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 3k75_1_B DATA FIRST_RESID 2 DATA SEQUENCE PEIRLRHVVS CSSQDSTHCA ENLLKADTXR KWRAAKAGEK TISVVLQLEK DATA SEQUENCE EEQIHSVDIG NDGSAFVEVL VGSSAGGAGE QDYEVLLVTS SFMSPSESRS DATA SEQUENCE GSNPNRVRMF GPDKLVRAAA EKRWDRVKIV CSQPYSKDSP FGLSFVRFHS DATA SEQUENCE PP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.458 177.300 0.264 0.000 1.155 2 P CA 0.000 63.217 63.100 0.194 0.000 0.800 2 P CB 0.000 31.764 31.700 0.106 0.000 0.726 3 E N 2.102 122.407 120.200 0.176 0.000 2.480 3 E HA 0.107 4.457 4.350 -0.001 0.000 0.258 3 E C 0.157 176.761 176.600 0.007 0.000 0.984 3 E CA 0.200 56.585 56.400 -0.026 0.000 0.930 3 E CB 0.815 30.507 29.700 -0.013 0.000 0.936 3 E HN 0.319 nan 8.360 nan 0.000 0.466 4 I N 3.863 124.429 120.570 -0.007 0.000 2.638 4 I HA 0.086 4.256 4.170 -0.001 0.000 0.286 4 I C 0.802 176.937 176.117 0.031 0.000 1.088 4 I CA -0.060 61.264 61.300 0.041 0.000 1.397 4 I CB 0.607 38.654 38.000 0.078 0.000 1.414 4 I HN 0.261 nan 8.210 nan 0.000 0.566 5 R N 6.057 126.570 120.500 0.022 0.000 2.265 5 R HA 0.495 4.834 4.340 -0.001 0.000 0.319 5 R C -1.038 175.263 176.300 0.002 0.000 1.006 5 R CA -0.738 55.372 56.100 0.017 0.000 0.880 5 R CB 0.953 31.262 30.300 0.015 0.000 1.077 5 R HN 0.475 nan 8.270 nan 0.000 0.454 6 L N 3.645 124.871 121.223 0.006 0.000 2.290 6 L HA 0.304 4.644 4.340 -0.001 0.000 0.284 6 L C 1.719 178.575 176.870 -0.024 0.000 1.078 6 L CA -0.216 54.608 54.840 -0.026 0.000 0.815 6 L CB 1.035 43.091 42.059 -0.005 0.000 1.162 6 L HN 0.635 nan 8.230 nan 0.000 0.435 7 R N 2.303 122.768 120.500 -0.059 0.000 2.054 7 R HA 0.073 4.412 4.340 -0.001 0.000 0.223 7 R C 0.472 176.804 176.300 0.054 0.000 1.176 7 R CA 0.699 56.799 56.100 -0.000 0.000 0.934 7 R CB 0.269 30.569 30.300 0.001 0.000 0.828 7 R HN 0.835 nan 8.270 nan 0.000 0.441 8 H N -2.612 116.440 119.070 -0.030 0.000 3.015 8 H HA 0.333 4.888 4.556 -0.001 0.000 0.282 8 H C -1.335 173.960 175.328 -0.056 0.000 1.508 8 H CA -0.897 55.129 56.048 -0.037 0.000 1.209 8 H CB 0.956 30.700 29.762 -0.029 0.000 1.869 8 H HN 0.006 nan 8.280 nan 0.000 0.591 9 V N 2.139 122.113 119.914 0.099 0.000 2.350 9 V HA 0.059 4.179 4.120 -0.001 0.000 0.276 9 V C 1.288 177.436 176.094 0.090 0.000 1.028 9 V CA -0.339 61.955 62.300 -0.010 0.000 0.860 9 V CB 1.091 32.878 31.823 -0.060 0.000 0.990 9 V HN 0.631 nan 8.190 nan 0.000 0.453 10 V N 3.928 123.840 119.914 -0.003 0.000 2.379 10 V HA -0.011 4.108 4.120 -0.001 0.000 0.245 10 V C 0.929 177.030 176.094 0.012 0.000 1.044 10 V CA 1.429 63.757 62.300 0.045 0.000 1.036 10 V CB 0.053 31.878 31.823 0.003 0.000 0.664 10 V HN 0.846 nan 8.190 nan 0.000 0.453 11 S N -2.804 112.869 115.700 -0.046 0.000 2.615 11 S HA 0.607 5.077 4.470 -0.001 0.000 0.269 11 S C -1.466 173.073 174.600 -0.102 0.000 1.161 11 S CA -0.438 57.731 58.200 -0.052 0.000 0.817 11 S CB 2.223 65.399 63.200 -0.040 0.000 1.131 11 S HN 0.314 nan 8.310 nan 0.000 0.467 12 C N 2.333 121.594 119.300 -0.065 0.000 2.928 12 C HA 0.466 4.925 4.460 -0.001 0.000 0.396 12 C C 1.565 176.577 174.990 0.037 0.000 1.052 12 C CA -0.027 58.958 59.018 -0.056 0.000 1.251 12 C CB -0.005 27.668 27.740 -0.112 0.000 1.684 12 C HN 1.092 nan 8.230 nan 0.000 0.501 13 S N 3.188 118.934 115.700 0.078 0.000 2.383 13 S HA 0.007 4.477 4.470 -0.001 0.000 0.229 13 S C 0.694 175.354 174.600 0.100 0.000 1.030 13 S CA 1.425 59.674 58.200 0.083 0.000 1.002 13 S CB -0.117 63.136 63.200 0.087 0.000 0.829 13 S HN 1.650 nan 8.310 nan 0.000 0.467 14 S N 0.707 116.508 115.700 0.168 0.000 2.562 14 S HA 0.510 4.980 4.470 -0.001 0.000 0.274 14 S C -1.772 172.972 174.600 0.240 0.000 1.160 14 S CA -0.818 57.458 58.200 0.127 0.000 0.933 14 S CB 1.454 64.675 63.200 0.034 0.000 1.100 14 S HN 0.685 nan 8.310 nan 0.000 0.468 15 Q N 2.428 122.334 119.800 0.176 0.000 2.353 15 Q HA 0.495 4.834 4.340 -0.001 0.000 0.275 15 Q C -1.745 174.320 176.000 0.109 0.000 1.029 15 Q CA -0.921 55.030 55.803 0.247 0.000 0.848 15 Q CB 1.329 30.252 28.738 0.309 0.000 1.390 15 Q HN 0.487 nan 8.270 nan 0.000 0.401 16 D N 0.638 121.095 120.400 0.095 0.000 2.357 16 D HA 0.174 4.814 4.640 -0.001 0.000 0.242 16 D C 0.458 176.782 176.300 0.039 0.000 1.153 16 D CA 0.219 54.252 54.000 0.055 0.000 0.918 16 D CB 1.405 42.255 40.800 0.083 0.000 1.181 16 D HN 0.556 nan 8.370 nan 0.000 0.435 17 S N 0.381 116.078 115.700 -0.004 0.000 2.359 17 S HA -0.190 4.279 4.470 -0.001 0.000 0.223 17 S C 1.833 176.403 174.600 -0.051 0.000 1.039 17 S CA 2.010 60.197 58.200 -0.022 0.000 1.042 17 S CB -0.435 62.745 63.200 -0.033 0.000 0.915 17 S HN 0.799 nan 8.310 nan 0.000 0.439 18 T N -1.414 113.056 114.554 -0.140 0.000 3.044 18 T HA 0.071 4.421 4.350 -0.001 0.000 0.255 18 T C 0.541 175.086 174.700 -0.258 0.000 1.073 18 T CA 0.461 62.421 62.100 -0.234 0.000 1.125 18 T CB -0.200 68.450 68.868 -0.365 0.000 0.908 18 T HN 0.349 nan 8.240 nan 0.000 0.480 19 H N 2.174 121.269 119.070 0.041 0.000 2.483 19 H HA 0.421 4.977 4.556 -0.001 0.000 0.224 19 H C 0.941 176.352 175.328 0.138 0.000 1.690 19 H CA -1.263 54.824 56.048 0.066 0.000 1.217 19 H CB -1.069 28.706 29.762 0.022 0.000 1.619 19 H HN 0.560 nan 8.280 nan 0.000 0.528 20 C