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 1vxh_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.071 176.094 -0.038 0.000 1.182 1 V CA 0.000 62.308 62.300 0.014 0.000 1.235 1 V CB 0.000 31.848 31.823 0.041 0.000 1.184 2 L N 3.743 124.906 121.223 -0.099 0.000 2.397 2 L HA 0.692 5.034 4.340 0.003 0.000 0.271 2 L C 1.243 178.046 176.870 -0.111 0.000 1.148 2 L CA 1.134 55.774 54.840 -0.334 0.000 0.825 2 L CB 1.501 42.888 42.059 -1.121 0.000 1.117 2 L HN 1.134 nan 8.230 nan 0.000 0.456 3 S N 0.932 116.576 115.700 -0.092 0.000 2.617 3 S HA 0.128 4.600 4.470 0.003 0.000 0.259 3 S C 0.966 175.645 174.600 0.130 0.000 1.301 3 S CA -0.350 57.870 58.200 0.034 0.000 0.984 3 S CB 0.754 63.959 63.200 0.007 0.000 0.954 3 S HN 0.627 nan 8.310 nan 0.000 0.572 4 E N 1.144 121.449 120.200 0.175 0.000 2.110 4 E HA 0.027 4.379 4.350 0.003 0.000 0.193 4 E C 2.062 178.761 176.600 0.164 0.000 0.988 4 E CA 1.688 58.222 56.400 0.223 0.000 0.804 4 E CB -1.103 28.681 29.700 0.141 0.000 0.745 4 E HN 0.845 nan 8.360 nan 0.000 0.458 5 G N 0.042 108.892 108.800 0.084 0.000 2.422 5 G HA2 -0.256 3.706 3.960 0.003 0.000 0.218 5 G HA3 -0.256 3.706 3.960 0.003 0.000 0.218 5 G C 1.392 176.311 174.900 0.031 0.000 1.140 5 G CA 0.756 45.886 45.100 0.051 0.000 0.775 5 G HN 0.309 nan 8.290 nan 0.000 0.545 6 E N -0.474 119.711 120.200 -0.025 0.000 2.072 6 E HA -0.102 4.250 4.350 0.003 0.000 0.191 6 E C 2.138 178.678 176.600 -0.100 0.000 0.985 6 E CA 0.609 56.940 56.400 -0.115 0.000 0.801 6 E CB -0.183 29.368 29.700 -0.248 0.000 0.750 6 E HN 0.697 nan 8.360 nan 0.000 0.452 7 W N 1.389 122.709 121.300 0.034 0.000 2.374 7 W HA -0.166 4.500 4.660 0.009 0.000 0.288 7 W C 2.523 179.077 176.519 0.058 0.000 1.218 7 W CA 0.830 58.200 57.345 0.041 0.000 1.245 7 W CB 0.047 29.526 29.460 0.033 0.000 1.126 7 W HN 0.159 nan 8.180 nan 0.000 0.545 8 Q N 0.456 120.415 119.800 0.265 0.000 2.079 8 Q HA -0.190 4.152 4.340 0.003 0.000 0.200 8 Q C 2.090 178.206 176.000 0.195 0.000 0.974 8 Q CA 1.504 57.426 55.803 0.199 0.000 0.840 8 Q CB -0.374 28.438 28.738 0.125 0.000 0.898 8 Q HN 0.336 nan 8.270 nan 0.000 0.430 9 L N -0.477 120.832 121.223 0.143 0.000 2.083 9 L HA -0.191 4.151 4.340 0.003 0.000 0.209 9 L C 2.308 179.314 176.870 0.227 0.000 1.083 9 L CA 0.716 55.649 54.840 0.155 0.000 0.752 9 L CB -0.398 41.706 42.059 0.075 0.000 0.899 9 L HN 0.141 nan 8.230 nan 0.000 0.433 10 V N -0.066 119.973 119.914 0.208 0.000 2.307 10 V HA -0.251 3.871 4.120 0.003 0.000 0.245 10 V C 2.283 178.553 176.094 0.294 0.000 1.045 10 V CA 1.580 64.028 62.300 0.246 0.000 1.024 10 V CB -0.266 31.678 31.823 0.202 0.000 0.651 10 V HN 0.341 nan 8.190 nan 0.000 0.449 11 L N -0.833 120.566 121.223 0.293 0.000 2.217 11 L HA -0.118 4.224 4.340 0.003 0.000 0.211 11 L C 2.498 179.503 176.870 0.226 0.000 1.107 11 L CA 1.249 56.247 54.840 0.265 0.000 0.783 11 L CB -0.645 41.545 42.059 0.218 0.000 0.919 11 L HN 0.457 nan 8.230 nan 0.000 0.442 12 H N -0.489 118.664 119.070 0.138 0.000 2.326 12 H HA -0.165 4.392 4.556 0.002 0.000 0.301 12 H C 2.135 177.491 175.328 0.047 0.000 1.081 12 H CA 1.979 58.078 56.048 0.084 0.000 1.334 12 H CB -0.001 29.807 29.762 0.077 0.000 1.385 12 H HN 0.030 nan 8.280 nan 0.000 0.504 13 V N 0.343 120.279 119.914 0.037 0.000 2.548 13 V HA -0.158 3.964 4.120 0.003 0.000 0.249 13 V C 2.087 178.049 176.094 -0.221 0.000 1.055 13 V CA 1.574 63.800 62.300 -0.124 0.000 1.065 13 V CB -0.560 31.298 31.823 0.059 0.000 0.681 13 V HN 0.680 nan 8.190 nan 0.000 0.462 14 W N 0.455 121.647 121.300 -0.178 0.000 2.374 14 W HA -0.181 4.480 4.660 0.002 0.000 0.288 14 W C 2.296 178.673 176.519 -0.237 0.000 1.218 14 W CA 1.661 58.888 57.345 -0.198 0.000 1.245 14 W CB -0.267 29.136 29.460 -0.095 0.000 1.126 14 W HN 0.419 nan 8.180 nan 0.000 0.545 15 A N 0.958 123.699 122.820 -0.132 0.000 1.940 15 A HA -0.235 4.087 4.320 0.003 0.000 0.219 15 A C 2.003 179.384 177.584 -0.338 0.000 1.176 15 A CA 1.798 53.718 52.037 -0.195 0.000 0.631 15 A CB -0.608 18.304 19.000 -0.147 0.000 0.814 15 A HN 0.130 nan 8.150 nan 0.000 0.446 16 K N -0.175 119.949 120.400 -0.459 0.000 2.025 16 K HA -0.049 4.273 4.320 0.003 0.000 0.207 16 K C 1.933 178.176 176.600 -0.596 0.000 1.049 16 K CA 1.298 57.284 56.287 -0.501 0.000 0.933 16 K CB -1.238 30.834 32.500 -0.714 0.000 0.714 16 K HN 0.332 nan 8.250 nan 0.000 0.438 17 V N 2.410 121.756 119.914 -0.945 0.000 2.380 17 V HA -0.227 3.895 4.120 0.003 0.000 0.251 17 V C 1.972 177.517 176.094 -0.915 0.000 1.063 17 V CA 1.794 63.270 62.300 -1.373 0.000 1.055 17 V CB -0.557 30.179 31.823 -1.812 0.000 0.657 17 V HN 0.396 nan 8.190 nan 0.000 0.455 18 E N -0.218 119.569 120.200 -0.688 0.000 2.516 18 E HA -0.001 4.351 4.350 0.003 0.000 0.199 18 E C 2.103 178.573 176.600 -0.217 0.000 1.069 18 E CA 0.684 56.852 56.400 -0.386 0.000 0.876 18 E CB -0.113 29.431 29.700 -0.261 0.000 0.843 18 E HN 0.645 nan 8.360 nan 0.000 0.530 19 A N 1.284 123.982 122.820 -0.204 0.000 2.067 19 A HA -0.093 4.229 4.320 0.003 0.000 0.217 19 A C 1.028 178.588 177.584 -0.040 0.000 1.156 19 A CA 0.864 52.846 52.037 -0.093 0.000 0.683 19 A CB 0.389 19.353 19.000 -0.060 0.000 0.808 19 A HN 0.077 nan 8.150 nan 0.000 0.455 20 D N -1.257 119.131 120.400 -0.020 0.000 2.978 20 D HA 0.265 4.907 4.640 0.003 0.000 0.268 20 D C 