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 2ev5_1_B DATA FIRST_RESID 4 DATA SEQUENCE PSMEDYIEQI YMLIEEKGYA RVSDIAEALA VHPSSVTKMV QKLDKDEYLI DATA SEQUENCE YXXXXGLVLT SKGKKIGKRL VYRHELLEQF LRIIGVDEEK IYNDVEGIEH DATA SEQUENCE HLSWNSIDRI GDLVQYFEED DARKKDLKSI QKKTE 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.023 177.300 -0.462 0.000 1.155 4 P CA 0.000 62.796 63.100 -0.507 0.000 0.800 4 P CB 0.000 31.325 31.700 -0.625 0.000 0.726 5 S N -0.544 115.035 115.700 -0.202 0.000 2.368 5 S HA -0.082 4.386 4.470 -0.004 0.000 0.225 5 S C 1.850 176.510 174.600 0.101 0.000 1.030 5 S CA 1.657 59.844 58.200 -0.022 0.000 0.999 5 S CB -0.326 62.900 63.200 0.044 0.000 0.844 5 S HN 0.170 nan 8.310 nan 0.000 0.459 6 M N 0.824 120.426 119.600 0.004 0.000 2.108 6 M HA -0.137 4.341 4.480 -0.004 0.000 0.261 6 M C 2.141 178.445 176.300 0.007 0.000 1.066 6 M CA 1.637 56.927 55.300 -0.015 0.000 1.107 6 M CB -0.535 32.011 32.600 -0.091 0.000 1.356 6 M HN 0.385 nan 8.290 nan 0.000 0.406 7 E N 0.304 120.504 120.200 0.001 0.000 2.077 7 E HA -0.200 4.148 4.350 -0.004 0.000 0.193 7 E C 1.589 178.265 176.600 0.128 0.000 0.989 7 E CA 1.111 57.546 56.400 0.058 0.000 0.800 7 E CB -0.143 29.656 29.700 0.165 0.000 0.746 7 E HN 0.454 nan 8.360 nan 0.000 0.452 8 D N -0.136 120.364 120.400 0.167 0.000 2.117 8 D HA -0.134 4.504 4.640 -0.004 0.000 0.198 8 D C 1.691 178.013 176.300 0.036 0.000 0.982 8 D CA 1.005 55.075 54.000 0.117 0.000 0.828 8 D CB -0.203 40.637 40.800 0.066 0.000 0.967 8 D HN 0.206 nan 8.370 nan 0.000 0.464 9 Y N 0.814 121.114 120.300 0.001 0.000 2.163 9 Y HA -0.066 4.482 4.550 -0.004 0.000 0.288 9 Y C 2.442 178.343 175.900 0.002 0.000 1.136 9 Y CA 0.747 58.847 58.100 0.000 0.000 1.147 9 Y CB -0.313 38.141 38.460 -0.010 0.000 0.987 9 Y HN -0.051 nan 8.280 nan 0.000 0.509 10 I N -0.208 120.442 120.570 0.134 0.000 2.208 10 I HA -0.318 3.849 4.170 -0.004 0.000 0.245 10 I C 2.478 178.647 176.117 0.088 0.000 1.097 10 I CA 1.733 63.074 61.300 0.067 0.000 1.363 10 I CB -0.396 37.572 38.000 -0.054 0.000 1.051 10 I HN 0.295 nan 8.210 nan 0.000 0.413 11 E N 0.609 120.845 120.200 0.059 0.000 2.051 11 E HA -0.325 4.023 4.350 -0.004 0.000 0.192 11 E C 2.191 178.836 176.600 0.076 0.000 0.991 11 E CA 1.500 57.932 56.400 0.053 0.000 0.799 11 E CB 0.028 29.738 29.700 0.017 0.000 0.748 11 E HN 0.302 nan 8.360 nan 0.000 0.449 12 Q N 0.716 120.535 119.800 0.032 0.000 2.084 12 Q HA -0.119 4.219 4.340 -0.004 0.000 0.202 12 Q C 1.984 178.004 176.000 0.035 0.000 0.978 12 Q CA 1.546 57.350 55.803 0.001 0.000 0.844 12 Q CB -0.194 28.498 28.738 -0.076 0.000 0.898 12 Q HN 0.415 nan 8.270 nan 0.000 0.426 13 I N -0.701 119.914 120.570 0.075 0.000 2.252 13 I HA -0.262 3.906 4.170 -0.004 0.000 0.245 13 I C 1.928 178.099 176.117 0.091 0.000 1.102 13 I CA 1.230 62.579 61.300 0.082 0.000 1.385 13 I CB -0.380 37.688 38.000 0.113 0.000 1.064 13 I HN 0.255 nan 8.210 nan 0.000 0.414 14 Y N 1.468 121.777 120.300 0.016 0.000 2.181 14 Y HA -0.275 4.273 4.550 -0.004 0.000 0.288 14 Y C 2.547 178.444 175.900 -0.005 0.000 1.146 14 Y CA 1.765 59.874 58.100 0.016 0.000 1.164 14 Y CB -0.139 38.339 38.460 0.030 0.000 0.982 14 Y HN 0.033 nan 8.280 nan 0.000 0.515 15 M N -0.717 118.955 119.600 0.119 0.000 2.099 15 M HA -0.212 4.265 4.480 -0.004 0.000 0.262 15 M C 2.166 178.414 176.300 -0.087 0.000 1.067 15 M CA 1.631 56.939 55.300 0.014 0.000 1.124 15 M CB -0.560 32.059 32.600 0.032 0.000 1.353 15 M HN 0.280 nan 8.290 nan 0.000 0.410 16 L N 0.237 121.414 121.223 -0.076 0.000 2.012 16 L HA -0.230 4.108 4.340 -0.004 0.000 0.210 16 L C 2.431 179.189 176.870 -0.187 0.000 1.073 16 L CA 1.369 56.137 54.840 -0.120 0.000 0.748 16 L CB -0.590 41.421 42.059 -0.080 0.000 0.891 16 L HN 0.294 nan 8.230 nan 0.000 0.431 17 I N -0.317 120.153 120.570 -0.167 0.000 2.226 17 I HA -0.305 3.863 4.170 -0.004 0.000 0.245 17 I C 2.591 178.567 176.117 -0.235 0.000 1.100 17 I CA 1.418 62.605 61.300 -0.189 0.000 1.374 17 I CB -0.203 37.709 38.000 -0.147 0.000 1.057 17 I HN 0.314 nan 8.210 nan 0.000 0.413 18 E N 0.877 120.899 120.200 -0.296 0.000 2.110 18 E HA -0.277 4.071 4.350 -0.004 0.000 0.193 18 E C 2.100 178.594 176.600 -0.178 0.000 0.988 18 E CA 1.389 57.627 56.400 -0.271 0.000 0.804 18 E CB 0.067 29.569 29.700 -0.330 0.000 0.745 18 E HN 0.467 nan 8.360 nan 0.000 0.458 19 E N -0.139 119.958 120.200 -0.171 0.000 2.075 19 E HA -0.099 4.248 4.350 -0.004 0.000 0.190 19 E C 1.594 178.082 176.600 -0.187 0.000 0.969 19 E CA 0.724 57.036 56.400 -0.146 0.000 0.815 19 E CB 0.192 29.818 