C 1.909 176.455 174.600 -0.090 0.000 1.030 121 S CA 0.426 58.583 58.200 -0.071 0.000 0.970 121 S CB -0.729 62.432 63.200 -0.064 0.000 0.830 121 S HN 0.356 nan 8.310 nan 0.000 0.473 122 F N 4.054 123.872 119.950 -0.219 0.000 2.115 122 F HA -0.017 4.502 4.527 -0.014 0.000 0.300 122 F C -1.178 174.316 175.800 -0.510 0.000 1.092 122 F CA 1.415 59.227 58.000 -0.313 0.000 1.245 122 F CB -1.143 37.708 39.000 -0.249 0.000 0.995 122 F HN 0.241 nan 8.300 nan 0.000 0.481 123 P HA -0.132 nan 4.420 nan 0.000 0.226 123 P C 1.709 178.710 177.300 -0.498 0.000 1.146 123 P CA 1.060 63.817 63.100 -0.571 0.000 0.773 123 P CB -0.135 31.534 31.700 -0.051 0.000 0.772 124 V N -0.589 119.120 119.914 -0.342 0.000 2.568 124 V HA -0.233 3.879 4.120 -0.014 0.000 0.253 124 V C 2.205 178.120 176.094 -0.298 0.000 1.072 124 V CA 1.521 63.677 62.300 -0.240 0.000 1.084 124 V CB -1.185 30.529 31.823 -0.181 0.000 0.676 124 V HN 0.176 nan 8.190 nan 0.000 0.469 125 L N -1.176 119.726 121.223 -0.535 0.000 2.353 125 L HA -0.103 4.229 4.340 -0.014 0.000 0.220 125 L C 2.080 178.839 176.870 -0.185 0.000 1.133 125 L CA 1.080 55.639 54.840 -0.469 0.000 0.798 125 L CB -0.429 41.155 42.059 -0.792 0.000 0.922 125 L HN 0.312 nan 8.230 nan 0.000 0.445 126 F N -1.544 118.359 119.950 -0.078 0.000 2.698 126 F HA 0.096 4.615 4.527 -0.014 0.000 0.295 126 F C 1.165 176.948 175.800 -0.029 0.000 1.124 126 F CA -0.694 57.286 58.000 -0.033 0.000 1.426 126 F CB -0.423 38.576 39.000 -0.002 0.000 1.120 126 F HN -0.074 nan 8.300 nan 0.000 0.583 127 D N 0.948 121.412 120.400 0.105 0.000 2.393 127 D HA 0.100 4.732 4.640 -0.014 0.000 0.232 127 D C 1.161 177.478 176.300 0.029 0.000 1.192 127 D CA 0.235 54.272 54.000 0.062 0.000 0.882 127 D CB 1.350 42.164 40.800 0.023 0.000 1.038 127 D HN -0.066 nan 8.370 nan 0.000 0.499 128 V N 3.579 123.512 119.914 0.031 0.000 3.141 128 V HA -0.133 3.978 4.120 -0.014 0.000 0.265 128 V C 1.313 177.406 176.094 -0.002 0.000 1.126 128 V CA 1.140 63.444 62.300 0.007 0.000 1.141 128 V CB -0.137 31.685 31.823 -0.002 0.000 0.743 128 V HN 0.490 nan 8.190 nan 0.000 0.492 129 D N -0.309 120.093 120.400 0.004 0.000 2.347 129 D HA -0.021 4.611 4.640 -0.014 0.000 0.213 129 D C 2.021 178.318 176.300 -0.005 0.000 0.985 129 D CA 0.707 54.707 54.000 -0.000 0.000 0.879 129 D CB 0.218 41.021 40.800 0.004 0.000 0.919 129 D HN 0.439 nan 8.370 nan 0.000 0.526 130 K N -0.128 120.267 120.400 -0.008 0.000 2.329 130 K HA 0.118 4.430 4.320 -0.014 0.000 0.198 130 K C 0.640 177.227 176.600 -0.021 0.000 1.085 130 K CA 0.201 56.479 56.287 -0.016 0.000 0.961 130 K CB 1.454 33.939 32.500 -0.024 0.000 0.971 130 K HN -0.008 nan 8.250 nan 0.000 0.502 131 V N -0.360 119.541 119.914 -0.022 0.000 2.680 131 V HA 0.410 4.522 4.120 -0.014 0.000 0.309 131 V C -0.755 175.331 176.094 -0.015 0.000 1.052 131 V CA -1.062 61.225 62.300 -0.022 0.000 0.908 131 V CB 1.950 33.751 31.823 -0.036 0.000 1.001 131 V HN 0.079 nan 8.190 nan 0.000 0.431 132 E N 2.649 122.843 120.200 -0.011 0.000 2.301 132 E HA 0.373 4.715 4.350 -0.014 0.000 0.275 132 E C -0.490 176.108 176.600 -0.004 0.000 1.030 132 E CA -0.699 55.694 56.400 -0.012 0.000 0.852 132 E CB 0.958 30.652 29.700 -0.009 0.000 1.060 132 E HN 0.659 nan 8.360 nan 0.000 0.401 133 K N 4.028 124.420 120.400 -0.013 0.000 3.167 133 K HA 0.166 4.477 4.320 -0.014 0.000 0.208 133 K C -0.760 175.841 176.600 0.001 0.000 1.159 133 K CA -0.209 56.078 56.287 -0.000 0.000 1.018 133 K CB 0.500 32.995 32.500 -0.009 0.000 0.927 133 K HN 0.319 nan 8.250 nan 0.000 0.476 134 K N 1.582 121.986 120.400 0.006 0.000 2.265 134 K HA 0.102 4.414 4.320 -0.014 0.000 0.267 134 K C -0.741 175.878 176.600 0.031 0.000 0.994 134 K CA -0.088 56.208 56.287 0.015 0.000 0.860 134 K CB 0.663 33.162 32.500 -0.001 0.000 1.099 134 K HN 0.123 nan 8.250 nan 0.000 0.448 135 D N 2.836 123.286 120.400 0.084 0.000 2.870 135 D HA -0.157 4.474 4.640 -0.014 0.000 0.228 135 D C 0.006 176.348 176.300 0.069 0.000 1.147 135 D CA 1.300 55.355 54.000 0.091 0.000 0.757 135 D CB -0.935 39.845 40.800 -0.033 0.000 1.091 135 D HN 0.500 nan 8.370 nan 0.000 0.429 136 L N -3.492 117.777 121.223 0.077 0.000 3.358 136 L HA 0.387 4.719 4.340 -0.014 0.000 0.301 136 L C 1.389 178.249 176.870 -0.017 0.000 1.276 136 L CA -0.391 54.432 54.840 -0.029 0.000 1.028 136 L CB -0.461 41.581 42.059 -0.029 0.000 1.421 136 L HN -0.006 nan 8.230 nan 0.000 0.604 137 L N 1.358 122.577 121.223 -0.007 0.000 2.043 137 L HA -0.136 4.196 4.340 -0.014 0.000 0.212 137 L C 2.140 179.034 176.870 0.039 0.000 1.075 137 L CA 2.773 57.576 54.840 -0.061 0.000 0.752 137 L CB -0.449 41.351 42.059 -0.431 0.000 0.891 137 L HN 0.698 nan 8.230 nan 0.000 0.432 138 T N -3.747 110.778 114.554 -0.047 0.000 3.105 138 T HA 0.609 4.951 4.350 -0.014 0.000 0.253 138 T C 0.913 175.431 174.700 -0.304 0.000 1.047 138 T CA 0.179 62.219 62.100 -0.100 0.000 0.944 138 T CB 0.035 68.736 68.868 -0.278 0.000 1.016 138 T HN 0.763 nan 8.240 nan 0.000 0.544 139 G N 2.124 110.580 108.800 -0.574 0.000 2.601 139 G HA2 -0.239 3.713 3.960 -0.014 0.000 0.224 139 G HA3 -0.239 3.713 3.960 -0.014 0.000 0.224 139 G C 0.793 175.256 174.900 -0.729 0.000 1.171 139 G CA 0.407 44.673 45.100 -1.389 0.000 1.009 139 G HN 0.906 nan 8.290 nan 0.000 0.589 140 T N -0.757 113.539 114.554 -0.429 0.000 3.169 140 T HA 0.499 4.841 4.350 -0.014 0.000 0.250 140 T C 0.523 175.228 174.700 0.008 0.000 1.111 140 T CA 1.534 63.547 62.100 -0.146 0.000 1.010 140 T CB -0.442 68.393 68.868 -0.055 0.000 0.984 140 T HN 1.669 nan 8.240 nan 0.000 0.537 141 Y N -0.770 119.445 120.300 -0.142 0.000 2.609 141 Y HA 0.779 5.320 4.550 -0.014 0.000 0.342 141 Y C -0.917 174.944 175.900 -0.066 0.000 1.058 141 Y CA -2.213 55.835 58.100 -0.086 0.000 1.055 141 Y CB 1.776 40.196 38.460 -0.067 0.000 1.292 141 Y HN 0.027 nan 8.280 nan 0.000 0.476 142 M N 3.655 123.113 119.600 -0.237 0.000 2.326 142 M HA 0.583 5.055 4.480 -0.014 0.000 0.306 142 M C -2.982 173.225 176.300 -0.156 0.000 1.054 142 M CA -1.954 53.128 55.300 -0.363 0.000 0.922 142 M CB 2.206 34.620 32.600 -0.309 0.000 1.632 142 M HN 0.566 nan 8.290 nan 0.000 0.436 143 P HA 0.046 nan 4.420 nan 0.000 0.267 143 P C -0.894 176.378 177.300 -0.046 0.000 1.200 143 P CA -0.026 63.108 63.100 0.057 0.000 0.772 143 P CB 0.679 32.430 31.700 0.086 0.000 0.855 144 S N 0.926 116.645 115.700 0.032 0.000 2.558 144 S HA -0.003 4.459 4.470 -0.014 0.000 0.291 144 S C 1.515 176.079 174.600 -0.059 0.000 1.306 144 S CA 0.407 58.599 58.200 -0.012 0.000 1.056 144 S CB -0.227 62.996 63.200 0.039 0.000 0.836 144 S HN 0.641 nan 8.310 nan 0.000 0.504 145 T N 1.633 116.122 114.554 -0.108 0.000 3.098 145 T HA 0.009 4.350 4.350 -0.014 0.000 0.266 145 T C 1.193 175.830 174.700 -0.105 0.000 1.145 145 T CA 1.060 63.086 62.100 -0.123 0.000 1.092 145 T CB -0.377 68.398 68.868 -0.154 0.000 0.908 145 T HN 0.790 nan 8.240 nan 0.000 0.526 146 E N 0.776 120.931 120.200 -0.075 0.000 2.265 146 E HA 0.001 4.342 4.350 -0.014 0.000 0.196 146 E C 1.716 178.261 176.600 -0.091 0.000 0.996 146 E CA 0.726 57.080 56.400 -0.078 0.000 0.832 146 E CB -0.289 29.393 29.700 -0.030 0.000 0.756 146 E HN 0.567 nan 8.360 nan 0.000 0.491 147 L N 0.179 121.393 121.223 -0.015 0.000 2.492 147 L HA -0.013 4.319 4.340 -0.014 0.000 0.223 147 L C 1.381 178.256 176.870 0.007 0.000 1.132 147 L CA 0.844 55.734 54.840 0.082 0.000 0.850 147 L CB 0.136 42.334 42.059 0.231 0.000 0.966 147 L HN 0.113 nan 8.230 nan 0.000 0.454 148 T N -4.380 110.131 114.554 -0.072 0.000 3.533 148 T HA 0.409 4.751 4.350 -0.014 0.000 0.275 148 T C 0.991 175.572 174.700 -0.198 0.000 1.000 148 T CA 0.075 62.194 62.100 0.032 0.000 1.015 148 T CB 0.670 69.674 68.868 0.228 0.000 1.153 148 T HN 0.260 nan 8.240 nan 0.000 0.504 149 G N 0.591 109.148 108.800 -0.406 0.000 2.166 149 G HA2 0.065 4.016 3.960 -0.014 0.000 0.260 149 G HA3 0.065 4.016 3.960 -0.014 0.000 0.260 149 G C 1.199 175.889 174.900 -0.349 0.000 0.986 149 G CA 0.525 45.304 45.100 -0.534 0.000 0.683 149 G HN 2.038 nan 8.290 nan 0.000 0.527 150 G N -2.633 106.001 108.800 -0.277 0.000 2.176 150 G HA2 -0.241 3.710 3.960 -0.014 0.000 0.253 150 G HA3 -0.241 3.710 3.960 -0.014 0.000 0.253 150 G C 0.237 174.896 174.900 -0.401 0.000 0.979 150 G CA 0.747 45.658 45.100 -0.315 0.000 0.641 150 G HN 1.258 nan 8.290 nan 0.000 0.530 151 Y N 0.304 120.486 120.300 -0.196 0.000 2.387 151 Y HA 0.643 5.185 4.550 -0.013 0.000 0.330 151 Y C 1.241 177.066 175.900 -0.126 0.000 1.133 151 Y CA -0.838 57.184 58.100 -0.129 0.000 1.152 151 Y CB 0.956 39.357 38.460 -0.098 0.000 1.215 151 Y HN 0.045 nan 8.280 nan 0.000 0.466 152 R N 3.077 123.608 120.500 0.052 0.000 2.242 152 R HA 0.251 4.583 4.340 -0.014 0.000 0.334 152 R C -0.666 175.669 176.300 0.058 0.000 1.071 152 R CA -0.418 55.674 56.100 -0.013 0.000 0.922 152 R CB 0.145 30.425 30.300 -0.033 0.000 1.023 152 R HN 0.438 nan 8.270 nan 0.000 0.458 153 I N 3.344 123.933 120.570 0.032 0.000 2.823 153 I HA -0.119 4.043 4.170 -0.014 0.000 0.290 153 I C 1.833 177.903 176.117 -0.077 0.000 1.091 153 I CA -0.190 61.065 61.300 -0.076 0.000 1.365 153 I CB 0.441 38.191 38.000 -0.416 0.000 1.427 153 I HN 0.571 nan 8.210 nan 0.000 0.583 154 L N 4.017 125.172 121.223 -0.113 0.000 2.010 154 L HA -0.273 4.059 4.340 -0.014 0.000 0.219 154 L C 2.335 179.162 176.870 -0.073 0.000 1.077 154 L CA 2.059 56.854 54.840 -0.074 0.000 0.773 154 L CB -0.785 41.212 42.059 -0.105 0.000 0.892 154 L HN 0.715 nan 8.230 nan 0.000 0.436 155 S N -1.753 113.813 115.700 -0.224 0.000 2.465 155 S HA -0.162 4.300 4.470 -0.014 0.000 0.241 155 S C 1.429 175.826 174.600 -0.338 0.000 1.000 155 S CA 1.264 59.303 58.200 -0.268 0.000 0.964 155 S CB -0.459 62.520 63.200 -0.369 0.000 0.763 155 S HN 0.617 nan 8.310 nan 0.000 0.512 156 Y N 0.678 120.899 120.300 -0.132 0.000 2.457 156 Y HA 0.369 4.911 4.550 -0.013 0.000 0.263 156 Y C 0.513 176.378 175.900 -0.057 0.000 1.164 156 Y CA -0.265 57.772 58.100 -0.106 0.000 1.274 156 Y CB -0.043 38.324 38.460 -0.155 0.000 1.097 156 Y HN 0.105 nan 8.280 nan 0.000 0.523 157 L N 0.668 121.950 121.223 0.097 0.000 2.312 157 L HA 0.235 4.567 4.340 -0.014 0.000 0.281 157 L C -0.157 176.714 176.870 0.002 0.000 1.070 157 L CA -0.599 54.288 54.840 0.078 0.000 0.805 157 L CB 0.876 43.010 42.059 0.125 0.000 1.174 157 L HN 0.013 nan 8.230 nan 0.000 0.434 158 D N 3.339 123.710 120.400 -0.048 0.000 2.341 158 D HA 0.136 4.768 4.640 -0.014 0.000 0.245 158 D C -1.688 174.439 176.300 -0.288 0.000 1.106 158 D CA -1.300 52.617 54.000 -0.138 0.000 0.905 158 D CB 1.438 42.193 40.800 -0.075 0.000 1.202 158 D HN 0.230 nan 8.370 nan 0.000 0.426 159 P HA -0.130 nan 4.420 nan 0.000 0.223 159 P C 0.858 178.070 177.300 -0.147 0.000 1.144 159 P CA 0.926 63.715 63.100 -0.518 0.000 0.783 159 P CB 0.007 31.491 31.700 -0.360 0.000 0.771 160 S N -1.667 113.975 115.700 -0.097 0.000 2.515 160 S HA -0.065 4.397 4.470 -0.014 0.000 0.231 160 S C 0.698 175.294 174.600 -0.008 0.000 0.987 160 S CA 0.306 58.486 58.200 -0.034 0.000 0.936 160 S CB -0.840 62.343 63.200 -0.029 0.000 0.766 160 S HN 0.222 nan 8.310 nan 0.000 0.528 161 E N 2.377 122.574 120.200 -0.004 0.000 2.194 161 E HA 0.192 4.534 4.350 -0.014 0.000 0.284 161 E C -1.942 174.697 176.600 0.065 0.000 1.035 161 E CA -2.271 54.148 56.400 0.030 0.000 0.836 161 E CB 0.986 30.708 29.700 0.037 0.000 1.070 161 E HN 0.187 nan 8.360 nan 0.000 0.401 162 P HA -0.189 nan 4.420 nan 0.000 0.218 162 P C 0.830 178.163 177.300 0.054 0.000 1.148 162 P CA 1.248 64.379 63.100 0.051 0.000 0.822 162 P CB 0.255 31.975 31.700 0.033 0.000 0.784 163 K N -1.588 118.843 120.400 0.052 0.000 2.362 163 K HA -0.177 4.135 4.320 -0.014 0.000 0.200 163 K C 2.157 178.777 176.600 0.032 0.000 1.046 163 K CA 0.602 56.909 56.287 0.035 0.000 0.952 163 K CB -0.497 32.025 32.500 0.036 0.000 0.753 163 K HN 0.344 nan 8.250 nan 0.000 0.466 164 H N 1.427 120.487 119.070 -0.018 0.000 2.319 164 H HA -0.176 4.372 4.556 -0.014 0.000 0.299 164 H C 1.910 177.211 175.328 -0.046 0.000 1.092 164 H CA 1.925 57.954 56.048 -0.033 0.000 1.302 164 H CB 0.307 30.057 29.762 -0.021 0.000 1.373 164 H HN 0.325 nan 8.280 nan 0.000 0.497 165 E N 0.588 120.799 120.200 0.019 0.000 2.051 165 E HA -0.159 4.183 4.350 -0.014 0.000 0.192 165 E C 2.333 178.877 176.600 -0.093 0.000 0.991 165 E CA 1.059 57.441 56.400 -0.029 0.000 0.799 165 E CB 0.112 29.847 29.700 0.058 0.000 0.748 165 E HN 0.450 nan 8.360 nan 0.000 0.449 166 K N 0.174 120.537 120.400 -0.061 0.000 2.009 166 K HA -0.149 4.163 4.320 -0.014 0.000 0.210 166 K C 2.342 178.874 176.600 -0.114 0.000 1.049 166 K CA 1.473 57.721 56.287 -0.066 0.000 0.929 166 K CB -0.196 32.279 32.500 -0.041 0.000 0.714 166 K HN 0.205 nan 8.250 nan 0.000 0.440 167 L N 0.970 122.107 121.223 -0.143 0.000 2.093 167 L HA -0.153 4.179 4.340 -0.014 0.000 0.208 167 L C 2.578 179.291 176.870 -0.262 0.000 1.085 167 L CA 1.143 55.883 54.840 -0.168 0.000 0.755 167 L CB -0.252 41.722 42.059 -0.141 0.000 0.904 167 L HN 0.146 nan 8.230 nan 0.000 0.435 168 K N 0.451 120.610 120.400 -0.401 0.000 2.097 168 K HA -0.153 4.159 4.320 -0.014 0.000 0.205 168 K C 1.803 177.975 176.600 -0.713 0.000 1.050 168 K CA 1.494 57.402 56.287 -0.631 0.000 0.938 168 K CB -0.018 32.019 32.500 -0.772 0.000 0.718 168 K HN 0.336 nan 8.250 nan 0.000 0.442 169 N N 0.430 118.923 118.700 -0.344 0.000 2.149 169 N HA -0.190 4.541 4.740 -0.014 0.000 0.188 169 N C 1.660 177.161 175.510 -0.016 0.000 1.019 169 N CA 0.832 53.845 53.050 -0.062 0.000 0.857 169 N CB -0.054 38.449 38.487 0.027 0.000 0.997 169 N HN 0.063 nan 8.380 nan 0.000 0.426 170 L N 1.212 122.383 121.223 -0.086 0.000 2.042 170 L HA -0.108 4.224 4.340 -0.014 0.000 0.210 170 L C 1.731 178.605 176.870 0.007 0.000 1.076 170 L CA 1.500 56.324 54.840 -0.028 0.000 0.749 170 L CB -0.414 41.605 42.059 -0.066 0.000 0.893 170 L HN 0.218 nan 8.230 nan 0.000 0.432 171 L N -2.075 119.073 121.223 -0.125 0.000 2.109 171 L HA -0.172 4.160 4.340 -0.014 0.000 0.207 171 L C 2.454 179.309 176.870 -0.025 0.000 1.086 171 L CA 0.677 55.435 54.840 -0.137 0.000 0.760 171 L CB -0.673 41.261 42.059 -0.208 0.000 0.910 171 L HN 0.184 nan 8.230 nan 0.000 0.437 172 F N -0.133 119.810 119.950 -0.013 0.000 2.120 172 F HA -0.281 4.239 4.527 -0.013 0.000 0.300 172 F C 2.420 178.226 175.800 0.010 0.000 1.095 172 F CA 1.189 59.190 58.000 0.001 0.000 1.249 172 F CB -1.164 37.852 39.000 0.026 0.000 0.995 172 F HN 0.007 nan 8.300 nan 0.000 0.480 173 F N 0.236 120.252 119.950 0.110 0.000 2.146 173 F HA -0.140 4.379 4.527 -0.014 0.000 0.298 173 F C 2.262 178.042 175.800 -0.035 0.000 1.096 173 F CA 0.961 58.981 58.000 0.034 0.000 1.275 173 F CB -0.576 38.431 39.000 0.012 0.000 1.008 173 F HN -0.054 nan 8.300 nan 0.000 0.480 174 L N 0.540 121.756 121.223 -0.012 0.000 2.013 174 L HA -0.219 4.112 4.340 -0.014 0.000 0.212 174 L C 2.035 178.666 176.870 -0.399 0.000 1.073 174 L CA 1.961 56.652 54.840 -0.249 0.000 0.753 174 L CB -0.920 40.945 42.059 -0.323 0.000 0.890 174 L HN 0.269 nan 8.230 nan 0.000 0.432 175 L N -0.590 120.457 121.223 -0.294 0.000 2.027 175 L HA -0.201 4.130 4.340 -0.014 0.000 0.206 175 L C 2.677 179.495 176.870 -0.088 0.000 1.074 175 L CA 1.752 56.474 54.840 -0.196 0.000 0.745 175 L CB -0.623 41.405 42.059 -0.052 0.000 0.898 175 L HN 0.324 nan 8.230 nan 0.000 0.433 176 K N 0.363 120.690 120.400 -0.121 0.000 2.057 176 K HA -0.182 4.129 4.320 -0.014 0.000 0.207 176 K C 2.246 178.721 176.600 -0.209 0.000 1.049 176 K CA 1.702 57.913 56.287 -0.126 0.000 0.931 176 K CB -0.053 32.373 32.500 -0.124 0.000 0.714 176 K HN 0.319 nan 8.250 nan 0.000 0.440 177 S N -0.621 114.823 115.700 -0.426 0.000 2.515 177 S HA -0.013 4.448 4.470 -0.014 0.000 0.231 177 S C 1.501 175.994 174.600 -0.179 0.000 0.987 177 S CA 1.092 59.046 58.200 -0.410 0.000 0.936 177 S CB 0.131 62.889 63.200 -0.736 0.000 0.766 177 S HN 0.208 nan 8.310 nan 0.000 0.528 178 S N 1.834 117.468 115.700 -0.109 0.000 2.575 178 S HA 0.130 4.592 4.470 -0.014 0.000 0.215 178 S C 1.755 176.428 174.600 0.122 0.000 0.966 178 S CA 0.018 58.237 58.200 0.031 0.000 0.911 178 S CB -0.068 63.200 63.200 0.113 0.000 0.780 178 S HN 0.817 nan 8.310 nan 0.000 0.514 179 R N 2.358 122.907 120.500 0.082 0.000 2.105 179 R HA -0.027 4.305 4.340 -0.014 0.000 0.239 179 R C 1.049 177.429 176.300 0.133 0.000 1.135 179 R CA 1.979 58.156 56.100 0.130 0.000 0.967 179 R CB -0.651 29.690 30.300 0.069 0.000 0.861 179 R HN 0.341 nan 8.270 nan 0.000 0.442 180 N N -0.345 118.405 118.700 0.084 0.000 2.398 180 N HA 0.089 4.820 4.740 -0.014 0.000 0.188 180 N C 1.154 176.738 175.510 0.123 0.000 1.122 180 N CA -0.025 53.067 53.050 0.071 0.000 0.866 180 N CB 0.320 38.825 38.487 0.029 0.000 0.970 180 N HN 0.258 nan 8.380 nan 0.000 0.462 181 R N -0.083 120.515 120.500 0.164 0.000 2.254 181 R HA 0.252 4.584 4.340 -0.014 0.000 0.193 181 R C 1.570 178.052 176.300 0.304 0.000 0.929 181 R CA 0.089 56.304 56.100 0.191 0.000 1.038 181 R CB 0.209 30.590 30.300 0.136 0.000 1.009 181 R HN 0.202 nan 8.270 nan 0.000 0.512 182 I N 0.469 121.269 120.570 0.384 0.000 2.127 182 I HA -0.304 3.858 4.170 -0.014 0.000 0.241 182 I C 1.719 178.147 176.117 0.518 0.000 1.075 182 I CA 1.661 63.276 61.300 0.525 0.000 1.334 182 I CB -0.264 38.042 38.000 0.510 0.000 1.040 182 I HN 0.000 nan 8.210 nan 0.000 0.405 183 F N 1.108 121.181 119.950 0.206 0.000 2.051 183 F HA -0.119 4.400 4.527 -0.014 0.000 0.296 183 F C -0.187 175.733 175.800 0.201 0.000 1.122 183 F CA 1.408 59.499 58.000 0.152 0.000 1.201 183 F CB -2.429 36.618 39.000 0.078 0.000 0.978 183 F HN 0.096 nan 8.300 nan 0.000 0.472 184 P HA -0.132 nan 4.420 nan 0.000 0.219 184 P C 1.222 178.682 177.300 0.266 0.000 1.150 184 P CA 1.511 64.768 63.100 0.262 0.000 0.814 184 P CB -0.005 31.812 31.700 0.195 0.000 0.787 185 E N -0.879 119.520 120.200 0.331 0.000 2.107 185 E HA -0.101 4.241 4.350 -0.014 0.000 0.191 185 E C 1.947 178.815 176.600 0.447 0.000 0.982 185 E CA 0.600 57.217 56.400 0.362 0.000 0.809 185 E CB -1.040 28.878 29.700 0.363 0.000 0.756 185 E HN 0.280 nan 8.360 nan 0.000 0.459 186 F N 2.324 122.450 119.950 0.294 0.000 2.102 186 F HA -0.225 4.294 4.527 -0.014 0.000 0.298 186 F C 2.623 178.475 175.800 0.087 0.000 1.105 186 F CA 1.644 59.597 58.000 -0.078 0.000 1.239 186 F CB 0.010 38.742 39.000 -0.445 0.000 0.991 186 F HN -0.026 nan 8.300 nan 0.000 0.474 187 Q N 0.995 120.989 119.800 0.324 0.000 2.045 187 Q HA -0.261 4.071 4.340 -0.014 0.000 0.206 187 Q C 2.314 178.404 176.000 0.149 0.000 0.991 187 Q CA 2.201 58.145 55.803 0.235 0.000 0.851 187 Q CB -0.801 28.054 28.738 0.194 0.000 0.911 187 Q HN 0.510 nan 8.270 nan 0.000 0.418 188 A N 0.194 123.096 122.820 0.136 0.000 1.877 188 A HA -0.178 4.134 4.320 -0.014 0.000 0.216 188 A C 2.317 179.924 177.584 0.038 0.000 1.186 188 A CA 2.735 54.825 52.037 0.089 0.000 0.620 188 A CB -1.156 17.901 19.000 0.096 0.000 0.822 188 A HN 0.689 nan 8.150 nan 0.000 0.443 189 T N -3.508 111.058 114.554 0.021 0.000 2.777 189 T HA -0.157 4.185 4.350 -0.014 0.000 0.266 189 T C 1.792 176.319 174.700 -0.288 0.000 1.040 189 T CA 1.542 63.575 62.100 -0.111 0.000 1.141 189 T CB -0.618 68.198 68.868 -0.087 0.000 0.868 189 T HN 0.400 nan 8.240 nan 0.000 0.444 190 Y N 1.440 121.571 120.300 -0.281 0.000 2.373 190 Y HA 0.114 4.656 4.550 -0.014 0.000 0.293 190 Y C 3.244 179.157 175.900 0.021 0.000 1.129 190 Y CA 0.741 58.704 58.100 -0.229 0.000 1.226 190 Y CB -0.541 37.680 38.460 -0.399 0.000 1.000 190 Y HN 0.285 nan 8.280 nan 0.000 0.549 191 S N 0.017 115.800 115.700 0.139 0.000 2.368 191 S HA -0.212 4.250 4.470 -0.014 0.000 0.225 191 S C 1.884 176.530 174.600 0.076 0.000 1.030 191 S CA 1.653 59.937 58.200 0.141 0.000 0.999 191 S CB -0.176 63.075 63.200 0.085 0.000 0.844 191 S HN 0.556 nan 8.310 nan 0.000 0.459 192 E N 0.362 120.555 120.200 -0.010 0.000 2.077 192 E HA -0.146 4.196 4.350 -0.014 0.000 0.193 192 E C 2.090 178.633 176.600 -0.095 0.000 0.989 192 E CA 1.234 57.605 56.400 -0.048 0.000 0.800 192 E CB -0.315 29.340 29.700 -0.076 0.000 0.746 192 E HN 0.425 nan 8.360 nan 0.000 0.452 193 L N 0.468 121.566 121.223 -0.208 0.000 1.989 193 L HA -0.187 4.144 4.340 -0.014 0.000 0.211 193 L C 1.999 178.714 176.870 -0.258 0.000 1.071 193 L CA 1.774 56.418 54.840 -0.327 0.000 0.749 193 L CB -0.522 41.190 42.059 -0.577 0.000 0.890 193 L HN -0.012 nan 8.230 nan 0.000 0.431 194 F N 0.187 120.150 119.950 0.022 0.000 2.234 194 F HA -0.146 4.373 4.527 -0.013 0.000 0.299 194 F C 2.252 178.068 175.800 0.027 0.000 1.087 194 F CA 1.264 59.291 58.000 0.045 0.000 1.340 194 F CB -0.860 38.198 39.000 0.097 0.000 1.031 194 F HN 0.190 nan 8.300 nan 0.000 0.500 195 D N -0.271 120.216 120.400 0.144 0.000 2.104 195 D HA -0.158 4.474 4.640 -0.014 0.000 0.194 195 D C 2.398 178.722 176.300 0.039 0.000 0.994 195 D CA 1.725 55.769 54.000 0.074 0.000 0.830 195 D CB -0.601 40.220 40.800 0.035 0.000 0.959 195 D HN 0.116 nan 8.370 nan 0.000 0.452 196 S N 0.028 115.727 115.700 -0.002 0.000 2.383 196 S HA -0.038 4.423 4.470 -0.014 0.000 0.227 196 S C 2.173 176.772 174.600 -0.002 0.000 1.026 196 S CA 0.418 58.607 58.200 -0.020 0.000 0.981 196 S CB -0.125 63.039 63.200 -0.061 0.000 0.818 196 S HN 0.234 nan 8.310 nan 0.000 0.472 197 L N 1.151 122.377 121.223 0.005 0.000 2.056 197 L HA -0.092 4.240 4.340 -0.014 0.000 0.207 197 L C 2.531 179.420 176.870 0.032 0.000 1.078 197 L CA 1.174 56.035 54.840 0.034 0.000 0.749 197 L CB -0.542 41.542 42.059 0.041 0.000 0.901 197 L HN 0.315 nan 8.230 nan 0.000 0.433 198 E N 0.234 120.462 120.200 0.047 0.000 2.077 198 E HA -0.281 4.060 4.350 -0.014 0.000 0.193 198 E C 2.140 178.759 176.600 0.032 0.000 0.989 198 E CA 1.279 57.704 56.400 0.041 0.000 0.800 198 E CB -0.020 29.727 29.700 0.079 0.000 0.746 198 E HN 0.311 nan 8.360 nan 0.000 0.452 199 K N 1.147 121.565 120.400 0.030 0.000 2.009 199 K HA -0.262 4.050 4.320 -0.014 0.000 0.210 199 K C 2.170 178.783 176.600 0.021 0.000 1.049 199 K CA 1.800 58.100 56.287 0.021 0.000 0.929 199 K CB -0.022 32.486 32.500 0.013 0.000 0.714 199 K HN 0.029 nan 8.250 nan 0.000 0.440 200 E N 0.495 120.710 120.200 0.024 0.000 2.077 200 E HA -0.190 4.152 4.350 -0.014 0.000 0.193 200 E C 2.136 178.758 176.600 0.038 0.000 0.989 200 E CA 0.853 57.270 56.400 0.029 0.000 0.800 200 E CB -0.040 29.681 29.700 0.034 0.000 0.746 200 E HN 0.355 nan 8.360 nan 0.000 0.452 201 L N 0.817 122.066 121.223 0.043 0.000 2.083 201 L HA -0.181 4.151 4.340 -0.014 0.000 0.209 201 L C 2.638 179.528 176.870 0.034 0.000 1.083 201 L CA 1.693 56.560 54.840 0.045 0.000 0.752 201 L CB -0.390 41.691 42.059 0.037 0.000 0.899 201 L HN 0.281 nan 8.230 nan 0.000 0.433 202 S N -0.444 115.273 115.700 0.027 0.000 2.399 202 S HA -0.218 4.244 4.470 -0.014 0.000 0.231 202 S C 1.849 176.462 174.600 0.022 0.000 1.022 202 S CA 1.248 59.462 58.200 0.023 0.000 0.983 202 S CB -0.504 62.708 63.200 0.021 0.000 0.803 202 S HN 0.385 nan 8.310 nan 0.000 0.480 203 L N 0.810 122.046 121.223 0.022 0.000 2.102 203 L HA 0.328 4.660 4.340 -0.014 0.000 0.202 203 L C 2.016 178.899 176.870 0.022 0.000 1.076 203 L CA 1.712 56.563 54.840 0.019 0.000 0.761 203 L CB -0.400 41.669 42.059 0.017 0.000 0.921 203 L HN 0.171 nan 8.230 nan 0.000 0.444 204 K N -1.351 119.065 120.400 0.027 0.000 2.360 204 K HA 0.372 4.684 4.320 -0.014 0.000 0.196 204 K C 1.075 177.695 176.600 0.033 0.000 1.049 204 K CA 0.557 56.861 56.287 0.029 0.000 1.049 204 K CB 0.509 33.027 32.500 0.031 0.000 0.881 204 K HN 0.413 nan 8.250 nan 0.000 0.542 205 G N 2.821 111.643 108.800 0.037 0.000 2.184 205 G HA2 -0.341 3.611 3.960 -0.014 0.000 0.264 205 G HA3 -0.341 3.611 3.960 -0.014 0.000 0.264 205 G C -0.112 174.821 174.900 0.055 0.000 0.975 205 G CA 1.196 46.321 45.100 0.042 0.000 0.642 205 G HN 0.398 nan 8.290 nan 0.000 0.536 206 K N -1.614 118.823 120.400 0.061 0.000 2.551 206 K HA 0.804 5.116 4.320 -0.014 0.000 0.269 206 K C -1.018 175.637 176.600 0.092 0.000 0.949 206 K CA -0.521 55.815 56.287 0.082 0.000 0.849 206 K CB 1.729 34.272 32.500 0.070 0.000 1.411 206 K HN 1.261 nan 8.250 nan 0.000 0.432 207 A N 1.747 124.650 122.820 0.139 0.000 2.332 207 A HA 0.293 4.605 4.320 -0.014 0.000 0.300 207 A C -1.265 176.424 177.584 0.175 0.000 1.153 207 A CA -0.653 51.477 52.037 0.154 0.000 0.764 207 A CB 1.174 20.285 19.000 0.185 0.000 1.174 207 A HN 0.754 nan 8.150 nan 0.000 0.467 208 D N 2.595 123.060 120.400 0.109 0.000 2.363 208 D HA 0.046 4.678 4.640 -0.014 0.000 0.263 208 D C 0.729 177.099 176.300 0.118 0.000 1.258 208 D CA -0.056 53.997 54.000 0.089 0.000 0.907 208 D CB 0.012 40.838 40.800 0.042 0.000 1.107 208 D HN 0.421 nan 8.370 nan 0.000 0.495 209 F N 3.953 123.903 119.950 -0.001 0.000 2.060 209 F HA 0.013 4.532 4.527 -0.014 0.000 0.295 209 F C 2.142 177.944 175.800 0.002 0.000 1.120 209 F CA 2.055 60.070 58.000 0.026 0.000 1.205 209 F CB -0.488 38.483 39.000 -0.050 0.000 0.986 209 F HN 0.436 nan 8.300 nan 0.000 0.470 210 G N -0.426 108.327 108.800 -0.078 0.000 2.442 210 G HA2 -0.242 3.710 3.960 -0.014 0.000 0.219 210 G HA3 -0.242 3.710 3.960 -0.014 0.000 0.219 210 G C 1.857 176.643 174.900 -0.191 0.000 1.141 210 G CA 0.690 45.684 45.100 -0.177 0.000 0.763 210 G HN 0.658 nan 8.290 nan 0.000 0.554 211 G N -0.403 108.329 108.800 -0.112 0.000 2.559 211 G HA2 0.087 4.039 3.960 -0.014 0.000 0.216 211 G HA3 0.087 4.039 3.960 -0.014 0.000 0.216 211 G C 1.714 176.547 174.900 -0.111 0.000 1.126 211 G CA 1.322 46.375 45.100 -0.078 0.000 0.778 211 G HN 0.453 nan 8.290 nan 0.000 0.543 212 S N -0.440 115.141 115.700 -0.198 0.000 2.613 212 S HA 0.019 4.481 4.470 -0.014 0.000 0.235 212 S C 2.494 176.907 174.600 -0.313 0.000 1.073 212 S CA 0.554 58.624 58.200 -0.215 0.000 0.899 212 S CB 0.258 63.336 63.200 -0.203 0.000 0.818 212 S HN 0.510 nan 8.310 nan 0.000 0.484 213 S N 1.907 117.298 115.700 -0.514 0.000 2.453 213 S HA -0.061 4.401 4.470 -0.014 0.000 0.231 213 S C 1.117 175.521 174.600 -0.327 0.000 1.005 213 S CA 0.880 58.716 58.200 -0.607 0.000 0.949 213 S CB -0.340 62.114 63.200 -1.244 0.000 0.774 213 S HN 0.254 nan 8.310 nan 0.000 0.510 214 D N 2.267 122.546 120.400 -0.201 0.000 2.117 214 D HA 0.034 4.665 4.640 -0.014 0.000 0.198 214 D C 2.179 178.649 176.300 0.284 0.000 0.982 214 D CA 1.389 55.412 54.000 0.039 0.000 0.828 214 D CB -0.958 39.935 40.800 0.154 0.000 0.967 214 D HN 0.547 nan 8.370 nan 0.000 0.464 215 G N 0.074 108.932 108.800 0.096 0.000 2.418 215 G HA2 -0.237 3.715 3.960 -0.014 0.000 0.217 215 G HA3 -0.237 3.715 3.960 -0.014 0.000 0.217 215 G C 1.707 176.635 174.900 0.046 0.000 1.158 215 G CA 1.434 46.581 45.100 0.079 0.000 0.771 215 G HN 0.221 nan 8.290 nan 0.000 0.545 216 T N 1.742 116.223 114.554 -0.122 0.000 2.684 216 T HA -0.030 4.312 4.350 -0.014 0.000 0.267 216 T C 2.826 177.451 174.700 -0.125 0.000 1.036 216 T CA 1.630 63.555 62.100 -0.292 0.000 1.148 216 T CB -0.424 68.037 68.868 -0.678 0.000 0.863 216 T HN 0.374 nan 8.240 nan 0.000 0.436 217 A N 0.859 123.695 122.820 0.026 0.000 1.908 217 A HA -0.052 4.259 4.320 -0.014 0.000 0.218 217 A C 2.040 179.864 177.584 0.399 0.000 1.181 217 A CA 1.450 53.645 52.037 0.265 0.000 0.627 217 A CB -0.981 18.080 19.000 0.102 0.000 0.818 217 A HN 0.483 nan 8.150 nan 0.000 0.445 218 F N 1.383 121.535 119.950 0.337 0.000 2.146 218 F HA -0.159 4.360 4.527 -0.013 0.000 0.298 218 F C 2.050 177.865 175.800 0.025 0.000 1.096 218 F CA 1.851 59.943 58.000 0.154 0.000 1.275 218 F CB -0.204 38.731 39.000 -0.108 0.000 1.008 218 F HN 0.212 nan 8.300 nan 0.000 0.480 219 N N 0.303 119.054 118.700 0.085 0.000 2.104 219 N HA -0.245 4.486 4.740 -0.014 0.000 0.190 219 N C 1.841 177.327 175.510 -0.040 0.000 1.024 219 N CA 1.664 54.708 53.050 -0.010 0.000 0.853 219 N CB -1.117 37.382 38.487 0.019 0.000 1.008 219 N HN 0.413 nan 8.380 nan 0.000 0.424 220 F N 1.903 121.798 