0.707 177.081 176.300 0.123 0.000 1.252 20 D CA -0.183 53.856 54.000 0.066 0.000 0.771 20 D CB 0.193 41.060 40.800 0.112 0.000 1.361 20 D HN -0.108 nan 8.370 nan 0.000 0.558 21 V N 1.191 121.090 119.914 -0.025 0.000 2.332 21 V HA -0.203 3.919 4.120 0.003 0.000 0.248 21 V C 2.611 178.710 176.094 0.009 0.000 1.055 21 V CA 2.275 64.541 62.300 -0.057 0.000 1.038 21 V CB -0.716 31.069 31.823 -0.064 0.000 0.651 21 V HN 0.528 nan 8.190 nan 0.000 0.450 22 A N 0.529 123.354 122.820 0.008 0.000 1.930 22 A HA -0.043 4.279 4.320 0.003 0.000 0.217 22 A C 2.414 179.989 177.584 -0.015 0.000 1.175 22 A CA 1.834 53.871 52.037 -0.001 0.000 0.627 22 A CB -1.147 17.850 19.000 -0.004 0.000 0.815 22 A HN 0.529 nan 8.150 nan 0.000 0.443 23 G N -1.370 107.419 108.800 -0.018 0.000 2.408 23 G HA2 -0.190 3.772 3.960 0.003 0.000 0.217 23 G HA3 -0.190 3.772 3.960 0.003 0.000 0.217 23 G C 1.391 176.210 174.900 -0.135 0.000 1.150 23 G CA 1.246 46.291 45.100 -0.091 0.000 0.776 23 G HN 0.676 nan 8.290 nan 0.000 0.542 24 H N 0.073 119.077 119.070 -0.110 0.000 2.357 24 H HA 0.050 4.608 4.556 0.002 0.000 0.301 24 H C 2.845 178.108 175.328 -0.109 0.000 1.082 24 H CA 1.447 57.421 56.048 -0.122 0.000 1.342 24 H CB -0.279 29.377 29.762 -0.176 0.000 1.389 24 H HN 0.341 nan 8.280 nan 0.000 0.511 25 G N -0.189 108.626 108.800 0.026 0.000 2.422 25 G HA2 -0.292 3.670 3.960 0.003 0.000 0.218 25 G HA3 -0.292 3.670 3.960 0.003 0.000 0.218 25 G C 1.574 176.425 174.900 -0.081 0.000 1.146 25 G CA 0.695 45.780 45.100 -0.024 0.000 0.769 25 G HN 0.396 nan 8.290 nan 0.000 0.547 26 Q N -0.056 119.691 119.800 -0.088 0.000 2.046 26 Q HA -0.115 4.227 4.340 0.003 0.000 0.200 26 Q C 1.995 177.908 176.000 -0.144 0.000 0.975 26 Q CA 1.454 57.182 55.803 -0.126 0.000 0.836 26 Q CB -0.040 28.637 28.738 -0.102 0.000 0.896 26 Q HN 0.321 nan 8.270 nan 0.000 0.428 27 D N 0.325 120.651 120.400 -0.123 0.000 2.117 27 D HA -0.133 4.509 4.640 0.003 0.000 0.197 27 D C 1.878 178.111 176.300 -0.111 0.000 0.987 27 D CA 0.951 54.882 54.000 -0.115 0.000 0.829 27 D CB -0.123 40.605 40.800 -0.120 0.000 0.961 27 D HN 0.325 nan 8.370 nan 0.000 0.460 28 I N 0.474 120.985 120.570 -0.097 0.000 2.163 28 I HA -0.230 3.942 4.170 0.003 0.000 0.240 28 I C 2.424 178.416 176.117 -0.208 0.000 1.081 28 I CA 0.707 61.955 61.300 -0.087 0.000 1.353 28 I CB -0.139 37.845 38.000 -0.027 0.000 1.054 28 I HN -0.034 nan 8.210 nan 0.000 0.407 29 L N 0.292 121.326 121.223 -0.315 0.000 2.046 29 L HA -0.238 4.104 4.340 0.003 0.000 0.208 29 L C 2.516 178.902 176.870 -0.806 0.000 1.077 29 L CA 1.513 55.944 54.840 -0.682 0.000 0.747 29 L CB -0.475 41.169 42.059 -0.691 0.000 0.896 29 L HN 0.239 nan 8.230 nan 0.000 0.432 30 I N -0.525 119.798 120.570 -0.412 0.000 2.286 30 I HA -0.281 3.891 4.170 0.003 0.000 0.248 30 I C 2.802 178.814 176.117 -0.175 0.000 1.115 30 I CA 0.854 62.016 61.300 -0.230 0.000 1.392 30 I CB -0.214 37.707 38.000 -0.131 0.000 1.065 30 I HN 0.221 nan 8.210 nan 0.000 0.418 31 R N 1.366 121.762 120.500 -0.174 0.000 2.081 31 R HA -0.192 4.149 4.340 0.003 0.000 0.235 31 R C 2.116 178.348 176.300 -0.113 0.000 1.131 31 R CA 1.672 57.689 56.100 -0.139 0.000 0.960 31 R CB -0.925 29.301 30.300 -0.123 0.000 0.856 31 R HN 0.253 nan 8.270 nan 0.000 0.436 32 L N -0.249 120.881 121.223 -0.155 0.000 2.017 32 L HA -0.061 4.281 4.340 0.003 0.000 0.208 32 L C 1.836 178.749 176.870 0.071 0.000 1.073 32 L CA 1.814 56.626 54.840 -0.047 0.000 0.745 32 L CB -0.735 41.223 42.059 -0.167 0.000 0.894 32 L HN 0.139 nan 8.230 nan 0.000 0.432 33 F N -0.058 119.885 119.950 -0.011 0.000 2.234 33 F HA -0.092 4.437 4.527 0.003 0.000 0.299 33 F C 2.334 178.094 175.800 -0.067 0.000 1.087 33 F CA 0.827 58.809 58.000 -0.031 0.000 1.340 33 F CB -1.020 37.939 39.000 -0.068 0.000 1.031 33 F HN 0.093 nan 8.300 nan 0.000 0.500 34 K N -0.165 120.284 120.400 0.081 0.000 2.116 34 K HA 0.046 4.368 4.320 0.003 0.000 0.203 34 K C 2.174 178.703 176.600 -0.119 0.000 1.052 34 K CA 0.859 57.133 56.287 -0.021 0.000 0.952 34 K CB -0.768 31.702 32.500 -0.049 0.000 0.729 34 K HN 0.124 nan 8.250 nan 0.000 0.446 35 S N 0.056 115.650 115.700 -0.177 0.000 2.414 35 S HA -0.028 4.444 4.470 0.003 0.000 0.227 35 S C 0.441 174.562 174.600 -0.798 0.000 1.022 35 S CA 0.616 58.562 58.200 -0.424 0.000 0.958 35 S CB -0.014 62.960 63.200 -0.377 0.000 0.797 35 S HN 0.310 nan 8.310 nan 0.000 0.493 36 H N -0.025 118.937 119.070 -0.179 0.000 2.448 36 H HA 0.251 4.808 4.556 0.001 0.000 0.237 36 H C -2.375 172.897 175.328 -0.092 0.000 1.391 36 H CA -1.637 54.256 56.048 -0.259 0.000 1.477 36 H CB 1.081 30.546 29.762 -0.495 0.000 1.520 36 H HN 0.137 nan 8.280 nan 0.000 0.502 37 P HA -0.193 nan 4.420 nan 0.000 0.219 37 P C 1.755 179.077 177.300 0.036 0.000 1.146 37 P CA 1.061 64.171 63.100 0.017 0.000 0.808 37 P CB 0.400 32.090 31.700 -0.016 0.000 0.779 38 E N 0.219 120.440 120.200 0.035 0.000 2.267 38 E HA -0.193 4.158 4.350 0.003 0.000 0.197 38 E C 1.362 177.991 176.600 0.049 0.000 0.998 38 E CA 2.097 58.536 56.400 0.064 0.000 0.830 38 E CB -1.520 28.248 29.700 0.113 0.000 0.751 38 E HN 0.333 nan 8.360 nan 0.000 0.491 39 T N -0.653 113.905 114.554 0.005 0.000 2.904 39 T HA -0.077 4.275 4.350 0.003 0.000 0.267 39 T C 1.961 176.864 174.700 0.337 0.000 1.059 39 T CA 0.794 62.965 62.100 0.118 0.000 