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 1m63_1_E DATA FIRST_RESID 14 DATA SEQUENCE TDRVVKAVPF PPSHRLTAKE VFDNDGKPRV DILKAHLMKE GRLEESVALR DATA SEQUENCE IITEGASILR QEKNLLDIDA PVTVCGDIHG QFFDLMKLFE VGGSPANTRY DATA SEQUENCE LFLGDYVDRG YFSIECVLYL WALKILYPKT LFLLRGNHEC RHLTEYFTFK DATA SEQUENCE QECKIKYSER VYDACMDAFD CLPLAALMNQ QFLCVHGGLS PEINTLDDIR DATA SEQUENCE KLDRFKEPPA YGPMCDILWS DPLEDFGNEK TQEHFTHNTV RGCSYFYSYP DATA SEQUENCE AVCEFLQHNN LLSILRAHEA QDAGYRMYRK SQTTGFPSLI TIFSAPNYLD DATA SEQUENCE VYNNKAAVLK YENNVMNIRQ FNCSPHPYWL PNFMDVFTWS LPFVGEKVTE DATA SEQUENCE MLVNVLNIC 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 14 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.681 174.700 -0.032 0.000 1.109 14 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 14 T CB 0.000 68.831 68.868 -0.062 0.000 0.612 15 D N -0.054 120.334 120.400 -0.021 0.000 2.371 15 D HA 0.025 4.666 4.640 0.002 0.000 0.221 15 D C 0.864 177.157 176.300 -0.012 0.000 0.986 15 D CA 0.160 54.154 54.000 -0.010 0.000 0.899 15 D CB 0.068 40.870 40.800 0.003 0.000 0.902 15 D HN 0.308 nan 8.370 nan 0.000 0.530 16 R N 0.545 121.030 120.500 -0.026 0.000 2.638 16 R HA -0.068 4.273 4.340 0.002 0.000 0.351 16 R C 1.073 177.362 176.300 -0.019 0.000 0.871 16 R CA -0.047 56.037 56.100 -0.026 0.000 1.091 16 R CB 0.044 30.308 30.300 -0.059 0.000 0.900 16 R HN -0.185 nan 8.270 nan 0.000 0.405 17 V N 4.542 124.450 119.914 -0.009 0.000 2.221 17 V HA -0.130 3.991 4.120 0.002 0.000 0.242 17 V C 0.679 176.767 176.094 -0.011 0.000 1.041 17 V CA 1.290 63.584 62.300 -0.009 0.000 0.995 17 V CB -0.194 31.625 31.823 -0.006 0.000 0.635 17 V HN 0.537 nan 8.190 nan 0.000 0.448 18 V N 2.908 122.817 119.914 -0.009 0.000 2.326 18 V HA 0.079 4.200 4.120 0.002 0.000 0.249 18 V C 1.407 177.498 176.094 -0.005 0.000 1.114 18 V CA 0.007 62.301 62.300 -0.010 0.000 1.028 18 V CB -0.137 31.677 31.823 -0.015 0.000 1.170 18 V HN 0.675 nan 8.190 nan 0.000 0.494 19 K N 3.776 124.170 120.400 -0.009 0.000 2.167 19 K HA 0.050 4.371 4.320 0.002 0.000 0.203 19 K C 1.883 178.484 176.600 0.002 0.000 1.052 19 K CA 1.203 57.485 56.287 -0.010 0.000 0.956 19 K CB -0.077 32.412 32.500 -0.018 0.000 0.735 19 K HN 0.511 nan 8.250 nan 0.000 0.451 20 A N 2.304 125.126 122.820 0.002 0.000 2.070 20 A HA 0.006 4.326 4.320 0.002 0.000 0.220 20 A C 1.309 178.902 177.584 0.015 0.000 1.159 20 A CA 0.925 52.966 52.037 0.007 0.000 0.656 20 A CB -0.821 18.180 19.000 0.001 0.000 0.800 20 A HN 0.276 nan 8.150 nan 0.000 0.453 21 V N -2.145 117.778 119.914 0.016 0.000 2.715 21 V HA 0.431 4.552 4.120 0.002 0.000 0.299 21 V C -2.540 173.588 176.094 0.056 0.000 1.054 21 V CA -2.305 60.008 62.300 0.022 0.000 1.077 21 V CB -0.051 31.776 31.823 0.007 0.000 0.972 21 V HN 0.166 nan 8.190 nan 0.000 0.484 22 P HA 0.251 nan 4.420 nan 0.000 0.269 22 P C -1.018 176.368 177.300 0.144 0.000 1.209 22 P CA -0.001 63.154 63.100 0.092 0.000 0.776 22 P CB 0.196 31.931 31.700 0.059 0.000 0.876 23 F N 4.091 124.041 119.950 0.001 0.000 2.385 23 F HA 0.408 4.935 4.527 0.001 0.000 0.360 23 F C -2.109 173.696 175.800 0.008 0.000 1.122 23 F CA -2.999 55.001 58.000 0.000 0.000 1.090 23 F CB 0.557 39.562 39.000 0.009 0.000 1.150 23 F HN 0.227 nan 8.300 nan 0.000 0.472 24 P HA 0.086 nan 4.420 nan 0.000 0.261 24 P C -2.441 174.677 177.300 -0.302 0.000 1.203 24 P CA -0.636 62.276 63.100 -0.313 0.000 0.767 24 P CB -0.188 31.314 31.700 -0.329 0.000 0.785 25 P HA -0.032 nan 4.420 nan 0.000 0.261 25 P C 0.355 177.684 177.300 0.048 0.000 1.183 25 P CA 0.361 63.486 63.100 0.041 0.000 0.761 25 P CB 0.741 32.513 31.700 0.119 0.000 0.785 26 S N 1.477 117.239 115.700 0.105 0.000 2.382 26 S HA -0.163 4.308 4.470 0.002 0.000 0.228 26 S C 1.001 175.711 174.600 0.183 0.000 1.027 26 S CA 0.943 59.214 58.200 0.117 0.000 0.991 26 S CB -0.902 62.390 63.200 0.153 0.000 0.823 26 S HN 0.717 nan 8.310 nan 0.000 0.469 27 H N 3.165 122.309 119.070 0.122 0.000 3.046 27 H HA 0.209 4.766 4.556 0.002 0.000 0.303 27 H C 0.091 175.524 175.328 0.174 0.000 1.002 27 H CA 0.140 56.265 56.048 0.129 0.000 1.460 27 H CB -0.038 29.795 29.762 0.118 0.000 1.493 27 H HN 0.102 nan 8.280 nan 0.000 0.559 28 R N 5.647 126.170 120.500 0.037 0.000 2.229 28 R HA 0.243 4.584 4.340 0.002 0.000 0.328 28 R C -0.043 176.097 176.300 -0.266 0.000 1.009 28 R CA -0.823 55.256 56.100 -0.035 0.000 0.864 28 R CB 1.005 31.366 30.300 0.102 0.000 1.085 28 R HN 0.603 nan 8.270 nan 0.000 0.453 29 L N 3.422 124.405 121.223 -0.400 0.000 2.540 29 L HA -0.013 4.328 4.340 0.002 0.000 0.276 29 L C 1.276 178.101 176.870 -0.074 0.000 1.212 29 L CA 0.382 55.012 54.840 -0.350 0.000 0.893 29 L CB 0.113 41.950 42.059 -0.370 0.000 1.138 29 L HN 0.741 nan 8.230 nan 0.000 0.491 30 T N -0.124 114.442 114.554 0.020 0.000 2.770 30 T HA 0.363 4.714 4.350 0.002 0.000 0.281 30 T C 1.175 175.915 174.700 0.067 0.000 0.981 30 T CA -0.219 61.918 62.100 0.062 0.000 0.955 30 T CB 1.380 70.303 68.868 0.092 0.000 1.060 30 T HN 0.603 nan 8.240 nan 0.000 0.531 31 A N 0.189 123.047 122.820 0.064 0.000 2.015 31 A HA 0.023 4.344 4.320 0.002 0.000 0.219 31 A C 2.268 179.921 177.584 0.116 0.000 1.163 31 A CA 1.270 53.357 52.037 0.083 0.000 0.646 31 A CB -0.774 18.223 19.000 -0.005 0.000 0.806 31 A HN 0.798 nan 8.150 nan 0.000 0.448 32 K N 0.000 120.448 120.400 0.079 0.000 2.076 32 K HA -0.004 4.317 4.320 0.002 0.000 0.204 32 K C 1.868 178.513 176.600 0.075 0.000 1.051 32 K CA 1.434 57.765 56.287 0.072 0.000 0.949 32 K CB -0.100 32.429 32.500 0.049 0.000 0.726 32 K HN 0.626 nan 8.250 nan 0.000 0.443 33 E N -0.300 119.940 120.200 0.066 0.000 2.152 33 E HA -0.108 4.243 4.350 0.002 0.000 0.192 33 E C 1.743 178.352 176.600 0.015 0.000 0.983 33 E CA 1.021 57.444 56.400 0.038 0.000 0.818 33 E CB 0.206 29.924 29.700 0.031 0.000 0.758 33 E HN 0.011 nan 8.360 nan 0.000 0.467 34 V N 0.608 120.544 119.914 0.038 0.000 2.283 34 V HA -0.073 4.048 4.120 0.002 0.000 0.239 34 V C 1.079 177.126 176.094 -0.078 0.000 1.035 34 V CA 1.032 63.319 62.300 -0.022 0.000 1.018 34 V CB -0.315 31.526 31.823 0.030 0.000 0.658 34 V HN 0.024 nan 8.190 nan 0.000 0.459 35 F N 0.067 120.000 119.950 -0.030 0.000 2.352 35 F HA 0.416 4.944 4.527 0.002 0.000 0.304 35 F C 0.517 176.299 175.800 -0.030 0.000 1.215 35 F CA 0.125 58.105 58.000 -0.033 0.000 1.121 35 F CB 0.331 39.311 39.000 -0.033 0.000 1.329 35 F HN 0.066 nan 8.300 nan 0.000 0.528 36 D N -1.583 118.948 120.400 0.219 0.000 2.758 36 D HA 0.237 4.878 4.640 0.002 0.000 0.262 36 D C 0.181 176.537 176.300 0.094 0.000 1.113 36 D CA -0.455 53.605 54.000 0.100 0.000 1.114 36 D CB 0.854 41.678 40.800 0.040 0.000 1.363 36 D HN 0.488 nan 8.370 nan 0.000 0.617 37 N N -0.427 118.302 118.700 0.047 0.000 2.353 37 N HA -0.034 4.707 4.740 0.002 0.000 0.185 37 N C -0.191 175.332 175.510 0.023 0.000 1.098 37 N CA 0.172 53.239 53.050 0.028 0.000 0.872 37 N CB 0.662 39.158 38.487 0.014 0.000 0.970 37 N HN 0.153 nan 8.380 nan 0.000 0.467 38 D N 0.315 120.732 120.400 0.029 0.000 2.301 38 D HA 0.103 4.744 4.640 0.002 0.000 0.206 38 D C 1.443 177.767 176.300 0.040 0.000 0.979 38 D CA 1.215 55.226 54.000 0.017 0.000 0.874 38 D CB 0.197 40.996 40.800 -0.002 0.000 0.968 38 D HN 0.453 nan 8.370 nan 0.000 0.510 39 G N 0.102 108.962 108.800 0.099 0.000 2.179 39 G HA2 -0.205 3.756 3.960 0.002 0.000 0.220 39 G HA3 -0.205 3.756 3.960 0.002 0.000 0.220 39 G C 0.109 175.160 174.900 0.252 0.000 0.990 39 G CA -0.383 44.843 45.100 0.209 0.000 0.646 39 G HN 0.071 nan 8.290 nan 0.000 0.517 40 K N 1.905 122.344 120.400 0.065 0.000 2.276 40 K HA 0.406 4.727 4.320 0.002 0.000 0.285 40 K C -2.289 174.185 176.600 -0.209 0.000 1.062 40 K CA -1.693 54.540 56.287 -0.091 0.000 0.918 40 K CB 1.907 34.334 32.500 -0.122 0.000 1.055 40 K HN 0.275 nan 8.250 nan 0.000 0.477 41 P HA 0.230 nan 4.420 nan 0.000 0.279 41 P C -0.798 176.309 177.300 -0.322 0.000 1.239 41 P CA -0.515 62.245 63.100 -0.566 0.000 0.789 41 P CB 0.769 31.972 31.700 -0.829 0.000 0.933 42 R N 1.954 122.314 120.500 -0.232 0.000 2.308 42 R HA 0.138 4.479 4.340 0.002 0.000 0.325 42 R C 1.554 177.798 176.300 -0.094 0.000 1.161 42 R CA -0.442 55.580 56.100 -0.131 0.000 1.022 42 R CB -0.001 30.253 30.300 -0.077 0.000 1.091 42 R HN 0.324 nan 8.270 nan 0.000 0.497 43 V N -0.722 119.138 119.914 -0.090 0.000 2.469 43 V HA -0.241 3.880 4.120 0.002 0.000 0.251 43 V C 1.197 177.370 176.094 0.131 0.000 1.064 43 V CA 1.605 63.904 62.300 -0.002 0.000 1.066 43 V CB -0.169 31.600 31.823 -0.090 0.000 0.667 43 V HN 0.512 nan 8.190 nan 0.000 0.461 44 D N 0.379 120.820 120.400 0.069 0.000 2.269 44 D HA 0.020 4.661 4.640 0.002 0.000 0.208 44 D C 2.085 178.423 176.300 0.063 0.000 0.963 44 D CA 1.067 55.110 54.000 0.072 0.000 0.864 44 D CB 0.129 40.954 40.800 0.042 0.000 0.936 44 D HN 0.446 nan 8.370 nan 0.000 0.505 45 I N 0.515 121.112 120.570 0.045 0.000 2.716 45 I HA -0.087 4.084 4.170 0.002 0.000 0.259 45 I C 2.181 178.335 176.117 0.062 0.000 1.172 45 I CA 0.401 61.725 61.300 0.040 0.000 1.478 45 I CB -0.515 37.490 38.000 0.008 0.000 1.104 45 I HN 0.007 nan 8.210 nan 0.000 0.439 46 L N 1.110 122.379 121.223 0.078 0.000 2.162 46 L HA -0.053 4.288 4.340 0.002 0.000 0.205 46 L C 2.454 179.432 176.870 0.180 0.000 1.086 46 L CA 1.682 56.595 54.840 0.121 0.000 0.778 46 L CB -0.654 41.472 42.059 0.113 0.000 0.928 46 L HN 0.051 nan 8.230 nan 0.000 0.446 47 K N -0.142 120.359 120.400 0.168 0.000 1.978 47 K HA -0.207 4.114 4.320 0.002 0.000 0.214 47 K C 1.980 178.618 176.600 0.063 0.000 1.049 47 K CA 1.768 58.089 56.287 0.058 0.000 0.939 47 K CB -0.416 32.070 32.500 -0.024 0.000 0.721 47 K HN 0.392 nan 8.250 nan 0.000 0.441 48 A N 0.246 123.110 122.820 0.073 0.000 2.024 48 A HA -0.222 4.099 4.320 0.002 0.000 0.220 48 A C 1.909 179.565 177.584 0.119 0.000 1.164 48 A CA 2.017 54.103 52.037 0.081 0.000 0.643 48 A CB -0.808 18.239 19.000 0.080 0.000 0.806 48 A HN 0.649 nan 8.150 nan 0.000 0.451 49 H N -0.402 118.695 119.070 0.045 0.000 2.343 49 H HA 0.158 4.715 4.556 0.001 0.000 0.303 49 H C 1.661 177.010 175.328 0.035 0.000 1.068 49 H CA 1.517 57.588 56.048 0.039 0.000 1.359 49 H CB -0.195 29.580 29.762 0.021 0.000 1.402 49 H HN 0.325 nan 8.280 nan 0.000 0.515 50 L N -0.191 121.061 121.223 0.048 0.000 2.353 50 L HA -0.128 4.213 4.340 0.002 0.000 0.220 50 L C 2.115 178.935 176.870 -0.084 0.000 1.133 50 L CA 0.884 55.668 54.840 -0.092 0.000 0.798 50 L CB -0.265 41.692 42.059 -0.170 0.000 0.922 50 L HN 0.436 nan 8.230 nan 0.000 0.445 51 M N -0.920 118.707 119.600 0.045 0.000 2.447 51 M HA -0.090 4.390 4.480 0.002 0.000 0.264 51 M C 1.455 177.897 176.300 0.236 0.000 1.095 51 M CA 1.232 56.590 55.300 0.096 0.000 1.125 51 M CB 0.092 32.730 32.600 0.064 0.000 1.389 51 M HN 0.039 nan 8.290 nan 0.000 0.459 52 K N 0.481 120.928 120.400 0.079 0.000 2.437 52 K HA 0.072 4.393 4.320 0.002 0.000 0.198 52 K C -0.129 176.465 176.600 -0.010 0.000 1.024 52 K CA 0.105 56.416 56.287 0.041 0.000 1.148 52 K CB 0.148 32.642 32.500 -0.009 0.000 0.860 52 K HN 0.204 nan 8.250 nan 0.000 0.515 53 E N -0.725 119.495 120.200 0.033 0.000 3.070 53 E HA -0.137 4.214 4.350 0.002 0.000 0.285 53 E C 0.098 176.663 176.600 -0.058 0.000 0.972 53 E CA 0.301 56.738 56.400 0.061 0.000 0.915 53 E CB -1.332 28.434 29.700 0.110 0.000 1.466 53 E HN 0.564 nan 8.360 nan 0.000 0.432 54 G N 0.671 109.310 108.800 -0.268 0.000 2.406 54 G HA2 0.350 4.310 3.960 0.002 0.000 0.251 54 G HA3 0.350 4.310 3.960 0.002 0.000 0.251 54 G C 0.174 174.977 174.900 -0.162 0.000 1.271 54 G CA -0.270 44.532 45.100 -0.497 0.000 0.859 54 G HN 0.009 nan 8.290 nan 0.000 0.540 55 R N 0.449 120.982 120.500 0.054 0.000 2.606 55 R HA 0.651 4.992 4.340 0.002 0.000 0.249 55 R C -0.070 176.441 176.300 0.352 0.000 1.127 55 R CA -0.737 55.493 56.100 0.217 0.000 1.133 55 R CB 1.007 31.352 30.300 0.076 0.000 1.243 55 R HN 0.364 nan 8.270 nan 0.000 0.558 56 L N 0.021 121.493 121.223 0.415 0.000 2.303 56 L HA 0.381 4.722 4.340 0.002 0.000 0.266 56 L C -0.121 176.852 176.870 0.171 0.000 1.011 56 L CA -0.854 54.104 54.840 0.197 0.000 0.818 56 L CB 1.775 43.878 42.059 0.073 0.000 1.326 56 L HN 0.529 nan 8.230 nan 0.000 0.435 57 E N 0.708 120.947 120.200 0.066 0.000 2.351 57 E HA -0.052 4.299 4.350 0.002 0.000 0.266 57 E C 0.715 177.317 176.600 0.005 0.000 1.031 57 E CA 0.101 56.536 56.400 0.058 0.000 0.911 57 E CB 0.672 30.396 29.700 0.041 0.000 0.986 57 E HN 0.460 nan 8.360 nan 0.000 0.446 58 E N 1.958 122.173 120.200 0.024 0.000 2.279 58 E HA -0.298 4.053 4.350 0.002 0.000 0.205 58 E C 1.496 178.040 