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 3ltm_1_A DATA FIRST_RESID 16 DATA SEQUENCE ADPEKVEMYI KNLQDDSYYV RRAAAYALGK IGDERAVEPL IKALKDEDAW DATA SEQUENCE VRRAAADALG QIGDERAVEP LIKALKDEDG WVRQSAAVAL GQIGDERAVE DATA SEQUENCE PLIKALKDED WFVRIAAAFA LGEIGDERAV EPLIKALKDE DGWVRQSAAD DATA SEQUENCE ALGEIGGERV RAAMEKLAET GTGFARKVAV NYLET 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.630 177.584 0.077 0.000 1.274 16 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 16 A CB 0.000 18.903 19.000 -0.162 0.000 0.831 17 D N 4.114 124.650 120.400 0.226 0.000 2.359 17 D HA 0.492 5.151 4.640 0.032 0.000 0.230 17 D C -1.584 174.832 176.300 0.192 0.000 1.118 17 D CA -1.894 52.207 54.000 0.170 0.000 0.844 17 D CB 1.676 42.553 40.800 0.127 0.000 1.059 17 D HN 0.129 nan 8.370 nan 0.000 0.493 18 P HA -0.125 nan 4.420 nan 0.000 0.220 18 P C 0.505 177.849 177.300 0.074 0.000 1.144 18 P CA 0.920 64.068 63.100 0.079 0.000 0.800 18 P CB 0.378 32.102 31.700 0.040 0.000 0.772 19 E N -1.016 119.219 120.200 0.057 0.000 2.479 19 E HA 0.051 4.420 4.350 0.032 0.000 0.193 19 E C 0.926 177.524 176.600 -0.003 0.000 1.049 19 E CA 0.386 56.800 56.400 0.023 0.000 0.870 19 E CB 0.015 29.720 29.700 0.009 0.000 0.944 19 E HN 0.394 nan 8.360 nan 0.000 0.492 20 K N 0.371 120.774 120.400 0.005 0.000 2.438 20 K HA 0.166 4.505 4.320 0.032 0.000 0.205 20 K C 1.522 178.060 176.600 -0.103 0.000 1.033 20 K CA -0.072 56.123 56.287 -0.154 0.000 1.089 20 K CB 1.001 33.248 32.500 -0.421 0.000 0.857 20 K HN -0.134 nan 8.250 nan 0.000 0.522 21 V N 1.989 121.967 119.914 0.107 0.000 2.250 21 V HA -0.331 3.809 4.120 0.032 0.000 0.253 21 V C 2.165 178.314 176.094 0.091 0.000 1.065 21 V CA 1.946 64.352 62.300 0.176 0.000 1.039 21 V CB -0.233 31.654 31.823 0.106 0.000 0.647 21 V HN 0.378 nan 8.190 nan 0.000 0.446 22 E N -0.846 119.365 120.200 0.018 0.000 2.110 22 E HA -0.252 4.118 4.350 0.032 0.000 0.193 22 E C 2.048 178.630 176.600 -0.031 0.000 0.988 22 E CA 1.599 57.999 56.400 0.001 0.000 0.804 22 E CB -0.399 29.294 29.700 -0.011 0.000 0.745 22 E HN 0.651 nan 8.360 nan 0.000 0.458 23 M N -0.310 119.221 119.600 -0.114 0.000 2.086 23 M HA -0.207 4.292 4.480 0.032 0.000 0.261 23 M C 1.879 178.103 176.300 -0.127 0.000 1.067 23 M CA 1.517 56.711 55.300 -0.176 0.000 1.116 23 M CB -0.155 32.249 32.600 -0.327 0.000 1.348 23 M HN 0.027 nan 8.290 nan 0.000 0.407 24 Y N 0.629 120.929 120.300 -0.001 0.000 2.181 24 Y HA -0.177 4.392 4.550 0.030 0.000 0.288 24 Y C 2.188 178.093 175.900 0.008 0.000 1.146 24 Y CA 1.603 59.704 58.100 0.002 0.000 1.164 24 Y CB -0.849 37.615 38.460 0.005 0.000 0.982 24 Y HN 0.245 nan 8.280 nan 0.000 0.515 25 I N 0.028 120.693 120.570 0.158 0.000 2.163 25 I HA -0.375 3.814 4.170 0.032 0.000 0.243 25 I C 2.216 178.371 176.117 0.063 0.000 1.085 25 I CA 1.643 62.999 61.300 0.094 0.000 1.347 25 I CB -0.392 37.648 38.000 0.067 0.000 1.044 25 I HN 0.189 nan 8.210 nan 0.000 0.408 26 K N 0.492 120.916 120.400 0.040 0.000 2.063 26 K HA -0.170 4.169 4.320 0.032 0.000 0.208 26 K C 1.757 178.376 176.600 0.031 0.000 1.048 26 K CA 1.480 57.781 56.287 0.023 0.000 0.928 26 K CB -0.220 32.280 32.500 -0.000 0.000 0.713 26 K HN 0.241 nan 8.250 nan 0.000 0.442 27 N N 0.946 119.672 118.700 0.044 0.000 2.453 27 N HA -0.068 4.691 4.740 0.032 0.000 0.183 27 N C 1.361 176.906 175.510 0.058 0.000 1.041 27 N CA 0.660 53.739 53.050 0.048 0.000 0.900 27 N CB -0.068 38.461 38.487 0.070 0.000 0.961 27 N HN 0.153 nan 8.380 nan 0.000 0.443 28 L N 0.226 121.491 121.223 0.070 0.000 2.450 28 L HA -0.103 4.256 4.340 0.032 0.000 0.224 28 L C 1.052 177.957 176.870 0.057 0.000 1.149 28 L CA 0.983 55.864 54.840 0.069 0.000 0.816 28 L CB -0.075 42.027 42.059 0.071 0.000 0.932 28 L HN 0.195 nan 8.230 nan 0.000 0.449 29 Q N -1.199 118.628 119.800 0.046 0.000 2.155 29 Q HA 0.090 4.449 4.340 0.032 0.000 0.220 29 Q C -0.288 175.732 176.000 0.034 0.000 0.819 29 Q CA -0.271 55.556 55.803 0.040 0.000 1.032 29 Q CB 0.728 29.486 28.738 0.033 0.000 1.151 29 Q HN 0.292 nan 8.270 nan 0.000 0.487 30 D N 0.505 120.924 120.400 0.031 0.000 2.382 30 D HA -0.056 4.603 4.640 0.032 0.000 0.240 30 D C 0.718 177.034 176.300 0.026 0.000 1.146 30 D CA 0.217 54.229 54.000 0.020 0.000 0.897 30 D CB 0.922 41.727 40.800 0.008 0.000 1.197 30 D HN -0.085 nan 8.370 nan 0.000 0.432 31 D N 0.102 120.513 120.400 0.019 0.000 2.178 31 D HA -0.099 4.560 4.640 0.032 0.000 0.202 31 D C 0.404 176.721 176.300 0.028 0.000 0.974 31 D CA 0.741 54.758 54.000 0.027 0.000 0.841 31 D CB -0.142 40.669 40.800 0.018 0.000 0.953 31 D HN 0.184 nan 8.370 nan 0.000 0.478 32 S N 0.289 115.981 115.700 -0.012 0.000 2.439 32 S HA 0.067 4.556 4.470 0.032 0.000 0.282 32 S C 1.272 175.819 174.600 -0.088 0.000 1.170 32 S CA -0.819 57.326 58.200 -0.091 0.000 1.054 32 S CB 0.139 63.264 63.200 -0.124 0.000 0.956 32 S HN 0.224 nan 8.310 nan 0.000 0.490 33 Y N 4.704 125.027 120.300 0.039 0.000 2.298 33 Y HA -0.171 4.396 4.550 0.029 0.000 0.287 33 Y C 1.778 177.670 175.900 -0.014 0.000 1.164 33 Y CA 1.555 59.667 58.100 0.020 0.000 1.229 33 Y CB -0.947 37.526 38.460 0.023 0.000 0.977 33 Y HN 0.811 nan 8.280 nan 0.000 0.538 34 Y N 1.421 121.346 120.300 -0.625 0.000 2.181 34 Y HA -0.172 4.397 4.550 0.032 0.000 0.288 34 Y C 2.299 178.061 175.900 -0.229 0.000 1.146 34 Y CA 1.694 59.533 58.100 -0.434 0.000 1.164 34 Y CB -0.571 37.577 38.460 -0.520 0.000 0.982 34 Y HN 0.058 nan 8.280 nan 0.000 0.515 35 V N 0.932 120.700 119.914 -0.243 0.000 2.548 35 V HA -0.237 3.902 4.120 0.032 0.000 0.249 35 V C 2.339 178.357 176.094 -0.127 0.000 1.055 35 V CA 2.008 64.186 62.300 -0.203 0.000 1.065 35 V CB -0.560 31.223 31.823 -0.066 0.000 0.681 35 V HN 0.335 nan 8.190 nan 0.000 0.462 36 R N 0.030 120.493 120.500 -0.062 0.000 2.092 36 R HA -0.079 4.280 4.340 0.032 0.000 0.231 36 R C 2.540 178.854 176.300 0.024 0.000 1.119 36 R CA 1.199 57.310 56.100 0.017 0.000 0.970 36 R CB -0.345 29.999 30.300 0.073 0.000 0.864 36 R HN 0.478 nan 8.270 nan 0.000 0.440 37 R N 0.678 121.140 120.500 -0.065 0.000 2.070 37 R HA -0.094 4.265 4.340 0.032 0.000 0.233 37 R C 2.433 178.663 176.300 -0.118 0.000 1.137 37 R CA 1.560 57.586 56.100 -0.123 0.000 0.945 37 R CB -0.502 29.397 30.300 -0.669 0.000 0.845 37 R HN 0.199 nan 8.270 nan 0.000 0.430 38 A N 1.253 123.883 122.820 -0.316 0.000 1.908 38 A HA -0.172 4.167 4.320 0.032 0.000 0.218 38 A C 2.379 179.944 177.584 -0.033 0.000 1.181 38 A CA 1.882 53.794 52.037 -0.209 0.000 0.627 38 A CB -0.745 18.044 19.000 -0.352 0.000 0.818 38 A HN 0.439 nan 8.150 nan 0.000 0.445 39 A N -0.247 122.581 122.820 0.013 0.000 1.877 39 A HA 0.178 4.517 4.320 0.032 0.000 0.216 39 A C 2.537 180.127 177.584 0.011 0.000 1.186 39 A CA 2.144 54.227 52.037 0.077 0.000 0.620 39 A CB -1.095 18.001 19.000 0.159 0.000 0.822 39 A HN 1.099 nan 8.150 nan 0.000 0.443 40 A N -1.690 121.190 122.820 0.101 0.000 1.902 40 A HA -0.126 4.213 4.320 0.032 0.000 0.217 40 A C 2.167 179.834 177.584 0.138 0.000 1.181 40 A CA 1.757 53.870 52.037 0.127 0.000 0.623 40 A CB -0.794 18.323 19.000 0.195 0.000 0.818 40 A HN 0.672 nan 8.150 nan 0.000 0.443 41 Y N 0.534 120.875 120.300 0.069 0.000 2.200 41 Y HA -0.034 4.533 4.550 0.028 0.000 0.290 41 Y C 2.691 178.539 175.900 -0.086 0.000 1.137 41 Y CA 0.846 58.982 58.100 0.060 0.000 1.163 41 Y CB -0.654 37.938 38.460 0.219 0.000 0.988 41 Y HN 0.311 nan 8.280 nan 0.000 0.518 42 A N 0.087 122.785 122.820 -0.204 0.000 1.877 42 A HA -0.164 4.175 4.320 0.032 0.000 0.216 42 A C 2.284 179.617 177.584 -0.418 0.000 1.186 42 A CA 1.825 53.563 52.037 -0.498 0.000 0.620 42 A CB -1.189 17.118 19.000 -1.154 0.000 0.822 42 A HN 0.506 nan 8.150 nan 0.000 0.443 43 L N -0.593 120.443 121.223 -0.311 0.000 2.191 43 L HA -0.117 4.242 4.340 0.032 0.000 0.212 43 L C 2.695 179.498 176.870 -0.113 0.000 1.103 43 L CA 0.840 55.591 54.840 -0.148 0.000 0.769 43 L CB -0.583 41.448 42.059 -0.047 0.000 0.908 43 L HN 0.506 nan 8.230 nan 0.000 0.438 44 G N -0.074 108.645 108.800 -0.134 0.000 2.403 44 G HA2 -0.182 3.797 3.960 0.032 0.000 0.216 44 G HA3 -0.182 3.797 3.960 0.032 0.000 0.216 44 G C 1.674 176.476 174.900 -0.164 0.000 1.154 44 G CA 0.236 45.261 45.100 -0.126 0.000 0.784 44 G HN 0.299 nan 8.290 nan 0.000 0.538 45 K N -0.099 120.155 120.400 -0.244 0.000 2.217 45 K HA 0.130 4.470 4.320 0.032 0.000 0.202 45 K C 2.316 178.838 176.600 -0.131 0.000 1.051 45 K CA 0.360 56.517 56.287 -0.217 0.000 0.952 45 K CB -0.124 32.209 32.500 -0.280 0.000 0.736 45 K HN 0.319 nan 8.250 nan 0.000 0.453 46 I N 0.710 121.210 120.570 -0.116 0.000 2.076 46 I HA -0.177 4.012 4.170 0.032 0.000 0.237 46 I C 1.259 177.354 176.117 -0.037 0.000 1.059 46 I CA 1.120 62.383 61.300 -0.062 0.000 1.317 46 I CB -0.194 37.785 38.000 -0.035 0.000 1.037 46 I HN 0.121 nan 8.210 nan 0.000 0.398 47 G N 1.028 109.809 108.800 -0.031 0.000 2.728 47 G HA2 0.241 4.220 3.960 0.032 0.000 0.296 47 G HA3 0.241 4.220 3.960 0.032 0.000 0.296 47 G C -1.518 173.375 174.900 -0.012 0.000 1.401 47 G CA -0.335 44.746 45.100 -0.033 0.000 1.007 47 G HN 0.019 nan 8.290 nan 0.000 0.527 48 D N 1.996 122.396 120.400 -0.000 0.000 2.249 48 D HA 0.131 4.790 4.640 0.032 0.000 0.246 48 D C 1.059 177.366 176.300 0.012 0.000 1.114 48 D CA -0.357 53.649 54.000 0.010 0.000 0.854 48 D CB 1.705 42.519 40.800 0.023 0.000 1.132 48 D HN 0.486 nan 8.370 nan 0.000 0.461 49 E N 2.339 122.545 120.200 0.010 0.000 2.331 49 E HA -0.173 4.196 4.350 0.032 0.000 0.199 49 E C 1.603 178.212 176.600 0.014 0.000 1.008 49 E CA 0.603 57.009 56.400 0.010 0.000 0.843 49 E CB 0.273 29.977 29.700 0.008 0.000 0.761 49 E HN 0.404 nan 8.360 nan 0.000 0.507 50 R N 0.247 120.757 120.500 0.018 0.000 2.152 50 R HA -0.080 4.279 4.340 0.032 0.000 0.232 50 R C 2.075 178.391 176.300 0.026 0.000 1.117 50 R CA 1.016 57.129 56.100 0.021 0.000 0.981 50 R CB -0.101 30.214 30.300 0.025 0.000 0.870 50 R HN 0.085 nan 8.270 nan 0.000 0.451 51 A N 0.354 123.190 122.820 0.028 0.000 2.206 51 A HA 0.018 4.357 4.320 0.032 0.000 0.211 51 A C 2.092 179.691 177.584 0.026 0.000 1.158 51 A CA 0.354 52.410 52.037 0.032 0.000 0.761 51 A CB -0.048 18.971 19.000 0.032 0.000 0.801 51 A HN 0.063 nan 8.150 nan 0.000 0.473 52 V N 0.466 120.392 119.914 0.020 0.000 2.231 52 V HA -0.324 3.815 4.120 0.032 0.000 0.248 52 V C 2.425 178.530 176.094 0.020 0.000 1.054 52 V CA 2.523 64.833 62.300 0.017 0.000 1.015 52 V CB -0.731 31.100 31.823 0.013 0.000 0.638 52 V HN 0.662 nan 8.190 nan 0.000 0.444 53 E N -0.439 119.773 120.200 0.020 0.000 2.150 53 E HA -0.144 4.225 4.350 0.032 0.000 0.193 53 E C -0.272 176.343 176.600 0.025 0.000 0.985 53 E CA 1.310 57.722 56.400 0.021 0.000 0.814 53 E CB -0.899 28.812 29.700 0.018 0.000 0.752 53 E HN 0.584 nan 8.360 nan 0.000 0.466 54 P HA -0.105 nan 4.420 nan 0.000 0.218 54 P C 1.391 178.714 177.300 0.039 0.000 1.152 54 P CA 0.898 64.019 63.100 0.036 0.000 0.826 54 P CB 0.042 31.767 31.700 0.041 0.000 0.790 55 L N -1.284 119.961 121.223 0.037 0.000 2.083 55 L HA -0.150 4.210 4.340 0.032 0.000 0.209 55 L C 2.377 179.268 176.870 0.035 0.000 1.083 55 L CA 1.273 56.136 54.840 0.038 0.000 0.752 55 L CB -0.758 41.319 42.059 0.031 0.000 0.899 55 L HN -0.092 nan 8.230 nan 0.000 0.433 56 I N -0.150 120.437 120.570 0.029 0.000 2.226 56 I HA -0.333 3.856 4.170 0.032 0.000 0.245 56 I C 2.661 178.795 176.117 0.029 0.000 1.100 56 I CA 1.377 62.692 61.300 0.026 0.000 1.374 56 I CB -0.233 37.780 38.000 0.021 0.000 1.057 56 I HN 0.206 nan 8.210 nan 0.000 0.413 57 K N 1.056 121.474 120.400 0.031 0.000 2.097 57 K HA -0.167 4.172 4.320 0.032 0.000 0.206 57 K C 2.040 178.664 176.600 0.040 0.000 1.049 57 K CA 1.392 57.699 56.287 0.033 0.000 0.933 57 K CB -0.096 32.424 32.500 0.032 0.000 0.717 57 K HN 0.327 nan 8.250 nan 0.000 0.442 58 A N 0.746 123.594 122.820 0.047 0.000 2.168 58 A HA -0.024 4.315 4.320 0.032 0.000 0.215 58 A C 1.765 179.383 177.584 0.057 0.000 1.152 58 A CA 0.663 52.736 52.037 0.059 0.000 0.716 58 A CB -0.389 18.653 19.000 0.070 0.000 0.794 58 A HN 0.303 nan 8.150 nan 0.000 0.465 59 L N -1.311 119.939 121.223 0.045 0.000 2.549 59 L HA -0.083 4.276 4.340 0.032 0.000 0.229 59 L C 1.697 178.590 176.870 0.039 0.000 1.158 59 L CA 1.050 55.913 54.840 0.039 0.000 0.842 59 L CB -0.179 41.898 42.059 0.030 0.000 0.952 59 L HN 0.339 nan 8.230 nan 0.000 0.452 60 K N -1.188 119.237 120.400 0.041 0.000 2.387 60 K HA 0.072 4.411 4.320 0.032 0.000 0.203 60 K C 0.292 176.919 176.600 0.045 0.000 1.030 60 K CA -0.293 56.017 56.287 0.038 0.000 1.099 60 K CB 0.414 32.934 32.500 0.032 0.000 0.863 60 K HN 0.103 nan 8.250 nan 0.000 0.529 61 D N 1.916 122.350 120.400 0.057 0.000 2.423 61 D HA -0.067 4.592 4.640 0.032 0.000 0.238 61 D C 0.500 176.838 176.300 0.064 0.000 1.142 61 D CA 0.657 54.698 54.000 0.068 0.000 0.884 61 D CB 1.009 41.862 40.800 0.090 0.000 1.199 61 D HN 0.148 nan 8.370 nan 0.000 0.438 62 E N 1.045 121.282 120.200 0.062 0.000 2.204 62 E HA -0.152 4.217 4.350 0.032 0.000 0.194 62 E C -0.007 