N -1.429 117.990 119.300 0.199 0.000 2.480 20 C HA 0.668 5.127 4.460 -0.001 0.000 0.344 20 C C 2.168 177.265 174.990 0.179 0.000 1.380 20 C CA -0.179 58.950 59.018 0.185 0.000 2.386 20 C CB 0.366 28.151 27.740 0.075 0.000 2.210 20 C HN 0.569 nan 8.230 nan 0.000 0.640 21 A N -0.561 122.249 122.820 -0.018 0.000 2.066 21 A HA 0.026 4.346 4.320 -0.001 0.000 0.218 21 A C 1.900 179.361 177.584 -0.204 0.000 1.157 21 A CA 1.386 53.194 52.037 -0.382 0.000 0.670 21 A CB -0.715 17.953 19.000 -0.553 0.000 0.804 21 A HN 0.935 nan 8.150 nan 0.000 0.453 22 E N 0.636 120.790 120.200 -0.077 0.000 2.268 22 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 22 E C 1.346 177.947 176.600 0.003 0.000 0.995 22 E CA 0.893 57.272 56.400 -0.035 0.000 0.836 22 E CB -0.259 29.437 29.700 -0.007 0.000 0.763 22 E HN 0.551 nan 8.360 nan 0.000 0.491 23 N N -0.047 118.676 118.700 0.039 0.000 2.519 23 N HA -0.088 4.651 4.740 -0.001 0.000 0.186 23 N C 0.875 176.436 175.510 0.085 0.000 1.062 23 N CA 0.512 53.609 53.050 0.080 0.000 0.910 23 N CB -0.027 38.539 38.487 0.133 0.000 0.958 23 N HN 0.231 nan 8.380 nan 0.000 0.445 24 L N -0.171 121.080 121.223 0.048 0.000 2.610 24 L HA 0.042 4.382 4.340 -0.001 0.000 0.232 24 L C 1.311 178.217 176.870 0.060 0.000 1.149 24 L CA 0.312 55.189 54.840 0.062 0.000 0.872 24 L CB -0.124 41.926 42.059 -0.016 0.000 0.992 24 L HN 0.196 nan 8.230 nan 0.000 0.447 25 L N -1.169 120.079 121.223 0.042 0.000 2.362 25 L HA 0.092 4.431 4.340 -0.001 0.000 0.204 25 L C 0.838 177.736 176.870 0.046 0.000 1.060 25 L CA 0.118 54.981 54.840 0.039 0.000 0.827 25 L CB -0.010 42.063 42.059 0.024 0.000 1.027 25 L HN 0.072 nan 8.230 nan 0.000 0.474 26 K N 1.923 122.352 120.400 0.049 0.000 2.401 26 K HA 0.354 4.673 4.320 -0.001 0.000 0.278 26 K C -0.115 176.515 176.600 0.050 0.000 1.018 26 K CA -0.231 56.083 56.287 0.046 0.000 0.981 26 K CB 0.949 33.478 32.500 0.049 0.000 0.933 26 K HN 0.049 nan 8.250 nan 0.000 0.477 27 A N 3.317 126.154 122.820 0.029 0.000 2.302 27 A HA 0.351 4.671 4.320 -0.001 0.000 0.295 27 A C -0.181 177.409 177.584 0.010 0.000 1.235 27 A CA 0.161 52.203 52.037 0.008 0.000 0.876 27 A CB -0.006 18.985 19.000 -0.015 0.000 1.133 27 A HN 0.898 nan 8.150 nan 0.000 0.533 28 D N -0.526 119.884 120.400 0.015 0.000 3.116 28 D HA 0.250 4.889 4.640 -0.001 0.000 0.313 28 D C -0.459 175.893 176.300 0.086 0.000 1.347 28 D CA 0.840 54.859 54.000 0.031 0.000 0.726 28 D CB -0.408 40.413 40.800 0.035 0.000 1.275 28 D HN 0.945 nan 8.370 nan 0.000 0.451 32 K N -0.756 119.760 120.400 0.193 0.000 2.433 32 K HA 0.707 5.027 4.320 -0.001 0.000 0.252 32 K C -1.227 175.511 176.600 0.230 0.000 1.015 32 K CA -1.140 55.221 56.287 0.123 0.000 0.860 32 K CB 2.354 34.801 32.500 -0.089 0.000 1.359 32 K HN 0.187 nan 8.250 nan 0.000 0.452 33 W N 2.498 123.786 121.300 -0.020 0.000 2.429 33 W HA 0.428 5.088 4.660 -0.000 0.000 0.314 33 W C -0.870 175.587 176.519 -0.102 0.000 1.062 33 W CA -0.603 56.723 57.345 -0.033 0.000 1.211 33 W CB 0.845 30.278 29.460 -0.044 0.000 1.305 33 W HN 0.462 nan 8.180 nan 0.000 0.476 34 R N 3.890 124.182 120.500 -0.348 0.000 2.740 34 R HA 0.676 5.016 4.340 -0.001 0.000 0.273 34 R C -0.598 175.353 176.300 -0.583 0.000 0.998 34 R CA -1.139 54.624 56.100 -0.562 0.000 0.900 34 R CB 1.975 32.113 30.300 -0.270 0.000 1.223 34 R HN 0.552 nan 8.270 nan 0.000 0.466 35 A N 1.449 123.791 122.820 -0.797 0.000 2.520 35 A HA 0.319 4.638 4.320 -0.001 0.000 0.245 35 A C 1.298 178.729 177.584 -0.256 0.000 1.072 35 A CA 0.679 52.344 52.037 -0.619 0.000 0.761 35 A CB 0.350 18.804 19.000 -0.910 0.000 1.004 35 A HN 0.949 nan 8.150 nan 0.000 0.499 36 A N 3.080 125.826 122.820 -0.124 0.000 1.884 36 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 36 A C 1.129 178.691 177.584 -0.037 0.000 1.197 36 A CA 1.573 53.585 52.037 -0.041 0.000 0.637 36 A CB -0.276 18.720 19.000 -0.006 0.000 0.827 36 A HN 0.669 nan 8.150 nan 0.000 0.450 37 K N -0.267 120.113 120.400 -0.034 0.000 2.394 37 K HA 0.610 4.929 4.320 -0.001 0.000 0.260 37 K C -0.207 176.414 176.600 0.034 0.000 0.967 37 K CA 0.126 56.414 56.287 0.002 0.000 0.855 37 K CB 1.451 33.963 32.500 0.020 0.000 1.101 37 K HN 0.360 nan 8.250 nan 0.000 0.433 38 A N 0.993 123.846 122.820 0.055 0.000 2.475 38 A HA 0.411 4.730 4.320 -0.001 0.000 0.239 38 A C 1.349 179.005 177.584 0.121 0.000 1.087 38 A CA 1.339 53.470 52.037 0.157 0.000 0.779 38 A CB -0.396 18.672 19.000 0.113 0.000 1.036 38 A HN 0.995 nan 8.150 nan 0.000 0.506 39 G N -0.647 108.221 108.800 0.114 0.000 2.299 39 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.237 39 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.237 39 G C 0.228 175.163 174.900 0.058 0.000 1.027 39 G CA 0.500 45.630 45.100 0.051 0.000 0.619 39 G HN 0.923 nan 8.290 nan 0.000 0.513 40 E N 0.373 120.657 120.200 0.141 0.000 2.404 40 E HA 0.435 4.784 4.350 -0.001 0.000 0.261 40 E C 1.010 177.683 176.600 0.122 0.000 1.074 40 E CA 0.233 56.729 56.400 0.159 0.000 0.917 40 E CB 0.741 30.566 29.700 0.209 0.000 0.965 40 E HN 0.361 nan 8.360 nan 0.000 0.433 41 K N -0.108 120.322 120.400 0.050 0.000 2.350 41 K HA 0.030 4.350 4.320 -0.001 0.000 0.196 41 K C 0.400 176.971 176.600 -0.048 0.000 1.084 41 K CA 0.561 56.790 56.287 -0.096 0.000 0.967 41 K CB 0.780 33.228 32.500 -0.087 0.000 0.950 41 K HN 0.593 nan 8.250 nan 0.000 0.512 42 T N -0.929 113.696 114.554 0.118 0.000 2.900 42 T HA 0.620 4.969 4.350 -0.001 0.000 0.303 42 T C -0.686 174.135 174.700 0.202 0.000 1.142 42 T CA -1.007 61.200 62.100 0.177 0.000 1.007 42 T CB 1.495 70.413 68.868 0.084 0.000 1.156 42 T HN 0.130 nan 8.240 nan 0.000 0.490 43 I N -1.130 119.539 120.570 0.165 0.000 3.074 43 I HA 0.920 5.090 4.170 -0.001 0.000 0.310 43 I C -0.813 175.447 176.117 0.238 0.000 1.153 43 I CA -1.002 60.356 61.300 0.097 0.000 0.993 43 I CB 2.169 40.062 38.000 -0.180 0.000 1.237 43 I HN 0.782 nan 8.210 nan 0.000 0.443 44 S N 2.078 118.002 115.700 0.374 0.000 2.556 44 S HA 0.877 5.347 4.470 -0.001 0.000 0.271 44 S C -1.100 173.592 174.600 0.153 0.000 1.135 44 S CA -0.369 58.008 58.200 0.295 0.000 0.858 44 S CB 1.971 65.226 63.200 0.091 0.000 1.114 44 S HN 1.177 nan 8.310 nan 0.000 0.468 45 V N 0.499 120.353 119.914 -0.100 0.000 3.114 45 V HA 0.916 5.036 4.120 -0.001 0.000 0.308 45 V C -1.324 174.621 176.094 -0.249 0.000 1.168 45 V CA -0.792 61.313 62.300 -0.325 0.000 1.015 45 V CB 1.552 32.932 31.823 -0.737 0.000 1.050 45 V HN 0.659 nan 8.190 nan 0.000 0.433 46 V N 3.509 123.289 119.914 -0.224 0.000 2.407 46 V HA 0.543 4.663 4.120 -0.001 0.000 0.291 46 V C -0.332 175.656 176.094 -0.177 0.000 1.018 46 V CA -0.389 61.799 62.300 -0.187 0.000 0.842 46 V CB 1.296 33.045 31.823 -0.124 0.000 0.996 46 V HN 0.804 nan 8.190 nan 0.000 0.426 47 L N 4.026 125.136 121.223 -0.188 0.000 2.307 47 L HA 0.747 5.086 4.340 -0.001 0.000 0.284 47 L C 0.553 177.282 176.870 -0.234 0.000 1.023 47 L CA -0.353 54.359 54.840 -0.212 0.000 0.810 47 L CB 1.458 43.401 42.059 -0.193 0.000 1.231 47 L HN 0.808 nan 8.230 nan 0.000 0.423 48 Q N 3.661 123.245 119.800 -0.359 0.000 2.259 48 Q HA 0.621 4.961 4.340 -0.001 0.000 0.246 48 Q C -0.645 175.179 176.000 -0.293 0.000 0.920 48 Q CA -0.375 55.209 55.803 -0.365 0.000 0.895 48 Q CB 1.319 29.669 28.738 -0.647 0.000 1.220 48 Q HN 0.628 nan 8.270 nan 0.000 0.439 49 L N 0.936 122.053 121.223 -0.177 0.000 2.375 49 L HA 0.286 4.625 4.340 -0.001 0.000 0.268 49 L C 1.436 178.264 176.870 -0.069 0.000 1.058 49 L CA -0.520 54.248 54.840 -0.120 0.000 0.803 49 L CB 1.396 43.403 42.059 -0.088 0.000 1.212 49 L HN 0.986 nan 8.230 nan 0.000 0.451 50 E N 0.604 120.782 120.200 -0.036 0.000 2.153 50 E HA -0.122 4.228 4.350 -0.001 0.000 0.194 50 E C 0.133 176.734 176.600 0.001 0.000 0.988 50 E CA 1.172 57.570 56.400 -0.003 0.000 0.811 50 E CB 0.334 30.037 29.700 0.005 0.000 0.746 50 E HN 0.300 nan 8.360 nan 0.000 0.466 51 K N 0.181 120.578 120.400 -0.004 0.000 2.568 51 K HA 0.122 4.441 4.320 -0.001 0.000 0.273 51 K C -1.485 175.115 176.600 0.001 0.000 0.951 51 K CA -0.525 55.762 56.287 0.000 0.000 0.854 51 K CB 1.666 34.169 32.500 0.004 0.000 1.424 51 K HN -0.220 nan 8.250 nan 0.000 0.427 52 E N 2.867 123.066 120.200 -0.002 0.000 2.606 52 E HA -0.081 4.268 4.350 -0.001 0.000 0.248 52 E C -0.665 175.936 176.600 0.002 0.000 1.005 52 E CA 0.951 57.349 56.400 -0.004 0.000 0.946 52 E CB 0.355 30.037 29.700 -0.030 0.000 0.928 52 E HN 0.428 nan 8.360 nan 0.000 0.494 53 E N 2.728 122.943 120.200 0.025 0.000 2.449 53 E HA 0.289 4.638 4.350 -0.001 0.000 0.278 53 E C -0.929 175.718 176.600 0.078 0.000 0.992 53 E CA -1.024 55.399 56.400 0.039 0.000 0.807 53 E CB 1.104 30.832 29.700 0.047 0.000 1.350 53 E HN 0.241 nan 8.360 nan 0.000 0.462 54 Q N 1.129 120.983 119.800 0.089 0.000 2.243 54 Q HA 0.376 4.716 4.340 -0.001 0.000 0.252 54 Q C -0.804 175.317 176.000 0.201 0.000 0.909 54 Q CA -0.583 55.302 55.803 0.136 0.000 0.922 54 Q CB 1.006 29.806 28.738 0.104 0.000 1.215 54 Q HN 0.475 nan 8.270 nan 0.000 0.427 55 I N 3.333 124.058 120.570 0.260 0.000 2.325 55 I HA 0.074 4.243 4.170 -0.001 0.000 0.291 55 I C 0.451 176.744 176.117 0.293 0.000 1.019 55 I CA -0.178 61.296 61.300 0.290 0.000 1.302 55 I CB 0.881 39.063 38.000 0.303 0.000 1.401 55 I HN 0.800 nan 8.210 nan 0.000 0.485 56 H N 3.988 123.185 119.070 0.211 0.000 2.460 56 H HA 0.227 4.783 4.556 -0.001 0.000 0.297 56 H C 0.512 175.950 175.328 0.184 0.000 1.023 56 H CA 0.507 56.659 56.048 0.174 0.000 1.321 56 H CB 0.772 30.622 29.762 0.148 0.000 1.455 56 H HN 0.565 nan 8.280 nan 0.000 0.539 57 S N -0.064 115.807 115.700 0.284 0.000 2.541 57 S HA 0.596 5.065 4.470 -0.001 0.000 0.271 57 S C -1.929 172.874 174.600 0.338 0.000 1.133 57 S CA -0.617 57.723 58.200 0.232 0.000 0.876 57 S CB 1.430 64.752 63.200 0.203 0.000 1.105 57 S HN 0.044 nan 8.310 nan 0.000 0.470 58 V N 3.591 123.665 119.914 0.268 0.000 2.588 58 V HA 0.536 4.656 4.120 -0.001 0.000 0.304 58 V C -1.204 175.042 176.094 0.254 0.000 1.042 58 V CA -0.792 61.599 62.300 0.151 0.000 0.877 58 V CB 2.021 33.836 31.823 -0.014 0.000 0.996 58 V HN 0.919 nan 8.190 nan 0.000 0.425 59 D N 4.373 124.886 120.400 0.189 0.000 2.163 59 D HA 0.593 5.232 4.640 -0.001 0.000 0.248 59 D C -0.633 175.779 176.300 0.187 0.000 1.035 59 D CA -0.239 53.928 54.000 0.279 0.000 0.872 59 D CB 2.318 43.346 40.800 0.380 0.000 1.183 59 D HN 0.180 nan 8.370 nan 0.000 0.445 60 I N 