176.600 -0.094 0.000 1.028 58 E CA 1.832 58.203 56.400 -0.048 0.000 0.830 58 E CB 0.113 29.829 29.700 0.028 0.000 0.736 58 E HN 0.598 nan 8.360 nan 0.000 0.478 59 S N -0.668 115.000 115.700 -0.055 0.000 2.439 59 S HA -0.019 4.452 4.470 0.002 0.000 0.224 59 S C 1.979 176.542 174.600 -0.063 0.000 1.029 59 S CA 0.550 58.715 58.200 -0.059 0.000 0.946 59 S CB 0.254 63.430 63.200 -0.041 0.000 0.797 59 S HN 0.127 nan 8.310 nan 0.000 0.504 60 V N 1.553 121.443 119.914 -0.040 0.000 3.041 60 V HA 0.240 4.361 4.120 0.002 0.000 0.260 60 V C 2.547 178.645 176.094 0.007 0.000 1.105 60 V CA 1.240 63.549 62.300 0.015 0.000 1.125 60 V CB -0.533 31.333 31.823 0.072 0.000 0.730 60 V HN 0.619 nan 8.190 nan 0.000 0.479 61 A N -0.636 122.115 122.820 -0.115 0.000 1.970 61 A HA 0.046 4.367 4.320 0.002 0.000 0.216 61 A C 2.012 179.490 177.584 -0.176 0.000 1.170 61 A CA 1.245 53.148 52.037 -0.223 0.000 0.645 61 A CB -0.314 18.350 19.000 -0.561 0.000 0.816 61 A HN 0.520 nan 8.150 nan 0.000 0.447 62 L N -1.289 119.846 121.223 -0.147 0.000 2.341 62 L HA 0.044 4.385 4.340 0.002 0.000 0.214 62 L C 2.613 179.449 176.870 -0.057 0.000 1.115 62 L CA 0.730 55.503 54.840 -0.113 0.000 0.820 62 L CB -0.176 41.821 42.059 -0.103 0.000 0.944 62 L HN 0.402 nan 8.230 nan 0.000 0.452 63 R N 0.340 120.822 120.500 -0.029 0.000 2.127 63 R HA -0.022 4.319 4.340 0.002 0.000 0.217 63 R C 2.225 178.603 176.300 0.130 0.000 1.074 63 R CA 0.871 56.966 56.100 -0.008 0.000 0.991 63 R CB 0.024 30.259 30.300 -0.107 0.000 0.895 63 R HN 0.272 nan 8.270 nan 0.000 0.450 64 I N 0.575 121.255 120.570 0.183 0.000 2.315 64 I HA -0.262 3.909 4.170 0.002 0.000 0.248 64 I C 2.024 178.259 176.117 0.196 0.000 1.117 64 I CA 1.125 62.559 61.300 0.224 0.000 1.404 64 I CB -0.057 38.020 38.000 0.128 0.000 1.071 64 I HN 0.184 nan 8.210 nan 0.000 0.419 65 I N 0.406 121.021 120.570 0.075 0.000 2.133 65 I HA -0.276 3.895 4.170 0.002 0.000 0.238 65 I C 2.807 179.020 176.117 0.160 0.000 1.074 65 I CA 2.014 63.334 61.300 0.033 0.000 1.342 65 I CB -0.832 37.057 38.000 -0.186 0.000 1.053 65 I HN 0.331 nan 8.210 nan 0.000 0.404 66 T N -1.592 113.006 114.554 0.072 0.000 2.788 66 T HA -0.250 4.101 4.350 0.002 0.000 0.268 66 T C 1.712 176.469 174.700 0.095 0.000 1.044 66 T CA 1.624 63.765 62.100 0.069 0.000 1.139 66 T CB -0.489 68.388 68.868 0.014 0.000 0.867 66 T HN 0.390 nan 8.240 nan 0.000 0.454 67 E N 1.266 121.529 120.200 0.105 0.000 2.106 67 E HA 0.015 4.366 4.350 0.002 0.000 0.192 67 E C 2.375 179.039 176.600 0.106 0.000 0.984 67 E CA 0.978 57.436 56.400 0.098 0.000 0.806 67 E CB -0.652 29.128 29.700 0.133 0.000 0.750 67 E HN 0.662 nan 8.360 nan 0.000 0.458 68 G N -0.177 108.725 108.800 0.170 0.000 2.551 68 G HA2 -0.058 3.903 3.960 0.002 0.000 0.216 68 G HA3 -0.058 3.903 3.960 0.002 0.000 0.216 68 G C 1.459 176.413 174.900 0.089 0.000 1.137 68 G CA 0.516 45.677 45.100 0.102 0.000 0.798 68 G HN 0.343 nan 8.290 nan 0.000 0.536 69 A N 0.417 123.380 122.820 0.239 0.000 1.930 69 A HA 0.155 4.476 4.320 0.002 0.000 0.215 69 A C 2.499 180.172 177.584 0.148 0.000 1.176 69 A CA 1.845 54.029 52.037 0.245 0.000 0.632 69 A CB -0.522 18.619 19.000 0.235 0.000 0.819 69 A HN 0.307 nan 8.150 nan 0.000 0.445 70 S N -0.530 115.234 115.700 0.107 0.000 2.423 70 S HA -0.024 4.447 4.470 0.002 0.000 0.231 70 S C 1.733 176.371 174.600 0.063 0.000 1.014 70 S CA 1.065 59.312 58.200 0.079 0.000 0.965 70 S CB -0.468 62.764 63.200 0.052 0.000 0.785 70 S HN 0.504 nan 8.310 nan 0.000 0.495 71 I N 0.589 121.182 120.570 0.039 0.000 2.617 71 I HA -0.040 4.131 4.170 0.002 0.000 0.256 71 I C 1.699 177.826 176.117 0.018 0.000 1.167 71 I CA 0.753 62.060 61.300 0.011 0.000 1.469 71 I CB -0.088 37.892 38.000 -0.033 0.000 1.098 71 I HN 0.261 nan 8.210 nan 0.000 0.436 72 L N 0.082 121.317 121.223 0.020 0.000 2.341 72 L HA -0.019 4.322 4.340 0.002 0.000 0.214 72 L C 2.601 179.546 176.870 0.127 0.000 1.115 72 L CA 0.546 55.406 54.840 0.032 0.000 0.820 72 L CB -0.326 41.723 42.059 -0.016 0.000 0.944 72 L HN 0.150 nan 8.230 nan 0.000 0.452 73 R N 0.212 120.827 120.500 0.192 0.000 2.062 73 R HA -0.138 4.202 4.340 0.002 0.000 0.229 73 R C 2.087 178.543 176.300 0.259 0.000 1.128 73 R CA 1.283 57.587 56.100 0.340 0.000 0.960 73 R CB -0.021 30.432 30.300 0.255 0.000 0.855 73 R HN 0.361 nan 8.270 nan 0.000 0.432 74 Q N 0.058 119.944 119.800 0.142 0.000 2.500 74 Q HA -0.046 4.294 4.340 0.002 0.000 0.213 74 Q C -0.304 175.761 176.000 0.107 0.000 0.974 74 Q CA 0.632 56.495 55.803 0.101 0.000 0.918 74 Q CB 0.266 29.042 28.738 0.063 0.000 0.980 74 Q HN 0.414 nan 8.270 nan 0.000 0.505 75 E N 1.508 121.782 120.200 0.122 0.000 2.313 75 E HA 0.121 4.471 4.350 0.002 0.000 0.272 75 E C -0.395 176.275 176.600 0.117 0.000 1.038 75 E CA -0.323 56.143 56.400 0.109 0.000 0.863 75 E CB 0.933 30.697 29.700 0.105 0.000 1.060 75 E HN 0.128 nan 8.360 nan 0.000 0.402 76 K N 1.649 122.101 120.400 0.087 0.000 2.155 76 K HA 0.213 4.534 4.320 0.002 0.000 0.237 76 K C 0.411 177.041 176.600 0.049 0.000 1.040 76 K CA -0.624 55.710 56.287 0.080 0.000 0.912 76 K CB 0.495 33.029 32.500 0.057 0.000 1.137 76 K HN 0.152 nan 8.250 nan 0.000 0.498 77 N N -0.639 118.087 118.700 0.044 0.000 2.120 77 N HA -0.093 4.648 4.740 0.002 0.000 0.188 77 N C -0.238 175.274 175.510 0.004 0.000 1.024 77 N CA 0.883 53.941 53.050 0.014 0.000 0.852 77 N CB -0.215 38.288 38.487 0.027 0.000 1.003 77 N HN 0.431 nan 8.380 nan 0.000 0.424 78 L N 1.470 122.697 121.223 0.007 0.000 2.324 78 L HA 0.407 4.748 4.340 0.002 0.000 0.274 78 L C -1.049 175.805 176.870 -0.027 0.000 1.012 78 L CA -0.367 54.470 54.840 -0.006 0.000 0.859 78 L CB 0.542 42.604 42.059 0.004 0.000 1.224 78 L HN -0.038 nan 8.230 nan 0.000 0.429 79 L N 3.677 124.866 121.223 -0.057 0.000 2.417 79 L HA 0.288 4.628 4.340 0.002 0.000 0.268 79 L C 0.201 176.975 176.870 -0.160 0.000 1.158 79 L CA -0.091 54.673 54.840 -0.126 0.000 0.819 79 L CB 0.636 42.569 42.059 -0.210 0.000 1.112 79 L HN 0.564 nan 8.230 nan 0.000 0.458 80 D N 3.682 123.974 120.400 -0.181 0.000 2.477 80 D HA 0.240 4.881 4.640 0.002 0.000 0.239 80 D C -0.456 175.714 176.300 -0.216 0.000 1.102 80 D CA -0.455 53.458 54.000 -0.145 0.000 0.901 80 D CB 0.681 41.434 40.800 -0.078 0.000 1.026 80 D HN 0.144 nan 8.370 nan 0.000 0.515 81 I N 1.870 122.291 120.570 -0.249 0.000 2.428 81 I HA 0.284 4.455 4.170 0.002 0.000 0.289 81 I C 0.437 176.523 176.117 -0.052 0.000 1.019 81 I CA -0.436 60.715 61.300 -0.248 0.000 1.351 81 I CB 0.969 38.820 38.000 -0.248 0.000 1.412 81 I HN 0.157 nan 8.210 nan 0.000 0.513 82 D N 3.554 123.962 120.400 0.014 0.000 2.185 82 D HA 0.568 5.209 4.640 0.002 0.000 0.247 82 D C 0.024 176.382 176.300 0.097 0.000 1.027 82 D CA -0.204 53.831 54.000 0.059 0.000 0.861 82 D CB 1.921 42.751 40.800 0.050 0.000 1.202 82 D HN 0.724 nan 8.370 nan 0.000 0.453 83 A N 2.820 125.714 122.820 0.122 0.000 2.483 83 A HA 0.404 4.725 4.320 0.002 0.000 0.238 83 A C -2.077 175.532 177.584 0.041 0.000 1.070 83 A CA -0.675 51.435 52.037 0.122 0.000 0.770 83 A CB -0.275 18.799 19.000 0.123 0.000 1.008 83 A HN 0.408 nan 8.150 nan 0.000 0.497 84 P HA 0.497 nan 4.420 nan 0.000 0.286 84 P C -1.012 176.300 177.300 0.019 0.000 1.269 84 P CA -0.212 62.886 63.100 -0.004 0.000 0.787 84 P CB 1.270 32.938 31.700 -0.053 0.000 0.920 85 V N 1.740 121.679 119.914 0.042 0.000 3.001 85 V HA 0.594 4.715 4.120 0.002 0.000 0.314 85 V C -0.208 175.823 176.094 -0.106 0.000 1.099 85 V CA -0.638 61.656 62.300 -0.010 0.000 0.989 85 V CB 2.351 34.208 31.823 0.057 0.000 1.040 85 V HN 0.426 nan 8.190 nan 0.000 0.434 86 T N 1.789 116.182 114.554 -0.269 0.000 2.864 86 T HA 0.501 4.852 4.350 0.002 0.000 0.310 86 T C -0.442 174.076 174.700 -0.304 0.000 1.040 86 T CA -0.360 61.516 62.100 -0.373 0.000 0.977 86 T CB 1.138 69.556 68.868 -0.750 0.000 0.976 86 T HN 0.442 nan 8.240 nan 0.000 0.459 87 V N 3.155 122.954 119.914 -0.192 0.000 2.432 87 V HA 0.356 4.476 4.120 0.002 0.000 0.275 87 V C 0.455 176.438 176.094 -0.185 0.000 1.043 87 V CA -0.805 61.398 62.300 -0.161 0.000 0.925 87 V CB 0.244 31.990 31.823 -0.128 0.000 0.985 87 V HN 1.007 nan 8.190 nan 0.000 0.466 88 C N 3.545 122.684 119.300 -0.268 0.000 2.470 88 C HA 0.923 5.384 4.460 0.002 0.000 0.341 88 C C 1.307 176.220 174.990 -0.128 0.000 1.190 88 C CA 0.014 58.866 59.018 -0.276 0.000 1.904 88 C CB 1.236 28.582 27.740 -0.657 0.000 2.354 88 C HN 1.028 nan 8.230 nan 0.000 0.509 89 G N 0.168 108.918 108.800 -0.083 0.000 3.374 89 G HA2 0.389 4.350 3.960 0.002 0.000 0.200 89 G HA3 0.389 4.350 3.960 0.002 0.000 0.200 89 G C -1.080 173.750 174.900 -0.116 0.000 1.801 89 G CA 0.003 45.059 45.100 -0.073 0.000 0.842 89 G HN 0.700 nan 8.290 nan 0.000 0.688 90 D N 0.046 120.245 120.400 -0.335 0.000 2.264 90 D HA 0.450 5.091 4.640 0.002 0.000 0.250 90 D C 0.461 176.522 176.300 -0.397 0.000 1.113 90 D CA -0.357 53.353 54.000 -0.484 0.000 0.871 90 D CB 2.213 42.583 40.800 -0.717 0.000 1.167 90 D HN -0.001 nan 8.370 nan 0.000 0.447 91 I N 0.935 121.380 120.570 -0.209 0.000 3.708 91 I HA -0.047 4.124 4.170 0.002 0.000 0.302 91 I C 0.434 176.591 176.117 0.067 0.000 1.255 91 I CA 0.026 61.333 61.300 0.011 0.000 1.362 91 I CB -0.283 37.845 38.000 0.213 0.000 1.100 91 I HN 0.452 nan 8.210 nan 0.000 0.434 92 H N 1.597 120.638 119.070 -0.049 0.000 2.284 92 H HA -0.206 4.351 4.556 0.001 0.000 0.322 92 H C 1.707 177.091 175.328 0.094 0.000 0.973 92 H CA 0.770 56.809 56.048 -0.015 0.000 1.076 92 H CB -1.187 28.596 29.762 0.035 0.000 1.596 92 H HN 0.581 nan 8.280 nan 0.000 0.361 93 G N 0.848 109.789 108.800 0.235 0.000 2.412 93 G HA2 -0.400 3.561 3.960 0.002 0.000 0.252 93 G HA3 -0.400 3.561 3.960 0.002 0.000 0.252 93 G C 0.621 175.757 174.900 0.393 0.000 1.038 93 G CA 0.556 45.821 45.100 0.275 0.000 0.628 93 G HN 0.584 nan 8.290 nan 0.000 0.531 94 Q N 0.528 120.545 119.800 0.361 0.000 2.684 94 Q HA 0.359 4.700 4.340 0.002 0.000 0.233 94 Q C 1.095 177.331 176.000 0.394 0.000 1.352 94 Q CA -0.297 55.747 55.803 0.402 0.000 0.872 94 Q CB -0.260 28.679 28.738 0.335 0.000 1.674 94 Q HN 0.534 nan 8.270 nan 0.000 0.558 95 F N 0.831 120.944 119.950 0.272 0.000 2.134 95 F HA -0.168 4.360 4.527 0.002 0.000 0.299 95 F C 0.985 176.695 175.800 -0.149 0.000 1.097 95 F CA 1.234 59.241 58.000 0.013 0.000 1.264 95 F CB 0.099 39.003 39.000 -0.161 0.000 1.001 95 F HN 0.402 nan 8.300 nan 0.000 0.479 96 F N 0.083 120.065 119.950 0.053 0.000 2.546 96 F HA -0.122 4.406 4.527 0.001 0.000 0.298 96 F C 1.981 177.786 175.800 0.009 0.000 1.120 96 F CA 0.955 58.936 58.000 -0.032 0.000 1.456 96 F CB -0.388 38.661 39.000 0.082 0.000 1.088 96 F HN -0.023 nan 8.300 nan 0.000 0.572 97 D N -0.552 119.975 120.400 0.212 0.000 2.367 97 D HA 0.022 4.662 4.640 0.002 0.000 0.207 97 D C 2.084 178.465 176.300 0.135 0.000 1.034 97 D CA 0.318 54.467 54.000 0.248 0.000 0.861 97 D CB 0.298 41.285 40.800 0.312 0.000 0.943 97 D HN 0.251 nan 8.370 nan 0.000 0.515 98 L N 0.479 121.668 121.223 -0.058 0.000 2.162 98 L HA 0.015 4.356 4.340 0.002 0.000 0.205 98 L C 1.943 178.652 176.870 -0.269 0.000 1.086 98 L CA 1.070 55.807 54.840 -0.170 0.000 0.778 98 L CB -0.221 41.749 42.059 -0.148 0.000 0.928 98 L HN -0.169 nan 8.230 nan 0.000 0.446 99 M N -0.464 118.926 119.600 -0.350 0.000 2.213 99 M HA -0.165 4.316 4.480 0.002 0.000 0.263 99 M C 2.193 178.413 176.300 -0.135 0.000 1.062 99 M CA 1.386 56.527 55.300 -0.265 0.000 1.105 99 M CB -1.070 31.284 32.600 -0.409 0.000 1.385 99 M HN 0.197 nan 8.290 nan 0.000 0.417 100 K N 1.202 121.514 120.400 -0.147 0.000 2.116 100 K HA -0.071 4.250 4.320 0.002 0.000 0.203 100 K C 1.803 178.113 176.600 -0.483 0.000 1.052 100 K CA 0.687 56.865 56.287 -0.181 0.000 0.952 100 K CB -0.623 31.872 32.500 -0.009 0.000 0.729 100 K HN 0.214 nan 8.250 nan 0.000 0.446 101 L N -0.072 120.783 121.223 -0.614 0.000 2.083 101 L HA 0.018 4.359 4.340 0.002 0.000 0.209 101 L C 1.526 178.115 176.870 -0.468 0.000 1.083 101 L CA 1.793 56.141 54.840 -0.820 0.000 0.752 101 L CB -0.787 40.949 42.059 -0.537 0.000 0.899 101 L HN 0.078 nan 8.230 nan 0.000 0.433 102 F N 0.130 119.982 119.950 -0.164 0.000 2.604 102 F HA 0.008 4.536 4.527 0.002 0.000 0.298 102 F C 2.527 178.298 175.800 -0.047 0.000 1.131 102 F CA 1.105 59.066 58.000 -0.065 0.000 1.457 102 F CB -0.424 38.526 39.000 -0.084 0.000 1.095 102 F HN 0.340 nan 8.300 nan 0.000 0.574 103 E N -0.170 120.046 120.200 0.027 0.000 2.140 103 E HA -0.053 4.298 4.350 0.002 0.000 0.191 103 E C 2.104 178.678 176.600 -0.043 0.000 0.973 103 E CA 0.604 57.002 56.400 -0.005 0.000 0.829 103 E CB 0.227 