176.623 176.600 0.050 0.000 0.989 62 E CA 0.531 56.961 56.400 0.050 0.000 0.824 62 E CB 0.161 29.889 29.700 0.045 0.000 0.756 62 E HN 0.402 nan 8.360 nan 0.000 0.477 63 D N -0.884 119.559 120.400 0.072 0.000 2.280 63 D HA 0.188 4.847 4.640 0.032 0.000 0.243 63 D C 0.618 176.988 176.300 0.115 0.000 1.129 63 D CA 0.063 54.108 54.000 0.076 0.000 0.848 63 D CB 1.371 42.235 40.800 0.107 0.000 1.107 63 D HN -0.004 nan 8.370 nan 0.000 0.471 64 A N 3.962 126.845 122.820 0.104 0.000 1.940 64 A HA -0.160 4.179 4.320 0.032 0.000 0.219 64 A C 1.955 179.631 177.584 0.153 0.000 1.176 64 A CA 1.006 53.110 52.037 0.112 0.000 0.631 64 A CB -1.164 17.895 19.000 0.098 0.000 0.814 64 A HN 0.887 nan 8.150 nan 0.000 0.446 65 W N 0.089 121.393 121.300 0.007 0.000 2.335 65 W HA -0.229 4.442 4.660 0.019 0.000 0.311 65 W C 2.368 178.897 176.519 0.016 0.000 1.213 65 W CA 2.678 60.023 57.345 -0.000 0.000 1.274 65 W CB -0.171 29.283 29.460 -0.009 0.000 1.148 65 W HN 0.218 nan 8.180 nan 0.000 0.498 66 V N 1.580 121.774 119.914 0.466 0.000 2.427 66 V HA -0.239 3.901 4.120 0.032 0.000 0.248 66 V C 2.287 178.483 176.094 0.171 0.000 1.051 66 V CA 2.180 64.693 62.300 0.354 0.000 1.048 66 V CB -0.492 31.491 31.823 0.267 0.000 0.666 66 V HN 0.208 nan 8.190 nan 0.000 0.456 67 R N -0.095 120.478 120.500 0.122 0.000 2.094 67 R HA -0.221 4.138 4.340 0.032 0.000 0.239 67 R C 2.597 178.913 176.300 0.027 0.000 1.137 67 R CA 2.237 58.377 56.100 0.068 0.000 0.943 67 R CB -0.675 29.661 30.300 0.060 0.000 0.850 67 R HN 0.530 nan 8.270 nan 0.000 0.433 68 R N 0.822 121.314 120.500 -0.013 0.000 2.080 68 R HA -0.146 4.213 4.340 0.032 0.000 0.236 68 R C 2.330 178.552 176.300 -0.130 0.000 1.137 68 R CA 1.674 57.723 56.100 -0.085 0.000 0.943 68 R CB -0.365 29.836 30.300 -0.165 0.000 0.846 68 R HN 0.265 nan 8.270 nan 0.000 0.431 69 A N 0.667 123.367 122.820 -0.199 0.000 1.917 69 A HA -0.194 4.146 4.320 0.032 0.000 0.219 69 A C 2.371 179.960 177.584 0.008 0.000 1.182 69 A CA 1.998 53.963 52.037 -0.120 0.000 0.633 69 A CB -0.911 18.104 19.000 0.026 0.000 0.819 69 A HN 0.594 nan 8.150 nan 0.000 0.448 70 A N -0.375 122.466 122.820 0.035 0.000 1.898 70 A HA 0.193 4.532 4.320 0.032 0.000 0.216 70 A C 2.523 180.118 177.584 0.019 0.000 1.181 70 A CA 2.076 54.138 52.037 0.041 0.000 0.620 70 A CB -1.022 18.010 19.000 0.054 0.000 0.819 70 A HN 1.077 nan 8.150 nan 0.000 0.442 71 A N -0.126 122.700 122.820 0.009 0.000 1.877 71 A HA -0.226 4.113 4.320 0.032 0.000 0.216 71 A C 1.983 179.569 177.584 0.002 0.000 1.186 71 A CA 1.876 53.917 52.037 0.007 0.000 0.620 71 A CB -0.690 18.314 19.000 0.007 0.000 0.822 71 A HN 0.615 nan 8.150 nan 0.000 0.443 72 D N 0.113 120.507 120.400 -0.010 0.000 2.123 72 D HA -0.133 4.526 4.640 0.032 0.000 0.196 72 D C 2.098 178.392 176.300 -0.010 0.000 0.992 72 D CA 1.531 55.524 54.000 -0.011 0.000 0.833 72 D CB -0.092 40.691 40.800 -0.028 0.000 0.954 72 D HN 0.331 nan 8.370 nan 0.000 0.455 73 A N 1.031 123.846 122.820 -0.008 0.000 1.877 73 A HA -0.109 4.230 4.320 0.032 0.000 0.216 73 A C 2.619 180.198 177.584 -0.008 0.000 1.186 73 A CA 0.915 52.943 52.037 -0.015 0.000 0.620 73 A CB -0.900 18.094 19.000 -0.009 0.000 0.822 73 A HN 0.338 nan 8.150 nan 0.000 0.443 74 L N -0.573 120.652 121.223 0.003 0.000 2.079 74 L HA -0.189 4.170 4.340 0.032 0.000 0.210 74 L C 2.799 179.672 176.870 0.006 0.000 1.081 74 L CA 1.182 56.026 54.840 0.006 0.000 0.752 74 L CB -0.720 41.345 42.059 0.011 0.000 0.896 74 L HN 0.519 nan 8.230 nan 0.000 0.433 75 G N -1.215 107.590 108.800 0.007 0.000 2.418 75 G HA2 -0.239 3.741 3.960 0.032 0.000 0.217 75 G HA3 -0.239 3.741 3.960 0.032 0.000 0.217 75 G C 1.481 176.386 174.900 0.008 0.000 1.158 75 G CA 0.292 45.399 45.100 0.012 0.000 0.771 75 G HN 0.394 nan 8.290 nan 0.000 0.545 76 Q N -0.286 119.513 119.800 -0.000 0.000 2.124 76 Q HA 0.002 4.362 4.340 0.032 0.000 0.202 76 Q C 2.592 178.589 176.000 -0.006 0.000 0.977 76 Q CA 0.927 56.727 55.803 -0.006 0.000 0.850 76 Q CB -0.156 28.569 28.738 -0.022 0.000 0.901 76 Q HN 0.537 nan 8.270 nan 0.000 0.429 77 I N -0.784 119.783 120.570 -0.006 0.000 2.286 77 I HA -0.104 4.086 4.170 0.032 0.000 0.245 77 I C 1.442 177.560 176.117 0.001 0.000 1.104 77 I CA 1.039 62.337 61.300 -0.004 0.000 1.397 77 I CB -0.160 37.838 38.000 -0.002 0.000 1.072 77 I HN 0.436 nan 8.210 nan 0.000 0.417 78 G N 0.895 109.697 108.800 0.004 0.000 2.141 78 G HA2 -0.230 3.750 3.960 0.032 0.000 0.231 78 G HA3 -0.230 3.750 3.960 0.032 0.000 0.231 78 G C 0.084 174.987 174.900 0.005 0.000 0.984 78 G CA 0.018 45.121 45.100 0.005 0.000 0.660 78 G HN 0.399 nan 8.290 nan 0.000 0.525 79 D N 0.756 121.159 120.400 0.005 0.000 2.348 79 D HA 0.202 4.861 4.640 0.032 0.000 0.253 79 D C 1.464 177.767 176.300 0.006 0.000 1.161 79 D CA -0.077 53.926 54.000 0.006 0.000 0.876 79 D CB 0.782 41.586 40.800 0.007 0.000 1.160 79 D HN 0.224 nan 8.370 nan 0.000 0.459 80 E N 4.874 125.077 120.200 0.005 0.000 2.171 80 E HA -0.252 4.117 4.350 0.032 0.000 0.197 80 E C 1.329 177.932 176.600 0.006 0.000 0.997 80 E CA 1.059 57.462 56.400 0.005 0.000 0.810 80 E CB 0.075 29.777 29.700 0.003 0.000 0.738 80 E HN 0.545 nan 8.360 nan 0.000 0.467 81 R N -0.135 120.369 120.500 0.006 0.000 2.170 81 R HA -0.115 4.244 4.340 0.032 0.000 0.242 81 R C 2.290 178.596 176.300 0.008 0.000 1.145 81 R CA 1.243 57.347 56.100 0.007 0.000 0.984 81 R CB -0.334 29.971 30.300 0.008 0.000 0.869 81 R HN 0.188 nan 8.270 nan 0.000 0.455 82 A N 0.282 123.108 122.820 0.009 0.000 2.169 82 A HA 0.024 4.363 4.320 0.032 0.000 0.212 82 A C 2.126 179.715 177.584 0.009 0.000 1.153 82 A CA 0.404 52.447 52.037 0.010 0.000 0.756 82 A CB 0.026 19.033 19.000 0.011 0.000 0.813 82 A HN 0.072 nan 8.150 nan 0.000 0.471 83 V N -0.037 119.882 119.914 0.007 0.000 2.237 83 V HA -0.230 3.909 4.120 0.032 0.000 0.245 83 V C 2.635 178.732 176.094 0.005 0.000 1.046 83 V CA 2.400 64.703 62.300 0.006 0.000 1.007 83 V CB -0.560 31.265 31.823 0.004 0.000 0.638 83 V HN 0.634 nan 8.190 nan 0.000 0.445 84 E N 0.171 120.374 120.200 0.005 0.000 2.058 84 E HA -0.157 4.212 4.350 0.032 0.000 0.194 84 E C -0.069 176.534 176.600 0.006 0.000 0.997 84 E CA 1.980 58.383 56.400 0.004 0.000 0.801 84 E CB -1.429 28.274 29.700 0.004 0.000 0.746 84 E HN 0.454 nan 8.360 nan 0.000 0.450 85 P HA -0.109 nan 4.420 nan 0.000 0.217 85 P C 1.273 178.579 177.300 0.010 0.000 1.150 85 P CA 1.127 64.233 63.100 0.010 0.000 0.832 85 P CB -0.036 31.671 31.700 0.013 0.000 0.787 86 L N -1.468 119.760 