119.950 -0.092 0.000 2.069 220 F HA -0.073 4.446 4.527 -0.014 0.000 0.298 220 F C 2.025 177.753 175.800 -0.121 0.000 1.113 220 F CA 1.169 59.147 58.000 -0.036 0.000 1.214 220 F CB -0.668 38.391 39.000 0.098 0.000 0.978 220 F HN -0.067 nan 8.300 nan 0.000 0.474 221 L N 0.236 121.057 121.223 -0.671 0.000 2.046 221 L HA -0.182 4.149 4.340 -0.014 0.000 0.208 221 L C 2.865 179.287 176.870 -0.746 0.000 1.077 221 L CA 1.254 55.474 54.840 -1.034 0.000 0.747 221 L CB -1.398 40.245 42.059 -0.693 0.000 0.896 221 L HN 0.294 nan 8.230 nan 0.000 0.432 222 A N 0.302 122.807 122.820 -0.526 0.000 1.902 222 A HA -0.213 4.099 4.320 -0.014 0.000 0.217 222 A C 2.399 179.948 177.584 -0.059 0.000 1.181 222 A CA 1.666 53.603 52.037 -0.165 0.000 0.623 222 A CB -0.445 18.442 19.000 -0.189 0.000 0.818 222 A HN 0.337 nan 8.150 nan 0.000 0.443 223 R N -0.627 119.794 120.500 -0.132 0.000 2.062 223 R HA 0.039 4.370 4.340 -0.014 0.000 0.229 223 R C 2.522 178.775 176.300 -0.078 0.000 1.128 223 R CA 1.163 57.234 56.100 -0.048 0.000 0.960 223 R CB -0.438 29.869 30.300 0.012 0.000 0.855 223 R HN 0.492 nan 8.270 nan 0.000 0.432 224 A N 0.761 123.437 122.820 -0.239 0.000 1.873 224 A HA -0.116 4.196 4.320 -0.014 0.000 0.215 224 A C 1.784 179.327 177.584 -0.070 0.000 1.186 224 A CA 1.163 53.092 52.037 -0.181 0.000 0.616 224 A CB -0.430 18.309 19.000 -0.436 0.000 0.823 224 A HN 0.160 nan 8.150 nan 0.000 0.442 225 F N -2.076 117.603 119.950 -0.452 0.000 2.234 225 F HA 0.065 4.584 4.527 -0.014 0.000 0.296 225 F C 1.394 176.732 175.800 -0.771 0.000 1.089 225 F CA 0.472 58.024 58.000 -0.748 0.000 1.343 225 F CB -0.757 37.482 39.000 -1.269 0.000 1.040 225 F HN 0.339 nan 8.300 nan 0.000 0.498 226 Y N -1.347 119.019 120.300 0.110 0.000 2.626 226 Y HA 0.442 4.984 4.550 -0.013 0.000 0.248 226 Y C 1.705 177.591 175.900 -0.024 0.000 1.147 226 Y CA -0.454 57.655 58.100 0.014 0.000 1.219 226 Y CB -0.146 38.277 38.460 -0.061 0.000 1.279 226 Y HN 0.065 nan 8.280 nan 0.000 0.541 227 G N 1.400 110.246 108.800 0.076 0.000 2.283 227 G HA2 -0.276 3.676 3.960 -0.014 0.000 0.280 227 G HA3 -0.276 3.676 3.960 -0.014 0.000 0.280 227 G C -0.032 174.897 174.900 0.048 0.000 1.029 227 G CA 0.978 46.109 45.100 0.053 0.000 0.840 227 G HN 0.275 nan 8.290 nan 0.000 0.505 228 T N 0.150 114.742 114.554 0.063 0.000 2.841 228 T HA 0.436 4.778 4.350 -0.014 0.000 0.285 228 T C -0.288 174.467 174.700 0.091 0.000 0.991 228 T CA -0.688 61.445 62.100 0.055 0.000 0.966 228 T CB 1.474 70.336 68.868 -0.010 0.000 0.962 228 T HN 0.260 nan 8.240 nan 0.000 0.438 229 N N 3.731 122.477 118.700 0.077 0.000 2.414 229 N HA 0.278 5.010 4.740 -0.014 0.000 0.256 229 N C -1.861 173.718 175.510 0.114 0.000 1.029 229 N CA -2.220 50.874 53.050 0.074 0.000 0.948 229 N CB 1.665 40.179 38.487 0.047 0.000 1.102 229 N HN 0.150 nan 8.380 nan 0.000 0.496 230 P HA -0.102 nan 4.420 nan 0.000 0.218 230 P C 0.757 178.086 177.300 0.049 0.000 1.148 230 P CA 1.142 64.304 63.100 0.103 0.000 0.822 230 P CB 0.200 31.917 31.700 0.029 0.000 0.784 231 A N -0.108 122.731 122.820 0.030 0.000 2.024 231 A HA -0.204 4.107 4.320 -0.014 0.000 0.220 231 A C 1.656 179.251 177.584 0.019 0.000 1.164 231 A CA 1.857 53.901 52.037 0.011 0.000 0.643 231 A CB -1.144 17.860 19.000 0.006 0.000 0.806 231 A HN 0.120 nan 8.150 nan 0.000 0.451 232 D N -0.503 119.919 120.400 0.037 0.000 2.328 232 D HA 0.071 4.703 4.640 -0.014 0.000 0.226 232 D C 0.908 177.230 176.300 0.036 0.000 1.066 232 D CA 1.083 55.101 54.000 0.030 0.000 0.861 232 D CB 0.076 40.893 40.800 0.027 0.000 0.912 232 D HN 0.624 nan 8.370 nan 0.000 0.521 233 T N -3.308 111.280 114.554 0.057 0.000 2.910 233 T HA 0.370 4.711 4.350 -0.014 0.000 0.287 233 T C 0.987 175.709 174.700 0.036 0.000 1.050 233 T CA -0.750 61.393 62.100 0.071 0.000 1.011 233 T CB 2.067 71.054 68.868 0.199 0.000 1.195 233 T HN -0.353 nan 8.240 nan 0.000 0.540 234 K N -0.087 120.332 120.400 0.032 0.000 2.362 234 K HA 0.205 4.516 4.320 -0.014 0.000 0.200 234 K C 1.893 178.474 176.600 -0.031 0.000 1.046 234 K CA 0.623 56.910 56.287 0.000 0.000 0.952 234 K CB -0.416 32.084 32.500 0.001 0.000 0.753 234 K HN 0.436 nan 8.250 nan 0.000 0.466 235 L N 0.666 121.863 121.223 -0.043 0.000 2.201 235 L HA -0.164 4.168 4.340 -0.014 0.000 0.212 235 L C 0.862 177.642 176.870 -0.150 0.000 1.105 235 L CA 0.956 55.701 54.840 -0.158 0.000 0.775 235 L CB -0.318 41.535 42.059 -0.343 0.000 0.913 235 L HN 0.267 nan 8.230 nan 0.000 0.440 236 K N -0.908 119.440 120.400 -0.087 0.000 1.673 236 K HA -0.350 3.961 4.320 -0.014 0.000 0.127 236 K C 0.906 177.449 176.600 -0.095 0.000 1.035 236 K CA 1.693 57.938 56.287 -0.070 0.000 0.314 236 K CB -1.271 31.194 32.500 -0.058 0.000 0.670 236 K HN 0.300 nan 8.250 nan 0.000 0.842 237 A N 0.987 123.749 122.820 -0.097 0.000 2.500 237 A HA 0.131 4.443 4.320 -0.014 0.000 0.267 237 A C 0.520 178.012 177.584 -0.152 0.000 1.290 237 A CA 0.195 52.169 52.037 -0.106 0.000 0.928 237 A CB 0.167 19.124 19.000 -0.071 0.000 1.066 237 A HN 0.445 nan 8.150 nan 0.000 0.516 238 D N 0.333 120.616 120.400 -0.195 0.000 2.347 238 D HA 0.095 4.727 4.640 -0.014 0.000 0.213 238 D C 2.048 178.148 176.300 -0.333 0.000 0.985 238 D CA 0.984 54.856 54.000 -0.213 0.000 0.879 238 D CB 0.038 40.731 40.800 -0.178 0.000 0.919 238 D HN 0.426 nan 8.370 nan 0.000 0.526 239 A N 1.992 124.495 122.820 -0.528 0.000 1.892 239 A HA -0.153 4.159 4.320 -0.014 0.000 0.218 239 A C -0.177 176.950 177.584 -0.762 0.000 1.188 239 A CA 1.398 52.905 52.037 -0.883 0.000 0.631 239 A CB -1.493 16.400 19.000 -1.844 0.000 0.822 239 A HN 0.185 nan 8.150 nan 0.000 0.447 240 P HA -0.113 nan 4.420 nan 0.000 0.215 240 P C 1.754 178.950 177.300 -0.174 0.000 1.153 240 P CA 1.784 64.694 63.100 -0.318 0.000 0.853 240 P CB -0.414 31.318 31.700 0.053 0.000 0.788 241 G N -0.344 108.379 108.800 -0.128 0.000 2.418 241 G HA2 -0.219 3.733 3.960 -0.014 0.000 0.217 241 G HA3 -0.219 3.733 3.960 -0.014 0.000 0.217 241 G C 1.498 176.360 174.900 -0.063 0.000 1.158 241 G CA 0.591 45.659 45.100 -0.054 0.000 0.771 241 G HN 0.217 nan 8.290 nan 0.000 0.545 242 L N -0.019 121.110 121.223 -0.157 0.000 2.027 242 L HA 0.003 4.335 4.340 -0.014 0.000 0.206 242 L C 2.865 179.705 176.870 -0.051 0.000 1.074 242 L CA 0.814 55.579 54.840 -0.125 0.000 0.745 242 L CB -0.409 41.517 42.059 -0.222 0.000 0.898 242 L HN 0.181 nan 8.230 nan 0.000 0.433 243 I N -0.642 119.807 120.570 -0.200 0.000 2.226 243 I HA -0.253 3.909 4.170 -0.014 0.000 0.245 243 I C 2.535 178.769 176.117 0.195 0.000 1.100 243 I CA 1.369 62.635 61.300 -0.057 0.000 1.374 243 I CB -0.629 37.032 38.000 -0.566 0.000 1.057 243 I HN 0.242 nan 8.210 nan 0.000 0.413 244 T N 0.655 115.293 114.554 0.140 0.000 2.684 244 T HA -0.263 4.079 4.350 -0.014 0.000 0.267 244 T C 1.945 176.802 174.700 0.262 0.000 1.036 244 T CA 1.713 63.975 62.100 0.270 0.000 1.148 244 T CB -0.219 68.796 68.868 0.245 0.000 0.863 244 T HN 0.311 nan 8.240 nan 0.000 0.436 245 K N -0.548 119.989 120.400 0.229 0.000 2.026 245 K HA -0.168 4.143 4.320 -0.014 0.000 0.208 245 K C 2.188 179.016 176.600 0.381 0.000 1.048 245 K CA 1.523 57.975 56.287 0.275 0.000 0.929 245 K CB -0.296 32.303 32.500 0.165 0.000 0.713 245 K HN 0.461 nan 8.250 nan 0.000 0.439 246 W N 1.015 122.401 121.300 0.144 0.000 2.358 246 W HA -0.191 4.460 4.660 -0.015 0.000 0.303 246 W C 1.528 178.255 176.519 0.346 0.000 1.208 246 W CA 1.247 58.713 57.345 0.201 0.000 1.274 246 W CB -0.426 29.152 29.460 0.196 0.000 1.138 246 W HN -0.147 nan 8.180 nan 0.000 0.515 247 V N 1.332 121.361 119.914 0.193 0.000 2.343 247 V HA -0.307 3.805 4.120 -0.014 0.000 0.247 247 V C 2.292 178.473 176.094 0.144 0.000 1.051 247 V CA 1.906 64.221 62.300 0.024 0.000 1.036 247 V CB -1.285 30.603 31.823 0.109 0.000 0.654 247 V HN 0.311 nan 8.190 nan 0.000 0.451 248 L N -0.566 120.811 121.223 0.257 0.000 2.046 248 L HA -0.134 4.198 4.340 -0.014 0.000 0.208 248 L C 2.134 179.210 176.870 0.342 0.000 1.077 248 L CA 2.049 57.058 54.840 0.281 0.000 0.747 248 L CB -0.702 41.523 42.059 0.276 0.000 0.896 248 L HN 0.237 nan 8.230 nan 0.000 0.432 249 F N 0.128 120.182 119.950 0.172 0.000 2.269 249 F HA -0.170 4.347 4.527 -0.016 0.000 0.301 249 F C 2.442 178.374 175.800 0.220 0.000 1.082 249 F CA 1.299 59.433 58.000 0.224 0.000 1.360 249 F CB -0.724 38.377 39.000 0.169 0.000 1.041 249 F HN 0.286 nan 8.300 nan 0.000 0.512 250 N N -0.197 118.644 118.700 0.234 0.000 2.207 250 N HA 0.004 4.736 4.740 -0.014 0.000 0.182 250 N C 1.636 177.299 175.510 0.254 0.000 1.020 250 N CA 1.052 54.214 53.050 0.187 0.000 0.858 250 N CB -0.014 38.524 38.487 0.084 0.000 0.991 250 N HN 0.288 nan 8.380 nan 0.000 0.427 251 L N 0.419 121.781 121.223 0.231 0.000 2.766 251 L HA 0.120 4.451 4.340 -0.014 0.000 0.242 251 L C 1.771 178.723 176.870 0.138 0.000 1.136 251 L CA -0.002 54.981 54.840 0.239 0.000 0.933 251 L CB -0.236 41.970 42.059 0.244 0.000 1.241 251 L HN 0.189 nan 8.230 nan 0.000 0.522 252 H N -0.340 118.809 119.070 0.132 0.000 2.426 252 H HA -0.109 4.439 4.556 -0.013 0.000 0.298 252 H C -1.008 174.385 175.328 0.109 0.000 1.107 252 H CA 1.197 57.289 56.048 0.074 0.000 1.298 252 H CB -1.935 27.807 29.762 -0.033 0.000 1.377 252 H HN 0.161 nan 8.280 nan 0.000 0.519 253 P HA -0.070 nan 4.420 nan 0.000 0.225 253 P C 0.738 178.069 177.300 0.051 0.000 1.148 253 P CA 1.140 64.128 63.100 -0.188 0.000 0.779 253 P CB 0.054 31.334 31.700 -0.700 0.000 0.780 254 L N -2.665 118.660 121.223 0.170 0.000 2.693 254 L HA 0.227 4.559 4.340 -0.014 0.000 0.235 254 L C 0.638 177.806 176.870 0.496 0.000 1.127 254 L CA -0.015 55.035 54.840 0.350 0.000 0.914 254 L CB 0.003 42.263 42.059 0.334 0.000 1.193 254 L HN -0.090 nan 8.230 nan 0.000 0.502 255 L N -1.111 120.321 121.223 0.348 0.000 2.354 255 L HA 0.496 4.827 4.340 -0.014 0.000 0.269 255 L C -0.159 176.793 176.870 0.136 0.000 1.005 255 L CA -0.373 54.641 54.840 0.291 0.000 0.819 255 L CB 2.281 44.469 42.059 0.215 0.000 1.311 255 L HN -0.177 nan 8.230 nan 0.000 0.423 256 S N 1.184 116.948 115.700 0.108 0.000 2.472 256 S HA 0.475 4.937 4.470 -0.014 0.000 0.303 256 S C 0.816 175.454 174.600 0.064 0.000 1.099 256 S CA -0.697 57.511 58.200 0.014 0.000 1.077 256 S CB 1.004 64.213 63.200 0.015 0.000 1.031 256 S HN 0.493 nan 8.310 nan 0.000 0.487 257 I N 3.413 124.004 120.570 0.036 0.000 2.852 257 I HA 0.231 4.393 4.170 -0.014 0.000 0.264 257 I C 1.936 178.084 176.117 0.051 0.000 1.179 257 I CA 1.465 62.790 61.300 0.043 0.000 1.480 257 I CB -1.002 37.008 38.000 0.016 0.000 1.111 257 I HN 0.969 nan 8.210 nan 0.000 0.441 258 G N -0.031 108.805 108.800 0.060 0.000 3.134 258 G HA2 -0.126 3.826 3.960 -0.014 0.000 0.195 258 G HA3 -0.126 3.826 3.960 -0.014 0.000 0.195 258 G C 0.285 175.216 174.900 0.053 0.000 1.054 258 G CA -0.576 44.561 45.100 0.062 0.000 0.828 258 G HN 0.023 nan 8.290 nan 0.000 0.462 259 L N 2.403 123.642 121.223 0.026 0.000 2.492 259 L HA 0.297 4.629 4.340 -0.014 0.000 0.280 259 L C -1.582 175.275 176.870 -0.021 0.000 1.240 259 L CA -0.707 54.129 54.840 -0.007 0.000 0.831 259 L CB -0.653 41.387 42.059 -0.031 0.000 1.100 259 L HN 0.062 nan 8.230 nan 0.000 0.505 260 P HA 0.043 nan 4.420 nan 0.000 0.267 260 P C 0.549 177.698 177.300 -0.252 0.000 1.200 260 P CA -0.194 62.812 63.100 -0.156 0.000 0.772 260 P CB 0.292 31.910 31.700 -0.136 0.000 0.855 261 R N 2.326 122.517 120.500 -0.516 0.000 2.200 261 R HA -0.122 4.210 4.340 -0.014 0.000 0.234 261 R C 1.247 177.339 176.300 -0.346 0.000 1.127 261 R CA 2.022 57.703 56.100 -0.699 0.000 0.989 261 R CB -1.262 28.207 30.300 -1.385 0.000 0.869 261 R HN 0.363 nan 8.270 nan 0.000 0.459 262 V N -1.261 118.491 119.914 -0.270 0.000 2.515 262 V HA -0.100 4.012 4.120 -0.014 0.000 0.250 262 V C 2.161 178.197 176.094 -0.097 0.000 1.058 262 V CA 1.258 63.465 62.300 -0.155 0.000 1.064 262 V CB -0.479 31.267 31.823 -0.129 0.000 0.675 262 V HN 0.270 nan 8.190 nan 0.000 0.461 263 I N 0.163 120.669 120.570 -0.108 0.000 2.270 263 I HA -0.074 4.088 4.170 -0.014 0.000 0.239 263 I C 2.863 178.924 176.117 -0.094 0.000 1.080 263 I CA 1.529 62.779 61.300 -0.082 0.000 1.383 263 I CB -0.454 37.501 38.000 -0.075 0.000 1.097 263 I HN 0.238 nan 8.210 nan 0.000 0.420 264 E N 0.808 120.935 120.200 -0.122 0.000 2.058 264 E HA -0.230 4.112 4.350 -0.014 0.000 0.194 264 E C 2.128 178.595 176.600 -0.223 0.000 0.997 264 E CA 1.159 57.441 56.400 -0.196 0.000 0.801 264 E CB -0.022 29.581 29.700 -0.161 0.000 0.746 264 E HN 0.387 nan 8.360 nan 0.000 0.450 265 E N -0.133 120.042 120.200 -0.042 0.000 2.023 265 E HA -0.163 4.178 4.350 -0.014 0.000 0.196 265 E C -0.565 176.091 176.600 0.093 0.000 1.003 265 E CA 1.357 57.829 56.400 0.120 0.000 0.809 265 E CB -1.344 28.505 29.700 0.248 0.000 0.755 265 E HN 0.353 nan 8.360 nan 0.000 0.449 266 P HA -0.098 nan 4.420 nan 0.000 0.219 266 P C 1.800 179.157 177.300 0.095 0.000 1.150 266 P CA 0.864 64.035 63.100 0.119 0.000 0.814 266 P CB 0.016 31.776 31.700 0.100 0.000 0.787 267 L N 0.149 121.368 121.223 -0.008 0.000 2.127 267 L HA 0.087 4.419 4.340 -0.014 0.000 0.203 267 L C 2.130 178.930 176.870 -0.117 0.000 1.080 267 L CA 1.538 56.341 54.840 -0.061 0.000 0.768 267 L CB -0.570 41.431 42.059 -0.097 0.000 0.924 267 L HN -0.089 nan 8.230 nan 0.000 0.444 268 I N -6.480 113.992 120.570 -0.163 0.000 4.439 268 I HA 0.202 4.364 4.170 -0.014 0.000 0.331 268 I C 1.089 177.286 176.117 0.133 0.000 1.345 268 I CA 0.036 61.263 61.300 -0.123 0.000 1.193 268 I CB -0.138 37.746 38.000 -0.193 0.000 1.221 268 I HN 0.072 nan 8.210 nan 0.000 0.429 269 H N 0.296 119.412 119.070 0.077 0.000 2.755 269 H HA 0.305 4.852 4.556 -0.014 0.000 0.273 269 H C 1.095 176.436 175.328 0.023 0.000 1.055 269 H CA 0.405 56.481 56.048 0.046 0.000 1.191 269 H CB 0.907 30.691 29.762 0.036 0.000 1.536 269 H HN 0.236 nan 8.280 nan 0.000 0.529 270 T N -0.484 114.159 114.554 0.148 0.000 3.056 270 T HA 0.145 4.486 4.350 -0.014 0.000 