29.904 29.700 -0.039 0.000 0.781 103 E HN 0.165 nan 8.360 nan 0.000 0.466 104 V N -0.006 119.821 119.914 -0.145 0.000 2.591 104 V HA -0.020 4.101 4.120 0.002 0.000 0.249 104 V C 2.206 178.256 176.094 -0.073 0.000 1.053 104 V CA 1.646 63.865 62.300 -0.134 0.000 1.068 104 V CB -0.184 31.484 31.823 -0.259 0.000 0.689 104 V HN 0.377 nan 8.190 nan 0.000 0.462 105 G N -0.693 108.083 108.800 -0.040 0.000 2.603 105 G HA2 0.454 4.414 3.960 0.002 0.000 0.214 105 G HA3 0.454 4.414 3.960 0.002 0.000 0.214 105 G C 0.726 175.666 174.900 0.068 0.000 1.140 105 G CA 0.738 45.847 45.100 0.015 0.000 0.800 105 G HN 1.062 nan 8.290 nan 0.000 0.533 106 G N -1.018 107.876 108.800 0.156 0.000 2.484 106 G HA2 0.241 4.202 3.960 0.002 0.000 0.685 106 G HA3 0.241 4.202 3.960 0.002 0.000 0.685 106 G C -0.332 174.704 174.900 0.226 0.000 1.294 106 G CA -0.066 45.115 45.100 0.134 0.000 0.879 106 G HN 0.782 nan 8.290 nan 0.000 0.646 107 S N 0.746 116.506 115.700 0.099 0.000 2.549 107 S HA 0.465 4.936 4.470 0.002 0.000 0.283 107 S C -0.522 174.060 174.600 -0.030 0.000 1.320 107 S CA -0.324 57.890 58.200 0.024 0.000 1.058 107 S CB 0.893 64.085 63.200 -0.013 0.000 0.882 107 S HN 0.390 nan 8.310 nan 0.000 0.498 108 P HA -0.012 nan 4.420 nan 0.000 0.229 108 P C 0.757 177.556 177.300 -0.836 0.000 1.150 108 P CA 0.884 63.706 63.100 -0.464 0.000 0.765 108 P CB 0.069 31.336 31.700 -0.722 0.000 0.783 109 A N 1.106 123.627 122.820 -0.499 0.000 1.861 109 A HA -0.108 4.213 4.320 0.002 0.000 0.212 109 A C 1.696 179.187 177.584 -0.154 0.000 1.199 109 A CA 1.412 53.269 52.037 -0.300 0.000 0.613 109 A CB -1.030 17.956 19.000 -0.024 0.000 0.846 109 A HN 0.256 nan 8.150 nan 0.000 0.446 110 N N -0.300 118.344 118.700 -0.093 0.000 2.268 110 N HA 0.093 4.834 4.740 0.002 0.000 0.204 110 N C -0.702 174.779 175.510 -0.049 0.000 1.124 110 N CA 0.489 53.510 53.050 -0.049 0.000 0.838 110 N CB 0.013 38.485 38.487 -0.025 0.000 0.994 110 N HN 0.181 nan 8.380 nan 0.000 0.489 111 T N -0.002 114.517 114.554 -0.058 0.000 2.921 111 T HA 0.407 4.758 4.350 0.002 0.000 0.297 111 T C -0.359 174.323 174.700 -0.030 0.000 1.013 111 T CA -0.765 61.305 62.100 -0.050 0.000 0.990 111 T CB 2.096 70.956 68.868 -0.014 0.000 1.023 111 T HN 0.001 nan 8.240 nan 0.000 0.447 112 R N 1.599 122.057 120.500 -0.070 0.000 2.349 112 R HA 0.543 4.884 4.340 0.002 0.000 0.299 112 R C -1.157 175.097 176.300 -0.076 0.000 1.027 112 R CA -0.595 55.514 56.100 0.015 0.000 0.958 112 R CB 0.940 31.289 30.300 0.082 0.000 1.047 112 R HN 0.582 nan 8.270 nan 0.000 0.468 113 Y N 1.663 122.035 120.300 0.121 0.000 2.485 113 Y HA 0.426 4.977 4.550 0.002 0.000 0.345 113 Y C -0.568 175.487 175.900 0.258 0.000 0.998 113 Y CA -0.973 57.220 58.100 0.155 0.000 1.059 113 Y CB 1.925 40.565 38.460 0.299 0.000 1.234 113 Y HN 0.345 nan 8.280 nan 0.000 0.461 114 L N 4.287 125.665 121.223 0.258 0.000 2.471 114 L HA 0.554 4.895 4.340 0.002 0.000 0.263 114 L C -2.081 174.861 176.870 0.121 0.000 0.985 114 L CA -0.419 54.579 54.840 0.263 0.000 0.868 114 L CB 0.141 42.286 42.059 0.145 0.000 1.203 114 L HN 0.370 nan 8.230 nan 0.000 0.429 115 F N 4.853 124.943 119.950 0.234 0.000 2.404 115 F HA 0.369 4.897 4.527 0.002 0.000 0.345 115 F C 1.103 177.016 175.800 0.188 0.000 1.110 115 F CA -0.418 57.722 58.000 0.233 0.000 1.130 115 F CB 1.350 40.556 39.000 0.344 0.000 1.129 115 F HN 0.379 nan 8.300 nan 0.000 0.500 116 L N 2.971 124.333 121.223 0.232 0.000 2.591 116 L HA 0.340 4.681 4.340 0.002 0.000 0.228 116 L C 1.054 178.000 176.870 0.126 0.000 1.133 116 L CA 0.345 55.281 54.840 0.159 0.000 0.880 116 L CB -0.912 41.204 42.059 0.095 0.000 1.033 116 L HN 0.912 nan 8.230 nan 0.000 0.450 117 G N -0.926 107.828 108.800 -0.078 0.000 2.316 117 G HA2 -0.094 3.867 3.960 0.002 0.000 0.349 117 G HA3 -0.094 3.867 3.960 0.002 0.000 0.349 117 G C -1.224 173.058 174.900 -1.030 0.000 1.274 117 G CA -0.798 43.886 45.100 -0.694 0.000 1.018 117 G HN 0.027 nan 8.290 nan 0.000 0.486 118 D N -0.866 118.827 120.400 -1.178 0.000 3.038 118 D HA -0.150 4.491 4.640 0.002 0.000 0.229 118 D C 0.690 176.406 176.300 -0.972 0.000 1.182 118 D CA 1.613 54.981 54.000 -1.053 0.000 0.852 118 D CB -0.933 39.253 40.800 -1.023 0.000 0.932 118 D HN 0.614 nan 8.370 nan 0.000 0.406 119 Y N -1.344 118.731 120.300 -0.376 0.000 2.476 119 Y HA 0.120 4.671 4.550 0.002 0.000 0.283 119 Y C 1.707 177.489 175.900 -0.197 0.000 1.109 119 Y CA 0.080 58.051 58.100 -0.216 0.000 1.246 119 Y CB 0.039 38.423 38.460 -0.127 0.000 1.068 119 Y HN 0.239 nan 8.280 nan 0.000 0.552 120 V N -2.594 117.195 119.914 -0.208 0.000 3.211 120 V HA 0.573 4.694 4.120 0.002 0.000 0.319 120 V C -0.292 175.803 176.094 0.003 0.000 1.096 120 V CA -1.458 60.712 62.300 -0.217 0.000 1.029 120 V CB 1.375 32.835 31.823 -0.606 0.000 1.137 120 V HN 0.234 nan 8.190 nan 0.000 0.453 121 D N -0.032 120.420 120.400 0.086 0.000 10.640 121 D HA -0.136 4.505 4.640 0.002 0.000 0.360 121 D C 0.975 177.290 176.300 0.025 0.000 3.073 121 D CA 0.761 54.835 54.000 0.124 0.000 2.519 121 D CB -0.264 40.635 40.800 0.164 0.000 1.179 121 D HN 0.958 nan 8.370 nan 0.000 0.978 122 R N -1.877 118.575 120.500 -0.079 0.000 1.258 122 R HA -0.206 4.135 4.340 0.002 0.000 0.031 122 R C 1.089 177.365 176.300 -0.041 0.000 0.958 122 R CA 2.435 58.464 56.100 -0.118 0.000 1.916 122 R CB -2.162 27.945 30.300 -0.322 0.000 0.240 122 R HN 0.770 nan 8.270 nan 0.000 0.707 123 G N -0.202 108.624 108.800 0.042 0.000 2.390 123 G HA2 0.390 4.351 3.960 0.002 0.000 0.270 123 G HA3 0.390 4.351 3.960 0.002 0.000 0.270 123 G C -0.114 174.784 174.900 -0.004 0.000 1.211 123 G CA -0.375 44.795 45.100 0.116 0.000 0.842 123 G HN 0.274 nan 8.290 nan 0.000 0.519 124 Y N 1.391 121.543 120.300 -0.247 0.000 2.550 124 Y HA 0.229 4.780 4.550 0.001 0.000 0.351 124 Y C 0.346 175.828 175.900 -0.697 0.000 1.160 124 Y CA -0.254 57.523 58.100 -0.538 0.000 1.337 124 Y CB -0.231 37.622 38.460 -1.012 0.000 1.196 124 Y HN 0.450 nan 8.280 nan 0.000 0.498 125 F N -2.711 117.382 119.950 0.238 0.000 2.739 125 F HA 0.187 4.714 4.527 0.001 0.000 0.366 125 F C 1.490 177.406 175.800 0.193 0.000 1.279 125 F CA -0.506 57.648 58.000 0.256 0.000 1.151 125 F CB -0.096 39.118 39.000 0.357 0.000 1.132 125 F HN -0.195 nan 8.300 nan 0.000 0.511 126 S N 0.432 116.301 115.700 0.282 0.000 2.374 126 S HA -0.213 4.258 4.470 0.002 0.000 0.227 126 S C 2.148 176.882 174.600 0.223 0.000 1.037 126 S CA 1.461 59.793 58.200 0.219 0.000 1.024 126 S CB -0.170 63.145 63.200 0.192 0.000 0.861 126 S HN 0.422 nan 8.310 nan 0.000 0.456 127 I N 1.770 122.543 120.570 0.338 0.000 2.394 127 I HA -0.099 4.072 4.170 0.002 0.000 0.251 127 I C 1.944 178.154 176.117 0.155 0.000 1.136 127 I CA 1.284 62.783 61.300 0.332 0.000 1.425 127 I CB -0.303 37.905 38.000 0.347 0.000 1.079 127 I HN 0.088 nan 8.210 nan 0.000 0.425 128 E N -0.628 119.608 120.200 0.061 0.000 2.106 128 E HA -0.176 4.175 4.350 0.002 0.000 0.192 128 E C 2.328 178.894 176.600 -0.058 0.000 0.984 128 E CA 1.397 57.646 56.400 -0.251 0.000 0.806 128 E CB -0.383 28.808 29.700 -0.847 0.000 0.750 128 E HN 0.505 nan 8.360 nan 0.000 0.458 129 C N -0.314 119.098 119.300 0.187 0.000 2.432 129 C HA -0.017 4.444 4.460 0.002 0.000 0.282 129 C C 2.438 177.552 174.990 0.207 0.000 1.388 129 C CA 0.218 59.441 59.018 0.341 0.000 1.777 129 C CB -0.610 27.319 27.740 0.316 0.000 1.882 129 C HN 0.235 nan 8.230 nan 0.000 0.520 130 V N 0.547 120.521 119.914 0.100 0.000 2.331 130 V HA -0.105 4.016 4.120 0.002 0.000 0.242 130 V C 2.281 178.405 176.094 0.050 0.000 1.034 130 V CA 1.445 63.714 62.300 -0.053 0.000 1.027 130 V CB -0.679 30.993 31.823 -0.252 0.000 0.667 130 V HN 0.463 nan 8.190 nan 0.000 0.457 131 L N -1.135 120.120 121.223 0.053 0.000 2.127 131 L HA -0.219 4.122 4.340 0.002 0.000 0.211 131 L C 2.479 179.464 176.870 0.193 0.000 1.089 131 L CA 1.915 56.809 54.840 0.090 0.000 0.757 131 L CB -0.556 41.536 42.059 0.056 0.000 0.899 131 L HN 0.407 nan 8.230 nan 0.000 0.434 132 Y N -0.056 120.318 120.300 0.124 0.000 2.269 132 Y HA -0.062 4.489 4.550 0.001 0.000 0.294 132 Y C 2.250 178.196 175.900 0.077 0.000 1.120 132 Y CA 1.045 59.228 58.100 0.139 0.000 1.159 132 Y CB 0.036 38.685 38.460 0.314 0.000 1.024 132 Y HN -0.046 nan 8.280 nan 0.000 0.532 133 L N -1.480 119.817 121.223 0.124 0.000 2.093 133 L HA -0.240 4.101 4.340 0.002 0.000 0.208 133 L C 2.329 179.146 176.870 -0.088 0.000 1.085 133 L CA 1.064 55.845 54.840 -0.098 0.000 0.755 133 L CB -0.532 41.404 42.059 -0.206 0.000 0.904 133 L HN 0.421 nan 8.230 nan 0.000 0.435 134 W N -0.321 120.860 121.300 -0.200 0.000 2.436 134 W HA -0.078 4.583 4.660 0.002 0.000 0.284 134 W C 2.485 178.905 176.519 -0.164 0.000 1.225 134 W CA 0.797 58.053 57.345 -0.148 0.000 1.271 134 W CB 0.064 29.475 29.460 -0.082 0.000 1.114 134 W HN 0.168 nan 8.180 nan 0.000 0.559 135 A N 0.120 122.938 122.820 -0.003 0.000 1.968 135 A HA -0.114 4.207 4.320 0.002 0.000 0.217 135 A C 1.956 179.379 177.584 -0.268 0.000 1.169 135 A CA 0.934 52.878 52.037 -0.155 0.000 0.638 135 A CB -0.876 18.019 19.000 -0.176 0.000 0.812 135 A HN 0.233 nan 8.150 nan 0.000 0.446 136 L N -1.170 119.854 121.223 -0.331 0.000 2.240 136 L HA -0.071 4.270 4.340 0.002 0.000 0.211 136 L C 2.469 179.223 176.870 -0.193 0.000 1.106 136 L CA 1.341 56.001 54.840 -0.300 0.000 0.793 136 L CB -0.188 41.604 42.059 -0.444 0.000 0.927 136 L HN 0.291 nan 8.230 nan 0.000 0.446 137 K N 0.960 121.209 120.400 -0.252 0.000 2.148 137 K HA -0.090 4.231 4.320 0.002 0.000 0.204 137 K C 1.783 178.257 176.600 -0.210 0.000 1.050 137 K CA 1.334 57.458 56.287 -0.272 0.000 0.942 137 K CB -0.125 32.113 32.500 -0.436 0.000 0.724 137 K HN 0.186 nan 8.250 nan 0.000 0.446 138 I N -0.056 120.402 120.570 -0.186 0.000 2.193 138 I HA -0.206 3.965 4.170 0.002 0.000 0.240 138 I C 2.005 177.998 176.117 -0.207 0.000 1.084 138 I CA 0.625 61.837 61.300 -0.145 0.000 1.365 138 I CB -0.307 37.639 38.000 -0.089 0.000 1.064 138 I HN 0.123 nan 8.210 nan 0.000 0.410 139 L N 0.217 121.248 121.223 -0.320 0.000 2.131 139 L HA -0.127 4.214 4.340 0.002 0.000 0.210 139 L C 0.074 176.535 176.870 -0.681 0.000 1.092 139 L CA 1.869 56.383 54.840 -0.543 0.000 0.759 139 L CB -0.383 41.233 42.059 -0.739 0.000 0.903 139 L HN 0.186 nan 8.230 nan 0.000 0.435 140 Y N -0.297 119.889 120.300 -0.191 0.000 2.705 140 Y HA 0.373 4.924 4.550 0.002 0.000 0.355 140 Y C -1.742 174.010 175.900 -0.248 0.000 1.039 140 Y CA -2.142 55.842 58.100 -0.194 0.000 1.233 140 Y CB 0.350 38.691 38.460 -0.198 0.000 1.103 140 Y HN 0.029 nan 8.280 nan 0.000 0.624 141 P HA -0.077 nan 4.420 nan 0.000 0.221 141 P C 0.678 177.827 177.300 -0.252 0.000 1.155 141 P CA 1.078 64.079 63.100 -0.165 0.000 0.812 141 P CB 0.636 32.280 31.700 -0.094 0.000 0.801 142 K N -0.397 119.903 120.400 -0.167 0.000 2.437 142 K HA 0.223 4.544 4.320 0.002 0.000 0.205 142 K C 0.993 177.471 176.600 -0.204 0.000 1.026 142 K CA 0.335 56.558 56.287 -0.106 0.000 1.153 142 K CB 0.134 32.669 32.500 0.059 0.000 0.863 142 K HN 0.166 nan 8.250 nan 0.000 0.502 143 T N -0.430 113.875 114.554 -0.415 0.000 3.221 143 T HA 0.120 4.471 4.350 0.002 0.000 0.250 143 T C 0.269 174.690 174.700 -0.465 0.000 0.988 143 T CA -0.397 61.537 62.100 -0.277 0.000 1.163 143 T CB 0.300 69.104 68.868 -0.107 0.000 1.098 143 T HN -0.006 nan 8.240 nan 0.000 0.422 144 L N 3.010 123.982 121.223 -0.419 0.000 2.325 144 L HA 0.484 4.825 4.340 0.002 0.000 0.284 144 L C -1.595 175.023 176.870 -0.420 0.000 1.089 144 L CA -0.170 54.536 54.840 -0.223 0.000 0.836 144 L CB -0.611 41.374 42.059 -0.122 0.000 1.184 144 L HN 0.182 nan 8.230 nan 0.000 0.444 145 F N 5.610 125.663 119.950 0.171 0.000 2.458 145 F HA 0.514 5.042 4.527 0.002 0.000 0.336 145 F C 0.024 175.920 175.800 0.159 0.000 1.114 145 F CA -0.643 57.423 58.000 0.111 0.000 0.987 145 F CB 1.528 40.591 39.000 0.105 0.000 1.130 145 F HN 0.232 nan 8.300 nan 0.000 0.458 146 L N 4.597 125.943 121.223 0.205 0.000 2.341 146 L HA 0.573 4.914 4.340 0.002 0.000 0.278 146 L C -0.382 176.589 176.870 0.168 0.000 1.005 146 L CA -0.404 54.511 54.840 0.126 0.000 0.818 146 L CB 1.605 43.507 42.059 -0.262 0.000 1.259 146 L HN 0.558 nan 8.230 nan 0.000 0.418 147 L N 1.957 123.337 121.223 0.262 0.000 2.491 147 L HA 0.621 4.962 4.340 0.002 0.000 0.264 147 L C -0.081 176.864 176.870 0.125 0.000 1.053 147 L CA -1.020 53.915 54.840 0.158 0.000 0.858 147 L CB 1.438 43.571 42.059 0.123 0.000 1.519 147 L HN 0.541 nan 8.230 nan 0.000 0.508 148 R N -0.425 120.074 120.500 -0.002 0.000 2.437 148 R HA 0.527 4.868 4.340 0.002 0.000 0.310 148 R