121.223 0.009 0.000 2.109 86 L HA -0.107 4.252 4.340 0.032 0.000 0.207 86 L C 2.422 179.295 176.870 0.005 0.000 1.086 86 L CA 1.041 55.886 54.840 0.009 0.000 0.760 86 L CB -0.743 41.322 42.059 0.010 0.000 0.910 86 L HN -0.086 nan 8.230 nan 0.000 0.437 87 I N -0.013 120.559 120.570 0.003 0.000 2.194 87 I HA -0.349 3.840 4.170 0.032 0.000 0.246 87 I C 2.543 178.659 176.117 -0.002 0.000 1.093 87 I CA 1.557 62.857 61.300 -0.000 0.000 1.355 87 I CB -0.315 37.685 38.000 -0.001 0.000 1.046 87 I HN 0.264 nan 8.210 nan 0.000 0.413 88 K N 0.735 121.136 120.400 0.001 0.000 2.097 88 K HA -0.106 4.233 4.320 0.032 0.000 0.205 88 K C 2.153 178.753 176.600 0.001 0.000 1.050 88 K CA 1.364 57.651 56.287 0.001 0.000 0.938 88 K CB -0.218 32.285 32.500 0.005 0.000 0.718 88 K HN 0.298 nan 8.250 nan 0.000 0.442 89 A N 1.211 124.033 122.820 0.003 0.000 2.178 89 A HA -0.092 4.247 4.320 0.032 0.000 0.218 89 A C 1.857 179.438 177.584 -0.004 0.000 1.157 89 A CA 0.980 53.019 52.037 0.004 0.000 0.689 89 A CB -0.549 18.457 19.000 0.010 0.000 0.787 89 A HN 0.193 nan 8.150 nan 0.000 0.465 90 L N -1.028 120.190 121.223 -0.010 0.000 2.549 90 L HA -0.053 4.307 4.340 0.032 0.000 0.229 90 L C 1.232 178.084 176.870 -0.029 0.000 1.158 90 L CA 0.667 55.494 54.840 -0.022 0.000 0.842 90 L CB -0.066 41.980 42.059 -0.022 0.000 0.952 90 L HN 0.155 nan 8.230 nan 0.000 0.452 91 K N -0.611 119.777 120.400 -0.020 0.000 2.440 91 K HA 0.154 4.493 4.320 0.032 0.000 0.206 91 K C -0.035 176.555 176.600 -0.016 0.000 1.025 91 K CA -0.084 56.190 56.287 -0.021 0.000 1.135 91 K CB -0.008 32.483 32.500 -0.014 0.000 0.856 91 K HN 0.160 nan 8.250 nan 0.000 0.502 92 D N 2.317 122.709 120.400 -0.012 0.000 2.423 92 D HA -0.073 4.586 4.640 0.032 0.000 0.238 92 D C 1.028 177.325 176.300 -0.006 0.000 1.142 92 D CA 0.356 54.355 54.000 -0.001 0.000 0.884 92 D CB 1.179 41.984 40.800 0.009 0.000 1.199 92 D HN 0.312 nan 8.370 nan 0.000 0.438 93 E N 1.944 122.147 120.200 0.005 0.000 2.268 93 E HA -0.138 4.231 4.350 0.032 0.000 0.195 93 E C 0.280 176.888 176.600 0.014 0.000 0.995 93 E CA 0.475 56.879 56.400 0.005 0.000 0.836 93 E CB 0.228 29.936 29.700 0.013 0.000 0.763 93 E HN 0.301 nan 8.360 nan 0.000 0.491 94 D N 0.247 120.665 120.400 0.031 0.000 2.274 94 D HA 0.100 4.759 4.640 0.032 0.000 0.239 94 D C 0.826 177.151 176.300 0.042 0.000 1.104 94 D CA -0.058 53.981 54.000 0.064 0.000 0.840 94 D CB 1.581 42.441 40.800 0.100 0.000 1.100 94 D HN 0.132 nan 8.370 nan 0.000 0.477 95 G N 2.932 111.739 108.800 0.011 0.000 2.422 95 G HA2 -0.268 3.712 3.960 0.032 0.000 0.218 95 G HA3 -0.268 3.712 3.960 0.032 0.000 0.218 95 G C 1.157 176.024 174.900 -0.055 0.000 1.146 95 G CA 0.262 45.296 45.100 -0.111 0.000 0.769 95 G HN 0.622 nan 8.290 nan 0.000 0.547 96 W N 0.055 121.461 121.300 0.176 0.000 2.467 96 W HA 0.062 4.736 4.660 0.024 0.000 0.275 96 W C 2.677 179.189 176.519 -0.012 0.000 1.239 96 W CA 0.843 58.216 57.345 0.046 0.000 1.266 96 W CB -0.307 29.090 29.460 -0.106 0.000 1.112 96 W HN 0.102 nan 8.180 nan 0.000 0.576 97 V N 0.620 120.629 119.914 0.157 0.000 2.591 97 V HA -0.111 4.029 4.120 0.032 0.000 0.249 97 V C 2.162 178.278 176.094 0.038 0.000 1.053 97 V CA 1.429 63.773 62.300 0.073 0.000 1.068 97 V CB -0.288 31.564 31.823 0.048 0.000 0.689 97 V HN 0.119 nan 8.190 nan 0.000 0.462 98 R N -0.121 120.385 120.500 0.010 0.000 2.091 98 R HA -0.179 4.180 4.340 0.032 0.000 0.238 98 R C 2.543 178.827 176.300 -0.028 0.000 1.136 98 R CA 1.943 58.024 56.100 -0.031 0.000 0.959 98 R CB -0.619 29.631 30.300 -0.084 0.000 0.856 98 R HN 0.636 nan 8.270 nan 0.000 0.437 99 Q N 0.759 120.549 119.800 -0.016 0.000 2.050 99 Q HA -0.127 4.232 4.340 0.032 0.000 0.202 99 Q C 1.912 177.939 176.000 0.045 0.000 0.980 99 Q CA 1.942 57.751 55.803 0.009 0.000 0.840 99 Q CB -0.008 28.771 28.738 0.069 0.000 0.898 99 Q HN 0.212 nan 8.270 nan 0.000 0.424 100 S N 0.636 116.373 115.700 0.062 0.000 2.383 100 S HA -0.068 4.421 4.470 0.032 0.000 0.227 100 S C 1.973 176.589 174.600 0.027 0.000 1.026 100 S CA 0.935 59.159 58.200 0.040 0.000 0.981 100 S CB -0.284 62.927 63.200 0.019 0.000 0.818 100 S HN 0.563 nan 8.310 nan 0.000 0.472 101 A N 1.746 124.577 122.820 0.020 0.000 1.877 101 A HA 0.060 4.399 4.320 0.032 0.000 0.216 101 A C 2.363 179.958 177.584 0.018 0.000 1.186 101 A CA 1.765 53.810 52.037 0.014 0.000 0.620 101 A CB -1.168 17.835 19.000 0.006 0.000 0.822 101 A HN 0.511 nan 8.150 nan 0.000 0.443 102 A N -0.502 122.327 122.820 0.016 0.000 1.865 102 A HA -0.047 4.292 4.320 0.032 0.000 0.217 102 A C 2.246 179.865 177.584 0.057 0.000 1.191 102 A CA 1.946 53.999 52.037 0.027 0.000 0.623 102 A CB -1.182 17.828 19.000 0.018 0.000 0.826 102 A HN 0.442 nan 8.150 nan 0.000 0.444 103 V N -0.001 119.955 119.914 0.068 0.000 2.282 103 V HA -0.329 3.810 4.120 0.032 0.000 0.249 103 V C 3.083 179.226 176.094 0.081 0.000 1.057 103 V CA 2.260 64.619 62.300 0.098 0.000 1.032 103 V CB -1.377 30.486 31.823 0.066 0.000 0.645 103 V HN 0.654 nan 8.190 nan 0.000 0.447 104 A N -0.504 122.346 122.820 0.049 0.000 1.908 104 A HA -0.198 4.141 4.320 0.032 0.000 0.218 104 A C 2.215 179.820 177.584 0.034 0.000 1.181 104 A CA 2.033 54.091 52.037 0.036 0.000 0.627 104 A CB -0.594 18.419 19.000 0.023 0.000 0.818 104 A HN 0.522 nan 8.150 nan 0.000 0.445 105 L N -0.840 120.402 121.223 0.031 0.000 2.141 105 L HA -0.109 4.251 4.340 0.032 0.000 0.209 105 L C 2.777 179.660 176.870 0.022 0.000 1.094 105 L CA 0.904 55.757 54.840 0.021 0.000 0.763 105 L CB -0.630 41.438 42.059 0.015 0.000 0.908 105 L HN 0.510 nan 8.230 nan 0.000 0.437 106 G N -0.968 107.856 108.800 0.039 0.000 2.404 106 G HA2 -0.234 3.746 3.960 0.032 0.000 0.215 106 G HA3 -0.234 3.746 3.960 0.032 0.000 0.215 106 G C 1.465 176.380 174.900 0.025 0.000 1.174 106 G CA 0.256 45.372 45.100 0.027 0.000 0.780 106 G HN 0.349 nan 8.290 nan 0.000 0.537 107 Q N -0.186 119.646 119.800 0.053 0.000 2.061 107 Q HA -0.064 4.295 4.340 0.032 0.000 0.204 107 Q C 2.595 178.608 176.000 0.021 0.000 0.984 107 Q CA 1.236 57.065 55.803 0.044 0.000 0.846 107 Q CB -0.239 28.529 28.738 0.050 0.000 0.902 107 Q HN 0.523 nan 8.270 nan 0.000 0.421 108 I N -0.696 119.884 120.570 0.017 0.000 2.286 108 I HA -0.166 4.023 4.170 0.032 0.000 0.248 108 I C 1.574 177.693 176.117 0.003 0.000 1.115 108 I CA 1.093 62.398 61.300 0.009 0.000 1.392 108 I CB -0.319 37.686 38.000 0.009 0.000 1.065 108 I HN 0.509 nan 8.210 nan 0.000 0.418 109 G N 0.602 109.401 108.800 -0.001 0.000 2.179 109 G HA2 -0.281 3.698 3.960 0.032 0.000 0.260 109 G HA3 -0.281 3.698 3.960 0.032 0.000 0.260 109 G C 0.225 175.119 174.900 -0.009 0.000 0.977 109 G CA 0.291 45.385 45.100 -0.010 0.000 0.641 109 G HN 0.421 nan 8.290 nan 0.000 0.533 110 D N 1.069 121.466 120.400 -0.005 0.000 2.383 110 D HA 0.245 4.905 4.640 0.032 0.000 0.252 110 D C 1.672 177.969 176.300 -0.006 0.000 1.166 110 D CA -0.198 53.800 54.000 -0.004 0.000 0.879 110 D CB 0.590 41.389 40.800 -0.001 0.000 1.164 110 D HN 0.384 nan 8.370 nan 0.000 0.462 111 E N 3.709 123.905 120.200 -0.007 0.000 2.333 111 E HA -0.181 4.188 4.350 0.032 0.000 0.198 111 E C 1.496 178.092 176.600 -0.007 0.000 1.007 111 E CA 0.548 56.943 56.400 -0.009 0.000 0.845 111 E CB -0.059 29.636 29.700 -0.009 0.000 0.766 111 E HN 0.544 nan 8.360 nan 0.000 0.507 112 R N 0.802 121.299 120.500 -0.005 0.000 2.285 112 R HA 0.013 4.372 4.340 0.032 0.000 0.213 112 R C 2.064 178.361 176.300 -0.005 0.000 1.068 112 R CA 0.957 57.055 56.100 -0.004 0.000 1.004 112 R CB -0.188 30.110 30.300 -0.003 0.000 0.873 112 R HN 0.128 nan 8.270 nan 0.000 0.467 113 A N 0.303 123.120 122.820 -0.005 0.000 2.132 113 A HA 0.048 4.388 4.320 0.032 0.000 0.213 113 A C 2.106 179.686 177.584 -0.007 0.000 1.154 113 A CA 0.270 52.305 52.037 -0.004 0.000 0.753 113 A CB -0.004 18.994 19.000 -0.002 0.000 0.826 113 A HN 0.086 nan 8.150 nan 0.000 0.469 114 V N 0.484 120.392 119.914 -0.009 0.000 2.255 114 V HA -0.257 3.882 4.120 0.032 0.000 0.247 114 V C 2.614 178.702 176.094 -0.010 0.000 1.051 114 V CA 2.329 64.622 62.300 -0.011 0.000 1.018 114 V CB -0.576 31.240 31.823 -0.012 0.000 0.641 114 V HN 0.519 nan 8.190 nan 0.000 0.445 115 E N -0.558 119.637 120.200 -0.009 0.000 2.051 115 E HA -0.144 4.225 4.350 0.032 0.000 0.192 115 E C 0.327 176.921 176.600 -0.010 0.000 0.991 115 E CA 1.654 58.048 56.400 -0.009 0.000 0.799 115 E CB -1.764 27.931 29.700 -0.008 0.000 0.748 115 E HN 0.507 nan 8.360 nan 0.000 0.449 116 P HA -0.099 nan 4.420 nan 0.000 0.216 116 P C 1.627 178.919 177.300 -0.013 0.000 1.150 116 P CA 0.989 64.082 63.100 -0.011 0.000 0.837 116 P CB -0.077 31.618 31.700 -0.009 0.000 0.786 117 L N -1.665 119.552 121.223 -0.010 0.000 2.156 117 L HA -0.111 4.249 4.340 0.032 0.000 0.208 117 L C 2.356 179.220 176.870 -0.009 0.000 1.095 117 L CA 1.011 55.846 54.840 -0.008 0.000 0.770 117 L CB -0.659 41.399 42.059 -0.003 0.000 0.914 117 L HN -0.060 nan 8.230 nan 0.000 0.439 118 I N -0.073 120.491 120.570 -0.010 0.000 2.179 118 I HA -0.309 3.880 4.170 0.032 0.000 0.242 118 I C 2.495 178.605 176.117 -0.013 0.000 1.088 118 I CA 1.456 62.751 61.300 -0.009 0.000 1.357 118 I CB -0.203 37.791 38.000 -0.009 0.000 1.051 118 I HN 0.189 nan 8.210 nan 0.000 0.409 119 K N 0.659 121.050 120.400 -0.015 0.000 2.147 119 K HA -0.099 4.241 4.320 0.032 0.000 0.205 119 K C 2.079 178.662 176.600 -0.028 0.000 1.049 119 K CA 1.301 57.576 56.287 -0.020 0.000 0.936 119 K CB -0.195 32.294 32.500 -0.019 0.000 0.722 119 K HN 0.311 nan 8.250 nan 0.000 0.446 120 A N 1.165 123.967 122.820 -0.030 0.000 2.121 120 A HA -0.050 4.290 4.320 0.032 0.000 0.218 120 A C 1.891 179.449 177.584 -0.044 0.000 1.154 120 A CA 0.755 52.766 52.037 -0.045 0.000 0.679 120 A CB -0.469 18.505 19.000 -0.044 0.000 0.795 120 A HN 0.174 nan 8.150 nan 0.000 0.458 121 L N -1.069 120.139 121.223 -0.025 0.000 2.353 121 L HA -0.127 4.233 4.340 0.032 0.000 0.220 121 L C 1.512 178.369 176.870 -0.022 0.000 1.133 121 L CA 1.166 55.997 54.840 -0.015 0.000 0.798 121 L CB -0.144 41.914 42.059 -0.001 0.000 0.922 121 L HN 0.313 nan 8.230 nan 0.000 0.445 122 K N -0.643 119.737 120.400 -0.033 0.000 2.514 122 K HA 0.113 4.453 4.320 0.032 0.000 0.207 122 K C -0.221 176.344 176.600 -0.058 0.000 1.035 122 K CA -0.251 56.014 56.287 -0.036 0.000 1.113 122 K CB 0.252 32.736 32.500 -0.027 0.000 0.846 122 K HN 0.105 nan 8.250 nan 0.000 0.491 123 D N 2.241 122.591 120.400 -0.084 0.000 2.423 123 D HA -0.082 4.578 4.640 0.032 0.000 0.238 123 D C 1.274 177.490 176.300 -0.140 0.000 1.142 123 D CA 0.226 54.150 54.000 -0.126 0.000 0.884 123 D CB 0.933 41.624 40.800 -0.182 0.000 1.199 123 D HN 0.261 nan 8.370 nan 0.000 0.438 124 E N 1.405 121.518 120.200 -0.145 0.000 2.265 124 E HA -0.145 4.224 4.350 0.032 0.000 0.196 124 E C -0.320 176.165 176.600 -0.192 0.000 0.996 124 E CA 0.600 56.923 56.400 -0.129 0.000 0.832 124 E CB 0.082 29.721 29.700 -0.102 0.000 0.756 124 E HN 0.354 nan 8.360 nan 0.000 0.491 125 D N 0.997 121.174 120.400 -0.372 0.000 2.274 125 D HA -0.004 4.656 4.640 0.032 0.000 0.239 125 D C 0.896 176.775 176.300 -0.701 0.000 1.104 125 D CA -0.562 53.015 54.000 -0.705 0.000 0.840 125 D CB 0.444 40.420 40.800 -1.372 0.000 1.100 125 D HN 0.307 nan 8.370 nan 0.000 0.477 126 W N 3.898 124.917 121.300 -0.468 0.000 2.338 126 W HA -0.265 4.418 4.660 0.039 0.000 0.304 126 W C 1.249 177.647 176.519 -0.203 0.000 1.212 126 W CA 0.670 57.877 57.345 -0.230 0.000 1.264 126 W CB -1.214 28.209 29.460 -0.063 0.000 1.142 126 W HN 0.375 nan 8.180 nan 0.000 0.512 127 F N 0.773 120.054 119.950 -1.115 0.000 2.293 127 F HA 0.025 4.569 4.527 0.027 0.000 0.300 127 F C 2.094 177.566 175.800 -0.547 0.000 1.086 127 F CA 0.912 58.267 58.000 -1.076 0.000 1.375 127 F CB -1.573 36.454 39.000 -1.622 0.000 1.045 127 F HN -0.235 nan 8.300 nan 0.000 0.516 128 V N 1.423 120.884 119.914 -0.755 0.000 2.323 128 V HA -0.196 3.943 4.120 0.032 0.000 0.244 128 V C 2.608 178.584 176.094 -0.196 0.000 1.041 128 V CA 1.839 63.900 62.300 -0.398 0.000 1.025 128 V CB -0.727 30.817 31.823 -0.466 0.000 0.656 128 V HN 0.280 nan 8.190 nan 0.000 0.451 129 R N -0.119 120.272 120.500 -0.182 0.000 2.103 129 R HA -0.152 4.207 4.340 0.032 0.000 0.242 129 R C 2.258 178.577 176.300 0.032 0.000 1.142 129 R CA 1.799 57.871 56.100 -0.047 0.000 0.960 129 R CB -0.587 29.706 30.300 -0.011 0.000 0.858 129 R HN 0.435 nan 8.270 nan 0.000 0.439 130 I N 0.711 121.323 120.570 0.069 0.000 2.179 130 I HA -0.280 3.910 4.170 0.032 0.000 0.242 130 I C 2.661 178.847 176.117 0.116 0.000 1.088 130 I CA 1.346 62.728 61.300 0.136 0.000 1.357 130 I CB -0.417 37.705 38.000 0.204 0.000 1.051 130 I HN 0.203 nan 8.210 nan 0.000 0.409 131 A N 0.582 123.437 122.820 0.059 0.000 1.902 131 A HA -0.157 4.182 4.320 0.032 0.000 0.217 131 A C 2.519 180.172 177.584 0.116 0.000 1.181 131 A CA 1.808 53.896 52.037 0.085 0.000 0.623 131 A CB -0.786 18.234 19.000 0.034 0.000 0.818 131 A HN 0.445 nan 8.150 nan 0.000 0.443 132 A N -0.100 122.755 122.820 0.057 0.000 1.902 132 