0.243 270 T C -0.142 174.469 174.700 -0.149 0.000 0.995 270 T CA 0.410 62.494 62.100 -0.027 0.000 1.091 270 T CB 0.480 69.358 68.868 0.016 0.000 0.990 270 T HN -0.040 nan 8.240 nan 0.000 0.464 271 F N 0.940 120.992 119.950 0.170 0.000 2.603 271 F HA 0.568 5.091 4.527 -0.007 0.000 0.317 271 F C 0.215 176.104 175.800 0.148 0.000 1.066 271 F CA -1.200 56.889 58.000 0.147 0.000 0.941 271 F CB 1.550 40.601 39.000 0.086 0.000 1.291 271 F HN -0.233 nan 8.300 nan 0.000 0.472 272 S N 2.053 117.961 115.700 0.345 0.000 2.549 272 S HA 0.334 4.795 4.470 -0.014 0.000 0.279 272 S C -0.128 174.570 174.600 0.163 0.000 1.321 272 S CA -0.623 57.763 58.200 0.309 0.000 1.054 272 S CB 0.157 63.492 63.200 0.226 0.000 0.899 272 S HN 0.345 nan 8.310 nan 0.000 0.497 273 L N 5.298 126.518 121.223 -0.004 0.000 2.490 273 L HA 0.179 4.511 4.340 -0.014 0.000 0.274 273 L C -1.749 175.144 176.870 0.038 0.000 1.201 273 L CA -1.459 53.220 54.840 -0.268 0.000 0.869 273 L CB -0.133 41.357 42.059 -0.948 0.000 1.123 273 L HN 0.386 nan 8.230 nan 0.000 0.484 274 P HA 0.154 nan 4.420 nan 0.000 0.276 274 P C -2.322 175.189 177.300 0.351 0.000 1.253 274 P CA -1.608 61.609 63.100 0.194 0.000 0.766 274 P CB 0.769 32.541 31.700 0.121 0.000 0.845 275 P HA -0.196 nan 4.420 nan 0.000 0.218 275 P C 1.494 178.864 177.300 0.116 0.000 1.146 275 P CA 1.712 64.955 63.100 0.239 0.000 0.813 275 P CB -0.268 31.518 31.700 0.144 0.000 0.778 276 A N -0.486 122.393 122.820 0.098 0.000 1.986 276 A HA -0.185 4.127 4.320 -0.014 0.000 0.220 276 A C 2.079 179.680 177.584 0.029 0.000 1.171 276 A CA 1.379 53.445 52.037 0.048 0.000 0.640 276 A CB -1.623 17.403 19.000 0.043 0.000 0.811 276 A HN 0.177 nan 8.150 nan 0.000 0.451 277 L N -1.191 120.071 121.223 0.065 0.000 2.465 277 L HA -0.030 4.302 4.340 -0.014 0.000 0.224 277 L C 1.880 178.629 176.870 -0.201 0.000 1.145 277 L CA 0.592 55.444 54.840 0.019 0.000 0.834 277 L CB 0.013 42.206 42.059 0.223 0.000 0.944 277 L HN 0.321 nan 8.230 nan 0.000 0.451 278 V N -1.208 118.505 119.914 -0.335 0.000 3.477 278 V HA 0.014 4.126 4.120 -0.014 0.000 0.297 278 V C 1.985 178.042 176.094 -0.062 0.000 1.433 278 V CA 0.190 62.285 62.300 -0.342 0.000 1.052 278 V CB 0.287 31.693 31.823 -0.695 0.000 0.895 278 V HN 0.269 nan 8.190 nan 0.000 0.438 279 K N 0.728 121.111 120.400 -0.027 0.000 2.057 279 K HA -0.161 4.151 4.320 -0.014 0.000 0.207 279 K C 2.297 178.940 176.600 0.071 0.000 1.049 279 K CA 1.956 58.263 56.287 0.033 0.000 0.931 279 K CB -0.105 32.402 32.500 0.011 0.000 0.714 279 K HN 0.653 nan 8.250 nan 0.000 0.440 280 S N 0.655 116.373 115.700 0.030 0.000 2.383 280 S HA -0.136 4.325 4.470 -0.014 0.000 0.227 280 S C 1.447 176.061 174.600 0.023 0.000 1.026 280 S CA 1.398 59.615 58.200 0.028 0.000 0.981 280 S CB -0.261 62.944 63.200 0.008 0.000 0.818 280 S HN 0.234 nan 8.310 nan 0.000 0.472 281 D N 0.511 120.915 120.400 0.007 0.000 2.123 281 D HA -0.106 4.526 4.640 -0.014 0.000 0.196 281 D C 1.610 177.901 176.300 -0.016 0.000 0.992 281 D CA 1.490 55.480 54.000 -0.016 0.000 0.833 281 D CB -0.640 40.148 40.800 -0.020 0.000 0.954 281 D HN 0.640 nan 8.370 nan 0.000 0.455 282 Y N 1.296 121.536 120.300 -0.100 0.000 2.242 282 Y HA -0.195 4.347 4.550 -0.013 0.000 0.291 282 Y C 2.227 178.096 175.900 -0.051 0.000 1.137 282 Y CA 1.361 59.364 58.100 -0.163 0.000 1.181 282 Y CB 0.058 38.426 38.460 -0.154 0.000 0.989 282 Y HN -0.127 nan 8.280 nan 0.000 0.527 283 Q N 0.478 120.363 119.800 0.141 0.000 2.170 283 Q HA -0.179 4.153 4.340 -0.014 0.000 0.203 283 Q C 2.236 178.266 176.000 0.050 0.000 0.976 283 Q CA 1.522 57.392 55.803 0.111 0.000 0.858 283 Q CB -0.279 28.521 28.738 0.104 0.000 0.907 283 Q HN 0.586 nan 8.270 nan 0.000 0.433 284 R N -0.021 120.472 120.500 -0.011 0.000 2.081 284 R HA -0.048 4.284 4.340 -0.014 0.000 0.235 284 R C 2.487 178.755 176.300 -0.053 0.000 1.131 284 R CA 0.869 56.948 56.100 -0.035 0.000 0.960 284 R CB -0.313 29.943 30.300 -0.073 0.000 0.856 284 R HN 0.219 nan 8.270 nan 0.000 0.436 285 L N -0.738 120.406 121.223 -0.133 0.000 2.027 285 L HA -0.209 4.122 4.340 -0.014 0.000 0.206 285 L C 2.425 179.337 176.870 0.069 0.000 1.074 285 L CA 1.309 56.090 54.840 -0.098 0.000 0.745 285 L CB -0.600 41.291 42.059 -0.280 0.000 0.898 285 L HN 0.171 nan 8.230 nan 0.000 0.433 286 Y N 1.060 121.220 120.300 -0.233 0.000 2.128 286 Y HA -0.347 4.196 4.550 -0.012 0.000 0.284 286 Y C 2.699 178.572 175.900 -0.046 0.000 1.154 286 Y CA 2.165 60.159 58.100 -0.176 0.000 1.149 286 Y CB -0.166 38.164 38.460 -0.217 0.000 0.976 286 Y HN 0.224 nan 8.280 nan 0.000 0.505 287 E N -0.563 119.683 120.200 0.078 0.000 2.070 287 E HA -0.324 4.018 4.350 -0.014 0.000 0.197 287 E C 2.189 178.726 176.600 -0.106 0.000 1.004 287 E CA 1.703 58.104 56.400 0.002 0.000 0.805 287 E CB -0.651 29.079 29.700 0.050 0.000 0.744 287 E HN 0.542 nan 8.360 nan 0.000 0.451 288 F N 0.166 119.989 119.950 -0.211 0.000 2.095 288 F HA -0.218 4.301 4.527 -0.014 0.000 0.298 288 F C 1.767 177.282 175.800 -0.475 0.000 1.104 288 F CA 1.733 59.536 58.000 -0.327 0.000 1.232 288 F CB -0.398 38.376 39.000 -0.377 0.000 0.987 288 F HN 0.035 nan 8.300 nan 0.000 0.475 289 F N -0.255 119.497 119.950 -0.330 0.000 2.146 289 F HA -0.128 4.390 4.527 -0.014 0.000 0.298 289 F C 2.196 177.629 175.800 -0.612 0.000 1.096 289 F CA 1.253 58.922 58.000 -0.552 0.000 1.275 289 F CB -1.060 37.694 39.000 -0.409 0.000 1.008 289 F HN 0.029 nan 8.300 nan 0.000 0.480 290 L N 0.157 121.101 121.223 -0.465 0.000 2.042 290 L HA -0.196 4.136 4.340 -0.014 0.000 0.210 290 L C 2.187 178.861 176.870 -0.326 0.000 1.076 290 L CA 1.914 56.493 54.840 -0.435 0.000 0.749 290 L CB -0.542 41.234 42.059 -0.471 0.000 0.893 290 L HN 0.031 nan 8.230 nan 0.000 0.432 291 E N -1.161 118.827 120.200 -0.353 0.000 2.299 291 E HA 0.013 4.355 4.350 -0.014 0.000 0.193 291 E C 2.084 178.465 176.600 -0.365 0.000 0.998 291 E CA 0.910 57.130 56.400 -0.301 0.000 0.851 291 E CB 0.244 29.797 29.700 -0.245 0.000 0.795 291 E HN 0.510 nan 8.360 nan 0.000 0.492 292 S N 0.172 115.528 115.700 -0.574 0.000 2.492 292 S HA 0.159 4.621 4.470 -0.014 0.000 0.218 292 S C 1.546 175.920 174.600 -0.377 0.000 1.016 292 S CA 0.330 58.177 58.200 -0.588 0.000 0.916 292 S CB 0.676 63.209 63.200 -1.112 0.000 0.791 292 S HN 0.217 nan 8.310 nan 0.000 0.513 293 A N 1.449 124.046 122.820 -0.371 0.000 2.532 293 A HA 0.578 4.890 4.320 -0.014 0.000 0.273 293 A C 1.815 179.382 177.584 -0.029 0.000 1.342 293 A CA 0.302 52.249 52.037 -0.149 0.000 0.929 293 A CB -0.867 18.009 19.000 -0.206 0.000 1.051 293 A HN 0.400 nan 8.150 nan 0.000 0.521 294 G N 0.612 109.378 108.800 -0.056 0.000 2.574 294 G HA2 -0.360 3.592 3.960 -0.014 0.000 0.220 294 G HA3 -0.360 3.592 3.960 -0.014 0.000 0.220 294 G C 1.388 176.298 174.900 0.017 0.000 1.173 294 G CA 1.258 46.339 45.100 -0.031 0.000 0.772 294 G HN 0.670 nan 8.290 nan 0.000 0.585 295 E N -0.042 120.195 120.200 0.060 0.000 2.077 295 E HA -0.126 4.215 4.350 -0.014 0.000 0.193 295 E C 2.516 179.205 176.600 0.148 0.000 0.989 295 E CA 0.903 57.363 56.400 0.100 0.000 0.800 295 E CB -0.103 29.669 29.700 0.120 0.000 0.746 295 E HN 0.380 nan 8.360 nan 0.000 0.452 296 I N 1.163 121.842 120.570 0.182 0.000 2.394 296 I HA -0.218 3.943 4.170 -0.014 0.000 0.251 296 I C 2.425 178.573 176.117 0.052 0.000 1.136 296 I CA 0.918 62.343 61.300 0.208 0.000 1.425 296 I CB -1.048 37.101 38.000 0.248 0.000 1.079 296 I HN 0.259 nan 8.210 nan 0.000 0.425 297 L N -0.001 121.234 121.223 0.019 0.000 2.201 297 L HA -0.129 4.203 4.340 -0.014 0.000 0.212 297 L C 2.598 179.435 176.870 -0.056 0.000 1.105 297 L CA 0.475 55.294 54.840 -0.034 0.000 0.775 297 L CB -0.461 41.568 42.059 -0.049 0.000 0.913 297 L HN 0.029 nan 8.230 nan 0.000 0.440 298 V N -0.031 119.853 119.914 -0.050 0.000 2.343 298 V HA -0.279 3.833 4.120 -0.014 0.000 0.247 298 V C 2.509 178.515 176.094 -0.147 0.000 1.051 298 V CA 2.022 64.278 62.300 -0.073 0.000 1.036 298 V CB -0.372 31.426 31.823 -0.043 0.000 0.654 298 V HN 0.443 nan 8.190 nan 0.000 0.451 299 E N 0.808 120.857 120.200 -0.251 0.000 2.106 299 E HA -0.157 4.185 4.350 -0.014 0.000 0.192 299 E C 2.113 178.546 176.600 -0.280 0.000 0.984 299 E CA 1.526 57.654 56.400 -0.452 0.000 0.806 299 E CB -0.474 28.565 29.700 -1.102 0.000 0.750 299 E HN 0.497 nan 8.360 nan 0.000 0.458 300 A N 0.539 123.252 122.820 -0.179 0.000 1.917 300 A HA -0.272 4.040 4.320 -0.014 0.000 0.219 300 A C 2.108 179.634 177.584 -0.097 0.000 1.182 300 A CA 2.117 54.084 52.037 -0.117 0.000 0.633 300 A CB -1.079 17.873 19.000 -0.081 0.000 0.819 300 A HN 0.442 nan 8.150 nan 0.000 0.448 301 D N -0.825 119.520 120.400 -0.090 0.000 2.104 301 D HA -0.149 4.483 4.640 -0.014 0.000 0.194 301 D C 1.999 178.256 176.300 -0.072 0.000 0.994 301 D CA 1.687 55.647 54.000 -0.067 0.000 0.830 301 D CB -0.035 40.730 40.800 -0.058 0.000 0.959 301 D HN 0.501 nan 8.370 nan 0.000 0.452 302 K N -0.399 119.941 120.400 -0.100 0.000 2.148 302 K HA -0.018 4.294 4.320 -0.014 0.000 0.204 302 K C 1.932 178.482 176.600 -0.082 0.000 1.050 302 K CA 0.540 56.771 56.287 -0.093 0.000 0.942 302 K CB 0.010 32.436 32.500 -0.123 0.000 0.724 302 K HN 0.244 nan 8.250 nan 0.000 0.446 303 L N 0.057 121.222 121.223 -0.097 0.000 2.552 303 L HA 0.039 4.371 4.340 -0.014 0.000 0.227 303 L C 0.758 177.599 176.870 -0.049 0.000 1.146 303 L CA 0.327 55.123 54.840 -0.073 0.000 0.858 303 L CB -0.221 41.785 42.059 -0.087 0.000 0.969 303 L HN 0.432 nan 8.230 nan 0.000 0.451 304 G N 1.369 110.141 108.800 -0.045 0.000 2.248 304 G HA2 -0.261 3.691 3.960 -0.014 0.000 0.263 304 G HA3 -0.261 3.691 3.960 -0.014 0.000 0.263 304 G C -0.213 174.673 174.900 -0.024 0.000 1.082 304 G CA -0.175 44.908 45.100 -0.028 0.000 0.863 304 G HN 0.292 nan 8.290 nan 0.000 0.495 305 I N 1.076 121.625 120.570 -0.035 0.000 2.433 305 I HA 0.462 4.624 4.170 -0.014 0.000 0.292 305 I C 1.017 177.118 176.117 -0.028 0.000 1.001 305 I CA -0.698 60.581 61.300 -0.034 0.000 1.119 305 I CB 1.992 39.959 38.000 -0.055 0.000 1.289 305 I HN 0.364 nan 8.210 nan 0.000 0.438 306 S N 5.228 120.922 115.700 -0.010 0.000 2.573 306 S HA 0.137 4.598 4.470 -0.014 0.000 0.277 306 S C 1.185 175.776 174.600 -0.015 0.000 1.346 306 S CA -0.292 57.912 58.200 0.006 0.000 1.034 306 S CB 1.129 64.360 63.200 0.052 0.000 0.879 306 S HN 0.794 nan 8.310 nan 0.000 0.528 307 R N 1.105 121.602 120.500 -0.003 0.000 2.096 307 R HA -0.191 4.141 4.340 -0.014 0.000 0.240 307 R C 2.358 178.653 176.300 -0.009 0.000 1.139 307 R CA 2.084 58.174 56.100 -0.017 0.000 0.952 307 R CB -0.479 29.818 30.300 -0.006 0.000 0.854 307 R HN 0.961 nan 8.270 nan 0.000 0.436 308 E N 0.150 120.384 120.200 0.057 0.000 2.031 308 E HA -0.271 4.071 4.350 -0.014 0.000 0.193 308 E C 1.878 178.484 176.600 0.009 0.000 0.994 308 E CA 1.648 58.132 56.400 0.139 0.000 0.800 308 E CB -0.068 29.788 29.700 0.261 0.000 0.752 308 E HN 0.453 nan 8.360 nan 0.000 0.447 309 E N -0.047 120.041 120.200 -0.186 0.000 2.077 309 E HA -0.218 4.124 4.350 -0.014 0.000 0.193 309 E C 1.941 178.396 176.600 -0.242 0.000 0.989 309 E CA 1.174 57.254 56.400 -0.533 0.000 0.800 309 E CB -0.206 29.231 29.700 -0.439 0.000 0.746 309 E HN 0.358 nan 8.360 nan 0.000 0.452 310 A N 0.179 122.917 122.820 -0.137 0.000 1.883 310 A HA -0.218 4.094 4.320 -0.014 0.000 0.217 310 A C 2.418 179.942 177.584 -0.100 0.000 1.186 310 A CA 2.251 54.228 52.037 -0.098 0.000 0.624 310 A CB -1.114 17.838 19.000 -0.079 0.000 0.822 310 A HN 0.374 nan 8.150 nan 0.000 0.444 311 T N -0.799 113.674 114.554 -0.134 0.000 2.708 311 T HA -0.127 4.214 4.350 -0.014 0.000 0.266 311 T C 1.818 176.402 174.700 -0.193 0.000 1.037 311 T CA 1.435 63.393 62.100 -0.237 0.000 1.146 311 T CB -0.513 68.087 68.868 -0.447 0.000 0.865 311 T HN 0.604 nan 8.240 nan 0.000 0.435 312 H N 1.483 120.598 119.070 0.076 0.000 2.387 312 H HA -0.001 4.547 4.556 -0.014 0.000 0.299 312 H C 2.373 177.744 175.328 0.072 0.000 1.099 312 H CA 1.051 57.191 56.048 0.153 0.000 1.315 312 H CB -0.319 29.549 29.762 0.176 0.000 1.380 312 H HN 0.349 nan 8.280 nan 0.000 0.513 313 N N 0.649 119.403 118.700 0.090 0.000 2.188 313 N HA -0.080 4.651 4.740 -0.014 0.000 0.184 313 N C 2.204 177.743 175.510 0.048 0.000 1.018 313 N CA 0.438 53.527 53.050 0.065 0.000 0.858 313 N CB 0.000 38.477 38.487 -0.018 0.000 0.989 313 N HN 0.282 nan 8.380 nan 0.000 0.426 314 L N 1.071 122.264 121.223 -0.050 0.000 2.056 314 L HA -0.121 4.211 4.340 -0.014 0.000 0.207 314 L C 2.536 179.190 176.870 -0.361 0.000 1.078 314 L CA 0.653 55.441 54.840 -0.088 0.000 0.749 314 L CB -0.468 41.569 42.059 -0.037 0.000 0.901 314 L HN 0.158 nan 8.230 nan 0.000 0.433 315 L N -0.858 119.959 121.223 -0.677 0.000 1.990 315 L HA -0.307 4.025 4.340 -0.014 0.000 0.213 315 L C 2.567 179.265 176.870 -0.287 0.000 1.072 315 L CA 1.728 55.929 54.840 -1.065 0.000 0.755 315 L CB -0.322 41.312 42.059 -0.709 0.000 0.889 315 L HN 0.101 nan 8.230 nan 0.000 0.432 316 F N 0.240 120.169 119.950 -0.035 0.000 2.102 316 F HA -0.242 4.276 4.527 -0.015 0.000 0.298 316 F C 2.383 178.360 175.800 0.296 0.000 1.105 316 F CA 1.666 59.838 58.000 0.287 0.000 1.239 316 F CB -0.302 38.876 39.000 0.296 0.000 0.991 316 F HN 0.180 nan 8.300 nan 0.000 0.474 317 A N -0.986 122.078 122.820 0.407 0.000 1.930 317 A HA -0.140 4.172 4.320 -0.014 0.000 0.217 317 A C 2.123 179.898 177.584 0.318 0.000 1.175 317 A CA 2.144 54.384 52.037 0.339 0.000 0.627 317 A CB -1.230 17.887 19.000 0.194 0.000 0.815 317 A HN 0.425 nan 8.150 nan 0.000 0.443 318 T N -1.366 113.358 114.554 0.283 0.000 2.851 318 T HA -0.098 4.244 4.350 -0.014 0.000 0.262 318 T C 1.884 176.857 174.700 0.454 0.000 1.043 318 T CA 1.510 63.872 62.100 0.438 0.000 1.140 318 T CB -0.405 68.828 68.868 0.608 0.000 0.872 318 T HN 0.569 nan 8.240 nan 0.000 0.446 319 C N 0.022 119.541 119.300 0.365 0.000 2.541 319 C HA 0.320 4.772 4.460 -0.014 0.000 0.284 319 C C 2.247 177.536 174.990 