C -0.560 175.553 176.300 -0.311 0.000 0.955 148 R CA -0.323 55.706 56.100 -0.118 0.000 0.851 148 R CB 1.625 31.880 30.300 -0.075 0.000 1.161 148 R HN 0.766 nan 8.270 nan 0.000 0.446 149 G N 1.445 109.890 108.800 -0.591 0.000 2.491 149 G HA2 0.046 4.007 3.960 0.002 0.000 0.327 149 G HA3 0.046 4.007 3.960 0.002 0.000 0.327 149 G C 0.590 175.048 174.900 -0.737 0.000 1.189 149 G CA -0.726 43.699 45.100 -1.126 0.000 0.956 149 G HN 0.815 nan 8.290 nan 0.000 0.491 150 N N -0.754 117.479 118.700 -0.779 0.000 2.519 150 N HA -0.149 4.592 4.740 0.002 0.000 0.186 150 N C 0.875 176.156 175.510 -0.383 0.000 1.062 150 N CA 1.025 53.684 53.050 -0.650 0.000 0.910 150 N CB -0.238 37.423 38.487 -1.377 0.000 0.958 150 N HN 0.674 nan 8.380 nan 0.000 0.445 151 H N -0.446 118.381 119.070 -0.406 0.000 2.539 151 H HA 0.161 4.718 4.556 0.001 0.000 0.269 151 H C 0.248 175.437 175.328 -0.231 0.000 0.980 151 H CA 0.062 55.975 56.048 -0.225 0.000 1.152 151 H CB 0.618 30.255 29.762 -0.208 0.000 1.407 151 H HN 0.255 nan 8.280 nan 0.000 0.564 152 E N 0.982 121.021 120.200 -0.269 0.000 2.359 152 E HA 0.031 4.382 4.350 0.002 0.000 0.187 152 E C 0.154 176.772 176.600 0.030 0.000 1.081 152 E CA -0.168 55.983 56.400 -0.415 0.000 0.929 152 E CB -0.260 29.066 29.700 -0.624 0.000 1.086 152 E HN 0.389 nan 8.360 nan 0.000 0.462 153 C N -1.460 117.914 119.300 0.123 0.000 2.595 153 C HA 0.533 4.994 4.460 0.002 0.000 0.338 153 C C 1.721 176.851 174.990 0.233 0.000 1.219 153 C CA -1.040 58.095 59.018 0.194 0.000 1.811 153 C CB 2.056 29.923 27.740 0.212 0.000 2.313 153 C HN 0.282 nan 8.230 nan 0.000 0.499 154 R N 0.592 121.173 120.500 0.134 0.000 2.073 154 R HA -0.091 4.250 4.340 0.002 0.000 0.229 154 R C 1.590 177.983 176.300 0.155 0.000 1.120 154 R CA 2.010 58.187 56.100 0.129 0.000 0.967 154 R CB -1.375 28.917 30.300 -0.015 0.000 0.862 154 R HN 0.935 nan 8.270 nan 0.000 0.436 155 H N 0.740 119.953 119.070 0.238 0.000 2.457 155 H HA 0.057 4.614 4.556 0.002 0.000 0.297 155 H C 1.801 177.289 175.328 0.266 0.000 1.092 155 H CA 0.948 57.124 56.048 0.213 0.000 1.309 155 H CB 0.181 30.030 29.762 0.145 0.000 1.382 155 H HN -0.004 nan 8.280 nan 0.000 0.535 156 L N 0.448 121.911 121.223 0.400 0.000 2.567 156 L HA 0.023 4.364 4.340 0.002 0.000 0.225 156 L C 1.641 178.839 176.870 0.547 0.000 1.119 156 L CA 1.026 56.130 54.840 0.440 0.000 0.871 156 L CB -0.252 41.907 42.059 0.167 0.000 1.036 156 L HN 0.478 nan 8.230 nan 0.000 0.459 157 T N -5.525 109.319 114.554 0.483 0.000 2.990 157 T HA 0.014 4.365 4.350 0.002 0.000 0.250 157 T C 1.470 176.403 174.700 0.389 0.000 1.041 157 T CA -0.036 62.387 62.100 0.538 0.000 1.010 157 T CB 0.521 69.824 68.868 0.725 0.000 1.003 157 T HN 0.146 nan 8.240 nan 0.000 0.499 158 E N -0.123 120.281 120.200 0.341 0.000 2.076 158 E HA -0.009 4.341 4.350 0.002 0.000 0.190 158 E C 1.669 178.390 176.600 0.203 0.000 0.979 158 E CA 0.479 57.001 56.400 0.203 0.000 0.807 158 E CB -0.073 29.761 29.700 0.223 0.000 0.761 158 E HN 0.624 nan 8.360 nan 0.000 0.454 159 Y N -0.404 119.975 120.300 0.133 0.000 2.243 159 Y HA -0.046 4.505 4.550 0.002 0.000 0.293 159 Y C 0.641 176.484 175.900 -0.096 0.000 1.124 159 Y CA 0.928 59.027 58.100 -0.003 0.000 1.159 159 Y CB 0.148 38.596 38.460 -0.021 0.000 1.008 159 Y HN -0.075 nan 8.280 nan 0.000 0.527 160 F N -0.585 119.528 119.950 0.273 0.000 2.219 160 F HA 0.101 4.629 4.527 0.001 0.000 0.249 160 F C 2.049 177.896 175.800 0.078 0.000 0.872 160 F CA 0.617 58.718 58.000 0.169 0.000 1.132 160 F CB -0.308 38.861 39.000 0.283 0.000 1.994 160 F HN -0.206 nan 8.300 nan 0.000 0.603 161 T N -2.468 112.273 114.554 0.312 0.000 3.086 161 T HA -0.002 4.349 4.350 0.002 0.000 0.250 161 T C 1.380 176.158 174.700 0.132 0.000 1.074 161 T CA 0.166 62.328 62.100 0.104 0.000 0.988 161 T CB -0.562 68.207 68.868 -0.164 0.000 0.988 161 T HN 0.345 nan 8.240 nan 0.000 0.530 162 F N 2.334 122.331 119.950 0.078 0.000 2.259 162 F HA 0.293 4.821 4.527 0.002 0.000 0.298 162 F C 2.034 177.816 175.800 -0.029 0.000 1.088 162 F CA 0.370 58.411 58.000 0.068 0.000 1.358 162 F CB -0.106 39.029 39.000 0.225 0.000 1.040 162 F HN 0.043 nan 8.300 nan 0.000 0.505 163 K N -0.198 120.049 120.400 -0.255 0.000 2.025 163 K HA -0.230 4.091 4.320 0.002 0.000 0.207 163 K C 2.149 178.405 176.600 -0.573 0.000 1.049 163 K CA 1.436 57.276 56.287 -0.745 0.000 0.933 163 K CB -0.250 31.809 32.500 -0.735 0.000 0.714 163 K HN 0.163 nan 8.250 nan 0.000 0.438 164 Q N 1.012 120.592 119.800 -0.366 0.000 2.364 164 Q HA -0.156 4.185 4.340 0.002 0.000 0.207 164 Q C 1.512 177.153 176.000 -0.599 0.000 0.970 164 Q CA 1.519 57.123 55.803 -0.333 0.000 0.888 164 Q CB 0.149 28.805 28.738 -0.136 0.000 0.951 164 Q HN 0.434 nan 8.270 nan 0.000 0.469 165 E N -1.680 118.076 120.200 -0.740 0.000 2.042 165 E HA -0.115 4.236 4.350 0.002 0.000 0.189 165 E C 1.662 177.813 176.600 -0.748 0.000 0.974 165 E CA 1.139 56.848 56.400 -1.150 0.000 0.806 165 E CB -0.265 29.019 29.700 -0.693 0.000 0.769 165 E HN 0.417 nan 8.360 nan 0.000 0.451 166 C N 1.178 120.126 119.300 -0.587 0.000 2.425 166 C HA -0.040 4.421 4.460 0.002 0.000 0.277 166 C C 2.465 177.284 174.990 -0.284 0.000 1.280 166 C CA 0.807 59.592 59.018 -0.390 0.000 1.744 166 C CB -0.660 26.814 27.740 -0.443 0.000 1.989 166 C HN 0.432 nan 8.230 nan 0.000 0.491 167 K N 0.470 120.662 120.400 -0.346 0.000 2.025 167 K HA -0.057 4.264 4.320 0.002 0.000 0.207 167 K C 1.755 178.225 176.600 -0.216 0.000 1.049 167 K CA 1.327 57.468 56.287 -0.244 0.000 0.933 167 K CB -0.194 32.159 32.500 -0.245 0.000 0.714 167 K HN 0.486 nan 8.250 nan 0.000 0.438 168 I N 1.040 121.424 120.570 -0.310 0.000 2.233 168 I HA -0.243 3.928 4.170 0.002 0.000 0.243 168 I C 2.148 178.100 176.117 -0.276 0.000 1.093 168 I CA 1.271 62.408 61.300 -0.273 0.000 1.380 168 I CB -0.086 37.718 38.000 -0.328 0.000 1.067 168 I HN 0.098 nan 8.210 nan 0.000 0.413 169 K N -0.518 119.632 120.400 -0.417 0.000 2.116 169 K HA -0.035 4.286 4.320 0.002 0.000 0.203 169 K C 0.647 176.821 176.600 -0.710 0.000 1.052 169 K CA 1.279 57.248 56.287 -0.531 0.000 0.952 169 K CB 0.205 32.334 32.500 -0.618 0.000 0.729 169 K HN 0.277 nan 8.250 nan 0.000 0.446 170 Y N -0.879 119.352 120.300 -0.115 0.000 2.327 170 Y HA 0.103 4.654 4.550 0.001 0.000 0.133 170 Y C 0.485 176.331 175.900 -0.090 0.000 1.844 170 Y CA -0.882 57.170 58.100 -0.080 0.000 1.543 170 Y CB 0.498 38.912 38.460 -0.076 0.000 1.194 170 Y HN -0.150 nan 8.280 nan 0.000 0.291 171 S N -0.746 115.024 115.700 0.116 0.000 2.661 171 S HA 0.283 4.753 4.470 0.002 0.000 0.285 171 S C 0.028 174.617 174.600 -0.018 0.000 1.138 171 S CA -0.774 57.436 58.200 0.016 0.000 0.855 171 S CB 1.977 65.190 63.200 0.022 0.000 1.136 171 S HN 0.534 nan 8.310 nan 0.000 0.484 172 E N -0.234 119.946 120.200 -0.033 0.000 2.478 172 E HA 0.017 4.368 4.350 0.002 0.000 0.198 172 E C 1.517 178.143 176.600 0.045 0.000 1.046 172 E CA 0.259 56.649 56.400 -0.017 0.000 0.870 172 E CB 0.034 29.709 29.700 -0.041 0.000 0.818 172 E HN 0.529 nan 8.360 nan 0.000 0.527 173 R N -0.722 119.782 120.500 0.007 0.000 2.173 173 R HA 0.030 4.371 4.340 0.002 0.000 0.208 173 R C 2.115 178.389 176.300 -0.044 0.000 1.035 173 R CA 0.385 56.478 56.100 -0.012 0.000 1.004 173 R CB 0.343 30.631 30.300 -0.019 0.000 0.917 173 R HN 0.036 nan 8.270 nan 0.000 0.462 174 V N 0.239 120.126 119.914 -0.045 0.000 2.871 174 V HA -0.189 3.932 4.120 0.002 0.000 0.256 174 V C 1.683 177.710 176.094 -0.112 0.000 1.082 174 V CA 1.175 63.415 62.300 -0.100 0.000 1.105 174 V CB -0.478 31.279 31.823 -0.108 0.000 0.713 174 V HN 0.280 nan 8.190 nan 0.000 0.473 175 Y N 1.265 121.435 120.300 -0.216 0.000 2.220 175 Y HA -0.130 4.421 4.550 0.001 0.000 0.291 175 Y C 2.215 177.996 175.900 -0.198 0.000 1.129 175 Y CA 1.584 59.516 58.100 -0.279 0.000 1.161 175 Y CB -0.181 38.104 38.460 -0.292 0.000 0.997 175 Y HN 0.276 nan 8.280 nan 0.000 0.522 176 D N 0.023 120.310 120.400 -0.189 0.000 2.348 176 D HA -0.058 4.583 4.640 0.002 0.000 0.216 176 D C 1.958 178.125 176.300 -0.222 0.000 0.970 176 D CA 0.977 54.843 54.000 -0.223 0.000 0.889 176 D CB 0.074 40.826 40.800 -0.079 0.000 0.912 176 D HN 0.524 nan 8.370 nan 0.000 0.524 177 A N 0.096 122.782 122.820 -0.223 0.000 1.903 177 A HA -0.084 4.237 4.320 0.002 0.000 0.213 177 A C 2.469 179.856 177.584 -0.328 0.000 1.185 177 A CA 0.508 52.418 52.037 -0.211 0.000 0.628 177 A CB -0.612 18.277 19.000 -0.184 0.000 0.830 177 A HN 0.288 nan 8.150 nan 0.000 0.446 178 C N -0.607 118.411 119.300 -0.469 0.000 2.446 178 C HA -0.083 4.378 4.460 0.002 0.000 0.277 178 C C 2.844 177.211 174.990 -1.039 0.000 1.275 178 C CA 1.178 59.690 59.018 -0.844 0.000 1.727 178 C CB -0.963 26.384 27.740 -0.655 0.000 2.010 178 C HN 0.547 nan 8.230 nan 0.000 0.486 179 M N 0.514 119.711 119.600 -0.671 0.000 2.213 179 M HA -0.102 4.379 4.480 0.002 0.000 0.263 179 M C 1.577 177.768 176.300 -0.182 0.000 1.062 179 M CA 1.523 56.579 55.300 -0.406 0.000 1.105 179 M CB -1.240 31.093 32.600 -0.445 0.000 1.385 179 M HN 0.423 nan 8.290 nan 0.000 0.417 180 D N 0.036 120.330 120.400 -0.177 0.000 2.249 180 D HA 0.060 4.701 4.640 0.002 0.000 0.205 180 D C 1.892 178.216 176.300 0.039 0.000 0.962 180 D CA 0.998 54.975 54.000 -0.038 0.000 0.860 180 D CB 0.241 41.018 40.800 -0.038 0.000 0.955 180 D HN 0.282 nan 8.370 nan 0.000 0.505 181 A N 0.378 123.183 122.820 -0.025 0.000 1.970 181 A HA -0.071 4.250 4.320 0.002 0.000 0.216 181 A C 1.704 179.520 177.584 0.387 0.000 1.170 181 A CA 0.509 52.652 52.037 0.178 0.000 0.645 181 A CB -0.568 18.521 19.000 0.149 0.000 0.816 181 A HN 0.063 nan 8.150 nan 0.000 0.447 182 F N 0.851 120.898 119.950 0.163 0.000 2.365 182 F HA -0.049 4.479 4.527 0.002 0.000 0.300 182 F C 1.396 177.243 175.800 0.079 0.000 1.090 182 F CA 0.942 59.035 58.000 0.155 0.000 1.408 182 F CB -0.823 38.222 39.000 0.076 0.000 1.060 182 F HN 0.256 nan 8.300 nan 0.000 0.534 183 D N -1.555 118.984 120.400 0.231 0.000 2.323 183 D HA -0.035 4.605 4.640 0.002 0.000 0.209 183 D C 1.973 178.205 176.300 -0.114 0.000 0.973 183 D CA 0.655 54.703 54.000 0.080 0.000 0.874 183 D CB -0.248 40.623 40.800 0.118 0.000 0.930 183 D HN 0.161 nan 8.370 nan 0.000 0.521 184 C N 0.383 119.695 119.300 0.020 0.000 2.562 184 C HA 0.215 4.676 4.460 0.002 0.000 0.266 184 C C 0.944 175.885 174.990 -0.082 0.000 1.382 184 C CA -0.609 58.376 59.018 -0.055 0.000 1.742 184 C CB -1.117 26.752 27.740 0.216 0.000 1.812 184 C HN 0.235 nan 8.230 nan 0.000 0.559 185 L N 2.456 123.684 121.223 0.009 0.000 2.360 185 L HA 0.221 4.562 4.340 0.002 0.000 0.276 185 L C -2.210 174.626 176.870 -0.056 0.000 1.121 185 L CA -1.299 53.558 54.840 0.030 0.000 0.845 185 L CB 0.465 42.614 42.059 0.149 0.000 1.143 185 L HN -0.106 nan 8.230 nan 0.000 0.452 186 P HA 0.053 nan 4.420 nan 0.000 0.268 186 P C 0.503 177.790 177.300 -0.021 0.000 1.205 186 P CA -0.129 62.949 63.100 -0.036 0.000 0.771 186 P CB 0.730 32.432 31.700 0.004 0.000 0.858 187 L N 1.204 122.409 121.223 -0.029 0.000 2.068 187 L HA 0.095 4.436 4.340 0.002 0.000 0.204 187 L C 1.239 178.108 176.870 -0.002 0.000 1.076 187 L CA 1.234 56.063 54.840 -0.018 0.000 0.753 187 L CB -0.561 41.487 42.059 -0.018 0.000 0.910 187 L HN 0.393 nan 8.230 nan 0.000 0.439 188 A N -0.708 122.113 122.820 0.001 0.000 2.437 188 A HA 0.871 5.192 4.320 0.002 0.000 0.288 188 A C -1.199 176.384 177.584 -0.001 0.000 1.201 188 A CA -0.033 52.008 52.037 0.007 0.000 0.795 188 A CB 1.501 20.510 19.000 0.014 0.000 1.359 188 A HN 0.105 nan 8.150 nan 0.000 0.435 189 A N -0.438 122.381 122.820 -0.001 0.000 2.488 189 A HA 0.601 4.922 4.320 0.002 0.000 0.298 189 A C -1.706 175.871 177.584 -0.012 0.000 1.044 189 A CA -0.344 51.674 52.037 -0.031 0.000 0.693 189 A CB 1.212 20.187 19.000 -0.041 0.000 1.272 189 A HN 1.546 nan 8.150 nan 0.000 0.402 190 L N 3.454 124.655 121.223 -0.037 0.000 2.287 190 L HA 0.477 4.818 4.340 0.002 0.000 0.280 190 L C -0.135 176.724 176.870 -0.019 0.000 1.055 190 L CA -0.146 54.684 54.840 -0.017 0.000 0.863 190 L CB 0.687 42.727 42.059 -0.031 0.000 1.245 190 L HN 0.776 nan 8.230 nan 0.000 0.432 191 M N 5.214 124.839 119.600 0.041 0.000 2.094 191 M HA 0.185 4.665 4.480 0.002 0.000 0.348 191 M C 0.558 176.921 176.300 0.106 0.000 1.267 191 M CA 0.361 55.712 55.300 0.085 0.000 1.125 191 M CB -0.112 32.563 32.600 0.124 0.000 1.527 191 M HN 0.828 nan 8.290 nan 0.000 0.447 192 N N 4.103 122.845 118.700 0.071 0.000 2.735 192 N HA -0.175 4.566 4.740 0.002 0.000 0.248 192 N C -0.376 175.097 175.510 -0.062 0.000 1.083 192 N CA 0.775 53.861 53.050 0.060 0.000 