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 3ma0_1_B DATA FIRST_RESID 2 DATA SEQUENCE EVKIGMAIDD LRLERWQKDR DIFVKKAESL GAKVFVQSAN GNEETQMSQI DATA SEQUENCE ENMINRGVDV LVIIPYNGQV LSNVVKEAKQ EGIKVLAYDR MINDADIDFY DATA SEQUENCE ISFDNEKVGE LQAKALVDIV PQGNYFLMGG SPVDNNAKLF RAGQMKVLKP DATA SEQUENCE YVDSGKIKVV GDQWVDGWLP ENALKIMENA LTANNNKIDA VVASNDATAG DATA SEQUENCE GAIQALSAQG LSGKVAISGQ DADLAGIKRI AAGTQTMTVY KPITLLANTA DATA SEQUENCE AEIAVELGNG QEPKADTTLN NGLKDVPSRL LTPIDVNKNN IKDTVIKDGF DATA SEQUENCE HKESEL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.602 176.600 0.003 0.000 1.382 2 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 2 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 3 V N 4.276 124.188 119.914 -0.004 0.000 2.488 3 V HA 0.245 4.365 4.120 0.000 0.000 0.277 3 V C 0.340 176.446 176.094 0.021 0.000 1.046 3 V CA -0.074 62.233 62.300 0.012 0.000 0.986 3 V CB 1.141 32.966 31.823 0.003 0.000 0.989 3 V HN 0.435 nan 8.190 nan 0.000 0.475 4 K N 5.761 126.199 120.400 0.063 0.000 2.248 4 K HA 0.598 4.918 4.320 0.000 0.000 0.281 4 K C -0.855 175.825 176.600 0.134 0.000 1.054 4 K CA -0.226 56.129 56.287 0.112 0.000 0.903 4 K CB 1.270 33.902 32.500 0.221 0.000 1.077 4 K HN 0.533 nan 8.250 nan 0.000 0.474 5 I N 1.507 122.151 120.570 0.123 0.000 2.436 5 I HA 0.264 4.434 4.170 0.000 0.000 0.289 5 I C 0.347 176.588 176.117 0.207 0.000 1.010 5 I CA -0.814 60.580 61.300 0.157 0.000 1.098 5 I CB 2.108 40.220 38.000 0.186 0.000 1.266 5 I HN 0.623 nan 8.210 nan 0.000 0.434 6 G N 6.559 115.469 108.800 0.184 0.000 2.335 6 G HA2 0.551 4.511 3.960 0.000 0.000 0.314 6 G HA3 0.551 4.511 3.960 0.000 0.000 0.314 6 G C -0.702 174.229 174.900 0.053 0.000 1.129 6 G CA -0.506 44.695 45.100 0.168 0.000 0.912 6 G HN 0.536 nan 8.290 nan 0.000 0.443 7 M N 3.493 123.097 119.600 0.008 0.000 2.047 7 M HA 0.543 5.023 4.480 0.000 0.000 0.342 7 M C -0.017 176.218 176.300 -0.108 0.000 1.058 7 M CA -0.635 54.584 55.300 -0.135 0.000 0.991 7 M CB 1.158 33.605 32.600 -0.256 0.000 1.474 7 M HN 0.488 nan 8.290 nan 0.000 0.419 8 A N 7.551 130.306 122.820 -0.109 0.000 2.322 8 A HA 0.572 4.892 4.320 0.000 0.000 0.327 8 A C -0.321 177.182 177.584 -0.135 0.000 1.394 8 A CA -0.794 51.191 52.037 -0.087 0.000 0.921 8 A CB -0.123 18.850 19.000 -0.045 0.000 1.153 8 A HN 0.968 nan 8.150 nan 0.000 0.523 9 I N -0.834 119.637 120.570 -0.166 0.000 3.062 9 I HA 0.554 4.724 4.170 0.000 0.000 0.318 9 I C 0.712 176.697 176.117 -0.220 0.000 1.026 9 I CA -0.673 60.474 61.300 -0.255 0.000 1.096 9 I CB 1.115 38.923 38.000 -0.320 0.000 1.348 9 I HN 0.482 nan 8.210 nan 0.000 0.543 10 D N 1.260 121.460 120.400 -0.334 0.000 2.178 10 D HA -0.017 4.623 4.640 0.000 0.000 0.217 10 D C -0.054 176.155 176.300 -0.152 0.000 0.992 10 D CA 1.707 55.591 54.000 -0.195 0.000 0.895 10 D CB 0.142 40.837 40.800 -0.175 0.000 1.031 10 D HN 0.907 nan 8.370 nan 0.000 0.453 11 D N -2.273 118.001 120.400 -0.211 0.000 2.664 11 D HA 0.311 4.951 4.640 0.000 0.000 0.292 11 D C -0.565 175.760 176.300 0.041 0.000 1.214 11 D CA -0.625 53.355 54.000 -0.032 0.000 0.932 11 D CB 0.631 41.484 40.800 0.089 0.000 1.420 11 D HN 0.111 nan 8.370 nan 0.000 0.471 12 L N -0.197 121.111 121.223 0.142 0.000 3.267 12 L HA 0.410 4.750 4.340 0.000 0.000 0.289 12 L C 1.779 178.778 176.870 0.214 0.000 1.260 12 L CA -0.462 54.508 54.840 0.216 0.000 1.034 12 L CB 0.107 42.241 42.059 0.124 0.000 1.413 12 L HN 0.274 nan 8.230 nan 0.000 0.594 13 R N 0.232 120.872 120.500 0.233 0.000 2.057 13 R HA 0.106 4.446 4.340 0.000 0.000 0.229 13 R C 0.539 176.935 176.300 0.160 0.000 1.136 13 R CA 0.652 56.856 56.100 0.174 0.000 0.952 13 R CB -0.123 30.279 30.300 0.169 0.000 0.848 13 R HN 0.190 nan 8.270 nan 0.000 0.430 14 L N 1.993 123.340 121.223 0.207 0.000 2.490 14 L HA -0.037 4.303 4.340 0.000 0.000 0.274 14 L C 1.753 178.596 176.870 -0.046 0.000 1.201 14 L CA 0.091 54.936 54.840 0.008 0.000 0.869 14 L CB 0.444 42.376 42.059 -0.212 0.000 1.123 14 L HN 0.271 nan 8.230 nan 0.000 0.484 15 E N 2.918 123.077 120.200 -0.070 0.000 2.160 15 E HA -0.245 4.105 4.350 0.000 0.000 0.195 15 E C 2.088 178.661 176.600 -0.045 0.000 0.991 15 E CA 1.631 58.010 56.400 -0.034 0.000 0.810 15 E CB 0.186 29.870 29.700 -0.026 0.000 0.742 15 E HN 0.665 nan 8.360 nan 0.000 0.466 16 R N -0.519 119.874 120.500 -0.178 0.000 2.096 16 R HA -0.142 4.198 4.340 0.000 0.000 0.235 16 R C 1.942 178.258 176.300 0.026 0.000 1.127 16 R CA 1.593 57.613 56.100 -0.134 0.000 0.968 16 R CB -0.947 29.139 30.300 -0.357 0.000 0.861 16 R HN 0.263 nan 8.270 nan 0.000 0.440 17 W N 1.522 122.867 121.300 0.074 0.000 2.358 17 W HA -0.089 4.571 4.660 0.000 0.000 0.303 17 W C 2.683 179.226 176.519 0.041 0.000 1.208 17 W CA 0.613 57.992 57.345 0.058 0.000 1.274 17 W CB -0.124 29.361 29.460 0.042 0.000 1.138 17 W HN 0.265 nan 8.180 nan 0.000 0.515 18 Q N 1.185 121.143 119.800 0.263 0.000 2.167 18 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 18 Q C 1.928 178.013 176.000 0.142 0.000 0.970 18 Q CA 1.418 57.318 55.803 0.161 0.000 0.855 18 Q CB -0.044 28.761 28.738 0.111 0.000 0.911 18 Q HN 0.308 nan 8.270 nan 0.000 0.438 19 K N 0.333 120.824 120.400 0.152 0.000 2.025 19 K HA -0.129 4.191 4.320 0.000 0.000 0.207 19 K C 1.791 178.513 176.600 0.202 0.000 1.049 19 K CA 1.448 57.829 56.287 0.156 0.000 0.933 19 K CB -0.027 32.571 32.500 0.163 0.000 0.714 19 K HN 0.273 nan 8.250 nan 0.000 0.438 20 D N 0.577 121.132 120.400 0.259 0.000 2.106 20 D HA -0.223 4.417 4.640 0.000 0.000 0.191 20 D C 2.037 178.433 176.300 0.160 0.000 0.997 20 D CA 1.210 55.386 54.000 0.292 0.000 0.834 20 D CB -0.102 40.949 40.800 0.418 0.000 0.956 20 D HN 0.189 nan 8.370 nan 0.000 0.448 21 R N 0.803 121.365 120.500 0.102 0.000 2.082 21 R HA -0.162 4.178 4.340 0.000 0.000 0.234 21 R C 1.723 178.099 176.300 0.126 0.000 1.136 21 R CA 1.880 58.009 56.100 0.047 0.000 0.935 21 R CB -0.076 30.241 30.300 0.029 0.000 0.842 21 R HN 0.030 nan 8.270 nan 0.000 0.430 22 D N 0.394 120.864 120.400 0.116 0.000 2.097 22 D HA -0.150 4.490 4.640 0.000 0.000 0.195 22 D C 1.998 178.364 176.300 0.110 0.000 0.989 22 D CA 1.408 55.468 54.000 0.099 0.000 0.827 22 D CB -0.219 40.628 40.800 0.077 0.000 0.966 22 D HN 0.352 nan 8.370 nan 0.000 0.456 23 I N 0.035 120.687 120.570 0.138 0.000 2.252 23 I HA -0.227 3.943 4.170 0.000 0.000 0.245 23 I C 2.248 178.445 176.117 0.134 0.000 1.102 23 I CA 0.616 61.993 61.300 0.129 0.000 1.385 23 I CB -0.225 37.868 38.000 0.155 0.000 1.064 23 I HN -0.091 nan 8.210 nan 0.000 0.414 24 F N 1.326 121.304 119.950 0.046 0.000 2.069 24 F HA -0.233 4.294 4.527 0.000 0.000 0.298 24 F C 2.403 178.200 175.800 -0.005 0.000 1.113 24 F CA 1.754 59.769 58.000 0.026 0.000 1.214 24 F CB -0.290 38.700 39.000 -0.018 0.000 0.978 24 F HN -0.244 nan 8.300 nan 0.000 0.474 25 V N 0.927 120.978 119.914 0.227 0.000 2.287 25 V HA -0.359 3.761 4.120 0.000 0.000 0.248 25 V C 2.483 178.547 176.094 -0.049 0.000 1.053 25 V CA 2.429 64.781 62.300 0.086 0.000 1.027 25 V CB -0.845 31.037 31.823 0.099 0.000 0.646 25 V HN 0.345 nan 8.190 nan 0.000 0.447 26 K N 0.184 120.571 120.400 -0.022 0.000 2.009 26 K HA -0.287 4.033 4.320 0.000 0.000 0.210 26 K C 2.284 178.834 176.600 -0.084 0.000 1.049 26 K CA 2.072 58.336 56.287 -0.039 0.000 0.929 26 K CB -0.176 32.319 32.500 -0.007 0.000 0.714 26 K HN 0.254 nan 8.250 nan 0.000 0.440 27 K N 0.632 120.964 120.400 -0.113 0.000 2.032 27 K HA -0.104 4.216 4.320 0.000 0.000 0.209 27 K C 1.774 178.243 176.600 -0.218 0.000 1.048 27 K CA 1.725 57.920 56.287 -0.153 0.000 0.927 27 K CB -0.552 31.853 32.500 -0.158 0.000 0.712 27 K HN 0.271 nan 8.250 nan 0.000 0.441 28 A N 0.738 123.347 122.820 -0.351 0.000 1.908 28 A HA -0.204 4.116 4.320 0.000 0.000 0.218 28 A C 2.034 179.500 177.584 -0.196 0.000 1.181 28 A CA 1.984 53.806 52.037 -0.357 0.000 0.627 28 A CB -0.608 18.084 19.000 -0.513 0.000 0.818 28 A HN 0.530 nan 8.150 nan 0.000 0.445 29 E N -0.033 120.074 120.200 -0.155 0.000 2.150 29 E HA -0.141 4.209 4.350 0.000 0.000 0.193 29 E C 2.280 178.829 176.600 -0.086 0.000 0.985 29 E CA 1.276 57.612 56.400 -0.106 0.000 0.814 29 E CB -0.152 29.497 29.700 -0.085 0.000 0.752 29 E HN 0.796 nan 8.360 nan 0.000 0.466 30 S N 0.459 116.106 115.700 -0.087 0.000 2.453 30 S HA -0.046 4.424 4.470 0.000 0.000 0.231 30 S C 1.748 176.307 174.600 -0.068 0.000 1.005 30 S CA 0.509 58.669 58.200 -0.067 0.000 0.949 30 S CB -0.159 63.006 63.200 -0.060 0.000 0.774 30 S HN 0.185 nan 8.310 nan 0.000 0.510 31 L N 0.767 121.938 121.223 -0.086 0.000 2.611 31 L HA 0.382 4.722 4.340 0.000 0.000 0.229 31 L C 1.828 178.658 176.870 -0.068 0.000 1.137 31 L CA 0.345 55.137 54.840 -0.079 0.000 0.901 31 L CB -0.349 41.651 42.059 -0.099 0.000 1.098 31 L HN 0.605 nan 8.230 nan 0.000 0.456 32 G N -0.253 108.508 108.800 -0.066 0.000 2.195 32 G HA2 -0.222 3.738 3.960 0.000 0.000 0.224 32 G HA3 -0.222 3.738 3.960 0.000 0.000 0.224 32 G C 0.359 175.224 174.900 -0.059 0.000 0.990 32 G CA -0.097 44.971 45.100 -0.054 0.000 0.639 32 G HN 0.452 nan 8.290 nan 0.000 0.514 33 A N -0.289 122.484 122.820 -0.078 0.000 2.304 33 A HA 0.787 5.107 4.320 0.000 0.000 0.271 33 A C 0.237 177.756 177.584 -0.108 0.000 1.091 33 A CA 0.582 52.570 52.037 -0.081 0.000 0.812 33 A CB 0.965 19.911 19.000 -0.091 0.000 1.056 33 A HN 0.845 nan 8.150 nan 0.000 0.489 34 K N 0.822 121.140 120.400 -0.136 0.000 2.244 34 K HA 0.576 4.896 4.320 0.000 0.000 0.260 34 K C -1.512 174.862 176.600 -0.375 0.000 0.951 34 K CA -0.246 55.882 56.287 -0.265 0.000 0.826 34 K CB 1.374 33.698 32.500 -0.294 0.000 1.108 34 K HN 0.377 nan 8.250 nan 0.000 0.433 35 V N 5.335 125.010 119.914 -0.398 0.000 2.495 35 V HA 0.541 4.661 4.120 0.000 0.000 0.298 35 V C -0.897 174.951 176.094 -0.409 0.000 1.031 35 V CA -0.709 61.433 62.300 -0.263 0.000 0.871 35 V CB 0.925 32.756 31.823 0.013 0.000 0.988 35 V HN 0.622 nan 8.190 nan 0.000 0.432 36 F N 3.142 123.118 119.950 0.042 0.000 2.444 36 F HA 0.666 5.193 4.527 0.000 0.000 0.342 36 F C 0.001 175.801 175.800 0.001 0.000 1.121 36 F CA -0.917 57.094 58.000 0.019 0.000 0.997 36 F CB 1.935 40.942 39.000 0.012 0.000 1.130 36 F HN 0.173 nan 8.300 nan 0.000 0.454 37 V N 3.663 123.666 119.914 0.149 0.000 2.459 37 V HA 0.485 4.605 4.120 0.000 0.000 0.295 37 V C -0.480 175.641 176.094 0.045 0.000 1.029 37 V CA -0.681 61.652 62.300 0.055 0.000 0.874 37 V CB 1.628 33.462 31.823 0.018 0.000 0.985 37 V HN 0.762 nan 8.190 nan 0.000 0.438 38 Q N 1.840 121.644 119.800 0.007 0.000 2.451 38 Q HA 0.696 5.036 4.340 0.000 0.000 0.281 38 Q C -0.944 175.032 176.000 -0.040 0.000 1.099 38 Q CA -0.619 55.179 55.803 -0.008 0.000 0.806 38 Q CB 2.618 31.353 28.738 -0.005 0.000 1.419 38 Q HN 0.698 nan 8.270 nan 0.000 0.427 39 S N -0.365 115.312 115.700 -0.038 0.000 2.532 39 S HA 0.592 5.062 