0.498 0.000 1.341 319 C CA -0.563 58.699 59.018 0.407 0.000 1.732 319 C CB -1.063 26.817 27.740 0.233 0.000 2.126 319 C HN 0.544 nan 8.230 nan 0.000 0.505 320 F N 2.293 122.360 119.950 0.195 0.000 2.104 320 F HA 0.015 4.533 4.527 -0.014 0.000 0.288 320 F C 2.097 177.946 175.800 0.081 0.000 1.107 320 F CA 1.892 59.876 58.000 -0.027 0.000 1.208 320 F CB -0.488 37.969 39.000 -0.906 0.000 1.033 320 F HN 0.164 nan 8.300 nan 0.000 0.478 321 N N -0.689 118.267 118.700 0.425 0.000 2.039 321 N HA -0.145 4.587 4.740 -0.014 0.000 0.193 321 N C 1.556 177.251 175.510 0.309 0.000 1.044 321 N CA 2.306 55.598 53.050 0.403 0.000 0.847 321 N CB -0.550 38.194 38.487 0.427 0.000 1.030 321 N HN 0.223 nan 8.380 nan 0.000 0.422 322 T N -0.687 114.075 114.554 0.348 0.000 2.706 322 T HA -0.107 4.235 4.350 -0.014 0.000 0.255 322 T C 1.382 176.264 174.700 0.303 0.000 1.048 322 T CA 0.740 63.047 62.100 0.345 0.000 1.153 322 T CB -0.617 68.490 68.868 0.397 0.000 0.865 322 T HN 0.384 nan 8.240 nan 0.000 0.414 323 W N 1.960 123.363 121.300 0.171 0.000 2.358 323 W HA -0.002 4.649 4.660 -0.014 0.000 0.303 323 W C 2.424 178.973 176.519 0.050 0.000 1.208 323 W CA 1.319 58.741 57.345 0.128 0.000 1.274 323 W CB -0.742 28.859 29.460 0.235 0.000 1.138 323 W HN 0.300 nan 8.180 nan 0.000 0.515 324 G N 0.150 109.111 108.800 0.267 0.000 2.418 324 G HA2 -0.230 3.722 3.960 -0.014 0.000 0.217 324 G HA3 -0.230 3.722 3.960 -0.014 0.000 0.217 324 G C 1.665 176.475 174.900 -0.151 0.000 1.158 324 G CA 1.142 46.217 45.100 -0.042 0.000 0.771 324 G HN 0.503 nan 8.290 nan 0.000 0.545 325 G N 0.676 109.453 108.800 -0.039 0.000 2.418 325 G HA2 -0.181 3.770 3.960 -0.014 0.000 0.217 325 G HA3 -0.181 3.770 3.960 -0.014 0.000 0.217 325 G C 1.895 176.723 174.900 -0.120 0.000 1.158 325 G CA 0.953 46.047 45.100 -0.011 0.000 0.771 325 G HN 0.423 nan 8.290 nan 0.000 0.545 326 M N 0.061 119.526 119.600 -0.226 0.000 2.229 326 M HA 0.032 4.504 4.480 -0.014 0.000 0.264 326 M C 2.443 178.453 176.300 -0.485 0.000 1.063 326 M CA 1.294 56.301 55.300 -0.488 0.000 1.114 326 M CB -0.136 32.090 32.600 -0.624 0.000 1.387 326 M HN 0.214 nan 8.290 nan 0.000 0.420 327 K N 1.184 121.274 120.400 -0.517 0.000 2.147 327 K HA -0.136 4.176 4.320 -0.014 0.000 0.205 327 K C 1.506 177.976 176.600 -0.217 0.000 1.049 327 K CA 1.292 57.280 56.287 -0.499 0.000 0.936 327 K CB -0.015 32.032 32.500 -0.755 0.000 0.722 327 K HN 0.312 nan 8.250 nan 0.000 0.446 328 I N 0.276 120.759 120.570 -0.145 0.000 2.339 328 I HA -0.179 3.983 4.170 -0.014 0.000 0.245 328 I C 2.174 178.309 176.117 0.030 0.000 1.096 328 I CA 0.228 61.511 61.300 -0.029 0.000 1.408 328 I CB -0.176 37.825 38.000 0.002 0.000 1.092 328 I HN 0.146 nan 8.210 nan 0.000 0.423 329 L N 0.476 121.710 121.223 0.019 0.000 2.017 329 L HA -0.176 4.156 4.340 -0.014 0.000 0.208 329 L C 2.272 179.294 176.870 0.254 0.000 1.073 329 L CA 2.057 56.962 54.840 0.108 0.000 0.745 329 L CB -0.665 41.437 42.059 0.073 0.000 0.894 329 L HN 0.009 nan 8.230 nan 0.000 0.432 330 F N 0.221 120.128 119.950 -0.071 0.000 2.113 330 F HA -0.008 4.511 4.527 -0.013 0.000 0.297 330 F C -0.168 175.650 175.800 0.030 0.000 1.103 330 F CA 0.779 58.714 58.000 -0.109 0.000 1.248 330 F CB -2.575 36.228 39.000 -0.329 0.000 0.999 330 F HN 0.183 nan 8.300 nan 0.000 0.475 331 P HA -0.146 nan 4.420 nan 0.000 0.216 331 P C 1.048 178.373 177.300 0.043 0.000 1.150 331 P CA 1.774 64.961 63.100 0.146 0.000 0.837 331 P CB -0.204 31.630 31.700 0.224 0.000 0.786 332 N N -1.313 117.440 118.700 0.089 0.000 2.188 332 N HA -0.076 4.656 4.740 -0.014 0.000 0.184 332 N C 1.729 177.267 175.510 0.047 0.000 1.018 332 N CA 0.955 54.047 53.050 0.070 0.000 0.858 332 N CB -0.334 38.214 38.487 0.102 0.000 0.989 332 N HN 0.109 nan 8.380 nan 0.000 0.426 333 M N 0.261 119.916 119.600 0.091 0.000 2.086 333 M HA -0.141 4.330 4.480 -0.014 0.000 0.261 333 M C 2.113 178.436 176.300 0.038 0.000 1.067 333 M CA 1.192 56.547 55.300 0.092 0.000 1.116 333 M CB -0.217 32.489 32.600 0.175 0.000 1.348 333 M HN 0.013 nan 8.290 nan 0.000 0.407 334 V N 0.669 120.572 119.914 -0.018 0.000 2.343 334 V HA -0.293 3.818 4.120 -0.014 0.000 0.247 334 V C 2.369 178.445 176.094 -0.030 0.000 1.051 334 V CA 1.945 64.167 62.300 -0.131 0.000 1.036 334 V CB -0.804 30.700 31.823 -0.532 0.000 0.654 334 V HN 0.481 nan 8.190 nan 0.000 0.451 335 K N -0.189 120.163 120.400 -0.080 0.000 2.002 335 K HA -0.204 4.108 4.320 -0.014 0.000 0.209 335 K C 2.459 178.990 176.600 -0.114 0.000 1.048 335 K CA 1.388 57.634 56.287 -0.068 0.000 0.930 335 K CB -0.085 32.384 32.500 -0.052 0.000 0.714 335 K HN 0.222 nan 8.250 nan 0.000 0.438 336 R N 0.595 120.964 120.500 -0.218 0.000 2.073 336 R HA -0.003 4.329 4.340 -0.014 0.000 0.229 336 R C 2.377 178.324 176.300 -0.589 0.000 1.120 336 R CA 1.089 56.849 56.100 -0.565 0.000 0.967 336 R CB -0.628 29.149 30.300 -0.871 0.000 0.862 336 R HN 0.363 nan 8.270 nan 0.000 0.436 337 I N 0.111 120.536 120.570 -0.241 0.000 2.252 337 I HA -0.160 4.002 4.170 -0.014 0.000 0.245 337 I C 2.487 178.688 176.117 0.139 0.000 1.102 337 I CA 1.450 62.765 61.300 0.025 0.000 1.385 337 I CB -0.762 37.378 38.000 0.233 0.000 1.064 337 I HN 0.222 nan 8.210 nan 0.000 0.414 338 G N 0.932 109.823 108.800 0.152 0.000 2.476 338 G HA2 -0.261 3.691 3.960 -0.014 0.000 0.218 338 G HA3 -0.261 3.691 3.960 -0.014 0.000 0.218 338 G C 1.805 176.675 174.900 -0.049 0.000 1.164 338 G CA 0.612 45.751 45.100 0.064 0.000 0.768 338 G HN 0.314 nan 8.290 nan 0.000 0.560 339 R N 0.439 120.876 120.500 -0.106 0.000 2.189 339 R HA 0.114 4.446 4.340 -0.014 0.000 0.223 339 R C 2.898 179.089 176.300 -0.181 0.000 1.092 339 R CA 0.745 56.752 56.100 -0.155 0.000 0.989 339 R CB -0.237 29.956 30.300 -0.179 0.000 0.876 339 R HN 0.364 nan 8.270 nan 0.000 0.457 340 A N 1.011 123.726 122.820 -0.175 0.000 2.070 340 A HA 0.117 4.429 4.320 -0.014 0.000 0.220 340 A C 1.058 178.514 177.584 -0.213 0.000 1.159 340 A CA 1.214 53.182 52.037 -0.114 0.000 0.656 340 A CB -0.353 18.662 19.000 0.026 0.000 0.800 340 A HN 0.469 nan 8.150 nan 0.000 0.453 341 G N -2.844 105.720 108.800 -0.393 0.000 2.663 341 G HA2 -0.164 3.788 3.960 -0.014 0.000 0.686 341 G HA3 -0.164 3.788 3.960 -0.014 0.000 0.686 341 G C 0.056 174.514 174.900 -0.737 0.000 1.288 341 G CA 0.081 44.860 45.100 -0.536 0.000 0.836 341 G HN 0.558 nan 8.290 nan 0.000 0.584 342 H N 0.043 118.778 119.070 -0.558 0.000 2.462 342 H HA -0.060 4.487 4.556 -0.014 0.000 0.292 342 H C 2.674 177.844 175.328 -0.264 0.000 1.049 342 H CA 1.290 57.069 56.048 -0.448 0.000 1.334 342 H CB 0.252 29.894 29.762 -0.200 0.000 1.404 342 H HN 0.343 nan 8.280 nan 0.000 0.544 343 Q N 0.575 120.313 119.800 -0.103 0.000 2.084 343 Q HA -0.101 4.231 4.340 -0.014 0.000 0.202 343 Q C 2.666 178.607 176.000 -0.097 0.000 0.978 343 Q CA 0.808 56.564 55.803 -0.078 0.000 0.844 343 Q CB -0.419 28.274 28.738 -0.075 0.000 0.898 343 Q HN 0.350 nan 8.270 nan 0.000 0.426 344 V N 0.643 120.476 119.914 -0.135 0.000 2.343 344 V HA -0.276 3.835 4.120 -0.014 0.000 0.247 344 V C 2.041 178.064 176.094 -0.118 0.000 1.051 344 V CA 1.954 64.189 62.300 -0.108 0.000 1.036 344 V CB -0.745 31.038 31.823 -0.068 0.000 0.654 344 V HN 0.479 nan 8.190 nan 0.000 0.451 345 H N 0.005 118.948 119.070 -0.211 0.000 2.319 345 H HA -0.152 4.396 4.556 -0.014 0.000 0.299 345 H C 2.375 177.507 175.328 -0.326 0.000 1.092 345 H CA 1.399 57.240 56.048 -0.344 0.000 1.302 345 H CB -0.020 29.736 29.762 -0.011 0.000 1.373 345 H HN 0.398 nan 8.280 nan 0.000 0.497 346 N N 0.862 119.550 118.700 -0.019 0.000 2.104 346 N HA -0.118 4.614 4.740 -0.014 0.000 0.190 346 N C 1.883 177.336 175.510 -0.094 0.000 1.024 346 N CA 0.989 54.016 53.050 -0.038 0.000 0.853 346 N CB -0.236 38.239 38.487 -0.018 0.000 1.008 346 N HN 0.358 nan 8.380 nan 0.000 0.424 347 R N 0.287 120.716 120.500 -0.118 0.000 2.092 347 R HA 0.057 4.389 4.340 -0.014 0.000 0.231 347 R C 2.235 178.434 176.300 -0.168 0.000 1.119 347 R CA 0.684 56.713 56.100 -0.118 0.000 0.970 347 R CB -0.334 29.906 30.300 -0.100 0.000 0.864 347 R HN 0.202 nan 8.270 nan 0.000 0.440 348 L N 0.044 121.086 121.223 -0.301 0.000 2.027 348 L HA -0.148 4.184 4.340 -0.014 0.000 0.206 348 L C 2.679 179.373 176.870 -0.294 0.000 1.074 348 L CA 1.282 55.881 54.840 -0.403 0.000 0.745 348 L CB -0.558 40.988 42.059 -0.855 0.000 0.898 348 L HN 0.243 nan 8.230 nan 0.000 0.433 349 A N -0.088 122.569 122.820 -0.271 0.000 1.908 349 A HA -0.249 4.063 4.320 -0.014 0.000 0.218 349 A C 2.153 179.713 177.584 -0.039 0.000 1.181 349 A CA 1.884 53.898 52.037 -0.037 0.000 0.627 349 A CB -0.495 18.541 19.000 0.059 0.000 0.818 349 A HN 0.456 nan 8.150 nan 0.000 0.445 350 E N -0.712 119.452 120.200 -0.059 0.000 2.051 350 E HA -0.225 4.117 4.350 -0.014 0.000 0.192 350 E C 2.121 178.696 176.600 -0.042 0.000 0.991 350 E CA 1.348 57.722 56.400 -0.043 0.000 0.799 350 E CB -0.157 29.517 29.700 -0.044 0.000 0.748 350 E HN 0.831 nan 8.360 nan 0.000 0.449 351 E N 0.871 121.036 120.200 -0.058 0.000 2.031 351 E HA -0.214 4.128 4.350 -0.014 0.000 0.193 351 E C 2.123 178.701 176.600 -0.036 0.000 0.994 351 E CA 1.112 57.483 56.400 -0.047 0.000 0.800 351 E CB -0.089 29.576 29.700 -0.059 0.000 0.752 351 E HN 0.206 nan 8.360 nan 0.000 0.447 352 I N 0.561 121.108 120.570 -0.039 0.000 2.179 352 I HA -0.274 3.888 4.170 -0.014 0.000 0.242 352 I C 2.811 178.919 176.117 -0.015 0.000 1.088 352 I CA 1.275 62.562 61.300 -0.022 0.000 1.357 352 I CB -0.237 37.760 38.000 -0.004 0.000 1.051 352 I HN 0.080 nan 8.210 nan 0.000 0.409 353 R N 0.513 121.005 120.500 -0.015 0.000 2.081 353 R HA -0.140 4.191 4.340 -0.014 0.000 0.235 353 R C 2.576 178.868 176.300 -0.014 0.000 1.131 353 R CA 1.827 57.918 56.100 -0.015 0.000 0.960 353 R CB -0.457 29.833 30.300 -0.016 0.000 0.856 353 R HN 0.479 nan 8.270 nan 0.000 0.436 354 S N 0.226 115.916 115.700 -0.016 0.000 2.383 354 S HA -0.067 4.395 4.470 -0.014 0.000 0.227 354 S C 2.137 176.731 174.600 -0.010 0.000 1.026 354 S CA 1.024 59.216 58.200 -0.013 0.000 0.981 354 S CB -0.394 62.796 63.200 -0.015 0.000 0.818 354 S HN 0.046 nan 8.310 nan 0.000 0.472 355 V N 2.227 122.135 119.914 -0.010 0.000 2.307 355 V HA -0.093 4.019 4.120 -0.014 0.000 0.245 355 V C 2.478 178.572 176.094 -0.000 0.000 1.045 355 V CA 1.852 64.149 62.300 -0.005 0.000 1.024 355 V CB -0.721 31.099 31.823 -0.005 0.000 0.651 355 V HN 0.489 nan 8.190 nan 0.000 0.449 356 I N -0.190 120.379 120.570 -0.001 0.000 2.286 356 I HA -0.259 3.902 4.170 -0.014 0.000 0.248 356 I C 2.564 178.682 176.117 0.002 0.000 1.115 356 I CA 1.677 62.980 61.300 0.005 0.000 1.392 356 I CB -0.392 37.610 38.000 0.004 0.000 1.065 356 I HN 0.281 nan 8.210 nan 0.000 0.418 357 K N 1.044 121.442 120.400 -0.003 0.000 2.057 357 K HA -0.209 4.103 4.320 -0.014 0.000 0.207 357 K C 2.320 178.918 176.600 -0.003 0.000 1.049 357 K CA 1.878 58.162 56.287 -0.004 0.000 0.931 357 K CB -0.108 32.387 32.500 -0.007 0.000 0.714 357 K HN 0.344 nan 8.250 nan 0.000 0.440 358 S N 0.159 115.857 115.700 -0.003 0.000 2.442 358 S HA -0.135 4.327 4.470 -0.014 0.000 0.236 358 S C 1.381 175.980 174.600 -0.001 0.000 1.007 358 S CA 1.167 59.366 58.200 -0.002 0.000 0.965 358 S CB -0.268 62.931 63.200 -0.002 0.000 0.773 358 S HN 0.354 nan 8.310 nan 0.000 0.504 359 N N 0.528 119.229 118.700 0.001 0.000 2.279 359 N HA 0.195 4.927 4.740 -0.014 0.000 0.226 359 N C 0.753 176.265 175.510 0.002 0.000 1.126 359 N CA 0.491 53.542 53.050 0.002 0.000 0.846 359 N CB 0.087 38.578 38.487 0.007 0.000 1.050 359 N HN 0.633 nan 8.380 nan 0.000 0.502 360 G N 0.473 109.274 108.800 0.001 0.000 2.198 360 G HA2 -0.297 3.655 3.960 -0.014 0.000 0.260 360 G HA3 -0.297 3.655 3.960 -0.014 0.000 0.260 360 G C 0.867 175.769 174.900 0.004 0.000 1.025 360 G CA 0.393 45.493 45.100 0.001 0.000 0.769 360 G HN 0.634 nan 8.290 nan 0.000 0.507 361 G N -1.671 107.132 108.800 0.005 0.000 2.184 361 G HA2 -0.247 3.705 3.960 -0.014 0.000 0.264 361 G HA3 -0.247 3.705 3.960 -0.014 0.000 0.264 361 G C 0.067 174.979 174.900 0.019 0.000 0.975 361 G CA 0.777 45.883 45.100 0.009 0.000 0.642 361 G HN 0.952 nan 8.290 nan 0.000 0.536 362 E N 0.047 120.258 120.200 0.019 0.000 2.115 362 E HA 0.438 4.780 4.350 -0.014 0.000 0.282 362 E C -0.036 176.589 176.600 0.042 0.000 0.987 362 E CA -0.837 55.579 56.400 0.026 0.000 0.797 362 E CB 1.735 31.439 29.700 0.007 0.000 1.086 362 E HN 0.272 nan 8.360 nan 0.000 0.397 363 L N 4.144 125.418 121.223 0.085 0.000 2.315 363 L HA 0.193 4.525 4.340 -0.014 0.000 0.283 363 L C 0.049 177.018 176.870 0.164 0.000 1.089 363 L CA 0.393 55.324 54.840 0.151 0.000 0.833 363 L CB 0.342 42.521 42.059 0.201 0.000 1.170 363 L HN 0.537 nan 8.230 nan 0.000 0.442 364 T N 1.243 115.859 114.554 0.104 0.000 2.838 364 T HA 0.330 4.671 4.350 -0.014 0.000 0.292 364 T C 0.814 175.538 174.700 0.041 0.000 1.113 364 T CA -0.710 61.333 62.100 -0.094 0.000 1.008 364 T CB 1.044 69.846 68.868 -0.110 0.000 1.259 364 T HN 0.505 nan 8.240 nan 0.000 0.520 365 M N 1.386 120.940 119.600 -0.076 0.000 2.108 365 M HA 0.148 4.619 4.480 -0.014 0.000 0.261 365 M C 2.237 178.568 176.300 0.051 0.000 1.066 365 M CA 2.509 57.855 55.300 0.077 0.000 1.107 365 M CB -1.109 31.501 32.600 0.017 0.000 1.356 365 M HN 0.926 nan 8.290 nan 0.000 0.406 366 G N -1.177 107.628 108.800 0.008 0.000 2.408 366 G HA2 -0.091 3.861 3.960 -0.014 0.000 0.217 366 G HA3 -0.091 3.861 3.960 -0.014 0.000 0.217 366 G C 1.544 176.456 174.900 0.020 0.000 1.150 366 G CA 0.897 46.004 45.100 0.011 0.000 0.776 366 G HN 0.637 nan 8.290 nan 0.000 0.542 367 A N 1.023 123.858 122.820 0.026 0.000 1.877 367 A HA 0.009 4.321 4.320 -0.014 0.000 0.216 367 A C 2.374 179.976 177.584 0.030 0.000 1.186 367 A CA 1.304 53.357 52.037 0.028 0.000 0.620 367 A CB -0.386 18.636 19.000 0.037 0.000 0.822 367 A HN 0.373 nan 8.150 nan 0.000 0.443 368 I N -0.263 120.336 120.570 0.049 0.000 2.264 368 I HA -0.230 3.931 4.170 -0.014 