29.700 -0.124 0.000 0.776 19 E HN 0.091 nan 8.360 nan 0.000 0.457 20 K N -1.297 118.931 120.400 -0.287 0.000 2.334 20 K HA 0.180 4.498 4.320 -0.004 0.000 0.195 20 K C 1.076 177.369 176.600 -0.512 0.000 1.045 20 K CA 0.571 56.590 56.287 -0.446 0.000 1.004 20 K CB 1.058 33.144 32.500 -0.689 0.000 0.837 20 K HN 0.287 nan 8.250 nan 0.000 0.510 21 G N 0.940 109.516 108.800 -0.373 0.000 2.195 21 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.224 21 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.224 21 G C -0.228 174.630 174.900 -0.070 0.000 0.990 21 G CA 0.323 45.317 45.100 -0.176 0.000 0.639 21 G HN 0.330 nan 8.290 nan 0.000 0.514 22 Y N -2.917 117.357 120.300 -0.045 0.000 2.713 22 Y HA 0.789 5.336 4.550 -0.004 0.000 0.335 22 Y C -0.508 175.369 175.900 -0.038 0.000 1.222 22 Y CA -1.732 56.346 58.100 -0.038 0.000 1.061 22 Y CB 0.713 39.155 38.460 -0.030 0.000 1.314 22 Y HN 1.167 nan 8.280 nan 0.000 0.453 23 A N 2.166 125.104 122.820 0.196 0.000 2.375 23 A HA 0.766 5.084 4.320 -0.004 0.000 0.291 23 A C -0.946 176.713 177.584 0.124 0.000 1.160 23 A CA -0.974 51.130 52.037 0.112 0.000 0.747 23 A CB 0.790 19.815 19.000 0.041 0.000 1.170 23 A HN 0.732 nan 8.150 nan 0.000 0.458 24 R N 1.774 122.358 120.500 0.140 0.000 2.500 24 R HA 0.416 4.754 4.340 -0.004 0.000 0.277 24 R C 0.864 177.179 176.300 0.025 0.000 1.026 24 R CA -0.795 55.344 56.100 0.065 0.000 1.058 24 R CB 1.237 31.583 30.300 0.077 0.000 1.078 24 R HN 0.424 nan 8.270 nan 0.000 0.509 25 V N 1.154 121.063 119.914 -0.008 0.000 2.332 25 V HA -0.299 3.818 4.120 -0.004 0.000 0.248 25 V C 2.321 178.422 176.094 0.012 0.000 1.055 25 V CA 2.551 64.852 62.300 0.001 0.000 1.038 25 V CB -0.617 31.200 31.823 -0.010 0.000 0.651 25 V HN 0.982 nan 8.190 nan 0.000 0.450 26 S N -0.059 115.643 115.700 0.003 0.000 2.368 26 S HA -0.258 4.210 4.470 -0.004 0.000 0.225 26 S C 1.669 176.270 174.600 0.001 0.000 1.030 26 S CA 1.678 59.876 58.200 -0.004 0.000 0.999 26 S CB -0.567 62.630 63.200 -0.004 0.000 0.844 26 S HN 0.577 nan 8.310 nan 0.000 0.459 27 D N 1.699 122.109 120.400 0.016 0.000 2.144 27 D HA 0.086 4.723 4.640 -0.004 0.000 0.200 27 D C 1.910 178.204 176.300 -0.010 0.000 0.978 27 D CA 0.864 54.869 54.000 0.008 0.000 0.833 27 D CB -0.355 40.460 40.800 0.026 0.000 0.961 27 D HN 0.454 nan 8.370 nan 0.000 0.470 28 I N 1.108 121.678 120.570 -0.000 0.000 2.142 28 I HA -0.257 3.911 4.170 -0.004 0.000 0.240 28 I C 2.512 178.602 176.117 -0.044 0.000 1.078 28 I CA 1.097 62.385 61.300 -0.019 0.000 1.343 28 I CB -0.325 37.699 38.000 0.040 0.000 1.046 28 I HN -0.077 nan 8.210 nan 0.000 0.405 29 A N 0.566 123.382 122.820 -0.006 0.000 1.917 29 A HA -0.307 4.011 4.320 -0.004 0.000 0.219 29 A C 2.208 179.777 177.584 -0.025 0.000 1.182 29 A CA 2.347 54.380 52.037 -0.007 0.000 0.633 29 A CB -0.689 18.307 19.000 -0.006 0.000 0.819 29 A HN 0.482 nan 8.150 nan 0.000 0.448 30 E N 0.172 120.357 120.200 -0.025 0.000 2.051 30 E HA -0.081 4.267 4.350 -0.004 0.000 0.192 30 E C 1.983 178.563 176.600 -0.033 0.000 0.991 30 E CA 1.781 58.166 56.400 -0.024 0.000 0.799 30 E CB -0.489 29.199 29.700 -0.020 0.000 0.748 30 E HN 0.471 nan 8.360 nan 0.000 0.449 31 A N 0.066 122.859 122.820 -0.045 0.000 1.969 31 A HA -0.038 4.279 4.320 -0.004 0.000 0.218 31 A C 2.073 179.619 177.584 -0.063 0.000 1.169 31 A CA 1.199 53.204 52.037 -0.054 0.000 0.635 31 A CB -0.356 18.607 19.000 -0.062 0.000 0.810 31 A HN 0.351 nan 8.150 nan 0.000 0.445 32 L N -1.690 119.476 121.223 -0.094 0.000 2.607 32 L HA 0.317 4.655 4.340 -0.004 0.000 0.228 32 L C 1.220 178.058 176.870 -0.053 0.000 1.123 32 L CA 0.311 55.083 54.840 -0.115 0.000 0.890 32 L CB -0.070 41.824 42.059 -0.276 0.000 1.103 32 L HN 0.467 nan 8.230 nan 0.000 0.468 33 A N 0.672 123.476 122.820 -0.027 0.000 2.667 33 A HA -0.119 4.198 4.320 -0.004 0.000 0.298 33 A C 0.232 177.830 177.584 0.023 0.000 1.483 33 A CA 0.842 52.880 52.037 0.002 0.000 0.738 33 A CB -2.339 16.667 19.000 0.010 0.000 1.067 33 A HN 0.333 nan 8.150 nan 0.000 0.451 34 V N -3.446 116.486 119.914 0.031 0.000 3.158 34 V HA 0.858 4.976 4.120 -0.004 0.000 0.311 34 V C 0.181 176.340 176.094 0.109 0.000 1.181 34 V CA -0.639 61.711 62.300 0.084 0.000 1.054 34 V CB 1.450 33.339 31.823 0.109 0.000 1.085 34 V HN 0.924 nan 8.190 nan 0.000 0.446 35 H N 2.378 121.482 119.070 0.058 0.000 2.582 35 H HA 0.457 5.011 4.556 -0.004 0.000 0.345 35 H C -1.778 173.593 175.328 0.072 0.000 1.104 35 H CA -1.108 54.972 56.048 0.054 0.000 1.390 35 H CB 1.967 31.757 29.762 0.048 0.000 1.461 35 H HN 0.499 nan 8.280 