1.137 39 T CB -0.325 68.684 68.868 0.236 0.000 0.879 39 T HN 0.120 nan 8.240 nan 0.000 0.467 40 L N 1.593 122.890 121.223 0.124 0.000 2.131 40 L HA 0.120 4.462 4.340 0.003 0.000 0.210 40 L C 2.369 179.252 176.870 0.022 0.000 1.092 40 L CA 1.721 56.414 54.840 -0.246 0.000 0.759 40 L CB -1.029 40.747 42.059 -0.471 0.000 0.903 40 L HN 0.191 nan 8.230 nan 0.000 0.435 41 E N -0.590 119.657 120.200 0.077 0.000 2.268 41 E HA -0.157 4.195 4.350 0.003 0.000 0.195 41 E C 1.906 178.570 176.600 0.107 0.000 0.995 41 E CA 0.631 57.082 56.400 0.085 0.000 0.836 41 E CB -0.049 29.703 29.700 0.088 0.000 0.763 41 E HN 0.218 nan 8.360 nan 0.000 0.491 42 K N -0.473 120.012 120.400 0.142 0.000 2.283 42 K HA -0.044 4.278 4.320 0.003 0.000 0.202 42 K C -0.216 176.299 176.600 -0.142 0.000 1.048 42 K CA 0.419 56.709 56.287 0.005 0.000 0.948 42 K CB -0.130 32.353 32.500 -0.029 0.000 0.742 42 K HN 0.129 nan 8.250 nan 0.000 0.458 43 F N 1.223 121.182 119.950 0.016 0.000 2.313 43 F HA 0.111 4.639 4.527 0.002 0.000 0.369 43 F C 0.971 176.701 175.800 -0.116 0.000 1.109 43 F CA -0.709 57.252 58.000 -0.066 0.000 1.132 43 F CB 1.151 40.175 39.000 0.039 0.000 1.291 43 F HN -0.138 nan 8.300 nan 0.000 0.496 44 D N 1.022 121.428 120.400 0.010 0.000 2.221 44 D HA -0.149 4.493 4.640 0.003 0.000 0.204 44 D C 2.251 178.520 176.300 -0.051 0.000 0.982 44 D CA 1.184 55.177 54.000 -0.012 0.000 0.857 44 D CB 0.029 40.809 40.800 -0.033 0.000 0.934 44 D HN 0.429 nan 8.370 nan 0.000 0.475 45 R N -1.018 119.361 120.500 -0.201 0.000 2.120 45 R HA -0.067 4.274 4.340 0.003 0.000 0.234 45 R C 0.858 176.979 176.300 -0.299 0.000 1.123 45 R CA 1.038 56.879 56.100 -0.432 0.000 0.975 45 R CB 0.042 29.757 30.300 -0.976 0.000 0.866 45 R HN 0.179 nan 8.270 nan 0.000 0.446 46 F N -1.127 118.881 119.950 0.097 0.000 2.746 46 F HA 0.291 4.819 4.527 0.003 0.000 0.313 46 F C 1.520 177.210 175.800 -0.185 0.000 1.095 46 F CA -0.497 57.449 58.000 -0.090 0.000 1.224 46 F CB 0.018 38.842 39.000 -0.293 0.000 1.060 46 F HN -0.221 nan 8.300 nan 0.000 0.584 47 K N 0.646 121.106 120.400 0.101 0.000 2.163 47 K HA -0.261 4.061 4.320 0.003 0.000 0.210 47 K C 2.050 178.670 176.600 0.033 0.000 1.048 47 K CA 2.065 58.379 56.287 0.044 0.000 0.928 47 K CB -0.345 32.202 32.500 0.078 0.000 0.716 47 K HN 0.468 nan 8.250 nan 0.000 0.459 48 H N -0.429 118.649 119.070 0.013 0.000 2.547 48 H HA 0.032 4.590 4.556 0.004 0.000 0.272 48 H C 0.218 175.552 175.328 0.011 0.000 0.989 48 H CA 0.169 56.224 56.048 0.011 0.000 1.214 48 H CB -0.508 29.264 29.762 0.017 0.000 1.389 48 H HN 0.071 nan 8.280 nan 0.000 0.577 49 L N 1.987 122.935 121.223 -0.458 0.000 2.319 49 L HA 0.127 4.468 4.340 0.003 0.000 0.280 49 L C 1.073 177.851 176.870 -0.152 0.000 1.099 49 L CA -0.254 54.384 54.840 -0.337 0.000 0.828 49 L CB 1.119 42.969 42.059 -0.347 0.000 1.150 49 L HN -0.001 nan 8.230 nan 0.000 0.442 50 K N 0.839 121.189 120.400 -0.083 0.000 2.387 50 K HA 0.155 4.477 4.320 0.003 0.000 0.197 50 K C 0.707 177.284 176.600 -0.039 0.000 1.127 50 K CA 0.438 56.697 56.287 -0.048 0.000 0.950 50 K CB 0.771 33.258 32.500 -0.021 0.000 1.017 50 K HN 0.750 nan 8.250 nan 0.000 0.519 51 T N -1.900 112.632 114.554 -0.037 0.000 2.950 51 T HA 0.271 4.623 4.350 0.003 0.000 0.288 51 T C 1.088 175.769 174.700 -0.031 0.000 1.035 51 T CA -0.727 61.356 62.100 -0.029 0.000 1.028 51 T CB 2.645 71.501 68.868 -0.021 0.000 1.109 51 T HN 0.078 nan 8.240 nan 0.000 0.514 52 E N 0.586 120.770 120.200 -0.027 0.000 2.077 52 E HA -0.106 4.246 4.350 0.003 0.000 0.193 52 E C 2.258 178.839 176.600 -0.032 0.000 0.989 52 E CA 1.242 57.624 56.400 -0.029 0.000 0.800 52 E CB -0.578 29.104 29.700 -0.031 0.000 0.746 52 E HN 0.784 nan 8.360 nan 0.000 0.452 53 A N 1.097 123.900 122.820 -0.027 0.000 1.908 53 A HA -0.255 4.067 4.320 0.003 0.000 0.218 53 A C 1.939 179.509 177.584 -0.024 0.000 1.181 53 A CA 1.808 53.831 52.037 -0.025 0.000 0.627 53 A CB -0.580 18.409 19.000 -0.018 0.000 0.818 53 A HN 0.377 nan 8.150 nan 0.000 0.445 54 E N -0.740 119.445 120.200 -0.025 0.000 2.077 54 E HA -0.190 4.162 4.350 0.003 0.000 0.193 54 E C 2.095 178.669 176.600 -0.043 0.000 0.989 54 E CA 1.474 57.858 56.400 -0.026 0.000 0.800 54 E CB -0.274 29.406 29.700 -0.034 0.000 0.746 54 E HN 0.680 nan 8.360 nan 0.000 0.452 55 M N 0.518 120.084 119.600 -0.056 0.000 2.117 55 M HA -0.165 4.316 4.480 0.003 0.000 0.262 55 M C 2.192 178.451 176.300 -0.068 0.000 1.065 55 M CA 1.385 56.642 55.300 -0.071 0.000 1.114 55 M CB -0.132 32.441 32.600 -0.046 0.000 1.361 55 M HN -0.071 nan 8.290 nan 0.000 0.408 56 K N 0.133 120.501 120.400 -0.053 0.000 2.209 56 K HA -0.092 4.230 4.320 0.003 0.000 0.204 56 K C 1.904 178.481 176.600 -0.037 0.000 1.048 56 K CA 1.348 57.604 56.287 -0.051 0.000 0.940 56 K CB -0.130 32.343 32.500 -0.045 0.000 0.729 56 K HN 0.310 nan 8.250 nan 0.000 0.451 57 A N 0.747 123.553 122.820 -0.024 0.000 2.072 57 A HA -0.018 4.304 4.320 0.003 0.000 0.216 57 A C 1.184 178.773 177.584 0.008 0.000 1.156 57 A CA 0.266 52.300 52.037 -0.006 0.000 0.701 57 A CB 0.056 19.058 19.000 0.004 0.000 0.816 57 A HN 0.155 nan 8.150 nan 0.000 0.458 58 S N -0.001 115.701 115.700 0.004 0.000 2.465 58 S HA 0.170 4.642 4.470 0.003 0.000 0.280 58 S C 0.939 175.562 174.600 0.038 0.000 1.232 58 S CA -0.020 58.203 58.200 0.039 0.000 