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 3e5o_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 0.000 176.060 176.094 -0.057 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.829 31.823 0.011 0.000 1.184 2 L N 3.746 124.889 121.223 -0.133 0.000 2.461 2 L HA 0.476 4.759 4.340 -0.095 0.000 0.272 2 L C 1.169 177.943 176.870 -0.159 0.000 1.197 2 L CA 0.950 55.573 54.840 -0.362 0.000 0.836 2 L CB 1.178 42.548 42.059 -1.149 0.000 1.105 2 L HN 0.961 nan 8.230 nan 0.000 0.477 3 S N 1.261 116.873 115.700 -0.146 0.000 2.608 3 S HA 0.161 4.574 4.470 -0.095 0.000 0.261 3 S C 0.933 175.580 174.600 0.078 0.000 1.314 3 S CA -0.597 57.595 58.200 -0.013 0.000 0.992 3 S CB 0.708 63.895 63.200 -0.022 0.000 0.935 3 S HN 0.602 nan 8.310 nan 0.000 0.564 4 E N 1.443 121.737 120.200 0.156 0.000 2.118 4 E HA -0.091 4.202 4.350 -0.095 0.000 0.195 4 E C 2.150 178.843 176.600 0.154 0.000 0.992 4 E CA 1.491 58.020 56.400 0.215 0.000 0.804 4 E CB -1.081 28.704 29.700 0.141 0.000 0.741 4 E HN 0.898 nan 8.360 nan 0.000 0.458 5 G N 1.201 110.045 108.800 0.072 0.000 2.418 5 G HA2 -0.273 3.630 3.960 -0.095 0.000 0.217 5 G HA3 -0.273 3.630 3.960 -0.095 0.000 0.217 5 G C 1.468 176.384 174.900 0.026 0.000 1.158 5 G CA 0.699 45.826 45.100 0.045 0.000 0.771 5 G HN 0.281 nan 8.290 nan 0.000 0.545 6 E N -0.329 119.846 120.200 -0.041 0.000 2.077 6 E HA -0.143 4.150 4.350 -0.095 0.000 0.193 6 E C 2.198 178.752 176.600 -0.076 0.000 0.989 6 E CA 0.863 57.189 56.400 -0.123 0.000 0.800 6 E CB -0.217 29.324 29.700 -0.265 0.000 0.746 6 E HN 0.719 nan 8.360 nan 0.000 0.452 7 W N 1.372 122.692 121.300 0.033 0.000 2.338 7 W HA -0.204 4.396 4.660 -0.100 0.000 0.304 7 W C 2.590 179.146 176.519 0.061 0.000 1.212 7 W CA 0.880 58.249 57.345 0.041 0.000 1.264 7 W CB -0.131 29.348 29.460 0.032 0.000 1.142 7 W HN 0.165 nan 8.180 nan 0.000 0.512 8 Q N 0.519 120.484 119.800 0.276 0.000 2.135 8 Q HA -0.229 4.054 4.340 -0.095 0.000 0.204 8 Q C 2.101 178.221 176.000 0.199 0.000 0.981 8 Q CA 1.717 57.641 55.803 0.202 0.000 0.856 8 Q CB -0.419 28.394 28.738 0.125 0.000 0.902 8 Q HN 0.376 nan 8.270 nan 0.000 0.425 9 L N -0.650 120.665 121.223 0.152 0.000 2.017 9 L HA -0.199 4.084 4.340 -0.095 0.000 0.208 9 L C 2.367 179.384 176.870 0.246 0.000 1.073 9 L CA 0.854 55.789 54.840 0.160 0.000 0.745 9 L CB -0.467 41.640 42.059 0.080 0.000 0.894 9 L HN 0.151 nan 8.230 nan 0.000 0.432 10 V N 0.218 120.270 119.914 0.231 0.000 2.287 10 V HA -0.304 3.759 4.120 -0.095 0.000 0.248 10 V C 2.302 178.591 176.094 0.326 0.000 1.053 10 V CA 1.810 64.280 62.300 0.283 0.000 1.027 10 V CB -0.375 31.607 31.823 0.265 0.000 0.646 10 V HN 0.365 nan 8.190 nan 0.000 0.447 11 L N -0.984 120.426 121.223 0.312 0.000 2.313 11 L HA -0.094 4.189 4.340 -0.095 0.000 0.214 11 L C 2.455 179.472 176.870 0.244 0.000 1.119 11 L CA 1.159 56.166 54.840 0.279 0.000 0.809 11 L CB -0.679 41.509 42.059 0.216 0.000 0.933 11 L HN 0.445 nan 8.230 nan 0.000 0.449 12 H N -0.482 118.680 119.070 0.154 0.000 2.357 12 H HA -0.149 4.349 4.556 -0.096 0.000 0.301 12 H C 2.139 177.504 175.328 0.062 0.000 1.082 12 H CA 1.772 57.879 56.048 0.098 0.000 1.342 12 H CB 0.157 29.973 29.762 0.089 0.000 1.389 12 H HN 0.038 nan 8.280 nan 0.000 0.511 13 V N 0.176 120.168 119.914 0.130 0.000 2.548 13 V HA -0.147 3.916 4.120 -0.095 0.000 0.249 13 V C 2.022 178.026 176.094 -0.151 0.000 1.055 13 V CA 1.444 63.727 62.300 -0.028 0.000 1.065 13 V CB -0.513 31.411 31.823 0.168 0.000 0.681 13 V HN 0.689 nan 8.190 nan 0.000 0.462 14 W N 0.434 121.657 121.300 -0.127 0.000 2.402 14 W HA -0.140 4.466 4.660 -0.090 0.000 0.286 14 W C 2.206 178.597 176.519 -0.214 0.000 1.221 14 W CA 1.425 58.672 57.345 -0.163 0.000 1.257 14 W CB -0.166 29.251 29.460 -0.071 0.000 1.120 14 W HN 0.408 nan 8.180 nan 0.000 0.551 15 A N 0.590 123.334 122.820 -0.127 0.000 2.067 15 A HA -0.177 4.086 4.320 -0.095 0.000 0.219 15 A C 1.897 179.274 177.584 -0.345 0.000 1.158 15 A CA 1.216 53.132 52.037 -0.203 0.000 0.661 15 A CB -0.477 18.431 19.000 -0.152 0.000 0.801 15 A HN 0.067 nan 8.150 nan 0.000 0.452 16 K N -0.230 119.882 120.400 -0.480 0.000 2.217 16 K HA 0.017 4.280 4.320 -0.095 0.000 0.202 16 K C 1.796 178.030 176.600 -0.609 0.000 1.051 16 K CA 0.991 56.939 56.287 -0.565 0.000 0.952 16 K CB -0.655 31.317 32.500 -0.880 0.000 0.736 16 K HN 0.372 nan 8.250 nan 0.000 0.453 17 V N 1.703 121.108 119.914 -0.848 0.000 2.548 17 V HA -0.142 3.921 4.120 -0.095 0.000 0.249 17 V C 1.768 177.381 176.094 -0.802 0.000 1.055 17 V CA 1.442 63.039 62.300 -1.172 0.000 1.065 17 V CB -0.385 30.360 31.823 -1.797 0.000 0.681 17 V HN 0.340 nan 8.190 nan 0.000 0.462 18 E N 0.269 120.105 120.200 -0.607 0.000 2.511 18 E HA 0.008 4.301 4.350 -0.095 0.000 0.196 18 E C 2.065 178.544 176.600 -0.202 0.000 1.066 18 E CA 0.685 56.873 56.400 -0.354 0.000 0.871 18 E CB -0.081 29.478 29.700 -0.235 0.000 0.863 18 E HN 0.602 nan 8.360 nan 0.000 0.520 19 A N 1.337 124.046 122.820 -0.184 0.000 2.119 19 A HA -0.097 4.166 4.320 -0.095 0.000 0.216 19 A C 0.981 178.544 177.584 -0.035 0.000 1.152 19 A CA 0.862 52.848 52.037 -0.085 0.000 0.708 19 A CB 0.357 19.322 19.000 -0.059 0.000 0.805 19 A HN 0.085 nan 8.150 nan 0.000 0.460 20 D N -1.356 119.033 120.400 -0.018 0.000 3.118 20 D HA 0.232 4.815 4.640 -0.095 0.000 0.259 20 D C 0.683 177.045 