4.470 0.000 0.000 0.299 39 S C -0.081 174.487 174.600 -0.052 0.000 1.105 39 S CA -0.122 58.043 58.200 -0.058 0.000 1.018 39 S CB 1.489 64.660 63.200 -0.048 0.000 1.021 39 S HN 0.729 nan 8.310 nan 0.000 0.483 40 A N 3.955 126.736 122.820 -0.064 0.000 2.119 40 A HA 0.184 4.504 4.320 0.000 0.000 0.216 40 A C 0.770 178.303 177.584 -0.085 0.000 1.152 40 A CA 0.976 52.976 52.037 -0.062 0.000 0.708 40 A CB -1.087 17.884 19.000 -0.047 0.000 0.805 40 A HN 1.218 nan 8.150 nan 0.000 0.460 41 N N -2.202 116.451 118.700 -0.077 0.000 2.725 41 N HA -0.176 4.564 4.740 0.000 0.000 0.249 41 N C 0.641 176.058 175.510 -0.155 0.000 1.103 41 N CA 0.819 53.824 53.050 -0.076 0.000 0.707 41 N CB -1.825 36.629 38.487 -0.055 0.000 1.043 41 N HN 1.311 nan 8.380 nan 0.000 0.553 42 G N -0.568 108.090 108.800 -0.237 0.000 2.198 42 G HA2 -0.376 3.584 3.960 0.000 0.000 0.260 42 G HA3 -0.376 3.584 3.960 0.000 0.000 0.260 42 G C -0.402 173.956 174.900 -0.902 0.000 1.025 42 G CA 0.311 45.011 45.100 -0.667 0.000 0.769 42 G HN 0.700 nan 8.290 nan 0.000 0.507 43 N N 0.007 118.441 118.700 -0.443 0.000 2.442 43 N HA 0.311 5.051 4.740 0.000 0.000 0.274 43 N C 1.125 176.581 175.510 -0.089 0.000 1.002 43 N CA -0.253 52.646 53.050 -0.252 0.000 0.910 43 N CB 1.170 39.576 38.487 -0.135 0.000 1.244 43 N HN 0.348 nan 8.380 nan 0.000 0.492 44 E N 2.141 122.356 120.200 0.025 0.000 2.049 44 E HA -0.210 4.140 4.350 0.000 0.000 0.198 44 E C 0.788 177.417 176.600 0.048 0.000 1.007 44 E CA 1.652 58.122 56.400 0.116 0.000 0.809 44 E CB 0.255 30.039 29.700 0.140 0.000 0.749 44 E HN 0.689 nan 8.360 nan 0.000 0.450 45 E N -0.106 120.107 120.200 0.022 0.000 2.110 45 E HA -0.151 4.199 4.350 0.000 0.000 0.193 45 E C 2.163 178.762 176.600 -0.001 0.000 0.988 45 E CA 1.355 57.761 56.400 0.009 0.000 0.804 45 E CB -0.074 29.628 29.700 0.004 0.000 0.745 45 E HN 0.215 nan 8.360 nan 0.000 0.458 46 T N 1.057 115.603 114.554 -0.013 0.000 2.708 46 T HA -0.226 4.125 4.350 0.000 0.000 0.266 46 T C 1.924 176.617 174.700 -0.013 0.000 1.037 46 T CA 1.470 63.559 62.100 -0.019 0.000 1.146 46 T CB -0.188 68.659 68.868 -0.035 0.000 0.865 46 T HN 0.187 nan 8.240 nan 0.000 0.435 47 Q N 0.222 120.020 119.800 -0.003 0.000 2.084 47 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 47 Q C 2.272 178.275 176.000 0.006 0.000 0.978 47 Q CA 1.444 57.251 55.803 0.006 0.000 0.844 47 Q CB -0.225 28.533 28.738 0.034 0.000 0.898 47 Q HN 0.514 nan 8.270 nan 0.000 0.426 48 M N -0.754 118.853 119.600 0.012 0.000 2.086 48 M HA -0.175 4.305 4.480 0.000 0.000 0.261 48 M C 2.471 178.770 176.300 -0.000 0.000 1.067 48 M CA 1.545 56.850 55.300 0.008 0.000 1.116 48 M CB -0.302 32.304 32.600 0.010 0.000 1.348 48 M HN 0.166 nan 8.290 nan 0.000 0.407 49 S N -0.050 115.647 115.700 -0.004 0.000 2.382 49 S HA -0.189 4.281 4.470 0.000 0.000 0.228 49 S C 1.842 176.434 174.600 -0.014 0.000 1.027 49 S CA 1.473 59.667 58.200 -0.010 0.000 0.991 49 S CB -0.118 63.075 63.200 -0.011 0.000 0.823 49 S HN 0.507 nan 8.310 nan 0.000 0.469 50 Q N -0.049 119.742 119.800 -0.014 0.000 2.123 50 Q HA 0.074 4.414 4.340 0.000 0.000 0.199 50 Q C 2.133 178.123 176.000 -0.016 0.000 0.966 50 Q CA 1.344 57.137 55.803 -0.018 0.000 0.845 50 Q CB -0.182 28.545 28.738 -0.018 0.000 0.907 50 Q HN 0.574 nan 8.270 nan 0.000 0.439 51 I N 0.818 121.382 120.570 -0.010 0.000 2.315 51 I HA -0.235 3.935 4.170 0.000 0.000 0.248 51 I C 1.956 178.068 176.117 -0.008 0.000 1.117 51 I CA 1.096 62.393 61.300 -0.005 0.000 1.404 51 I CB -0.137 37.864 38.000 0.002 0.000 1.071 51 I HN 0.219 nan 8.210 nan 0.000 0.419 52 E N 0.803 120.997 120.200 -0.011 0.000 2.077 52 E HA -0.203 4.147 4.350 0.000 0.000 0.193 52 E C 1.867 178.451 176.600 -0.027 0.000 0.989 52 E CA 1.039 57.430 56.400 -0.015 0.000 0.800 52 E CB -0.115 29.578 29.700 -0.013 0.000 0.746 52 E HN 0.472 nan 8.360 nan 0.000 0.452 53 N N 0.686 119.366 118.700 -0.034 0.000 2.069 53 N HA -0.173 4.567 4.740 0.000 0.000 0.191 53 N C 1.810 177.275 175.510 -0.075 0.000 1.031 53 N CA 1.361 54.378 53.050 -0.055 0.000 0.852 53 N CB -0.225 38.229 38.487 -0.056 0.000 1.018 53 N HN 0.210 nan 8.380 nan 0.000 0.423 54 M N 0.186 119.754 119.600 -0.055 0.000 2.132 54 M HA -0.033 4.447 4.480 0.000 0.000 0.263 54 M C 2.023 178.302 176.300 -0.036 0.000 1.065 54 M CA 1.100 56.370 55.300 -0.051 0.000 1.122 54 M CB -0.239 32.361 32.600 -0.000 0.000 1.365 54 M HN 0.048 nan 8.290 nan 0.000 0.411 55 I N 0.551 121.109 120.570 -0.021 0.000 2.179 55 I HA -0.319 3.851 4.170 0.000 0.000 0.242 55 I C 1.970 178.072 176.117 -0.025 0.000 1.088 55 I CA 1.124 62.417 61.300 -0.011 0.000 1.357 55 I CB -0.673 37.324 38.000 -0.005 0.000 1.051 55 I HN 0.333 nan 8.210 nan 0.000 0.409 56 N N 1.050 119.728 118.700 -0.037 0.000 2.223 56 N HA -0.146 4.594 4.740 0.000 0.000 0.185 56 N C 1.745 177.214 175.510 -0.069 0.000 1.016 56 N CA 1.066 54.089 53.050 -0.046 0.000 0.863 56 N CB -0.357 38.103 38.487 -0.045 0.000 0.983 56 N HN 0.367 nan 8.380 nan 0.000 0.429 57 R N -0.054 120.381 120.500 -0.108 0.000 2.285 57 R HA 0.038 4.378 4.340 0.000 0.000 0.213 57 R C 0.816 177.060 176.300 -0.093 0.000 1.068 57 R CA 0.611 56.611 56.100 -0.165 0.000 1.004 57 R CB -0.108 29.982 30.300 -0.350 0.000 0.873 57 R HN 0.226 nan 8.270 nan 0.000 0.467 58 G N 1.538 110.313 108.800 -0.042 0.000 2.182 58 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 58 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 58 G C 0.309 175.231 174.900 0.037 0.000 1.042 58 G CA 0.216 45.316 45.100 0.000 0.000 0.775 58 G HN 0.285 nan 8.290 nan 0.000 0.501 59 V N -2.618 117.326 119.914 0.051 0.000 2.999 59 V HA 0.348 4.468 4.120 0.000 0.000 0.307 59 V C 1.243 177.385 176.094 0.079 0.000 1.084 59 V CA 0.743 63.108 62.300 0.109 0.000 1.155 59 V CB 0.936 32.843 31.823 0.139 0.000 0.975 59 V HN 0.185 nan 8.190 nan 0.000 0.490 60 D N 1.758 122.209 120.400 0.085 0.000 2.213 60 D HA 0.114 4.754 4.640 0.000 0.000 0.205 60 D C 0.397 176.736 176.300 0.065 0.000 0.961 60 D CA 1.105 55.143 54.000 0.063 0.000 0.853 60 D CB 0.626 41.459 40.800 0.056 0.000 0.967 60 D HN 0.505 nan 8.370 nan 0.000 0.496 61 V N 1.329 121.291 119.914 0.081 0.000 2.760 61 V HA 0.321 4.441 4.120 0.000 0.000 0.309 61 V C -0.417 175.731 176.094 0.090 0.000 1.077 61 V CA -0.796 61.554 62.300 0.084 0.000 0.910 61 V CB 2.834 34.712 31.823 0.092 0.000 1.008 61 V HN -0.091 nan 8.190 nan 0.000 0.424 62 L N 4.001 125.269 121.223 0.075 0.000 2.295 62 L HA 0.669 5.009 4.340 0.000 0.000 0.285 62 L C -0.719 176.183 176.870 0.054 0.000 1.035 62 L CA -0.726 54.149 54.840 0.059 0.000 0.806 62 L CB 1.917 44.004 42.059 0.047 0.000 1.214 62 L HN 0.406 nan 8.230 nan 0.000 0.426 63 V N 5.484 125.401 119.914 0.005 0.000 2.326 63 V HA 0.447 4.567 4.120 0.000 0.000 0.281 63 V C -0.062 175.981 176.094 -0.085 0.000 1.015 63 V CA -0.250 62.025 62.300 -0.043 0.000 0.823 63 V CB 1.536 33.228 31.823 -0.218 0.000 1.009 63 V HN 0.509 nan 8.190 nan 0.000 0.436 64 I N 5.754 126.322 120.570 -0.002 0.000 2.433 64 I HA 0.509 4.679 4.170 0.000 0.000 0.292 64 I C -0.462 175.665 176.117 0.018 0.000 1.001 64 I CA -0.509 60.782 61.300 -0.014 0.000 1.119 64 I CB 2.217 40.229 38.000 0.020 0.000 1.289 64 I HN 0.422 nan 8.210 nan 0.000 0.438 65 I N 8.096 128.627 120.570 -0.065 0.000 2.347 65 I HA 0.275 4.445 4.170 0.000 0.000 0.283 65 I C -2.218 173.867 176.117 -0.055 0.000 1.058 65 I CA -1.913 59.345 61.300 -0.069 0.000 1.202 65 I CB 0.866 38.678 38.000 -0.313 0.000 1.386 65 I HN 0.212 nan 8.210 nan 0.000 0.475 66 P HA -0.070 nan 4.420 nan 0.000 0.271 66 P C -0.012 177.330 177.300 0.069 0.000 1.220 66 P CA 0.068 63.191 63.100 0.039 0.000 0.768 66 P CB 1.012 32.732 31.700 0.034 0.000 0.848 67 Y N 4.816 125.118 120.300 0.003 0.000 2.109 67 Y HA -0.053 4.497 4.550 -0.000 0.000 0.285 67 Y C 0.636 176.574 175.900 0.064 0.000 1.131 67 Y CA 1.460 59.586 58.100 0.042 0.000 1.121 67 Y CB -0.058 38.418 38.460 0.027 0.000 0.987 67 Y HN 0.262 nan 8.280 nan 0.000 0.495 68 N N 0.446 119.013 118.700 -0.222 0.000 2.483 68 N HA 0.206 4.946 4.740 0.000 0.000 0.267 68 N C 0.420 175.875 175.510 -0.090 0.000 0.998 68 N CA 0.219 53.111 53.050 -0.263 0.000 0.918 68 N CB 1.328 39.702 38.487 -0.189 0.000 1.215 68 N HN 0.434 nan 8.380 nan 0.000 0.500 69 G N 1.536 110.281 108.800 -0.091 0.000 2.848 69 G HA2 -0.094 3.866 3.960 0.000 0.000 0.208 69 G HA3 -0.094 3.866 3.960 0.000 0.000 0.208 69 G C 0.728 175.594 174.900 -0.057 0.000 1.152 69 G CA 0.319 45.387 45.100 -0.053 0.000 0.789 69 G HN 0.538 nan 8.290 nan 0.000 0.531 70 Q N -0.156 119.606 119.800 -0.064 0.000 2.319 70 Q HA 0.103 4.443 4.340 0.000 0.000 0.209 70 Q C 1.726 177.705 176.000 -0.034 0.000 0.884 70 Q CA 0.340 56.109 55.803 -0.055 0.000 0.938 70 Q CB 1.100 29.797 28.738 -0.068 0.000 1.098 70 Q HN 0.547 nan 8.270 nan 0.000 0.517 71 V N -2.970 116.932 119.914 -0.021 0.000 3.070 71 V HA 0.314 4.434 4.120 0.000 0.000 0.345 71 V C 0.891 176.987 176.094 0.004 0.000 1.403 71 V CA 0.057 62.354 62.300 -0.005 0.000 1.155 71 V CB -0.298 31.530 31.823 0.009 0.000 1.140 71 V HN 0.060 nan 8.190 nan 0.000 0.505 72 L N -0.264 120.958 121.223 -0.001 0.000 2.857 72 L HA 0.306 4.646 4.340 0.000 0.000 0.249 72 L C 2.042 178.913 176.870 0.001 0.000 1.172 72 L CA 0.229 55.072 54.840 0.005 0.000 0.980 72 L CB 0.481 42.546 42.059 0.010 0.000 1.299 72 L HN 0.279 nan 8.230 nan 0.000 0.535 73 S N 0.321 116.018 115.700 -0.005 0.000 2.382 73 S HA -0.105 4.365 4.470 0.000 0.000 0.228 73 S C 1.656 176.255 174.600 -0.002 0.000 1.027 73 S CA 1.169 59.365 58.200 -0.006 0.000 0.991 73 S CB -0.108 63.084 63.200 -0.012 0.000 0.823 73 S HN 0.494 nan 8.310 nan 0.000 0.469 74 N N 1.053 119.752 118.700 -0.001 0.000 2.216 74 N HA 0.012 4.752 4.740 0.000 0.000 0.183 74 N C 1.736 177.248 175.510 0.003 0.000 1.017 74 N CA 0.666 53.716 53.050 0.000 0.000 0.861 74 N CB -0.620 37.867 38.487 -0.000 0.000 0.986 74 N HN 0.200 nan 8.380 nan 0.000 0.428 75 V N 0.697 120.613 119.914 0.004 0.000 2.548 75 V HA -0.090 4.030 4.120 0.000 0.000 0.249 75 V C 2.145 178.244 176.094 0.009 0.000 1.055 75 V CA 0.881 63.185 62.300 0.006 0.000 1.065 75 V CB -0.083 31.744 31.823 0.007 0.000 0.681 75 V HN -0.009 nan 8.190 nan 0.000 0.462 76 V N 0.076 119.997 119.914 0.011 0.000 2.358 76 V HA -0.269 3.851 4.120 0.000 0.000 0.246 76 V C 2.402 178.504 176.094 0.013 0.000 1.047 76 V CA 2.451 64.760 62.300 0.015 0.000 1.035 76 V CB -0.691 31.141 31.823 0.015 0.000 0.658 76 V HN 0.578 nan 8.190 nan 0.000 0.452 77 K N 0.181 120.586 120.400 0.008 0.000 2.032 77 K HA -0.265 4.055 4.320 0.000 0.000 0.209 77 K C 2.124 178.729 176.600 0.008 0.000 1.048 77 K CA 2.134 58.425 56.287 0.007 0.000 0.927 77 K CB -0.182 32.320 32.500 0.003 0.000 0.712 77 K HN 0.576 nan 8.250 nan 0.000 0.441 78 E N -0.081 120.123 120.200 0.006 0.000 