nan 0.000 0.551 36 P HA -0.188 nan 4.420 nan 0.000 0.221 36 P C 1.326 178.667 177.300 0.069 0.000 1.145 36 P CA 1.159 64.208 63.100 -0.085 0.000 0.795 36 P CB 0.305 31.904 31.700 -0.169 0.000 0.775 37 S N -0.189 115.652 115.700 0.236 0.000 2.368 37 S HA -0.092 4.375 4.470 -0.004 0.000 0.224 37 S C 2.087 176.796 174.600 0.182 0.000 1.029 37 S CA 1.585 59.946 58.200 0.269 0.000 0.988 37 S CB -0.828 62.599 63.200 0.377 0.000 0.838 37 S HN 0.107 nan 8.310 nan 0.000 0.462 38 S N 0.798 116.622 115.700 0.206 0.000 2.399 38 S HA -0.048 4.419 4.470 -0.004 0.000 0.231 38 S C 1.824 176.504 174.600 0.134 0.000 1.022 38 S CA 1.269 59.562 58.200 0.154 0.000 0.983 38 S CB -0.368 62.947 63.200 0.193 0.000 0.803 38 S HN 0.430 nan 8.310 nan 0.000 0.480 39 V N 1.574 121.602 119.914 0.190 0.000 2.379 39 V HA -0.118 4.000 4.120 -0.004 0.000 0.245 39 V C 2.475 178.626 176.094 0.094 0.000 1.044 39 V CA 1.874 64.305 62.300 0.217 0.000 1.036 39 V CB -1.248 30.719 31.823 0.240 0.000 0.664 39 V HN 0.471 nan 8.190 nan 0.000 0.453 40 T N -0.227 114.397 114.554 0.117 0.000 2.833 40 T HA -0.218 4.129 4.350 -0.004 0.000 0.269 40 T C 1.912 176.689 174.700 0.127 0.000 1.054 40 T CA 1.728 63.926 62.100 0.163 0.000 1.135 40 T CB -0.144 68.830 68.868 0.178 0.000 0.869 40 T HN 0.472 nan 8.240 nan 0.000 0.466 41 K N 0.570 121.006 120.400 0.059 0.000 2.001 41 K HA -0.079 4.238 4.320 -0.004 0.000 0.208 41 K C 2.381 178.954 176.600 -0.044 0.000 1.048 41 K CA 1.313 57.609 56.287 0.015 0.000 0.932 41 K CB -0.233 32.270 32.500 0.005 0.000 0.715 41 K HN 0.146 nan 8.250 nan 0.000 0.437 42 M N 1.101 120.603 119.600 -0.164 0.000 2.117 42 M HA -0.113 4.364 4.480 -0.004 0.000 0.262 42 M C 1.767 177.953 176.300 -0.190 0.000 1.065 42 M CA 1.397 56.498 55.300 -0.333 0.000 1.114 42 M CB -0.208 31.813 32.600 -0.965 0.000 1.361 42 M HN 0.045 nan 8.290 nan 0.000 0.408 43 V N 0.267 120.128 119.914 -0.088 0.000 2.343 43 V HA -0.318 3.800 4.120 -0.004 0.000 0.247 43 V C 2.312 178.493 176.094 0.146 0.000 1.051 43 V CA 2.136 64.459 62.300 0.039 0.000 1.036 43 V CB -0.920 30.929 31.823 0.044 0.000 0.654 43 V HN 0.568 nan 8.190 nan 0.000 0.451 44 Q N -0.405 119.502 119.800 0.178 0.000 2.135 44 Q HA -0.267 4.071 4.340 -0.004 0.000 0.204 44 Q C 2.360 178.411 176.000 0.085 0.000 0.981 44 Q CA 1.829 57.722 55.803 0.149 0.000 0.856 44 Q CB -0.205 28.572 28.738 0.066 0.000 0.902 44 Q HN 0.590 nan 8.270 nan 0.000 0.425 45 K N 0.768 121.196 120.400 0.047 0.000 2.025 45 K HA -0.105 4.212 4.320 -0.004 0.000 0.207 45 K C 1.932 178.588 176.600 0.093 0.000 1.049 45 K CA 0.792 57.103 56.287 0.041 0.000 0.933 45 K CB 0.022 32.518 32.500 -0.005 0.000 0.714 45 K HN 0.153 nan 8.250 nan 0.000 0.438 46 L N 1.112 122.396 121.223 0.103 0.000 2.141 46 L HA -0.183 4.155 4.340 -0.004 0.000 0.209 46 L C 2.446 179.445 176.870 0.216 0.000 1.094 46 L CA 1.141 56.112 54.840 0.219 0.000 0.763 46 L CB -0.519 41.633 42.059 0.155 0.000 0.908 46 L HN 0.410 nan 8.230 nan 0.000 0.437 47 D N 0.727 121.220 120.400 0.154 0.000 2.117 47 D HA -0.229 4.409 4.640 -0.004 0.000 0.198 47 D C 2.116 178.465 176.300 0.082 0.000 0.982 47 D CA 1.235 55.314 54.000 0.132 0.000 0.828 47 D CB 0.239 41.141 40.800 0.169 0.000 0.967 47 D HN 0.214 nan 8.370 nan 0.000 0.464 48 K N 0.078 120.522 120.400 0.073 0.000 2.097 48 K HA -0.131 4.187 4.320 -0.004 0.000 0.205 48 K C 1.101 177.714 176.600 0.020 0.000 1.050 48 K CA 1.357 57.668 56.287 0.039 0.000 0.938 48 K CB 0.140 32.661 32.500 0.036 0.000 0.718 48 K HN -0.039 nan 8.250 nan 0.000 0.442 49 D N 0.887 121.315 120.400 0.046 0.000 2.349 49 D HA -0.037 4.600 4.640 -0.004 0.000 0.224 49 D C -0.495 175.663 176.300 -0.237 0.000 1.029 49 D CA 0.521 54.504 54.000 -0.029 0.000 0.879 49 D CB 0.214 41.105 40.800 0.151 0.000 0.906 49 D HN 0.265 nan 8.370 nan 0.000 0.528 50 E N -1.912 118.216 120.200 -0.120 0.000 2.759 50 E HA -0.267 4.081 4.350 -0.004 0.000 0.280 50 E C 0.016 176.499 176.600 -0.195 0.000 1.009 50 E CA 0.119 56.435 56.400 -0.141 0.000 0.849 50 E CB -1.966 27.638 29.700 -0.160 0.000 1.415 50 E HN 0.494 nan 8.360 nan 0.000 0.412 51 Y N -0.586 119.744 120.300 0.050 0.000 2.517 51 Y HA 0.148 4.695 4.550 -0.004 0.000 0.281 51 Y C 1.069 177.007 175.900 0.065 0.000 1.125 51 Y CA 0.614 58.749 58.100 0.058 0.000 1.283 51 Y CB 0.444 38.941 38.460 0.062 0.000 1.042 51 Y HN 0.247 nan 8.280 nan 0.000 0.547 52 L N -2.227 119.106 121.223 0.182 0.000 2.933 52 L HA 0.530 4.867 4.340 -0.004 0.000 0.271 52 L C -1.278 175.657 176.870 0.108 0.000 1.071 52 L CA -2.097 52.824 54.840 0.135 