176.300 0.102 0.000 1.292 20 D CA -0.189 53.846 54.000 0.060 0.000 0.784 20 D CB 0.050 40.917 40.800 0.112 0.000 1.413 20 D HN -0.121 nan 8.370 nan 0.000 0.583 21 V N 1.179 121.072 119.914 -0.035 0.000 2.287 21 V HA -0.208 3.855 4.120 -0.095 0.000 0.248 21 V C 2.621 178.722 176.094 0.012 0.000 1.053 21 V CA 2.365 64.618 62.300 -0.078 0.000 1.027 21 V CB -0.670 31.110 31.823 -0.071 0.000 0.646 21 V HN 0.536 nan 8.190 nan 0.000 0.447 22 A N 0.349 123.178 122.820 0.015 0.000 1.933 22 A HA -0.059 4.204 4.320 -0.095 0.000 0.218 22 A C 2.406 179.993 177.584 0.004 0.000 1.175 22 A CA 1.860 53.903 52.037 0.010 0.000 0.628 22 A CB -1.158 17.846 19.000 0.005 0.000 0.814 22 A HN 0.536 nan 8.150 nan 0.000 0.444 23 G N -1.044 107.761 108.800 0.007 0.000 2.421 23 G HA2 -0.227 3.676 3.960 -0.095 0.000 0.216 23 G HA3 -0.227 3.676 3.960 -0.095 0.000 0.216 23 G C 1.359 176.208 174.900 -0.084 0.000 1.171 23 G CA 1.286 46.352 45.100 -0.057 0.000 0.775 23 G HN 0.681 nan 8.290 nan 0.000 0.543 24 H N 0.187 119.192 119.070 -0.108 0.000 2.352 24 H HA -0.000 4.498 4.556 -0.096 0.000 0.299 24 H C 2.837 178.104 175.328 -0.102 0.000 1.097 24 H CA 1.487 57.463 56.048 -0.119 0.000 1.311 24 H CB -0.368 29.294 29.762 -0.166 0.000 1.377 24 H HN 0.364 nan 8.280 nan 0.000 0.504 25 G N -0.051 108.777 108.800 0.046 0.000 2.422 25 G HA2 -0.257 3.646 3.960 -0.095 0.000 0.218 25 G HA3 -0.257 3.646 3.960 -0.095 0.000 0.218 25 G C 1.471 176.325 174.900 -0.077 0.000 1.146 25 G CA 0.627 45.718 45.100 -0.014 0.000 0.769 25 G HN 0.406 nan 8.290 nan 0.000 0.547 26 Q N 0.043 119.795 119.800 -0.081 0.000 2.046 26 Q HA -0.091 4.192 4.340 -0.095 0.000 0.200 26 Q C 2.217 178.134 176.000 -0.138 0.000 0.975 26 Q CA 1.401 57.131 55.803 -0.122 0.000 0.836 26 Q CB -0.060 28.621 28.738 -0.095 0.000 0.896 26 Q HN 0.324 nan 8.270 nan 0.000 0.428 27 D N 0.476 120.808 120.400 -0.114 0.000 2.117 27 D HA -0.114 4.469 4.640 -0.095 0.000 0.198 27 D C 1.798 178.033 176.300 -0.109 0.000 0.982 27 D CA 0.956 54.890 54.000 -0.110 0.000 0.828 27 D CB -0.095 40.636 40.800 -0.115 0.000 0.967 27 D HN 0.224 nan 8.370 nan 0.000 0.464 28 I N 0.319 120.834 120.570 -0.091 0.000 2.202 28 I HA -0.198 3.915 4.170 -0.095 0.000 0.242 28 I C 2.292 178.293 176.117 -0.195 0.000 1.091 28 I CA 0.655 61.906 61.300 -0.081 0.000 1.368 28 I CB -0.044 37.943 38.000 -0.022 0.000 1.058 28 I HN -0.035 nan 8.210 nan 0.000 0.410 29 L N 0.203 121.242 121.223 -0.307 0.000 2.093 29 L HA -0.183 4.100 4.340 -0.095 0.000 0.208 29 L C 2.479 178.841 176.870 -0.846 0.000 1.085 29 L CA 1.237 55.675 54.840 -0.670 0.000 0.755 29 L CB -0.429 41.190 42.059 -0.734 0.000 0.904 29 L HN 0.213 nan 8.230 nan 0.000 0.435 30 I N -0.206 120.105 120.570 -0.432 0.000 2.163 30 I HA -0.320 3.793 4.170 -0.095 0.000 0.243 30 I C 2.830 178.844 176.117 -0.171 0.000 1.085 30 I CA 1.156 62.317 61.300 -0.233 0.000 1.347 30 I CB -0.282 37.638 38.000 -0.133 0.000 1.044 30 I HN 0.231 nan 8.210 nan 0.000 0.408 31 R N 1.367 121.766 120.500 -0.169 0.000 2.081 31 R HA -0.198 4.085 4.340 -0.095 0.000 0.235 31 R C 2.148 178.387 176.300 -0.102 0.000 1.131 31 R CA 1.606 57.627 56.100 -0.130 0.000 0.960 31 R CB -0.840 29.393 30.300 -0.112 0.000 0.856 31 R HN 0.273 nan 8.270 nan 0.000 0.436 32 L N -0.321 120.825 121.223 -0.128 0.000 2.012 32 L HA -0.077 4.206 4.340 -0.095 0.000 0.210 32 L C 1.777 178.700 176.870 0.087 0.000 1.073 32 L CA 1.815 56.645 54.840 -0.016 0.000 0.748 32 L CB -0.638 41.345 42.059 -0.126 0.000 0.891 32 L HN 0.149 nan 8.230 nan 0.000 0.431 33 F N 0.100 120.040 119.950 -0.016 0.000 2.206 33 F HA -0.070 4.398 4.527 -0.097 0.000 0.298 33 F C 2.391 178.148 175.800 -0.073 0.000 1.090 33 F CA 0.995 58.974 58.000 -0.034 0.000 1.323 33 F CB -0.968 37.988 39.000 -0.074 0.000 1.028 33 F HN 0.115 nan 8.300 nan 0.000 0.492 34 K N -0.293 120.157 120.400 0.083 0.000 2.062 34 K HA -0.061 4.202 4.320 -0.095 0.000 0.205 34 K C 2.172 178.699 176.600 -0.123 0.000 1.051 34 K CA 1.475 57.747 56.287 -0.024 0.000 0.941 34 K CB -0.308 32.159 32.500 -0.056 0.000 0.719 34 K HN 0.051 nan 8.250 nan 0.000 0.440 35 S N -0.172 115.413 115.700 -0.192 0.000 2.428 35 S HA -0.038 4.375 4.470 -0.095 0.000 0.230 35 S C 0.324 174.442 174.600 -0.803 0.000 1.014 35 S CA 0.699 58.614 58.200 -0.474 0.000 0.957 35 S CB -0.007 62.888 63.200 -0.508 0.000 0.784 35 S HN 0.314 nan 8.310 nan 0.000 0.499 36 H N -0.563 118.383 119.070 -0.205 0.000 2.651 36 H HA 0.227 4.731 4.556 -0.086 0.000 0.252 36 H C -2.546 172.705 175.328 -0.128 0.000 1.365 36 H CA -1.423 54.438 56.048 -0.311 0.000 1.539 36 H CB 1.069 30.453 29.762 -0.630 0.000 1.621 36 H HN 0.113 nan 8.280 nan 0.000 0.526 37 P HA -0.165 nan 4.420 nan 0.000 0.222 37 P C 1.767 179.082 177.300 0.026 0.000 1.147 37 P CA 0.909 64.017 63.100 0.013 0.000 0.790 37 P CB 0.414 32.103 31.700 -0.018 0.000 0.780 38 E N 0.010 120.219 120.200 0.014 0.000 2.267 38 E HA -0.192 4.101 4.350 -0.095 0.000 0.197 38 E C 1.384 178.011 176.600 0.044 0.000 0.998 38 E CA 2.036 58.463 56.400 0.045 0.000 0.830 38 E CB -1.600 28.147 29.700 0.077 0.000 0.751 38 E HN 0.322 nan 8.360 nan 0.000 0.491 39 T N -0.441 114.109 114.554 -0.007 0.000 2.904 39 T HA -0.091 4.202 4.350 -0.095 0.000 0.267 39 T C 1.986 176.915 174.700 0.382 0.000 1.059 39 T CA 0.919 63.116 62.100 0.162 0.000 1.137 39 T CB -0.360 