0.703 192 N CB -0.169 38.462 38.487 0.240 0.000 1.005 192 N HN 0.888 nan 8.380 nan 0.000 0.550 193 Q N -2.385 117.366 119.800 -0.081 0.000 2.401 193 Q HA -0.280 4.061 4.340 0.002 0.000 0.244 193 Q C 0.628 176.498 176.000 -0.217 0.000 0.941 193 Q CA 2.022 57.753 55.803 -0.120 0.000 1.179 193 Q CB -1.338 27.344 28.738 -0.094 0.000 1.665 193 Q HN 0.811 nan 8.270 nan 0.000 0.547 194 Q N -1.718 117.861 119.800 -0.368 0.000 2.342 194 Q HA 0.247 4.588 4.340 0.002 0.000 0.261 194 Q C -0.222 175.289 176.000 -0.815 0.000 0.841 194 Q CA 0.173 55.566 55.803 -0.683 0.000 0.969 194 Q CB 0.886 28.992 28.738 -1.053 0.000 1.136 194 Q HN 0.241 nan 8.270 nan 0.000 0.528 195 F N 1.097 120.978 119.950 -0.116 0.000 2.495 195 F HA 0.400 4.927 4.527 0.002 0.000 0.327 195 F C -0.427 175.351 175.800 -0.037 0.000 1.103 195 F CA -1.038 56.911 58.000 -0.085 0.000 0.949 195 F CB 1.739 40.655 39.000 -0.141 0.000 1.142 195 F HN -0.085 nan 8.300 nan 0.000 0.457 196 L N 4.132 125.476 121.223 0.202 0.000 2.282 196 L HA 0.556 4.897 4.340 0.002 0.000 0.288 196 L C -1.355 175.575 176.870 0.100 0.000 1.033 196 L CA -0.329 54.595 54.840 0.139 0.000 0.807 196 L CB 0.866 43.041 42.059 0.193 0.000 1.209 196 L HN 0.756 nan 8.230 nan 0.000 0.423 197 C N 6.092 125.427 119.300 0.059 0.000 2.316 197 C HA 0.652 5.113 4.460 0.002 0.000 0.324 197 C C 0.428 175.426 174.990 0.014 0.000 1.226 197 C CA -0.867 58.167 59.018 0.027 0.000 1.450 197 C CB 0.387 28.140 27.740 0.022 0.000 2.123 197 C HN 0.635 nan 8.230 nan 0.000 0.454 198 V N 0.262 120.174 119.914 -0.004 0.000 3.164 198 V HA 0.561 4.682 4.120 0.002 0.000 0.313 198 V C 0.705 176.805 176.094 0.010 0.000 1.188 198 V CA -0.490 61.809 62.300 -0.002 0.000 1.058 198 V CB 1.262 33.063 31.823 -0.036 0.000 1.110 198 V HN 0.742 nan 8.190 nan 0.000 0.453 199 H N 0.724 119.734 119.070 -0.099 0.000 2.320 199 H HA 0.310 4.867 4.556 0.002 0.000 0.309 199 H C 1.785 177.028 175.328 -0.141 0.000 1.057 199 H CA 2.352 58.314 56.048 -0.143 0.000 1.374 199 H CB 0.010 29.627 29.762 -0.242 0.000 1.421 199 H HN 0.857 nan 8.280 nan 0.000 0.532 200 G N -1.616 107.075 108.800 -0.182 0.000 2.615 200 G HA2 0.430 4.390 3.960 0.002 0.000 0.213 200 G HA3 0.430 4.390 3.960 0.002 0.000 0.213 200 G C 0.594 175.561 174.900 0.113 0.000 1.215 200 G CA 0.555 45.576 45.100 -0.132 0.000 0.843 200 G HN 0.802 nan 8.290 nan 0.000 0.571 201 G N -1.027 107.824 108.800 0.085 0.000 2.591 201 G HA2 0.262 4.223 3.960 0.002 0.000 0.104 201 G HA3 0.262 4.223 3.960 0.002 0.000 0.104 201 G C -0.891 173.884 174.900 -0.208 0.000 1.097 201 G CA -0.502 44.554 45.100 -0.073 0.000 1.076 201 G HN 0.342 nan 8.290 nan 0.000 0.485 202 L N 0.362 121.324 121.223 -0.435 0.000 2.479 202 L HA 0.720 5.061 4.340 0.002 0.000 0.249 202 L C 0.572 177.454 176.870 0.021 0.000 1.178 202 L CA -0.481 54.189 54.840 -0.284 0.000 0.811 202 L CB 1.452 43.284 42.059 -0.379 0.000 1.187 202 L HN 0.558 nan 8.230 nan 0.000 0.480 203 S N -0.745 114.854 115.700 -0.168 0.000 2.536 203 S HA 0.451 4.922 4.470 0.002 0.000 0.271 203 S C -2.183 171.926 174.600 -0.819 0.000 1.134 203 S CA -1.159 56.804 58.200 -0.395 0.000 0.897 203 S CB 1.972 65.046 63.200 -0.211 0.000 1.094 203 S HN 0.375 nan 8.310 nan 0.000 0.473 204 P HA 0.049 nan 4.420 nan 0.000 0.229 204 P C 0.400 177.408 177.300 -0.487 0.000 1.160 204 P CA 0.745 63.152 63.100 -1.155 0.000 0.777 204 P CB 0.151 31.093 31.700 -1.264 0.000 0.814 205 E N -0.442 119.529 120.200 -0.381 0.000 2.478 205 E HA 0.132 4.483 4.350 0.002 0.000 0.194 205 E C 0.587 177.119 176.600 -0.114 0.000 1.045 205 E CA 0.097 56.384 56.400 -0.189 0.000 0.868 205 E CB 0.051 29.663 29.700 -0.148 0.000 0.885 205 E HN 0.332 nan 8.360 nan 0.000 0.505 206 I N 1.805 122.302 120.570 -0.122 0.000 2.405 206 I HA 0.133 4.304 4.170 0.002 0.000 0.280 206 I C 0.545 176.737 176.117 0.125 0.000 1.027 206 I CA -0.362 60.941 61.300 0.005 0.000 1.161 206 I CB 1.036 39.035 38.000 -0.003 0.000 1.300 206 I HN -0.024 nan 8.210 nan 0.000 0.463 207 N N 2.878 121.666 118.700 0.146 0.000 2.349 207 N HA 0.056 4.796 4.740 0.002 0.000 0.180 207 N C 0.777 176.406 175.510 0.199 0.000 1.024 207 N CA 0.910 54.071 53.050 0.185 0.000 0.869 207 N CB 0.529 39.069 38.487 0.089 0.000 1.022 207 N HN 0.614 nan 8.380 nan 0.000 0.433 208 T N -2.203 112.424 114.554 0.122 0.000 2.841 208 T HA 0.463 4.814 4.350 0.002 0.000 0.276 208 T C 1.281 176.003 174.700 0.037 0.000 1.003 208 T CA -0.666 61.423 62.100 -0.019 0.000 0.995 208 T CB 1.073 69.925 68.868 -0.028 0.000 1.260 208 T HN -0.126 nan 8.240 nan 0.000 0.581 209 L N 0.087 121.287 121.223 -0.038 0.000 2.478 209 L HA 0.090 4.431 4.340 0.002 0.000 0.223 209 L C 1.957 178.841 176.870 0.024 0.000 1.140 209 L CA 0.784 55.640 54.840 0.027 0.000 0.842 209 L CB -0.250 41.798 42.059 -0.018 0.000 0.953 209 L HN 0.726 nan 8.230 nan 0.000 0.452 210 D N -0.061 120.343 120.400 0.006 0.000 2.355 210 D HA -0.120 4.521 4.640 0.002 0.000 0.218 210 D C 1.335 177.647 176.300 0.020 0.000 1.004 210 D CA 0.686 54.690 54.000 0.006 0.000 0.880 210 D CB 0.245 41.041 40.800 -0.007 0.000 0.911 210 D HN 0.319 nan 8.370 nan 0.000 0.528 211 D N -0.403 120.019 120.400 0.037 0.000 2.333 211 D HA 0.049 4.690 4.640 0.002 0.000 0.208 211 D C 1.953 178.274 176.300 0.034 0.000 0.984 211 D CA 0.135 54.156 54.000 0.035 0.000 0.873 211 D CB 0.942 41.770 40.800 0.047 0.000 0.935 211 D HN 0.363 nan 8.370 nan 0.000 0.521 212 I N 0.438 121.036 120.570 0.046 0.000 2.731 212 I HA -0.044 4.127 4.170 0.002 0.000 0.260 212 I C 2.395 178.529 176.117 0.029 0.000 1.138 212 I CA 0.197 61.520 61.300 0.038 0.000 1.461 212 I CB 0.127 38.159 38.000 0.053 0.000 1.128 212 I HN -0.211 nan 8.210 nan 0.000 0.438 213 R N 1.306 121.823 120.500 0.029 0.000 2.096 213 R HA -0.070 4.271 4.340 0.002 0.000 0.235 213 R C 0.784 177.103 176.300 0.032 0.000 1.127 213 R CA 0.950 57.066 56.100 0.027 0.000 0.968 213 R CB -0.123 30.189 30.300 0.020 0.000 0.861 213 R HN 0.216 nan 8.270 nan 0.000 0.440 214 K N 1.304 121.720 120.400 0.028 0.000 2.778 214 K HA 0.283 4.604 4.320 0.002 0.000 0.238 214 K C -0.793 175.825 176.600 0.029 0.000 1.233 214 K CA -0.009 56.295 56.287 0.029 0.000 1.195 214 K CB 0.383 32.895 32.500 0.021 0.000 1.743 214 K HN 0.026 nan 8.250 nan 0.000 0.418 215 L N 0.375 121.621 121.223 0.038 0.000 2.370 215 L HA 0.307 4.648 4.340 0.002 0.000 0.266 215 L C -0.593 176.315 176.870 0.062 0.000 1.002 215 L CA -1.077 53.784 54.840 0.035 0.000 0.818 215 L CB 2.095 44.167 42.059 0.022 0.000 1.325 215 L HN 0.185 nan 8.230 nan 0.000 0.418 216 D N 2.321 122.759 120.400 0.063 0.000 2.393 216 D HA 0.214 4.855 4.640 0.002 0.000 0.232 216 D C 0.199 176.562 176.300 0.105 0.000 1.192 216 D CA 0.024 54.086 54.000 0.104 0.000 0.882 216 D CB 0.710 41.561 40.800 0.085 0.000 1.038 216 D HN 0.332 nan 8.370 nan 0.000 0.499 217 R N 2.433 123.014 120.500 0.135 0.000 2.523 217 R HA 0.351 4.692 4.340 0.002 0.000 0.216 217 R C 0.292 176.671 176.300 0.133 0.000 1.279 217 R CA -0.431 55.671 56.100 0.002 0.000 1.015 217 R CB 0.263 30.436 30.300 -0.212 0.000 1.756 217 R HN 0.483 nan 8.270 nan 0.000 0.528 218 F N -1.456 118.531 119.950 0.061 0.000 3.006 218 F HA -0.326 4.201 4.527 0.001 0.000 0.289 218 F C -0.233 175.602 175.800 0.057 0.000 0.772 218 F CA 1.560 59.596 58.000 0.060 0.000 1.162 218 F CB -1.773 37.256 39.000 0.048 0.000 1.382 218 F HN 0.440 nan 8.300 nan 0.000 0.406 219 K N -0.878 119.611 120.400 0.149 0.000 2.433 219 K HA 0.717 5.038 4.320 0.002 0.000 0.252 219 K C -0.583 176.078 176.600 0.101 0.000 1.015 219 K CA -1.292 55.068 56.287 0.123 0.000 0.860 219 K CB 1.581 34.147 32.500 0.111 0.000 1.359 219 K HN -0.103 nan 8.250 nan 0.000 0.452 220 E N 1.430 121.694 120.200 0.107 0.000 2.290 220 E HA 0.223 4.574 4.350 0.002 0.000 0.277 220 E C -2.265 174.417 176.600 0.137 0.000 1.035 220 E CA -2.108 54.367 56.400 0.124 0.000 0.873 220 E CB 0.661 30.438 29.700 0.127 0.000 1.029 220 E HN 0.357 nan 8.360 nan 0.000 0.419 221 P HA 0.054 nan 4.420 nan 0.000 0.258 221 P C -2.415 174.967 177.300 0.137 0.000 1.187 221 P CA -0.546 62.647 63.100 0.154 0.000 0.767 221 P CB 0.165 32.006 31.700 0.236 0.000 0.770 222 P HA 0.069 nan 4.420 nan 0.000 0.272 222 P C 0.583 177.912 177.300 0.049 0.000 1.240 222 P CA -0.237 62.908 63.100 0.074 0.000 0.791 222 P CB 0.557 32.275 31.700 0.030 0.000 0.978 223 A N 0.429 123.294 122.820 0.075 0.000 2.178 223 A HA -0.025 4.296 4.320 0.002 0.000 0.218 223 A C 0.489 178.113 177.584 0.066 0.000 1.157 223 A CA 1.460 53.484 52.037 -0.020 0.000 0.689 223 A CB -1.166 17.798 19.000 -0.059 0.000 0.787 223 A HN 0.652 nan 8.150 nan 0.000 0.465 224 Y N -4.261 115.988 120.300 -0.086 0.000 2.896 224 Y HA 0.612 5.163 4.550 0.001 0.000 0.317 224 Y C 0.129 176.035 175.900 0.010 0.000 1.444 224 Y CA -1.870 56.206 58.100 -0.040 0.000 1.084 224 Y CB 0.150 38.595 38.460 -0.026 0.000 1.382 224 Y HN 1.132 nan 8.280 nan 0.000 0.471 225 G N -0.018 108.600 108.800 -0.303 0.000 2.612 225 G HA2 -0.029 3.932 3.960 0.002 0.000 0.686 225 G HA3 -0.029 3.932 3.960 0.002 0.000 0.686 225 G C -2.442 172.389 174.900 -0.116 0.000 1.274 225 G CA -0.515 44.371 45.100 -0.357 0.000 0.849 225 G HN 0.720 nan 8.290 nan 0.000 0.595 226 P HA -0.158 nan 4.420 nan 0.000 0.217 226 P C 1.976 179.268 177.300 -0.012 0.000 1.150 226 P CA 1.966 65.032 63.100 -0.055 0.000 0.832 226 P CB 0.069 31.734 31.700 -0.059 0.000 0.787 227 M N -0.700 118.894 119.600 -0.009 0.000 2.175 227 M HA -0.115 4.366 4.480 0.002 0.000 0.264 227 M C 2.405 178.760 176.300 0.092 0.000 1.063 227 M CA 1.591 56.908 55.300 0.028 0.000 1.119 227 M CB -0.575 32.038 32.600 0.022 0.000 1.377 227 M HN 0.023 nan 8.290 nan 0.000 0.415 228 C N 1.029 120.392 119.300 0.104 0.000 2.462 228 C HA -0.160 4.301 4.460 0.002 0.000 0.278 228 C C 2.168 177.338 174.990 0.299 0.000 1.253 228 C CA 1.463 60.612 59.018 0.218 0.000 1.713 228 C CB -1.117 26.666 27.740 0.071 0.000 2.049 228 C HN 0.554 nan 8.230 nan 0.000 0.477 229 D N 0.479 120.994 120.400 0.192 0.000 2.265 229 D HA -0.092 4.549 4.640 0.002 0.000 0.208 229 D C 2.018 178.419 176.300 0.168 0.000 0.977 229 D CA 1.271 55.400 54.000 0.215 0.000 0.871 229 D CB -0.301 40.590 40.800 0.153 0.000 0.925 229 D HN 0.618 nan 8.370 nan 0.000 0.485 230 I N 0.027 120.660 120.570 0.104 0.000 2.286 230 I HA -0.220 3.951 4.170 0.002 0.000 0.245 230 I C 1.739 177.877 176.117 0.036 0.000 1.104 230 I CA 0.650 61.975 61.300 0.043 0.000 1.397 230 I CB 0.170 38.179 38.000 0.015 0.000 1.072 230 I HN -0.037 nan 8.210 nan 0.000 0.417 231 L N -1.681 119.572 121.223 0.050 0.000 2.477 231 L HA -0.022 4.319 4.340 0.002 0.000 0.220 231 L C 1.416 178.087 176.870 -0.331 0.000 1.106 231 L CA 1.224 56.004 54.840 -0.099 0.000 0.851 231 L CB -0.401 41.577 42.059 -0.136 0.000 0.994 231 L HN 0.249 nan 8.230 nan 0.000 0.462 232 W N -1.679 119.579 121.300 -0.069 0.000 2.901 232 W HA 0.266 4.926 4.660 0.001 0.000 0.281 232 W C 1.263 177.900 176.519 0.196 0.000 1.167 232 W CA -0.145 57.218 57.345 0.030 0.000 1.506 232 W CB 0.075 29.602 29.460 0.113 0.000 0.985 232 W HN -0.244 nan 8.180 nan 0.000 0.590 233 S N 1.719 117.650 115.700 0.385 0.000 2.568 233 S HA 0.093 4.564 4.470 0.002 0.000 0.282 233 S C -0.255 174.588 174.600 0.405 0.000 1.338 233 S CA 0.124 58.586 58.200 0.436 0.000 1.045 233 S CB 0.449 63.985 63.200 0.559 0.000 0.873 233 S HN -0.008 nan 8.310 nan 0.000 0.516 234 D N 1.509 122.044 120.400 0.225 0.000 2.581 234 D HA 0.472 5.113 4.640 0.002 0.000 0.232 234 D C -2.661 173.324 176.300 -0.525 0.000 1.143 234 D CA -1.330 52.669 54.000 -0.002 0.000 0.881 234 D CB 2.010 42.957 40.800 0.244 0.000 1.500 234 D HN 0.193 nan 8.370 nan 0.000 0.458 235 P HA 0.284 nan 4.420 nan 0.000 0.278 235 P C 0.000 176.994 177.300 -0.511 0.000 1.258 235 P CA -0.540 62.053 63.100 -0.845 0.000 0.811 235 P CB 1.355 32.451 31.700 -1.006 0.000 1.063 236 L N 1.467 122.479 121.223 -0.352 0.000 2.467 236 L HA 0.041 4.382 4.340 0.002 0.000 0.270 236 L C 1.974 178.682 176.870 -0.270 0.000 1.205 236 L CA 0.180 54.705 54.840 -0.525 0.000 0.828 236 L CB -0.069 41.827 42.059 -0.272 0.000 1.101 236 L HN 0.453 nan 8.230 nan 0.000 0.479 237 E N 0.409 120.422 120.200 -0.311 0.000 2.338 237 E HA -0.137 4.213 4.350 0.002 0.000 0.197 237 E C 0.048 176.619 176.600 -0.049 0.000 1.007 237 E CA 0.761 57.078 56.400 -0.139 0.000 0.849 237 E CB 0.162 29.786 29.700 -0.127 0.000 0.774 237 E HN 0.569 nan 8.360 nan 0.000 0.506 238 D N 0.237 120.608 120.400 -0.049 0.000 2.525 238 D HA 0.012 4.653 4.640 0.002 0.000 0.229 238 D C -0.540 175.785 176.300 0.040 