2.070 78 E HA -0.247 4.103 4.350 0.000 0.000 0.197 78 E C 1.984 178.590 176.600 0.009 0.000 1.004 78 E CA 1.396 57.799 56.400 0.006 0.000 0.805 78 E CB -0.210 29.492 29.700 0.004 0.000 0.744 78 E HN 0.466 nan 8.360 nan 0.000 0.451 79 A N 1.498 124.326 122.820 0.013 0.000 1.902 79 A HA -0.208 4.112 4.320 0.000 0.000 0.217 79 A C 1.948 179.545 177.584 0.020 0.000 1.181 79 A CA 1.324 53.372 52.037 0.018 0.000 0.623 79 A CB -0.224 18.790 19.000 0.024 0.000 0.818 79 A HN -0.021 nan 8.150 nan 0.000 0.443 80 K N 0.523 120.935 120.400 0.020 0.000 2.097 80 K HA -0.175 4.145 4.320 0.000 0.000 0.206 80 K C 2.129 178.739 176.600 0.016 0.000 1.049 80 K CA 1.670 57.969 56.287 0.020 0.000 0.933 80 K CB -0.622 31.889 32.500 0.019 0.000 0.717 80 K HN 0.886 nan 8.250 nan 0.000 0.442 81 Q N 0.585 120.392 119.800 0.012 0.000 2.291 81 Q HA -0.077 4.263 4.340 0.000 0.000 0.205 81 Q C 0.707 176.714 176.000 0.010 0.000 0.970 81 Q CA 0.866 56.675 55.803 0.010 0.000 0.876 81 Q CB -0.114 28.628 28.738 0.007 0.000 0.935 81 Q HN 0.195 nan 8.270 nan 0.000 0.455 82 E N 0.633 120.840 120.200 0.012 0.000 2.476 82 E HA 0.092 4.442 4.350 0.000 0.000 0.191 82 E C 0.812 177.422 176.600 0.017 0.000 1.064 82 E CA 0.538 56.945 56.400 0.012 0.000 0.866 82 E CB 0.293 30.000 29.700 0.011 0.000 0.952 82 E HN 0.587 nan 8.360 nan 0.000 0.492 83 G N 1.872 110.684 108.800 0.019 0.000 2.198 83 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 83 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 83 G C 0.303 175.220 174.900 0.028 0.000 1.025 83 G CA 0.233 45.346 45.100 0.022 0.000 0.769 83 G HN 0.299 nan 8.290 nan 0.000 0.507 84 I N 0.327 120.915 120.570 0.031 0.000 2.440 84 I HA 0.304 4.474 4.170 0.000 0.000 0.294 84 I C 0.536 176.681 176.117 0.046 0.000 0.995 84 I CA -0.703 60.620 61.300 0.038 0.000 1.306 84 I CB 1.043 39.066 38.000 0.037 0.000 1.407 84 I HN -0.145 nan 8.210 nan 0.000 0.501 85 K N 5.059 125.491 120.400 0.054 0.000 2.143 85 K HA 0.495 4.815 4.320 0.000 0.000 0.272 85 K C -0.895 175.751 176.600 0.077 0.000 1.001 85 K CA -0.551 55.775 56.287 0.066 0.000 0.915 85 K CB 2.017 34.556 32.500 0.065 0.000 1.047 85 K HN 0.269 nan 8.250 nan 0.000 0.458 86 V N 4.154 124.122 119.914 0.091 0.000 2.407 86 V HA 0.280 4.400 4.120 0.000 0.000 0.291 86 V C -0.577 175.603 176.094 0.144 0.000 1.018 86 V CA -1.045 61.314 62.300 0.098 0.000 0.842 86 V CB 1.381 33.250 31.823 0.077 0.000 0.996 86 V HN 0.550 nan 8.190 nan 0.000 0.426 87 L N 4.987 126.302 121.223 0.154 0.000 2.296 87 L HA 0.903 5.243 4.340 0.000 0.000 0.286 87 L C 0.365 177.359 176.870 0.208 0.000 1.023 87 L CA -0.097 54.873 54.840 0.217 0.000 0.812 87 L CB 1.352 43.532 42.059 0.202 0.000 1.223 87 L HN 0.725 nan 8.230 nan 0.000 0.421 88 A N 4.844 127.820 122.820 0.261 0.000 2.320 88 A HA 0.344 4.664 4.320 0.000 0.000 0.287 88 A C -1.303 176.472 177.584 0.319 0.000 1.181 88 A CA -0.258 51.946 52.037 0.278 0.000 0.831 88 A CB -0.124 19.053 19.000 0.295 0.000 1.102 88 A HN 0.757 nan 8.150 nan 0.000 0.513 89 Y N 2.359 122.734 120.300 0.125 0.000 2.353 89 Y HA 0.379 4.929 4.550 0.000 0.000 0.340 89 Y C 0.876 176.858 175.900 0.137 0.000 0.972 89 Y CA 0.855 59.002 58.100 0.078 0.000 1.157 89 Y CB 1.019 39.470 38.460 -0.015 0.000 1.157 89 Y HN 1.117 nan 8.280 nan 0.000 0.495 90 D N 1.955 122.281 120.400 -0.124 0.000 3.475 90 D HA -0.290 4.350 4.640 0.000 0.000 0.191 90 D C -0.474 176.010 176.300 0.306 0.000 1.523 90 D CA 1.948 55.992 54.000 0.074 0.000 2.228 90 D CB -0.515 40.496 40.800 0.352 0.000 1.310 90 D HN 0.705 nan 8.370 nan 0.000 0.413 91 R N -0.187 120.542 120.500 0.381 0.000 2.562 91 R HA 0.529 4.869 4.340 0.000 0.000 0.298 91 R C -0.400 176.088 176.300 0.314 0.000 0.961 91 R CA -1.060 55.248 56.100 0.347 0.000 0.881 91 R CB 1.405 31.851 30.300 0.243 0.000 1.159 91 R HN 0.161 nan 8.270 nan 0.000 0.450 92 M N 3.092 122.737 119.600 0.075 0.000 2.249 92 M HA 0.151 4.631 4.480 0.000 0.000 0.340 92 M C -0.756 175.491 176.300 -0.090 0.000 1.166 92 M CA 0.409 55.557 55.300 -0.253 0.000 1.115 92 M CB 0.346 32.634 32.600 -0.519 0.000 1.606 92 M HN 0.544 nan 8.290 nan 0.000 0.448 93 I N 5.611 126.136 120.570 -0.075 0.000 2.297 93 I HA 0.218 4.388 4.170 0.000 0.000 0.291 93 I C -0.055 176.013 176.117 -0.083 0.000 1.033 93 I CA -0.619 60.654 61.300 -0.046 0.000 1.253 93 I CB 0.285 38.283 38.000 -0.003 0.000 1.396 93 I HN 0.599 nan 8.210 nan 0.000 0.476 94 N N 5.658 124.306 118.700 -0.085 0.000 2.525 94 N HA 0.046 4.786 4.740 0.000 0.000 0.271 94 N C 0.084 175.554 175.510 -0.066 0.000 1.194 94 N CA 0.184 53.180 53.050 -0.090 0.000 0.964 94 N CB 0.670 39.102 38.487 -0.091 0.000 1.126 94 N HN 0.507 nan 8.380 nan 0.000 0.452 95 D N -1.195 119.167 120.400 -0.064 0.000 2.800 95 D HA -0.174 4.466 4.640 0.000 0.000 0.232 95 D C -0.831 175.448 176.300 -0.036 0.000 1.137 95 D CA 0.887 54.859 54.000 -0.048 0.000 0.718 95 D CB -0.977 39.796 40.800 -0.044 0.000 1.084 95 D HN 0.632 nan 8.370 nan 0.000 0.432 96 A N 0.013 122.812 122.820 -0.035 0.000 2.475 96 A HA 0.508 4.828 4.320 0.000 0.000 0.301 96 A C -0.288 177.287 177.584 -0.014 0.000 1.059 96 A CA -0.639 51.386 52.037 -0.020 0.000 0.710 96 A CB 1.786 20.777 19.000 -0.014 0.000 1.288 96 A HN -0.089 nan 8.150 nan 0.000 0.408 97 D N 2.029 122.428 120.400 -0.003 0.000 2.994 97 D HA 0.236 4.876 4.640 0.000 0.000 0.240 97 D C 0.452 176.763 176.300 0.019 0.000 1.195 97 D CA -0.095 53.907 54.000 0.004 0.000 0.957 97 D CB -0.804 40.000 40.800 0.006 0.000 1.105 97 D HN 0.532 nan 8.370 nan 0.000 0.477 98 I N -2.864 117.718 120.570 0.021 0.000 2.834 98 I HA 0.344 4.514 4.170 0.000 0.000 0.305 98 I C 0.414 176.570 176.117 0.064 0.000 1.008 98 I CA -0.479 60.851 61.300 0.049 0.000 1.273 98 I CB 1.262 39.297 38.000 0.058 0.000 1.432 98 I HN -0.219 nan 8.210 nan 0.000 0.557 99 D N 1.670 122.137 120.400 0.112 0.000 2.392 99 D HA 0.223 4.863 4.640 0.000 0.000 0.206 99 D C -0.567 175.875 176.300 0.236 0.000 1.046 99 D CA 1.001 55.089 54.000 0.146 0.000 0.865 99 D CB 0.938 41.831 40.800 0.155 0.000 0.969 99 D HN 0.458 nan 8.370 nan 0.000 0.509 100 F N 0.170 120.167 119.950 0.079 0.000 2.703 100 F HA 0.322 4.849 4.527 0.000 0.000 0.308 100 F C -2.070 173.833 175.800 0.172 0.000 1.126 100 F CA -1.188 56.873 58.000 0.101 0.000 0.959 100 F CB 1.837 40.883 39.000 0.077 0.000 1.297 100 F HN -0.275 nan 8.300 nan 0.000 0.441 101 Y N 6.094 126.370 120.300 -0.041 0.000 2.470 101 Y HA 0.749 5.299 4.550 0.000 0.000 0.341 101 Y C -1.990 173.970 175.900 0.101 0.000 1.021 101 Y CA -1.309 56.824 58.100 0.055 0.000 1.025 101 Y CB 1.562 39.982 38.460 -0.066 0.000 1.266 101 Y HN 0.652 nan 8.280 nan 0.000 0.448 102 I N 5.365 125.699 120.570 -0.393 0.000 2.569 102 I HA 0.705 4.875 4.170 0.000 0.000 0.290 102 I C -1.143 174.501 176.117 -0.788 0.000 1.088 102 I CA -0.005 61.001 61.300 -0.491 0.000 1.047 102 I CB 1.611 39.521 38.000 -0.150 0.000 1.237 102 I HN 0.726 nan 8.210 nan 0.000 0.421 103 S N 4.915 120.183 115.700 -0.720 0.000 2.755 103 S HA 0.595 5.065 4.470 0.000 0.000 0.286 103 S C -1.351 173.010 174.600 -0.398 0.000 1.207 103 S CA -0.468 57.451 58.200 -0.468 0.000 0.892 103 S CB 0.729 63.684 63.200 -0.409 0.000 1.240 103 S HN 0.427 nan 8.310 nan 0.000 0.525 104 F N 1.797 121.678 119.950 -0.115 0.000 2.410 104 F HA 0.398 4.925 4.527 -0.000 0.000 0.324 104 F C 0.636 176.439 175.800 0.006 0.000 1.093 104 F CA -0.286 57.681 58.000 -0.056 0.000 1.028 104 F CB 0.500 39.477 39.000 -0.038 0.000 1.309 104 F HN 0.500 nan 8.300 nan 0.000 0.499 105 D N 1.328 121.847 120.400 0.198 0.000 2.383 105 D HA 0.007 4.647 4.640 0.000 0.000 0.245 105 D C 0.539 176.968 176.300 0.215 0.000 1.263 105 D CA 0.295 54.386 54.000 0.151 0.000 0.936 105 D CB -0.034 40.831 40.800 0.108 0.000 1.053 105 D HN 0.339 nan 8.370 nan 0.000 0.507 106 N N 2.993 121.827 118.700 0.224 0.000 2.300 106 N HA -0.098 4.642 4.740 0.000 0.000 0.179 106 N C 1.198 176.891 175.510 0.305 0.000 1.016 106 N CA 0.550 53.786 53.050 0.309 0.000 0.876 106 N CB 0.219 38.776 38.487 0.117 0.000 0.979 106 N HN 0.617 nan 8.380 nan 0.000 0.432 107 E N 0.972 121.279 120.200 0.178 0.000 2.110 107 E HA -0.190 4.160 4.350 0.000 0.000 0.193 107 E C 1.755 178.455 176.600 0.167 0.000 0.988 107 E CA 0.948 57.446 56.400 0.162 0.000 0.804 107 E CB 0.008 29.769 29.700 0.102 0.000 0.745 107 E HN 0.146 nan 8.360 nan 0.000 0.458 108 K N 1.360 121.849 120.400 0.148 0.000 2.057 108 K HA -0.131 4.190 4.320 0.000 0.000 0.207 108 K C 2.004 178.675 176.600 0.118 0.000 1.049 108 K CA 0.938 57.295 56.287 0.116 0.000 0.931 108 K CB -0.462 32.097 32.500 0.098 0.000 0.714 108 K HN -0.069 nan 8.250 nan 0.000 0.440 109 V N 0.586 120.593 119.914 0.156 0.000 2.250 109 V HA -0.285 3.835 4.120 0.000 0.000 0.250 109 V C 2.312 178.463 176.094 0.095 0.000 1.060 109 V CA 2.312 64.672 62.300 0.101 0.000 1.030 109 V CB -1.291 30.604 31.823 0.120 0.000 0.643 109 V HN 0.630 nan 8.190 nan 0.000 0.445 110 G N -0.944 107.984 108.800 0.213 0.000 2.440 110 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 110 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 110 G C 1.447 176.415 174.900 0.113 0.000 1.154 110 G CA 0.966 46.180 45.100 0.190 0.000 0.767 110 G HN 0.594 nan 8.290 nan 0.000 0.552 111 E N 0.082 120.345 120.200 0.104 0.000 2.058 111 E HA -0.085 4.265 4.350 0.000 0.000 0.194 111 E C 2.607 179.240 176.600 0.054 0.000 0.997 111 E CA 0.709 57.154 56.400 0.075 0.000 0.801 111 E CB -0.239 29.504 29.700 0.071 0.000 0.746 111 E HN 0.398 nan 8.360 nan 0.000 0.450 112 L N 0.854 122.105 121.223 0.047 0.000 2.046 112 L HA -0.257 4.083 4.340 0.000 0.000 0.208 112 L C 2.620 179.501 176.870 0.018 0.000 1.077 112 L CA 1.313 56.169 54.840 0.027 0.000 0.747 112 L CB -0.394 41.674 42.059 0.015 0.000 0.896 112 L HN 0.172 nan 8.230 nan 0.000 0.432 113 Q N -0.343 119.468 119.800 0.017 0.000 1.993 113 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 113 Q C 2.462 178.480 176.000 0.030 0.000 0.984 113 Q CA 1.841 57.650 55.803 0.010 0.000 0.837 113 Q CB -0.324 28.416 28.738 0.003 0.000 0.902 113 Q HN 0.562 nan 8.270 nan 0.000 0.423 114 A N 0.989 123.838 122.820 0.048 0.000 1.933 114 A HA -0.221 4.099 4.320 0.000 0.000 0.218 114 A C 2.014 179.619 177.584 0.036 0.000 1.175 114 A CA 1.750 53.825 52.037 0.062 0.000 0.628 114 A CB -0.376 18.655 19.000 0.053 0.000 0.814 114 A HN 0.113 nan 8.150 nan 0.000 0.444 115 K N 0.391 120.805 120.400 0.024 0.000 2.057 115 K HA 0.010 4.330 4.320 0.000 0.000 0.207 115 K C 1.943 178.547 176.600 0.007 0.000 1.049 115 K CA 1.691 57.985 56.287 0.011 0.000 0.931 115 K CB -0.654 31.861 32.500 0.025 0.000 0.714 115 K HN 0.317 nan 8.250 nan 0.000 0.440 116 A N 0.485 123.312 122.820 0.011 0.000 2.019 116 A HA -0.068 4.252 4.320 0.000 0.000 0.219 116 A C 2.125 179.712 177.584 0.004 