68.675 68.868 0.277 0.000 0.879 39 T HN 0.148 nan 8.240 nan 0.000 0.467 40 L N 1.697 123.014 121.223 0.157 0.000 2.141 40 L HA 0.158 4.441 4.340 -0.095 0.000 0.209 40 L C 2.433 179.333 176.870 0.050 0.000 1.094 40 L CA 1.867 56.578 54.840 -0.215 0.000 0.763 40 L CB -0.925 40.821 42.059 -0.522 0.000 0.908 40 L HN 0.304 nan 8.230 nan 0.000 0.437 41 E N -0.563 119.688 120.200 0.086 0.000 2.265 41 E HA -0.191 4.102 4.350 -0.095 0.000 0.196 41 E C 1.769 178.440 176.600 0.118 0.000 0.996 41 E CA 0.855 57.311 56.400 0.093 0.000 0.832 41 E CB -0.001 29.754 29.700 0.091 0.000 0.756 41 E HN 0.302 nan 8.360 nan 0.000 0.491 42 K N -0.307 120.191 120.400 0.163 0.000 2.365 42 K HA -0.032 4.231 4.320 -0.095 0.000 0.199 42 K C -0.315 176.211 176.600 -0.124 0.000 1.045 42 K CA 0.390 56.695 56.287 0.029 0.000 0.962 42 K CB 0.022 32.536 32.500 0.024 0.000 0.759 42 K HN 0.144 nan 8.250 nan 0.000 0.469 43 F N 1.544 121.510 119.950 0.027 0.000 2.308 43 F HA 0.136 4.606 4.527 -0.094 0.000 0.370 43 F C 1.011 176.743 175.800 -0.113 0.000 1.100 43 F CA -0.711 57.258 58.000 -0.053 0.000 1.108 43 F CB 1.148 40.188 39.000 0.065 0.000 1.293 43 F HN -0.158 nan 8.300 nan 0.000 0.478 44 D N 1.232 121.639 120.400 0.012 0.000 2.221 44 D HA -0.168 4.415 4.640 -0.095 0.000 0.204 44 D C 2.287 178.560 176.300 -0.045 0.000 0.982 44 D CA 1.038 55.033 54.000 -0.008 0.000 0.857 44 D CB -0.029 40.754 40.800 -0.029 0.000 0.934 44 D HN 0.470 nan 8.370 nan 0.000 0.475 45 R N -0.758 119.630 120.500 -0.187 0.000 2.120 45 R HA -0.111 4.172 4.340 -0.095 0.000 0.234 45 R C 0.864 176.923 176.300 -0.402 0.000 1.123 45 R CA 1.114 56.953 56.100 -0.435 0.000 0.975 45 R CB 0.018 29.805 30.300 -0.856 0.000 0.866 45 R HN 0.130 nan 8.270 nan 0.000 0.446 46 F N -0.497 119.481 119.950 0.047 0.000 2.798 46 F HA 0.195 4.663 4.527 -0.097 0.000 0.328 46 F C 1.266 176.900 175.800 -0.277 0.000 1.098 46 F CA -0.375 57.520 58.000 -0.176 0.000 1.172 46 F CB 0.309 39.111 39.000 -0.330 0.000 1.072 46 F HN -0.047 nan 8.300 nan 0.000 0.555 47 K N 0.992 121.410 120.400 0.030 0.000 2.442 47 K HA -0.153 4.110 4.320 -0.095 0.000 0.198 47 K C 1.497 178.094 176.600 -0.006 0.000 1.042 47 K CA 1.604 57.880 56.287 -0.018 0.000 0.958 47 K CB -0.776 31.735 32.500 0.019 0.000 0.766 47 K HN 0.427 nan 8.250 nan 0.000 0.474 48 H N 0.813 119.890 119.070 0.012 0.000 2.546 48 H HA 0.097 4.597 4.556 -0.095 0.000 0.277 48 H C 0.204 175.539 175.328 0.011 0.000 1.004 48 H CA -0.057 55.998 56.048 0.011 0.000 1.231 48 H CB -0.391 29.381 29.762 0.017 0.000 1.382 48 H HN 0.133 nan 8.280 nan 0.000 0.580 49 L N 2.139 123.106 121.223 -0.426 0.000 2.313 49 L HA 0.146 4.429 4.340 -0.095 0.000 0.282 49 L C 0.742 177.528 176.870 -0.139 0.000 1.092 49 L CA -0.263 54.401 54.840 -0.294 0.000 0.831 49 L CB 1.044 42.903 42.059 -0.334 0.000 1.159 49 L HN -0.009 nan 8.230 nan 0.000 0.442 50 K N 1.045 121.406 120.400 -0.066 0.000 2.402 50 K HA 0.192 4.455 4.320 -0.095 0.000 0.203 50 K C 0.434 177.015 176.600 -0.031 0.000 1.077 50 K CA 0.193 56.456 56.287 -0.040 0.000 1.051 50 K CB 1.035 33.528 32.500 -0.012 0.000 0.907 50 K HN 0.728 nan 8.250 nan 0.000 0.554 51 T N -3.024 111.511 114.554 -0.031 0.000 2.896 51 T HA 0.294 4.587 4.350 -0.095 0.000 0.297 51 T C 0.927 175.611 174.700 -0.025 0.000 1.108 51 T CA -0.729 61.357 62.100 -0.023 0.000 1.004 51 T CB 2.667 71.526 68.868 -0.015 0.000 1.159 51 T HN 0.010 nan 8.240 nan 0.000 0.499 52 E N 0.811 120.997 120.200 -0.023 0.000 2.110 52 E HA -0.098 4.195 4.350 -0.095 0.000 0.193 52 E C 2.213 178.797 176.600 -0.027 0.000 0.988 52 E CA 1.375 57.760 56.400 -0.025 0.000 0.804 52 E CB -0.497 29.185 29.700 -0.029 0.000 0.745 52 E HN 0.784 nan 8.360 nan 0.000 0.458 53 A N 0.972 123.779 122.820 -0.022 0.000 1.933 53 A HA -0.234 4.029 4.320 -0.095 0.000 0.218 53 A C 1.921 179.497 177.584 -0.014 0.000 1.175 53 A CA 1.699 53.725 52.037 -0.018 0.000 0.628 53 A CB -0.484 18.509 19.000 -0.012 0.000 0.814 53 A HN 0.341 nan 8.150 nan 0.000 0.444 54 E N -0.681 119.512 120.200 -0.012 0.000 2.072 54 E HA -0.164 4.129 4.350 -0.095 0.000 0.191 54 E C 2.100 178.686 176.600 -0.023 0.000 0.985 54 E CA 1.373 57.770 56.400 -0.005 0.000 0.801 54 E CB -0.270 29.427 29.700 -0.005 0.000 0.750 54 E HN 0.671 nan 8.360 nan 0.000 0.452 55 M N 0.629 120.204 119.600 -0.042 0.000 2.080 55 M HA -0.208 4.215 4.480 -0.095 0.000 0.260 55 M C 2.149 178.414 176.300 -0.058 0.000 1.068 55 M CA 1.579 56.843 55.300 -0.060 0.000 1.109 55 M CB -0.232 32.347 32.600 -0.035 0.000 1.342 55 M HN -0.071 nan 8.290 nan 0.000 0.405 56 K N 0.098 120.471 120.400 -0.045 0.000 2.209 56 K HA -0.054 4.209 4.320 -0.095 0.000 0.204 56 K C 1.792 178.376 176.600 -0.028 0.000 1.048 56 K CA 1.236 57.496 56.287 -0.044 0.000 0.940 56 K CB -0.144 32.333 32.500 -0.040 0.000 0.729 56 K HN 0.312 nan 8.250 nan 0.000 0.451 57 A N 0.762 123.575 122.820 -0.012 0.000 2.218 57 A HA 0.017 4.280 4.320 -0.095 0.000 0.209 57 A C 0.928 178.527 177.584 0.024 0.000 1.168 57 A CA 0.055 52.096 52.037 0.006 0.000 0.804 57 A CB 0.172 19.181 19.000 0.015 0.000 0.834 57 A HN 0.114 nan 8.150 nan 0.000 0.482 58 S N 0.011 115.723 115.700 0.020 0.000 2.416 58 S HA 0.249 4.662 4.470 -0.095 0.000 0.287 58 S C 0.905 175.537 174.600 0.053 0.000 1.139 58 S CA -0.238 57.998 58.200 0.059 0.000 1.058 58 S CB 0.830 64.067 