0.000 0.938 52 L CB 1.392 43.533 42.059 0.137 0.000 1.534 52 L HN -0.057 nan 8.230 nan 0.000 0.396 53 I N -1.431 119.196 120.570 0.095 0.000 2.436 53 I HA 0.572 4.740 4.170 -0.004 0.000 0.289 53 I C -0.670 175.522 176.117 0.126 0.000 1.010 53 I CA -0.771 60.592 61.300 0.106 0.000 1.098 53 I CB 1.520 39.568 38.000 0.080 0.000 1.266 53 I HN 0.758 nan 8.210 nan 0.000 0.434 60 L N 2.241 123.445 121.223 -0.031 0.000 2.315 60 L HA 0.680 5.018 4.340 -0.004 0.000 0.283 60 L C -0.308 176.576 176.870 0.023 0.000 1.089 60 L CA -0.500 54.320 54.840 -0.034 0.000 0.833 60 L CB 0.942 42.970 42.059 -0.052 0.000 1.170 60 L HN 0.228 nan 8.230 nan 0.000 0.442 61 V N 6.381 126.316 119.914 0.036 0.000 2.448 61 V HA 0.391 4.509 4.120 -0.004 0.000 0.295 61 V C 0.248 176.385 176.094 0.072 0.000 1.025 61 V CA -0.878 61.453 62.300 0.052 0.000 0.859 61 V CB 1.676 33.528 31.823 0.048 0.000 0.988 61 V HN 0.544 nan 8.190 nan 0.000 0.431 62 L N 4.217 125.492 121.223 0.086 0.000 2.397 62 L HA 0.379 4.716 4.340 -0.004 0.000 0.271 62 L C 1.109 178.042 176.870 0.105 0.000 1.148 62 L CA -0.030 54.882 54.840 0.120 0.000 0.825 62 L CB 1.460 43.613 42.059 0.156 0.000 1.117 62 L HN 0.888 nan 8.230 nan 0.000 0.456 63 T N -1.902 112.718 114.554 0.110 0.000 2.788 63 T HA 0.096 4.444 4.350 -0.004 0.000 0.280 63 T C 1.289 176.042 174.700 0.089 0.000 0.984 63 T CA -0.208 61.939 62.100 0.077 0.000 0.972 63 T CB 1.251 70.148 68.868 0.047 0.000 1.039 63 T HN 0.703 nan 8.240 nan 0.000 0.530 64 S N -0.101 115.638 115.700 0.064 0.000 2.400 64 S HA -0.200 4.267 4.470 -0.004 0.000 0.232 64 S C 1.898 176.545 174.600 0.079 0.000 1.025 64 S CA 1.187 59.427 58.200 0.067 0.000 0.993 64 S CB -0.665 62.560 63.200 0.042 0.000 0.808 64 S HN 0.812 nan 8.310 nan 0.000 0.478 65 K N 1.493 121.932 120.400 0.065 0.000 2.026 65 K HA -0.034 4.284 4.320 -0.004 0.000 0.208 65 K C 2.330 179.050 176.600 0.199 0.000 1.048 65 K CA 1.376 57.710 56.287 0.078 0.000 0.929 65 K CB -0.956 31.524 32.500 -0.033 0.000 0.713 65 K HN 0.474 nan 8.250 nan 0.000 0.439 66 G N 1.066 110.012 108.800 0.244 0.000 2.408 66 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.217 66 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.217 66 G C 1.301 176.337 174.900 0.226 0.000 1.150 66 G CA 0.603 45.893 45.100 0.318 0.000 0.776 66 G HN 0.283 nan 8.290 nan 0.000 0.542 67 K N 0.383 120.907 120.400 0.208 0.000 2.025 67 K HA -0.007 4.310 4.320 -0.004 0.000 0.207 67 K C 2.562 179.235 176.600 0.122 0.000 1.049 67 K CA 1.092 57.529 56.287 0.250 0.000 0.933 67 K CB -0.108 32.528 32.500 0.227 0.000 0.714 67 K HN 0.182 nan 8.250 nan 0.000 0.438 68 K N 0.494 120.951 120.400 0.095 0.000 2.026 68 K HA -0.098 4.220 4.320 -0.004 0.000 0.208 68 K C 2.058 178.673 176.600 0.025 0.000 1.048 68 K CA 1.061 57.376 56.287 0.047 0.000 0.929 68 K CB -0.079 32.453 32.500 0.053 0.000 0.713 68 K HN 0.061 nan 8.250 nan 0.000 0.439 69 I N 0.859 121.475 120.570 0.075 0.000 2.202 69 I HA -0.134 4.033 4.170 -0.004 0.000 0.242 69 I C 2.542 178.636 176.117 -0.039 0.000 1.091 69 I CA 1.471 62.818 61.300 0.078 0.000 1.368 69 I CB -1.810 36.274 38.000 0.140 0.000 1.058 69 I HN 0.249 nan 8.210 nan 0.000 0.410 70 G N 0.917 109.655 108.800 -0.104 0.000 2.476 70 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.218 70 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.218 70 G C 1.833 176.265 174.900 -0.780 0.000 1.164 70 G CA 1.045 45.956 45.100 -0.315 0.000 0.768 70 G HN 0.364 nan 8.290 nan 0.000 0.560 71 K N 0.002 119.847 120.400 -0.925 0.000 2.057 71 K HA -0.087 4.231 4.320 -0.004 0.000 0.206 71 K C 2.748 179.236 176.600 -0.185 0.000 1.050 71 K CA 0.726 56.596 56.287 -0.695 0.000 0.935 71 K CB -0.067 32.244 32.500 -0.315 0.000 0.715 71 K HN 0.044 nan 8.250 nan 0.000 0.439 72 R N 0.814 121.287 120.500 -0.046 0.000 2.096 72 R HA -0.097 4.241 4.340 -0.004 0.000 0.235 72 R C 2.372 178.755 176.300 0.137 0.000 1.127 72 R CA 1.016 57.216 56.100 0.166 0.000 0.968 72 R CB -0.845 29.644 30.300 0.315 0.000 0.861 72 R HN 0.320 nan 8.270 nan 0.000 0.440 73 L N 0.195 121.424 121.223 0.010 0.000 2.056 73 L HA -0.132 4.206 4.340 -0.004 0.000 0.207 73 L C 2.480 179.347 176.870 -0.004 0.000 1.078 73 L CA 0.935 55.760 54.840 -0.026 0.000 0.749 73 L CB -0.516 41.517 42.059 -0.043 0.000 0.901 73 L HN -0.069 nan 8.230 nan 0.000 0.433 74 V N -0.879 119.026 119.914 -0.014 0.000 2.343 74 V HA -0.326 3.792 4.120 -0.004 0.000 0.247 74 V C 2.227 178.379 176.094 0.097 0.000 1.051 74 V CA 1.824 64.152 62.300 0.046 0.000 1.036 74 V CB -0.641 31.219 31.823 