1.066 58 S CB 0.748 63.967 63.200 0.032 0.000 0.929 58 S HN 0.460 nan 8.310 nan 0.000 0.494 59 E N 3.907 124.146 120.200 0.065 0.000 2.107 59 E HA -0.078 4.274 4.350 0.003 0.000 0.191 59 E C 1.317 177.978 176.600 0.102 0.000 0.982 59 E CA 1.470 57.907 56.400 0.062 0.000 0.809 59 E CB -0.151 29.584 29.700 0.059 0.000 0.756 59 E HN 0.822 nan 8.360 nan 0.000 0.459 60 D N -0.748 119.749 120.400 0.161 0.000 2.117 60 D HA -0.162 4.480 4.640 0.003 0.000 0.197 60 D C 1.810 178.303 176.300 0.323 0.000 0.987 60 D CA 0.875 55.028 54.000 0.256 0.000 0.829 60 D CB -0.159 40.834 40.800 0.321 0.000 0.961 60 D HN 0.233 nan 8.370 nan 0.000 0.460 61 L N 1.142 122.461 121.223 0.159 0.000 2.012 61 L HA -0.136 4.206 4.340 0.003 0.000 0.210 61 L C 2.121 178.938 176.870 -0.089 0.000 1.073 61 L CA 1.911 56.589 54.840 -0.270 0.000 0.748 61 L CB -0.752 41.014 42.059 -0.488 0.000 0.891 61 L HN -0.022 nan 8.230 nan 0.000 0.431 62 K N -0.421 119.961 120.400 -0.029 0.000 2.097 62 K HA -0.262 4.059 4.320 0.003 0.000 0.206 62 K C 2.307 178.931 176.600 0.040 0.000 1.049 62 K CA 1.756 58.035 56.287 -0.013 0.000 0.933 62 K CB -0.185 32.311 32.500 -0.007 0.000 0.717 62 K HN 0.370 nan 8.250 nan 0.000 0.442 63 K N -0.369 120.089 120.400 0.097 0.000 2.057 63 K HA -0.237 4.085 4.320 0.003 0.000 0.207 63 K C 2.071 178.775 176.600 0.174 0.000 1.049 63 K CA 1.822 58.184 56.287 0.126 0.000 0.931 63 K CB -0.238 32.351 32.500 0.149 0.000 0.714 63 K HN 0.263 nan 8.250 nan 0.000 0.440 64 H N -0.274 118.888 119.070 0.153 0.000 2.423 64 H HA 0.033 4.591 4.556 0.003 0.000 0.297 64 H C 1.819 177.213 175.328 0.111 0.000 1.075 64 H CA 1.854 58.019 56.048 0.195 0.000 1.342 64 H CB -0.370 29.620 29.762 0.379 0.000 1.395 64 H HN 0.392 nan 8.280 nan 0.000 0.530 65 G N -0.289 108.516 108.800 0.008 0.000 2.422 65 G HA2 -0.227 3.735 3.960 0.003 0.000 0.218 65 G HA3 -0.227 3.735 3.960 0.003 0.000 0.218 65 G C 1.809 176.679 174.900 -0.050 0.000 1.146 65 G CA 1.125 46.187 45.100 -0.063 0.000 0.769 65 G HN 0.369 nan 8.290 nan 0.000 0.547 66 V N 0.930 120.834 119.914 -0.017 0.000 2.343 66 V HA -0.196 3.926 4.120 0.003 0.000 0.247 66 V C 3.142 179.231 176.094 -0.009 0.000 1.051 66 V CA 2.355 64.655 62.300 -0.001 0.000 1.036 66 V CB -0.995 30.840 31.823 0.020 0.000 0.654 66 V HN 0.382 nan 8.190 nan 0.000 0.451 67 T N 0.040 114.571 114.554 -0.038 0.000 2.684 67 T HA -0.183 4.169 4.350 0.003 0.000 0.267 67 T C 1.931 176.586 174.700 -0.075 0.000 1.036 67 T CA 1.789 63.860 62.100 -0.048 0.000 1.148 67 T CB -0.255 68.583 68.868 -0.050 0.000 0.863 67 T HN 0.289 nan 8.240 nan 0.000 0.436 68 V N 1.309 121.125 119.914 -0.164 0.000 2.358 68 V HA -0.061 4.061 4.120 0.003 0.000 0.246 68 V C 2.449 178.546 176.094 0.005 0.000 1.047 68 V CA 1.372 63.626 62.300 -0.077 0.000 1.035 68 V CB -0.563 31.216 31.823 -0.073 0.000 0.658 68 V HN 0.448 nan 8.190 nan 0.000 0.452 69 L N 0.460 121.709 121.223 0.044 0.000 2.217 69 L HA -0.107 4.235 4.340 0.003 0.000 0.211 69 L C 2.760 179.755 176.870 0.209 0.000 1.107 69 L CA 1.837 56.781 54.840 0.173 0.000 0.783 69 L CB -0.996 41.146 42.059 0.139 0.000 0.919 69 L HN 0.594 nan 8.230 nan 0.000 0.442 70 T N -2.710 111.907 114.554 0.106 0.000 2.857 70 T HA -0.057 4.295 4.350 0.003 0.000 0.266 70 T C 1.989 176.720 174.700 0.052 0.000 1.048 70 T CA 0.847 63.005 62.100 0.096 0.000 1.139 70 T CB -0.233 68.671 68.868 0.061 0.000 0.874 70 T HN 0.262 nan 8.240 nan 0.000 0.455 71 A N 1.551 124.385 122.820 0.025 0.000 1.898 71 A HA 0.160 4.482 4.320 0.003 0.000 0.216 71 A C 2.323 179.859 177.584 -0.080 0.000 1.181 71 A CA 1.494 53.528 52.037 -0.004 0.000 0.620 71 A CB -0.930 18.081 19.000 0.018 0.000 0.819 71 A HN 0.455 nan 8.150 nan 0.000 0.442 72 L N 0.131 121.278 121.223 -0.127 0.000 2.093 72 L HA 0.019 4.361 4.340 0.003 0.000 0.208 72 L C 2.372 178.967 176.870 -0.458 0.000 1.085 72 L CA 2.206 56.844 54.840 -0.338 0.000 0.755 72 L CB -1.010 40.827 42.059 -0.371 0.000 0.904 72 L HN 0.298 nan 8.230 nan 0.000 0.435 73 G N -0.996 107.620 108.800 -0.307 0.000 2.418 73 G HA2 -0.267 3.695 3.960 0.003 0.000 0.217 73 G HA3 -0.267 3.695 3.960 0.003 0.000 0.217 73 G C 1.594 176.339 174.900 -0.258 0.000 1.158 73 G CA 0.741 45.595 45.100 -0.409 0.000 0.771 73 G HN 0.617 nan 8.290 nan 0.000 0.545 74 A N 0.335 123.083 122.820 -0.119 0.000 2.019 74 A HA 0.118 4.439 4.320 0.003 0.000 0.219 74 A C 2.363 179.889 177.584 -0.097 0.000 1.164 74 A CA 1.100 53.091 52.037 -0.076 0.000 0.644 74 A CB -0.249 18.736 19.000 -0.026 0.000 0.805 74 A HN 0.403 nan 8.150 nan 0.000 0.449 75 I N -0.584 119.903 120.570 -0.138 0.000 2.235 75 I HA -0.185 3.987 4.170 0.003 0.000 0.241 75 I C 2.295 178.354 176.117 -0.096 0.000 1.085 75 I CA 0.834 62.084 61.300 -0.082 0.000 1.378 75 I CB -0.296 37.629 38.000 -0.125 0.000 1.076 75 I HN 0.261 nan 8.210 nan 0.000 0.415 76 L N 0.598 121.678 121.223 -0.239 0.000 2.043 76 L HA -0.247 4.095 4.340 0.003 0.000 0.212 76 L C 2.241 178.981 176.870 -0.217 0.000 1.075 76 L CA 1.590 56.314 54.840 -0.193 0.000 0.752 76 L CB -0.635 41.172 42.059 -0.420 0.000 0.891 76 L HN 0.200 nan 8.230 nan 0.000 0.432 77 K N -0.301 119.971 120.400 -0.214 0.000 2.504 77 K HA -0.075 4.247 4.320 0.003 0.000 0.195 77 K C 1.508 177.990 176.600 -0.196 0.000 1.036 77 K CA 0.419 56.605 56.287 -0.168 0.000 0.984 