0.000 1.202 238 D CA -0.222 53.771 54.000 -0.012 0.000 0.828 238 D CB -0.117 40.658 40.800 -0.042 0.000 1.008 238 D HN 0.056 nan 8.370 nan 0.000 0.493 239 F N 1.458 121.372 119.950 -0.061 0.000 2.526 239 F HA 0.133 4.661 4.527 0.002 0.000 0.327 239 F C 1.453 177.242 175.800 -0.019 0.000 1.271 239 F CA 0.949 58.942 58.000 -0.013 0.000 0.992 239 F CB -0.136 38.891 39.000 0.045 0.000 1.284 239 F HN 0.218 nan 8.300 nan 0.000 0.635 240 G N 3.521 112.214 108.800 -0.179 0.000 3.898 240 G HA2 -0.216 3.745 3.960 0.002 0.000 0.196 240 G HA3 -0.216 3.745 3.960 0.002 0.000 0.196 240 G C 0.091 174.887 174.900 -0.173 0.000 1.322 240 G CA -0.628 44.319 45.100 -0.254 0.000 0.942 240 G HN 0.416 nan 8.290 nan 0.000 0.400 241 N N 2.126 120.769 118.700 -0.095 0.000 3.034 241 N HA 0.358 5.099 4.740 0.002 0.000 0.265 241 N C -1.036 174.441 175.510 -0.054 0.000 1.166 241 N CA 0.028 53.038 53.050 -0.066 0.000 1.081 241 N CB 0.728 39.187 38.487 -0.046 0.000 1.378 241 N HN 0.291 nan 8.380 nan 0.000 0.520 242 E N 1.289 121.457 120.200 -0.054 0.000 2.069 242 E HA 0.095 4.446 4.350 0.002 0.000 0.254 242 E C 0.370 176.962 176.600 -0.013 0.000 1.088 242 E CA -0.188 56.192 56.400 -0.034 0.000 1.017 242 E CB 0.674 30.354 29.700 -0.033 0.000 1.226 242 E HN 0.156 nan 8.360 nan 0.000 0.458 243 K N -0.044 120.350 120.400 -0.011 0.000 2.103 243 K HA -0.021 4.299 4.320 0.002 0.000 0.204 243 K C 0.579 177.183 176.600 0.007 0.000 1.052 243 K CA 0.876 57.161 56.287 -0.002 0.000 0.945 243 K CB 0.196 32.694 32.500 -0.004 0.000 0.722 243 K HN 0.360 nan 8.250 nan 0.000 0.443 244 T N -0.914 113.645 114.554 0.009 0.000 2.801 244 T HA 0.263 4.614 4.350 0.002 0.000 0.306 244 T C 0.347 175.063 174.700 0.027 0.000 1.020 244 T CA -0.927 61.186 62.100 0.022 0.000 0.948 244 T CB 1.709 70.594 68.868 0.028 0.000 0.962 244 T HN -0.031 nan 8.240 nan 0.000 0.465 245 Q N 1.756 121.577 119.800 0.034 0.000 1.433 245 Q HA 0.019 4.360 4.340 0.002 0.000 0.807 245 Q C -0.293 175.752 176.000 0.074 0.000 0.911 245 Q CA 0.465 56.297 55.803 0.049 0.000 0.819 245 Q CB 0.051 28.818 28.738 0.048 0.000 2.362 245 Q HN 0.800 nan 8.270 nan 0.000 0.212 246 E N 0.631 120.883 120.200 0.086 0.000 7.054 246 E HA -0.209 4.142 4.350 0.002 0.000 0.352 246 E C 0.581 177.291 176.600 0.184 0.000 0.918 246 E CA 0.527 56.991 56.400 0.108 0.000 1.185 246 E CB -0.617 29.150 29.700 0.112 0.000 0.924 246 E HN 0.560 nan 8.360 nan 0.000 0.289 247 H N 1.717 120.804 119.070 0.029 0.000 2.252 247 H HA -0.076 4.481 4.556 0.002 0.000 0.292 247 H C 0.754 175.945 175.328 -0.228 0.000 1.082 247 H CA 1.710 57.714 56.048 -0.074 0.000 1.229 247 H CB -0.066 29.738 29.762 0.069 0.000 1.353 247 H HN 0.358 nan 8.280 nan 0.000 0.488 248 F N 0.737 120.824 119.950 0.229 0.000 2.403 248 F HA 0.315 4.843 4.527 0.002 0.000 0.355 248 F C 0.349 176.336 175.800 0.312 0.000 1.119 248 F CA -0.741 57.388 58.000 0.215 0.000 1.007 248 F CB 1.343 40.315 39.000 -0.046 0.000 1.194 248 F HN -0.073 nan 8.300 nan 0.000 0.443 249 T N -0.975 113.871 114.554 0.487 0.000 2.952 249 T HA 0.420 4.771 4.350 0.002 0.000 0.286 249 T C -0.334 174.558 174.700 0.320 0.000 1.024 249 T CA -0.912 61.437 62.100 0.415 0.000 1.029 249 T CB 1.082 70.182 68.868 0.386 0.000 1.094 249 T HN 0.426 nan 8.240 nan 0.000 0.515 250 H N 1.889 121.028 119.070 0.116 0.000 2.764 250 H HA 0.142 4.699 4.556 0.002 0.000 0.341 250 H C 0.241 175.340 175.328 -0.382 0.000 1.072 250 H CA -0.205 55.744 56.048 -0.165 0.000 1.444 250 H CB 0.632 30.291 29.762 -0.173 0.000 1.458 250 H HN 0.499 nan 8.280 nan 0.000 0.572 251 N N 2.417 120.798 118.700 -0.532 0.000 2.421 251 N HA -0.050 4.691 4.740 0.002 0.000 0.260 251 N C 1.029 176.245 175.510 -0.491 0.000 1.173 251 N CA -0.011 52.421 53.050 -1.031 0.000 0.960 251 N CB 0.575 38.662 38.487 -0.667 0.000 1.273 251 N HN 0.655 nan 8.380 nan 0.000 0.497 252 T N -0.648 113.687 114.554 -0.365 0.000 2.985 252 T HA -0.055 4.296 4.350 0.002 0.000 0.266 252 T C 1.831 176.524 174.700 -0.013 0.000 1.076 252 T CA 0.706 62.760 62.100 -0.077 0.000 1.135 252 T CB -0.098 68.805 68.868 0.058 0.000 0.890 252 T HN 0.133 nan 8.240 nan 0.000 0.480 253 V N 1.276 121.204 119.914 0.024 0.000 2.379 253 V HA 0.008 4.129 4.120 0.002 0.000 0.245 253 V C 2.944 179.087 176.094 0.081 0.000 1.044 253 V CA 1.203 63.560 62.300 0.095 0.000 1.036 253 V CB -0.558 31.374 31.823 0.181 0.000 0.664 253 V HN 0.298 nan 8.190 nan 0.000 0.453 254 R N -0.356 120.180 120.500 0.060 0.000 2.173 254 R HA 0.217 4.558 4.340 0.002 0.000 0.208 254 R C 1.846 178.183 176.300 0.062 0.000 1.035 254 R CA 0.997 57.193 56.100 0.160 0.000 1.004 254 R CB -0.152 30.342 30.300 0.323 0.000 0.917 254 R HN 0.607 nan 8.270 nan 0.000 0.462 255 G N 0.246 109.022 108.800 -0.040 0.000 3.211 255 G HA2 -0.321 3.640 3.960 0.002 0.000 0.206 255 G HA3 -0.321 3.640 3.960 0.002 0.000 0.206 255 G C 0.540 175.348 174.900 -0.154 0.000 1.418 255 G CA -0.037 45.006 45.100 -0.095 0.000 0.958 255 G HN 0.502 nan 8.290 nan 0.000 0.567 256 C N -0.286 118.880 119.300 -0.222 0.000 2.380 256 C HA 0.938 5.399 4.460 0.002 0.000 0.393 256 C C 1.137 176.011 174.990 -0.193 0.000 1.284 256 C CA 0.327 59.192 59.018 -0.255 0.000 2.033 256 C CB 1.106 28.600 27.740 -0.410 0.000 2.165 256 C HN 2.692 nan 8.230 nan 0.000 0.540 257 S N -1.339 114.256 115.700 -0.175 0.000 3.845 257 S HA -0.123 4.348 4.470 0.002 0.000 0.641 257 S C -0.955 173.530 174.600 -0.193 0.000 1.900 257 S CA 0.407 58.571 58.200 -0.061 0.000 2.062 257 S CB -1.291 62.005 63.200 0.160 0.000 0.327 257 S HN 1.099 nan 8.310 nan 0.000 1.788 258 Y N -0.330 119.993 120.300 0.038 0.000 2.654 258 Y HA 0.757 5.308 4.550 0.001 0.000 0.327 258 Y C 0.379 176.369 175.900 0.151 0.000 1.122 258 Y CA -0.641 57.506 58.100 0.078 0.000 1.227 258 Y CB 0.770 39.396 38.460 0.277 0.000 1.370 258 Y HN 0.593 nan 8.280 nan 0.000 0.528 259 F N 0.696 120.871 119.950 0.375 0.000 2.508 259 F HA 0.399 4.927 4.527 0.002 0.000 0.325 259 F C -1.166 174.668 175.800 0.056 0.000 1.090 259 F CA -1.179 56.885 58.000 0.108 0.000 0.945 259 F CB 1.510 40.549 39.000 0.064 0.000 1.156 259 F HN 0.366 nan 8.300 nan 0.000 0.463 260 Y N 0.779 121.176 120.300 0.162 0.000 2.341 260 Y HA 0.596 5.147 4.550 0.001 0.000 0.338 260 Y C -0.235 175.646 175.900 -0.033 0.000 0.965 260 Y CA -1.423 56.541 58.100 -0.227 0.000 1.108 260 Y CB 0.564 38.855 38.460 -0.281 0.000 1.180 260 Y HN 0.470 nan 8.280 nan 0.000 0.458 261 S N 2.320 117.978 115.700 -0.069 0.000 2.655 261 S HA 0.110 4.581 4.470 0.002 0.000 0.265 261 S C 0.754 175.164 174.600 -0.318 0.000 1.240 261 S CA -0.348 57.767 58.200 -0.141 0.000 0.986 261 S CB 0.535 63.647 63.200 -0.146 0.000 0.985 261 S HN 0.840 nan 8.310 nan 0.000 0.562 262 Y N 2.448 122.219 120.300 -0.882 0.000 2.165 262 Y HA 0.050 4.601 4.550 0.001 0.000 0.286 262 Y C -0.959 174.709 175.900 -0.386 0.000 1.155 262 Y CA 1.692 59.258 58.100 -0.890 0.000 1.164 262 Y CB -1.370 36.554 38.460 -0.894 0.000 0.978 262 Y HN 0.533 nan 8.280 nan 0.000 0.513 263 P HA 0.014 nan 4.420 nan 0.000 0.242 263 P C 0.707 177.626 177.300 -0.635 0.000 1.197 263 P CA 1.553 64.381 63.100 -0.454 0.000 0.765 263 P CB -0.014 31.584 31.700 -0.170 0.000 0.936 264 A N -0.189 122.233 122.820 -0.664 0.000 1.984 264 A HA 0.053 4.374 4.320 0.002 0.000 0.214 264 A C 2.186 179.596 177.584 -0.291 0.000 1.173 264 A CA 0.893 52.520 52.037 -0.682 0.000 0.673 264 A CB -0.925 17.629 19.000 -0.743 0.000 0.830 264 A HN 0.063 nan 8.150 nan 0.000 0.453 265 V N -1.774 118.008 119.914 -0.220 0.000 2.426 265 V HA -0.124 3.997 4.120 0.002 0.000 0.242 265 V C 2.066 178.110 176.094 -0.083 0.000 1.036 265 V CA 1.218 63.476 62.300 -0.071 0.000 1.044 265 V CB -0.740 31.142 31.823 0.098 0.000 0.688 265 V HN 0.567 nan 8.190 nan 0.000 0.462 266 C N 0.874 119.986 119.300 -0.314 0.000 2.428 266 C HA 0.094 4.555 4.460 0.002 0.000 0.347 266 C C 1.841 176.711 174.990 -0.199 0.000 1.345 266 C CA 1.072 59.883 59.018 -0.346 0.000 1.586 266 C CB -1.989 25.259 27.740 -0.820 0.000 1.638 266 C HN 0.668 nan 8.230 nan 0.000 0.597 267 E N -2.090 118.048 120.200 -0.103 0.000 2.608 267 E HA 0.039 4.390 4.350 0.002 0.000 0.204 267 E C 1.271 177.892 176.600 0.035 0.000 0.884 267 E CA -0.081 56.292 56.400 -0.045 0.000 1.533 267 E CB -0.173 29.488 29.700 -0.063 0.000 1.559 267 E HN 0.518 nan 8.360 nan 0.000 0.864 268 F N 1.781 121.696 119.950 -0.057 0.000 2.187 268 F HA 0.062 4.590 4.527 0.002 0.000 0.295 268 F C 1.742 177.551 175.800 0.016 0.000 1.091 268 F CA 1.072 59.071 58.000 -0.003 0.000 1.308 268 F CB 0.072 39.056 39.000 -0.026 0.000 1.030 268 F HN -0.044 nan 8.300 nan 0.000 0.487 269 L N 0.016 121.305 121.223 0.110 0.000 1.970 269 L HA -0.263 4.078 4.340 0.002 0.000 0.212 269 L C 2.603 179.439 176.870 -0.057 0.000 1.071 269 L CA 1.657 56.516 54.840 0.031 0.000 0.751 269 L CB -1.082 41.020 42.059 0.072 0.000 0.889 269 L HN 0.172 nan 8.230 nan 0.000 0.432 270 Q N -0.896 118.888 119.800 -0.026 0.000 2.135 270 Q HA -0.263 4.078 4.340 0.002 0.000 0.204 270 Q C 2.143 178.127 176.000 -0.026 0.000 0.981 270 Q CA 1.659 57.447 55.803 -0.024 0.000 0.856 270 Q CB -0.258 28.480 28.738 -0.001 0.000 0.902 270 Q HN 0.515 nan 8.270 nan 0.000 0.425 271 H N 0.296 119.274 119.070 -0.154 0.000 2.521 271 H HA 0.055 4.612 4.556 0.002 0.000 0.286 271 H C 0.863 176.047 175.328 -0.239 0.000 1.034 271 H CA 0.932 56.873 56.048 -0.178 0.000 1.278 271 H CB 0.315 29.969 29.762 -0.180 0.000 1.386 271 H HN 0.166 nan 8.280 nan 0.000 0.567 272 N N -0.320 118.216 118.700 -0.273 0.000 2.194 272 N HA -0.027 4.714 4.740 0.002 0.000 0.231 272 N C -0.396 174.985 175.510 -0.215 0.000 1.247 272 N CA 0.066 52.930 53.050 -0.311 0.000 0.884 272 N CB 0.632 38.840 38.487 -0.464 0.000 1.146 272 N HN 0.171 nan 8.380 nan 0.000 0.516 273 N N 1.220 119.819 118.700 -0.169 0.000 2.740 273 N HA -0.163 4.578 4.740 0.002 0.000 0.248 273 N C -1.114 174.311 175.510 -0.142 0.000 1.062 273 N CA 0.519 53.489 53.050 -0.134 0.000 0.704 273 N CB -1.429 36.981 38.487 -0.128 0.000 0.968 273 N HN 0.355 nan 8.380 nan 0.000 0.547 274 L N -0.124 121.021 121.223 -0.129 0.000 2.360 274 L HA 0.356 4.697 4.340 0.002 0.000 0.271 274 L C 1.600 178.405 176.870 -0.108 0.000 1.057 274 L CA -0.925 53.841 54.840 -0.123 0.000 0.803 274 L CB 1.030 43.063 42.059 -0.043 0.000 1.207 274 L HN 0.070 nan 8.230 nan 0.000 0.445 275 L N 0.795 121.895 121.223 -0.206 0.000 2.130 275 L HA 0.238 4.579 4.340 0.002 0.000 0.200 275 L C 0.664 177.597 176.870 0.105 0.000 1.075 275 L CA 1.247 55.985 54.840 -0.170 0.000 0.768 275 L CB 0.386 42.128 42.059 -0.528 0.000 0.933 275 L HN 0.625 nan 8.230 nan 0.000 0.451 276 S N -2.013 113.821 115.700 0.224 0.000 2.588 276 S HA 0.537 5.008 4.470 0.002 0.000 0.269 276 S C -1.220 173.614 174.600 0.389 0.000 1.157 276 S CA -0.784 57.668 58.200 0.420 0.000 0.824 276 S CB 0.754 64.367 63.200 0.688 0.000 1.126 276 S HN 0.045 nan 8.310 nan 0.000 0.464 277 I N 2.995 123.711 120.570 0.242 0.000 2.336 277 I HA 0.416 4.587 4.170 0.002 0.000 0.292 277 I C -0.801 175.362 176.117 0.076 0.000 0.991 277 I CA -0.602 60.775 61.300 0.128 0.000 1.227 277 I CB 1.346 39.342 38.000 -0.006 0.000 1.366 277 I HN 0.431 nan 8.210 nan 0.000 0.466 278 L N 7.380 128.625 121.223 0.036 0.000 2.276 278 L HA 0.494 4.835 4.340 0.002 0.000 0.286 278 L C -0.119 176.735 176.870 -0.027 0.000 1.024 278 L CA -0.647 54.177 54.840 -0.028 0.000 0.826 278 L CB 0.759 42.750 42.059 -0.113 0.000 1.211 278 L HN 0.674 nan 8.230 nan 0.000 0.422 279 R N 2.927 123.412 120.500 -0.025 0.000 3.018 279 R HA 1.007 5.348 4.340 0.002 0.000 0.243 279 R C -0.472 175.799 176.300 -0.047 0.000 1.315 279 R CA -0.393 55.679 56.100 -0.045 0.000 1.039 279 R CB 1.132 31.406 30.300 -0.044 0.000 1.315 279 R HN 0.390 nan 8.270 nan 0.000 0.492 280 A N -1.834 120.911 122.820 -0.126 0.000 2.841 280 A HA 0.479 4.800 4.320 0.002 0.000 0.188 280 A C 0.139 177.648 177.584 -0.125 0.000 1.149 280 A CA 0.764 52.741 52.037 -0.100 0.000 1.384 280 A CB -0.694 18.223 19.000 -0.138 0.000 1.874 280 A HN 0.927 nan 8.150 nan 0.000 0.643 281 H N -0.450 118.328 119.070 -0.486 0.000 4.919 281 H HA -0.163 4.394 4.556 0.001 0.000 0.068 281 H C 0.144 175.448 175.328 -0.040 0.000 0.578 281 H CA 2.122 57.956 56.048 -0.355 0.000 1.013 281 H CB -1.151 28.377 29.762 -0.391 0.000 0.454 281 H HN 0.640 nan 8.280 nan 0.000 0.774 282 E N 0.785 120.946 120.200 -0.066 0.000 2.266 282 E HA 0.610 4.961 4.350 0.002 0.000 0.277 282 E C -0.155 176.124 176.600 -0.534 0.000 1.018 282 E CA -0.080 56.179 56.400 -0.236 0.000 0.840 282 E CB 1.451 