0.926 121.631 120.570 0.225 0.000 2.466 60 I HA 0.347 4.516 4.170 -0.001 0.000 0.289 60 I C 0.510 176.442 176.117 -0.308 0.000 1.026 60 I CA -0.706 60.593 61.300 -0.002 0.000 1.078 60 I CB 1.606 39.722 38.000 0.192 0.000 1.249 60 I HN 0.296 nan 8.210 nan 0.000 0.429 61 G N 4.678 112.846 108.800 -1.054 0.000 2.468 61 G HA2 0.286 4.245 3.960 -0.001 0.000 0.320 61 G HA3 0.286 4.245 3.960 -0.001 0.000 0.320 61 G C -0.284 174.257 174.900 -0.599 0.000 1.137 61 G CA -0.340 43.919 45.100 -1.401 0.000 0.984 61 G HN 0.572 nan 8.290 nan 0.000 0.462 62 N N 1.131 119.654 118.700 -0.294 0.000 2.513 62 N HA 0.325 5.065 4.740 -0.001 0.000 0.274 62 N C -1.016 174.411 175.510 -0.138 0.000 1.189 62 N CA -0.501 52.419 53.050 -0.217 0.000 0.975 62 N CB 1.839 40.284 38.487 -0.070 0.000 1.157 62 N HN 0.349 nan 8.380 nan 0.000 0.465 63 D N 1.290 121.609 120.400 -0.135 0.000 2.517 63 D HA 0.367 5.007 4.640 -0.001 0.000 0.263 63 D C 0.408 176.660 176.300 -0.080 0.000 1.233 63 D CA 0.310 54.248 54.000 -0.103 0.000 0.849 63 D CB -0.521 40.202 40.800 -0.128 0.000 1.261 63 D HN 0.740 nan 8.370 nan 0.000 0.516 64 G N 1.368 110.141 108.800 -0.044 0.000 2.176 64 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.253 64 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.253 64 G C 0.496 175.398 174.900 0.004 0.000 0.979 64 G CA 0.264 45.360 45.100 -0.008 0.000 0.641 64 G HN 0.518 nan 8.290 nan 0.000 0.530 65 S N -0.079 115.604 115.700 -0.028 0.000 2.584 65 S HA 0.650 5.119 4.470 -0.001 0.000 0.273 65 S C 1.416 175.946 174.600 -0.116 0.000 1.311 65 S CA 0.411 58.583 58.200 -0.047 0.000 1.034 65 S CB 1.636 64.788 63.200 -0.079 0.000 0.939 65 S HN 1.236 nan 8.310 nan 0.000 0.513 66 A N 2.235 124.932 122.820 -0.204 0.000 2.030 66 A HA 0.443 4.762 4.320 -0.001 0.000 0.215 66 A C -0.032 177.109 177.584 -0.738 0.000 1.164 66 A CA 0.725 52.497 52.037 -0.443 0.000 0.697 66 A CB 0.000 18.747 19.000 -0.421 0.000 0.827 66 A HN 0.605 nan 8.150 nan 0.000 0.457 67 F N -2.273 117.734 119.950 0.095 0.000 2.631 67 F HA 0.594 5.119 4.527 -0.003 0.000 0.308 67 F C -0.730 175.084 175.800 0.023 0.000 1.097 67 F CA -1.158 56.920 58.000 0.130 0.000 0.952 67 F CB 2.147 41.204 39.000 0.094 0.000 1.307 67 F HN -0.215 nan 8.300 nan 0.000 0.450 68 V N 1.052 121.111 119.914 0.241 0.000 2.686 68 V HA 0.530 4.649 4.120 -0.001 0.000 0.306 68 V C -0.975 175.152 176.094 0.055 0.000 1.065 68 V CA -0.822 61.482 62.300 0.007 0.000 0.894 68 V CB 1.956 33.553 31.823 -0.376 0.000 1.004 68 V HN 0.802 nan 8.190 nan 0.000 0.424 69 E N 2.748 122.954 120.200 0.010 0.000 2.266 69 E HA 0.768 5.117 4.350 -0.001 0.000 0.268 69 E C -2.002 174.576 176.600 -0.036 0.000 0.879 69 E CA -0.593 55.794 56.400 -0.021 0.000 0.762 69 E CB 2.636 32.329 29.700 -0.012 0.000 1.199 69 E HN 0.472 nan 8.360 nan 0.000 0.422 70 V N 4.958 124.839 119.914 -0.055 0.000 2.443 70 V HA 0.375 4.494 4.120 -0.001 0.000 0.293 70 V C -0.569 175.495 176.094 -0.049 0.000 1.021 70 V CA -0.661 61.626 62.300 -0.021 0.000 0.848 70 V CB 1.055 32.896 31.823 0.030 0.000 0.998 70 V HN 0.567 nan 8.190 nan 0.000 0.424 71 L N 5.297 126.470 121.223 -0.083 0.000 2.331 71 L HA 0.898 5.238 4.340 -0.001 0.000 0.268 71 L C -0.033 176.744 176.870 -0.155 0.000 1.015 71 L CA -0.698 54.069 54.840 -0.122 0.000 0.807 71 L CB 1.958 43.951 42.059 -0.111 0.000 1.293 71 L HN 0.591 nan 8.230 nan 0.000 0.451 72 V N -2.510 117.238 119.914 -0.277 0.000 3.078 72 V HA 1.105 5.224 4.120 -0.001 0.000 0.311 72 V C -0.346 175.427 176.094 -0.536 0.000 1.138 72 V CA -0.176 61.837 62.300 -0.478 0.000 1.007 72 V CB 1.384 32.565 31.823 -1.070 0.000 1.045 72 V HN 0.925 nan 8.190 nan 0.000 0.432 73 G N 0.139 108.758 108.800 -0.302 0.000 2.554 73 G HA2 0.665 4.625 3.960 -0.001 0.000 0.306 73 G HA3 0.665 4.625 3.960 -0.001 0.000 0.306 73 G C -1.384 173.627 174.900 0.186 0.000 1.320 73 G CA -0.013 44.946 45.100 -0.235 0.000 0.800 73 G HN 1.062 nan 8.290 nan 0.000 0.481 74 S N -1.894 113.849 115.700 0.072 0.000 2.671 74 S HA 0.619 5.088 4.470 -0.001 0.000 0.299 74 S C 1.507 176.101 174.600 -0.010 0.000 1.116 74 S CA 0.338 58.581 58.200 0.073 0.000 0.912 74 S CB 1.663 64.901 63.200 0.064 0.000 1.130 74 S HN 1.265 nan 8.310 nan 0.000 0.501 75 S N 1.634 117.338 115.700 0.006 0.000 2.371 75 S HA 0.183 4.653 4.470 -0.001 0.000 0.224 75 S C 0.978 175.575 174.600 -0.005 0.000 1.029 75 S CA 0.490 58.693 58.200 0.006 0.000 0.978 75 S CB -0.707 62.503 63.200 0.017 0.000 0.833 75 S HN 0.955 nan 8.310 nan 0.000 0.466 76 A N 1.051 123.865 122.820 -0.009 0.000 2.483 76 A HA 0.517 4.837 4.320 -0.001 0.000 0.238 76 A C 1.465 179.035 177.584 -0.022 0.000 1.070 76 A CA 0.164 52.192 52.037 -0.016 0.000 0.770 76 A CB -0.981 18.006 19.000 -0.022 0.000 1.008 76 A HN 1.667 nan 8.150 nan 0.000 0.497 77 G N 0.572 109.361 108.800 -0.019 0.000 2.136 77 G HA2 0.243 4.203 3.960 -0.001 0.000 0.242 77 G HA3 0.243 4.203 3.960 -0.001 0.000 0.242 77 G C 1.678 176.565 174.900 -0.023 0.000 0.989 77 G CA 0.716 45.803 45.100 -0.021 0.000 0.682 77 G HN 3.119 nan 8.290 nan 0.000 0.522 78 G N -0.987 107.802 108.800 -0.017 0.000 2.698 78 G HA2 0.418 4.377 3.960 -0.001 0.000 0.233 78 G HA3 0.418 4.377 3.960 -0.001 0.000 0.233 78 G C 0.110 174.991 174.900 -0.031 0.000 1.352 78 G CA 1.118 46.212 45.100 -0.010 0.000 0.879 78 G HN 2.541 nan 8.290 nan 0.000 0.567 79 A N -0.812 122.008 122.820 0.000 0.000 2.579 79 A HA 0.881 5.201 4.320 -0.001 0.000 0.288 79 A C 0.404 178.064 177.584 0.126 0.000 1.079 79 A CA 0.751 52.799 52.037 0.019 0.000 0.889 79 A CB 0.645 19.689 19.000 0.074 0.000 1.439 79 A HN 2.457 nan 8.150 nan 0.000 0.399 80 G N -0.042 108.834 108.800 0.128 0.000 3.122 80 G HA2 0.565 4.524 3.960 -0.001 0.000 0.180 80 G HA3 0.565 4.524 3.960 -0.001 0.000 0.180 80 G C 0.360 175.379 174.900 0.198 0.000 1.279 80 G CA -0.095 45.086 45.100 0.134 0.000 0.987 80 G HN 0.404 nan 8.290 nan 0.000 0.589 81 E N 0.327 120.597 120.200 0.117 0.000 1.996 81 E HA -0.098 4.252 4.350 -0.001 0.000 0.197 81 E C 1.843 178.524 176.600 0.136 0.000 1.002 81 E CA 1.046 57.504 56.400 0.096 0.000 0.840 81 E CB -0.257 29.473 29.700 0.050 0.000 0.786 81 E HN 0.476 nan 8.360 nan 0.000 0.469 82 Q N 0.790 120.647 119.800 0.095 0.000 2.242 82 Q HA 0.019 4.358 4.340 -0.001 0.000 0.246 82 Q C 0.260 176.306 176.000 0.077 0.000 0.883 82 Q CA -0.196 55.658 55.803 0.085 0.000 0.984 82 Q CB 0.408 29.174 28.738 0.048 0.000 1.096 82 Q HN 0.130 nan 8.270 nan 0.000 0.452 83 D N -0.648 119.808 120.400 0.093 0.000 2.347 83 D HA -0.060 4.579 4.640 -0.001 0.000 0.213 83 D C -0.631 175.610 176.300 -0.098 0.000 0.985 83 D CA 0.439 54.432 54.000 -0.012 0.000 0.879 83 D CB 0.365 41.122 40.800 -0.071 0.000 0.919 83 D HN 0.158 nan 8.370 nan 0.000 0.526 84 Y N 0.577 120.854 120.300 -0.039 0.000 2.352 84 Y HA 0.437 4.987 4.550 -0.001 0.000 0.326 84 Y C 0.488 176.302 175.900 -0.143 0.000 1.166 84 Y CA -0.777 57.252 58.100 -0.119 0.000 1.182 84 Y CB 1.308 39.690 38.460 -0.131 0.000 1.216 84 Y HN -0.274 nan 8.280 nan 0.000 0.474 85 E N 0.595 120.713 120.200 -0.136 0.000 2.214 85 E HA 0.459 4.809 4.350 -0.001 0.000 0.274 85 E C -1.385 175.123 176.600 -0.154 0.000 0.977 85 E CA -0.637 55.680 56.400 -0.138 0.000 0.827 85 E CB 1.369 30.965 29.700 -0.175 0.000 1.130 85 E HN 0.347 nan 8.360 nan 0.000 0.394 86 V N 5.630 125.498 119.914 -0.076 0.000 2.405 86 V HA 0.016 4.136 4.120 -0.001 0.000 0.264 86 V C 0.894 176.948 176.094 -0.065 0.000 1.048 86 V CA 0.159 62.419 62.300 -0.068 0.000 0.966 86 V CB 0.695 32.497 31.823 -0.035 0.000 1.015 86 V HN 0.710 nan 8.190 nan 0.000 0.477 87 L N 5.981 127.150 121.223 -0.090 0.000 2.071 87 L HA 0.260 4.600 4.340 -0.001 0.000 0.201 87 L C 0.718 177.576 176.870 -0.020 0.000 1.076 87 L CA 1.575 56.389 54.840 -0.045 0.000 0.755 87 L CB 0.111 42.141 42.059 -0.048 0.000 0.915 87 L HN 0.523 nan 8.230 nan 0.000 0.445 88 L N -0.051 121.141 121.223 -0.051 0.000 2.287 88 L HA 0.461 4.800 4.340 -0.001 0.000 0.287 88 L C -0.473 176.342 176.870 -0.091 0.000 1.022 88 L CA -0.317 54.462 54.840 -0.103 0.000 0.814 88 L CB 1.369 43.287 42.059 -0.235 0.000 1.217 88 L HN -0.105 nan 8.230 nan 0.000 0.420 89 V N 4.614 124.492 119.914 -0.060 0.000 2.953 89 V HA 0.284 4.404 4.120 -0.001 0.000 0.304 89 V C 0.399 176.476 176.094 -0.028 0.000 1.073 89 V CA -0.302 61.976 62.300 -0.036 0.000 1.064 89 V CB 1.544 33.360 31.823 -0.012 0.000 1.047 89 V HN 0.963 nan 8.190 nan 0.000 0.478 90 T N 5.124 119.668 114.554 -0.016 0.000 2.765 90 T HA 0.040 4.389 4.350 -0.001 0.000 0.275 90 T C 0.071 174.827 174.700 0.093 0.000 1.007 90 T CA 0.446 62.558 62.100 0.020 0.000 1.175 90 T CB -0.167 68.671 68.868 -0.049 0.000 0.993 90 T HN 0.777 nan 8.240 nan 0.000 0.510 91 S N 2.090 117.920 115.700 0.215 0.000 2.568 91 S HA 0.597 5.066 4.470 -0.001 0.000 0.302 91 S C 0.045 174.965 174.600 0.533 0.000 1.082 91 S CA -0.873 57.520 58.200 0.321 0.000 1.009 91 S CB 1.938 65.326 63.200 0.313 0.000 1.069 91 S HN 0.702 nan 8.310 nan 0.000 0.500 92 S N 0.454 116.367 115.700 0.355 0.000 2.499 92 S HA 0.580 5.049 4.470 -0.001 0.000 0.279 92 S C -0.574 174.056 174.600 0.050 0.000 1.219 92 S CA -0.487 57.905 58.200 0.320 0.000 1.062 92 S CB -0.100 63.236 63.200 0.227 0.000 0.978 92 S HN 0.618 nan 8.310 nan 0.000 0.489 93 F N 2.916 122.852 119.950 -0.024 0.000 2.817 93 F HA 0.506 5.033 4.527 -0.001 0.000 0.333 93 F C 0.358 176.099 175.800 -0.099 0.000 1.085 93 F CA -0.303 57.675 58.000 -0.036 0.000 1.170 93 F CB 0.771 39.757 39.000 -0.023 0.000 1.066 93 F HN 0.450 nan 8.300 nan 0.000 0.564 94 M N 0.886 120.469 119.600 -0.028 0.000 2.362 94 M HA 0.183 4.662 4.480 -0.001 0.000 0.242 94 M C -0.584 175.576 176.300 -0.234 0.000 0.995 94 M CA -0.437 54.798 55.300 -0.109 0.000 0.904 94 M CB 1.167 33.712 32.600 -0.091 0.000 2.202 94 M HN 0.007 nan 8.290 nan 0.000 0.464 95 S N 4.111 119.688 115.700 -0.206 0.000 2.608 95 S HA 0.472 4.941 4.470 -0.001 0.000 0.261 95 S C -2.242 172.098 174.600 -0.434 0.000 1.314 95 S CA -0.698 57.336 58.200 -0.276 0.000 0.992 95 S CB 0.548 63.637 63.200 -0.185 0.000 0.935 95 S HN 0.575 nan 8.310 nan 0.000 0.564 96 P HA -0.045 nan 4.420 nan 0.000 0.215 96 P C 1.514 178.600 177.300 -0.357 0.000 1.153 96 P CA 1.389 63.961 63.100 -0.880 0.000 0.853 96 P CB -0.159 31.057 31.700 -0.807 0.000 0.788 97 S N -0.485 115.074 115.700 -0.234 0.000 2.368 97 S HA -0.155 4.314 4.470 -0.001 0.000 0.224 