77 K CB 0.126 32.566 32.500 -0.100 0.000 0.788 77 K HN 0.114 nan 8.250 nan 0.000 0.488 78 K N 0.819 121.100 120.400 -0.197 0.000 2.404 78 K HA 0.049 4.371 4.320 0.003 0.000 0.194 78 K C -0.239 176.171 176.600 -0.318 0.000 1.023 78 K CA 0.183 56.368 56.287 -0.170 0.000 1.094 78 K CB 0.332 32.807 32.500 -0.042 0.000 0.841 78 K HN 0.040 nan 8.250 nan 0.000 0.523 79 K N 0.370 120.350 120.400 -0.700 0.000 3.311 79 K HA -0.271 4.051 4.320 0.003 0.000 0.270 79 K C 0.721 176.789 176.600 -0.886 0.000 0.927 79 K CA 0.350 55.674 56.287 -1.605 0.000 0.706 79 K CB -1.857 29.797 32.500 -1.411 0.000 1.418 79 K HN 0.513 nan 8.250 nan 0.000 0.459 80 G N -0.385 108.111 108.800 -0.507 0.000 2.268 80 G HA2 -0.332 3.630 3.960 0.003 0.000 0.240 80 G HA3 -0.332 3.630 3.960 0.003 0.000 0.240 80 G C -0.018 174.346 174.900 -0.893 0.000 1.010 80 G CA 0.366 45.162 45.100 -0.506 0.000 0.618 80 G HN 0.610 nan 8.290 nan 0.000 0.516 81 H N 1.339 120.155 119.070 -0.423 0.000 2.768 81 H HA 0.422 4.981 4.556 0.004 0.000 0.228 81 H C 1.379 176.594 175.328 -0.189 0.000 1.812 81 H CA 0.518 56.393 56.048 -0.289 0.000 1.273 81 H CB -0.567 29.082 29.762 -0.188 0.000 1.631 81 H HN 0.790 nan 8.280 nan 0.000 0.526 82 H N -0.341 118.741 119.070 0.019 0.000 2.528 82 H HA 0.082 4.640 4.556 0.002 0.000 0.282 82 H C 0.760 176.104 175.328 0.027 0.000 1.097 82 H CA -0.141 55.918 56.048 0.017 0.000 1.121 82 H CB 0.587 30.359 29.762 0.017 0.000 1.590 82 H HN 0.477 nan 8.280 nan 0.000 0.553 83 E N 1.675 121.999 120.200 0.206 0.000 2.085 83 E HA -0.185 4.167 4.350 0.003 0.000 0.194 83 E C 1.960 178.627 176.600 0.111 0.000 0.994 83 E CA 1.264 57.762 56.400 0.163 0.000 0.801 83 E CB -0.317 29.436 29.700 0.089 0.000 0.743 83 E HN 0.509 nan 8.360 nan 0.000 0.453 84 A N 1.074 123.948 122.820 0.089 0.000 2.014 84 A HA -0.114 4.208 4.320 0.003 0.000 0.218 84 A C 1.833 179.455 177.584 0.063 0.000 1.163 84 A CA 1.313 53.387 52.037 0.062 0.000 0.652 84 A CB -0.191 18.836 19.000 0.045 0.000 0.808 84 A HN 0.168 nan 8.150 nan 0.000 0.449 85 E N -0.776 119.471 120.200 0.078 0.000 2.250 85 E HA 0.098 4.450 4.350 0.003 0.000 0.192 85 E C 1.777 178.411 176.600 0.057 0.000 0.986 85 E CA 0.425 56.863 56.400 0.063 0.000 0.849 85 E CB -0.103 29.634 29.700 0.061 0.000 0.797 85 E HN 0.568 nan 8.360 nan 0.000 0.482 86 L N 0.434 121.693 121.223 0.059 0.000 2.249 86 L HA 0.040 4.382 4.340 0.003 0.000 0.207 86 L C 2.154 179.033 176.870 0.015 0.000 1.090 86 L CA 0.905 55.751 54.840 0.010 0.000 0.802 86 L CB 0.050 42.076 42.059 -0.055 0.000 0.947 86 L HN -0.036 nan 8.230 nan 0.000 0.453 87 K N 0.371 120.795 120.400 0.039 0.000 2.026 87 K HA -0.144 4.178 4.320 0.003 0.000 0.208 87 K C -0.557 176.064 176.600 0.036 0.000 1.048 87 K CA 1.680 57.988 56.287 0.035 0.000 0.929 87 K CB -1.067 31.456 32.500 0.039 0.000 0.713 87 K HN 0.269 nan 8.250 nan 0.000 0.439 88 P HA -0.144 nan 4.420 nan 0.000 0.217 88 P C 1.474 178.825 177.300 0.085 0.000 1.150 88 P CA 0.880 64.014 63.100 0.056 0.000 0.832 88 P CB -0.024 31.713 31.700 0.062 0.000 0.787 89 L N -0.423 120.848 121.223 0.080 0.000 2.056 89 L HA -0.058 4.284 4.340 0.003 0.000 0.207 89 L C 2.242 179.176 176.870 0.106 0.000 1.078 89 L CA 2.015 56.910 54.840 0.093 0.000 0.749 89 L CB -1.387 40.684 42.059 0.020 0.000 0.901 89 L HN -0.127 nan 8.230 nan 0.000 0.433 90 A N -1.187 121.668 122.820 0.058 0.000 1.930 90 A HA -0.218 4.104 4.320 0.003 0.000 0.217 90 A C 2.169 179.787 177.584 0.058 0.000 1.175 90 A CA 1.652 53.764 52.037 0.126 0.000 0.627 90 A CB -0.518 18.540 19.000 0.095 0.000 0.815 90 A HN 0.653 nan 8.150 nan 0.000 0.443 91 Q N 0.156 119.960 119.800 0.006 0.000 2.046 91 Q HA -0.149 4.193 4.340 0.003 0.000 0.200 91 Q C 2.504 178.422 176.000 -0.136 0.000 0.975 91 Q CA 1.989 57.741 55.803 -0.085 0.000 0.836 91 Q CB -0.307 28.404 28.738 -0.045 0.000 0.896 91 Q HN 0.846 nan 8.270 nan 0.000 0.428 92 S N -0.063 115.624 115.700 -0.022 0.000 2.383 92 S HA -0.172 4.300 4.470 0.003 0.000 0.227 92 S C 1.574 176.031 174.600 -0.237 0.000 1.026 92 S CA 1.221 59.340 58.200 -0.134 0.000 0.981 92 S CB -0.405 62.816 63.200 0.036 0.000 0.818 92 S HN 0.389 nan 8.310 nan 0.000 0.472 93 H N 1.735 120.761 119.070 -0.073 0.000 2.428 93 H HA 0.421 4.979 4.556 0.003 0.000 0.296 93 H C 2.413 177.583 175.328 -0.264 0.000 1.062 93 H CA 1.006 57.064 56.048 0.017 0.000 1.350 93 H CB -0.532 29.353 29.762 0.205 0.000 1.403 93 H HN 0.573 nan 8.280 nan 0.000 0.533 94 A N -0.145 122.360 122.820 -0.525 0.000 1.854 94 A HA -0.134 4.188 4.320 0.003 0.000 0.214 94 A C 2.429 179.298 177.584 -1.191 0.000 1.192 94 A CA 2.077 53.365 52.037 -1.248 0.000 0.611 94 A CB -0.776 17.197 19.000 -1.713 0.000 0.832 94 A HN 0.539 nan 8.150 nan 0.000 0.442 95 T N -3.478 110.573 114.554 -0.839 0.000 3.040 95 T HA 0.138 4.490 4.350 0.003 0.000 0.252 95 T C 1.733 176.223 174.700 -0.351 0.000 1.064 95 T CA 1.243 62.994 62.100 -0.581 0.000 1.110 95 T CB 0.089 68.751 68.868 -0.343 0.000 0.921 95 T HN 0.426 nan 8.240 nan 0.000 0.480 96 K N -0.420 119.713 120.400 -0.446 0.000 2.225 96 K HA 0.077 4.399 4.320 0.003 0.000 0.204 96 K C 2.070 178.374 176.600 -0.493 0.000 1.047 96 K CA 0.250 56.255 56.287 -0.470 0.000 0.970 96 K CB 0.162 32.297 32.500 -0.609 0.000 0.939 96 K HN 0.300 nan 8.250 nan 0.000 0.472 97 H N 1.312 120.237 