0.000 0.248 368 I C 2.215 178.338 176.117 0.010 0.000 1.111 368 I CA 1.208 62.522 61.300 0.023 0.000 1.382 368 I CB -0.411 37.608 38.000 0.033 0.000 1.060 368 I HN 0.274 nan 8.210 nan 0.000 0.418 369 E N 1.119 121.333 120.200 0.023 0.000 2.267 369 E HA -0.197 4.144 4.350 -0.014 0.000 0.197 369 E C 1.950 178.562 176.600 0.020 0.000 0.998 369 E CA 1.028 57.443 56.400 0.024 0.000 0.830 369 E CB -0.166 29.552 29.700 0.029 0.000 0.751 369 E HN 0.504 nan 8.360 nan 0.000 0.491 370 K N -0.273 120.135 120.400 0.014 0.000 2.366 370 K HA 0.108 4.419 4.320 -0.014 0.000 0.198 370 K C 0.775 177.377 176.600 0.003 0.000 1.044 370 K CA 0.235 56.528 56.287 0.009 0.000 0.973 370 K CB 0.087 32.591 32.500 0.006 0.000 0.767 370 K HN 0.078 nan 8.250 nan 0.000 0.475 371 M N 1.555 121.153 119.600 -0.003 0.000 3.213 371 M HA 0.060 4.532 4.480 -0.014 0.000 0.275 371 M C 0.343 176.636 176.300 -0.011 0.000 1.424 371 M CA 0.127 55.418 55.300 -0.015 0.000 1.561 371 M CB 0.366 32.949 32.600 -0.028 0.000 1.109 371 M HN 0.065 nan 8.290 nan 0.000 0.552 372 E N 0.887 121.089 120.200 0.002 0.000 2.051 372 E HA -0.214 4.128 4.350 -0.014 0.000 0.192 372 E C 1.767 178.380 176.600 0.021 0.000 0.991 372 E CA 1.137 57.551 56.400 0.023 0.000 0.799 372 E CB 0.070 29.786 29.700 0.027 0.000 0.748 372 E HN 0.545 nan 8.360 nan 0.000 0.449 373 L N 1.075 122.295 121.223 -0.005 0.000 2.093 373 L HA -0.123 4.208 4.340 -0.014 0.000 0.208 373 L C 2.208 179.066 176.870 -0.021 0.000 1.085 373 L CA 1.809 56.641 54.840 -0.014 0.000 0.755 373 L CB -0.622 41.411 42.059 -0.045 0.000 0.904 373 L HN 0.025 nan 8.230 nan 0.000 0.435 374 T N -0.326 114.203 114.554 -0.041 0.000 2.708 374 T HA -0.202 4.140 4.350 -0.014 0.000 0.266 374 T C 1.869 176.523 174.700 -0.077 0.000 1.037 374 T CA 1.784 63.850 62.100 -0.056 0.000 1.146 374 T CB -0.154 68.675 68.868 -0.065 0.000 0.865 374 T HN 0.348 nan 8.240 nan 0.000 0.435 375 K N 0.958 121.309 120.400 -0.081 0.000 2.063 375 K HA -0.070 4.242 4.320 -0.014 0.000 0.208 375 K C 2.771 179.297 176.600 -0.124 0.000 1.048 375 K CA 1.391 57.576 56.287 -0.169 0.000 0.928 375 K CB -0.333 32.121 32.500 -0.076 0.000 0.713 375 K HN 0.189 nan 8.250 nan 0.000 0.442 376 S N 0.659 116.408 115.700 0.081 0.000 2.368 376 S HA -0.105 4.357 4.470 -0.014 0.000 0.225 376 S C 2.044 176.752 174.600 0.180 0.000 1.030 376 S CA 0.956 59.310 58.200 0.257 0.000 0.999 376 S CB -0.144 63.177 63.200 0.203 0.000 0.844 376 S HN 0.082 nan 8.310 nan 0.000 0.459 377 V N 1.430 121.381 119.914 0.061 0.000 2.343 377 V HA -0.124 3.988 4.120 -0.014 0.000 0.247 377 V C 2.458 178.611 176.094 0.098 0.000 1.051 377 V CA 1.779 64.120 62.300 0.068 0.000 1.036 377 V CB -0.612 31.265 31.823 0.091 0.000 0.654 377 V HN 0.418 nan 8.190 nan 0.000 0.451 378 V N -1.166 118.741 119.914 -0.013 0.000 2.295 378 V HA -0.264 3.848 4.120 -0.014 0.000 0.246 378 V C 2.235 178.300 176.094 -0.049 0.000 1.049 378 V CA 2.025 64.277 62.300 -0.079 0.000 1.024 378 V CB -0.771 30.907 31.823 -0.241 0.000 0.648 378 V HN 0.508 nan 8.190 nan 0.000 0.447 379 Y N 0.604 120.874 120.300 -0.051 0.000 2.207 379 Y HA -0.212 4.329 4.550 -0.014 0.000 0.287 379 Y C 2.558 178.443 175.900 -0.025 0.000 1.156 379 Y CA 1.715 59.709 58.100 -0.176 0.000 1.182 379 Y CB -0.612 37.525 38.460 -0.539 0.000 0.979 379 Y HN 0.332 nan 8.280 nan 0.000 0.521 380 E N -0.623 119.743 120.200 0.278 0.000 2.150 380 E HA -0.130 4.211 4.350 -0.014 0.000 0.193 380 E C 2.123 178.861 176.600 0.229 0.000 0.985 380 E CA 1.263 57.767 56.400 0.172 0.000 0.814 380 E CB -0.490 29.043 29.700 -0.278 0.000 0.752 380 E HN 0.402 nan 8.360 nan 0.000 0.466 381 C N -0.053 119.453 119.300 0.343 0.000 2.429 381 C HA -0.039 4.413 4.460 -0.014 0.000 0.277 381 C C 2.536 177.694 174.990 0.280 0.000 1.262 381 C CA 0.614 59.892 59.018 0.433 0.000 1.733 381 C CB -1.061 26.851 27.740 0.285 0.000 2.010 381 C HN 0.448 nan 8.230 nan 0.000 0.483 382 L N 0.239 121.561 121.223 0.164 0.000 2.141 382 L HA -0.095 4.237 4.340 -0.014 0.000 0.209 382 L C 2.865 179.855 176.870 0.200 0.000 1.094 382 L CA 1.207 56.115 54.840 0.114 0.000 0.763 382 L CB -0.677 41.363 42.059 -0.031 0.000 0.908 382 L HN 0.348 nan 8.230 nan 0.000 0.437 383 R N -0.165 120.458 120.500 0.205 0.000 2.062 383 R HA -0.171 4.161 4.340 -0.014 0.000 0.229 383 R C 2.370 178.742 176.300 0.120 0.000 1.128 383 R CA 1.488 57.673 56.100 0.142 0.000 0.960 383 R CB -0.258 30.105 30.300 0.105 0.000 0.855 383 R HN 0.216 nan 8.270 nan 0.000 0.432 384 F N 0.825 120.822 119.950 0.078 0.000 2.206 384 F HA 0.004 4.523 4.527 -0.014 0.000 0.298 384 F C 0.592 176.447 175.800 0.091 0.000 1.090 384 F CA 1.133 59.191 58.000 0.097 0.000 1.323 384 F CB 0.390 39.547 39.000 0.261 0.000 1.028 384 F HN -0.002 nan 8.300 nan 0.000 0.492 385 E N 0.563 120.905 120.200 0.237 0.000 3.352 385 E HA 0.241 4.583 4.350 -0.014 0.000 0.254 385 E C -2.565 174.109 176.600 0.124 0.000 1.229 385 E CA -2.457 54.033 56.400 0.149 0.000 0.949 385 E CB 0.589 30.448 29.700 0.265 0.000 1.373 385 E HN -0.059 nan 8.360 nan 0.000 0.392 386 P HA -0.019 nan 4.420 nan 0.000 0.261 386 P C -2.182 175.194 177.300 0.127 0.000 1.183 386 P CA -0.843 62.335 63.100 0.130 0.000 0.761 386 P CB 0.549 32.293 31.700 0.073 0.000 0.785 387 P HA -0.088 nan 4.420 nan 0.000 0.217 387 P C 0.007 177.399 177.300 0.153 0.000 1.150 387 P CA 1.201 64.381 63.100 0.133 0.000 0.832 387 P CB 0.263 32.031 31.700 0.113 0.000 0.787 388 V N 0.662 120.696 119.914 0.201 0.000 2.313 388 V HA 0.142 4.253 4.120 -0.014 0.000 0.278 388 V C 1.328 177.539 176.094 0.194 0.000 1.017 388 V CA 0.092 62.520 62.300 0.212 0.000 0.823 388 V CB 0.788 32.761 31.823 0.250 0.000 1.010 388 V HN 0.125 nan 8.190 nan 0.000 0.443 389 T N 0.945 115.609 114.554 0.183 0.000 3.037 389 T HA 0.321 4.663 4.350 -0.014 0.000 0.251 389 T C 0.702 175.487 174.700 0.142 0.000 1.079 389 T CA 0.552 62.698 62.100 0.077 0.000 1.067 389 T CB 0.456 69.343 68.868 0.032 0.000 0.948 389 T HN 0.692 nan 8.240 nan 0.000 0.496 390 A N 1.371 124.360 122.820 0.281 0.000 2.256 390 A HA 0.748 5.060 4.320 -0.014 0.000 0.317 390 A C -0.664 177.060 177.584 0.233 0.000 1.318 390 A CA -0.703 51.522 52.037 0.312 0.000 0.894 390 A CB 0.809 20.182 19.000 0.622 0.000 1.165 390 A HN 0.338 nan 8.150 nan 0.000 0.525 391 Q N 0.805 120.590 119.800 -0.026 0.000 2.342 391 Q HA 0.663 4.995 4.340 -0.014 0.000 0.267 391 Q C -1.613 174.270 176.000 -0.194 0.000 1.038 391 Q CA -0.058 55.754 55.803 0.014 0.000 0.832 391 Q CB 2.045 30.783 28.738 0.001 0.000 1.323 391 Q HN 0.728 nan 8.270 nan 0.000 0.448 392 Y N -0.453 119.848 120.300 0.001 0.000 2.536 392 Y HA 0.885 5.428 4.550 -0.013 0.000 0.347 392 Y C 0.456 176.333 175.900 -0.039 0.000 1.000 392 Y CA -0.984 57.124 58.100 0.014 0.000 1.051 392 Y CB 2.763 41.282 38.460 0.098 0.000 1.259 392 Y HN 0.661 nan 8.280 nan 0.000 0.468 393 G N 1.447 110.311 108.800 0.106 0.000 2.759 393 G HA2 0.498 4.450 3.960 -0.014 0.000 0.297 393 G HA3 0.498 4.450 3.960 -0.014 0.000 0.297 393 G C -2.228 172.696 174.900 0.040 0.000 1.434 393 G CA -1.054 44.071 45.100 0.041 0.000 0.980 393 G HN 0.534 nan 8.290 nan 0.000 0.531 394 R N 1.495 122.013 120.500 0.030 0.000 2.255 394 R HA 0.621 4.953 4.340 -0.014 0.000 0.326 394 R C 0.536 176.837 176.300 0.002 0.000 0.986 394 R CA -0.469 55.644 56.100 0.022 0.000 0.847 394 R CB 1.070 31.382 30.300 0.020 0.000 1.111 394 R HN 0.743 nan 8.270 nan 0.000 0.452 395 A N 4.267 127.086 122.820 -0.001 0.000 2.548 395 A HA 0.013 4.324 4.320 -0.014 0.000 0.247 395 A C 0.509 178.090 177.584 -0.005 0.000 1.067 395 A CA 0.354 52.386 52.037 -0.008 0.000 0.757 395 A CB 0.259 19.256 19.000 -0.005 0.000 0.996 395 A HN 0.956 nan 8.150 nan 0.000 0.504 396 K N 0.965 121.360 120.400 -0.007 0.000 2.365 396 K HA 0.001 4.313 4.320 -0.014 0.000 0.197 396 K C 0.505 177.103 176.600 -0.004 0.000 1.042 396 K CA 1.298 57.581 56.287 -0.006 0.000 0.987 396 K CB 0.019 32.515 32.500 -0.008 0.000 0.779 396 K HN 0.884 nan 8.250 nan 0.000 0.484 397 K N -0.315 120.083 120.400 -0.003 0.000 2.578 397 K HA 0.218 4.530 4.320 -0.014 0.000 0.287 397 K C -1.744 174.856 176.600 0.000 0.000 1.010 397 K CA -0.975 55.312 56.287 -0.001 0.000 0.889 397 K CB 0.853 33.352 32.500 -0.002 0.000 1.514 397 K HN -0.329 nan 8.250 nan 0.000 0.424 398 D N 1.259 121.660 120.400 0.002 0.000 2.455 398 D HA 0.221 4.853 4.640 -0.014 0.000 0.241 398 D C -0.350 175.953 176.300 0.004 0.000 1.138 398 D CA 0.366 54.369 54.000 0.005 0.000 0.877 398 D CB 0.397 41.200 40.800 0.006 0.000 1.187 398 D HN 0.346 nan 8.370 nan 0.000 0.451 399 L N 1.073 122.300 121.223 0.007 0.000 2.354 399 L HA 0.512 4.844 4.340 -0.014 0.000 0.264 399 L C -0.534 176.345 176.870 0.015 0.000 1.008 399 L CA -1.252 53.591 54.840 0.005 0.000 0.819 399 L CB 2.149 44.206 42.059 -0.003 0.000 1.339 399 L HN -0.020 nan 8.230 nan 0.000 0.420 400 V N 3.303 123.223 119.914 0.011 0.000 2.334 400 V HA 0.414 4.525 4.120 -0.014 0.000 0.281 400 V C -0.005 176.103 176.094 0.024 0.000 1.016 400 V CA -0.247 62.064 62.300 0.019 0.000 0.832 400 V CB 1.462 33.286 31.823 0.002 0.000 0.999 400 V HN 0.465 nan 8.190 nan 0.000 0.439 401 I N 4.393 125.000 120.570 0.060 0.000 2.321 401 I HA 0.369 4.531 4.170 -0.014 0.000 0.291 401 I C 0.407 176.587 176.117 0.104 0.000 0.998 401 I CA -0.291 61.047 61.300 0.063 0.000 1.227 401 I CB 1.273 39.307 38.000 0.056 0.000 1.368 401 I HN 0.587 nan 8.210 nan 0.000 0.466 402 E N 4.596 124.822 120.200 0.042 0.000 2.227 402 E HA 0.319 4.661 4.350 -0.014 0.000 0.282 402 E C -0.529 176.090 176.600 0.031 0.000 1.015 402 E CA -0.202 56.214 56.400 0.027 0.000 0.823 402 E CB 2.057 31.749 29.700 -0.013 0.000 1.081 402 E HN 0.543 nan 8.360 nan 0.000 0.396 403 S N 1.058 116.806 115.700 0.080 0.000 2.713 403 S HA 0.186 4.647 4.470 -0.014 0.000 0.296 403 S C 1.011 175.581 174.600 -0.051 0.000 1.114 403 S CA -0.523 57.693 58.200 0.027 0.000 0.997 403 S CB 0.596 63.951 63.200 0.257 0.000 1.249 403 S HN 0.591 nan 8.310 nan 0.000 0.534 404 H N 0.702 119.823 119.070 0.085 0.000 2.389 404 H HA 0.070 4.617 4.556 -0.014 0.000 0.299 404 H C 0.465 175.814 175.328 0.035 0.000 1.081 404 H CA 1.536 57.613 56.048 0.047 0.000 1.345 404 H CB 0.143 29.928 29.762 0.039 0.000 1.393 404 H HN 0.553 nan 8.280 nan 0.000 0.520 405 D N -0.814 119.681 120.400 0.160 0.000 2.500 405 D HA 0.372 5.004 4.640 -0.014 0.000 0.218 405 D C 0.334 176.638 176.300 0.005 0.000 1.140 405 D CA 0.197 54.247 54.000 0.082 0.000 0.830 405 D CB 1.370 42.227 40.800 0.093 0.000 1.055 405 D HN 0.188 nan 8.370 nan 0.000 0.512 406 A N 0.402 123.200 122.820 -0.037 0.000 2.602 406 A HA 0.777 5.089 4.320 -0.014 0.000 0.290 406 A C -1.533 175.841 177.584 -0.350 0.000 1.114 406 A CA -0.472 51.415 52.037 -0.250 0.000 0.683 406 A CB 1.662 20.404 19.000 -0.430 0.000 1.281 406 A HN 0.031 nan 8.150 nan 0.000 0.416 407 A N -0.138 122.389 122.820 -0.489 0.000 2.356 407 A HA 0.922 5.233 4.320 -0.014 0.000 0.323 407 A C -1.320 175.882 177.584 -0.636 0.000 1.119 407 A CA -0.416 51.400 52.037 -0.368 0.000 0.790 407 A CB 0.681 19.587 19.000 -0.157 0.000 1.273 407 A HN 0.940 nan 8.150 nan 0.000 0.452 408 F N 0.439 120.378 119.950 -0.019 0.000 2.565 408 F HA 0.466 4.985 4.527 -0.013 0.000 0.313 408 F C 0.284 176.072 175.800 -0.019 0.000 1.091 408 F CA -0.500 57.490 58.000 -0.017 0.000 0.915 408 F CB 2.488 41.476 39.000 -0.020 0.000 1.208 408 F HN 0.412 nan 8.300 nan 0.000 0.453 409 K N 2.808 123.296 120.400 0.147 0.000 2.211 409 K HA 0.659 4.971 4.320 -0.014 0.000 0.275 409 K C -0.904 175.744 176.600 0.081 0.000 1.024 409 K CA -0.817 55.519 56.287 0.082 0.000 0.887 409 K CB 2.005 34.530 32.500 0.042 0.000 1.084 409 K HN 0.509 nan 8.250 nan 0.000 0.463 410 V N -0.218 119.729 119.914 0.055 0.000 2.715 410 V HA 0.507 4.618 4.120 -0.014 0.000 0.310 410 V C -0.493 175.617 176.094 0.026 0.000 1.054 410 V CA -1.083 61.241 62.300 0.039 0.000 0.928 410 V CB 1.700 33.538 31.823 0.024 0.000 1.007 410 V HN 0.537 nan 8.190 nan 0.000 0.437 411 K N 2.641 123.056 120.400 0.025 0.000 2.118 411 K HA 0.654 4.966 4.320 -0.014 0.000 0.267 411 K C 0.428 177.036 176.600 0.013 0.000 0.991 411 K CA 0.070 56.368 56.287 0.019 0.000 0.916 411 K CB 1.835 34.347 32.500 0.020 0.000 1.041 411 K HN 1.187 nan 8.250 nan 0.000 0.455 412 A N 0.788 123.613 122.820 0.008 0.000 2.598 412 A HA 0.247 4.559 4.320 -0.014 0.000 0.239 412 A C 1.252 178.840 177.584 0.005 0.000 1.032 412 A CA 1.443 53.483 52.037 0.005 0.000 0.760 412 A CB -0.760 18.242 19.000 0.003 0.000 0.946 412 A HN 0.956 nan 8.150 nan 0.000 0.512 413 G N 1.376 110.178 108.800 0.004 0.000 2.234 413 G HA2 -0.198 3.754 3.960 -0.014 0.000 0.235 413 G HA3 -0.198 3.754 3.960 -0.014 0.000 0.235 413 G C 0.098 175.003 174.900 0.008 0.000 0.997 413 G CA 0.330 45.432 45.100 0.004 0.000 0.623 413 G HN 0.909 nan 8.290 nan 0.000 0.514 414 E N 0.321 120.529 120.200 0.013 0.000 2.392 414 E HA 0.381 4.723 4.350 -0.014 0.000 0.264 414 E C 0.333 176.950 176.600 0.030 0.000 1.024 414 E CA -0.233 56.180 56.400 0.022 0.000 0.903 414 E CB 0.731 30.449 29.700 0.030 0.000 0.963 414 E HN 0.270 nan 8.360 nan 0.000 0.432 415 M N 4.239 123.867 119.600 0.046 0.000 2.146 415 M HA 0.188 4.659 4.480 -0.014 0.000 0.352 415 M C -1.374 174.982 176.300 0.093 0.000 1.343 415 M CA 0.121 55.473 55.300 0.086 0.000 1.115 415 M CB 0.096 32.767 32.600 0.118 0.000 1.657 415 M HN 0.354 nan 8.290 nan 0.000 0.471 416 L N 5.799 127.060 121.223 0.063 0.000 2.325 416 L HA 0.516 4.848 4.340 -0.014 0.000 0.279 416 L C -1.097 175.768 176.870 -0.009 0.000 1.054 416 L CA -0.864 53.973 54.840 -0.005 0.000 0.804 416 L CB 1.123 43.126 42.059 -0.093 0.000 1.200 416 L HN 0.684 nan 8.230 nan 0.000 0.436 417 Y N 1.025 121.170 120.300 -0.258 0.000 2.457 417 Y HA 0.715 5.256 4.550 -0.013 0.000 0.343 417 Y C -0.390 175.260 175.900 -0.416 0.000 0.994 417 Y CA -0.758 57.066 58.100 -0.461 0.000 1.031 417 Y CB 