63.200 0.061 0.000 0.967 58 S HN 0.430 nan 8.310 nan 0.000 0.495 59 E N 3.939 124.184 120.200 0.075 0.000 2.106 59 E HA -0.103 4.190 4.350 -0.095 0.000 0.192 59 E C 1.273 177.939 176.600 0.111 0.000 0.984 59 E CA 1.573 58.015 56.400 0.071 0.000 0.806 59 E CB -0.154 29.585 29.700 0.064 0.000 0.750 59 E HN 0.821 nan 8.360 nan 0.000 0.458 60 D N -0.875 119.628 120.400 0.171 0.000 2.144 60 D HA -0.152 4.431 4.640 -0.095 0.000 0.199 60 D C 1.762 178.268 176.300 0.344 0.000 0.984 60 D CA 0.792 54.951 54.000 0.265 0.000 0.834 60 D CB -0.117 40.877 40.800 0.322 0.000 0.955 60 D HN 0.240 nan 8.370 nan 0.000 0.465 61 L N 0.811 122.139 121.223 0.174 0.000 2.093 61 L HA -0.063 4.220 4.340 -0.095 0.000 0.208 61 L C 2.053 178.878 176.870 -0.075 0.000 1.085 61 L CA 1.750 56.436 54.840 -0.257 0.000 0.755 61 L CB -0.582 41.182 42.059 -0.493 0.000 0.904 61 L HN -0.080 nan 8.230 nan 0.000 0.435 62 K N -0.651 119.742 120.400 -0.010 0.000 2.057 62 K HA -0.197 4.066 4.320 -0.095 0.000 0.207 62 K C 2.188 178.820 176.600 0.053 0.000 1.049 62 K CA 1.399 57.688 56.287 0.003 0.000 0.931 62 K CB -0.046 32.459 32.500 0.009 0.000 0.714 62 K HN 0.246 nan 8.250 nan 0.000 0.440 63 K N -0.514 119.951 120.400 0.107 0.000 2.032 63 K HA -0.213 4.050 4.320 -0.095 0.000 0.209 63 K C 2.196 178.904 176.600 0.179 0.000 1.048 63 K CA 1.778 58.146 56.287 0.136 0.000 0.927 63 K CB -0.294 32.305 32.500 0.165 0.000 0.712 63 K HN 0.310 nan 8.250 nan 0.000 0.441 64 H N -0.140 119.022 119.070 0.154 0.000 2.423 64 H HA -0.016 4.482 4.556 -0.097 0.000 0.297 64 H C 1.904 177.300 175.328 0.113 0.000 1.075 64 H CA 1.491 57.653 56.048 0.190 0.000 1.342 64 H CB -0.327 29.650 29.762 0.359 0.000 1.395 64 H HN 0.301 nan 8.280 nan 0.000 0.530 65 G N -0.410 108.411 108.800 0.035 0.000 2.440 65 G HA2 -0.233 3.670 3.960 -0.095 0.000 0.218 65 G HA3 -0.233 3.670 3.960 -0.095 0.000 0.218 65 G C 1.798 176.681 174.900 -0.027 0.000 1.154 65 G CA 1.157 46.236 45.100 -0.034 0.000 0.767 65 G HN 0.366 nan 8.290 nan 0.000 0.552 66 V N 0.767 120.679 119.914 -0.003 0.000 2.358 66 V HA -0.154 3.909 4.120 -0.095 0.000 0.246 66 V C 3.138 179.230 176.094 -0.005 0.000 1.047 66 V CA 2.257 64.562 62.300 0.007 0.000 1.035 66 V CB -0.836 31.002 31.823 0.024 0.000 0.658 66 V HN 0.380 nan 8.190 nan 0.000 0.452 67 T N 0.159 114.690 114.554 -0.038 0.000 2.665 67 T HA -0.211 4.082 4.350 -0.095 0.000 0.268 67 T C 1.920 176.576 174.700 -0.073 0.000 1.035 67 T CA 1.882 63.944 62.100 -0.063 0.000 1.151 67 T CB -0.279 68.506 68.868 -0.139 0.000 0.862 67 T HN 0.283 nan 8.240 nan 0.000 0.438 68 V N 1.228 121.062 119.914 -0.134 0.000 2.307 68 V HA -0.070 3.993 4.120 -0.095 0.000 0.245 68 V C 2.451 178.556 176.094 0.018 0.000 1.045 68 V CA 1.463 63.735 62.300 -0.048 0.000 1.024 68 V CB -0.559 31.246 31.823 -0.030 0.000 0.651 68 V HN 0.449 nan 8.190 nan 0.000 0.449 69 L N -0.550 120.706 121.223 0.056 0.000 2.217 69 L HA -0.096 4.188 4.340 -0.095 0.000 0.211 69 L C 2.530 179.518 176.870 0.197 0.000 1.107 69 L CA 1.324 56.273 54.840 0.181 0.000 0.783 69 L CB -0.860 41.301 42.059 0.171 0.000 0.919 69 L HN 0.363 nan 8.230 nan 0.000 0.442 70 T N 0.136 114.751 114.554 0.103 0.000 2.821 70 T HA -0.114 4.179 4.350 -0.095 0.000 0.267 70 T C 2.061 176.793 174.700 0.053 0.000 1.046 70 T CA 1.288 63.443 62.100 0.093 0.000 1.139 70 T CB -0.065 68.838 68.868 0.058 0.000 0.871 70 T HN 0.433 nan 8.240 nan 0.000 0.454 71 A N 1.242 124.080 122.820 0.030 0.000 1.898 71 A HA 0.015 4.278 4.320 -0.095 0.000 0.216 71 A C 2.214 179.765 177.584 -0.056 0.000 1.181 71 A CA 1.151 53.193 52.037 0.007 0.000 0.620 71 A CB -0.788 18.230 19.000 0.030 0.000 0.819 71 A HN 0.396 nan 8.150 nan 0.000 0.442 72 L N 0.182 121.341 121.223 -0.107 0.000 2.046 72 L HA -0.014 4.269 4.340 -0.095 0.000 0.208 72 L C 2.403 179.004 176.870 -0.448 0.000 1.077 72 L CA 2.219 56.874 54.840 -0.309 0.000 0.747 72 L CB -1.062 40.789 42.059 -0.346 0.000 0.896 72 L HN 0.312 nan 8.230 nan 0.000 0.432 73 G N -1.097 107.519 108.800 -0.307 0.000 2.418 73 G HA2 -0.274 3.629 3.960 -0.095 0.000 0.217 73 G HA3 -0.274 3.629 3.960 -0.095 0.000 0.217 73 G C 1.610 176.367 174.900 -0.238 0.000 1.158 73 G CA 0.803 45.666 45.100 -0.395 0.000 0.771 73 G HN 0.620 nan 8.290 nan 0.000 0.545 74 A N 0.475 123.233 122.820 -0.102 0.000 1.972 74 A HA 0.065 4.328 4.320 -0.095 0.000 0.219 74 A C 2.390 179.924 177.584 -0.083 0.000 1.169 74 A CA 1.250 53.248 52.037 -0.065 0.000 0.635 74 A CB -0.301 18.688 19.000 -0.018 0.000 0.810 74 A HN 0.396 nan 8.150 nan 0.000 0.446 75 I N -0.523 119.982 120.570 -0.108 0.000 2.286 75 I HA -0.209 3.905 4.170 -0.095 0.000 0.245 75 I C 2.288 178.357 176.117 -0.079 0.000 1.104 75 I CA 0.914 62.181 61.300 -0.055 0.000 1.397 75 I CB -0.230 37.727 38.000 -0.072 0.000 1.072 75 I HN 0.277 nan 8.210 nan 0.000 0.417 76 L N 0.382 121.470 121.223 -0.225 0.000 2.083 76 L HA -0.208 4.075 4.340 -0.095 0.000 0.209 76 L C 2.267 179.001 176.870 -0.226 0.000 1.083 76 L CA 1.433 56.158 54.840 -0.193 0.000 0.752 76 L CB -0.552 41.262 42.059 -0.408 0.000 0.899 76 L HN 0.167 nan 8.230 nan 0.000 0.433 77 K N -0.278 119.997 120.400 -0.208 0.000 2.442 77 K HA -0.082 4.181 4.320 -0.095 0.000 0.198 77 K C 1.622 178.100 176.600 -0.203 0.000 1.042 77 K CA 0.476 56.662 56.287 -0.169 0.000 0.958 77 K CB 0.118 32.562 32.500 -0.093 0.000 0.766 77 K HN 0.081 nan 8.250 nan 0.000 0.474 78 K N 0.863 121.146 120.400 -0.195 0.000 2.459 78 K HA 0.029 4.292 4.320 -0.095 0.000 0.193 78 K C -0.116 176.278 176.600 -0.343 0.000 1.030 78 K CA 0.310 56.491 56.287 -0.177 0.000 1.026 78 K CB 0.187 32.659 32.500 -0.047 0.000 0.809 78 K HN 0.065 nan 8.250 nan 0.000 0.504 79 K N -0.005 119.937 120.400 -0.764 0.000 3.148 79 K HA -0.255 4.008 4.320 -0.095 0.000 0.267 79 K C 0.692 176.696 176.600 -0.993 0.000 0.996 79 K CA 0.273 55.518 56.287 -1.738 0.000 0.737 79 K CB -1.865 29.764 32.500 -1.452 0.000 1.308 79 K HN 0.490 nan 8.250 nan 0.000 0.470 80 G N -0.402 108.055 108.800 -0.571 0.000 2.284 80 G HA2 -0.324 3.579 3.960 -0.095 0.000 0.230 80 G HA3 -0.324 3.579 3.960 -0.095 0.000 0.230 80 G C -0.049 174.329 174.900 -0.870 0.000 1.021 80 G CA 0.336 45.097 45.100 -0.564 0.000 0.619 80 G HN 0.568 nan 8.290 nan 0.000 0.510 81 H N 1.350 120.180 119.070 -0.400 0.000 2.640 81 H HA 0.456 4.957 4.556 -0.091 0.000 0.220 81 H C 1.247 176.493 175.328 -0.137 0.000 1.852 81 H CA 0.463 56.365 56.048 -0.243 0.000 1.275 81 H CB -0.590 29.074 29.762 -0.164 0.000 1.675 81 H HN 0.790 nan 8.280 nan 0.000 0.523 82 H N -0.868 118.211 119.070 0.015 0.000 2.512 82 H HA 0.130 4.627 4.556 -0.097 0.000 0.276 82 H C 1.188 176.527 175.328 0.018 0.000 1.126 82 H CA -0.054 56.001 56.048 0.011 0.000 1.060 82 H CB 0.604 30.371 29.762 0.009 0.000 1.646 82 H HN 0.368 nan 8.280 nan 0.000 0.571 83 E N 2.528 122.851 120.200 0.206 0.000 2.077 83 E HA -0.157 4.136 4.350 -0.095 0.000 0.193 83 E C 2.320 178.975 176.600 0.093 0.000 0.989 83 E CA 1.879 58.367 56.400 0.148 0.000 0.800 83 E CB -0.229 29.523 29.700 0.086 0.000 0.746 83 E HN 0.504 nan 8.360 nan 0.000 0.452 84 A N 0.126 122.991 122.820 0.076 0.000 1.972 84 A HA -0.154 4.109 4.320 -0.095 0.000 0.219 84 A C 1.975 179.588 177.584 0.047 0.000 1.169 84 A CA 1.745 53.812 52.037 0.050 0.000 0.635 84 A CB -0.513 18.511 19.000 0.040 0.000 0.810 84 A HN 0.283 nan 8.150 nan 0.000 0.446 85 E N -0.604 119.631 120.200 0.060 0.000 2.112 85 E HA 0.002 4.295 4.350 -0.095 0.000 0.190 85 E C 1.658 178.274 176.600 0.026 0.000 0.979 85 E CA 0.441 56.867 56.400 0.044 0.000 0.814 85 E CB -0.205 29.524 29.700 0.048 0.000 0.762 85 E HN 0.395 nan 8.360 nan 0.000 0.460 86 L N 0.929 122.157 121.223 0.009 0.000 2.217 86 L HA -0.021 4.262 4.340 -0.095 0.000 0.211 86 L C 1.966 178.827 176.870 -0.016 0.000 1.107 86 L CA 1.406 56.220 54.840 -0.043 0.000 0.783 86 L CB -0.578 41.419 42.059 -0.104 0.000 0.919 86 L HN 0.033 nan 8.230 nan 0.000 0.442 87 K N -0.017 120.389 120.400 0.010 0.000 2.001 87 K HA -0.181 4.082 4.320 -0.095 0.000 0.214 87 K C -0.498 176.110 176.600 0.012 0.000 1.050 87 K CA 2.036 58.330 56.287 0.012 0.000 0.934 87 K CB -0.889 31.621 32.500 0.018 0.000 0.718 87 K HN 0.256 nan 8.250 nan 0.000 0.443 88 P HA -0.144 nan 4.420 nan 0.000 0.219 88 P C 1.465 178.802 177.300 0.062 0.000 1.150 88 P CA 0.939 64.058 63.100 0.032 0.000 0.814 88 P CB 0.014 31.739 31.700 0.041 0.000 0.787 89 L N 0.302 121.566 121.223 0.068 0.000 2.027 89 L HA -0.040 4.243 4.340 -0.095 0.000 0.206 89 L C 2.512 179.452 176.870 0.117 0.000 1.074 89 L CA 2.087 56.988 54.840 0.101 0.000 0.745 89 L CB -1.475 40.590 42.059 0.010 0.000 0.898 89 L HN -0.105 nan 8.230 nan 0.000 0.433 90 A N -1.050 121.798 122.820 0.046 0.000 1.877 90 A HA -0.272 3.991 4.320 -0.095 0.000 0.216 90 A C 2.188 179.786 177.584 0.022 0.000 1.186 90 A CA 1.957 54.062 52.037 0.112 0.000 0.620 90 A CB -0.652 18.393 19.000 0.075 0.000 0.822 90 A HN 0.665 nan 8.150 nan 0.000 0.443 91 Q N -0.009 119.771 119.800 -0.034 0.000 2.050 91 Q HA -0.158 4.125 4.340 -0.095 0.000 0.202 91 Q C 2.524 178.408 176.000 -0.194 0.000 0.980 91 Q CA 2.084 57.808 55.803 -0.133 0.000 0.840 91 Q CB -0.300 28.389 28.738 -0.082 0.000 0.898 91 Q HN 0.862 nan 8.270 nan 0.000 0.424 92 S N -0.240 115.406 115.700 -0.090 0.000 2.387 92 S HA -0.158 4.255 4.470 -0.095 0.000 0.226 92 S C 1.551 175.920 174.600 -0.386 0.000 1.026 92 S CA 1.132 59.176 58.200 -0.259 0.000 0.972 92 S CB -0.365 62.747 63.200 -0.147 0.000 0.814 92 S HN 0.391 nan 8.310 nan 0.000 0.477 93 H N 1.786 120.781 119.070 -0.126 0.000 2.428 93 H HA 0.406 4.904 4.556 -0.097 0.000 0.296 93 H C 2.430 177.611 175.328 -0.244 0.000 1.062 93 H CA 1.110 57.167 56.048 0.014 0.000 1.350 93 H CB -0.546 29.343 29.762 0.211 0.000 1.403 93 H HN 0.578 nan 8.280 nan 0.000 0.533 94 A N -0.095 122.398 122.820 -0.545 0.000 1.855 94 A HA -0.126 4.137 4.320 -0.095 0.000 0.213 94 A C 2.435 179.346 177.584 -1.122 0.000 1.195 94 A CA 2.006 53.303 52.037 -1.232 0.000 0.610 94 A CB -0.797 17.159 19.000 -1.740 0.000 0.837 94 A HN 0.541 nan 8.150 nan 0.000 0.444 95 T N -3.362 110.674 114.554 -0.864 0.000 3.044 95 T HA 0.125 4.418 4.350 -0.095 0.000 0.255 95 T C 1.743 176.246 174.700 -0.329 0.000 1.073 95 T CA 1.325 63.054 62.100 -0.619 0.000 1.125 95 T CB 0.082 68.710 68.868 -0.400 0.000 0.908 95 T HN 0.425 nan 8.240 nan 0.000 0.480 96 K N -0.498 119.660 120.400 -0.403 0.000 2.240 96 K HA 0.094 4.357 4.320 -0.095 0.000 0.202 96 K C 2.118 178.538 176.600 -0.301 0.000 1.053 96 K CA 0.151 56.220 56.287 -0.364 0.000 0.973 96 K CB 0.204 32.386 32.500 -0.529 0.000 0.924 96 K HN 0.295 nan 8.250 nan 0.000 0.477 97 H N 1.425 120.348 119.070 -0.244 0.000 