119.070 -0.242 0.000 2.544 97 H HA 0.157 4.715 4.556 0.003 0.000 0.269 97 H C -0.162 175.047 175.328 -0.198 0.000 0.970 97 H CA 0.493 56.383 56.048 -0.263 0.000 1.219 97 H CB 0.466 29.966 29.762 -0.436 0.000 1.421 97 H HN 0.080 nan 8.280 nan 0.000 0.555 98 K N 0.675 120.974 120.400 -0.169 0.000 3.619 98 K HA -0.129 4.192 4.320 0.003 0.000 0.275 98 K C -0.719 175.843 176.600 -0.063 0.000 0.993 98 K CA 0.248 56.465 56.287 -0.115 0.000 0.787 98 K CB -1.916 30.555 32.500 -0.050 0.000 1.431 98 K HN 0.237 nan 8.250 nan 0.000 0.451 99 I N 2.193 122.755 120.570 -0.013 0.000 2.330 99 I HA 0.235 4.407 4.170 0.003 0.000 0.289 99 I C -1.626 174.512 176.117 0.035 0.000 1.001 99 I CA -2.733 58.588 61.300 0.035 0.000 1.193 99 I CB 0.876 39.020 38.000 0.241 0.000 1.345 99 I HN -0.028 nan 8.210 nan 0.000 0.461 100 P HA 0.150 nan 4.420 nan 0.000 0.269 100 P C 1.249 178.455 177.300 -0.157 0.000 1.215 100 P CA -0.338 62.645 63.100 -0.195 0.000 0.780 100 P CB 1.326 32.756 31.700 -0.450 0.000 0.898 101 I N 1.241 121.718 120.570 -0.155 0.000 2.264 101 I HA -0.239 3.933 4.170 0.003 0.000 0.248 101 I C 2.175 178.154 176.117 -0.231 0.000 1.111 101 I CA 1.806 62.939 61.300 -0.279 0.000 1.382 101 I CB -1.311 36.505 38.000 -0.307 0.000 1.060 101 I HN 0.452 nan 8.210 nan 0.000 0.418 102 K N 0.922 121.183 120.400 -0.231 0.000 2.113 102 K HA -0.220 4.102 4.320 0.003 0.000 0.208 102 K C 2.081 178.327 176.600 -0.591 0.000 1.047 102 K CA 1.617 57.691 56.287 -0.356 0.000 0.928 102 K CB -0.370 31.969 32.500 -0.268 0.000 0.716 102 K HN 0.173 nan 8.250 nan 0.000 0.446 103 Y N 0.612 120.612 120.300 -0.501 0.000 2.293 103 Y HA -0.031 4.520 4.550 0.001 0.000 0.291 103 Y C 1.877 177.682 175.900 -0.158 0.000 1.137 103 Y CA 0.570 58.464 58.100 -0.343 0.000 1.202 103 Y CB -0.552 37.937 38.460 0.048 0.000 0.990 103 Y HN 0.002 nan 8.280 nan 0.000 0.537 104 L N -0.252 120.990 121.223 0.031 0.000 2.083 104 L HA -0.210 4.132 4.340 0.003 0.000 0.209 104 L C 2.447 179.332 176.870 0.024 0.000 1.083 104 L CA 1.657 56.532 54.840 0.058 0.000 0.752 104 L CB -0.550 41.484 42.059 -0.041 0.000 0.899 104 L HN 0.192 nan 8.230 nan 0.000 0.433 105 E N 0.422 120.553 120.200 -0.116 0.000 2.058 105 E HA -0.243 4.109 4.350 0.003 0.000 0.194 105 E C 2.218 178.826 176.600 0.013 0.000 0.997 105 E CA 1.568 57.914 56.400 -0.089 0.000 0.801 105 E CB -0.027 29.565 29.700 -0.180 0.000 0.746 105 E HN 0.312 nan 8.360 nan 0.000 0.450 106 F N 0.912 120.842 119.950 -0.032 0.000 2.102 106 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 106 F C 2.439 178.235 175.800 -0.007 0.000 1.105 106 F CA 0.806 58.714 58.000 -0.153 0.000 1.239 106 F CB -0.927 37.807 39.000 -0.443 0.000 0.991 106 F HN 0.128 nan 8.300 nan 0.000 0.474 107 I N -0.715 119.991 120.570 0.226 0.000 2.394 107 I HA -0.275 3.897 4.170 0.003 0.000 0.251 107 I C 2.260 178.467 176.117 0.151 0.000 1.136 107 I CA 0.943 62.351 61.300 0.180 0.000 1.425 107 I CB -0.242 37.873 38.000 0.192 0.000 1.079 107 I HN 0.013 nan 8.210 nan 0.000 0.425 108 S N 0.654 116.445 115.700 0.152 0.000 2.374 108 S HA -0.257 4.215 4.470 0.003 0.000 0.227 108 S C 1.736 176.429 174.600 0.155 0.000 1.037 108 S CA 1.748 60.032 58.200 0.140 0.000 1.024 108 S CB -0.361 62.920 63.200 0.136 0.000 0.861 108 S HN 0.556 nan 8.310 nan 0.000 0.456 109 E N 1.088 121.390 120.200 0.170 0.000 2.110 109 E HA -0.092 4.260 4.350 0.003 0.000 0.193 109 E C 2.383 179.094 176.600 0.186 0.000 0.988 109 E CA 0.974 57.484 56.400 0.183 0.000 0.804 109 E CB -0.250 29.572 29.700 0.203 0.000 0.745 109 E HN 0.529 nan 8.360 nan 0.000 0.458 110 A N 1.275 124.190 122.820 0.159 0.000 1.873 110 A HA -0.156 4.166 4.320 0.003 0.000 0.215 110 A C 2.181 179.854 177.584 0.149 0.000 1.186 110 A CA 0.973 53.084 52.037 0.123 0.000 0.616 110 A CB -0.572 18.468 19.000 0.067 0.000 0.823 110 A HN 0.120 nan 8.150 nan 0.000 0.442 111 I N -0.327 120.324 120.570 0.135 0.000 2.163 111 I HA -0.291 3.881 4.170 0.003 0.000 0.243 111 I C 2.290 178.491 176.117 0.140 0.000 1.085 111 I CA 1.533 62.911 61.300 0.130 0.000 1.347 111 I CB -0.318 37.763 38.000 0.134 0.000 1.044 111 I HN 0.302 nan 8.210 nan 0.000 0.408 112 I N -0.242 120.446 120.570 0.197 0.000 2.361 112 I HA -0.323 3.848 4.170 0.003 0.000 0.251 112 I C 2.582 178.871 176.117 0.286 0.000 1.133 112 I CA 1.371 62.837 61.300 0.277 0.000 1.413 112 I CB -0.457 37.732 38.000 0.314 0.000 1.073 112 I HN 0.288 nan 8.210 nan 0.000 0.424 113 H N 0.311 119.474 119.070 0.155 0.000 2.326 113 H HA -0.125 4.432 4.556 0.001 0.000 0.301 113 H C 2.160 177.559 175.328 0.120 0.000 1.081 113 H CA 1.909 58.043 56.048 0.145 0.000 1.334 113 H CB 0.052 29.867 29.762 0.089 0.000 1.385 113 H HN 0.029 nan 8.280 nan 0.000 0.504 114 V N 0.643 120.661 119.914 0.173 0.000 2.453 114 V HA -0.200 3.922 4.120 0.003 0.000 0.247 114 V C 2.565 178.628 176.094 -0.051 0.000 1.048 114 V CA 1.496 63.829 62.300 0.055 0.000 1.049 114 V CB -0.492 31.371 31.823 0.066 0.000 0.672 114 V HN 0.431 nan 8.190 nan 0.000 0.457 115 L N -0.388 120.776 121.223 -0.098 0.000 2.083 115 L HA -0.222 4.120 4.340 0.003 0.000 0.209 115 L C 2.555 179.254 176.870 -0.285 0.000 1.083 115 L CA 2.078 56.726 54.840 -0.320 0.000 0.752 115 L CB -0.764 40.686 42.059 -1.014 0.000 0.899 115 L HN 0.475 nan 8.230 nan 0.000 0.433 116 H N -0.380 