0.062 0.000 0.654 74 V HN 0.438 nan 8.190 nan 0.000 0.451 75 Y N 1.310 121.616 120.300 0.010 0.000 2.181 75 Y HA -0.233 4.315 4.550 -0.003 0.000 0.288 75 Y C 2.771 178.682 175.900 0.019 0.000 1.146 75 Y CA 2.191 60.313 58.100 0.037 0.000 1.164 75 Y CB -0.339 38.153 38.460 0.052 0.000 0.982 75 Y HN 0.049 nan 8.280 nan 0.000 0.515 76 R N -0.831 119.609 120.500 -0.101 0.000 2.083 76 R HA -0.268 4.070 4.340 -0.004 0.000 0.237 76 R C 2.220 178.366 176.300 -0.257 0.000 1.137 76 R CA 2.124 58.071 56.100 -0.255 0.000 0.951 76 R CB -0.832 29.334 30.300 -0.224 0.000 0.851 76 R HN 0.595 nan 8.270 nan 0.000 0.434 77 H N 0.256 119.202 119.070 -0.207 0.000 2.290 77 H HA -0.126 4.427 4.556 -0.004 0.000 0.298 77 H C 2.110 177.355 175.328 -0.139 0.000 1.087 77 H CA 2.358 58.307 56.048 -0.165 0.000 1.291 77 H CB -0.043 29.657 29.762 -0.104 0.000 1.369 77 H HN 0.353 nan 8.280 nan 0.000 0.492 78 E N -0.373 119.840 120.200 0.023 0.000 2.058 78 E HA -0.200 4.147 4.350 -0.004 0.000 0.194 78 E C 2.227 178.746 176.600 -0.135 0.000 0.997 78 E CA 1.166 57.562 56.400 -0.008 0.000 0.801 78 E CB -0.162 29.540 29.700 0.003 0.000 0.746 78 E HN 0.420 nan 8.360 nan 0.000 0.450 79 L N 0.955 121.990 121.223 -0.312 0.000 2.012 79 L HA -0.200 4.138 4.340 -0.004 0.000 0.210 79 L C 2.202 178.993 176.870 -0.131 0.000 1.073 79 L CA 1.653 56.313 54.840 -0.300 0.000 0.748 79 L CB -0.418 41.305 42.059 -0.561 0.000 0.891 79 L HN 0.227 nan 8.230 nan 0.000 0.431 80 L N -0.881 120.240 121.223 -0.171 0.000 2.131 80 L HA -0.184 4.153 4.340 -0.004 0.000 0.210 80 L C 2.564 179.409 176.870 -0.041 0.000 1.092 80 L CA 1.278 56.079 54.840 -0.066 0.000 0.759 80 L CB -0.655 41.294 42.059 -0.183 0.000 0.903 80 L HN 0.386 nan 8.230 nan 0.000 0.435 81 E N -0.103 120.019 120.200 -0.131 0.000 2.072 81 E HA -0.225 4.122 4.350 -0.004 0.000 0.191 81 E C 2.208 178.783 176.600 -0.041 0.000 0.985 81 E CA 1.073 57.420 56.400 -0.088 0.000 0.801 81 E CB -0.042 29.634 29.700 -0.041 0.000 0.750 81 E HN 0.611 nan 8.360 nan 0.000 0.452 82 Q N -0.015 119.780 119.800 -0.009 0.000 2.124 82 Q HA -0.173 4.165 4.340 -0.004 0.000 0.202 82 Q C 2.128 178.155 176.000 0.044 0.000 0.977 82 Q CA 1.217 57.031 55.803 0.017 0.000 0.850 82 Q CB -0.323 28.435 28.738 0.035 0.000 0.901 82 Q HN 0.252 nan 8.270 nan 0.000 0.429 83 F N 1.855 121.770 119.950 -0.058 0.000 2.075 83 F HA -0.178 4.347 4.527 -0.003 0.000 0.297 83 F C 1.746 177.507 175.800 -0.064 0.000 1.113 83 F CA 1.382 59.356 58.000 -0.043 0.000 1.218 83 F CB -0.420 38.549 39.000 -0.051 0.000 0.984 83 F HN -0.073 nan 8.300 nan 0.000 0.472 84 L N 0.052 120.933 121.223 -0.569 0.000 2.093 84 L HA -0.150 4.187 4.340 -0.004 0.000 0.208 84 L C 2.756 179.410 176.870 -0.359 0.000 1.085 84 L CA 1.571 56.036 54.840 -0.624 0.000 0.755 84 L CB -0.816 41.029 42.059 -0.357 0.000 0.904 84 L HN 0.153 nan 8.230 nan 0.000 0.435 85 R N 1.007 121.379 120.500 -0.214 0.000 2.073 85 R HA -0.162 4.175 4.340 -0.004 0.000 0.234 85 R C 2.326 178.529 176.300 -0.162 0.000 1.134 85 R CA 1.585 57.599 56.100 -0.143 0.000 0.952 85 R CB -0.255 29.999 30.300 -0.077 0.000 0.850 85 R HN 0.254 nan 8.270 nan 0.000 0.433 86 I N 1.500 121.971 120.570 -0.164 0.000 2.286 86 I HA -0.258 3.909 4.170 -0.004 0.000 0.248 86 I C 2.094 178.021 176.117 -0.317 0.000 1.115 86 I CA 1.234 62.421 61.300 -0.188 0.000 1.392 86 I CB -0.167 37.770 38.000 -0.106 0.000 1.065 86 I HN 0.371 nan 8.210 nan 0.000 0.418 87 I N -1.915 118.436 120.570 -0.364 0.000 3.564 87 I HA 0.298 4.465 4.170 -0.004 0.000 0.294 87 I C 1.337 177.298 176.117 -0.260 0.000 1.289 87 I CA 0.739 61.821 61.300 -0.364 0.000 1.325 87 I CB -0.309 37.463 38.000 -0.380 0.000 1.039 87 I HN 0.285 nan 8.210 nan 0.000 0.474 88 G N 1.225 109.891 108.800 -0.223 0.000 2.159 88 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.227 88 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.227 88 G C 0.123 174.940 174.900 -0.139 0.000 0.986 88 G CA -0.011 44.995 45.100 -0.157 0.000 0.651 88 G HN 0.255 nan 8.290 nan 0.000 0.523 89 V N 1.444 121.256 119.914 -0.169 0.000 2.655 89 V HA 0.299 4.417 4.120 -0.004 0.000 0.300 89 V C 1.051 177.086 176.094 -0.097 0.000 1.044 89 V CA 0.363 62.581 62.300 -0.137 0.000 1.095 89 V CB 1.242 32.964 31.823 -0.168 0.000 0.952 89 V HN 0.540 nan 8.190 nan 0.000 0.485 90 D N 3.336 123.694 120.400 -0.071 0.000 2.586 90 D HA -0.093 4.544 4.640 -0.004 0.000 0.234 90 D C 1.168 177.442 176.300 -0.043 0.000 1.132 90 D CA 0.262 54.232 54.000 -0.050 0.000 0.860 90 D CB 0.788 41.565 40.800 -0.037 0.000 1.159 90 D