A HA 0.170 4.510 4.320 0.032 0.000 0.217 132 A C 2.519 180.143 177.584 0.066 0.000 1.181 132 A CA 2.081 54.145 52.037 0.044 0.000 0.623 132 A CB -1.052 17.951 19.000 0.005 0.000 0.818 132 A HN 1.046 nan 8.150 nan 0.000 0.443 133 A N -1.149 121.724 122.820 0.088 0.000 1.883 133 A HA -0.085 4.254 4.320 0.032 0.000 0.217 133 A C 2.082 179.736 177.584 0.116 0.000 1.186 133 A CA 1.694 53.788 52.037 0.094 0.000 0.624 133 A CB -0.767 18.303 19.000 0.117 0.000 0.822 133 A HN 0.675 nan 8.150 nan 0.000 0.444 134 F N 0.880 120.847 119.950 0.029 0.000 2.102 134 F HA -0.058 4.487 4.527 0.030 0.000 0.298 134 F C 2.546 178.357 175.800 0.019 0.000 1.105 134 F CA 1.244 59.261 58.000 0.027 0.000 1.239 134 F CB -0.420 38.597 39.000 0.029 0.000 0.991 134 F HN 0.251 nan 8.300 nan 0.000 0.474 135 A N 0.617 123.494 122.820 0.095 0.000 1.908 135 A HA -0.165 4.174 4.320 0.032 0.000 0.218 135 A C 2.299 179.834 177.584 -0.082 0.000 1.181 135 A CA 1.844 53.878 52.037 -0.005 0.000 0.627 135 A CB -1.253 17.783 19.000 0.060 0.000 0.818 135 A HN 0.497 nan 8.150 nan 0.000 0.445 136 L N -0.808 120.388 121.223 -0.046 0.000 2.079 136 L HA -0.155 4.204 4.340 0.032 0.000 0.210 136 L C 2.730 179.549 176.870 -0.086 0.000 1.081 136 L CA 1.091 55.902 54.840 -0.049 0.000 0.752 136 L CB -0.630 41.417 42.059 -0.021 0.000 0.896 136 L HN 0.522 nan 8.230 nan 0.000 0.433 137 G N -1.156 107.563 108.800 -0.136 0.000 2.448 137 G HA2 -0.159 3.820 3.960 0.032 0.000 0.218 137 G HA3 -0.159 3.820 3.960 0.032 0.000 0.218 137 G C 1.483 176.251 174.900 -0.220 0.000 1.135 137 G CA 0.093 45.095 45.100 -0.164 0.000 0.784 137 G HN 0.218 nan 8.290 nan 0.000 0.543 138 E N 0.482 120.496 120.200 -0.311 0.000 2.112 138 E HA 0.042 4.411 4.350 0.032 0.000 0.190 138 E C 2.554 179.073 176.600 -0.135 0.000 0.979 138 E CA 0.252 56.492 56.400 -0.268 0.000 0.814 138 E CB -0.065 29.441 29.700 -0.322 0.000 0.762 138 E HN 0.488 nan 8.360 nan 0.000 0.460 139 I N 0.115 120.623 120.570 -0.104 0.000 2.546 139 I HA -0.107 4.082 4.170 0.032 0.000 0.255 139 I C 1.625 177.711 176.117 -0.052 0.000 1.163 139 I CA 0.887 62.151 61.300 -0.060 0.000 1.457 139 I CB -0.347 37.627 38.000 -0.043 0.000 1.092 139 I HN 0.182 nan 8.210 nan 0.000 0.434 140 G N 1.333 110.097 108.800 -0.060 0.000 2.175 140 G HA2 -0.300 3.679 3.960 0.032 0.000 0.265 140 G HA3 -0.300 3.679 3.960 0.032 0.000 0.265 140 G C 0.216 175.098 174.900 -0.031 0.000 0.979 140 G CA 0.460 45.533 45.100 -0.045 0.000 0.663 140 G HN 0.439 nan 8.290 nan 0.000 0.533 141 D N 0.133 120.515 120.400 -0.029 0.000 2.424 141 D HA 0.218 4.878 4.640 0.032 0.000 0.244 141 D C 1.170 177.458 176.300 -0.020 0.000 1.134 141 D CA -0.103 53.884 54.000 -0.022 0.000 0.881 141 D CB 0.619 41.407 40.800 -0.020 0.000 1.191 141 D HN 0.401 nan 8.370 nan 0.000 0.445 142 E N 1.975 122.165 120.200 -0.017 0.000 2.481 142 E HA -0.021 4.349 4.350 0.032 0.000 0.195 142 E C 1.367 177.957 176.600 -0.017 0.000 1.047 142 E CA 0.054 56.444 56.400 -0.017 0.000 0.867 142 E CB 0.320 30.012 29.700 -0.013 0.000 0.858 142 E HN 0.402 nan 8.360 nan 0.000 0.513 143 R N -0.417 120.074 120.500 -0.015 0.000 2.316 143 R HA 0.056 4.415 4.340 0.032 0.000 0.202 143 R C 1.663 177.954 176.300 -0.015 0.000 1.029 143 R CA 0.742 56.834 56.100 -0.014 0.000 1.018 143 R CB 0.078 30.371 30.300 -0.012 0.000 0.888 143 R HN -0.012 nan 8.270 nan 0.000 0.471 144 A N 0.992 123.801 122.820 -0.017 0.000 2.218 144 A HA 0.111 4.450 4.320 0.032 0.000 0.209 144 A C 2.127 179.700 177.584 -0.019 0.000 1.168 144 A CA 0.033 52.060 52.037 -0.017 0.000 0.804 144 A CB 0.029 19.018 19.000 -0.018 0.000 0.834 144 A HN 0.063 nan 8.150 nan 0.000 0.482 145 V N 0.113 120.013 119.914 -0.024 0.000 2.237 145 V HA -0.217 3.922 4.120 0.032 0.000 0.245 145 V C 2.592 178.668 176.094 -0.031 0.000 1.046 145 V CA 2.195 64.475 62.300 -0.033 0.000 1.007 145 V CB -0.521 31.279 31.823 -0.038 0.000 0.638 145 V HN 0.512 nan 8.190 nan 0.000 0.445 146 E N -0.579 119.606 120.200 -0.024 0.000 2.072 146 E HA -0.128 4.241 4.350 0.032 0.000 0.191 146 E C 0.274 176.866 176.600 -0.013 0.000 0.985 146 E CA 1.501 57.889 56.400 -0.021 0.000 0.801 146 E CB -1.461 28.229 29.700 -0.018 0.000 0.750 146 E HN 0.485 nan 8.360 nan 0.000 0.452 147 P HA -0.126 nan 4.420 nan 0.000 0.215 147 P C 1.636 178.937 177.300 0.002 0.000 1.153 147 P CA 1.065 64.162 63.100 -0.004 0.000 0.853 147 P CB -0.096 31.601 31.700 -0.005 0.000 0.788 148 L N -1.489 119.734 121.223 -0.000 0.000 2.093 148 L HA -0.141 4.218 4.340 0.032 0.000 0.208 148 L C 2.316 179.193 176.870 0.012 0.000 1.085 148 L CA 1.018 55.864 54.840 0.010 0.000 0.755 148 L CB -0.778 41.282 42.059 0.003 0.000 0.904 148 L HN -0.050 nan 8.230 nan 0.000 0.435 149 I N 0.286 120.852 120.570 -0.008 0.000 2.226 149 I HA -0.274 3.915 4.170 0.032 0.000 0.245 149 I C 2.435 178.557 176.117 0.008 0.000 1.100 149 I CA 1.630 62.923 61.300 -0.013 0.000 1.374 149 I CB -0.841 37.141 38.000 -0.031 0.000 1.057 149 I HN 0.312 nan 8.210 nan 0.000 0.413 150 K N 0.822 121.227 120.400 0.008 0.000 2.097 150 K HA -0.084 4.256 4.320 0.032 0.000 0.206 150 K C 2.115 178.733 176.600 0.029 0.000 1.049 150 K CA 1.389 57.685 56.287 0.014 0.000 0.933 150 K CB -0.187 32.317 32.500 0.007 0.000 0.717 150 K HN 0.267 nan 8.250 nan 0.000 0.442 151 A N 1.424 124.264 122.820 0.034 0.000 2.070 151 A HA -0.089 4.250 4.320 0.032 0.000 0.220 151 A C 1.955 179.588 177.584 0.082 0.000 1.159 151 A CA 0.979 53.047 52.037 0.050 0.000 0.656 151 A CB -0.605 18.426 19.000 0.051 0.000 0.800 151 A HN 0.182 nan 8.150 nan 0.000 0.453 152 L N -0.923 120.358 121.223 0.097 0.000 2.450 152 L HA -0.124 4.235 4.340 0.032 0.000 0.224 152 L C 1.461 178.424 176.870 0.155 0.000 1.149 152 L CA 0.828 55.767 54.840 0.166 0.000 0.816 152 L CB -0.229 41.910 42.059 0.133 0.000 0.932 152 L HN 0.184 nan 8.230 nan 0.000 0.449 153 K N -0.720 119.733 120.400 0.089 0.000 2.372 153 K HA 0.123 4.462 4.320 0.032 0.000 0.200 153 K C 0.156 176.781 176.600 0.042 0.000 1.022 153 K CA -0.089 56.237 56.287 0.066 0.000 1.125 153 K CB -0.219 32.306 32.500 0.043 0.000 0.855 153 K HN 0.194 nan 8.250 nan 0.000 0.524 154 D N 2.449 122.874 120.400 0.042 0.000 2.506 154 D HA -0.100 4.559 4.640 0.032 0.000 0.234 154 D C 0.984 177.282 176.300 -0.003 0.000 1.143 154 D CA 0.406 54.419 54.000 0.021 0.000 0.871 154 D CB 1.078 41.898 40.800 0.034 0.000 1.190 154 D HN 0.324 nan 8.370 nan 0.000 0.459 155 E N 2.071 122.262 120.200 -0.015 0.000 2.265 155 E HA -0.151 4.218 4.350 