118.615 119.070 -0.125 0.000 2.363 116 H HA -0.092 4.468 4.556 0.007 0.000 0.301 116 H C 2.401 177.692 175.328 -0.061 0.000 1.074 116 H CA 1.674 57.790 56.048 0.113 0.000 1.354 116 H CB 0.200 30.050 29.762 0.146 0.000 1.397 116 H HN 0.102 nan 8.280 nan 0.000 0.516 117 S N 0.034 115.575 115.700 -0.266 0.000 2.382 117 S HA -0.081 4.391 4.470 0.003 0.000 0.228 117 S C 1.972 176.372 174.600 -0.334 0.000 1.027 117 S CA 1.305 59.332 58.200 -0.288 0.000 0.991 117 S CB -0.029 63.050 63.200 -0.201 0.000 0.823 117 S HN 0.469 nan 8.310 nan 0.000 0.469 118 R N -0.258 119.998 120.500 -0.408 0.000 2.223 118 R HA 0.149 4.491 4.340 0.003 0.000 0.198 118 R C 0.051 175.809 176.300 -0.904 0.000 0.984 118 R CA 0.598 56.300 56.100 -0.663 0.000 1.018 118 R CB 0.228 30.044 30.300 -0.807 0.000 0.945 118 R HN 0.422 nan 8.270 nan 0.000 0.479 119 H N -0.275 118.718 119.070 -0.128 0.000 2.825 119 H HA 0.167 4.724 4.556 0.002 0.000 0.226 119 H C -2.003 173.318 175.328 -0.011 0.000 1.414 119 H CA -1.667 54.342 56.048 -0.064 0.000 1.198 119 H CB 1.020 30.747 29.762 -0.058 0.000 2.013 119 H HN 0.017 nan 8.280 nan 0.000 0.530 120 P HA -0.193 nan 4.420 nan 0.000 0.217 120 P C 1.809 179.158 177.300 0.082 0.000 1.162 120 P CA 1.860 64.936 63.100 -0.040 0.000 0.901 120 P CB -0.118 31.515 31.700 -0.111 0.000 0.793 121 G N -0.982 107.866 108.800 0.080 0.000 2.471 121 G HA2 -0.159 3.803 3.960 0.003 0.000 0.219 121 G HA3 -0.159 3.803 3.960 0.003 0.000 0.219 121 G C 1.188 176.170 174.900 0.137 0.000 1.125 121 G CA 0.548 45.702 45.100 0.090 0.000 0.775 121 G HN 0.236 nan 8.290 nan 0.000 0.548 122 D N -1.107 119.413 120.400 0.200 0.000 2.398 122 D HA 0.130 4.772 4.640 0.003 0.000 0.210 122 D C -0.380 176.131 176.300 0.352 0.000 1.094 122 D CA -0.263 53.891 54.000 0.257 0.000 0.839 122 D CB 0.489 41.429 40.800 0.233 0.000 0.963 122 D HN 0.229 nan 8.370 nan 0.000 0.506 123 F N 1.122 121.133 119.950 0.103 0.000 2.679 123 F HA 0.386 4.916 4.527 0.006 0.000 0.354 123 F C 0.843 176.715 175.800 0.120 0.000 1.423 123 F CA -0.793 57.274 58.000 0.113 0.000 1.141 123 F CB 0.407 39.483 39.000 0.126 0.000 1.168 123 F HN -0.253 nan 8.300 nan 0.000 0.530 124 G N 0.414 109.211 108.800 -0.006 0.000 2.570 124 G HA2 0.337 4.299 3.960 0.003 0.000 0.276 124 G HA3 0.337 4.299 3.960 0.003 0.000 0.276 124 G C 1.156 175.947 174.900 -0.181 0.000 1.346 124 G CA 0.026 45.099 45.100 -0.044 0.000 1.034 124 G HN 0.467 nan 8.290 nan 0.000 0.512 125 A N -0.142 122.608 122.820 -0.118 0.000 1.917 125 A HA -0.142 4.180 4.320 0.003 0.000 0.219 125 A C 2.050 179.537 177.584 -0.162 0.000 1.182 125 A CA 2.486 54.439 52.037 -0.139 0.000 0.633 125 A CB -0.608 18.345 19.000 -0.079 0.000 0.819 125 A HN 0.698 nan 8.150 nan 0.000 0.448 126 D N 0.198 120.524 120.400 -0.123 0.000 2.149 126 D HA 0.025 4.667 4.640 0.003 0.000 0.201 126 D C 1.842 178.067 176.300 -0.126 0.000 0.972 126 D CA 1.425 55.364 54.000 -0.102 0.000 0.835 126 D CB -0.760 40.002 40.800 -0.063 0.000 0.966 126 D HN 0.398 nan 8.370 nan 0.000 0.476 127 A N 0.598 123.319 122.820 -0.164 0.000 1.897 127 A HA -0.188 4.134 4.320 0.003 0.000 0.215 127 A C 2.298 179.657 177.584 -0.375 0.000 1.181 127 A CA 1.586 53.523 52.037 -0.166 0.000 0.620 127 A CB -0.852 18.113 19.000 -0.058 0.000 0.821 127 A HN 0.306 nan 8.150 nan 0.000 0.443 128 Q N -0.407 118.944 119.800 -0.748 0.000 2.135 128 Q HA -0.146 4.196 4.340 0.003 0.000 0.204 128 Q C 1.985 177.851 176.000 -0.224 0.000 0.981 128 Q CA 1.716 57.091 55.803 -0.712 0.000 0.856 128 Q CB -0.486 27.885 28.738 -0.612 0.000 0.902 128 Q HN 0.586 nan 8.270 nan 0.000 0.425 129 G N 0.131 108.823 108.800 -0.179 0.000 2.402 129 G HA2 -0.202 3.760 3.960 0.003 0.000 0.216 129 G HA3 -0.202 3.760 3.960 0.003 0.000 0.216 129 G C 1.432 176.277 174.900 -0.092 0.000 1.162 129 G CA 0.783 45.820 45.100 -0.105 0.000 0.777 129 G HN 0.487 nan 8.290 nan 0.000 0.539 130 A N 0.149 122.908 122.820 -0.102 0.000 1.930 130 A HA 0.088 4.410 4.320 0.003 0.000 0.217 130 A C 2.284 179.814 177.584 -0.091 0.000 1.175 130 A CA 2.075 54.040 52.037 -0.121 0.000 0.627 130 A CB -0.314 18.623 19.000 -0.104 0.000 0.815 130 A HN 0.376 nan 8.150 nan 0.000 0.443 131 M N 0.447 120.060 119.600 0.021 0.000 2.132 131 M HA -0.093 4.389 4.480 0.003 0.000 0.263 131 M C 1.672 178.017 176.300 0.075 0.000 1.065 131 M CA 2.092 57.466 55.300 0.124 0.000 1.122 131 M CB -0.793 32.037 32.600 0.384 0.000 1.365 131 M HN 0.488 nan 8.290 nan 0.000 0.411 132 N N -0.103 118.630 118.700 0.055 0.000 2.120 132 N HA -0.151 4.591 4.740 0.003 0.000 0.188 132 N C 1.493 177.005 175.510 0.003 0.000 1.024 132 N CA 1.659 54.735 53.050 0.043 0.000 0.852 132 N CB -0.054 38.450 38.487 0.028 0.000 1.003 132 N HN 0.405 nan 8.380 nan 0.000 0.424 133 K N -0.196 120.174 120.400 -0.050 0.000 2.063 133 K HA -0.095 4.227 4.320 0.003 0.000 0.208 133 K C 2.012 178.554 176.600 -0.097 0.000 1.048 133 K CA 1.268 57.502 56.287 -0.087 0.000 0.928 133 K CB -0.246 32.162 32.500 -0.153 0.000 0.713 133 K HN 0.279 nan 8.250 nan 0.000 0.442 134 A N 1.431 124.168 122.820 -0.139 0.000 1.898 134 A HA -0.115 4.207 4.320 0.003 0.000 0.216 134 A C 2.131 179.752 177.584 0.062 0.000 1.181 134 A CA 1.185 53.163 52.037 -0.098 0.000 0.620 134 A CB -0.578 18.351 19.000 -0.119 0.000 0.819 134 A HN 0.151 nan 8.150 nan 0.000 0.442 