HN 0.675 nan 8.370 nan 0.000 0.490 91 E N 2.906 123.084 120.200 -0.037 0.000 2.114 91 E HA -0.285 4.063 4.350 -0.004 0.000 0.199 91 E C 1.282 177.879 176.600 -0.005 0.000 1.008 91 E CA 1.830 58.216 56.400 -0.024 0.000 0.810 91 E CB 0.016 29.704 29.700 -0.020 0.000 0.739 91 E HN 0.741 nan 8.360 nan 0.000 0.456 92 E N -0.449 119.748 120.200 -0.006 0.000 2.338 92 E HA -0.112 4.236 4.350 -0.004 0.000 0.197 92 E C 1.621 178.235 176.600 0.023 0.000 1.007 92 E CA 0.853 57.257 56.400 0.007 0.000 0.849 92 E CB 0.066 29.765 29.700 -0.001 0.000 0.774 92 E HN 0.205 nan 8.360 nan 0.000 0.506 93 K N -0.014 120.391 120.400 0.008 0.000 2.379 93 K HA 0.121 4.439 4.320 -0.004 0.000 0.194 93 K C 1.816 178.422 176.600 0.010 0.000 1.031 93 K CA 0.070 56.362 56.287 0.009 0.000 1.037 93 K CB 0.346 32.837 32.500 -0.015 0.000 0.824 93 K HN 0.112 nan 8.250 nan 0.000 0.516 94 I N 0.540 121.114 120.570 0.008 0.000 2.163 94 I HA -0.344 3.824 4.170 -0.004 0.000 0.243 94 I C 2.328 178.458 176.117 0.023 0.000 1.085 94 I CA 1.543 62.838 61.300 -0.009 0.000 1.347 94 I CB -0.333 37.658 38.000 -0.016 0.000 1.044 94 I HN 0.135 nan 8.210 nan 0.000 0.408 95 Y N 2.037 122.326 120.300 -0.018 0.000 2.097 95 Y HA -0.307 4.241 4.550 -0.004 0.000 0.282 95 Y C 2.301 178.211 175.900 0.017 0.000 1.152 95 Y CA 2.109 60.221 58.100 0.021 0.000 1.136 95 Y CB -0.626 37.864 38.460 0.050 0.000 0.975 95 Y HN 0.193 nan 8.280 nan 0.000 0.498 96 N N -0.344 118.394 118.700 0.062 0.000 2.223 96 N HA -0.188 4.549 4.740 -0.004 0.000 0.185 96 N C 1.104 176.563 175.510 -0.084 0.000 1.016 96 N CA 1.056 54.093 53.050 -0.021 0.000 0.863 96 N CB -0.138 38.384 38.487 0.059 0.000 0.983 96 N HN 0.394 nan 8.380 nan 0.000 0.429 97 D N 0.315 120.671 120.400 -0.073 0.000 2.103 97 D HA -0.065 4.573 4.640 -0.004 0.000 0.199 97 D C 2.090 178.317 176.300 -0.122 0.000 0.978 97 D CA 0.586 54.542 54.000 -0.074 0.000 0.829 97 D CB -0.341 40.423 40.800 -0.060 0.000 0.981 97 D HN -0.016 nan 8.370 nan 0.000 0.464 98 V N 1.409 121.203 119.914 -0.200 0.000 2.343 98 V HA -0.178 3.940 4.120 -0.004 0.000 0.247 98 V C 2.301 178.200 176.094 -0.325 0.000 1.051 98 V CA 1.407 63.525 62.300 -0.302 0.000 1.036 98 V CB -0.354 31.172 31.823 -0.494 0.000 0.654 98 V HN 0.141 nan 8.190 nan 0.000 0.451 99 E N 0.449 120.439 120.200 -0.350 0.000 2.209 99 E HA -0.165 4.183 4.350 -0.004 0.000 0.196 99 E C 2.206 178.748 176.600 -0.096 0.000 0.993 99 E CA 1.445 57.688 56.400 -0.263 0.000 0.819 99 E CB -0.405 29.091 29.700 -0.339 0.000 0.745 99 E HN 0.653 nan 8.360 nan 0.000 0.477 100 G N 0.803 109.566 108.800 -0.063 0.000 2.510 100 G HA2 -0.057 3.900 3.960 -0.004 0.000 0.212 100 G HA3 -0.057 3.900 3.960 -0.004 0.000 0.212 100 G C 1.690 176.661 174.900 0.118 0.000 1.151 100 G CA 0.428 45.564 45.100 0.060 0.000 0.817 100 G HN 0.362 nan 8.290 nan 0.000 0.534 101 I N -0.479 120.099 120.570 0.012 0.000 2.852 101 I HA 0.150 4.317 4.170 -0.004 0.000 0.264 101 I C 2.375 178.441 176.117 -0.084 0.000 1.179 101 I CA 1.255 62.576 61.300 0.035 0.000 1.480 101 I CB -0.371 37.627 38.000 -0.003 0.000 1.111 101 I HN 0.315 nan 8.210 nan 0.000 0.441 102 E N 1.593 121.648 120.200 -0.241 0.000 2.147 102 E HA -0.310 4.038 4.350 -0.004 0.000 0.199 102 E C 1.555 177.890 176.600 -0.441 0.000 1.005 102 E CA 1.868 58.036 56.400 -0.386 0.000 0.810 102 E CB -0.863 28.538 29.700 -0.500 0.000 0.736 102 E HN 0.652 nan 8.360 nan 0.000 0.460 103 H N -0.338 118.556 119.070 -0.292 0.000 2.547 103 H HA 0.061 4.615 4.556 -0.004 0.000 0.272 103 H C 0.729 175.696 175.328 -0.602 0.000 0.989 103 H CA 0.980 56.753 56.048 -0.460 0.000 1.214 103 H CB 0.157 29.576 29.762 -0.571 0.000 1.389 103 H HN 0.411 nan 8.280 nan 0.000 0.577 104 H N -0.184 118.887 119.070 0.003 0.000 2.486 104 H HA 0.293 4.846 4.556 -0.004 0.000 0.284 104 H C 0.066 175.361 175.328 -0.054 0.000 1.103 104 H CA -0.045 55.994 56.048 -0.014 0.000 1.089 104 H CB 0.894 30.655 29.762 -0.000 0.000 1.603 104 H HN 0.103 nan 8.280 nan 0.000 0.557 105 L N 1.906 123.095 121.223 -0.057 0.000 2.322 105 L HA 0.241 4.579 4.340 -0.004 0.000 0.281 105 L C 0.672 177.460 176.870 -0.136 0.000 1.014 105 L CA -0.783 54.003 54.840 -0.091 0.000 0.815 105 L CB 1.853 43.826 42.059 -0.143 0.000 1.247 105 L HN 0.105 nan 8.230 nan 0.000 0.421 106 S N 0.553 116.212 115.700 -0.067 0.000 2.600 106 S HA 0.089 4.557 4.470 -0.004 0.000 0.265 106 S C 0.672 175.251 174.600 -0.035 0.000 1.325 106 S CA -0.371 57.815 58.200 -0.025 0.000 1.002 106 S CB 0.571 63.796 63.200 0.042 0.000 0.921 106 S HN 0.641 nan 8.310 nan 0.000 