2.255 40.444 38.460 -0.451 0.000 1.246 417 Y HN 0.507 nan 8.280 nan 0.000 0.449 418 G N 3.889 111.869 108.800 -1.368 0.000 2.590 418 G HA2 0.354 4.305 3.960 -0.014 0.000 0.310 418 G HA3 0.354 4.305 3.960 -0.014 0.000 0.310 418 G C -2.546 171.812 174.900 -0.903 0.000 1.347 418 G CA -0.696 43.847 45.100 -0.928 0.000 0.963 418 G HN 0.630 nan 8.290 nan 0.000 0.494 419 Y N 2.224 122.095 120.300 -0.714 0.000 2.518 419 Y HA 0.232 4.774 4.550 -0.014 0.000 0.344 419 Y C 1.642 177.453 175.900 -0.148 0.000 0.982 419 Y CA -0.503 57.354 58.100 -0.405 0.000 1.234 419 Y CB 1.302 39.405 38.460 -0.595 0.000 1.114 419 Y HN 0.708 nan 8.280 nan 0.000 0.515 420 Q N 5.496 125.079 119.800 -0.361 0.000 2.112 420 Q HA -0.155 4.177 4.340 -0.014 0.000 0.206 420 Q C -0.905 174.783 176.000 -0.519 0.000 0.987 420 Q CA 1.974 57.474 55.803 -0.505 0.000 0.858 420 Q CB -0.515 28.050 28.738 -0.288 0.000 0.905 420 Q HN 0.551 nan 8.270 nan 0.000 0.420 421 P HA -0.153 nan 4.420 nan 0.000 0.219 421 P C 0.822 177.992 177.300 -0.217 0.000 1.146 421 P CA 1.101 63.972 63.100 -0.383 0.000 0.808 421 P CB -0.037 31.409 31.700 -0.423 0.000 0.779 422 L N -1.699 119.435 121.223 -0.147 0.000 2.291 422 L HA -0.048 4.284 4.340 -0.014 0.000 0.214 422 L C 2.300 179.144 176.870 -0.043 0.000 1.120 422 L CA 1.012 55.852 54.840 0.000 0.000 0.799 422 L CB -0.720 41.415 42.059 0.125 0.000 0.925 422 L HN -0.029 nan 8.230 nan 0.000 0.446 423 A N -0.289 122.423 122.820 -0.179 0.000 1.935 423 A HA -0.120 4.192 4.320 -0.014 0.000 0.214 423 A C 2.308 179.853 177.584 -0.064 0.000 1.178 423 A CA 1.648 53.570 52.037 -0.191 0.000 0.640 423 A CB -0.552 18.074 19.000 -0.624 0.000 0.825 423 A HN 0.439 nan 8.150 nan 0.000 0.447 424 T N -3.663 110.835 114.554 -0.093 0.000 3.065 424 T HA 0.157 4.499 4.350 -0.014 0.000 0.252 424 T C 1.271 175.986 174.700 0.025 0.000 1.099 424 T CA 0.235 62.367 62.100 0.054 0.000 1.063 424 T CB -0.087 68.769 68.868 -0.019 0.000 0.948 424 T HN 0.374 nan 8.240 nan 0.000 0.506 425 R N 1.454 121.947 120.500 -0.013 0.000 2.609 425 R HA 0.216 4.547 4.340 -0.014 0.000 0.326 425 R C -0.423 175.930 176.300 0.088 0.000 1.090 425 R CA -0.347 55.747 56.100 -0.010 0.000 1.072 425 R CB 0.135 30.364 30.300 -0.117 0.000 1.330 425 R HN 0.298 nan 8.270 nan 0.000 0.572 426 D N 2.435 122.930 120.400 0.157 0.000 2.382 426 D HA 0.017 4.649 4.640 -0.014 0.000 0.259 426 D C -1.359 175.005 176.300 0.107 0.000 1.224 426 D CA -2.042 52.032 54.000 0.124 0.000 0.894 426 D CB 1.417 42.299 40.800 0.137 0.000 1.127 426 D HN 0.032 nan 8.370 nan 0.000 0.487 427 P HA -0.053 nan 4.420 nan 0.000 0.233 427 P C 0.573 177.839 177.300 -0.056 0.000 1.167 427 P CA 0.617 63.731 63.100 0.023 0.000 0.770 427 P CB 0.302 32.011 31.700 0.015 0.000 0.837 428 K N -0.821 119.488 120.400 -0.151 0.000 2.444 428 K HA 0.182 4.494 4.320 -0.014 0.000 0.193 428 K C 1.625 178.083 176.600 -0.237 0.000 1.024 428 K CA 0.403 56.512 56.287 -0.298 0.000 1.077 428 K CB 0.121 32.160 32.500 -0.767 0.000 0.833 428 K HN 0.246 nan 8.250 nan 0.000 0.517 429 I N -1.058 119.396 120.570 -0.194 0.000 3.673 429 I HA 0.077 4.239 4.170 -0.014 0.000 0.281 429 I C -0.136 175.695 176.117 -0.476 0.000 1.182 429 I CA 0.028 61.092 61.300 -0.393 0.000 1.391 429 I CB 0.612 38.286 38.000 -0.543 0.000 1.383 429 I HN -0.128 nan 8.210 nan 0.000 0.456 430 F N 2.400 122.297 119.950 -0.090 0.000 2.458 430 F HA 0.248 4.767 4.527 -0.014 0.000 0.336 430 F C 0.139 175.908 175.800 -0.052 0.000 1.114 430 F CA -1.518 56.445 58.000 -0.060 0.000 0.987 430 F CB 0.698 39.681 39.000 -0.028 0.000 1.130 430 F HN 0.019 nan 8.300 nan 0.000 0.458 431 D N 1.666 122.141 120.400 0.124 0.000 2.368 431 D HA 0.119 4.751 4.640 -0.014 0.000 0.240 431 D C 0.057 176.404 176.300 0.079 0.000 1.169 431 D CA -0.422 53.617 54.000 0.066 0.000 0.906 431 D CB 0.395 41.208 40.800 0.022 0.000 1.187 431 D HN 0.611 nan 8.370 nan 0.000 0.435 432 R N 0.304 120.834 120.500 0.050 0.000 3.301 432 R HA -0.183 4.149 4.340 -0.014 0.000 0.249 432 R C 1.069 177.414 176.300 0.075 0.000 0.964 432 R CA 0.559 56.688 56.100 0.048 0.000 0.653 432 R CB -1.937 28.375 30.300 0.020 0.000 1.043 432 R HN 0.571 nan 8.270 nan 0.000 0.454 433 A N 0.192 123.067 122.820 0.093 0.000 1.972 433 A HA -0.165 4.147 4.320 -0.014 0.000 0.219 433 A C 1.415 179.062 177.584 0.104 0.000 1.169 433 A CA 1.547 53.644 52.037 0.100 0.000 0.635 433 A CB 0.058 19.127 19.000 0.115 0.000 0.810 433 A HN 0.386 nan 8.150 nan 0.000 0.446 434 D N -0.640 119.842 120.400 0.137 0.000 2.342 434 D HA 0.109 4.741 4.640 -0.014 0.000 0.221 434 D C 0.180 176.731 176.300 0.420 0.000 1.101 434 D CA 0.081 54.211 54.000 0.215 0.000 0.837 434 D CB 0.252 41.130 40.800 0.131 0.000 0.938 434 D HN 0.684 nan 8.370 nan 0.000 0.508 435 E N 0.398 120.784 120.200 0.309 0.000 2.179 435 E HA 0.169 4.510 4.350 -0.014 0.000 0.275 435 E C -0.999 175.671 176.600 0.117 0.000 0.945 435 E CA -0.721 55.794 56.400 0.192 0.000 0.792 435 E CB 1.237 30.982 29.700 0.076 0.000 1.125 435 E HN -0.162 nan 8.360 nan 0.000 0.397 436 F N 5.293 125.041 119.950 -0.336 0.000 2.438 436 F HA 0.246 4.765 4.527 -0.014 0.000 0.360 436 F C -1.001 174.674 175.800 -0.208 0.000 1.118 436 F CA -0.367 57.347 58.000 -0.477 0.000 1.164 436 F CB 0.566 39.109 39.000 -0.761 0.000 1.131 436 F HN 0.142 nan 8.300 nan 0.000 0.527 437 V N 10.000 129.626 119.914 -0.481 0.000 2.275 437 V HA 0.189 4.301 4.120 -0.014 0.000 0.272 437 V C -1.673 174.154 176.094 -0.444 0.000 1.028 437 V CA -1.343 60.760 62.300 -0.327 0.000 0.810 437 V CB 1.097 32.787 31.823 -0.222 0.000 1.043 437 V HN 0.632 nan 8.190 nan 0.000 0.453 438 P HA -0.193 nan 4.420 nan 0.000 0.216 438 P C 1.264 178.482 177.300 -0.138 0.000 1.150 438 P CA 1.163 64.121 63.100 -0.235 0.000 0.843 438 P CB 0.275 31.951 31.700 -0.040 0.000 0.787 439 E N -0.407 119.722 120.200 -0.117 0.000 2.437 439 E HA -0.051 4.291 4.350 -0.014 0.000 0.189 439 E C 1.754 178.297 176.600 -0.095 0.000 1.054 439 E CA -0.021 56.338 56.400 -0.067 0.000 0.874 439 E CB -0.558 29.108 29.700 -0.056 0.000 1.011 439 E HN 0.197 nan 8.360 nan 0.000 0.474 440 R N 0.323 120.704 120.500 -0.199 0.000 2.117 440 R HA -0.116 4.216 4.340 -0.014 0.000 0.243 440 R C 0.623 176.652 176.300 -0.452 0.000 1.143 440 R CA 1.559 57.419 56.100 -0.401 0.000 0.968 440 R CB -0.141 29.751 30.300 -0.679 0.000 0.863 440 R HN 0.138 nan 8.270 nan 0.000 0.444 441 F N -0.150 119.825 119.950 0.042 0.000 2.641 441 F HA 0.223 4.741 4.527 -0.014 0.000 0.302 441 F C 0.049 175.894 175.800 0.075 0.000 1.098 441 F CA -0.440 57.607 58.000 0.078 0.000 1.318 441 F CB 0.681 39.761 39.000 0.133 0.000 1.035 441 F HN -0.261 nan 8.300 nan 0.000 0.551 442 V N 0.981 120.981 119.914 0.143 0.000 2.555 442 V HA 0.584 4.696 4.120 -0.014 0.000 0.286 442 V C 0.755 176.894 176.094 0.074 0.000 1.044 442 V CA 0.099 62.460 62.300 0.102 0.000 1.026 442 V CB 0.290 32.143 31.823 0.049 0.000 0.981 442 V HN 0.564 nan 8.190 nan 0.000 0.480 443 G N 3.956 112.801 108.800 0.076 0.000 2.756 443 G HA2 -0.177 3.775 3.960 -0.014 0.000 0.678 443 G HA3 -0.177 3.775 3.960 -0.014 0.000 0.678 443 G C 0.468 175.404 174.900 0.060 0.000 1.349 443 G CA 0.303 45.435 45.100 0.054 0.000 0.847 443 G HN 0.803 nan 8.290 nan 0.000 0.548 444 E N -0.497 119.729 120.200 0.043 0.000 2.058 444 E HA -0.189 4.153 4.350 -0.014 0.000 0.194 444 E C 2.121 178.747 176.600 0.043 0.000 0.997 444 E CA 1.941 58.365 56.400 0.040 0.000 0.801 444 E CB -0.058 29.658 29.700 0.027 0.000 0.746 444 E HN 0.483 nan 8.360 nan 0.000 0.450 445 E N -0.425 119.796 120.200 0.034 0.000 2.072 445 E HA -0.064 4.278 4.350 -0.014 0.000 0.190 445 E C 1.836 178.464 176.600 0.047 0.000 0.982 445 E CA 1.319 57.737 56.400 0.031 0.000 0.803 445 E CB -0.604 29.105 29.700 0.014 0.000 0.755 445 E HN 0.369 nan 8.360 nan 0.000 0.453 446 G N 0.363 109.195 108.800 0.052 0.000 2.440 446 G HA2 -0.299 3.653 3.960 -0.014 0.000 0.218 446 G HA3 -0.299 3.653 3.960 -0.014 0.000 0.218 446 G C 1.383 176.410 174.900 0.211 0.000 1.154 446 G CA 0.899 46.044 45.100 0.076 0.000 0.767 446 G HN 0.312 nan 8.290 nan 0.000 0.552 447 E N 0.330 120.632 120.200 0.170 0.000 2.204 447 E HA -0.080 4.262 4.350 -0.014 0.000 0.195 447 E C 2.474 179.135 176.600 0.102 0.000 0.990 447 E CA 0.717 57.206 56.400 0.149 0.000 0.821 447 E CB -0.034 29.723 29.700 0.095 0.000 0.750 447 E HN 0.412 nan 8.360 nan 0.000 0.477 448 K N 0.476 120.927 120.400 0.086 0.000 2.152 448 K HA -0.138 4.174 4.320 -0.014 0.000 0.206 448 K C 1.910 178.554 176.600 0.074 0.000 1.048 448 K CA 0.914 57.233 56.287 0.052 0.000 0.933 448 K CB -0.115 32.409 32.500 0.041 0.000 0.721 448 K HN 0.178 nan 8.250 nan 0.000 0.447 449 L N 1.009 122.343 121.223 0.185 0.000 2.551 449 L HA -0.069 4.263 4.340 -0.014 0.000 0.228 449 L C 1.878 178.974 176.870 0.376 0.000 1.153 449 L CA 0.249 55.273 54.840 0.305 0.000 0.851 449 L CB -0.288 42.009 42.059 0.396 0.000 0.959 449 L HN 0.171 nan 8.230 nan 0.000 0.451 450 L N 0.155 121.478 121.223 0.167 0.000 2.265 450 L HA -0.174 4.158 4.340 -0.014 0.000 0.215 450 L C 2.753 179.565 176.870 -0.097 0.000 1.117 450 L CA 0.937 55.713 54.840 -0.106 0.000 0.782 450 L CB -0.495 41.351 42.059 -0.355 0.000 0.914 450 L HN 0.420 nan 8.230 nan 0.000 0.441 451 R N -0.639 119.775 120.500 -0.144 0.000 2.241 451 R HA -0.173 4.159 4.340 -0.014 0.000 0.224 451 R C 1.059 177.205 176.300 -0.256 0.000 1.101 451 R CA 1.520 57.471 56.100 -0.247 0.000 0.995 451 R CB -0.673 29.423 30.300 -0.340 0.000 0.870 451 R HN 0.457 nan 8.270 nan 0.000 0.463 452 H N -0.241 118.892 119.070 0.105 0.000 2.549 452 H HA 0.273 4.820 4.556 -0.014 0.000 0.279 452 H C -0.502 175.007 175.328 0.301 0.000 1.018 452 H CA -0.458 55.692 56.048 0.171 0.000 1.175 452 H CB 0.954 30.730 29.762 0.022 0.000 1.485 452 H HN -0.095 nan 8.280 nan 0.000 0.543 453 V N 2.377 122.459 119.914 0.279 0.000 2.385 453 V HA 0.066 4.177 4.120 -0.014 0.000 0.269 453 V C 0.576 176.735 176.094 0.109 0.000 1.043 453 V CA 0.067 62.488 62.300 0.202 0.000 0.906 453 V CB 1.203 33.060 31.823 0.057 0.000 0.995 453 V HN 0.468 nan 8.190 nan 0.000 0.467 454 L N 4.888 126.181 121.223 0.117 0.000 2.959 454 L HA 0.122 4.454 4.340 -0.014 0.000 0.259 454 L C 1.931 178.791 176.870 -0.017 0.000 1.185 454 L CA -0.122 54.742 54.840 0.040 0.000 0.998 454 L CB -0.067 42.083 42.059 0.151 0.000 1.337 454 L HN 0.875 nan 8.230 nan 0.000 0.555 455 W N 1.017 122.349 121.300 0.053 0.000 2.331 455 W HA -0.192 4.460 4.660 -0.014 0.000 0.291 455 W C 1.494 178.070 176.519 0.094 0.000 1.214 455 W CA 1.277 58.667 57.345 0.075 0.000 1.228 455 W CB -1.037 28.475 29.460 0.086 0.000 1.135 455 W HN 0.366 nan 8.180 nan 0.000 0.537 456 S N 0.849 115.783 115.700 -1.276 0.000 2.671 456 S HA 0.014 4.476 4.470 -0.014 0.000 0.220 456 S C 0.664 174.947 174.600 -0.527 0.000 0.951 456 S CA 0.421 57.822 58.200 -1.331 0.000 0.932 456 S CB -1.113 61.117 63.200 -1.617 0.000 0.777 456 S HN 0.375 nan 8.310 nan 0.000 0.508 457 N N 0.339 118.876 118.700 -0.272 0.000 2.758 457 N HA -0.092 4.640 4.740 -0.014 0.000 0.248 457 N C -0.088 175.038 175.510 -0.640 0.000 1.076 457 N CA 1.087 54.069 53.050 -0.113 0.000 0.696 457 N CB -1.325 37.188 38.487 0.043 0.000 0.979 457 N HN 0.988 nan 8.380 nan 0.000 0.550 458 G N -1.829 106.361 108.800 -1.017 0.000 2.356 458 G HA2 0.463 4.415 3.960 -0.014 0.000 0.294 458 G HA3 0.463 4.415 3.960 -0.014 0.000 0.294 458 G C -3.328 171.105 174.900 -0.779 0.000 1.423 458 G CA -0.759 43.478 45.100 -1.439 0.000 0.806 458 G HN 0.059 nan 8.290 nan 0.000 0.527 459 P HA 0.215 nan 4.420 nan 0.000 0.268 459 P C 0.417 177.587 177.300 -0.215 0.000 1.205 459 P CA -0.056 62.915 63.100 -0.216 0.000 0.771 459 P CB 1.267 32.891 31.700 -0.126 0.000 0.858 460 E N 1.767 121.873 120.200 -0.158 0.000 2.265 460 E HA -0.154 4.188 4.350 -0.014 0.000 0.196 460 E C 1.254 177.795 176.600 -0.098 0.000 0.996 460 E CA 1.821 58.149 56.400 -0.120 0.000 0.832 460 E CB -0.801 28.825 29.700 -0.123 0.000 0.756 460 E HN 0.496 nan 8.360 nan 0.000 0.491 461 T N -2.534 111.952 114.554 -0.113 0.000 3.113 461 T HA 0.087 4.429 4.350 -0.014 0.000 0.256 461 T C 0.644 175.303 174.700 -0.068 0.000 1.131 461 T CA 0.081 62.131 62.100 -0.083 0.000 1.074 461 T CB 0.006 68.822 68.868 -0.087 0.000 0.944 461 T HN 0.029 nan 8.240 nan 0.000 0.516 462 E N 0.956 121.101 120.200 -0.092 0.000 2.232 462 E HA 0.464 4.806 4.350 -0.014 0.000 0.265 462 E C -0.812 175.742 176.600 -0.076 0.000 1.001 462 E CA -0.705 55.644 56.400 -0.084 0.000 0.870 462 E CB 1.443 31.078 29.700 -0.108 0.000 1.175 462 E HN 0.075 nan 8.360 nan 0.000 0.407 463 T N 3.084 117.605 114.554 -0.056 0.000 2.824 463 T HA 0.333 4.675 4.350 -0.014 0.000 0.280 463 T C -2.426 172.259 174.700 -0.025 0.000 0.995 463 T CA -1.585 60.488 62.100 -0.044 0.000 1.009 463 T CB 1.274 70.113 68.868 -0.049 0.000 0.955 463 T HN 0.258 nan 8.240 nan 0.000 0.452 464 P HA 0.266 nan 4.420 nan 0.000 0.271 464 P C -0.338 177.069 177.300 0.179 0.000 1.216 464 P CA -0.196 62.971 63.100 0.111 0.000 0.776 464 P CB 0.484 32.322 31.700 0.230 0.000 0.881 465 T N -2.690 112.012 114.554 0.246 0.000 2.865 465 T HA 0.300 4.642 4.350 -0.014 0.000 0.294 465 T C 1.083 175.976 174.700 0.322 0.000 1.119 465 T CA -0.450 61.816 62.100 0.278 0.000 1.007 465 T CB 0.871 69.821 68.868 0.137 0.000 1.225 465 T HN 0.134 nan 8.240 nan 0.000 0.515 466 V N -1.039 119.056 119.914 0.301 0.000 2.867 466 V HA 0.214 4.326 4.120 -0.014 0.000 0.260 466 V C 2.060 178.329 176.094 0.291 0.000 1.099 466 V CA 1.854 64.285 62.300 0.219 0.000 1.122 466 V CB -1.466 30.449 31.823 0.153 0.000 0.708 466 V HN 1.072 nan 8.190 nan 0.000 0.490 467 G N 1.329 110.246 108.800 0.195 0.000 2.838 467 G HA2 0.096 4.048 3.960 -0.014 0.000 0.210 467 G HA3 0.096 4.048 3.960 -0.014 0.000 0.210 467 G C 0.494 175.445 174.900 0.085 0.000 1.153 467 G CA 0.424 45.597 45.100 0.121 0.000 0.778 467 G HN 0.783 nan 8.290 nan 