135 L N -0.700 120.556 121.223 0.056 0.000 2.093 135 L HA -0.175 4.167 4.340 0.003 0.000 0.208 135 L C 2.575 179.542 176.870 0.161 0.000 1.085 135 L CA 1.359 56.270 54.840 0.118 0.000 0.755 135 L CB -0.555 41.562 42.059 0.096 0.000 0.904 135 L HN 0.480 nan 8.230 nan 0.000 0.435 136 E N 0.005 120.256 120.200 0.085 0.000 2.077 136 E HA -0.256 4.096 4.350 0.003 0.000 0.193 136 E C 2.115 178.752 176.600 0.062 0.000 0.989 136 E CA 1.043 57.475 56.400 0.054 0.000 0.800 136 E CB -0.152 29.559 29.700 0.019 0.000 0.746 136 E HN 0.247 nan 8.360 nan 0.000 0.452 137 L N 0.869 122.148 121.223 0.093 0.000 2.042 137 L HA -0.181 4.161 4.340 0.003 0.000 0.210 137 L C 2.136 179.106 176.870 0.166 0.000 1.076 137 L CA 1.557 56.481 54.840 0.140 0.000 0.749 137 L CB -0.654 41.533 42.059 0.213 0.000 0.893 137 L HN 0.079 nan 8.230 nan 0.000 0.432 138 F N 0.436 120.385 119.950 -0.002 0.000 2.095 138 F HA -0.235 4.292 4.527 0.001 0.000 0.298 138 F C 2.578 178.301 175.800 -0.129 0.000 1.104 138 F CA 1.881 59.803 58.000 -0.129 0.000 1.232 138 F CB -0.388 38.538 39.000 -0.124 0.000 0.987 138 F HN 0.027 nan 8.300 nan 0.000 0.475 139 R N 0.316 120.706 120.500 -0.183 0.000 2.075 139 R HA -0.160 4.182 4.340 0.003 0.000 0.232 139 R C 2.450 178.588 176.300 -0.269 0.000 1.126 139 R CA 1.539 57.448 56.100 -0.319 0.000 0.963 139 R CB -0.473 29.747 30.300 -0.133 0.000 0.858 139 R HN 0.321 nan 8.270 nan 0.000 0.435 140 K N 0.764 121.082 120.400 -0.136 0.000 2.057 140 K HA -0.172 4.150 4.320 0.003 0.000 0.207 140 K C 1.156 177.694 176.600 -0.103 0.000 1.049 140 K CA 1.919 58.151 56.287 -0.093 0.000 0.931 140 K CB 0.049 32.533 32.500 -0.028 0.000 0.714 140 K HN 0.011 nan 8.250 nan 0.000 0.440 141 D N 0.649 120.992 120.400 -0.094 0.000 2.183 141 D HA -0.062 4.580 4.640 0.003 0.000 0.203 141 D C 1.917 178.127 176.300 -0.149 0.000 0.969 141 D CA 0.785 54.751 54.000 -0.057 0.000 0.842 141 D CB 0.002 40.844 40.800 0.069 0.000 0.957 141 D HN 0.279 nan 8.370 nan 0.000 0.484 142 I N 0.947 121.326 120.570 -0.319 0.000 2.252 142 I HA -0.225 3.947 4.170 0.003 0.000 0.245 142 I C 2.364 178.300 176.117 -0.302 0.000 1.102 142 I CA 0.859 61.939 61.300 -0.367 0.000 1.385 142 I CB -0.195 37.406 38.000 -0.665 0.000 1.064 142 I HN -0.071 nan 8.210 nan 0.000 0.414 143 A N 0.787 123.408 122.820 -0.331 0.000 1.972 143 A HA -0.145 4.177 4.320 0.003 0.000 0.219 143 A C 2.517 180.066 177.584 -0.059 0.000 1.169 143 A CA 1.772 53.658 52.037 -0.253 0.000 0.635 143 A CB -0.654 18.223 19.000 -0.204 0.000 0.810 143 A HN 0.442 nan 8.150 nan 0.000 0.446 144 A N -0.587 122.205 122.820 -0.046 0.000 1.969 144 A HA -0.069 4.253 4.320 0.003 0.000 0.218 144 A C 2.020 179.634 177.584 0.050 0.000 1.169 144 A CA 1.938 53.979 52.037 0.006 0.000 0.635 144 A CB -0.262 18.738 19.000 -0.001 0.000 0.810 144 A HN 0.339 nan 8.150 nan 0.000 0.445 145 K N -0.915 119.524 120.400 0.065 0.000 2.062 145 K HA -0.010 4.312 4.320 0.003 0.000 0.205 145 K C 1.633 178.341 176.600 0.180 0.000 1.051 145 K CA 1.076 57.425 56.287 0.103 0.000 0.941 145 K CB -0.782 31.774 32.500 0.095 0.000 0.719 145 K HN 0.530 nan 8.250 nan 0.000 0.440 146 Y N 1.539 121.826 120.300 -0.021 0.000 2.114 146 Y HA -0.228 4.326 4.550 0.005 0.000 0.282 146 Y C 2.335 178.283 175.900 0.079 0.000 1.165 146 Y CA 1.481 59.598 58.100 0.028 0.000 1.148 146 Y CB -0.470 37.992 38.460 0.004 0.000 0.972 146 Y HN 0.072 nan 8.280 nan 0.000 0.504 147 K N 0.503 121.025 120.400 0.203 0.000 2.032 147 K HA -0.279 4.043 4.320 0.003 0.000 0.209 147 K C 2.194 178.845 176.600 0.085 0.000 1.048 147 K CA 1.867 58.223 56.287 0.114 0.000 0.927 147 K CB -0.258 32.282 32.500 0.066 0.000 0.712 147 K HN 0.457 nan 8.250 nan 0.000 0.441 148 E N 0.614 120.862 120.200 0.079 0.000 2.070 148 E HA -0.221 4.131 4.350 0.003 0.000 0.197 148 E C 1.834 178.471 176.600 0.062 0.000 1.004 148 E CA 1.431 57.865 56.400 0.056 0.000 0.805 148 E CB -0.125 29.605 29.700 0.050 0.000 0.744 148 E HN 0.386 nan 8.360 nan 0.000 0.451 149 L N -0.680 120.604 121.223 0.102 0.000 2.552 149 L HA 0.146 4.488 4.340 0.003 0.000 0.227 149 L C 1.424 178.371 176.870 0.129 0.000 1.146 149 L CA 0.527 55.451 54.840 0.140 0.000 0.858 149 L CB 0.191 42.355 42.059 0.175 0.000 0.969 149 L HN 0.548 nan 8.230 nan 0.000 0.451 150 G N -1.295 107.544 108.800 0.065 0.000 2.138 150 G HA2 -0.302 3.660 3.960 0.003 0.000 0.193 150 G HA3 -0.302 3.660 3.960 0.003 0.000 0.193 150 G C 0.142 174.901 174.900 -0.235 0.000 0.998 150 G CA -0.237 44.798 45.100 -0.109 0.000 0.668 150 G HN 0.325 nan 8.290 nan 0.000 0.516 151 Y N -0.339 119.930 120.300 -0.052 0.000 2.481 151 Y HA 0.395 4.946 4.550 0.002 0.000 0.247 151 Y C 1.484 177.433 175.900 0.080 0.000 1.151 151 Y CA -0.082 57.984 58.100 -0.056 0.000 1.238 151 Y CB 0.515 38.820 38.460 -0.259 0.000 1.179 151 Y HN 0.310 nan 8.280 nan 0.000 0.524 152 Q N 1.973 121.904 119.800 0.217 0.000 2.604 152 Q HA 0.322 4.664 4.340 0.003 0.000 0.307 152 Q C 0.322 176.389 176.000 0.112 0.000 1.208 152 Q CA 1.296 57.200 55.803 0.168 0.000 1.059 152 Q CB -0.735 28.053 28.738 0.083 0.000 1.127 152 Q HN 0.568 nan 8.270 nan 0.000 0.425 153 G N 0.000 108.884 108.800 0.139 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 153 G CA 0.000 45.145 45.100 0.075 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925