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 1uf3_1_F DATA FIRST_RESID 2 DATA SEQUENCE RRTVRYILAT SNPXGDLEAL EKFVKLAPDT GADAIALIGN LXPKAAKSRD DATA SEQUENCE YAAFFRILSE AHLPTAYVPG PQDAPIWEYL REAANVELVH PEXRNVHETF DATA SEQUENCE TFWRGPYLVA GVGGEIADEG EPEEHEALRY PAWVAEYRLK ALWELKDYPK DATA SEQUENCE IFLFHTXPYH KGLNEQGSHE VAHLIKTHNP LLVLVAGKGQ KHEXLGASWV DATA SEQUENCE VVPGDLSEGE YSLLDLRARK LETGNVR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.323 176.300 0.038 0.000 0.893 2 R CA 0.000 56.120 56.100 0.034 0.000 0.921 2 R CB 0.000 30.328 30.300 0.047 0.000 0.687 3 R N 0.261 120.784 120.500 0.038 0.000 2.092 3 R HA 0.029 4.369 4.340 0.000 0.000 0.231 3 R C -0.156 176.183 176.300 0.064 0.000 1.119 3 R CA 1.494 57.619 56.100 0.041 0.000 0.970 3 R CB 0.216 30.533 30.300 0.029 0.000 0.864 3 R HN 0.469 nan 8.270 nan 0.000 0.440 4 T N 0.520 115.120 114.554 0.077 0.000 2.824 4 T HA 0.290 4.640 4.350 0.000 0.000 0.282 4 T C -1.104 173.685 174.700 0.149 0.000 0.993 4 T CA -0.609 61.574 62.100 0.138 0.000 0.967 4 T CB 2.230 71.170 68.868 0.120 0.000 0.960 4 T HN -0.135 nan 8.240 nan 0.000 0.441 5 V N 4.359 124.415 119.914 0.236 0.000 2.540 5 V HA 0.183 4.303 4.120 0.000 0.000 0.297 5 V C 1.279 177.390 176.094 0.028 0.000 1.024 5 V CA 0.787 63.150 62.300 0.106 0.000 1.105 5 V CB 0.880 32.778 31.823 0.124 0.000 0.938 5 V HN 0.814 nan 8.190 nan 0.000 0.482 6 R N 3.676 124.112 120.500 -0.107 0.000 2.437 6 R HA 0.194 4.534 4.340 0.000 0.000 0.184 6 R C -0.389 175.652 176.300 -0.432 0.000 0.850 6 R CA -0.135 55.774 56.100 -0.320 0.000 1.073 6 R CB 0.466 30.444 30.300 -0.537 0.000 1.336 6 R HN 0.613 nan 8.270 nan 0.000 0.640 7 Y N 1.315 121.620 120.300 0.009 0.000 2.353 7 Y HA 0.451 5.001 4.550 0.000 0.000 0.340 7 Y C -0.335 175.559 175.900 -0.009 0.000 0.972 7 Y CA -0.730 57.379 58.100 0.014 0.000 1.157 7 Y CB 1.370 39.831 38.460 0.002 0.000 1.157 7 Y HN -0.014 nan 8.280 nan 0.000 0.495 8 I N 5.053 125.721 120.570 0.162 0.000 2.389 8 I HA 0.205 4.375 4.170 0.000 0.000 0.288 8 I C -0.984 175.222 176.117 0.148 0.000 0.999 8 I CA -0.924 60.445 61.300 0.115 0.000 1.129 8 I CB 1.561 39.661 38.000 0.166 0.000 1.288 8 I HN 0.401 nan 8.210 nan 0.000 0.444 9 L N 7.454 128.738 121.223 0.101 0.000 2.278 9 L HA 0.752 5.092 4.340 0.000 0.000 0.287 9 L C -0.087 176.945 176.870 0.270 0.000 1.072 9 L CA 0.364 55.272 54.840 0.115 0.000 0.819 9 L CB 0.520 42.511 42.059 -0.114 0.000 1.176 9 L HN 0.726 nan 8.230 nan 0.000 0.435 10 A N 3.479 126.510 122.820 0.351 0.000 2.469 10 A HA 0.901 5.221 4.320 0.000 0.000 0.299 10 A C -0.473 177.316 177.584 0.343 0.000 1.098 10 A CA -0.178 52.069 