31.041 29.700 -0.183 0.000 1.082 282 E HN 0.518 nan 8.360 nan 0.000 0.395 283 A N 3.596 125.923 122.820 -0.823 0.000 2.404 283 A HA 0.110 4.431 4.320 0.002 0.000 0.273 283 A C -0.362 176.663 177.584 -0.932 0.000 1.144 283 A CA -0.318 50.828 52.037 -1.486 0.000 0.806 283 A CB 0.299 18.687 19.000 -1.021 0.000 1.080 283 A HN 0.397 nan 8.150 nan 0.000 0.509 284 Q N 1.852 121.096 119.800 -0.926 0.000 2.331 284 Q HA 0.146 4.487 4.340 0.002 0.000 0.267 284 Q C 0.208 175.995 176.000 -0.354 0.000 1.006 284 Q CA -0.396 55.123 55.803 -0.473 0.000 0.818 284 Q CB 1.882 30.433 28.738 -0.311 0.000 1.276 284 Q HN 0.956 nan 8.270 nan 0.000 0.450 285 D N 2.909 123.134 120.400 -0.293 0.000 2.116 285 D HA -0.181 4.460 4.640 0.002 0.000 0.193 285 D C 1.268 177.470 176.300 -0.163 0.000 0.998 285 D CA 2.009 55.889 54.000 -0.199 0.000 0.836 285 D CB 0.468 41.165 40.800 -0.172 0.000 0.951 285 D HN 0.650 nan 8.370 nan 0.000 0.449 286 A N -1.466 121.209 122.820 -0.242 0.000 2.169 286 A HA 0.434 4.755 4.320 0.002 0.000 0.212 286 A C 1.898 179.426 177.584 -0.092 0.000 1.153 286 A CA 1.174 53.074 52.037 -0.227 0.000 0.756 286 A CB -0.247 18.475 19.000 -0.464 0.000 0.813 286 A HN 0.552 nan 8.150 nan 0.000 0.471 287 G N -2.589 106.164 108.800 -0.078 0.000 2.179 287 G HA2 -0.175 3.786 3.960 0.002 0.000 0.220 287 G HA3 -0.175 3.786 3.960 0.002 0.000 0.220 287 G C 0.046 175.080 174.900 0.224 0.000 0.990 287 G CA 0.535 45.697 45.100 0.104 0.000 0.646 287 G HN 1.725 nan 8.290 nan 0.000 0.517 288 Y N -2.535 117.739 120.300 -0.044 0.000 2.818 288 Y HA 0.844 5.395 4.550 0.001 0.000 0.341 288 Y C -0.738 175.094 175.900 -0.114 0.000 1.283 288 Y CA -1.499 56.571 58.100 -0.050 0.000 1.075 288 Y CB 0.699 39.131 38.460 -0.047 0.000 1.370 288 Y HN 0.410 nan 8.280 nan 0.000 0.448 289 R N 1.771 122.218 120.500 -0.088 0.000 2.647 289 R HA 0.540 4.881 4.340 0.002 0.000 0.260 289 R C -2.254 173.919 176.300 -0.212 0.000 1.154 289 R CA -0.629 55.268 56.100 -0.339 0.000 1.029 289 R CB 1.446 31.417 30.300 -0.548 0.000 1.262 289 R HN 0.939 nan 8.270 nan 0.000 0.437 290 M N 4.609 124.081 119.600 -0.214 0.000 2.205 290 M HA 0.384 4.865 4.480 0.002 0.000 0.344 290 M C -1.058 175.114 176.300 -0.213 0.000 1.085 290 M CA -0.658 54.591 55.300 -0.085 0.000 1.001 290 M CB 1.282 33.859 32.600 -0.038 0.000 1.626 290 M HN 0.427 nan 8.290 nan 0.000 0.442 291 Y N 0.371 120.655 120.300 -0.026 0.000 2.436 291 Y HA 0.450 5.000 4.550 0.001 0.000 0.336 291 Y C 0.706 176.667 175.900 0.101 0.000 1.318 291 Y CA -0.823 57.301 58.100 0.040 0.000 1.493 291 Y CB 0.385 38.840 38.460 -0.009 0.000 1.547 291 Y HN 0.520 nan 8.280 nan 0.000 0.549 292 R N 1.808 122.497 120.500 0.315 0.000 2.481 292 R HA -0.073 4.268 4.340 0.002 0.000 0.291 292 R C -0.721 175.656 176.300 0.129 0.000 0.934 292 R CA 0.151 56.280 56.100 0.047 0.000 1.116 292 R CB 0.107 30.201 30.300 -0.344 0.000 0.895 292 R HN 0.581 nan 8.270 nan 0.000 0.410 293 K N 2.450 122.893 120.400 0.072 0.000 2.401 293 K HA -0.001 4.320 4.320 0.002 0.000 0.278 293 K C 0.067 176.822 176.600 0.259 0.000 1.018 293 K CA 0.231 56.606 56.287 0.148 0.000 0.981 293 K CB 0.711 33.262 32.500 0.084 0.000 0.933 293 K HN 0.658 nan 8.250 nan 0.000 0.477 294 S N 2.772 118.663 115.700 0.318 0.000 2.414 294 S HA -0.003 4.468 4.470 0.002 0.000 0.290 294 S C 0.704 175.433 174.600 0.214 0.000 1.160 294 S CA -0.798 57.589 58.200 0.312 0.000 1.069 294 S CB 0.592 63.929 63.200 0.227 0.000 1.012 294 S HN 0.625 nan 8.310 nan 0.000 0.510 295 Q N 2.414 122.336 119.800 0.203 0.000 2.486 295 Q HA -0.008 4.333 4.340 0.002 0.000 0.211 295 Q C 0.101 176.159 176.000 0.096 0.000 0.949 295 Q CA 0.481 56.363 55.803 0.131 0.000 0.998 295 Q CB -1.056 27.750 28.738 0.114 0.000 1.004 295 Q HN 0.778 nan 8.270 nan 0.000 0.531 296 T N -1.004 113.608 114.554 0.097 0.000 2.999 296 T HA 0.023 4.374 4.350 0.002 0.000 0.247 296 T C 1.489 176.232 174.700 0.071 0.000 1.012 296 T CA 0.954 63.094 62.100 0.067 0.000 1.048 296 T CB 0.454 69.352 68.868 0.050 0.000 1.020 296 T HN 0.474 nan 8.240 nan 0.000 0.478 297 T N -0.808 113.809 114.554 0.104 0.000 2.954 297 T HA 0.460 4.811 4.350 0.002 0.000 0.252 297 T C 1.760 176.558 174.700 0.163 0.000 0.983 297 T CA 0.399 62.571 62.100 0.119 0.000 0.941 297 T CB 0.390 69.332 68.868 0.124 0.000 1.141 297 T HN 0.464 nan 8.240 nan 0.000 0.500 298 G N 1.446 110.350 108.800 0.174 0.000 2.159 298 G HA2 -0.235 3.726 3.960 0.002 0.000 0.256 298 G HA3 -0.235 3.726 3.960 0.002 0.000 0.256 298 G C -0.135 174.892 174.900 0.212 0.000 0.977 298 G CA -0.125 45.072 45.100 0.161 0.000 0.652 298 G HN 0.528 nan 8.290 nan 0.000 0.531 299 F N 1.552 121.564 119.950 0.103 0.000 2.422 299 F HA 0.645 5.173 4.527 0.001 0.000 0.333 299 F C -2.041 173.850 175.800 0.152 0.000 1.095 299 F CA -2.586 55.488 58.000 0.124 0.000 1.038 299 F CB 1.643 40.724 39.000 0.135 0.000 1.156 299 F HN -0.138 nan 8.300 nan 0.000 0.483 300 P HA 0.011 nan 4.420 nan 0.000 0.263 300 P C 0.145 177.577 177.300 0.219 0.000 1.195 300 P CA 0.399 63.491 63.100 -0.014 0.000 0.762 300 P CB 0.724 32.322 31.700 -0.170 0.000 0.799 301 S N 3.585 119.484 115.700 0.332 0.000 2.447 301 S HA -0.045 4.425 4.470 0.002 0.000 0.233 301 S C 0.506 175.290 174.600 0.308 0.000 1.006 301 S CA 0.665 59.088 58.200 0.371 0.000 0.957 301 S CB -0.410 63.069 63.200 0.466 0.000 0.773 301 S HN 0.369 nan 8.310 nan 0.000 0.507 302 L N 0.096 121.481 121.223 0.269 0.000 2.482 302 L HA 0.667 5.008 4.340 0.002 0.000 0.263 302 L C -1.851 175.152 176.870 0.222 0.000 0.957 302 L CA -0.683 54.230 54.840 0.122 0.000 0.836 302 L CB 2.058 43.995 42.059 -0.203 0.000 1.324 302 L HN 0.213 nan 8.230 nan 0.000 0.406 303 I N 3.039 123.699 120.570 0.150 0.000 2.499 303 I HA 0.452 4.623 4.170 0.002 0.000 0.288 303 I C -0.547 175.656 176.117 0.144 0.000 1.048 303 I CA -0.438 60.968 61.300 0.177 0.000 1.062 303 I CB 2.370 40.404 38.000 0.057 0.000 1.238 303 I HN 0.494 nan 8.210 nan 0.000 0.426 304 T N 6.240 120.931 114.554 0.229 0.000 2.867 304 T HA 0.626 4.976 4.350 0.002 0.000 0.282 304 T C -0.656 174.120 174.700 0.126 0.000 1.000 304 T CA -0.301 61.887 62.100 0.147 0.000 1.042 304 T CB 1.766 70.742 68.868 0.180 0.000 0.973 304 T HN 0.311 nan 8.240 nan 0.000 0.465 305 I N 2.859 123.487 120.570 0.097 0.000 2.478 305 I HA 0.562 4.733 4.170 0.002 0.000 0.287 305 I C -1.793 174.412 176.117 0.147 0.000 1.042 305 I CA -0.928 60.439 61.300 0.111 0.000 1.067 305 I CB 0.967 38.989 38.000 0.038 0.000 1.233 305 I HN 0.533 nan 8.210 nan 0.000 0.431 306 F N 5.681 125.609 119.950 -0.036 0.000 2.444 306 F HA 0.473 5.001 4.527 0.002 0.000 0.342 306 F C 0.742 176.509 175.800 -0.056 0.000 1.121 306 F CA 0.011 57.962 58.000 -0.082 0.000 0.997 306 F CB 2.056 40.973 39.000 -0.139 0.000 1.130 306 F HN 0.446 nan 8.300 nan 0.000 0.454 307 S N 3.537 119.033 115.700 -0.340 0.000 2.593 307 S HA 0.385 4.855 4.470 0.002 0.000 0.236 307 S C 0.169 174.658 174.600 -0.185 0.000 0.991 307 S CA -0.055 58.058 58.200 -0.145 0.000 0.963 307 S CB 0.160 63.352 63.200 -0.012 0.000 0.865 307 S HN 0.609 nan 8.310 nan 0.000 0.488 308 A N 3.914 126.474 122.820 -0.434 0.000 2.412 308 A HA 0.597 4.918 4.320 0.002 0.000 0.334 308 A C -2.831 174.782 177.584 0.048 0.000 1.419 308 A CA -1.751 50.182 52.037 -0.173 0.000 0.930 308 A CB 0.367 19.210 19.000 -0.262 0.000 1.149 308 A HN 0.095 nan 8.150 nan 0.000 0.515 309 P HA 0.181 nan 4.420 nan 0.000 0.285 309 P C -0.128 177.278 177.300 0.178 0.000 1.259 309 P CA -0.173 62.947 63.100 0.033 0.000 0.794 309 P CB 0.805 32.404 31.700 -0.168 0.000 0.940 310 N N 1.361 120.183 118.700 0.204 0.000 2.738 310 N HA -0.263 4.478 4.740 0.002 0.000 0.249 310 N C -0.949 174.760 175.510 0.332 0.000 1.047 310 N CA 0.308 53.497 53.050 0.231 0.000 0.707 310 N CB -2.261 36.322 38.487 0.160 0.000 0.937 310 N HN 0.416 nan 8.380 nan 0.000 0.545 311 Y N 1.654 122.118 120.300 0.274 0.000 2.865 311 Y HA 0.104 4.655 4.550 0.001 0.000 0.338 311 Y C 1.373 177.454 175.900 0.301 0.000 1.269 311 Y CA 1.278 59.573 58.100 0.326 0.000 1.585 311 Y CB -0.093 38.631 38.460 0.440 0.000 1.224 311 Y HN 0.318 nan 8.280 nan 0.000 0.554 312 L N 4.882 126.108 121.223 0.005 0.000 4.291 312 L HA -0.394 3.947 4.340 0.002 0.000 0.413 312 L C 0.289 177.152 176.870 -0.011 0.000 1.162 312 L CA 0.756 55.530 54.840 -0.111 0.000 0.961 312 L CB -1.619 40.254 42.059 -0.310 0.000 2.095 312 L HN 0.758 nan 8.230 nan 0.000 0.838 313 D N -2.212 118.251 120.400 0.105 0.000 2.882 313 D HA -0.189 4.452 4.640 0.002 0.000 0.229 313 D C 0.876 177.185 176.300 0.014 0.000 1.167 313 D CA 1.092 55.152 54.000 0.101 0.000 0.759 313 D CB -1.240 39.634 40.800 0.124 0.000 1.088 313 D HN 0.426 nan 8.370 nan 0.000 0.425 314 V N -1.566 118.327 119.914 -0.035 0.000 3.177 314 V HA 0.077 4.198 4.120 0.002 0.000 0.219 314 V C 0.118 176.138 176.094 -0.124 0.000 1.344 314 V CA 0.115 62.327 62.300 -0.148 0.000 1.324 314 V CB 0.361 32.002 31.823 -0.302 0.000 1.165 314 V HN 0.152 nan 8.190 nan 0.000 0.510 315 Y N 1.373 121.704 120.300 0.052 0.000 2.377 315 Y HA 0.208 4.759 4.550 0.001 0.000 0.330 315 Y C 0.869 176.808 175.900 0.065 0.000 1.108 315 Y CA 0.442 58.577 58.100 0.057 0.000 1.308 315 Y CB 0.113 38.629 38.460 0.095 0.000 1.216 315 Y HN 0.179 nan 8.280 nan 0.000 0.518 316 N N 2.858 121.666 118.700 0.180 0.000 2.410 316 N HA -0.049 4.692 4.740 0.002 0.000 0.231 316 N C -0.417 175.150 175.510 0.095 0.000 1.172 316 N CA -0.379 52.739 53.050 0.114 0.000 0.849 316 N CB -0.193 38.333 38.487 0.066 0.000 1.116 316 N HN 0.569 nan 8.380 nan 0.000 0.485 317 N N 0.213 118.987 118.700 0.124 0.000 2.441 317 N HA -0.027 4.714 4.740 0.002 0.000 0.251 317 N C -0.338 175.195 175.510 0.038 0.000 1.242 317 N CA 0.411 53.497 53.050 0.061 0.000 0.898 317 N CB 1.035 39.548 38.487 0.043 0.000 1.100 317 N HN -0.025 nan 8.380 nan 0.000 0.443 318 K N 0.216 120.610 120.400 -0.011 0.000 2.106 318 K HA 0.651 4.972 4.320 0.002 0.000 0.246 318 K C -0.524 176.007 176.600 -0.116 0.000 0.987 318 K CA -0.793 55.453 56.287 -0.068 0.000 0.904 318 K CB 1.465 33.942 32.500 -0.038 0.000 1.071 318 K HN 0.769 nan 8.250 nan 0.000 0.453 319 A N 0.560 123.167 122.820 -0.356 0.000 2.355 319 A HA 0.823 5.144 4.320 0.002 0.000 0.324 319 A C -1.304 176.070 177.584 -0.350 0.000 1.117 319 A CA -0.637 51.136 52.037 -0.440 0.000 0.785 319 A CB 1.502 19.992 19.000 -0.849 0.000 1.254 319 A HN 0.651 nan 8.150 nan 0.000 0.453 320 A N 0.671 123.484 122.820 -0.011 0.000 2.413 320 A HA 0.810 5.130 4.320 0.002 0.000 0.307 320 A C -0.913 176.784 177.584 0.188 0.000 1.087 320 A CA -0.594 51.531 52.037 0.147 0.000 0.750 320 A CB 1.505 20.601 19.000 0.160 0.000 1.296 320 A HN 1.818 nan 8.150 nan 0.000 0.423 321 V N 1.115 121.127 119.914 0.162 0.000 2.960 321 V HA 0.754 4.875 4.120 0.002 0.000 0.315 321 V C -1.270 174.803 176.094 -0.037 0.000 1.087 321 V CA -0.776 61.558 62.300 0.057 0.000 0.982 321 V CB 1.871 33.714 31.823 0.033 0.000 1.039 321 V HN 0.894 nan 8.190 nan 0.000 0.437 322 L N 5.389 126.562 121.223 -0.082 0.000 2.388 322 L HA 0.564 4.905 4.340 0.002 0.000 0.267 322 L C -0.413 176.396 176.870 -0.101 0.000 0.995 322 L CA -0.342 54.437 54.840 -0.102 0.000 0.864 322 L CB 0.957 42.947 42.059 -0.113 0.000 1.216 322 L HN 0.723 nan 8.230 nan 0.000 0.430 323 K N 3.181 123.535 120.400 -0.077 0.000 2.240 323 K HA 0.336 4.657 4.320 0.002 0.000 0.271 323 K C -1.268 175.357 176.600 0.041 0.000 1.018 323 K CA -0.618 55.636 56.287 -0.055 0.000 0.874 323 K CB 1.462 33.904 32.500 -0.096 0.000 1.098 323 K HN 0.341 nan 8.250 nan 0.000 0.458 324 Y N 3.453 123.700 120.300 -0.090 0.000 2.417 324 Y HA 0.179 4.730 4.550 0.001 0.000 0.336 324 Y C -1.175 174.712 175.900 -0.021 0.000 0.961 324 Y CA -0.662 57.415 58.100 -0.038 0.000 1.215 324 Y CB 0.897 39.340 38.460 -0.027 0.000 1.120 324 Y HN 0.828 nan 8.280 nan 0.000 0.499 325 E N 4.290 124.323 120.200 -0.278 0.000 2.304 325 E HA 0.335 4.686 4.350 0.002 0.000 0.277 325 E C -0.932 175.491 176.600 -0.295 0.000 0.898 325 E CA -1.081 55.152 56.400 -0.279 0.000 0.764 325 E CB 1.068 30.686 29.700 -0.138 0.000 1.216 325 E HN 0.553 nan 8.360 nan 0.000 0.419 326 N N 2.453 120.975 118.700 -0.296 0.000 2.738 326 N HA -0.222 4.519 4.740 0.002 0.000 0.249 326 N C -0.594 174.791 175.510 -0.209 0.000 1.047 326 N CA 1.148 54.074 53.050 -0.206 0.000 0.707 326 N CB -1.538 36.878 38.487 -0.119 0.000 0.937 326 N HN 0.940 nan 8.380 nan 0.000 0.545 327 N N -2.481 116.013 118.700 -0.344 0.000 2.708 327 N HA -0.185 4.556 4.740 0.002 0.000 0.251 327 N C -1.157 174.331 175.510 -0.036 0.000 