0.000 1.164 116 A CA 1.439 53.479 52.037 0.005 0.000 0.644 116 A CB -0.541 18.459 19.000 -0.000 0.000 0.805 116 A HN 0.313 nan 8.150 nan 0.000 0.449 117 L N -0.215 121.020 121.223 0.020 0.000 2.068 117 L HA -0.093 4.247 4.340 0.000 0.000 0.204 117 L C 2.650 179.560 176.870 0.066 0.000 1.076 117 L CA 1.374 56.233 54.840 0.033 0.000 0.753 117 L CB -0.904 41.187 42.059 0.053 0.000 0.910 117 L HN 0.401 nan 8.230 nan 0.000 0.439 118 V N -2.973 116.955 119.914 0.024 0.000 2.594 118 V HA -0.206 3.914 4.120 0.000 0.000 0.253 118 V C 1.812 177.858 176.094 -0.080 0.000 1.069 118 V CA 1.761 63.983 62.300 -0.129 0.000 1.082 118 V CB -0.732 30.801 31.823 -0.482 0.000 0.680 118 V HN 0.292 nan 8.190 nan 0.000 0.469 119 D N 1.413 121.796 120.400 -0.028 0.000 2.221 119 D HA -0.093 4.548 4.640 0.000 0.000 0.204 119 D C 1.819 178.124 176.300 0.007 0.000 0.982 119 D CA 2.302 56.301 54.000 -0.001 0.000 0.857 119 D CB -0.096 40.708 40.800 0.006 0.000 0.934 119 D HN 0.822 nan 8.370 nan 0.000 0.475 120 I N -3.940 116.634 120.570 0.006 0.000 4.288 120 I HA 0.151 4.321 4.170 0.000 0.000 0.331 120 I C -0.047 176.080 176.117 0.017 0.000 1.322 120 I CA -0.094 61.211 61.300 0.008 0.000 1.149 120 I CB 0.999 38.998 38.000 -0.002 0.000 1.112 120 I HN -0.328 nan 8.210 nan 0.000 0.403 121 V N 3.063 122.998 119.914 0.035 0.000 2.384 121 V HA 0.344 4.464 4.120 0.000 0.000 0.257 121 V C -1.939 174.210 176.094 0.092 0.000 0.969 121 V CA -0.747 61.599 62.300 0.076 0.000 0.910 121 V CB 0.660 32.526 31.823 0.073 0.000 1.150 121 V HN 0.006 nan 8.190 nan 0.000 0.481 122 P HA -0.013 nan 4.420 nan 0.000 0.223 122 P C 0.320 177.664 177.300 0.073 0.000 1.151 122 P CA 0.951 64.057 63.100 0.009 0.000 0.787 122 P CB 0.372 32.139 31.700 0.111 0.000 0.788 123 Q N -1.182 118.677 119.800 0.098 0.000 2.347 123 Q HA 0.669 5.009 4.340 0.000 0.000 0.271 123 Q C 0.167 176.246 176.000 0.131 0.000 1.064 123 Q CA -0.165 55.701 55.803 0.105 0.000 0.800 123 Q CB 2.486 31.276 28.738 0.086 0.000 1.304 123 Q HN 0.106 nan 8.270 nan 0.000 0.438 124 G N 1.536 110.420 108.800 0.139 0.000 2.332 124 G HA2 -0.016 3.944 3.960 0.000 0.000 0.265 124 G HA3 -0.016 3.944 3.960 0.000 0.000 0.265 124 G C -1.593 173.432 174.900 0.209 0.000 1.329 124 G CA -1.057 44.136 45.100 0.155 0.000 0.949 124 G HN 0.403 nan 8.290 nan 0.000 0.476 125 N N 0.552 119.366 118.700 0.190 0.000 2.439 125 N HA 0.535 5.275 4.740 0.000 0.000 0.249 125 N C -1.399 174.256 175.510 0.242 0.000 1.003 125 N CA -0.061 53.100 53.050 0.184 0.000 0.942 125 N CB 0.830 39.380 38.487 0.105 0.000 1.115 125 N HN 0.352 nan 8.380 nan 0.000 0.505 126 Y N 1.329 121.644 120.300 0.025 0.000 2.330 126 Y HA 0.357 4.907 4.550 0.000 0.000 0.336 126 Y C -0.173 175.758 175.900 0.051 0.000 1.036 126 Y CA -1.002 57.113 58.100 0.025 0.000 1.125 126 Y CB 0.840 39.291 38.460 -0.016 0.000 1.194 126 Y HN 0.365 nan 8.280 nan 0.000 0.469 127 F N 4.797 124.749 119.950 0.003 0.000 2.415 127 F HA 0.520 5.047 4.527 -0.000 0.000 0.348 127 F C -0.988 174.791 175.800 -0.036 0.000 1.119 127 F CA -0.862 57.126 58.000 -0.020 0.000 1.069 127 F CB 0.548 39.516 39.000 -0.053 0.000 1.124 127 F HN 0.272 nan 8.300 nan 0.000 0.472 128 L N 7.953 128.852 121.223 -0.541 0.000 2.261 128 L HA 0.377 4.717 4.340 0.000 0.000 0.289 128 L C -0.184 176.413 176.870 -0.455 0.000 1.059 128 L CA -0.280 54.330 54.840 -0.382 0.000 0.816 128 L CB 1.067 42.900 42.059 -0.376 0.000 1.191 128 L HN 0.684 nan 8.230 nan 0.000 0.431 129 M N 3.834 123.361 119.600 -0.122 0.000 2.131 129 M HA 0.424 4.904 4.480 0.000 0.000 0.345 129 M C 0.346 176.518 176.300 -0.213 0.000 1.060 129 M CA -0.358 54.920 55.300 -0.036 0.000 1.011 129 M CB 0.756 33.466 32.600 0.184 0.000 1.328 129 M HN 0.600 nan 8.290 nan 0.000 0.396 130 G N 2.162 110.632 108.800 -0.550 0.000 2.651 130 G HA2 0.520 4.480 3.960 0.000 0.000 0.260 130 G HA3 0.520 4.480 3.960 0.000 0.000 0.260 130 G C 0.183 174.907 174.900 -0.294 0.000 1.216 130 G CA -0.291 44.416 45.100 -0.655 0.000 0.913 130 G HN 0.794 nan 8.290 nan 0.000 0.535 131 G N -1.248 107.395 108.800 -0.262 0.000 2.574 131 G HA2 0.393 4.353 3.960 0.000 0.000 0.248 131 G HA3 0.393 4.353 3.960 0.000 0.000 0.248 131 G C 0.509 175.023 174.900 -0.643 0.000 1.422 131 G CA 0.336 44.715 45.100 -1.203 0.000 1.051 131 G HN 0.930 nan 8.290 nan 0.000 0.560 132 S N 0.906 115.923 115.700 -1.138 0.000 2.575 132 S HA 0.104 4.574 4.470 0.000 0.000 0.295 132 S C -0.907 173.586 174.600 -0.179 0.000 1.267 132 S CA -0.605 57.346 58.200 -0.414 0.000 1.074 132 S CB 0.816 63.881 63.200 -0.225 0.000 0.829 132 S HN 0.311 nan 8.310 nan 0.000 0.497 133 P HA 0.017 nan 4.420 nan 0.000 0.242 133 P C 0.786 177.909 177.300 -0.295 0.000 1.197 133 P CA 0.529 63.428 63.100 -0.335 0.000 0.765 133 P CB -0.273 31.244 31.700 -0.305 0.000 0.936 134 V N -4.468 115.304 119.914 -0.236 0.000 3.380 134 V HA 0.329 4.449 4.120 0.000 0.000 0.307 134 V C 0.187 176.160 176.094 -0.201 0.000 1.434 134 V CA -0.313 61.835 62.300 -0.254 0.000 1.075 134 V CB -0.426 31.193 31.823 -0.341 0.000 0.954 134 V HN -0.145 nan 8.190 nan 0.000 0.444 135 D N 1.387 121.732 120.400 -0.092 0.000 2.396 135 D HA 0.216 4.856 4.640 0.000 0.000 0.225 135 D C 1.073 177.386 176.300 0.021 0.000 1.121 135 D CA -0.059 53.979 54.000 0.063 0.000 0.853 135 D CB 1.310 42.326 40.800 0.361 0.000 1.043 135 D HN 0.165 nan 8.370 nan 0.000 0.500 136 N N 3.659 122.345 118.700 -0.023 0.000 2.132 136 N HA -0.236 4.504 4.740 0.000 0.000 0.191 136 N C 1.036 176.498 175.510 -0.080 0.000 1.015 136 N CA 1.341 54.352 53.050 -0.065 0.000 0.864 136 N CB 0.083 38.521 38.487 -0.081 0.000 1.006 136 N HN 0.333 nan 8.380 nan 0.000 0.430 137 N N -0.057 118.608 118.700 -0.059 0.000 2.223 137 N HA -0.072 4.668 4.740 0.000 0.000 0.185 137 N C 1.462 176.624 175.510 -0.580 0.000 1.016 137 N CA 1.156 53.988 53.050 -0.364 0.000 0.863 137 N CB -0.616 37.724 38.487 -0.245 0.000 0.983 137 N HN 0.401 nan 8.380 nan 0.000 0.429 138 A N 1.549 124.395 122.820 0.044 0.000 1.902 138 A HA -0.138 4.182 4.320 0.000 0.000 0.217 138 A C 2.046 179.824 177.584 0.324 0.000 1.181 138 A CA 1.253 53.505 52.037 0.359 0.000 0.623 138 A CB -0.192 19.034 19.000 0.376 0.000 0.818 138 A HN 0.105 nan 8.150 nan 0.000 0.443 139 K N 0.043 120.505 120.400 0.103 0.000 2.097 139 K HA -0.031 4.289 4.320 0.000 0.000 0.206 139 K C 1.880 178.527 176.600 0.078 0.000 1.049 139 K CA 1.101 57.448 56.287 0.099 0.000 0.933 139 K CB -0.764 31.711 32.500 -0.042 0.000 0.717 139 K HN 0.556 nan 8.250 nan 0.000 0.442 140 L N -0.119 121.067 121.223 -0.062 0.000 2.027 140 L HA -0.131 4.209 4.340 0.000 0.000 0.206 140 L C 2.437 179.343 176.870 0.060 0.000 1.074 140 L CA 1.057 55.861 54.840 -0.060 0.000 0.745 140 L CB -0.607 41.363 42.059 -0.148 0.000 0.898 140 L HN -0.048 nan 8.230 nan 0.000 0.433 141 F N 0.298 120.364 119.950 0.194 0.000 2.095 141 F HA -0.243 4.284 4.527 0.000 0.000 0.298 141 F C 2.783 178.668 175.800 0.140 0.000 1.104 141 F CA 1.333 59.437 58.000 0.172 0.000 1.232 141 F CB -1.002 38.132 39.000 0.223 0.000 0.987 141 F HN -0.003 nan 8.300 nan 0.000 0.475 142 R N 1.109 121.806 120.500 0.329 0.000 2.091 142 R HA -0.106 4.235 4.340 0.000 0.000 0.238 142 R C 2.149 178.546 176.300 0.162 0.000 1.136 142 R CA 1.637 57.866 56.100 0.215 0.000 0.959 142 R CB -1.171 29.312 30.300 0.305 0.000 0.856 142 R HN 0.223 nan 8.270 nan 0.000 0.437 143 A N -0.641 122.272 122.820 0.155 0.000 1.933 143 A HA -0.013 4.307 4.320 0.000 0.000 0.218 143 A C 2.372 180.017 177.584 0.102 0.000 1.175 143 A CA 1.680 53.782 52.037 0.108 0.000 0.628 143 A CB -1.262 17.788 19.000 0.082 0.000 0.814 143 A HN 0.526 nan 8.150 nan 0.000 0.444 144 G N -0.964 107.913 108.800 0.129 0.000 2.394 144 G HA2 -0.166 3.794 3.960 0.000 0.000 0.215 144 G HA3 -0.166 3.794 3.960 0.000 0.000 0.215 144 G C 1.576 176.538 174.900 0.103 0.000 1.165 144 G CA 0.904 46.076 45.100 0.119 0.000 0.784 144 G HN 0.624 nan 8.290 nan 0.000 0.535 145 Q N -0.559 119.310 119.800 0.115 0.000 2.061 145 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 145 Q C 2.595 178.631 176.000 0.060 0.000 0.984 145 Q CA 1.347 57.200 55.803 0.085 0.000 0.846 145 Q CB -0.213 28.575 28.738 0.084 0.000 0.902 145 Q HN 0.301 nan 8.270 nan 0.000 0.421 146 M N 0.317 119.953 119.600 0.061 0.000 2.394 146 M HA -0.071 4.409 4.480 0.000 0.000 0.264 146 M C 1.798 178.126 176.300 0.046 0.000 1.073 146 M CA 1.199 56.526 55.300 0.044 0.000 1.111 146 M CB -0.561 32.067 32.600 0.046 0.000 1.401 146 M HN 0.114 nan 8.290 nan 0.000 0.448 147 K N 0.051 120.484 120.400 0.055 0.000 2.057 147 K HA -0.098 4.223 4.320 0.000 0.000 0.207 147 K C 1.884 178.520 176.600 0.061 0.000 1.049 147 K CA 1.158 57.476 56.287 0.053 0.000 0.931 147 K CB 0.149 32.682 32.500 0.055 0.000 0.714 147 K HN 0.140 nan 8.250 nan 0.000 0.440 148 V N 1.372 121.325 119.914 0.066 0.000 2.453 148 V HA -0.190 3.930 4.120 0.000 0.000 0.247 148 V C 2.105 178.267 176.094 0.112 0.000 1.048 148 V CA 1.349 63.698 62.300 0.082 0.000 1.049 148 V CB -0.191 31.665 31.823 0.056 0.000 0.672 148 V HN 0.278 nan 8.190 nan 0.000 0.457 149 L N -0.444 120.814 121.223 0.058 0.000 2.270 149 L HA -0.024 4.316 4.340 0.000 0.000 0.210 149 L C 2.441 179.361 176.870 0.085 0.000 1.104 149 L CA 0.900 55.759 54.840 0.030 0.000 0.804 149 L CB -0.544 41.469 42.059 -0.076 0.000 0.937 149 L HN 0.269 nan 8.230 nan 0.000 0.450 150 K N 0.960 121.395 120.400 0.058 0.000 2.059 150 K HA -0.197 4.124 4.320 0.000 0.000 0.212 150 K C -0.547 176.064 176.600 0.018 0.000 1.050 150 K CA 1.854 58.160 56.287 0.031 0.000 0.927 150 K CB -0.777 31.735 32.500 0.021 0.000 0.714 150 K HN 0.190 nan 8.250 nan 0.000 0.447 151 P HA -0.155 nan 4.420 nan 0.000 0.217 151 P C 0.861 178.060 177.300 -0.169 0.000 1.150 151 P CA 1.434 64.469 63.100 -0.108 0.000 0.832 151 P CB -0.150 31.433 31.700 -0.194 0.000 0.787 152 Y N -0.473 119.781 120.300 -0.076 0.000 2.314 152 Y HA -0.111 4.439 4.550 0.000 0.000 0.293 152 Y C 2.543 178.383 175.900 -0.099 0.000 1.129 152 Y CA 0.752 58.794 58.100 -0.098 0.000 1.201 152 Y CB -1.180 37.188 38.460 -0.154 0.000 0.999 152 Y HN -0.260 nan 8.280 nan 0.000 0.541 153 V N -0.225 119.717 119.914 0.046 0.000 2.379 153 V HA -0.224 3.896 4.120 0.000 0.000 0.245 153 V C 1.631 177.719 176.094 -0.009 0.000 1.044 153 V CA 1.879 64.178 62.300 -0.001 0.000 1.036 153 V CB -0.461 31.353 31.823 -0.015 0.000 0.664 153 V HN 0.318 nan 8.190 nan 0.000 0.453 154 D N 0.706 121.095 120.400 -0.019 0.000 2.144 154 D HA -0.116 4.524 4.640 0.000 0.000 0.199 154 D C 2.348 178.627 176.300 -0.033 0.000 0.984 154 D CA 1.792 55.776 54.000 -0.027 0.000 0.834 154 D CB -0.218 40.561 40.800 -0.034 0.000 0.955 154 D HN 0.602 nan 8.370 nan 0.000 0.465 155 S N -1.191 114.479 115.700 -0.049 0.000 2.562 155 S HA 0.233 4.703 4.470 0.000 0.000 0.221 