52.037 0.351 0.000 0.737 10 A CB 1.915 21.041 19.000 0.210 0.000 1.312 10 A HN 0.693 nan 8.150 nan 0.000 0.414 11 T N -0.855 113.801 114.554 0.171 0.000 2.700 11 T HA 0.689 5.039 4.350 0.000 0.000 0.307 11 T C -1.082 173.609 174.700 -0.014 0.000 1.580 11 T CA 0.351 62.473 62.100 0.037 0.000 0.992 11 T CB 1.137 69.910 68.868 -0.158 0.000 1.577 11 T HN 2.255 nan 8.240 nan 0.000 0.496 12 S N 1.366 117.047 115.700 -0.032 0.000 2.638 12 S HA 0.627 5.097 4.470 0.000 0.000 0.274 12 S C -0.271 174.317 174.600 -0.020 0.000 1.157 12 S CA -0.168 58.023 58.200 -0.015 0.000 0.826 12 S CB 1.410 64.597 63.200 -0.022 0.000 1.139 12 S HN 1.237 nan 8.310 nan 0.000 0.474 13 N N 1.152 119.857 118.700 0.008 0.000 2.725 13 N HA -0.090 4.650 4.740 0.000 0.000 0.251 13 N C -2.266 173.236 175.510 -0.014 0.000 1.031 13 N CA 1.017 54.072 53.050 0.009 0.000 0.720 13 N CB -0.736 37.765 38.487 0.023 0.000 0.930 13 N HN 0.624 nan 8.380 nan 0.000 0.543 17 D N 2.009 122.397 120.400 -0.019 0.000 2.498 17 D HA 0.217 4.857 4.640 0.000 0.000 0.229 17 D C 1.817 178.095 176.300 -0.037 0.000 1.188 17 D CA -0.289 53.696 54.000 -0.026 0.000 1.028 17 D CB 0.038 40.824 40.800 -0.023 0.000 1.087 17 D HN 0.238 nan 8.370 nan 0.000 0.510 18 L N 1.891 123.086 121.223 -0.046 0.000 2.201 18 L HA -0.091 4.250 4.340 0.000 0.000 0.212 18 L C 2.254 179.077 176.870 -0.078 0.000 1.105 18 L CA 0.726 55.516 54.840 -0.082 0.000 0.775 18 L CB -0.191 41.823 42.059 -0.074 0.000 0.913 18 L HN 0.413 nan 8.230 nan 0.000 0.440 19 E N 0.930 121.101 120.200 -0.050 0.000 2.072 19 E HA -0.219 4.131 4.350 0.000 0.000 0.191 19 E C 2.259 178.841 176.600 -0.030 0.000 0.985 19 E CA 1.168 57.545 56.400 -0.038 0.000 0.801 19 E CB 0.040 29.726 29.700 -0.024 0.000 0.750 19 E HN 0.418 nan 8.360 nan 0.000 0.452 20 A N 1.638 124.442 122.820 -0.026 0.000 1.933 20 A HA -0.141 4.179 4.320 0.000 0.000 0.218 20 A C 2.248 179.822 177.584 -0.016 0.000 1.175 20 A CA 0.938 52.970 52.037 -0.008 0.000 0.628 20 A CB -0.651 18.343 19.000 -0.010 0.000 0.814 20 A HN 0.424 nan 8.150 nan 0.000 0.444 21 L N -0.395 120.780 121.223 -0.080 0.000 2.017 21 L HA -0.200 4.140 4.340 0.000 0.000 0.208 21 L C 2.557 179.396 176.870 -0.053 0.000 1.073 21 L CA 2.090 56.849 54.840 -0.135 0.000 0.745 21 L CB -0.575 41.286 42.059 -0.329 0.000 0.894 21 L HN 0.545 nan 8.230 nan 0.000 0.432 22 E N -0.216 119.937 120.200 -0.080 0.000 2.085 22 E HA -0.272 4.078 4.350 0.000 0.000 0.194 22 E C 2.110 178.687 176.600 -0.037 0.000 0.994 22 E CA 1.295 57.654 56.400 -0.068 0.000 0.801 22 E CB -0.000 29.659 29.700 -0.067 0.000 0.743 22 E HN 0.497 nan 8.360 nan 0.000 0.453 23 K