2.544 97 H HA 0.147 4.644 4.556 -0.098 0.000 0.269 97 H C -0.111 175.102 175.328 -0.192 0.000 0.970 97 H CA 0.603 56.494 56.048 -0.261 0.000 1.219 97 H CB 0.471 29.977 29.762 -0.426 0.000 1.421 97 H HN 0.094 nan 8.280 nan 0.000 0.555 98 K N 0.370 120.713 120.400 -0.094 0.000 3.239 98 K HA -0.122 4.141 4.320 -0.095 0.000 0.270 98 K C -0.692 175.884 176.600 -0.040 0.000 1.083 98 K CA 0.224 56.472 56.287 -0.064 0.000 0.782 98 K CB -2.153 30.336 32.500 -0.018 0.000 1.290 98 K HN 0.230 nan 8.250 nan 0.000 0.474 99 I N 1.517 122.088 120.570 0.001 0.000 2.312 99 I HA 0.245 4.358 4.170 -0.095 0.000 0.290 99 I C -1.808 174.323 176.117 0.023 0.000 1.008 99 I CA -2.735 58.580 61.300 0.025 0.000 1.226 99 I CB 0.742 38.883 38.000 0.235 0.000 1.371 99 I HN -0.115 nan 8.210 nan 0.000 0.468 100 P HA 0.189 nan 4.420 nan 0.000 0.271 100 P C 1.358 178.562 177.300 -0.160 0.000 1.218 100 P CA -0.392 62.584 63.100 -0.206 0.000 0.780 100 P CB 1.063 32.480 31.700 -0.471 0.000 0.901 101 I N 1.588 122.059 120.570 -0.166 0.000 2.185 101 I HA -0.262 3.851 4.170 -0.095 0.000 0.246 101 I C 2.006 177.990 176.117 -0.221 0.000 1.088 101 I CA 1.937 63.069 61.300 -0.280 0.000 1.347 101 I CB -1.162 36.648 38.000 -0.316 0.000 1.041 101 I HN 0.470 nan 8.210 nan 0.000 0.415 102 K N 0.744 121.008 120.400 -0.227 0.000 2.211 102 K HA -0.173 4.090 4.320 -0.095 0.000 0.204 102 K C 2.090 178.336 176.600 -0.589 0.000 1.047 102 K CA 1.461 57.520 56.287 -0.379 0.000 0.935 102 K CB -0.513 31.814 32.500 -0.288 0.000 0.728 102 K HN 0.434 nan 8.250 nan 0.000 0.452 103 Y N -0.295 119.735 120.300 -0.450 0.000 2.509 103 Y HA -0.065 4.430 4.550 -0.092 0.000 0.293 103 Y C 1.632 177.476 175.900 -0.094 0.000 1.133 103 Y CA 0.036 57.980 58.100 -0.260 0.000 1.283 103 Y CB 0.122 38.637 38.460 0.091 0.000 1.001 103 Y HN -0.033 nan 8.280 nan 0.000 0.555 104 L N -0.050 121.202 121.223 0.048 0.000 2.156 104 L HA -0.159 4.124 4.340 -0.095 0.000 0.208 104 L C 2.404 179.304 176.870 0.050 0.000 1.095 104 L CA 1.036 55.929 54.840 0.089 0.000 0.770 104 L CB -0.361 41.709 42.059 0.018 0.000 0.914 104 L HN 0.272 nan 8.230 nan 0.000 0.439 105 E N 0.814 120.957 120.200 -0.095 0.000 2.077 105 E HA -0.215 4.078 4.350 -0.095 0.000 0.193 105 E C 2.234 178.865 176.600 0.052 0.000 0.989 105 E CA 1.355 57.718 56.400 -0.062 0.000 0.800 105 E CB -0.111 29.494 29.700 -0.157 0.000 0.746 105 E HN 0.469 nan 8.360 nan 0.000 0.452 106 F N 0.543 120.469 119.950 -0.040 0.000 2.134 106 F HA -0.152 4.338 4.527 -0.062 0.000 0.299 106 F C 2.551 178.349 175.800 -0.003 0.000 1.097 106 F CA 0.356 58.256 58.000 -0.167 0.000 1.264 106 F CB -0.098 38.612 39.000 -0.484 0.000 1.001 106 F HN 0.114 nan 8.300 nan 0.000 0.479 107 I N -0.553 120.158 120.570 0.235 0.000 2.546 107 I HA -0.244 3.869 4.170 -0.095 0.000 0.255 107 I C 2.204 178.409 176.117 0.146 0.000 1.163 107 I CA 0.887 62.296 61.300 0.180 0.000 1.457 107 I CB -0.113 37.999 38.000 0.187 0.000 1.092 107 I HN 0.021 nan 8.210 nan 0.000 0.434 108 S N 0.761 116.548 115.700 0.144 0.000 2.368 108 S HA -0.166 4.247 4.470 -0.095 0.000 0.225 108 S C 1.785 176.475 174.600 0.150 0.000 1.030 108 S CA 1.153 59.427 58.200 0.125 0.000 0.999 108 S CB -0.232 63.040 63.200 0.121 0.000 0.844 108 S HN 0.477 nan 8.310 nan 0.000 0.459 109 E N 1.627 121.931 120.200 0.174 0.000 2.077 109 E HA -0.067 4.226 4.350 -0.095 0.000 0.193 109 E C 2.319 179.034 176.600 0.191 0.000 0.989 109 E CA 1.157 57.671 56.400 0.190 0.000 0.800 109 E CB -0.517 29.314 29.700 0.218 0.000 0.746 109 E HN 0.513 nan 8.360 nan 0.000 0.452 110 A N 0.977 123.896 122.820 0.164 0.000 1.930 110 A HA -0.094 4.169 4.320 -0.095 0.000 0.217 110 A C 2.339 180.008 177.584 0.142 0.000 1.175 110 A CA 0.832 52.946 52.037 0.128 0.000 0.627 110 A CB -0.561 18.483 19.000 0.073 0.000 0.815 110 A HN 0.154 nan 8.150 nan 0.000 0.443 111 I N -0.266 120.383 120.570 0.132 0.000 2.179 111 I HA -0.277 3.836 4.170 -0.095 0.000 0.242 111 I C 2.273 178.473 176.117 0.137 0.000 1.088 111 I CA 1.443 62.822 61.300 0.131 0.000 1.357 111 I CB -0.317 37.763 38.000 0.133 0.000 1.051 111 I HN 0.294 nan 8.210 nan 0.000 0.409 112 I N -0.291 120.395 120.570 0.193 0.000 2.226 112 I HA -0.342 3.771 4.170 -0.095 0.000 0.245 112 I C 2.704 178.983 176.117 0.270 0.000 1.100 112 I CA 1.329 62.794 61.300 0.276 0.000 1.374 112 I CB -0.651 37.542 38.000 0.322 0.000 1.057 112 I HN 0.370 nan 8.210 nan 0.000 0.413 113 H N 0.762 119.922 119.070 0.150 0.000 2.357 113 H HA -0.111 4.387 4.556 -0.096 0.000 0.301 113 H C 2.306 177.693 175.328 0.099 0.000 1.082 113 H CA 1.869 57.999 56.048 0.138 0.000 1.342 113 H CB 0.148 29.961 29.762 0.085 0.000 1.389 113 H HN 0.119 nan 8.280 nan 0.000 0.511 114 V N 1.328 121.342 119.914 0.166 0.000 2.427 114 V HA -0.233 3.830 4.120 -0.095 0.000 0.248 114 V C 2.993 179.039 176.094 -0.080 0.000 1.051 114 V CA 1.297 63.622 62.300 0.042 0.000 1.048 114 V CB -0.550 31.295 31.823 0.037 0.000 0.666 114 V HN 0.309 nan 8.190 nan 0.000 0.456 115 L N -0.546 120.608 121.223 -0.114 0.000 2.131 115 L HA -0.206 4.077 4.340 -0.095 0.000 0.210 115 L C 2.556 179.246 176.870 -0.300 0.000 1.092 115 L CA 1.862 56.521 54.840 -0.302 0.000 0.759 115 L CB -0.677 40.892 42.059 -0.816 0.000 0.903 115 L HN 0.466 nan 8.230 nan 0.000 0.435 116 H N -0.633 118.338 119.070 -0.164 0.000 2.389 116 H HA -0.099 4.400 4.556 -0.094 0.000 0.299 116 H C 2.382 177.668 175.328 -0.071 0.000 1.081 116 H CA 1.706 57.827 56.048 0.122 0.000 1.345 116 H CB 0.185 30.057 29.762 0.183 0.000 1.393 116 H HN 0.111 nan 8.280 nan 0.000 0.520 117 S N -0.026 115.542 115.700 -0.220 0.000 2.356 117 S HA -0.081 4.332 4.470 -0.095 0.000 0.223 117 S C 2.014 176.421 174.600 -0.321 0.000 1.032 117 S CA 1.382 59.425 58.200 -0.262 0.000 1.005 117 S CB -0.054 63.037 63.200 -0.181 0.000 0.867 117 S HN 0.463 nan 8.310 nan 0.000 0.449 118 R N -0.112 120.126 120.500 -0.437 0.000 2.246 118 R HA 0.121 4.404 4.340 -0.095 0.000 0.199 118 R C 0.064 175.832 176.300 -0.886 0.000 0.984 118 R CA 0.658 56.342 56.100 -0.695 0.000 1.015 118 R CB 0.184 29.910 30.300 -0.956 0.000 0.930 118 R HN 0.419 nan 8.270 nan 0.000 0.475 119 H N -0.615 118.385 119.070 -0.117 0.000 2.716 119 H HA 0.167 4.665 4.556 -0.096 0.000 0.230 119 H C -2.024 173.303 175.328 -0.001 0.000 1.401 119 H CA -1.709 54.307 56.048 -0.054 0.000 1.168 119 H CB 0.877 30.611 29.762 -0.047 0.000 1.935 119 H HN 0.074 nan 8.280 nan 0.000 0.538 120 P HA -0.100 nan 4.420 nan 0.000 0.218 120 P C 1.713 179.054 177.300 0.069 0.000 1.149 120 P CA 1.201 64.267 63.100 -0.057 0.000 0.817 120 P CB 0.027 31.615 31.700 -0.186 0.000 0.785 121 G N -0.144 108.702 108.800 0.077 0.000 2.534 121 G HA2 -0.128 3.775 3.960 -0.095 0.000 0.217 121 G HA3 -0.128 3.775 3.960 -0.095 0.000 0.217 121 G C 1.003 175.988 174.900 0.142 0.000 1.128 121 G CA 0.439 45.593 45.100 0.091 0.000 0.784 121 G HN 0.234 nan 8.290 nan 0.000 0.542 122 D N -0.907 119.619 120.400 0.210 0.000 2.462 122 D HA 0.160 4.743 4.640 -0.095 0.000 0.221 122 D C -0.582 175.944 176.300 0.377 0.000 1.173 122 D CA -0.293 53.876 54.000 0.281 0.000 0.831 122 D CB 0.570 41.542 40.800 0.288 0.000 1.001 122 D HN 0.235 nan 8.370 nan 0.000 0.499 123 F N 1.093 121.118 119.950 0.124 0.000 2.556 123 F HA 0.322 4.790 4.527 -0.098 0.000 0.384 123 F C 0.798 176.690 175.800 0.152 0.000 1.493 123 F CA -0.734 57.352 58.000 0.144 0.000 1.119 123 F CB 0.526 39.630 39.000 0.172 0.000 1.280 123 F HN -0.201 nan 8.300 nan 0.000 0.525 124 G N 0.379 109.210 108.800 0.052 0.000 2.570 124 G HA2 0.350 4.253 3.960 -0.095 0.000 0.276 124 G HA3 0.350 4.253 3.960 -0.095 0.000 0.276 124 G C 1.121 175.934 174.900 -0.144 0.000 1.346 124 G CA 0.058 45.151 45.100 -0.011 0.000 1.034 124 G HN 0.430 nan 8.290 nan 0.000 0.512 125 A N -0.336 122.423 122.820 -0.102 0.000 1.933 125 A HA -0.066 4.197 4.320 -0.095 0.000 0.218 125 A C 2.059 179.548 177.584 -0.159 0.000 1.175 125 A CA 2.279 54.230 52.037 -0.143 0.000 0.628 125 A CB -0.589 18.360 19.000 -0.085 0.000 0.814 125 A HN 0.698 nan 8.150 nan 0.000 0.444 126 D N 0.783 121.115 120.400 -0.114 0.000 2.104 126 D HA -0.101 4.482 4.640 -0.095 0.000 0.194 126 D C 1.818 178.042 176.300 -0.128 0.000 0.994 126 D CA 1.753 55.693 54.000 -0.099 0.000 0.830 126 D CB -0.911 39.852 40.800 -0.061 0.000 0.959 126 D HN 0.380 nan 8.370 nan 0.000 0.452 127 A N 0.292 123.021 122.820 -0.151 0.000 1.969 127 A HA -0.180 4.083 4.320 -0.095 0.000 0.218 127 A C 2.295 179.637 177.584 -0.403 0.000 1.169 127 A CA 1.523 53.466 52.037 -0.157 0.000 0.635 127 A CB -0.698 18.290 19.000 -0.019 0.000 0.810 127 A HN 0.290 nan 8.150 nan 0.000 0.445 128 Q N -0.683 118.670 119.800 -0.746 0.000 2.124 128 Q HA -0.097 4.186 4.340 -0.095 0.000 0.202 128 Q C 2.183 178.026 176.000 -0.261 0.000 0.977 128 Q CA 1.239 56.581 55.803 -0.768 0.000 0.850 128 Q CB -0.415 27.958 28.738 -0.609 0.000 0.901 128 Q HN 0.681 nan 8.270 nan 0.000 0.429 129 G N 0.559 109.242 108.800 -0.196 0.000 2.422 129 G HA2 -0.221 3.682 3.960 -0.095 0.000 0.218 129 G HA3 -0.221 3.682 3.960 -0.095 0.000 0.218 129 G C 1.468 176.310 174.900 -0.097 0.000 1.146 129 G CA 0.796 45.828 45.100 -0.114 0.000 0.769 129 G HN 0.415 nan 8.290 nan 0.000 0.547 130 A N 0.312 123.069 122.820 -0.105 0.000 1.902 130 A HA 0.023 4.286 4.320 -0.095 0.000 0.217 130 A C 2.304 179.839 177.584 -0.082 0.000 1.181 130 A CA 2.192 54.158 52.037 -0.117 0.000 0.623 130 A CB -0.352 18.593 19.000 -0.092 0.000 0.818 130 A HN 0.382 nan 8.150 nan 0.000 0.443 131 M N 0.733 120.354 119.600 0.035 0.000 2.175 131 M HA -0.111 4.312 4.480 -0.095 0.000 0.264 131 M C 1.746 178.094 176.300 0.080 0.000 1.063 131 M CA 1.809 57.188 55.300 0.130 0.000 1.119 131 M CB -0.890 31.955 32.600 0.408 0.000 1.377 131 M HN 0.603 nan 8.290 nan 0.000 0.415 132 N N 0.014 118.746 118.700 0.052 0.000 2.069 132 N HA -0.222 4.461 4.740 -0.095 0.000 0.191 132 N C 1.588 177.096 175.510 -0.004 0.000 1.031 132 N CA 1.598 54.669 53.050 0.035 0.000 0.852 132 N CB -0.033 38.461 38.487 0.013 0.000 1.018 132 N HN 0.466 nan 8.380 nan 0.000 0.423 133 K N 0.380 120.745 120.400 -0.058 0.000 2.057 133 K HA -0.081 4.182 4.320 -0.095 0.000 0.207 133 K C 2.149 178.686 176.600 -0.104 0.000 1.049 133 K CA 1.232 57.461 56.287 -0.096 0.000 0.931 133 K CB -0.149 32.251 32.500 -0.166 0.000 0.714 133 K HN 0.233 nan 8.250 nan 0.000 0.440 134 A N 1.342 124.076 122.820 -0.143 0.000 1.930 134 A HA -0.101 4.162 4.320 -0.095 0.000 0.217 134 A C 2.092 179.713 177.584 0.062 0.000 1.175 134 A CA 1.163 53.142 52.037 -0.096 0.000 0.627 134 A CB -0.512 18.434 19.000 -0.090 0.000 0.815 134 A HN 0.150 nan 8.150 nan 0.000 0.443 135 L N -0.860 120.392 121.223 0.049 0.000 