0.032 0.000 0.196 155 E C 0.374 176.928 176.600 -0.077 0.000 0.996 155 E CA 0.465 56.840 56.400 -0.041 0.000 0.832 155 E CB 0.186 29.862 29.700 -0.039 0.000 0.756 155 E HN 0.309 nan 8.360 nan 0.000 0.491 156 D N 0.271 120.631 120.400 -0.066 0.000 2.249 156 D HA 0.081 4.741 4.640 0.032 0.000 0.246 156 D C 0.862 177.093 176.300 -0.116 0.000 1.114 156 D CA 0.037 53.965 54.000 -0.119 0.000 0.854 156 D CB 1.575 42.339 40.800 -0.060 0.000 1.132 156 D HN 0.139 nan 8.370 nan 0.000 0.461 157 G N 3.174 111.853 108.800 -0.202 0.000 2.432 157 G HA2 -0.247 3.732 3.960 0.032 0.000 0.219 157 G HA3 -0.247 3.732 3.960 0.032 0.000 0.219 157 G C 1.032 175.924 174.900 -0.013 0.000 1.135 157 G CA 0.265 45.244 45.100 -0.202 0.000 0.767 157 G HN 0.557 nan 8.290 nan 0.000 0.550 158 W N 0.230 121.428 121.300 -0.171 0.000 2.453 158 W HA 0.073 4.751 4.660 0.030 0.000 0.289 158 W C 2.701 179.233 176.519 0.022 0.000 1.215 158 W CA 0.658 57.963 57.345 -0.066 0.000 1.297 158 W CB -1.122 28.322 29.460 -0.027 0.000 1.113 158 W HN 0.144 nan 8.180 nan 0.000 0.551 159 V N 0.515 120.588 119.914 0.265 0.000 2.591 159 V HA -0.110 4.029 4.120 0.032 0.000 0.249 159 V C 2.268 178.438 176.094 0.126 0.000 1.053 159 V CA 1.519 63.942 62.300 0.205 0.000 1.068 159 V CB -0.358 31.581 31.823 0.193 0.000 0.689 159 V HN 0.044 nan 8.190 nan 0.000 0.462 160 R N -0.211 120.317 120.500 0.048 0.000 2.112 160 R HA -0.280 4.079 4.340 0.032 0.000 0.242 160 R C 2.541 178.917 176.300 0.126 0.000 1.137 160 R CA 2.599 58.709 56.100 0.016 0.000 0.944 160 R CB -0.515 29.613 30.300 -0.287 0.000 0.857 160 R HN 0.656 nan 8.270 nan 0.000 0.435 161 Q N 0.355 120.164 119.800 0.016 0.000 2.096 161 Q HA -0.156 4.204 4.340 0.032 0.000 0.204 161 Q C 1.950 178.075 176.000 0.207 0.000 0.982 161 Q CA 2.483 58.387 55.803 0.169 0.000 0.850 161 Q CB -0.185 28.602 28.738 0.082 0.000 0.901 161 Q HN 0.393 nan 8.270 nan 0.000 0.422 162 S N -0.834 114.968 115.700 0.171 0.000 2.423 162 S HA -0.010 4.479 4.470 0.032 0.000 0.231 162 S C 2.025 176.727 174.600 0.171 0.000 1.014 162 S CA 0.835 59.143 58.200 0.179 0.000 0.965 162 S CB -0.496 62.815 63.200 0.185 0.000 0.785 162 S HN 0.463 nan 8.310 nan 0.000 0.495 163 A N 1.763 124.680 122.820 0.162 0.000 1.968 163 A HA 0.440 4.780 4.320 0.032 0.000 0.217 163 A C 2.483 180.141 177.584 0.123 0.000 1.169 163 A CA 1.383 53.497 52.037 0.129 0.000 0.638 163 A CB -1.292 17.780 19.000 0.121 0.000 0.812 163 A HN 0.811 nan 8.150 nan 0.000 0.446 164 A N 0.286 123.215 122.820 0.182 0.000 1.873 164 A HA -0.141 4.198 4.320 0.032 0.000 0.215 164 A C 1.765 179.426 177.584 0.128 0.000 1.186 164 A CA 1.752 53.877 52.037 0.147 0.000 0.616 164 A CB -0.538 18.589 19.000 0.211 0.000 0.823 164 A HN 0.428 nan 8.150 nan 0.000 0.442 165 D N 0.292 120.783 120.400 0.152 0.000 2.117 165 D HA -0.073 4.586 4.640 0.032 0.000 0.197 165 D C 2.238 178.596 176.300 0.098 0.000 0.987 165 D CA 1.557 55.639 54.000 0.136 0.000 0.829 165 D CB -0.513 40.384 40.800 0.162 0.000 0.961 165 D HN 0.414 nan 8.370 nan 0.000 0.460 166 A N 0.845 123.717 122.820 0.087 0.000 1.883 166 A HA -0.145 4.194 4.320 0.032 0.000 0.217 166 A C 2.427 180.019 177.584 0.013 0.000 1.186 166 A CA 1.046 53.097 52.037 0.025 0.000 0.624 166 A CB -0.912 18.106 19.000 0.029 0.000 0.822 166 A HN 0.202 nan 8.150 nan 0.000 0.444 167 L N -0.547 120.688 121.223 0.020 0.000 2.042 167 L HA -0.154 4.205 4.340 0.032 0.000 0.210 167 L C 2.849 179.740 176.870 0.035 0.000 1.076 167 L CA 1.052 55.883 54.840 -0.014 0.000 0.749 167 L CB -0.900 41.116 42.059 -0.072 0.000 0.893 167 L HN 0.512 nan 8.230 nan 0.000 0.432 168 G N -0.328 108.535 108.800 0.104 0.000 2.553 168 G HA2 -0.361 3.618 3.960 0.032 0.000 0.218 168 G HA3 -0.361 3.618 3.960 0.032 0.000 0.218 168 G C 1.437 176.404 174.900 0.113 0.000 1.195 168 G CA 1.078 46.291 45.100 0.188 0.000 0.779 168 G HN 0.295 nan 8.290 nan 0.000 0.577 169 E N 0.132 120.361 120.200 0.049 0.000 2.153 169 E HA -0.009 4.360 4.350 0.032 0.000 0.194 169 E C 2.575 179.177 176.600 0.003 0.000 0.988 169 E CA 0.488 56.893 56.400 0.007 0.000 0.811 169 E CB -0.203 29.466 29.700 -0.052 0.000 0.746 169 E HN 0.582 nan 8.360 nan 0.000 0.466 170 I N -0.334 120.238 120.570 0.003 0.000 2.315 170 I HA -0.095 4.094 4.170 0.032 0.000 0.248 170 I C 1.713 177.847 176.117 0.028 0.000 1.117 170 I CA 0.549 61.849 61.300 -0.000 0.000 1.404 170 I CB -1.052 36.940 38.000 -0.014 0.000 1.071 170 I HN 0.251 nan 8.210 nan 0.000 0.419 171 G N 0.720 109.564 108.800 0.073 0.000 2.564 171 G HA2 -0.070 3.909 3.960 0.032 0.000 0.309 171 G HA3 -0.070 3.909 3.960 0.032 0.000 0.309 171 G C 0.483 175.433 174.900 0.084 0.000 1.320 171 G CA 0.058 45.237 45.100 0.132 0.000 0.941 171 G HN 1.171 nan 8.290 nan 0.000 0.543 172 G N -2.888 105.965 108.800 0.088 0.000 2.757 172 G HA2 0.241 4.220 3.960 0.032 0.000 0.638 172 G HA3 0.241 4.220 3.960 0.032 0.000 0.638 172 G C 0.402 175.336 174.900 0.057 0.000 1.344 172 G CA 0.816 45.948 45.100 0.053 0.000 0.855 172 G HN 1.740 nan 8.290 nan 0.000 0.537 173 E N 0.113 120.333 120.200 0.034 0.000 2.047 173 E HA 0.005 4.375 4.350 0.032 0.000 0.191 173 E C 2.533 179.141 176.600 0.014 0.000 0.987 173 E CA 1.526 57.943 56.400 0.029 0.000 0.799 173 E CB -0.183 29.527 29.700 0.017 0.000 0.752 173 E HN 0.569 nan 8.360 nan 0.000 0.449 174 R N 0.539 121.040 120.500 0.001 0.000 2.091 174 R HA -0.090 4.269 4.340 0.032 0.000 0.238 174 R C 2.270 178.547 176.300 -0.037 0.000 1.136 174 R CA 1.385 57.476 56.100 -0.015 0.000 0.959 174 R CB -0.495 29.795 30.300 -0.017 0.000 0.856 174 R HN 0.113 nan 8.270 nan 0.000 0.437 175 V N 0.718 120.605 119.914 -0.045 0.000 2.323 175 V HA -0.232 3.907 4.120 0.032 0.000 0.244 175 V C 2.522 178.513 176.094 -0.172 0.000 1.041 175 V CA 1.693 63.916 62.300 -0.127 0.000 1.025 175 V CB -0.579 31.163 31.823 -0.135 0.000 0.656 175 V HN 0.341 nan 8.190 nan 0.000 0.451 176 R N 0.464 120.949 120.500 -0.025 0.000 2.096 176 R HA -0.237 4.122 4.340 0.032 0.000 0.240 176 R C 2.302 178.604 176.300 0.002 0.000 1.139 176 R CA 2.038 58.180 56.100 0.070 0.000 0.952 176 R CB -0.573 29.821 30.300 0.156 0.000 0.854 176 R HN 0.466 nan 8.270 nan 0.000 0.436 177 A N 0.778 123.594 122.820 -0.006 0.000 1.892 177 A HA -0.193 4.146 4.320 0.032 0.000 0.218 177 A C 2.417 179.980 177.584 -0.036 0.000 1.188 177 A CA 2.147 54.175 52.037 -0.014 0.000 0.631 177 A CB -0.955 18.038 19.000 -0.012 0.000 0.822 177 A HN 0.608 nan 8.150 nan 0.000 0.447 178 A N -1.418 121.364 122.820 -0.064 0.000 1.930 178 A HA -0.071 4.268 4.320 0.032 0.000 0.217 178 A C 2.159 179.688 177.584 -0.093 0.000 1.175 178 A CA 1.868 53.861 52.037 -0.074 0.000 0.627 178 A CB -0.440 18.508 19.000 -0.087 0.000 0.815 178 A HN 0.439 nan 8.150 nan 0.000 0.443 179 M N -0.331 119.185 119.600 -0.139 0.000 2.175 179 M HA -0.118 4.382 4.480 0.032 0.000 0.264 179 M C 1.864 178.137 176.300 -0.045 0.000 1.063 179 M CA 1.358 56.574 55.300 -0.139 0.000 1.119 179 M CB -1.416 31.034 32.600 -0.250 0.000 1.377 179 M HN 0.539 nan 8.290 nan 0.000 0.415 180 E N 0.034 120.224 120.200 -0.018 0.000 2.070 180 E HA -0.244 4.125 4.350 0.032 0.000 0.197 180 E C 2.076 178.670 176.600 -0.010 0.000 1.004 180 E CA 1.393 57.794 56.400 0.001 0.000 0.805 180 E CB -0.066 29.639 29.700 0.008 0.000 0.744 180 E HN 0.235 nan 8.360 nan 0.000 0.451 181 K N 0.733 121.122 120.400 -0.020 0.000 2.057 181 K HA -0.072 4.267 4.320 0.032 0.000 0.207 181 K C 1.966 178.554 176.600 -0.020 0.000 1.049 181 K CA 0.841 57.117 56.287 -0.018 0.000 0.931 181 K CB -0.209 32.279 32.500 -0.020 0.000 0.714 181 K HN 0.062 nan 8.250 nan 0.000 0.440 182 L N -0.317 120.887 121.223 -0.030 0.000 2.131 182 L HA -0.154 4.205 4.340 0.032 0.000 0.210 182 L C 2.246 179.101 176.870 -0.025 0.000 1.092 182 L CA 1.191 56.012 54.840 -0.031 0.000 0.759 182 L CB -0.514 41.516 42.059 -0.049 0.000 0.903 182 L HN 0.199 nan 8.230 nan 0.000 0.435 183 A N -0.376 122.432 122.820 -0.020 0.000 2.019 183 A HA -0.204 4.135 4.320 0.032 0.000 0.219 183 A C 2.155 179.734 177.584 -0.008 0.000 1.164 183 A CA 1.552 53.582 52.037 -0.012 0.000 0.644 183 A CB -0.263 18.737 19.000 -0.001 0.000 0.805 183 A HN 0.444 nan 8.150 nan 0.000 0.449 184 E N -1.296 118.900 120.200 -0.007 0.000 2.060 184 E HA -0.069 4.300 4.350 0.032 0.000 0.189 184 E C 1.852 178.450 176.600 -0.005 0.000 0.974 184 E CA 1.517 57.914 56.400 -0.005 0.000 0.808 184 E CB 0.106 29.804 29.700 -0.004 0.000 0.768 184 E HN 0.760 nan 8.360 nan 0.000 0.453 185 T N -2.952 111.598 114.554 -0.006 0.000 3.004 185 T HA 0.261 4.630 4.350 0.032 0.000 0.266 185 T C 0.832 175.530 174.700 -0.003 0.000 0.986 185 T CA -0.050 62.048 62.100 -0.004 0.000 0.902 185 T CB 0.672 69.538 68.868 -0.004 0.000 1.118 185 T HN 0.089 nan 8.240 nan 0.000 0.522 186 G N 1.842 110.638 108.800 -0.006 0.000 2.634 186 G HA2 0.490 4.469 3.960 0.032 0.000 0.255 186 G HA3 0.490 4.469 3.960 0.032 0.000 0.255 186 G C -0.167 174.734 174.900 0.002 0.000 1.205 186 G CA 0.194 45.291 45.100 -0.004 0.000 0.884 186 G HN 0.661 nan 8.290 nan 0.000 0.549 187 T N -3.067 111.493 114.554 0.011 0.000 2.896 187 T HA 0.738 5.108 4.350 0.032 0.000 0.297 187 T C 0.686 175.408 174.700 0.037 0.000 1.108 187 T CA 0.617 62.729 62.100 0.019 0.000 1.004 187 T CB 1.481 70.361 68.868 0.019 0.000 1.159 187 T HN 2.428 nan 8.240 nan 0.000 0.499 188 G N 1.350 110.178 108.800 0.046 0.000 2.552 188 G HA2 -0.281 3.698 3.960 0.032 0.000 0.265 188 G HA3 -0.281 3.698 3.960 0.032 0.000 0.265 188 G C 0.373 175.343 174.900 0.116 0.000 1.234 188 G CA 0.575 45.725 45.100 0.084 0.000 0.944 188 G HN 1.346 nan 8.290 nan 0.000 0.568 189 F N 2.184 122.144 119.950 0.017 0.000 2.161 189 F HA 0.127 4.673 4.527 0.032 0.000 0.300 189 F C 2.896 178.710 175.800 0.024 0.000 1.089 189 F CA 2.765 60.780 58.000 0.025 0.000 1.282 189 F CB -0.633 38.386 39.000 0.032 0.000 1.010 189 F HN 0.772 nan 8.300 nan 0.000 0.485 190 A N 0.671 123.531 122.820 0.066 0.000 1.940 190 A HA -0.223 4.117 4.320 0.032 0.000 0.219 190 A C 2.459 179.977 177.584 -0.110 0.000 1.176 190 A CA 1.712 53.724 52.037 -0.042 0.000 0.631 190 A CB -0.841 18.179 19.000 0.034 0.000 0.814 190 A HN 0.441 nan 8.150 nan 0.000 0.446 191 R N -0.147 120.315 120.500 -0.063 0.000 2.066 191 R HA -0.135 4.225 4.340 0.032 0.000 0.232 191 R C 2.284 178.525 176.300 -0.097 0.000 1.131 191 R CA 1.825 57.890 56.100 -0.059 0.000 0.955 191 R CB -0.332 29.955 30.300 -0.022 0.000 0.851 191 R HN 0.593 nan 8.270 nan 0.000 0.432 192 K N 0.103 120.423 120.400 -0.133 0.000 2.074 192 K HA -0.129 4.210 4.320 0.032 0.000 0.209 192 K C 1.912 178.382 176.600 -0.216 0.000 1.048 192 K CA 1.733 57.928 56.287 -0.153 0.000 0.926 192 K CB -0.016 32.393 32.500 -0.152 0.000 0.713 192 K HN 0.041 nan 8.250 nan 0.000 0.444 193 V N 0.817 120.504 119.914 -0.379 0.000 2.427 193 V HA -0.204 3.935 4.120 0.032 0.000 0.248 193 V C 2.352 178.378 176.094 -0.114 0.000 1.051 193 V CA 1.898 64.002 62.300 -0.326 0.000 1.048 193 V CB -0.480 31.061 31.823 -0.470 0.000 0.666 193 V HN 0.507 nan 8.190 nan 0.000 0.456 194 A N -0.320 122.439 122.820 -0.102 0.000 1.872 194 A HA -0.109 4.230 4.320 0.032 0.000 0.214 194 A C 2.350 179.952 177.584 0.030 0.000 1.187 194 A CA 1.685 53.702 52.037 -0.032 0.000 0.614 194 A CB -0.632 18.335 19.000 -0.055 0.000 0.826 194 A HN 0.301 nan 8.150 nan 0.000 0.442 195 V N 1.431 121.341 119.914 -0.005 0.000 2.490 195 V HA -0.247 3.892 4.120 0.032 0.000 0.250 195 V C 2.452 178.555 176.094 0.015 0.000 1.061 195 V CA 2.094 64.397 62.300 0.006 0.000 1.064 195 V CB -0.924 30.893 31.823 -0.011 0.000 0.670 195 V HN 0.737 nan 8.190 nan 0.000 0.461 196 N N -0.647 118.058 118.700 0.008 0.000 2.216 196 N HA -0.195 4.564 4.740 0.032 0.000 0.183 196 N C 1.989 177.520 175.510 0.035 0.000 1.017 196 N CA 1.263 54.319 53.050 0.009 0.000 0.861 196 N CB -0.117 38.364 38.487 -0.010 0.000 0.986 196 N HN 0.548 nan 8.380 nan 0.000 0.428 197 Y N 1.747 122.017 120.300 -0.051 0.000 2.207 197 Y HA -0.121 4.448 4.550 0.032 0.000 0.287 197 Y C 2.243 178.127 175.900 -0.027 0.000 1.156 197 Y CA 1.415 59.493 58.100 -0.037 0.000 1.182 197 Y CB -0.107 38.328 38.460 -0.040 0.000 0.979 197 Y HN 0.060 nan 8.280 nan 0.000 0.521 198 L N -0.720 120.569 121.223 0.110 0.000 2.049 198 L HA -0.158 4.201 4.340 0.032 0.000 0.203 198 L C 2.290 179.150 176.870 -0.018 0.000 1.074 198 L CA 1.425 56.293 54.840 0.047 0.000 0.749 198 L CB -0.697 41.396 42.059 0.056 0.000 0.907 198 L HN 0.106 nan 8.230 nan 0.000 0.439 199 E N -0.230 119.962 120.200 -0.014 0.000 2.187 199 E HA -0.191 4.178 4.350 0.032 0.000 0.199 199 E C 0.961 177.531 176.600 -0.050 0.000 1.004 199 E CA 1.605 57.990 56.400 -0.025 0.000 0.813 199 E CB -0.069 29.620 29.700 -0.017 0.000 0.736 199 E HN 0.577 nan 8.360 nan 0.000 0.468 200 T N 0.000 114.502 114.554 -0.086 0.000 3.816 200 T HA 0.000 4.369 4.350 0.032 0.000 0.228 200 T CA 0.000 62.028 62.100 -0.120 0.000 1.349 200 T CB 0.000 68.794 68.868 -0.123 0.000 0.612 200 T HN 0.000 nan 8.240 nan 0.000 0.658