155 S C 1.770 176.356 174.600 -0.024 0.000 0.975 155 S CA 0.748 58.918 58.200 -0.050 0.000 0.918 155 S CB 0.401 63.547 63.200 -0.090 0.000 0.772 155 S HN 0.311 nan 8.310 nan 0.000 0.531 156 G N 1.721 110.515 108.800 -0.010 0.000 2.176 156 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 156 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 156 G C 0.905 175.816 174.900 0.019 0.000 0.979 156 G CA 0.415 45.518 45.100 0.004 0.000 0.641 156 G HN 0.481 nan 8.290 nan 0.000 0.530 157 K N -0.396 120.023 120.400 0.033 0.000 2.155 157 K HA 0.185 4.505 4.320 0.000 0.000 0.203 157 K C 1.151 177.788 176.600 0.062 0.000 1.052 157 K CA 0.730 57.057 56.287 0.068 0.000 0.948 157 K CB 0.425 33.002 32.500 0.129 0.000 0.728 157 K HN 0.509 nan 8.250 nan 0.000 0.448 158 I N 1.832 122.419 120.570 0.029 0.000 2.378 158 I HA 0.130 4.300 4.170 0.000 0.000 0.291 158 I C -0.030 176.077 176.117 -0.017 0.000 0.992 158 I CA -0.703 60.567 61.300 -0.050 0.000 1.154 158 I CB 1.607 39.426 38.000 -0.303 0.000 1.315 158 I HN -0.193 nan 8.210 nan 0.000 0.448 159 K N 5.862 126.282 120.400 0.033 0.000 2.213 159 K HA 0.400 4.720 4.320 0.000 0.000 0.270 159 K C -0.998 175.638 176.600 0.060 0.000 1.002 159 K CA -0.600 55.710 56.287 0.039 0.000 0.868 159 K CB 1.893 34.423 32.500 0.050 0.000 1.093 159 K HN 0.289 nan 8.250 nan 0.000 0.454 160 V N 5.798 125.727 119.914 0.025 0.000 2.387 160 V HA 0.006 4.126 4.120 0.000 0.000 0.260 160 V C 1.390 177.490 176.094 0.009 0.000 1.054 160 V CA -0.155 62.153 62.300 0.013 0.000 0.967 160 V CB 0.629 32.431 31.823 -0.035 0.000 1.036 160 V HN 0.617 nan 8.190 nan 0.000 0.481 161 V N 2.221 122.161 119.914 0.044 0.000 3.608 161 V HA 0.642 4.762 4.120 0.000 0.000 0.269 161 V C 0.797 176.925 176.094 0.057 0.000 1.245 161 V CA 0.818 63.157 62.300 0.066 0.000 1.138 161 V CB -0.187 31.702 31.823 0.111 0.000 0.841 161 V HN 0.830 nan 8.190 nan 0.000 0.451 162 G N 0.514 109.256 108.800 -0.097 0.000 2.579 162 G HA2 0.549 4.509 3.960 0.000 0.000 0.292 162 G HA3 0.549 4.509 3.960 0.000 0.000 0.292 162 G C -2.482 171.874 174.900 -0.906 0.000 1.484 162 G CA 0.074 44.984 45.100 -0.315 0.000 0.813 162 G HN 0.490 nan 8.290 nan 0.000 0.515 163 D N -0.205 119.780 120.400 -0.693 0.000 2.927 163 D HA 0.533 5.173 4.640 0.000 0.000 0.219 163 D C -1.151 174.902 176.300 -0.411 0.000 1.248 163 D CA -0.532 53.005 54.000 -0.772 0.000 0.861 163 D CB 2.096 42.568 40.800 -0.547 0.000 1.677 163 D HN 0.303 nan 8.370 nan 0.000 0.511 164 Q N 1.150 120.716 119.800 -0.390 0.000 2.416 164 Q HA 0.350 4.690 4.340 0.000 0.000 0.281 164 Q C -1.353 174.475 176.000 -0.287 0.000 1.067 164 Q CA -0.517 55.221 55.803 -0.109 0.000 0.809 164 Q CB 2.337 31.167 28.738 0.153 0.000 1.418 164 Q HN 0.548 nan 8.270 nan 0.000 0.411 165 W N 0.719 122.005 121.300 -0.022 0.000 2.433 165 W HA 0.493 5.153 4.660 0.000 0.000 0.315 165 W C -0.027 176.446 176.519 -0.077 0.000 1.087 165 W CA -0.600 56.698 57.345 -0.078 0.000 1.205 165 W CB 1.138 30.539 29.460 -0.099 0.000 1.288 165 W HN 0.158 nan 8.180 nan 0.000 0.504 166 V N 3.334 123.267 119.914 0.032 0.000 2.372 166 V HA -0.025 4.095 4.120 0.000 0.000 0.261 166 V C 0.112 176.200 176.094 -0.009 0.000 1.055 166 V CA -0.611 61.696 62.300 0.011 0.000 0.930 166 V CB 0.073 31.899 31.823 0.005 0.000 1.031 166 V HN 0.465 nan 8.190 nan 0.000 0.479 167 D N 4.431 124.866 120.400 0.057 0.000 2.531 167 D HA 0.322 4.962 4.640 0.000 0.000 0.239 167 D C 1.302 177.672 176.300 0.117 0.000 1.144 167 D CA 1.897 55.944 54.000 0.077 0.000 0.869 167 D CB 0.508 41.364 40.800 0.093 0.000 1.160 167 D HN 0.937 nan 8.370 nan 0.000 0.484 168 G N 3.160 112.064 108.800 0.174 0.000 2.168 168 G HA2 -0.340 3.620 3.960 0.000 0.000 0.263 168 G HA3 -0.340 3.620 3.960 0.000 0.000 0.263 168 G C 0.611 175.759 174.900 0.414 0.000 0.977 168 G CA 0.238 45.520 45.100 0.304 0.000 0.659 168 G HN 0.817 nan 8.290 nan 0.000 0.533 169 W N -1.579 119.851 121.300 0.217 0.000 4.973 169 W HA -0.185 4.475 4.660 0.000 0.000 0.350 169 W C 0.953 177.559 176.519 0.145 0.000 1.280 169 W CA 0.447 57.907 57.345 0.191 0.000 0.854 169 W CB -1.647 27.947 29.460 0.223 0.000 2.367 169 W HN 0.430 nan 8.180 nan 0.000 1.511 170 L N 1.204 122.596 121.223 0.282 0.000 2.305 170 L HA 0.113 4.453 4.340 0.000 0.000 0.281 170 L C -0.601 176.359 176.870 0.150 0.000 1.085 170 L CA -1.835 53.125 54.840 0.200 0.000 0.813 170 L CB 0.888 43.037 42.059 0.150 0.000 1.157 170 L HN -0.371 nan 8.230 nan 0.000 0.436 171 P HA -0.235 nan 4.420 nan 0.000 0.216 171 P C 1.202 178.539 177.300 0.060 0.000 1.157 171 P CA 1.038 64.188 63.100 0.083 0.000 0.880 171 P CB 0.379 32.117 31.700 0.064 0.000 0.791 172 E N -0.626 119.609 120.200 0.059 0.000 2.077 172 E HA -0.180 4.170 4.350 0.000 0.000 0.193 172 E C 1.800 178.424 176.600 0.040 0.000 0.989 172 E CA 1.398 57.823 56.400 0.042 0.000 0.800 172 E CB -0.863 28.862 29.700 0.041 0.000 0.746 172 E HN 0.089 nan 8.360 nan 0.000 0.452 173 N N 0.288 119.022 118.700 0.057 0.000 2.120 173 N HA -0.135 4.605 4.740 0.000 0.000 0.188 173 N C 1.595 177.131 175.510 0.042 0.000 1.024 173 N CA 1.507 54.590 53.050 0.055 0.000 0.852 173 N CB -0.640 37.891 38.487 0.073 0.000 1.003 173 N HN 0.302 nan 8.380 nan 0.000 0.424 174 A N 1.699 124.547 122.820 0.047 0.000 1.902 174 A HA -0.082 4.238 4.320 0.000 0.000 0.217 174 A C 2.310 179.885 177.584 -0.015 0.000 1.181 174 A CA 0.835 52.888 52.037 0.026 0.000 0.623 174 A CB -0.825 18.203 19.000 0.047 0.000 0.818 174 A HN 0.270 nan 8.150 nan 0.000 0.443 175 L N -0.814 120.405 121.223 -0.007 0.000 1.990 175 L HA -0.249 4.091 4.340 0.000 0.000 0.213 175 L C 2.491 179.339 176.870 -0.037 0.000 1.072 175 L CA 2.006 56.831 54.840 -0.025 0.000 0.755 175 L CB -0.340 41.714 42.059 -0.010 0.000 0.889 175 L HN 0.301 nan 8.230 nan 0.000 0.432 176 K N 0.068 120.458 120.400 -0.017 0.000 2.026 176 K HA -0.143 4.177 4.320 0.000 0.000 0.208 176 K C 1.962 178.543 176.600 -0.033 0.000 1.048 176 K CA 1.437 57.715 56.287 -0.016 0.000 0.929 176 K CB -0.599 31.905 32.500 0.006 0.000 0.713 176 K HN 0.372 nan 8.250 nan 0.000 0.439 177 I N 0.566 121.118 120.570 -0.030 0.000 2.163 177 I HA -0.309 3.861 4.170 0.000 0.000 0.243 177 I C 2.534 178.541 176.117 -0.183 0.000 1.085 177 I CA 1.196 62.468 61.300 -0.047 0.000 1.347 177 I CB -0.194 37.815 38.000 0.014 0.000 1.044 177 I HN 0.072 nan 8.210 nan 0.000 0.408 178 M N 0.627 120.091 119.600 -0.226 0.000 2.099 178 M HA -0.178 4.302 4.480 0.000 0.000 0.262 178 M C 2.053 178.222 176.300 -0.218 0.000 1.067 178 M CA 1.800 56.904 55.300 -0.327 0.000 1.124 178 M CB -0.410 32.036 32.600 -0.257 0.000 1.353 178 M HN 0.076 nan 8.290 nan 0.000 0.410 179 E N -0.258 119.863 120.200 -0.131 0.000 2.065 179 E HA -0.260 4.090 4.350 0.000 0.000 0.201 179 E C 1.849 178.398 176.600 -0.084 0.000 1.016 179 E CA 1.674 58.020 56.400 -0.089 0.000 0.818 179 E CB -0.296 29.371 29.700 -0.056 0.000 0.749 179 E HN 0.591 nan 8.360 nan 0.000 0.453 180 N N -0.097 118.557 118.700 -0.077 0.000 2.171 180 N HA -0.096 4.645 4.740 0.000 0.000 0.184 180 N C 1.831 177.308 175.510 -0.054 0.000 1.021 180 N CA 0.956 53.978 53.050 -0.047 0.000 0.854 180 N CB -0.116 38.360 38.487 -0.018 0.000 0.994 180 N HN 0.096 nan 8.380 nan 0.000 0.426 181 A N 1.891 124.642 122.820 -0.117 0.000 1.892 181 A HA -0.124 4.196 4.320 0.000 0.000 0.218 181 A C 2.384 179.911 177.584 -0.094 0.000 1.188 181 A CA 1.105 53.066 52.037 -0.126 0.000 0.631 181 A CB -0.850 17.861 19.000 -0.481 0.000 0.822 181 A HN 0.180 nan 8.150 nan 0.000 0.447 182 L N -0.926 120.219 121.223 -0.129 0.000 2.017 182 L HA -0.178 4.162 4.340 0.000 0.000 0.208 182 L C 2.867 179.711 176.870 -0.043 0.000 1.073 182 L CA 1.854 56.642 54.840 -0.085 0.000 0.745 182 L CB -0.909 41.093 42.059 -0.095 0.000 0.894 182 L HN 0.371 nan 8.230 nan 0.000 0.432 183 T N -0.098 114.433 114.554 -0.038 0.000 2.684 183 T HA -0.218 4.132 4.350 0.000 0.000 0.267 183 T C 1.914 176.611 174.700 -0.005 0.000 1.036 183 T CA 1.432 63.520 62.100 -0.019 0.000 1.148 183 T CB -0.331 68.526 68.868 -0.017 0.000 0.863 183 T HN 0.456 nan 8.240 nan 0.000 0.436 184 A N 1.317 124.138 122.820 0.002 0.000 2.125 184 A HA -0.064 4.256 4.320 0.000 0.000 0.219 184 A C 1.768 179.367 177.584 0.025 0.000 1.156 184 A CA 1.450 53.498 52.037 0.019 0.000 0.671 184 A CB -0.469 18.553 19.000 0.036 0.000 0.794 184 A HN 0.575 nan 8.150 nan 0.000 0.459 185 N N -1.468 117.244 118.700 0.019 0.000 2.200 185 N HA 0.133 4.873 4.740 0.000 0.000 0.224 185 N C -0.246 175.272 175.510 0.014 0.000 1.179 185 N CA -0.032 53.034 53.050 0.027 0.000 0.877 185 N CB 0.359 38.872 38.487 0.042 0.000 1.072 185 N HN 0.378 nan 8.380 nan 0.000 0.519 186 N N 1.371 120.074 118.700 0.005 0.000 2.735 186 N HA -0.222 4.518 4.740 0.000 0.000 0.248 186 N C -0.837 174.670 175.510 -0.004 0.000 1.083 186 N CA 0.551 53.601 53.050 0.000 0.000 0.703 186 N CB -0.960 37.530 38.487 0.005 0.000 1.005 186 N HN 0.237 nan 8.380 nan 0.000 0.550 187 N N -2.234 116.459 118.700 -0.012 0.000 2.778 187 N HA -0.202 4.538 4.740 0.000 0.000 0.249 187 N C -1.010 174.493 175.510 -0.012 0.000 1.069 187 N CA 1.064 54.103 53.050 -0.020 0.000 0.831 187 N CB -0.555 37.919 38.487 -0.021 0.000 1.142 187 N HN 0.478 nan 8.380 nan 0.000 0.573 188 K N 0.761 121.161 120.400 0.001 0.000 2.502 188 K HA 0.320 4.640 4.320 0.000 0.000 0.244 188 K C 0.237 176.849 176.600 0.020 0.000 1.249 188 K CA 0.143 56.436 56.287 0.011 0.000 1.193 188 K CB 0.041 32.553 32.500 0.020 0.000 1.674 188 K HN 0.364 nan 8.250 nan 0.000 0.302 189 I N 0.591 121.162 120.570 0.002 0.000 2.499 189 I HA 0.149 4.319 4.170 0.000 0.000 0.288 189 I C 0.446 176.544 176.117 -0.033 0.000 1.048 189 I CA -0.445 60.856 61.300 0.002 0.000 1.062 189 I CB 2.116 40.110 38.000 -0.010 0.000 1.238 189 I HN 0.158 nan 8.210 nan 0.000 0.426 190 D N 4.426 124.797 120.400 -0.049 0.000 2.388 190 D HA 0.283 4.923 4.640 0.000 0.000 0.208 190 D C 0.337 176.513 176.300 -0.207 0.000 1.035 190 D CA 0.502 54.451 54.000 -0.085 0.000 0.875 190 D CB 1.336 42.122 40.800 -0.023 0.000 0.984 190 D HN 0.533 nan 8.370 nan 0.000 0.508 191 A N 0.443 123.052 122.820 -0.351 0.000 2.547 191 A HA 0.549 4.869 4.320 0.000 0.000 0.297 191 A C -1.338 176.016 177.584 -0.384 0.000 1.056 191 A CA -0.522 51.197 52.037 -0.530 0.000 0.688 191 A CB 1.909 20.215 19.000 -1.156 0.000 1.282 191 A HN -0.106 nan 8.150 nan 0.000 0.400 192 V N 2.239 122.016 119.914 -0.228 0.000 2.407 192 V HA 0.322 4.442 4.120 0.000 0.000 0.291 192 V C -0.183 175.881 176.094 -0.050 0.000 1.018 192 V CA -0.500 61.762 62.300 -0.064 0.000 0.842 192 V CB 1.663 33.467 31.823 -0.031 0.000 0.996 192 V HN 0.708 nan 8.190 nan 0.000 0.426 193 V N 5.051 124.971 119.914 0.010 0.000 2.153 193 V HA 0.427 4.547 4.120 0.000 0.000 0.250 193 V C 0.908 177.019 176.094 0.029 0.000 