97 S C 1.822 176.358 174.600 -0.107 0.000 1.029 97 S CA 1.243 59.365 58.200 -0.130 0.000 0.988 97 S CB -0.773 62.367 63.200 -0.100 0.000 0.838 97 S HN 0.332 nan 8.310 nan 0.000 0.462 98 E N 1.021 121.147 120.200 -0.123 0.000 2.106 98 E HA -0.051 4.299 4.350 -0.001 0.000 0.192 98 E C 2.223 178.772 176.600 -0.084 0.000 0.984 98 E CA 1.148 57.493 56.400 -0.091 0.000 0.806 98 E CB -0.079 29.566 29.700 -0.092 0.000 0.750 98 E HN 0.322 nan 8.360 nan 0.000 0.458 99 S N 0.689 116.320 115.700 -0.115 0.000 2.368 99 S HA -0.092 4.378 4.470 -0.001 0.000 0.224 99 S C 1.761 176.340 174.600 -0.035 0.000 1.029 99 S CA 0.803 58.958 58.200 -0.075 0.000 0.988 99 S CB -0.115 63.044 63.200 -0.069 0.000 0.838 99 S HN 0.208 nan 8.310 nan 0.000 0.462 100 R N 1.383 121.863 120.500 -0.034 0.000 2.237 100 R HA 0.012 4.352 4.340 -0.001 0.000 0.219 100 R C 1.412 177.702 176.300 -0.017 0.000 1.080 100 R CA 1.314 57.408 56.100 -0.009 0.000 0.995 100 R CB -0.171 30.124 30.300 -0.008 0.000 0.875 100 R HN 0.477 nan 8.270 nan 0.000 0.462 101 S N -1.441 114.242 115.700 -0.029 0.000 2.941 101 S HA 0.186 4.655 4.470 -0.001 0.000 0.251 101 S C 0.755 175.341 174.600 -0.023 0.000 1.029 101 S CA -0.019 58.167 58.200 -0.024 0.000 1.062 101 S CB 1.042 64.226 63.200 -0.027 0.000 0.977 101 S HN 0.333 nan 8.310 nan 0.000 0.552 102 G N 1.498 110.283 108.800 -0.024 0.000 2.441 102 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.298 102 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.298 102 G C -0.074 174.813 174.900 -0.022 0.000 0.949 102 G CA 0.555 45.643 45.100 -0.021 0.000 1.072 102 G HN 0.731 nan 8.290 nan 0.000 0.512 103 S N 0.289 115.971 115.700 -0.030 0.000 2.472 103 S HA 0.563 5.032 4.470 -0.001 0.000 0.303 103 S C 0.460 175.043 174.600 -0.028 0.000 1.099 103 S CA -0.566 57.618 58.200 -0.027 0.000 1.077 103 S CB 1.326 64.507 63.200 -0.031 0.000 1.031 103 S HN 0.575 nan 8.310 nan 0.000 0.487 104 N N 1.624 120.313 118.700 -0.019 0.000 2.696 104 N HA -0.105 4.634 4.740 -0.001 0.000 0.256 104 N C -2.474 173.030 175.510 -0.009 0.000 1.031 104 N CA 0.227 53.270 53.050 -0.013 0.000 0.730 104 N CB -1.104 37.372 38.487 -0.019 0.000 0.894 104 N HN 0.390 nan 8.380 nan 0.000 0.544 105 P HA 0.007 nan 4.420 nan 0.000 0.236 105 P C 0.046 177.345 177.300 -0.001 0.000 1.177 105 P CA 0.989 64.082 63.100 -0.011 0.000 0.773 105 P CB 0.187 31.876 31.700 -0.020 0.000 0.878 106 N N -0.677 118.029 118.700 0.010 0.000 2.279 106 N HA 0.087 4.826 4.740 -0.001 0.000 0.226 106 N C 0.431 175.967 175.510 0.044 0.000 1.126 106 N CA -0.416 52.646 53.050 0.019 0.000 0.846 106 N CB 0.041 38.543 38.487 0.024 0.000 1.050 106 N HN -0.001 nan 8.380 nan 0.000 0.502 107 R N 1.382 121.922 120.500 0.065 0.000 2.590 107 R HA 0.248 4.587 4.340 -0.001 0.000 0.274 107 R C -0.758 175.624 176.300 0.137 0.000 1.061 107 R CA 0.058 56.208 56.100 0.084 0.000 1.081 107 R CB 0.578 30.925 30.300 0.078 0.000 0.984 107 R HN -0.044 nan 8.270 nan 0.000 0.448 108 V N 4.713 124.686 119.914 0.099 0.000 2.823 108 V HA 0.623 4.742 4.120 -0.001 0.000 0.312 108 V C -1.047 175.089 176.094 0.070 0.000 1.072 108 V CA -0.712 61.663 62.300 0.126 0.000 0.937 108 V CB 1.909 33.830 31.823 0.164 0.000 1.013 108 V HN 0.878 nan 8.190 nan 0.000 0.430 109 R N 5.151 125.717 120.500 0.110 0.000 2.725 109 R HA 0.624 4.964 4.340 -0.001 0.000 0.277 109 R C -1.302 174.941 176.300 -0.095 0.000 0.987 109 R CA -0.806 55.223 56.100 -0.118 0.000 0.901 109 R CB 2.567 32.660 30.300 -0.346 0.000 1.207 109 R HN 0.684 nan 8.270 nan 0.000 0.463 110 M N 2.013 121.427 119.600 -0.311 0.000 2.404 110 M HA 0.454 4.933 4.480 -0.001 0.000 0.338 110 M C -1.245 174.770 176.300 -0.474 0.000 1.150 110 M CA -0.388 54.800 55.300 -0.187 0.000 1.016 110 M CB 1.382 33.918 32.600 -0.106 0.000 1.672 110 M HN 0.430 nan 8.290 nan 0.000 0.448 111 F N 1.306 121.276 119.950 0.033 0.000 2.564 111 F HA 0.442 4.968 4.527 -0.002 0.000 0.368 111 F C 0.816 176.618 175.800 0.003 0.000 1.127 111 F CA -0.794 57.217 58.000 0.019 0.000 1.170 111 F CB 0.912 39.935 39.000 0.037 0.000 1.397 111 F HN 0.619 nan 8.300 nan 0.000 0.493 112 G N 2.367 111.209 108.800 0.070 0.000 2.684 112 G HA2 0.217 4.177 3.960 -0.001 0.000 0.255 112 G HA3 0.217 4.177 3.960 -0.001 0.000 0.255 112 G C -1.673 173.208 174.900 -0.033 0.000 1.219 112 G CA -1.029 44.071 45.100 -0.001 0.000 0.901 112 G HN 0.305 nan 8.290 nan 0.000 0.548 113 P HA -0.153 nan 4.420 nan 0.000 0.216 113 P C 1.503 178.775 177.300 -0.046 0.000 1.157 113 P CA 1.771 64.753 63.100 -0.197 0.000 0.880 113 P CB 0.025 31.537 31.700 -0.314 0.000 0.791 114 D N 0.541 120.928 120.400 -0.022 0.000 2.149 114 D HA -0.198 4.441 4.640 -0.001 0.000 0.198 114 D C 1.154 177.477 176.300 0.038 0.000 0.990 114 D CA 1.308 55.315 54.000 0.012 0.000 0.839 114 D CB -0.887 39.919 40.800 0.011 0.000 0.948 114 D HN 0.273 nan 8.370 nan 0.000 0.460 115 K N -0.129 120.308 120.400 0.062 0.000 2.505 115 K HA 0.210 4.529 4.320 -0.001 0.000 0.192 115 K C 0.453 177.128 176.600 0.125 0.000 1.025 115 K CA -0.054 56.305 56.287 0.120 0.000 1.086 115 K CB 0.329 32.948 32.500 0.199 0.000 0.840 115 K HN 0.194 nan 8.250 nan 0.000 0.514 116 L N 0.977 122.249 121.223 