1.123 327 N CA 1.421 54.358 53.050 -0.188 0.000 0.739 327 N CB -0.577 37.875 38.487 -0.059 0.000 1.113 327 N HN 0.386 nan 8.380 nan 0.000 0.561 328 V N 0.317 120.171 119.914 -0.101 0.000 2.588 328 V HA 0.523 4.644 4.120 0.002 0.000 0.304 328 V C 0.101 176.276 176.094 0.134 0.000 1.042 328 V CA -0.717 61.615 62.300 0.054 0.000 0.877 328 V CB 1.857 33.684 31.823 0.007 0.000 0.996 328 V HN 0.154 nan 8.190 nan 0.000 0.425 329 M N 5.347 125.112 119.600 0.275 0.000 2.080 329 M HA 0.507 4.988 4.480 0.002 0.000 0.350 329 M C -0.617 175.736 176.300 0.089 0.000 1.173 329 M CA -0.055 55.408 55.300 0.272 0.000 1.052 329 M CB 0.407 33.202 32.600 0.325 0.000 1.577 329 M HN 0.612 nan 8.290 nan 0.000 0.455 330 N N 6.557 125.276 118.700 0.031 0.000 2.424 330 N HA 0.415 5.156 4.740 0.002 0.000 0.271 330 N C -1.163 174.298 175.510 -0.082 0.000 0.985 330 N CA -0.130 52.901 53.050 -0.031 0.000 0.921 330 N CB 1.224 39.692 38.487 -0.032 0.000 1.149 330 N HN 0.689 nan 8.380 nan 0.000 0.492 331 I N 2.394 122.874 120.570 -0.150 0.000 2.307 331 I HA 0.266 4.437 4.170 0.002 0.000 0.287 331 I C 0.351 176.358 176.117 -0.183 0.000 1.054 331 I CA -0.458 60.694 61.300 -0.247 0.000 1.218 331 I CB 0.584 38.255 38.000 -0.549 0.000 1.398 331 I HN 0.111 nan 8.210 nan 0.000 0.475 332 R N 5.535 125.985 120.500 -0.082 0.000 2.229 332 R HA 0.346 4.687 4.340 0.002 0.000 0.332 332 R C -0.382 175.985 176.300 0.111 0.000 0.989 332 R CA -0.532 55.569 56.100 0.001 0.000 0.842 332 R CB 1.481 31.787 30.300 0.009 0.000 1.119 332 R HN 0.570 nan 8.270 nan 0.000 0.456 333 Q N 3.301 123.172 119.800 0.118 0.000 2.259 333 Q HA 0.349 4.690 4.340 0.002 0.000 0.249 333 Q C -1.111 175.055 176.000 0.276 0.000 0.914 333 Q CA -0.404 55.503 55.803 0.172 0.000 0.904 333 Q CB 0.854 29.663 28.738 0.117 0.000 1.213 333 Q HN 0.462 nan 8.270 nan 0.000 0.428 334 F N -0.014 119.963 119.950 0.045 0.000 2.626 334 F HA 0.569 5.096 4.527 0.002 0.000 0.311 334 F C -1.254 174.582 175.800 0.060 0.000 1.088 334 F CA -1.174 56.852 58.000 0.043 0.000 0.949 334 F CB 1.216 40.234 39.000 0.030 0.000 1.322 334 F HN 0.421 nan 8.300 nan 0.000 0.461 335 N N -0.304 118.486 118.700 0.150 0.000 2.483 335 N HA 0.583 5.324 4.740 0.002 0.000 0.285 335 N C -1.020 174.566 175.510 0.127 0.000 1.210 335 N CA -0.934 52.150 53.050 0.056 0.000 0.931 335 N CB 1.396 39.926 38.487 0.072 0.000 1.220 335 N HN 1.011 nan 8.380 nan 0.000 0.542 336 C N 0.520 119.872 119.300 0.088 0.000 2.563 336 C HA 0.308 4.769 4.460 0.002 0.000 0.411 336 C C 0.219 175.296 174.990 0.146 0.000 1.386 336 C CA -0.913 58.185 59.018 0.133 0.000 1.703 336 C CB -1.136 26.670 27.740 0.111 0.000 2.596 336 C HN 0.386 nan 8.230 nan 0.000 0.605 337 S N 4.327 120.140 115.700 0.188 0.000 2.549 337 S HA 0.665 5.136 4.470 0.002 0.000 0.297 337 S C -2.432 172.250 174.600 0.137 0.000 1.115 337 S CA -0.581 57.720 58.200 0.169 0.000 1.059 337 S CB 1.118 64.446 63.200 0.214 0.000 1.046 337 S HN 0.760 nan 8.310 nan 0.000 0.506 338 P HA 0.298 nan 4.420 nan 0.000 0.268 338 P C -0.856 176.378 177.300 -0.110 0.000 1.205 338 P CA 0.078 63.144 63.100 -0.057 0.000 0.771 338 P CB 0.217 31.886 31.700 -0.053 0.000 0.858 339 H N 0.001 118.966 119.070 -0.175 0.000 2.895 339 H HA 0.704 5.260 4.556 0.001 0.000 0.373 339 H C -2.903 172.290 175.328 -0.225 0.000 1.174 339 H CA -2.756 53.028 56.048 -0.440 0.000 1.144 339 H CB -0.485 29.209 29.762 -0.114 0.000 1.793 339 H HN 0.136 nan 8.280 nan 0.000 0.551 340 P HA 0.108 nan 4.420 nan 0.000 0.275 340 P C -1.075 176.449 177.300 0.374 0.000 1.228 340 P CA -0.204 62.992 63.100 0.161 0.000 0.786 340 P CB 0.334 32.100 31.700 0.111 0.000 0.927 341 Y N 1.501 121.799 120.300 -0.003 0.000 2.304 341 Y HA 0.395 4.946 4.550 0.001 0.000 0.327 341 Y C -0.429 175.308 175.900 -0.272 0.000 1.209 341 Y CA 0.466 58.513 58.100 -0.087 0.000 1.299 341 Y CB 0.658 39.026 38.460 -0.154 0.000 1.249 341 Y HN 0.427 nan 8.280 nan 0.000 0.519 342 W N 5.530 126.388 121.300 -0.737 0.000 3.256 342 W HA 0.497 5.158 4.660 0.001 0.000 0.324 342 W C -1.567 174.319 176.519 -1.054 0.000 1.196 342 W CA -0.774 56.130 57.345 -0.735 0.000 1.206 342 W CB 1.250 30.189 29.460 -0.869 0.000 1.385 342 W HN 0.269 nan 8.180 nan 0.000 0.522 343 L N 4.935 125.900 121.223 -0.431 0.000 2.453 343 L HA 0.393 4.733 4.340 0.002 0.000 0.261 343 L C -1.585 174.956 176.870 -0.547 0.000 1.179 343 L CA -1.766 52.744 54.840 -0.550 0.000 0.813 343 L CB 0.270 42.043 42.059 -0.477 0.000 1.110 343 L HN 0.034 nan 8.230 nan 0.000 0.466 344 P HA 0.010 nan 4.420 nan 0.000 0.269 344 P C -0.592 176.688 177.300 -0.033 0.000 1.209 344 P CA 0.064 63.018 63.100 -0.244 0.000 0.776 344 P CB 0.374 31.987 31.700 -0.146 0.000 0.876 345 N N 0.362 119.154 118.700 0.153 0.000 2.753 345 N HA -0.239 4.502 4.740 0.002 0.000 0.251 345 N C -0.192 175.488 175.510 0.282 0.000 1.097 345 N CA 1.081 54.242 53.050 0.186 0.000 0.786 345 N CB -2.328 36.213 38.487 0.089 0.000 1.137 345 N HN 0.457 nan 8.380 nan 0.000 0.566 346 F N -3.427 116.537 119.950 0.023 0.000 3.069 346 F HA -0.346 4.182 4.527 0.002 0.000 0.285 346 F C 1.006 176.846 175.800 0.068 0.000 0.827 346 F CA 1.154 59.122 58.000 -0.053 0.000 1.108 346 F CB -2.180 36.620 39.000 -0.332 0.000 1.252 346 F HN 0.315 nan 8.300 nan 0.000 0.483 347 M N 0.540 120.241 119.600 0.169 0.000 2.248 347 M HA 0.395 4.876 4.480 0.002 0.000 0.337 347 M C 0.391 176.788 176.300 0.161 0.000 1.121 347 M CA -0.149 55.245 55.300 0.157 0.000 1.155 347 M CB 0.514 33.191 32.600 0.128 0.000 1.514 347 M HN 0.199 nan 8.290 nan 0.000 0.452 348 D N 2.018 122.528 120.400 0.182 0.000 2.313 348 D HA 0.265 4.906 4.640 0.002 0.000 0.247 348 D C 1.296 177.692 176.300 0.161 0.000 1.094 348 D CA -0.543 53.548 54.000 0.150 0.000 0.925 348 D CB 0.971 41.878 40.800 0.178 0.000 1.188 348 D HN 0.603 nan 8.370 nan 0.000 0.430 349 V N -0.838 119.111 119.914 0.058 0.000 2.439 349 V HA -0.308 3.813 4.120 0.002 0.000 0.253 349 V C 1.648 177.836 176.094 0.157 0.000 1.074 349 V CA 1.318 63.731 62.300 0.189 0.000 1.076 349 V CB -1.212 30.614 31.823 0.006 0.000 0.664 349 V HN 0.542 nan 8.190 nan 0.000 0.461 350 F N 1.926 121.996 119.950 0.200 0.000 2.146 350 F HA -0.023 4.505 4.527 0.001 0.000 0.298 350 F C 2.710 178.585 175.800 0.126 0.000 1.096 350 F CA 1.841 59.919 58.000 0.129 0.000 1.275 350 F CB -1.571 37.488 39.000 0.098 0.000 1.008 350 F HN 0.174 nan 8.300 nan 0.000 0.480 351 T N -1.486 113.273 114.554 0.342 0.000 2.951 351 T HA -0.192 4.159 4.350 0.002 0.000 0.268 351 T C 1.562 176.415 174.700 0.255 0.000 1.073 351 T CA 1.068 63.317 62.100 0.248 0.000 1.134 351 T CB -0.530 68.464 68.868 0.211 0.000 0.884 351 T HN 0.508 nan 8.240 nan 0.000 0.479 352 W N 2.750 124.098 121.300 0.081 0.000 2.443 352 W HA -0.016 4.644 4.660 0.001 0.000 0.296 352 W C 2.411 178.964 176.519 0.056 0.000 1.202 352 W CA 1.017 58.388 57.345 0.044 0.000 1.312 352 W CB -0.439 29.029 29.460 0.012 0.000 1.120 352 W HN 0.248 nan 8.180 nan 0.000 0.536 353 S N -0.185 115.451 115.700 -0.108 0.000 2.478 353 S HA -0.043 4.428 4.470 0.002 0.000 0.222 353 S C 1.969 176.556 174.600 -0.022 0.000 1.008 353 S CA 0.682 58.728 58.200 -0.258 0.000 0.928 353 S CB -0.731 62.305 63.200 -0.274 0.000 0.781 353 S HN 0.348 nan 8.310 nan 0.000 0.518 354 L N 1.700 122.965 121.223 0.069 0.000 2.046 354 L HA 0.016 4.357 4.340 0.002 0.000 0.208 354 L C -0.853 176.054 176.870 0.062 0.000 1.077 354 L CA 1.326 56.211 54.840 0.076 0.000 0.747 354 L CB -1.105 41.009 42.059 0.092 0.000 0.896 354 L HN 0.264 nan 8.230 nan 0.000 0.432 355 P HA -0.191 nan 4.420 nan 0.000 0.222 355 P C 1.220 178.593 177.300 0.122 0.000 1.147 355 P CA 1.194 64.341 63.100 0.079 0.000 0.790 355 P CB 0.018 31.766 31.700 0.079 0.000 0.780 356 F N -0.542 119.354 119.950 -0.089 0.000 2.335 356 F HA -0.063 4.464 4.527 0.001 0.000 0.296 356 F C 1.960 177.710 175.800 -0.083 0.000 1.091 356 F CA 0.813 58.750 58.000 -0.106 0.000 1.399 356 F CB -0.648 38.241 39.000 -0.184 0.000 1.067 356 F HN -0.309 nan 8.300 nan 0.000 0.520 357 V N -0.280 119.626 119.914 -0.013 0.000 2.323 357 V HA -0.160 3.961 4.120 0.002 0.000 0.244 357 V C 2.750 178.789 176.094 -0.091 0.000 1.041 357 V CA 1.844 64.093 62.300 -0.086 0.000 1.025 357 V CB -1.593 30.218 31.823 -0.020 0.000 0.656 357 V HN 0.426 nan 8.190 nan 0.000 0.451 358 G N -0.467 108.309 108.800 -0.041 0.000 2.501 358 G HA2 -0.292 3.669 3.960 0.002 0.000 0.220 358 G HA3 -0.292 3.669 3.960 0.002 0.000 0.220 358 G C 1.497 176.364 174.900 -0.055 0.000 1.114 358 G CA 1.308 46.387 45.100 -0.035 0.000 0.757 358 G HN 0.567 nan 8.290 nan 0.000 0.559 359 E N -0.034 120.112 120.200 -0.090 0.000 2.290 359 E HA 0.120 4.471 4.350 0.002 0.000 0.199 359 E C 1.946 178.441 176.600 -0.176 0.000 0.912 359 E CA 0.237 56.574 56.400 -0.105 0.000 0.924 359 E CB -0.017 29.641 29.700 -0.070 0.000 0.901 359 E HN 0.004 nan 8.360 nan 0.000 0.487 360 K N 0.469 120.687 120.400 -0.303 0.000 2.569 360 K HA 0.107 4.428 4.320 0.002 0.000 0.193 360 K C 0.732 177.207 176.600 -0.209 0.000 1.026 360 K CA 0.244 56.325 56.287 -0.344 0.000 1.093 360 K CB 0.514 32.637 32.500 -0.629 0.000 0.849 360 K HN 0.117 nan 8.250 nan 0.000 0.509 361 V N -0.999 118.827 119.914 -0.147 0.000 3.250 361 V HA -0.059 4.062 4.120 0.002 0.000 0.240 361 V C 1.706 177.755 176.094 -0.075 0.000 1.275 361 V CA 0.780 63.022 62.300 -0.097 0.000 1.206 361 V CB 0.621 32.398 31.823 -0.077 0.000 0.976 361 V HN 0.150 nan 8.190 nan 0.000 0.467 362 T N -0.316 114.193 114.554 -0.074 0.000 2.942 362 T HA -0.115 4.236 4.350 0.002 0.000 0.265 362 T C 1.594 176.261 174.700 -0.055 0.000 1.062 362 T CA 1.253 63.320 62.100 -0.054 0.000 1.139 362 T CB 0.025 68.866 68.868 -0.045 0.000 0.883 362 T HN 0.456 nan 8.240 nan 0.000 0.468 363 E N 0.044 120.201 120.200 -0.072 0.000 2.502 363 E HA 0.093 4.444 4.350 0.002 0.000 0.194 363 E C 1.831 178.393 176.600 -0.063 0.000 1.062 363 E CA 0.155 56.515 56.400 -0.065 0.000 0.867 363 E CB 0.045 29.696 29.700 -0.082 0.000 0.888 363 E HN 0.348 nan 8.360 nan 0.000 0.510 364 M N -0.152 119.409 119.600 -0.066 0.000 2.691 364 M HA 0.051 4.532 4.480 0.002 0.000 0.261 364 M C 1.647 177.921 176.300 -0.043 0.000 1.227 364 M CA 0.558 55.824 55.300 -0.057 0.000 1.197 364 M CB 0.228 32.788 32.600 -0.066 0.000 1.294 364 M HN 0.182 nan 8.290 nan 0.000 0.508 365 L N -0.517 120.681 121.223 -0.041 0.000 2.240 365 L HA -0.072 4.269 4.340 0.002 0.000 0.211 365 L C 2.211 179.065 176.870 -0.027 0.000 1.106 365 L CA 0.431 55.252 54.840 -0.032 0.000 0.793 365 L CB -0.353 41.688 42.059 -0.030 0.000 0.927 365 L HN 0.154 nan 8.230 nan 0.000 0.446 366 V N -0.177 119.720 119.914 -0.028 0.000 3.306 366 V HA -0.019 4.102 4.120 0.002 0.000 0.264 366 V C 1.511 177.592 176.094 -0.021 0.000 1.149 366 V CA 1.047 63.333 62.300 -0.023 0.000 1.143 366 V CB -0.279 31.531 31.823 -0.022 0.000 0.767 366 V HN 0.466 nan 8.190 nan 0.000 0.476 367 N N -0.672 118.013 118.700 -0.025 0.000 2.235 367 N HA 0.130 4.871 4.740 0.002 0.000 0.209 367 N C 0.962 176.459 175.510 -0.021 0.000 1.122 367 N CA 0.385 53.421 53.050 -0.023 0.000 0.845 367 N CB 1.534 40.005 38.487 -0.027 0.000 1.004 367 N HN 0.365 nan 8.380 nan 0.000 0.499 368 V N 0.380 120.281 119.914 -0.021 0.000 3.661 368 V HA 0.167 4.288 4.120 0.002 0.000 0.271 368 V C 1.490 177.574 176.094 -0.015 0.000 1.315 368 V CA 0.438 62.727 62.300 -0.018 0.000 1.072 368 V CB 0.364 32.175 31.823 -0.020 0.000 0.830 368 V HN 0.183 nan 8.190 nan 0.000 0.443 369 L N -0.224 120.990 121.223 -0.015 0.000 2.667 369 L HA 0.283 4.624 4.340 0.002 0.000 0.232 369 L C 1.633 178.496 176.870 -0.011 0.000 1.138 369 L CA 0.036 54.868 54.840 -0.013 0.000 0.921 369 L CB -0.272 41.779 42.059 -0.013 0.000 1.180 369 L HN 0.213 nan 8.230 nan 0.000 0.487 370 N N 1.028 119.721 118.700 -0.012 0.000 2.333 370 N HA -0.066 4.675 4.740 0.002 0.000 0.178 370 N C 1.822 177.326 175.510 -0.009 0.000 1.018 370 N CA 0.996 54.040 53.050 -0.011 0.000 0.882 370 N CB 0.000 38.480 38.487 -0.012 0.000 0.984 370 N HN 0.355 nan 8.380 nan 0.000 0.434 371 I N -2.075 118.489 120.570 -0.009 0.000 2.454 371 I HA -0.028 4.143 4.170 0.002 0.000 0.254 371 I C 1.056 177.168 176.117 -0.007 0.000 1.156 371 I CA 0.149 61.444 61.300 -0.008 0.000 1.433 371 I CB -0.866 37.129 38.000 -0.009 0.000 1.082 371 I HN -0.018 nan 8.210 nan 0.000 0.432 372 C N 0.000 119.296 119.300 -0.007 0.000 2.653 372 C HA 0.000 4.461 4.460 0.002 0.000 0.325 372 C CA 0.000 59.014 59.018 -0.007 0.000 1.963 372 C CB 0.000 27.736 27.740 -0.006 0.000 2.134 372 C HN 0.000 nan 8.230 nan 0.000 0.568