0.000 0.539 468 N N -1.379 117.400 118.700 0.130 0.000 2.619 468 N HA 0.387 5.119 4.740 -0.014 0.000 0.294 468 N C 0.076 175.655 175.510 0.115 0.000 1.279 468 N CA -0.977 52.123 53.050 0.082 0.000 0.867 468 N CB 1.015 39.537 38.487 0.058 0.000 1.329 468 N HN -0.305 nan 8.380 nan 0.000 0.557 469 K N -0.567 119.876 120.400 0.073 0.000 2.514 469 K HA 0.143 4.455 4.320 -0.014 0.000 0.207 469 K C -0.256 176.380 176.600 0.061 0.000 1.035 469 K CA -0.174 56.169 56.287 0.094 0.000 1.113 469 K CB 0.001 32.535 32.500 0.057 0.000 0.846 469 K HN 0.668 nan 8.250 nan 0.000 0.491 470 Q N 0.695 120.507 119.800 0.020 0.000 2.392 470 Q HA 0.010 4.342 4.340 -0.014 0.000 0.262 470 Q C -0.293 175.703 176.000 -0.007 0.000 1.003 470 Q CA -0.069 55.696 55.803 -0.063 0.000 0.888 470 Q CB 0.895 29.562 28.738 -0.118 0.000 1.260 470 Q HN 0.279 nan 8.270 nan 0.000 0.435 471 C N 3.820 123.082 119.300 -0.064 0.000 2.419 471 C HA 0.084 4.536 4.460 -0.014 0.000 0.398 471 C C 1.638 176.693 174.990 0.108 0.000 1.498 471 C CA 0.371 59.403 59.018 0.022 0.000 1.494 471 C CB -1.190 26.521 27.740 -0.047 0.000 2.485 471 C HN 0.919 nan 8.230 nan 0.000 0.608 472 A N 4.576 127.474 122.820 0.131 0.000 2.070 472 A HA 0.108 4.420 4.320 -0.014 0.000 0.220 472 A C 1.971 179.732 177.584 0.294 0.000 1.159 472 A CA 1.679 53.830 52.037 0.190 0.000 0.656 472 A CB -0.556 18.393 19.000 -0.086 0.000 0.800 472 A HN 1.422 nan 8.150 nan 0.000 0.453 473 G N -0.926 108.037 108.800 0.272 0.000 3.448 473 G HA2 0.165 4.117 3.960 -0.014 0.000 0.261 473 G HA3 0.165 4.117 3.960 -0.014 0.000 0.261 473 G C 1.035 176.223 174.900 0.479 0.000 1.173 473 G CA 0.481 45.794 45.100 0.355 0.000 0.835 473 G HN 0.545 nan 8.290 nan 0.000 0.534 474 K N 0.673 121.300 120.400 0.379 0.000 2.034 474 K HA -0.191 4.120 4.320 -0.014 0.000 0.214 474 K C 1.631 178.531 176.600 0.500 0.000 1.051 474 K CA 1.993 58.536 56.287 0.427 0.000 0.931 474 K CB 0.008 32.596 32.500 0.147 0.000 0.715 474 K HN 0.128 nan 8.250 nan 0.000 0.446 475 D N -0.437 120.172 120.400 0.348 0.000 2.183 475 D HA -0.130 4.502 4.640 -0.014 0.000 0.203 475 D C 1.667 178.147 176.300 0.300 0.000 0.969 475 D CA 0.721 54.891 54.000 0.284 0.000 0.842 475 D CB -0.196 40.725 40.800 0.201 0.000 0.957 475 D HN 0.228 nan 8.370 nan 0.000 0.484 476 F N 1.469 121.555 119.950 0.227 0.000 2.102 476 F HA -0.210 4.309 4.527 -0.014 0.000 0.298 476 F C 2.171 178.091 175.800 0.199 0.000 1.105 476 F CA 1.026 59.162 58.000 0.226 0.000 1.239 476 F CB -0.201 38.967 39.000 0.279 0.000 0.991 476 F HN -0.235 nan 8.300 nan 0.000 0.474 477 V N -0.330 119.810 119.914 0.377 0.000 2.295 477 V HA -0.303 3.808 4.120 -0.014 0.000 0.246 477 V C 2.381 178.431 176.094 -0.073 0.000 1.049 477 V CA 1.764 64.147 62.300 0.138 0.000 1.024 477 V CB -0.806 31.077 31.823 0.101 0.000 0.648 477 V HN 0.273 nan 8.190 nan 0.000 0.447 478 V N -0.279 119.638 119.914 0.005 0.000 2.407 478 V HA -0.239 3.873 4.120 -0.014 0.000 0.248 478 V C 2.352 178.347 176.094 -0.164 0.000 1.055 478 V CA 2.013 64.259 62.300 -0.089 0.000 1.049 478 V CB -0.601 31.249 31.823 0.044 0.000 0.662 478 V HN 0.513 nan 8.190 nan 0.000 0.455 479 L N 1.190 122.325 121.223 -0.146 0.000 1.970 479 L HA -0.138 4.194 4.340 -0.014 0.000 0.212 479 L C 2.576 179.186 176.870 -0.434 0.000 1.071 479 L CA 2.726 57.418 54.840 -0.247 0.000 0.751 479 L CB -0.750 41.197 42.059 -0.187 0.000 0.889 479 L HN 0.314 nan 8.230 nan 0.000 0.432 480 V N -2.147 117.465 119.914 -0.503 0.000 2.515 480 V HA -0.098 4.014 4.120 -0.014 0.000 0.250 480 V C 2.497 178.370 176.094 -0.369 0.000 1.058 480 V CA 1.423 63.369 62.300 -0.591 0.000 1.064 480 V CB -1.879 29.678 31.823 -0.444 0.000 0.675 480 V HN 0.484 nan 8.190 nan 0.000 0.461 481 A N 0.937 123.654 122.820 -0.170 0.000 1.902 481 A HA -0.167 4.145 4.320 -0.014 0.000 0.217 481 A C 2.418 179.864 177.584 -0.231 0.000 1.181 481 A CA 2.014 53.977 52.037 -0.124 0.000 0.623 481 A CB -0.596 18.349 19.000 -0.091 0.000 0.818 481 A HN 0.576 nan 8.150 nan 0.000 0.443 482 R N -0.521 119.807 120.500 -0.287 0.000 2.083 482 R HA -0.060 4.272 4.340 -0.014 0.000 0.237 482 R C 2.079 178.160 176.300 -0.365 0.000 1.137 482 R CA 1.533 57.463 56.100 -0.284 0.000 0.951 482 R CB -0.564 29.575 30.300 -0.269 0.000 0.851 482 R HN 0.509 nan 8.270 nan 0.000 0.434 483 L N -0.349 120.512 121.223 -0.603 0.000 2.079 483 L HA -0.209 4.123 4.340 -0.014 0.000 0.210 483 L C 2.341 178.854 176.870 -0.596 0.000 1.081 483 L CA 1.035 55.363 54.840 -0.853 0.000 0.752 483 L CB -0.449 40.623 42.059 -1.644 0.000 0.896 483 L HN 0.155 nan 8.230 nan 0.000 0.433 484 F N 0.468 119.998 119.950 -0.701 0.000 2.102 484 F HA -0.197 4.322 4.527 -0.013 0.000 0.298 484 F C 2.285 177.938 175.800 -0.245 0.000 1.105 484 F CA 1.550 59.336 58.000 -0.357 0.000 1.239 484 F CB -0.500 37.995 39.000 -0.842 0.000 0.991 484 F HN -0.253 nan 8.300 nan 0.000 0.474 485 V N 0.733 120.459 119.914 -0.313 0.000 2.343 485 V HA -0.304 3.808 4.120 -0.014 0.000 0.247 485 V C 2.512 178.532 176.094 -0.123 0.000 1.051 485 V CA 2.074 64.233 62.300 -0.235 0.000 1.036 485 V CB -0.667 31.123 31.823 -0.054 0.000 0.654 485 V HN 0.352 nan 8.190 nan 0.000 0.451 486 I N -0.352 120.135 120.570 -0.137 0.000 2.179 486 I HA -0.192 3.969 4.170 -0.014 0.000 0.242 486 I C 2.651 178.695 176.117 -0.121 0.000 1.088 486 I CA 1.334 62.577 61.300 -0.094 0.000 1.357 486 I CB -0.397 37.526 38.000 -0.129 0.000 1.051 486 I HN 0.279 nan 8.210 nan 0.000 0.409 487 E N 0.715 120.836 120.200 -0.133 0.000 2.110 487 E HA -0.165 4.177 4.350 -0.014 0.000 0.193 487 E C 2.273 178.638 176.600 -0.393 0.000 0.988 487 E CA 1.228 57.558 56.400 -0.117 0.000 0.804 487 E CB -0.230 29.568 29.700 0.163 0.000 0.745 487 E HN 0.535 nan 8.360 nan 0.000 0.458 488 I N -0.248 119.971 120.570 -0.586 0.000 2.179 488 I HA -0.252 3.910 4.170 -0.014 0.000 0.242 488 I C 1.868 177.552 176.117 -0.721 0.000 1.088 488 I CA 1.263 62.012 61.300 -0.919 0.000 1.357 488 I CB -0.228 37.059 38.000 -1.189 0.000 1.051 488 I HN -0.003 nan 8.210 nan 0.000 0.409 489 F N 0.591 120.394 119.950 -0.245 0.000 2.776 489 F HA 0.063 4.582 4.527 -0.014 0.000 0.300 489 F C 2.417 178.114 175.800 -0.171 0.000 1.116 489 F CA -0.008 57.895 58.000 -0.161 0.000 1.375 489 F CB -0.151 38.781 39.000 -0.113 0.000 1.109 489 F HN 0.016 nan 8.300 nan 0.000 0.585 490 R N 0.381 120.828 120.500 -0.088 0.000 2.193 490 R HA 0.025 4.357 4.340 -0.014 0.000 0.213 490 R C 1.817 177.982 176.300 -0.224 0.000 1.055 490 R CA 0.930 56.961 56.100 -0.115 0.000 0.995 490 R CB -0.294 29.951 30.300 -0.093 0.000 0.893 490 R HN 0.217 nan 8.270 nan 0.000 0.459 491 R N -0.668 119.578 120.500 -0.424 0.000 2.146 491 R HA 0.160 4.492 4.340 -0.014 0.000 0.206 491 R C -0.283 175.534 176.300 -0.805 0.000 1.049 491 R CA 0.541 56.205 56.100 -0.727 0.000 1.029 491 R CB 0.400 29.976 30.300 -1.207 0.000 0.949 491 R HN 0.105 nan 8.270 nan 0.000 0.471 492 Y N -0.257 119.898 120.300 -0.243 0.000 2.409 492 Y HA 0.199 4.741 4.550 -0.014 0.000 0.343 492 Y C 0.399 176.298 175.900 -0.001 0.000 0.973 492 Y CA -1.304 56.692 58.100 -0.173 0.000 1.064 492 Y CB 1.554 39.836 38.460 -0.297 0.000 1.207 492 Y HN -0.164 nan 8.280 nan 0.000 0.452 493 D N 0.646 121.155 120.400 0.182 0.000 2.183 493 D HA -0.002 4.629 4.640 -0.014 0.000 0.203 493 D C 0.163 176.610 176.300 0.246 0.000 0.969 493 D CA 1.382 55.484 54.000 0.171 0.000 0.842 493 D CB 0.277 41.120 40.800 0.072 0.000 0.957 493 D HN 0.487 nan 8.370 nan 0.000 0.484 494 S N -1.367 114.460 115.700 0.211 0.000 2.627 494 S HA 0.584 5.045 4.470 -0.014 0.000 0.268 494 S C -1.271 173.425 174.600 0.159 0.000 1.130 494 S CA -1.185 57.147 58.200 0.220 0.000 0.819 494 S CB 1.132 64.289 63.200 -0.071 0.000 1.100 494 S HN 0.116 nan 8.310 nan 0.000 0.465 495 F N -1.030 119.014 119.950 0.157 0.000 2.686 495 F HA 0.899 5.418 4.527 -0.014 0.000 0.311 495 F C -1.898 174.086 175.800 0.307 0.000 1.128 495 F CA -0.861 57.185 58.000 0.077 0.000 0.946 495 F CB 0.655 39.613 39.000 -0.070 0.000 1.336 495 F HN 0.495 nan 8.300 nan 0.000 0.457 496 D N 1.889 122.595 120.400 0.510 0.000 2.340 496 D HA 0.705 5.337 4.640 -0.014 0.000 0.240 496 D C -0.550 175.984 176.300 0.390 0.000 1.001 496 D CA -0.141 54.087 54.000 0.380 0.000 0.888 496 D CB 2.537 43.489 40.800 0.253 0.000 1.310 496 D HN 0.854 nan 8.370 nan 0.000 0.474 497 I N -2.925 117.782 120.570 0.228 0.000 2.934 497 I HA 0.638 4.800 4.170 -0.014 0.000 0.306 497 I C -0.853 175.286 176.117 0.038 0.000 1.110 497 I CA -0.937 60.416 61.300 0.087 0.000 1.019 497 I CB 2.576 40.585 38.000 0.016 0.000 1.227 497 I HN 0.054 nan 8.210 nan 0.000 0.434 498 E N 3.165 123.365 120.200 -0.001 0.000 2.238 498 E HA 0.634 4.976 4.350 -0.014 0.000 0.267 498 E C -1.172 175.418 176.600 -0.016 0.000 0.887 498 E CA -1.027 55.374 56.400 0.003 0.000 0.769 498 E CB 3.159 32.869 29.700 0.017 0.000 1.187 498 E HN 0.627 nan 8.360 nan 0.000 0.416 499 V N -0.892 119.019 119.914 -0.005 0.000 2.876 499 V HA 0.994 5.106 4.120 -0.014 0.000 0.312 499 V C -0.241 175.860 176.094 0.011 0.000 1.085 499 V CA -0.299 61.998 62.300 -0.005 0.000 0.945 499 V CB 1.669 33.488 31.823 -0.006 0.000 1.017 499 V HN 0.763 nan 8.190 nan 0.000 0.428 500 G N 1.821 110.632 108.800 0.018 0.000 2.788 500 G HA2 0.734 4.686 3.960 -0.014 0.000 0.293 500 G HA3 0.734 4.686 3.960 -0.014 0.000 0.293 500 G C -0.444 174.478 174.900 0.036 0.000 1.392 500 G CA -0.074 45.042 45.100 0.027 0.000 0.810 500 G HN 1.362 nan 8.290 nan 0.000 0.508 501 T N -2.037 112.542 114.554 0.041 0.000 2.918 501 T HA 0.688 5.030 4.350 -0.014 0.000 0.283 501 T C -0.014 174.717 174.700 0.052 0.000 1.001 501 T CA -0.493 61.637 62.100 0.050 0.000 1.041 501 T CB 1.666 70.566 68.868 0.053 0.000 1.028 501 T HN 0.842 nan 8.240 nan 0.000 0.511 502 S N 0.964 116.700 115.700 0.060 0.000 2.541 502 S HA 0.528 4.989 4.470 -0.014 0.000 0.271 502 S C -2.075 172.569 174.600 0.074 0.000 1.133 502 S CA -1.454 56.782 58.200 0.061 0.000 0.876 502 S CB 1.463 64.695 63.200 0.054 0.000 1.105 502 S HN 0.532 nan 8.310 nan 0.000 0.470 503 P HA -0.016 nan 4.420 nan 0.000 0.217 503 P C -0.251 177.113 177.300 0.108 0.000 1.151 503 P CA 1.232 64.390 63.100 0.097 0.000 0.849 503 P CB 0.093 31.850 31.700 0.094 0.000 0.787 504 L N -1.308 119.966 121.223 0.086 0.000 2.435 504 L HA 0.526 4.858 4.340 -0.014 0.000 0.253 504 L C 0.981 177.887 176.870 0.059 0.000 1.087 504 L CA -0.227 54.658 54.840 0.075 0.000 0.950 504 L CB 0.475 42.562 42.059 0.046 0.000 1.304 504 L HN 0.145 nan 8.230 nan 0.000 0.453 505 G N 1.204 110.052 108.800 0.080 0.000 2.513 505 G HA2 -0.200 3.752 3.960 -0.014 0.000 0.227 505 G HA3 -0.200 3.752 3.960 -0.014 0.000 0.227 505 G C -0.433 174.510 174.900 0.071 0.000 1.176 505 G CA -0.380 44.766 45.100 0.076 0.000 0.967 505 G HN 0.379 nan 8.290 nan 0.000 0.587 506 S N -0.718 115.021 115.700 0.065 0.000 2.578 506 S HA 0.743 5.205 4.470 -0.014 0.000 0.301 506 S C 0.070 174.703 174.600 0.055 0.000 1.091 506 S CA 0.488 58.722 58.200 0.057 0.000 1.032 506 S CB 1.665 64.895 63.200 0.050 0.000 1.064 506 S HN 1.428 nan 8.310 nan 0.000 0.508 507 S N 1.727 117.454 115.700 0.046 0.000 2.462 507 S HA 0.715 5.177 4.470 -0.014 0.000 0.294 507 S C -1.055 173.560 174.600 0.025 0.000 1.144 507 S CA -0.456 57.771 58.200 0.044 0.000 1.088 507 S CB 0.298 63.521 63.200 0.038 0.000 1.009 507 S HN 0.460 nan 8.310 nan 0.000 0.484 508 V N 5.487 125.417 119.914 0.026 0.000 2.668 508 V HA 0.515 4.627 4.120 -0.014 0.000 0.304 508 V C -0.985 175.069 176.094 -0.067 0.000 1.071 508 V CA -1.045 61.224 62.300 -0.052 0.000 0.894 508 V CB 2.200 33.941 31.823 -0.137 0.000 1.008 508 V HN 0.887 nan 8.190 nan 0.000 0.425 509 N N 2.674 121.316 118.700 -0.098 0.000 2.361 509 N HA 0.605 5.337 4.740 -0.014 0.000 0.302 509 N C -0.976 174.447 175.510 -0.145 0.000 1.074 509 N CA -0.393 52.624 53.050 -0.055 0.000 0.850 509 N CB 1.989 40.487 38.487 0.017 0.000 1.228 509 N HN 0.478 nan 8.380 nan 0.000 0.491 510 F N 0.557 120.530 119.950 0.038 0.000 2.427 510 F HA 0.118 4.637 4.527 -0.014 0.000 0.352 510 F C 1.810 177.628 175.800 0.030 0.000 1.100 510 F CA -0.147 57.859 58.000 0.011 0.000 1.191 510 F CB 0.931 39.895 39.000 -0.061 0.000 1.128 510 F HN 0.510 nan 8.300 nan 0.000 0.533 511 S N -0.280 115.558 115.700 0.230 0.000 2.512 511 S HA 0.210 4.671 4.470 -0.014 0.000 0.216 511 S C 0.169 174.850 174.600 0.134 0.000 1.006 511 S CA 0.223 58.512 58.200 0.149 0.000 0.915 511 S CB 0.021 63.289 63.200 0.113 0.000 0.824 511 S HN 0.553 nan 8.310 nan 0.000 0.497 512 S N 0.488 116.289 115.700 0.168 0.000 2.537 512 S HA 0.706 5.168 4.470 -0.014 0.000 0.270 512 S C -1.467 173.155 174.600 0.037 0.000 1.142 512 S CA -0.926 57.330 58.200 0.092 0.000 0.870 512 S CB 1.257 64.510 63.200 0.090 0.000 1.112 512 S HN 0.262 nan 8.310 nan 0.000 0.466 513 L N 2.337 123.494 121.223 -0.110 0.000 2.427 513 L HA 0.514 4.846 4.340 -0.014 0.000 0.264 513 L C -0.250 176.538 176.870 -0.137 0.000 0.989 513 L CA -0.537 54.079 54.840 -0.374 0.000 0.865 513 L CB 1.687 43.281 42.059 -0.774 0.000 1.209 513 L HN 0.680 nan 8.230 nan 0.000 0.430 514 R N 3.498 123.984 120.500 -0.023 0.000 2.235 514 R HA 0.279 4.611 4.340 -0.014 0.000 0.338 514 R C -0.279 176.125 176.300 0.174 0.000 1.087 514 R CA -0.711 55.425 56.100 0.060 0.000 0.948 514 R CB 0.801 31.104 30.300 0.004 0.000 1.099 514 R HN 0.334 nan 8.270 nan 0.000 0.483 515 K N 1.883 122.384 120.400 0.169 0.000 2.414 515 K HA 0.096 4.407 4.320 -0.014 0.000 0.272 515 K C 0.588 177.199 176.600 0.018 0.000 0.993 515 K CA 0.008 56.358 56.287 0.105 0.000 0.964 515 K CB 0.890 33.417 32.500 0.045 0.000 0.925 515 K HN 0.583 nan 8.250 nan 0.000 0.487 516 A N 0.000 122.788 122.820 -0.053 0.000 2.254 516 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 516 A CA 0.000 52.010 52.037 -0.044 0.000 0.836 516 A CB 0.000 18.951 19.000 -0.083 0.000 0.831 516 A HN 0.000 nan 8.150 nan 0.000 0.486