0.554 107 W N 1.054 122.355 121.300 0.002 0.000 2.374 107 W HA -0.066 4.593 4.660 -0.001 0.000 0.288 107 W C 2.576 179.094 176.519 -0.002 0.000 1.218 107 W CA 1.240 58.588 57.345 0.005 0.000 1.245 107 W CB -0.519 28.946 29.460 0.009 0.000 1.126 107 W HN 0.855 nan 8.180 nan 0.000 0.545 108 N N -0.287 118.543 118.700 0.217 0.000 2.084 108 N HA -0.182 4.556 4.740 -0.004 0.000 0.190 108 N C 1.705 177.251 175.510 0.061 0.000 1.030 108 N CA 2.296 55.418 53.050 0.120 0.000 0.849 108 N CB -0.587 37.946 38.487 0.076 0.000 1.012 108 N HN -0.141 nan 8.380 nan 0.000 0.423 109 S N 0.014 115.724 115.700 0.017 0.000 2.368 109 S HA -0.031 4.437 4.470 -0.004 0.000 0.225 109 S C 1.842 176.399 174.600 -0.071 0.000 1.030 109 S CA 0.679 58.852 58.200 -0.046 0.000 0.999 109 S CB -0.226 62.932 63.200 -0.071 0.000 0.844 109 S HN 0.302 nan 8.310 nan 0.000 0.459 110 I N 2.400 122.936 120.570 -0.056 0.000 2.163 110 I HA -0.168 3.999 4.170 -0.004 0.000 0.243 110 I C 1.955 178.101 176.117 0.049 0.000 1.085 110 I CA 1.476 62.738 61.300 -0.063 0.000 1.347 110 I CB -1.459 36.460 38.000 -0.135 0.000 1.044 110 I HN 0.210 nan 8.210 nan 0.000 0.408 111 D N 0.409 120.893 120.400 0.140 0.000 2.144 111 D HA -0.153 4.485 4.640 -0.004 0.000 0.199 111 D C 2.315 178.652 176.300 0.062 0.000 0.984 111 D CA 0.881 54.967 54.000 0.144 0.000 0.834 111 D CB -0.156 40.734 40.800 0.150 0.000 0.955 111 D HN 0.211 nan 8.370 nan 0.000 0.465 112 R N 0.320 120.828 120.500 0.014 0.000 2.090 112 R HA 0.050 4.388 4.340 -0.004 0.000 0.228 112 R C 2.501 178.760 176.300 -0.068 0.000 1.110 112 R CA 0.217 56.302 56.100 -0.025 0.000 0.973 112 R CB -0.624 29.649 30.300 -0.044 0.000 0.869 112 R HN 0.329 nan 8.270 nan 0.000 0.440 113 I N 0.032 120.524 120.570 -0.130 0.000 2.394 113 I HA -0.143 4.025 4.170 -0.004 0.000 0.251 113 I C 2.347 178.415 176.117 -0.083 0.000 1.136 113 I CA 1.277 62.431 61.300 -0.245 0.000 1.425 113 I CB -0.489 37.256 38.000 -0.425 0.000 1.079 113 I HN 0.216 nan 8.210 nan 0.000 0.425 114 G N 0.388 109.189 108.800 0.001 0.000 2.408 114 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.217 114 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.217 114 G C 1.268 176.225 174.900 0.096 0.000 1.150 114 G CA 0.756 45.909 45.100 0.088 0.000 0.776 114 G HN 0.291 nan 8.290 nan 0.000 0.542 115 D N 0.115 120.555 120.400 0.067 0.000 2.149 115 D HA -0.057 4.580 4.640 -0.004 0.000 0.201 115 D C 2.399 178.757 176.300 0.097 0.000 0.972 115 D CA 0.380 54.423 54.000 0.072 0.000 0.835 115 D CB -0.166 40.657 40.800 0.039 0.000 0.966 115 D HN 0.260 nan 8.370 nan 0.000 0.476 116 L N 0.885 122.153 121.223 0.076 0.000 2.046 116 L HA -0.141 4.197 4.340 -0.004 0.000 0.208 116 L C 2.208 179.273 176.870 0.324 0.000 1.077 116 L CA 1.317 56.240 54.840 0.139 0.000 0.747 116 L CB -0.410 41.714 42.059 0.108 0.000 0.896 116 L HN -0.162 nan 8.230 nan 0.000 0.432 117 V N -0.501 119.574 119.914 0.269 0.000 2.407 117 V HA -0.299 3.818 4.120 -0.004 0.000 0.248 117 V C 2.591 178.835 176.094 0.250 0.000 1.055 117 V CA 1.825 64.303 62.300 0.298 0.000 1.049 117 V CB -0.605 31.338 31.823 0.200 0.000 0.662 117 V HN 0.591 nan 8.190 nan 0.000 0.455 118 Q N -0.488 119.423 119.800 0.184 0.000 2.084 118 Q HA -0.244 4.093 4.340 -0.004 0.000 0.202 118 Q C 2.059 178.127 176.000 0.115 0.000 0.978 118 Q CA 2.113 57.996 55.803 0.133 0.000 0.844 118 Q CB -0.626 28.176 28.738 0.107 0.000 0.898 118 Q HN 0.726 nan 8.270 nan 0.000 0.426 119 Y N -0.312 119.977 120.300 -0.018 0.000 2.081 119 Y HA -0.284 4.263 4.550 -0.005 0.000 0.280 119 Y C 1.474 177.251 175.900 -0.204 0.000 1.163 119 Y CA 2.245 60.249 58.100 -0.161 0.000 1.135 119 Y CB -0.451 37.827 38.460 -0.303 0.000 0.970 119 Y HN 0.220 nan 8.280 nan 0.000 0.498 120 F N 0.287 120.307 119.950 0.118 0.000 2.293 120 F HA -0.063 4.462 4.527 -0.003 0.000 0.297 120 F C 2.293 178.076 175.800 -0.030 0.000 1.089 120 F CA 1.376 59.382 58.000 0.009 0.000 1.377 120 F CB -0.255 38.827 39.000 0.136 0.000 1.051 120 F HN 0.077 nan 8.300 nan 0.000 0.511 121 E N 0.318 120.618 120.200 0.167 0.000 2.208 121 E HA -0.205 4.143 4.350 -0.004 0.000 0.193 121 E C 1.854 178.472 176.600 0.030 0.000 0.988 121 E CA 1.222 57.680 56.400 0.097 0.000 0.828 121 E CB -0.171 29.589 29.700 0.100 0.000 0.763 121 E HN 0.602 nan 8.360 nan 0.000 0.478 122 E N 0.411 120.599 120.200 -0.020 0.000 2.481 122 E HA -0.052 4.295 4.350 -0.004 0.000 0.195 122 E C 0.094 176.649 176.600 -0.075 0.000 1.047 122 E CA 0.444 56.816 56.400 -0.046 0.000 0.867 122 E CB 0.368 30.033 29.700 -0.058 0.000 0.858 