2.156 135 L HA -0.116 4.167 4.340 -0.095 0.000 0.208 135 L C 2.492 179.456 176.870 0.156 0.000 1.095 135 L CA 1.041 55.939 54.840 0.097 0.000 0.770 135 L CB -0.533 41.563 42.059 0.060 0.000 0.914 135 L HN 0.437 nan 8.230 nan 0.000 0.439 136 E N 0.231 120.481 120.200 0.085 0.000 2.110 136 E HA -0.244 4.049 4.350 -0.095 0.000 0.193 136 E C 2.129 178.773 176.600 0.073 0.000 0.988 136 E CA 1.104 57.541 56.400 0.061 0.000 0.804 136 E CB -0.079 29.634 29.700 0.020 0.000 0.745 136 E HN 0.273 nan 8.360 nan 0.000 0.458 137 L N 0.573 121.858 121.223 0.102 0.000 2.056 137 L HA -0.124 4.159 4.340 -0.095 0.000 0.207 137 L C 2.096 179.083 176.870 0.195 0.000 1.078 137 L CA 1.410 56.337 54.840 0.144 0.000 0.749 137 L CB -0.607 41.573 42.059 0.202 0.000 0.901 137 L HN 0.075 nan 8.230 nan 0.000 0.433 138 F N 0.464 120.437 119.950 0.037 0.000 2.065 138 F HA -0.284 4.201 4.527 -0.070 0.000 0.298 138 F C 2.537 178.273 175.800 -0.108 0.000 1.112 138 F CA 1.913 59.859 58.000 -0.090 0.000 1.212 138 F CB -0.208 38.733 39.000 -0.099 0.000 0.975 138 F HN -0.001 nan 8.300 nan 0.000 0.476 139 R N 0.373 120.819 120.500 -0.091 0.000 2.096 139 R HA -0.177 4.106 4.340 -0.095 0.000 0.235 139 R C 2.380 178.543 176.300 -0.228 0.000 1.127 139 R CA 1.595 57.543 56.100 -0.253 0.000 0.968 139 R CB -0.502 29.747 30.300 -0.084 0.000 0.861 139 R HN 0.354 nan 8.270 nan 0.000 0.440 140 K N 0.912 121.245 120.400 -0.110 0.000 2.026 140 K HA -0.178 4.085 4.320 -0.095 0.000 0.208 140 K C 1.125 177.670 176.600 -0.092 0.000 1.048 140 K CA 1.976 58.216 56.287 -0.079 0.000 0.929 140 K CB 0.054 32.544 32.500 -0.018 0.000 0.713 140 K HN 0.013 nan 8.250 nan 0.000 0.439 141 D N 0.612 120.961 120.400 -0.084 0.000 2.194 141 D HA -0.066 4.517 4.640 -0.095 0.000 0.204 141 D C 1.930 178.140 176.300 -0.150 0.000 0.964 141 D CA 0.586 54.551 54.000 -0.057 0.000 0.846 141 D CB 0.075 40.921 40.800 0.076 0.000 0.962 141 D HN 0.212 nan 8.370 nan 0.000 0.490 142 I N 1.126 121.505 120.570 -0.318 0.000 2.315 142 I HA -0.155 3.958 4.170 -0.095 0.000 0.248 142 I C 2.336 178.279 176.117 -0.290 0.000 1.117 142 I CA 0.581 61.670 61.300 -0.352 0.000 1.404 142 I CB -0.798 36.815 38.000 -0.644 0.000 1.071 142 I HN -0.111 nan 8.210 nan 0.000 0.419 143 A N 0.910 123.535 122.820 -0.324 0.000 1.933 143 A HA -0.123 4.140 4.320 -0.095 0.000 0.218 143 A C 2.554 180.105 177.584 -0.055 0.000 1.175 143 A CA 1.784 53.676 52.037 -0.242 0.000 0.628 143 A CB -0.596 18.286 19.000 -0.197 0.000 0.814 143 A HN 0.419 nan 8.150 nan 0.000 0.444 144 A N -0.162 122.632 122.820 -0.044 0.000 1.930 144 A HA -0.138 4.125 4.320 -0.095 0.000 0.217 144 A C 2.100 179.711 177.584 0.045 0.000 1.175 144 A CA 1.737 53.777 52.037 0.005 0.000 0.627 144 A CB -0.363 18.636 19.000 -0.002 0.000 0.815 144 A HN 0.553 nan 8.150 nan 0.000 0.443 145 K N -1.514 118.918 120.400 0.054 0.000 2.097 145 K HA -0.094 4.169 4.320 -0.095 0.000 0.205 145 K C 1.824 178.526 176.600 0.170 0.000 1.050 145 K CA 1.480 57.821 56.287 0.091 0.000 0.938 145 K CB -0.355 32.187 32.500 0.071 0.000 0.718 145 K HN 0.669 nan 8.250 nan 0.000 0.442 146 Y N 1.444 121.727 120.300 -0.028 0.000 2.128 146 Y HA -0.299 4.228 4.550 -0.038 0.000 0.284 146 Y C 2.630 178.580 175.900 0.084 0.000 1.154 146 Y CA 1.179 59.294 58.100 0.025 0.000 1.149 146 Y CB 0.023 38.488 38.460 0.008 0.000 0.976 146 Y HN 0.037 nan 8.280 nan 0.000 0.505 147 K N 0.760 121.281 120.400 0.201 0.000 2.057 147 K HA -0.277 3.986 4.320 -0.095 0.000 0.207 147 K C 2.068 178.722 176.600 0.089 0.000 1.049 147 K CA 1.771 58.129 56.287 0.118 0.000 0.931 147 K CB -0.216 32.324 32.500 0.068 0.000 0.714 147 K HN 0.357 nan 8.250 nan 0.000 0.440 148 E N 0.688 120.937 120.200 0.081 0.000 2.049 148 E HA -0.230 4.063 4.350 -0.095 0.000 0.198 148 E C 1.793 178.435 176.600 0.070 0.000 1.007 148 E CA 1.582 58.017 56.400 0.058 0.000 0.809 148 E CB -0.135 29.594 29.700 0.048 0.000 0.749 148 E HN 0.376 nan 8.360 nan 0.000 0.450 149 L N -0.589 120.702 121.223 0.113 0.000 2.610 149 L HA 0.103 4.386 4.340 -0.095 0.000 0.232 149 L C 1.408 178.391 176.870 0.188 0.000 1.149 149 L CA 0.505 55.448 54.840 0.173 0.000 0.872 149 L CB 0.055 42.230 42.059 0.195 0.000 0.992 149 L HN 0.539 nan 8.230 nan 0.000 0.447 150 G N -0.882 107.974 108.800 0.093 0.000 2.130 150 G HA2 -0.313 3.590 3.960 -0.095 0.000 0.216 150 G HA3 -0.313 3.590 3.960 -0.095 0.000 0.216 150 G C 0.098 174.840 174.900 -0.264 0.000 0.999 150 G CA -0.164 44.876 45.100 -0.101 0.000 0.686 150 G HN 0.434 nan 8.290 nan 0.000 0.515 151 Y N -0.746 119.527 120.300 -0.045 0.000 2.682 151 Y HA 0.339 4.823 4.550 -0.111 0.000 0.251 151 Y C 2.062 178.018 175.900 0.093 0.000 1.172 151 Y CA 0.419 58.492 58.100 -0.045 0.000 1.186 151 Y CB 0.585 38.899 38.460 -0.243 0.000 1.216 151 Y HN 0.372 nan 8.280 nan 0.000 0.540 152 Q N 0.984 120.913 119.800 0.215 0.000 2.172 152 Q HA 0.211 4.494 4.340 -0.095 0.000 0.200 152 Q C 1.014 177.074 176.000 0.099 0.000 0.964 152 Q CA 1.162 57.074 55.803 0.181 0.000 0.855 152 Q CB 0.153 28.955 28.738 0.106 0.000 0.918 152 Q HN 0.603 nan 8.270 nan 0.000 0.444 153 G N 0.000 108.832 108.800 0.054 0.000 5.446 153 G HA2 0.000 3.903 3.960 -0.095 0.000 0.244 153 G HA3 0.000 3.903 3.960 -0.095 0.000 0.244 153 G CA 0.000 45.112 45.100 0.020 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925