0.080 0.000 2.352 116 L HA 0.252 4.592 4.340 -0.001 0.000 0.269 116 L C 0.204 177.106 176.870 0.053 0.000 1.034 116 L CA -1.331 53.547 54.840 0.064 0.000 0.806 116 L CB 1.541 43.639 42.059 0.065 0.000 1.244 116 L HN -0.141 nan 8.230 nan 0.000 0.447 117 V N 0.056 119.998 119.914 0.047 0.000 2.409 117 V HA 0.119 4.239 4.120 -0.001 0.000 0.270 117 V C 1.270 177.405 176.094 0.068 0.000 1.019 117 V CA -0.065 62.265 62.300 0.049 0.000 1.066 117 V CB 0.201 32.048 31.823 0.040 0.000 1.021 117 V HN 0.753 nan 8.190 nan 0.000 0.476 118 R N 4.117 124.654 120.500 0.062 0.000 2.091 118 R HA -0.105 4.234 4.340 -0.001 0.000 0.238 118 R C 2.432 178.783 176.300 0.086 0.000 1.136 118 R CA 1.959 58.100 56.100 0.069 0.000 0.959 118 R CB -0.647 29.685 30.300 0.053 0.000 0.856 118 R HN 0.949 nan 8.270 nan 0.000 0.437 119 A N 0.941 123.809 122.820 0.082 0.000 1.881 119 A HA -0.286 4.034 4.320 -0.001 0.000 0.219 119 A C 2.344 180.016 177.584 0.147 0.000 1.215 119 A CA 2.298 54.392 52.037 0.095 0.000 0.648 119 A CB -1.136 17.914 19.000 0.084 0.000 0.832 119 A HN 0.463 nan 8.150 nan 0.000 0.455 120 A N -1.026 121.904 122.820 0.184 0.000 1.968 120 A HA 0.316 4.636 4.320 -0.001 0.000 0.217 120 A C 2.372 180.199 177.584 0.404 0.000 1.169 120 A CA 1.740 53.976 52.037 0.331 0.000 0.638 120 A CB -0.777 18.352 19.000 0.216 0.000 0.812 120 A HN 1.179 nan 8.150 nan 0.000 0.446 121 A N -0.641 122.328 122.820 0.249 0.000 2.119 121 A HA 0.029 4.348 4.320 -0.001 0.000 0.217 121 A C 1.822 179.520 177.584 0.191 0.000 1.153 121 A CA 1.640 53.818 52.037 0.236 0.000 0.692 121 A CB -0.277 18.814 19.000 0.151 0.000 0.799 121 A HN 0.461 nan 8.150 nan 0.000 0.458 122 E N 0.667 120.954 120.200 0.145 0.000 2.072 122 E HA -0.045 4.305 4.350 -0.001 0.000 0.191 122 E C 0.740 177.364 176.600 0.040 0.000 0.985 122 E CA 0.913 57.365 56.400 0.086 0.000 0.801 122 E CB -0.060 29.677 29.700 0.061 0.000 0.750 122 E HN 0.593 nan 8.360 nan 0.000 0.452 123 K N 0.333 120.746 120.400 0.022 0.000 2.132 123 K HA 0.241 4.561 4.320 -0.001 0.000 0.240 123 K C -0.044 176.388 176.600 -0.280 0.000 1.036 123 K CA -0.066 56.097 56.287 -0.206 0.000 0.888 123 K CB 0.609 32.857 32.500 -0.420 0.000 1.071 123 K HN 0.025 nan 8.250 nan 0.000 0.502 124 R N -0.096 120.070 120.500 -0.557 0.000 2.803 124 R HA 0.542 4.881 4.340 -0.001 0.000 0.276 124 R C -1.128 174.764 176.300 -0.682 0.000 0.978 124 R CA -0.981 54.882 56.100 -0.395 0.000 0.939 124 R CB 1.026 31.228 30.300 -0.163 0.000 1.179 124 R HN 0.517 nan 8.270 nan 0.000 0.472 125 W N 0.015 121.301 121.300 -0.022 0.000 3.039 125 W HA 0.294 4.954 4.660 -0.000 0.000 0.354 125 W C -0.221 176.262 176.519 -0.060 0.000 1.206 125 W CA -0.462 56.856 57.345 -0.045 0.000 1.134 125 W CB 0.966 30.400 29.460 -0.044 0.000 1.493 125 W HN 0.766 nan 8.180 nan 0.000 0.591 126 D N -1.092 119.425 120.400 0.195 0.000 2.567 126 D HA 0.178 4.817 4.640 -0.001 0.000 0.268 126 D C -0.027 176.278 176.300 0.007 0.000 1.448 126 D CA -0.145 53.888 54.000 0.056 0.000 0.811 126 D CB 0.275 41.089 40.800 0.024 0.000 1.192 126 D HN 0.114 nan 8.370 nan 0.000 0.488 127 R N -0.133 120.392 120.500 0.041 0.000 2.771 127 R HA 0.710 5.050 4.340 -0.001 0.000 0.274 127 R C -1.440 174.838 176.300 -0.037 0.000 0.987 127 R CA -0.900 55.206 56.100 0.009 0.000 0.908 127 R CB 2.818 33.193 30.300 0.124 0.000 1.213 127 R HN -0.087 nan 8.270 nan 0.000 0.468 128 V N 2.283 122.123 119.914 -0.124 0.000 2.509 128 V HA 0.213 4.332 4.120 -0.001 0.000 0.289 128 V C -0.058 175.929 176.094 -0.178 0.000 1.026 128 V CA -0.897 61.286 62.300 -0.194 0.000 0.872 128 V CB 1.850 33.400 31.823 -0.455 0.000 1.017 128 V HN 0.549 nan 8.190 nan 0.000 0.436 129 K N 5.185 125.437 120.400 -0.248 0.000 2.412 129 K HA 0.405 4.725 4.320 -0.001 0.000 0.284 129 K C -0.880 175.634 176.600 -0.145 0.000 1.046 129 K CA 0.115 56.205 56.287 -0.328 0.000 0.999 129 K CB 0.360 32.449 32.500 -0.685 0.000 0.941 129 K HN 0.611 nan 8.250 nan 0.000 0.474 130 I N 5.043 125.563 120.570 -0.083 0.000 2.439 130 I HA 0.163 4.332 4.170 -0.001 0.000 0.285 130 I C -0.752 175.421 176.117 0.093 0.000 1.021 130 I CA -1.112 60.203 61.300 0.024 0.000 1.091 130 I CB 1.958 40.011 38.000 0.088 0.000 1.242 130 I HN 0.187 nan 8.210 nan 0.000 0.439 131 V N 5.190 125.143 119.914 0.066 0.000 2.370 131 V HA 0.325 4.444 4.120 -0.001 0.000 0.283 131 V C -0.161 175.990 176.094 0.095 0.000 1.023 131 V CA -0.498 61.857 62.300 0.092 0.000 0.857 131 V CB 1.342 33.187 31.823 0.036 0.000 0.985 131 V HN 0.775 nan 8.190 nan 0.000 0.443 132 C N 4.129 123.498 119.300 0.115 0.000 2.303 132 C HA 0.732 5.192 4.460 -0.001 0.000 0.326 132 C C 0.706 175.791 174.990 0.159 0.000 1.285 132 C CA -0.304 58.760 59.018 0.076 0.000 1.675 132 C CB 0.843 28.553 27.740 -0.049 0.000 2.289 132 C HN 0.935 nan 8.230 nan 0.000 0.512 133 S N 2.063 117.838 115.700 0.125 0.000 2.568 133 S HA 0.771 5.240 4.470 -0.001 0.000 0.302 133 S C -0.792 173.714 174.600 -0.157 0.000 1.082 133 S CA -0.526 57.710 58.200 0.059 0.000 1.009 133 S CB 1.729 65.043 63.200 0.190 0.000 1.069 133 S HN 0.714 nan 8.310 nan 0.000 0.500 134 Q N 1.608 121.145 119.800 -0.438 0.000 3.428 134 Q HA 0.279 4.618 4.340 -0.001 