122 E HN -0.115 nan 8.360 nan 0.000 0.513 123 D N 0.558 120.897 120.400 -0.100 0.000 2.365 123 D HA -0.016 4.621 4.640 -0.004 0.000 0.235 123 D C -0.506 175.765 176.300 -0.047 0.000 1.368 123 D CA -0.388 53.555 54.000 -0.095 0.000 1.001 123 D CB 1.079 41.780 40.800 -0.165 0.000 1.364 123 D HN 0.038 nan 8.370 nan 0.000 0.577 124 D N 2.518 122.915 120.400 -0.005 0.000 2.265 124 D HA -0.178 4.460 4.640 -0.004 0.000 0.208 124 D C 1.470 177.790 176.300 0.034 0.000 0.977 124 D CA 0.898 54.914 54.000 0.028 0.000 0.871 124 D CB 0.518 41.330 40.800 0.020 0.000 0.925 124 D HN 0.455 nan 8.370 nan 0.000 0.485 125 A N 0.882 123.707 122.820 0.008 0.000 1.972 125 A HA -0.167 4.151 4.320 -0.004 0.000 0.219 125 A C 2.278 179.888 177.584 0.043 0.000 1.169 125 A CA 0.970 53.017 52.037 0.015 0.000 0.635 125 A CB -0.406 18.591 19.000 -0.005 0.000 0.810 125 A HN 0.210 nan 8.150 nan 0.000 0.446 126 R N -0.289 120.232 120.500 0.035 0.000 2.090 126 R HA -0.049 4.289 4.340 -0.004 0.000 0.228 126 R C 2.100 178.602 176.300 0.338 0.000 1.110 126 R CA 1.473 57.642 56.100 0.115 0.000 0.973 126 R CB -0.203 30.008 30.300 -0.149 0.000 0.869 126 R HN 0.501 nan 8.270 nan 0.000 0.440 127 K N 0.432 121.011 120.400 0.298 0.000 2.057 127 K HA -0.093 4.224 4.320 -0.004 0.000 0.207 127 K C 1.931 178.587 176.600 0.092 0.000 1.049 127 K CA 0.962 57.361 56.287 0.186 0.000 0.931 127 K CB 0.053 32.611 32.500 0.095 0.000 0.714 127 K HN -0.021 nan 8.250 nan 0.000 0.440 128 K N 1.135 121.583 120.400 0.080 0.000 2.097 128 K HA -0.124 4.193 4.320 -0.004 0.000 0.206 128 K C 1.573 178.209 176.600 0.060 0.000 1.049 128 K CA 1.286 57.603 56.287 0.050 0.000 0.933 128 K CB -0.246 32.277 32.500 0.038 0.000 0.717 128 K HN 0.201 nan 8.250 nan 0.000 0.442 129 D N 0.874 121.329 120.400 0.093 0.000 2.178 129 D HA -0.121 4.516 4.640 -0.004 0.000 0.202 129 D C 1.913 178.277 176.300 0.106 0.000 0.974 129 D CA 0.473 54.530 54.000 0.096 0.000 0.841 129 D CB -0.063 40.806 40.800 0.114 0.000 0.953 129 D HN 0.017 nan 8.370 nan 0.000 0.478 130 L N 1.085 122.392 121.223 0.141 0.000 2.056 130 L HA -0.094 4.243 4.340 -0.004 0.000 0.207 130 L C 1.891 178.775 176.870 0.024 0.000 1.078 130 L CA 1.662 56.561 54.840 0.098 0.000 0.749 130 L CB -0.294 41.791 42.059 0.043 0.000 0.901 130 L HN -0.255 nan 8.230 nan 0.000 0.433 131 K N -0.454 119.952 120.400 0.009 0.000 2.097 131 K HA -0.051 4.267 4.320 -0.004 0.000 0.206 131 K C 2.184 178.786 176.600 0.004 0.000 1.049 131 K CA 1.351 57.632 56.287 -0.009 0.000 0.933 131 K CB -0.345 32.148 32.500 -0.012 0.000 0.717 131 K HN 0.394 nan 8.250 nan 0.000 0.442 132 S N 1.289 117.000 115.700 0.019 0.000 2.359 132 S HA -0.113 4.355 4.470 -0.004 0.000 0.224 132 S C 2.068 176.678 174.600 0.017 0.000 1.035 132 S CA 1.254 59.465 58.200 0.019 0.000 1.018 132 S CB -0.225 62.991 63.200 0.028 0.000 0.876 132 S HN 0.244 nan 8.310 nan 0.000 0.448 133 I N 1.634 122.219 120.570 0.026 0.000 2.226 133 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 133 I C 2.592 178.715 176.117 0.010 0.000 1.100 133 I CA 1.236 62.550 61.300 0.023 0.000 1.374 133 I CB -0.415 37.607 38.000 0.037 0.000 1.057 133 I HN 0.344 nan 8.210 nan 0.000 0.413 134 Q N 0.590 120.390 119.800 0.001 0.000 2.234 134 Q HA -0.215 4.123 4.340 -0.004 0.000 0.206 134 Q C 1.840 177.835 176.000 -0.009 0.000 0.980 134 Q CA 1.246 57.042 55.803 -0.011 0.000 0.869 134 Q CB -0.091 28.632 28.738 -0.026 0.000 0.912 134 Q HN 0.513 nan 8.270 nan 0.000 0.436 135 K N 0.075 120.473 120.400 -0.004 0.000 2.379 135 K HA 0.042 4.360 4.320 -0.004 0.000 0.194 135 K C 1.488 178.088 176.600 0.000 0.000 1.031 135 K CA 0.262 56.547 56.287 -0.003 0.000 1.037 135 K CB 0.322 32.820 32.500 -0.002 0.000 0.824 135 K HN 0.048 nan 8.250 nan 0.000 0.516 136 K N 0.322 120.724 120.400 0.003 0.000 2.305 136 K HA 0.015 4.332 4.320 -0.004 0.000 0.199 136 K C 1.520 178.122 176.600 0.003 0.000 1.047 136 K CA 0.774 57.064 56.287 0.005 0.000 0.976 136 K CB 0.142 32.648 32.500 0.010 0.000 0.765 136 K HN 0.002 nan 8.250 nan 0.000 0.474 137 T N 1.238 115.793 114.554 0.001 0.000 2.814 137 T HA -0.225 4.123 4.350 -0.004 0.000 0.264 137 T C -0.106 174.593 174.700 -0.001 0.000 1.050 137 T CA 1.503 63.603 62.100 -0.000 0.000 1.147 137 T CB -0.287 68.578 68.868 -0.004 0.000 0.833 137 T HN 0.426 nan 8.240 nan 0.000 0.498 138 E N 0.000 120.200 120.200 -0.001 0.000 2.725 138 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 138 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 138 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440