1.334 193 V CA -0.196 62.119 62.300 0.026 0.000 1.249 193 V CB 0.121 31.982 31.823 0.063 0.000 1.371 193 V HN 0.887 nan 8.190 nan 0.000 0.498 194 A N 2.910 125.747 122.820 0.029 0.000 2.316 194 A HA 0.590 4.910 4.320 0.000 0.000 0.284 194 A C 1.129 178.749 177.584 0.059 0.000 1.115 194 A CA -0.248 51.819 52.037 0.050 0.000 0.812 194 A CB 0.800 19.828 19.000 0.046 0.000 1.064 194 A HN 0.583 nan 8.150 nan 0.000 0.489 195 S N 0.598 116.379 115.700 0.136 0.000 2.517 195 S HA 0.063 4.533 4.470 0.000 0.000 0.214 195 S C 0.506 175.186 174.600 0.134 0.000 0.991 195 S CA 0.315 58.619 58.200 0.174 0.000 0.906 195 S CB -0.288 63.129 63.200 0.362 0.000 0.789 195 S HN 0.943 nan 8.310 nan 0.000 0.513 196 N N -0.046 118.769 118.700 0.192 0.000 2.825 196 N HA 0.244 4.984 4.740 0.000 0.000 0.253 196 N C -0.766 174.754 175.510 0.017 0.000 1.426 196 N CA -0.503 52.546 53.050 -0.001 0.000 0.851 196 N CB 0.334 38.717 38.487 -0.174 0.000 1.470 196 N HN -0.353 nan 8.380 nan 0.000 0.517 197 D N 0.349 120.723 120.400 -0.044 0.000 2.117 197 D HA -0.011 4.629 4.640 0.000 0.000 0.197 197 D C 1.714 178.021 176.300 0.011 0.000 0.987 197 D CA 2.216 56.202 54.000 -0.022 0.000 0.829 197 D CB -0.434 40.343 40.800 -0.039 0.000 0.961 197 D HN 0.688 nan 8.370 nan 0.000 0.460 198 A N 0.373 123.209 122.820 0.027 0.000 1.877 198 A HA -0.181 4.139 4.320 0.000 0.000 0.216 198 A C 2.365 180.007 177.584 0.095 0.000 1.186 198 A CA 2.762 54.836 52.037 0.061 0.000 0.620 198 A CB -1.103 17.948 19.000 0.085 0.000 0.822 198 A HN 0.404 nan 8.150 nan 0.000 0.443 199 T N -2.248 112.397 114.554 0.152 0.000 2.857 199 T HA 0.139 4.489 4.350 0.000 0.000 0.266 199 T C 1.986 176.730 174.700 0.073 0.000 1.048 199 T CA 1.530 63.715 62.100 0.141 0.000 1.139 199 T CB -0.646 68.348 68.868 0.210 0.000 0.874 199 T HN 0.595 nan 8.240 nan 0.000 0.455 200 A N 2.105 124.960 122.820 0.058 0.000 1.892 200 A HA 0.116 4.436 4.320 0.000 0.000 0.218 200 A C 2.749 180.334 177.584 0.001 0.000 1.188 200 A CA 2.024 54.072 52.037 0.018 0.000 0.631 200 A CB -1.754 17.248 19.000 0.004 0.000 0.822 200 A HN 0.638 nan 8.150 nan 0.000 0.447 201 G N -0.833 107.971 108.800 0.007 0.000 2.440 201 G HA2 -0.015 3.945 3.960 0.000 0.000 0.218 201 G HA3 -0.015 3.945 3.960 0.000 0.000 0.218 201 G C 1.540 176.437 174.900 -0.005 0.000 1.154 201 G CA 1.354 46.452 45.100 -0.004 0.000 0.767 201 G HN 0.769 nan 8.290 nan 0.000 0.552 202 G N 1.061 109.865 108.800 0.007 0.000 2.418 202 G HA2 0.047 4.007 3.960 0.000 0.000 0.217 202 G HA3 0.047 4.007 3.960 0.000 0.000 0.217 202 G C 2.073 176.957 174.900 -0.026 0.000 1.158 202 G CA 1.537 46.636 45.100 -0.001 0.000 0.771 202 G HN 0.655 nan 8.290 nan 0.000 0.545 203 A N 0.745 123.546 122.820 -0.033 0.000 1.908 203 A HA 0.018 4.338 4.320 0.000 0.000 0.218 203 A C 2.400 179.944 177.584 -0.067 0.000 1.181 203 A CA 1.370 53.366 52.037 -0.069 0.000 0.627 203 A CB -0.362 18.597 19.000 -0.067 0.000 0.818 203 A HN 0.389 nan 8.150 nan 0.000 0.445 204 I N -0.832 119.710 120.570 -0.047 0.000 2.315 204 I HA -0.270 3.900 4.170 0.000 0.000 0.248 204 I C 2.757 178.848 176.117 -0.043 0.000 1.117 204 I CA 1.583 62.855 61.300 -0.046 0.000 1.404 204 I CB -0.312 37.666 38.000 -0.038 0.000 1.071 204 I HN 0.524 nan 8.210 nan 0.000 0.419 205 Q N 1.174 120.952 119.800 -0.037 0.000 2.050 205 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 205 Q C 2.353 178.329 176.000 -0.041 0.000 0.980 205 Q CA 2.046 57.829 55.803 -0.033 0.000 0.840 205 Q CB -0.109 28.615 28.738 -0.025 0.000 0.898 205 Q HN 0.545 nan 8.270 nan 0.000 0.424 206 A N 0.564 123.353 122.820 -0.052 0.000 1.933 206 A HA -0.160 4.160 4.320 0.000 0.000 0.218 206 A C 2.033 179.578 177.584 -0.065 0.000 1.175 206 A CA 1.201 53.200 52.037 -0.062 0.000 0.628 206 A CB -0.660 18.288 19.000 -0.086 0.000 0.814 206 A HN 0.448 nan 8.150 nan 0.000 0.444 207 L N -0.858 120.324 121.223 -0.068 0.000 2.046 207 L HA -0.157 4.183 4.340 0.000 0.000 0.208 207 L C 2.917 179.758 176.870 -0.049 0.000 1.077 207 L CA 1.533 56.334 54.840 -0.064 0.000 0.747 207 L CB -0.447 41.572 42.059 -0.067 0.000 0.896 207 L HN 0.482 nan 8.230 nan 0.000 0.432 208 S N -0.272 115.402 115.700 -0.043 0.000 2.382 208 S HA -0.201 4.269 4.470 0.000 0.000 0.228 208 S C 2.130 176.711 174.600 -0.031 0.000 1.027 208 S CA 1.217 59.396 58.200 -0.035 0.000 0.991 208 S CB -0.142 63.038 63.200 -0.032 0.000 0.823 208 S HN 0.434 nan 8.310 nan 0.000 0.469 209 A N 0.603 123.404 122.820 -0.033 0.000 2.019 209 A HA -0.057 4.263 4.320 0.000 0.000 0.219 209 A C 2.030 179.597 177.584 -0.029 0.000 1.164 209 A CA 1.323 53.342 52.037 -0.029 0.000 0.644 209 A CB -0.380 18.602 19.000 -0.030 0.000 0.805 209 A HN 0.573 nan 8.150 nan 0.000 0.449 210 Q N -1.450 118.329 119.800 -0.034 0.000 2.319 210 Q HA 0.211 4.551 4.340 0.000 0.000 0.202 210 Q C 1.056 177.040 176.000 -0.028 0.000 0.896 210 Q CA 0.629 56.414 55.803 -0.031 0.000 0.942 210 Q CB 0.030 28.746 28.738 -0.037 0.000 1.083 210 Q HN 0.943 nan 8.270 nan 0.000 0.510 211 G N 1.244 110.027 108.800 -0.028 0.000 2.176 211 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 211 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 211 G C 0.531 175.414 174.900 -0.027 0.000 1.024 211 G CA 0.490 45.575 45.100 -0.025 0.000 0.755 211 G HN 0.420 nan 8.290 nan 0.000 0.507 212 L N 0.706 121.909 121.223 -0.033 0.000 2.664 212 L HA 0.242 4.582 4.340 0.000 0.000 0.233 212 L C 1.752 178.597 176.870 -0.040 0.000 1.113 212 L CA 0.656 55.474 54.840 -0.037 0.000 0.896 212 L CB 0.331 42.364 42.059 -0.043 0.000 1.163 212 L HN 0.479 nan 8.230 nan 0.000 0.497 213 S N -0.054 115.623 115.700 -0.039 0.000 2.510 213 S HA 0.453 4.923 4.470 0.000 0.000 0.279 213 S C 1.109 175.688 174.600 -0.035 0.000 1.284 213 S CA 0.329 58.505 58.200 -0.040 0.000 1.059 213 S CB 1.253 64.430 63.200 -0.038 0.000 0.901 213 S HN 0.488 nan 8.310 nan 0.000 0.491 214 G N 3.654 112.432 108.800 -0.037 0.000 2.213 214 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 214 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 214 G C 0.660 175.541 174.900 -0.032 0.000 0.992 214 G CA 0.250 45.331 45.100 -0.032 0.000 0.632 214 G HN 0.667 nan 8.290 nan 0.000 0.511 215 K N -0.520 119.859 120.400 -0.036 0.000 2.391 215 K HA 0.418 4.738 4.320 0.000 0.000 0.197 215 K C 0.367 176.939 176.600 -0.046 0.000 1.087 215 K CA 0.344 56.610 56.287 -0.035 0.000 1.012 215 K CB 1.654 34.137 32.500 -0.029 0.000 0.925 215 K HN 0.230 nan 8.250 nan 0.000 0.547 216 V N 2.244 122.124 119.914 -0.057 0.000 2.398 216 V HA 0.357 4.477 4.120 0.000 0.000 0.286 216 V C -0.085 175.956 176.094 -0.088 0.000 1.026 216 V CA -1.020 61.233 62.300 -0.078 0.000 0.868 216 V CB 1.215 32.988 31.823 -0.082 0.000 0.982 216 V HN 0.183 nan 8.190 nan 0.000 0.443 217 A N 6.064 128.816 122.820 -0.114 0.000 2.425 217 A HA 0.749 5.069 4.320 0.000 0.000 0.249 217 A C -0.450 177.057 177.584 -0.127 0.000 1.084 217 A CA -0.024 51.946 52.037 -0.112 0.000 0.781 217 A CB 0.235 19.162 19.000 -0.122 0.000 1.019 217 A HN 0.945 nan 8.150 nan 0.000 0.490 218 I N 1.562 122.079 120.570 -0.089 0.000 2.680 218 I HA 0.412 4.582 4.170 0.000 0.000 0.291 218 I C 0.102 176.189 176.117 -0.050 0.000 1.244 218 I CA -0.266 60.989 61.300 -0.074 0.000 1.042 218 I CB 2.074 40.036 38.000 -0.063 0.000 1.277 218 I HN 0.815 nan 8.210 nan 0.000 0.423 219 S N 4.934 120.611 115.700 -0.039 0.000 2.713 219 S HA 1.007 5.477 4.470 0.000 0.000 0.277 219 S C -0.036 174.547 174.600 -0.029 0.000 1.168 219 S CA -0.022 58.160 58.200 -0.030 0.000 0.994 219 S CB 1.821 65.009 63.200 -0.020 0.000 1.054 219 S HN 1.069 nan 8.310 nan 0.000 0.555 220 G N -0.972 107.802 108.800 -0.044 0.000 2.554 220 G HA2 0.567 4.527 3.960 0.000 0.000 0.306 220 G HA3 0.567 4.527 3.960 0.000 0.000 0.306 220 G C -2.082 172.753 174.900 -0.108 0.000 1.320 220 G CA -0.701 44.366 45.100 -0.055 0.000 0.800 220 G HN 0.896 nan 8.290 nan 0.000 0.481 221 Q N -0.885 118.834 119.800 -0.136 0.000 2.503 221 Q HA 0.491 4.831 4.340 0.000 0.000 0.268 221 Q C -1.310 174.573 176.000 -0.195 0.000 0.982 221 Q CA -0.194 55.482 55.803 -0.211 0.000 0.907 221 Q CB 1.711 30.227 28.738 -0.370 0.000 1.467 221 Q HN 0.520 nan 8.270 nan 0.000 0.394 222 D N 1.244 121.540 120.400 -0.174 0.000 2.207 222 D HA -0.134 4.506 4.640 0.000 0.000 0.166 222 D C -0.060 176.276 176.300 0.060 0.000 0.889 222 D CA 1.186 55.109 54.000 -0.130 0.000 0.961 222 D CB -1.275 39.422 40.800 -0.172 0.000 1.114 222 D HN 1.262 nan 8.370 nan 0.000 0.529 223 A N 0.597 123.459 122.820 0.070 0.000 2.687 223 A HA -0.207 4.113 4.320 0.000 0.000 0.299 223 A C -0.145 177.637 177.584 0.329 0.000 1.497 223 A CA 1.387 53.530 52.037 0.176 0.000 0.751 223 A CB -1.413 17.684 19.000 0.162 0.000 1.048 223 A HN 0.280 nan 8.150 nan 0.000 0.464 224 D N -0.655 119.838 120.400 0.155 0.000 2.449 224 D HA 0.185 4.825 4.640 0.000 0.000 0.236 224 D C 1.468 177.751 176.300 -0.029 0.000 1.149 224 D CA 0.223 54.280 54.000 0.095 0.000 0.878 224 D CB 0.363 41.164 40.800 0.001 0.000 1.198 224 D HN 0.499 nan 8.370 nan 0.000 0.446 225 L N 3.017 124.096 121.223 -0.239 0.000 2.021 225 L HA -0.264 4.076 4.340 0.000 0.000 0.215 225 L C 2.035 178.741 176.870 -0.274 0.000 1.074 225 L CA 2.451 56.947 54.840 -0.573 0.000 0.760 225 L CB -0.869 40.878 42.059 -0.521 0.000 0.889 225 L HN 0.515 nan 8.230 nan 0.000 0.433 226 A N -0.814 121.911 122.820 -0.158 0.000 1.933 226 A HA -0.070 4.250 4.320 0.000 0.000 0.218 226 A C 2.331 179.865 177.584 -0.083 0.000 1.175 226 A CA 1.570 53.544 52.037 -0.104 0.000 0.628 226 A CB -1.531 17.428 19.000 -0.068 0.000 0.814 226 A HN 0.569 nan 8.150 nan 0.000 0.444 227 G N 0.144 108.903 108.800 -0.068 0.000 2.421 227 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 227 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 227 G C 1.400 176.269 174.900 -0.051 0.000 1.171 227 G CA 1.062 46.135 45.100 -0.046 0.000 0.775 227 G HN 0.344 nan 8.290 nan 0.000 0.543 228 I N 1.064 121.596 120.570 -0.064 0.000 2.208 228 I HA -0.149 4.021 4.170 0.000 0.000 0.245 228 I C 2.607 178.680 176.117 -0.073 0.000 1.097 228 I CA 1.391 62.653 61.300 -0.063 0.000 1.363 228 I CB -0.862 37.092 38.000 -0.076 0.000 1.051 228 I HN 0.211 nan 8.210 nan 0.000 0.413 229 K N 0.144 120.487 120.400 -0.096 0.000 2.097 229 K HA -0.097 4.223 4.320 0.000 0.000 0.205 229 K C 2.247 178.813 176.600 -0.058 0.000 1.050 229 K CA 0.938 57.177 56.287 -0.080 0.000 0.938 229 K CB -0.084 32.361 32.500 -0.091 0.000 0.718 229 K HN 0.244 nan 8.250 nan 0.000 0.442 230 R N 0.492 120.959 120.500 -0.054 0.000 2.092 230 R HA -0.050 4.290 4.340 0.000 0.000 0.231 230 R C 2.255 178.532 176.300 -0.038 0.000 1.119 230 R CA 1.197 57.271 56.100 -0.043 0.000 0.970 230 R CB -0.330 29.945 30.300 -0.041 0.000 0.864 230 R HN 0.183 nan 8.270 nan 0.000 0.440 