0.000 0.186 134 Q C -2.786 172.879 176.000 -0.558 0.000 0.793 134 Q CA -0.806 54.639 55.803 -0.596 0.000 0.903 134 Q CB 1.186 29.269 28.738 -1.091 0.000 1.510 134 Q HN 0.375 nan 8.270 nan 0.000 0.471 135 P HA 0.150 nan 4.420 nan 0.000 0.275 135 P C -0.117 176.909 177.300 -0.457 0.000 1.310 135 P CA 0.267 63.091 63.100 -0.459 0.000 0.904 135 P CB 0.224 31.620 31.700 -0.506 0.000 1.381 136 Y N -0.414 119.806 120.300 -0.135 0.000 2.468 136 Y HA 0.404 4.953 4.550 -0.002 0.000 0.268 136 Y C 1.050 176.890 175.900 -0.100 0.000 1.177 136 Y CA -0.092 57.950 58.100 -0.097 0.000 1.265 136 Y CB 0.402 38.804 38.460 -0.096 0.000 1.103 136 Y HN -0.084 nan 8.280 nan 0.000 0.522 137 S N -0.045 115.633 115.700 -0.038 0.000 2.537 137 S HA 0.432 4.901 4.470 -0.001 0.000 0.271 137 S C -0.490 174.067 174.600 -0.072 0.000 1.148 137 S CA -0.829 57.347 58.200 -0.040 0.000 0.868 137 S CB 1.185 64.365 63.200 -0.033 0.000 1.115 137 S HN 0.220 nan 8.310 nan 0.000 0.461 138 K N 1.871 122.252 120.400 -0.033 0.000 2.536 138 K HA 0.246 4.566 4.320 -0.001 0.000 0.203 138 K C -0.453 176.152 176.600 0.008 0.000 1.063 138 K CA -0.302 55.975 56.287 -0.017 0.000 1.063 138 K CB 0.549 33.040 32.500 -0.016 0.000 0.843 138 K HN 0.490 nan 8.250 nan 0.000 0.521 139 D N 0.936 121.341 120.400 0.009 0.000 3.105 139 D HA 0.037 4.677 4.640 -0.001 0.000 0.291 139 D C 0.219 176.539 176.300 0.033 0.000 1.218 139 D CA 0.459 54.470 54.000 0.018 0.000 1.029 139 D CB 0.143 40.948 40.800 0.009 0.000 1.207 139 D HN -0.141 nan 8.370 nan 0.000 0.437 140 S N 2.816 118.533 115.700 0.029 0.000 2.549 140 S HA 0.209 4.679 4.470 -0.001 0.000 0.286 140 S C -2.321 172.334 174.600 0.091 0.000 1.314 140 S CA -0.831 57.392 58.200 0.038 0.000 1.062 140 S CB 0.952 64.163 63.200 0.018 0.000 0.865 140 S HN 0.036 nan 8.310 nan 0.000 0.498 141 P HA 0.306 nan 4.420 nan 0.000 0.268 141 P C -0.674 176.686 177.300 0.100 0.000 1.208 141 P CA -0.174 62.950 63.100 0.039 0.000 0.777 141 P CB 0.150 31.828 31.700 -0.037 0.000 0.875 142 F N -0.818 119.027 119.950 -0.175 0.000 2.628 142 F HA 0.814 5.341 4.527 0.001 0.000 0.309 142 F C -0.053 175.538 175.800 -0.349 0.000 1.108 142 F CA -0.381 57.486 58.000 -0.221 0.000 0.971 142 F CB 1.317 40.206 39.000 -0.185 0.000 1.279 142 F HN 0.627 nan 8.300 nan 0.000 0.441 143 G N 2.407 110.985 108.800 -0.369 0.000 2.552 143 G HA2 0.418 4.377 3.960 -0.001 0.000 0.137 143 G HA3 0.418 4.377 3.960 -0.001 0.000 0.137 143 G C -2.365 172.343 174.900 -0.321 0.000 1.135 143 G CA -0.734 43.985 45.100 -0.634 0.000 1.047 143 G HN 0.825 nan 8.290 nan 0.000 0.501 144 L N 0.488 121.593 121.223 -0.197 0.000 2.388 144 L HA 0.553 4.893 4.340 -0.001 0.000 0.264 144 L C 1.392 178.244 176.870 -0.030 0.000 0.998 144 L CA -0.458 54.333 54.840 -0.083 0.000 0.817 144 L CB 2.215 44.305 42.059 0.053 0.000 1.338 144 L HN 0.643 nan 8.230 nan 0.000 0.414 145 S N 1.906 117.546 115.700 -0.100 0.000 2.371 145 S HA 0.145 4.614 4.470 -0.001 0.000 0.221 145 S C 0.005 174.696 174.600 0.152 0.000 1.036 145 S CA 0.735 58.936 58.200 0.003 0.000 0.965 145 S CB 0.217 63.412 63.200 -0.008 0.000 0.845 145 S HN 0.479 nan 8.310 nan 0.000 0.475 146 F N -1.474 118.509 119.950 0.055 0.000 2.858 146 F HA 0.751 5.278 4.527 -0.000 0.000 0.319 146 F C -1.387 174.434 175.800 0.036 0.000 1.166 146 F CA -1.269 56.763 58.000 0.054 0.000 0.899 146 F CB 1.442 40.469 39.000 0.045 0.000 1.332 146 F HN -0.127 nan 8.300 nan 0.000 0.461 147 V N 1.418 121.584 119.914 0.420 0.000 2.817 147 V HA 0.680 4.799 4.120 -0.001 0.000 0.303 147 V C -1.648 174.547 176.094 0.169 0.000 1.151 147 V CA -0.568 61.842 62.300 0.183 0.000 0.929 147 V CB 2.321 34.155 31.823 0.019 0.000 1.030 147 V HN 0.947 nan 8.190 nan 0.000 0.427 148 R N 5.372 125.885 120.500 0.021 0.000 2.476 148 R HA 0.574 4.914 4.340 -0.001 0.000 0.305 148 R C -1.632 174.486 176.300 -0.303 0.000 0.965 148 R CA -0.339 55.719 56.100 -0.069 0.000 0.867 148 R CB 1.976 32.283 30.300 0.012 0.000 1.176 148 R HN 0.628 nan 8.270 nan 0.000 0.447 149 F N 2.072 121.952 119.950 -0.117 0.000 2.425 149 F HA 0.439 4.966 4.527 -0.001 0.000 0.331 149 F C 0.933 176.583 175.800 -0.250 0.000 1.085 149 F CA -0.421 57.542 58.000 -0.062 0.000 1.028 149 F CB 1.231 40.236 39.000 0.008 0.000 1.177 149 F HN 0.230 nan 8.300 nan 0.000 0.487 150 H N -0.203 119.047 119.070 0.300 0.000 2.768 150 H HA 0.445 5.001 4.556 -0.001 0.000 0.371 150 H C -0.899 174.572 175.328 0.238 0.000 1.151 150 H CA -0.832 55.352 56.048 0.227 0.000 1.165 150 H CB 2.234 32.118 29.762 0.203 0.000 1.722 150 H HN 0.622 nan 8.280 nan 0.000 0.543 151 S N 1.833 117.706 115.700 0.289 0.000 2.638 151 S HA 0.522 4.992 4.470 -0.001 0.000 0.298 151 S C -2.833 171.829 174.600 0.103 0.000 1.111 151 S CA -1.736 56.588 58.200 0.206 0.000 1.027 151 S CB 2.080 65.358 63.200 0.130 0.000 1.064 151 S HN 0.264 nan 8.310 nan 0.000 0.525 152 P HA 0.287 nan 4.420 nan 0.000 0.269 152 P C -2.318 174.893 177.300 -0.149 0.000 1.217 152 P CA -0.730 62.208 63.100 -0.271 0.000 0.783 152 P CB -0.770 30.839 31.700 -0.151 0.000 0.898 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.048 63.100 -0.086 0.000 0.800 153 P CB 0.000 31.647 31.700 -0.088 0.000 0.726