N 0.188 120.583 120.400 -0.009 0.000 2.097 23 K HA -0.119 4.201 4.320 0.000 0.000 0.205 23 K C 1.979 178.572 176.600 -0.011 0.000 1.050 23 K CA 0.948 57.231 56.287 -0.006 0.000 0.938 23 K CB -0.209 32.302 32.500 0.019 0.000 0.718 23 K HN 0.076 nan 8.250 nan 0.000 0.442 24 F N 1.363 121.221 119.950 -0.152 0.000 2.134 24 F HA -0.218 4.309 4.527 0.000 0.000 0.299 24 F C 1.805 177.469 175.800 -0.227 0.000 1.097 24 F CA 1.171 59.034 58.000 -0.228 0.000 1.264 24 F CB -0.167 38.731 39.000 -0.170 0.000 1.001 24 F HN -0.285 nan 8.300 nan 0.000 0.479 25 V N 0.614 120.472 119.914 -0.094 0.000 2.453 25 V HA -0.215 3.905 4.120 0.000 0.000 0.247 25 V C 2.544 178.502 176.094 -0.227 0.000 1.048 25 V CA 1.600 63.774 62.300 -0.210 0.000 1.049 25 V CB -0.626 31.131 31.823 -0.111 0.000 0.672 25 V HN 0.195 nan 8.190 nan 0.000 0.457 26 K N 0.684 120.987 120.400 -0.162 0.000 2.103 26 K HA -0.140 4.180 4.320 0.000 0.000 0.207 26 K C 1.956 178.460 176.600 -0.159 0.000 1.048 26 K CA 1.562 57.768 56.287 -0.135 0.000 0.930 26 K CB -0.516 31.930 32.500 -0.090 0.000 0.716 26 K HN 0.603 nan 8.250 nan 0.000 0.444 27 L N -2.487 118.607 121.223 -0.215 0.000 2.558 27 L HA 0.313 4.654 4.340 0.000 0.000 0.225 27 L C 1.970 178.671 176.870 -0.281 0.000 1.128 27 L CA 1.042 55.748 54.840 -0.224 0.000 0.868 27 L CB -0.727 41.192 42.059 -0.233 0.000 1.006 27 L HN -0.138 nan 8.230 nan 0.000 0.454 28 A N 1.070 123.676 122.820 -0.357 0.000 1.892 28 A HA -0.073 4.247 4.320 0.000 0.000 0.218 28 A C 0.426 177.883 177.584 -0.212 0.000 1.188 28 A CA 2.013 53.839 52.037 -0.351 0.000 0.631 28 A CB -1.915 16.860 19.000 -0.375 0.000 0.822 28 A HN 0.441 nan 8.150 nan 0.000 0.447 29 P HA -0.153 nan 4.420 nan 0.000 0.215 29 P C 0.562 177.802 177.300 -0.100 0.000 1.157 29 P CA 1.545 64.581 63.100 -0.107 0.000 0.874 29 P CB -0.156 31.496 31.700 -0.081 0.000 0.790 30 D N -1.422 118.916 120.400 -0.104 0.000 2.218 30 D HA -0.113 4.527 4.640 0.000 0.000 0.204 30 D C 1.805 178.048 176.300 -0.095 0.000 0.976 30 D CA 1.798 55.745 54.000 -0.087 0.000 0.853 30 D CB -0.870 39.885 40.800 -0.074 0.000 0.939 30 D HN 0.324 nan 8.370 nan 0.000 0.481 31 T N -2.836 111.647 114.554 -0.118 0.000 3.055 31 T HA 0.188 4.538 4.350 0.000 0.000 0.265 31 T C 1.764 176.375 174.700 -0.149 0.000 1.111 31 T CA 0.958 62.989 62.100 -0.115 0.000 1.118 31 T CB 0.036 68.837 68.868 -0.112 0.000 0.909 31 T HN 0.220 nan 8.240 nan 0.000 0.501 32 G N 1.497 110.219 108.800 -0.130 0.000 2.143 32 G HA2 -0.058 3.902 3.960 0.000 0.000 0.248 32 G HA3 -0.058 3.902 3.960 0.000 0.000 0.248 32 G C 0.311 175.167 174.900 -0.073 0.000 0.991 32 G CA 0.049 45.074 