231 I N 0.566 121.113 120.570 -0.038 0.000 2.179 231 I HA -0.257 3.913 4.170 0.000 0.000 0.242 231 I C 2.571 178.671 176.117 -0.030 0.000 1.088 231 I CA 1.332 62.614 61.300 -0.032 0.000 1.357 231 I CB -0.371 37.612 38.000 -0.028 0.000 1.051 231 I HN 0.161 nan 8.210 nan 0.000 0.409 232 A N 0.484 123.285 122.820 -0.033 0.000 2.019 232 A HA -0.090 4.230 4.320 0.000 0.000 0.219 232 A C 2.393 179.960 177.584 -0.028 0.000 1.164 232 A CA 1.757 53.776 52.037 -0.030 0.000 0.644 232 A CB -0.657 18.324 19.000 -0.033 0.000 0.805 232 A HN 0.447 nan 8.150 nan 0.000 0.449 233 A N -2.269 120.532 122.820 -0.031 0.000 2.169 233 A HA 0.411 4.731 4.320 0.000 0.000 0.212 233 A C 1.858 179.426 177.584 -0.027 0.000 1.153 233 A CA 1.283 53.303 52.037 -0.029 0.000 0.756 233 A CB -0.606 18.375 19.000 -0.032 0.000 0.813 233 A HN 1.816 nan 8.150 nan 0.000 0.471 234 G N -1.957 106.827 108.800 -0.027 0.000 2.176 234 G HA2 -0.266 3.694 3.960 0.000 0.000 0.232 234 G HA3 -0.266 3.694 3.960 0.000 0.000 0.232 234 G C 0.982 175.864 174.900 -0.029 0.000 0.986 234 G CA 1.162 46.246 45.100 -0.026 0.000 0.643 234 G HN 0.845 nan 8.290 nan 0.000 0.522 235 T N -0.986 113.549 114.554 -0.032 0.000 3.081 235 T HA 0.336 4.686 4.350 0.000 0.000 0.255 235 T C 0.820 175.497 174.700 -0.037 0.000 1.113 235 T CA 1.753 63.833 62.100 -0.035 0.000 1.082 235 T CB -0.002 68.846 68.868 -0.034 0.000 0.939 235 T HN 0.601 nan 8.240 nan 0.000 0.506 236 Q N -0.234 119.545 119.800 -0.036 0.000 2.356 236 Q HA 0.382 4.722 4.340 0.000 0.000 0.270 236 Q C 0.362 176.341 176.000 -0.034 0.000 1.058 236 Q CA -0.488 55.293 55.803 -0.036 0.000 0.802 236 Q CB 1.924 30.642 28.738 -0.034 0.000 1.303 236 Q HN 0.103 nan 8.270 nan 0.000 0.444 237 T N 2.703 117.235 114.554 -0.036 0.000 2.770 237 T HA 0.039 4.389 4.350 0.000 0.000 0.263 237 T C 0.263 174.948 174.700 -0.025 0.000 1.039 237 T CA 1.463 63.544 62.100 -0.032 0.000 1.142 237 T CB -0.060 68.785 68.868 -0.037 0.000 0.868 237 T HN 0.692 nan 8.240 nan 0.000 0.435 238 M N -1.295 118.289 119.600 -0.026 0.000 2.833 238 M HA 0.655 5.135 4.480 0.000 0.000 0.270 238 M C -1.107 175.176 176.300 -0.027 0.000 1.209 238 M CA -0.827 54.459 55.300 -0.022 0.000 0.826 238 M CB 1.865 34.454 32.600 -0.018 0.000 1.657 238 M HN -0.199 nan 8.290 nan 0.000 0.492 239 T N 0.104 114.643 114.554 -0.024 0.000 2.883 239 T HA 0.821 5.171 4.350 0.000 0.000 0.301 239 T C -1.752 172.928 174.700 -0.035 0.000 1.158 239 T CA -0.612 61.467 62.100 -0.035 0.000 1.007 239 T CB 1.777 70.631 68.868 -0.024 0.000 1.186 239 T HN 0.732 nan 8.240 nan 0.000 0.499 240 V N 4.709 124.579 119.914 -0.073 0.000 2.333 240 V HA 0.363 4.483 4.120 0.000 0.000 0.274 240 V C -0.688 175.346 176.094 -0.101 0.000 1.028 240 V CA -0.829 61.417 62.300 -0.091 0.000 0.851 240 V CB 0.452 32.189 31.823 -0.143 0.000 1.000 240 V HN 0.795 nan 8.190 nan 0.000 0.456 241 Y N 5.991 126.157 120.300 -0.223 0.000 2.336 241 Y HA 0.467 5.017 4.550 0.000 0.000 0.335 241 Y C 0.147 175.778 175.900 -0.447 0.000 1.046 241 Y CA -1.285 56.629 58.100 -0.310 0.000 1.198 241 Y CB 0.801 39.119 38.460 -0.237 0.000 1.182 241 Y HN 0.549 nan 8.280 nan 0.000 0.502 242 K N 8.626 128.524 120.400 -0.836 0.000 2.507 242 K HA 0.322 4.642 4.320 0.000 0.000 0.253 242 K C -2.843 173.127 176.600 -1.050 0.000 0.969 242 K CA -1.918 53.567 56.287 -1.336 0.000 0.908 242 K CB 1.494 32.983 32.500 -1.684 0.000 1.127 242 K HN 0.438 nan 8.250 nan 0.000 0.437 243 P HA 0.002 nan 4.420 nan 0.000 0.263 243 P C 0.747 178.006 177.300 -0.068 0.000 1.247 243 P CA -0.059 62.739 63.100 -0.504 0.000 0.876 243 P CB 0.196 31.709 31.700 -0.311 0.000 0.928 244 I N 1.931 122.461 120.570 -0.066 0.000 2.286 244 I HA -0.191 3.979 4.170 0.000 0.000 0.248 244 I C 1.927 178.157 176.117 0.188 0.000 1.115 244 I CA 1.692 63.079 61.300 0.145 0.000 1.392 244 I CB -1.757 36.384 38.000 0.235 0.000 1.065 244 I HN 0.245 nan 8.210 nan 0.000 0.418 245 T N 2.050 116.699 114.554 0.158 0.000 2.665 245 T HA -0.172 4.178 4.350 0.000 0.000 0.268 245 T C 2.128 176.888 174.700 0.101 0.000 1.035 245 T CA 1.406 63.588 62.100 0.136 0.000 1.151 245 T CB -0.423 68.516 68.868 0.120 0.000 0.862 245 T HN 0.275 nan 8.240 nan 0.000 0.438 246 L N 0.120 121.386 121.223 0.072 0.000 2.056 246 L HA -0.028 4.312 4.340 0.000 0.000 0.207 246 L C 2.481 179.358 176.870 0.011 0.000 1.078 246 L CA 0.737 55.592 54.840 0.026 0.000 0.749 246 L CB -0.658 41.397 42.059 -0.007 0.000 0.901 246 L HN 0.200 nan 8.230 nan 0.000 0.433 247 L N 0.392 121.646 121.223 0.053 0.000 1.994 247 L HA -0.126 4.214 4.340 0.000 0.000 0.208 247 L C 2.634 179.587 176.870 0.138 0.000 1.071 247 L CA 2.094 56.940 54.840 0.009 0.000 0.745 247 L CB -0.669 41.449 42.059 0.099 0.000 0.892 247 L HN 0.131 nan 8.230 nan 0.000 0.431 248 A N -0.632 122.353 122.820 0.276 0.000 1.898 248 A HA -0.209 4.111 4.320 0.000 0.000 0.216 248 A C 2.096 179.831 177.584 0.252 0.000 1.181 248 A CA 1.892 54.180 52.037 0.418 0.000 0.620 248 A CB -1.018 18.221 19.000 0.398 0.000 0.819 248 A HN 0.678 nan 8.150 nan 0.000 0.442 249 N N -0.597 118.176 118.700 0.123 0.000 2.069 249 N HA -0.135 4.605 4.740 0.000 0.000 0.191 249 N C 1.660 177.172 175.510 0.003 0.000 1.031 249 N CA 1.906 54.974 53.050 0.029 0.000 0.852 249 N CB -0.271 38.225 38.487 0.015 0.000 1.018 249 N HN 0.465 nan 8.380 nan 0.000 0.423 250 T N 0.480 115.043 114.554 0.014 0.000 2.746 250 T HA -0.087 4.263 4.350 0.000 0.000 0.267 250 T C 2.044 176.745 174.700 0.003 0.000 1.039 250 T CA 1.161 63.250 62.100 -0.020 0.000 1.142 250 T CB -0.339 68.499 68.868 -0.050 0.000 0.866 250 T HN 0.328 nan 8.240 nan 0.000 0.444 251 A N 1.491 124.378 122.820 0.112 0.000 1.933 251 A HA 0.175 4.495 4.320 0.000 0.000 0.218 251 A C 2.651 180.396 177.584 0.268 0.000 1.175 251 A CA 1.767 53.957 52.037 0.254 0.000 0.628 251 A CB -1.081 18.254 19.000 0.557 0.000 0.814 251 A HN 0.507 nan 8.150 nan 0.000 0.444 252 A N -0.253 122.585 122.820 0.030 0.000 1.902 252 A HA -0.168 4.152 4.320 0.000 0.000 0.217 252 A C 1.917 179.371 177.584 -0.217 0.000 1.181 252 A CA 1.723 53.491 52.037 -0.449 0.000 0.623 252 A CB -0.532 18.022 19.000 -0.744 0.000 0.818 252 A HN 0.617 nan 8.150 nan 0.000 0.443 253 E N -0.319 119.799 120.200 -0.137 0.000 2.051 253 E HA -0.162 4.188 4.350 0.000 0.000 0.192 253 E C 1.860 178.389 176.600 -0.117 0.000 0.991 253 E CA 1.376 57.707 56.400 -0.115 0.000 0.799 253 E CB -0.284 29.361 29.700 -0.091 0.000 0.748 253 E HN 0.701 nan 8.360 nan 0.000 0.449 254 I N 0.831 121.319 120.570 -0.137 0.000 2.226 254 I HA -0.270 3.900 4.170 0.000 0.000 0.245 254 I C 2.476 178.497 176.117 -0.160 0.000 1.100 254 I CA 0.903 62.062 61.300 -0.236 0.000 1.374 254 I CB -0.281 37.463 38.000 -0.426 0.000 1.057 254 I HN 0.107 nan 8.210 nan 0.000 0.413 255 A N 0.326 123.122 122.820 -0.040 0.000 1.902 255 A HA -0.142 4.178 4.320 0.000 0.000 0.217 255 A C 2.433 180.017 177.584 -0.001 0.000 1.181 255 A CA 1.679 53.742 52.037 0.044 0.000 0.623 255 A CB -0.892 18.248 19.000 0.233 0.000 0.818 255 A HN 0.239 nan 8.150 nan 0.000 0.443 256 V N 0.021 119.907 119.914 -0.045 0.000 2.358 256 V HA -0.244 3.876 4.120 0.000 0.000 0.246 256 V C 2.390 178.457 176.094 -0.045 0.000 1.047 256 V CA 2.223 64.493 62.300 -0.049 0.000 1.035 256 V CB -0.815 30.960 31.823 -0.080 0.000 0.658 256 V HN 0.648 nan 8.190 nan 0.000 0.452 257 E N 0.173 120.335 120.200 -0.065 0.000 2.058 257 E HA -0.221 4.129 4.350 0.000 0.000 0.194 257 E C 2.227 178.802 176.600 -0.042 0.000 0.997 257 E CA 1.400 57.764 56.400 -0.059 0.000 0.801 257 E CB -0.270 29.380 29.700 -0.083 0.000 0.746 257 E HN 0.486 nan 8.360 nan 0.000 0.450 258 L N 0.332 121.525 121.223 -0.050 0.000 2.079 258 L HA -0.161 4.179 4.340 0.000 0.000 0.210 258 L C 2.550 179.425 176.870 0.008 0.000 1.081 258 L CA 1.250 56.081 54.840 -0.015 0.000 0.752 258 L CB -0.661 41.394 42.059 -0.006 0.000 0.896 258 L HN 0.267 nan 8.230 nan 0.000 0.433 259 G N -0.590 108.215 108.800 0.008 0.000 2.443 259 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 259 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 259 G C 1.215 176.121 174.900 0.010 0.000 1.131 259 G CA 0.368 45.479 45.100 0.017 0.000 0.775 259 G HN 0.334 nan 8.290 nan 0.000 0.547 260 N N 0.512 119.212 118.700 0.000 0.000 2.270 260 N HA 0.123 4.863 4.740 0.000 0.000 0.198 260 N C 1.642 177.153 175.510 0.003 0.000 1.117 260 N CA 0.691 53.741 53.050 -0.001 0.000 0.845 260 N CB 0.381 38.862 38.487 -0.009 0.000 0.980 260 N HN 0.336 nan 8.380 nan 0.000 0.486 261 G N 1.008 109.813 108.800 0.008 0.000 2.168 261 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 261 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 261 G C 0.028 174.934 174.900 0.010 0.000 0.997 261 G CA 0.279 45.387 45.100 0.013 0.000 0.708 261 G HN 0.419 nan 8.290 nan 0.000 0.520 262 Q N 0.395 120.195 119.800 0.001 0.000 2.368 262 Q HA 0.453 4.793 4.340 0.000 0.000 0.237 262 Q C 0.380 176.383 176.000 0.005 0.000 0.987 262 Q CA -0.009 55.794 55.803 -0.000 0.000 0.896 262 Q CB 0.647 29.378 28.738 -0.012 0.000 1.241 262 Q HN 0.704 nan 8.270 nan 0.000 0.485 263 E N 1.536 121.745 120.200 0.016 0.000 2.109 263 E HA 0.387 4.737 4.350 0.000 0.000 0.278 263 E C -2.465 174.153 176.600 0.030 0.000 0.954 263 E CA -2.152 54.271 56.400 0.039 0.000 0.779 263 E CB 0.533 30.267 29.700 0.056 0.000 1.093 263 E HN 0.290 nan 8.360 nan 0.000 0.401 264 P HA 0.069 nan 4.420 nan 0.000 0.272 264 P C -0.626 176.720 177.300 0.076 0.000 1.240 264 P CA -0.484 62.594 63.100 -0.036 0.000 0.791 264 P CB 0.549 32.081 31.700 -0.281 0.000 0.978 265 K N 0.957 121.388 120.400 0.051 0.000 2.412 265 K HA 0.454 4.774 4.320 0.000 0.000 0.284 265 K C -0.146 176.569 176.600 0.192 0.000 1.046 265 K CA -0.009 56.331 56.287 0.088 0.000 0.999 265 K CB 0.219 32.744 32.500 0.040 0.000 0.941 265 K HN 0.481 nan 8.250 nan 0.000 0.474 266 A N 2.692 125.621 122.820 0.183 0.000 2.350 266 A HA 0.257 4.577 4.320 0.000 0.000 0.324 266 A C 0.138 177.753 177.584 0.052 0.000 1.118 266 A CA -0.815 51.320 52.037 0.162 0.000 0.783 266 A CB 0.866 19.910 19.000 0.074 0.000 1.236 266 A HN 0.831 nan 8.150 nan 0.000 0.457 267 D N 0.318 120.729 120.400 0.019 0.000 2.338 267 D HA 0.194 4.834 4.640 0.000 0.000 0.208 267 D C 0.707 176.996 176.300 -0.019 0.000 0.997 267 D CA 1.274 55.273 54.000 -0.003 0.000 0.880 267 D CB 0.374 41.169 40.800 -0.009 0.000 0.980 267 D HN 0.502 nan 8.370 nan 0.000 0.509 268 T N -1.976 112.554 114.554 -0.040 0.000 2.647 268 T HA 0.551 4.901 4.350 0.000 0.000 0.295 268 T C -1.736 172.923 174.700 -0.068 0.000 1.126 268 T CA -0.579 61.496 62.100 -0.041 0.000 1.040 268 T CB 1.635 70.488 68.868 -0.025 0.000 1.472 268 T HN -0.058 nan 8.240 nan 0.000 0.500 269 T N 1.289 115.810 114.554 -0.054 0.000 2.993 269 T HA 0.711 5.061 4.350 0.000 0.000 0.312 269 T C -1.878 172.791 174.700 -0.053 0.000 1.115 269 T CA -0.519 61.540 62.100 -0.068 0.000 1.027 269 T CB 0.570 69.402 68.868 -0.060 0.000 1.116 269 T HN 0.487 nan 8.240 nan 0.000 0.464 270 L N 4.436 125.618 121.223 -0.067 0.000 2.410 270 L HA 0.559 4.899 4.340 0.000 0.000 0.270 270 L C 0.090 176.905 176.870 -0.092 0.000 0.983 270 L CA -1.108 53.688 54.840 -0.072 0.000 0.822 270 L CB 2.106 44.118 42.059 -0.078 0.000 1.285 270 L HN 0.574 nan 8.230 nan 0.000 0.409 271 N N 2.425 121.077 118.700 -0.079 0.000 2.458 271 N HA 0.038 4.778 4.740 0.000 0.000 0.270 271 N C -0.088 175.361 175.510 -0.101 0.000 1.102 271 N CA -0.100 52.903 53.050 -0.078 0.000 0.967 271 N CB 1.034 39.486 38.487 -0.058 0.000 1.078 271 N HN 0.734 nan 8.380 nan 0.000 0.471 272 N N 3.283 121.920 118.700 -0.105 0.000 2.214 272 N HA 0.133 4.873 4.740 0.000 0.000 0.214 272 N C 0.971 176.427 175.510 -0.090 0.000 1.132 272 N CA 0.397 53.374 53.050 -0.122 0.000 0.856 272 N CB 0.257 38.658 38.487 -0.143 0.000 1.020 272 N HN 0.765 nan 8.380 nan 0.000 0.509 273 G N 0.111 108.868 108.800 -0.071 0.000 2.254 273 G HA2 -0.281 3.679 3.960 0.000 0.000 0.225 273 G HA3 -0.281 3.679 3.960 0.000 0.000 0.225 273 G C 0.415 175.287 174.900 -0.047 0.000 1.003 273 G CA 0.371 45.437 45.100 -0.057 0.000 0.622 273 G HN 0.382 nan 8.290 nan 0.000 0.507 274 L N 0.497 121.691 121.223 -0.047 0.000 2.600 274 L HA 0.631 4.971 4.340 0.000 0.000 0.213 274 L C 0.758 177.608 176.870 -0.034 0.000 1.045 274 L CA 2.064 56.882 54.840 -0.036 0.000 0.863 274 L CB 0.235 42.274 42.059 -0.033 0.000 1.189 274 L HN 0.613 nan 8.230 nan 0.000 0.484 275 K N -2.061 118.315 120.400 -0.040 0.000 2.533 275 K HA 0.454 4.774 4.320 0.000 0.000 0.284 275 K C -1.675 174.897 176.600 -0.047 0.000 1.025 275 K CA -0.794 55.472 56.287 -0.036 0.000 0.900 275 K CB 0.622 33.106 32.500 -0.026 0.000 1.519 275 K HN -0.294 nan 8.250 nan 0.000 0.432 276 D N 1.153 121.527 120.400 -0.043 0.000 2.274 276 D HA 0.280 4.920 4.640 0.000 0.000 0.239 276 D C -0.628 175.634 176.300 -0.063 0.000 1.104 276 D CA -0.404 53.563 54.000 -0.054 0.000 0.840 276 D CB 1.688 42.461 40.800 -0.045 0.000 1.100 276 D HN 0.294 nan 8.370 nan 0.000 0.477 277 V N 4.253 124.115 119.914 -0.087 0.000 2.370 277 V HA 0.259 4.379 4.120 0.000 0.000 0.279 277 V C -2.162 173.827 176.094 -0.175 0.000 1.029 277 V CA -1.868 60.367 62.300 -0.107 0.000 0.870 277 V CB 1.459 33.218 31.823 -0.105 0.000 0.984 277 V HN 0.336 nan 8.190 nan 0.000 0.451 278 P HA 0.199 nan 4.420 nan 0.000 0.263 278 P C -0.474 176.332 177.300 -0.823 0.000 1.195 278 P CA 0.413 63.263 63.100 -0.417 0.000 0.762 278 P CB 0.496 31.989 31.700 -0.345 0.000 0.799 279 S N 2.545 117.924 115.700 -0.536 0.000 2.570 279 S HA 0.708 5.178 4.470 0.000 0.000 0.286 279 S C -0.568 173.899 174.600 -0.221 0.000 1.099 279 S CA -0.709 57.258 58.200 -0.388 0.000 0.913 279 S CB 1.936 65.118 63.200 -0.031 0.000 1.085 279 S HN 0.312 nan 8.310 nan 0.000 0.480 280 R N 1.676 122.107 120.500 -0.114 0.000 2.476 280 R HA 0.640 4.980 4.340 0.000 0.000 0.305 280 R C -1.978 174.223 176.300 -0.166 0.000 0.965 280 R CA -0.309 55.766 56.100 -0.042 0.000 0.867 280 R CB 0.440 30.810 30.300 0.116 0.000 1.176 280 R HN 0.639 nan 8.270 nan 0.000 0.447 281 L N 6.191 127.323 121.223 -0.151 0.000 2.349 281 L HA 0.498 4.838 4.340 0.000 0.000 0.278 281 L C -0.534 176.196 176.870 -0.234 0.000 0.996 281 L CA -0.804 53.920 54.840 -0.192 0.000 0.825 281 L CB 1.570 43.581 42.059 -0.079 0.000 1.243 281 L HN 0.471 nan 8.230 nan 0.000 0.412 282 L N 1.658 122.612 121.223 -0.448 0.000 2.416 282 L HA 0.486 4.826 4.340 0.000 0.000 0.262 282 L C 0.371 177.131 176.870 -0.183 0.000 1.093 282 L CA -0.590 53.946 54.840 -0.507 0.000 0.801 282 L CB 1.279 42.676 42.059 -1.103 0.000 1.191 282 L HN 0.487 nan 8.230 nan 0.000 0.459 283 T N 2.378 116.919 114.554 -0.021 0.000 2.749 283 T HA 0.299 4.649 4.350 0.000 0.000 0.295 283 T C -2.289 172.550 174.700 0.231 0.000 0.936 283 T CA -0.960 61.203 62.100 0.104 0.000 1.060 283 T CB 0.825 69.711 68.868 0.031 0.000 0.904 283 T HN 0.359 nan 8.240 nan 0.000 0.500 284 P HA 0.457 nan 4.420 nan 0.000 0.277 284 P C -0.786 176.484 177.300 -0.049 0.000 1.240 284 P CA -0.601 62.499 63.100 0.000 0.000 0.798 284 P CB 0.967 32.663 31.700 -0.007 0.000 0.979 285 I N 1.397 121.894 120.570 -0.123 0.000 2.406 285 I HA 0.203 4.373 4.170 0.000 0.000 0.290 285 I C 0.398 176.518 176.117 0.005 0.000 0.999 285 I CA -0.708 60.569 61.300 -0.038 0.000 1.124 285 I CB 1.378 39.368 38.000 -0.015 0.000 1.289 285 I HN 0.201 nan 8.210 nan 0.000 0.441 286 D N 6.573 126.982 120.400 0.015 0.000 2.346 286 D HA 0.193 4.833 4.640 0.000 0.000 0.260 286 D C -0.791 175.525 176.300 0.028 0.000 1.252 286 D CA 0.209 54.217 54.000 0.014 0.000 0.895 286 D CB 0.953 41.761 40.800 0.013 0.000 1.097 286 D HN 0.078 nan 8.370 nan 0.000 0.489 287 V N 5.068 124.997 119.914 0.024 0.000 2.495 287 V HA 0.495 4.615 4.120 0.000 0.000 0.298 287 V C 0.200 176.296 176.094 0.003 0.000 1.031 287 V CA -0.766 61.546 62.300 0.020 0.000 0.871 287 V CB 1.697 33.533 31.823 0.022 0.000 0.988 287 V HN 0.748 nan 8.190 nan 0.000 0.432 288 N N 2.683 121.383 118.700 -0.000 0.000 3.316 288 N HA 0.358 5.098 4.740 0.000 0.000 0.300 288 N C 0.475 175.980 175.510 -0.008 0.000 1.567 288 N CA -0.984 52.062 53.050 -0.006 0.000 0.821 288 N CB 1.027 39.512 38.487 -0.004 0.000 1.748 288 N HN 0.250 nan 8.380 nan 0.000 0.603 289 K N -0.663 119.731 120.400 -0.010 0.000 2.103 289 K HA -0.069 4.251 4.320 0.000 0.000 0.207 289 K C 0.676 177.272 176.600 -0.008 0.000 1.048 289 K CA 1.694 57.974 56.287 -0.011 0.000 0.930 289 K CB -0.290 32.203 32.500 -0.012 0.000 0.716 289 K HN 0.458 nan 8.250 nan 0.000 0.444 290 N N 1.293 119.990 118.700 -0.004 0.000 2.289 290 N HA -0.159 4.581 4.740 0.000 0.000 0.184 290 N C 0.689 176.200 175.510 0.001 0.000 1.016 290 N CA 1.425 54.475 53.050 -0.001 0.000 0.872 290 N CB -0.246 38.242 38.487 0.002 0.000 0.973 290 N HN 0.479 nan 8.380 nan 0.000 0.433 291 N N -0.399 118.301 118.700 0.001 0.000 2.240 291 N HA 0.140 4.880 4.740 0.000 0.000 0.240 291 N C 0.920 176.429 175.510 -0.001 0.000 1.277 291 N CA -0.212 52.841 53.050 0.005 0.000 0.873 291 N CB -0.362 38.133 38.487 0.013 0.000 1.222 291 N HN 0.075 nan 8.380 nan 0.000 0.507 292 I N 1.396 121.961 120.570 -0.009 0.000 2.118 292 I HA -0.347 3.823 4.170 0.000 0.000 0.241 292 I C 2.530 178.636 176.117 -0.018 0.000 1.070 292 I CA 1.531 62.819 61.300 -0.019 0.000 1.327 292 I CB -0.092 37.897 38.000 -0.018 0.000 1.034 292 I HN 0.195 nan 8.210 nan 0.000 0.405 293 K N 0.473 120.867 120.400 -0.009 0.000 2.063 293 K HA -0.210 4.110 4.320 0.000 0.000 0.208 293 K C 1.130 177.731 176.600 0.001 0.000 1.048 293 K CA 1.888 58.172 56.287 -0.004 0.000 0.928 293 K CB -0.914 31.585 32.500 -0.001 0.000 0.713 293 K HN 0.359 nan 8.250 nan 0.000 0.442 294 D N 0.963 121.366 120.400 0.006 0.000 2.355 294 D HA -0.028 4.612 4.640 0.000 0.000 0.218 294 D C 1.475 177.791 176.300 0.027 0.000 1.004 294 D CA 1.398 55.408 54.000 0.016 0.000 0.880 294 D CB 0.443 41.254 40.800 0.018 0.000 0.911 294 D HN 0.634 nan 8.370 nan 0.000 0.528 295 T N -2.076 112.486 114.554 0.013 0.000 3.518 295 T HA -0.008 4.342 4.350 0.000 0.000 0.211 295 T C 2.122 176.780 174.700 -0.071 0.000 0.940 295 T CA 0.765 62.882 62.100 0.029 0.000 1.307 295 T CB -0.688 68.213 68.868 0.056 0.000 1.392 295 T HN -0.077 nan 8.240 nan 0.000 0.382 296 V N 1.288 121.055 119.914 -0.245 0.000 2.427 296 V HA 0.017 4.137 4.120 0.000 0.000 0.248 296 V C 2.516 178.556 176.094 -0.091 0.000 1.051 296 V CA 1.089 63.173 62.300 -0.359 0.000 1.048 296 V CB -1.273 30.349 31.823 -0.334 0.000 0.666 296 V HN 0.475 nan 8.190 nan 0.000 0.456 297 I N 0.649 121.198 120.570 -0.035 0.000 2.233 297 I HA -0.117 4.053 4.170 0.000 0.000 0.243 297 I C 2.614 178.738 176.117 0.012 0.000 1.093 297 I CA 2.048 63.351 61.300 0.004 0.000 1.380 297 I CB -1.373 36.631 38.000 0.006 0.000 1.067 297 I HN 0.411 nan 8.210 nan 0.000 0.413 298 K N 1.093 121.501 120.400 0.013 0.000 2.044 298 K HA -0.239 4.081 4.320 0.000 0.000 0.210 298 K C 1.469 178.095 176.600 0.043 0.000 1.049 298 K CA 2.086 58.389 56.287 0.027 0.000 0.927 298 K CB -0.033 32.486 32.500 0.030 0.000 0.713 298 K HN 0.178 nan 8.250 nan 0.000 0.443 299 D N -0.862 119.574 120.400 0.060 0.000 2.350 299 D HA -0.003 4.637 4.640 0.000 0.000 0.216 299 D C 0.913 177.269 176.300 0.094 0.000 0.968 299 D CA 1.189 55.248 54.000 0.098 0.000 0.894 299 D CB 0.082 40.988 40.800 0.177 0.000 0.909 299 D HN 0.552 nan 8.370 nan 0.000 0.520 300 G N -0.062 108.775 108.800 0.062 0.000 2.160 300 G HA2 -0.371 3.589 3.960 0.000 0.000 0.251 300 G HA3 -0.371 3.589 3.960 0.000 0.000 0.251 300 G C 0.778 175.708 174.900 0.049 0.000 1.008 300 G CA 0.322 45.450 45.100 0.047 0.000 0.724 300 G HN 0.350 nan 8.290 nan 0.000 0.514 301 F N 1.249 121.103 119.950 -0.159 0.000 2.186 301 F HA 0.185 4.712 4.527 -0.000 0.000 0.299 301 F C 1.419 176.877 175.800 -0.570 0.000 1.090 301 F CA 1.353 59.159 58.000 -0.324 0.000 1.307 301 F CB 0.221 38.966 39.000 -0.425 0.000 1.019 301 F HN 0.373 nan 8.300 nan 0.000 0.489 302 H N -0.228 118.793 119.070 -0.081 0.000 2.821 302 H HA 0.381 4.937 4.556 0.000 0.000 0.373 302 H C -0.411 174.874 175.328 -0.072 0.000 1.165 302 H CA -1.026 54.938 56.048 -0.140 0.000 1.154 302 H CB 1.349 31.025 29.762 -0.145 0.000 1.765 302 H HN -0.095 nan 8.280 nan 0.000 0.549 303 K N 0.994 121.432 120.400 0.062 0.000 2.185 303 K HA 0.014 4.334 4.320 0.000 0.000 0.271 303 K C 0.961 177.571 176.600 0.017 0.000 1.013 303 K CA -0.332 55.969 56.287 0.024 0.000 0.943 303 K CB 1.628 34.131 32.500 0.006 0.000 0.998 303 K HN 0.540 nan 8.250 nan 0.000 0.468 304 E N 1.584 121.789 120.200 0.007 0.000 2.130 304 E HA -0.202 4.148 4.350 0.000 0.000 0.196 304 E C 1.557 178.150 176.600 -0.012 0.000 0.998 304 E CA 2.177 58.575 56.400 -0.002 0.000 0.806 304 E CB -0.074 29.625 29.700 -0.002 0.000 0.738 304 E HN 0.631 nan 8.360 nan 0.000 0.459 305 S N -0.322 115.371 115.700 -0.011 0.000 2.474 305 S HA -0.121 4.349 4.470 0.000 0.000 0.235 305 S C 1.608 176.192 174.600 -0.027 0.000 0.997 305 S CA 1.017 59.207 58.200 -0.017 0.000 0.949 305 S CB -0.289 62.903 63.200 -0.014 0.000 0.766 305 S HN 0.347 nan 8.310 nan 0.000 0.517 306 E N 0.698 120.879 120.200 -0.032 0.000 2.358 306 E HA 0.167 4.517 4.350 0.000 0.000 0.195 306 E C 0.415 176.971 176.600 -0.074 0.000 1.010 306 E CA 0.179 56.546 56.400 -0.055 0.000 0.856 306 E CB -0.123 29.537 29.700 -0.065 0.000 0.795 306 E HN 0.594 nan 8.360 nan 0.000 0.504 307 L N 0.000 121.187 121.223 -0.060 0.000 2.949 307 L HA 0.000 4.340 4.340 0.000 0.000 0.249 307 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 307 L CB 0.000 42.029 42.059 -0.051 0.000 0.961 307 L HN 0.000 nan 8.230 nan 0.000 0.502