45.100 -0.125 0.000 0.689 32 G HN 1.244 nan 8.290 nan 0.000 0.522 33 A N -0.266 122.516 122.820 -0.063 0.000 2.531 33 A HA 0.465 4.785 4.320 0.000 0.000 0.236 33 A C 1.205 178.779 177.584 -0.017 0.000 1.062 33 A CA 1.029 53.062 52.037 -0.008 0.000 0.760 33 A CB 0.309 19.265 19.000 -0.074 0.000 0.995 33 A HN 0.261 nan 8.150 nan 0.000 0.501 34 D N 0.225 120.621 120.400 -0.006 0.000 2.355 34 D HA 0.380 5.020 4.640 0.000 0.000 0.206 34 D C 0.570 176.725 176.300 -0.240 0.000 1.010 34 D CA 1.546 55.498 54.000 -0.080 0.000 0.875 34 D CB 0.472 41.238 40.800 -0.056 0.000 0.966 34 D HN 0.771 nan 8.370 nan 0.000 0.512 35 A N 0.020 122.664 122.820 -0.293 0.000 2.586 35 A HA 0.655 4.976 4.320 0.000 0.000 0.290 35 A C -1.653 175.779 177.584 -0.253 0.000 1.086 35 A CA -0.609 51.121 52.037 -0.513 0.000 0.665 35 A CB 1.053 19.254 19.000 -1.332 0.000 1.279 35 A HN -0.011 nan 8.150 nan 0.000 0.423 36 I N 0.330 120.825 120.570 -0.124 0.000 2.545 36 I HA 0.647 4.817 4.170 0.000 0.000 0.292 36 I C 0.171 176.517 176.117 0.381 0.000 1.040 36 I CA -0.663 60.728 61.300 0.153 0.000 1.068 36 I CB 2.153 40.267 38.000 0.189 0.000 1.251 36 I HN 0.843 nan 8.210 nan 0.000 0.424 37 A N 7.077 130.139 122.820 0.404 0.000 2.343 37 A HA 0.859 5.179 4.320 0.000 0.000 0.316 37 A C -1.361 176.412 177.584 0.316 0.000 1.104 37 A CA -0.466 51.802 52.037 0.385 0.000 0.768 37 A CB 1.458 20.647 19.000 0.314 0.000 1.213 37 A HN 0.716 nan 8.150 nan 0.000 0.456 38 L N 3.494 124.907 121.223 0.316 0.000 2.438 38 L HA 0.692 5.033 4.340 0.000 0.000 0.270 38 L C -1.424 175.585 176.870 0.231 0.000 0.972 38 L CA -0.535 54.458 54.840 0.254 0.000 0.831 38 L CB 1.428 43.669 42.059 0.304 0.000 1.273 38 L HN 0.689 nan 8.230 nan 0.000 0.405 39 I N 3.770 124.421 120.570 0.136 0.000 2.460 39 I HA 0.477 4.647 4.170 0.000 0.000 0.298 39 I C 1.061 177.236 176.117 0.097 0.000 0.989 39 I CA -0.553 60.815 61.300 0.114 0.000 1.173 39 I CB 1.825 39.862 38.000 0.062 0.000 1.338 39 I HN 0.692 nan 8.210 nan 0.000 0.456 40 G N 3.992 112.847 108.800 0.092 0.000 2.583 40 G HA2 0.054 4.015 3.960 0.000 0.000 0.275 40 G HA3 0.054 4.015 3.960 0.000 0.000 0.275 40 G C -0.007 174.969 174.900 0.127 0.000 1.342 40 G CA -0.572 44.543 45.100 0.025 0.000 1.030 40 G HN 0.663 nan 8.290 nan 0.000 0.520 41 N N 0.225 118.941 118.700 0.027 0.000 2.483 41 N HA 0.088 4.828 4.740 0.000 0.000 0.264 41 N C 0.678 176.096 175.510 -0.154 0.000 1.197 41 N CA 0.033 53.016 53.050 -0.112 0.000 0.927 41 N CB 1.051 39.463 38.487 -0.126 0.000 1.065 41 N HN 0.248 nan 8.380 nan 0.000 0.461 45 K N 0.623 120.985 120.400 -0.063 0.000 2.074 45 K HA -0.166 4.154 4.320 0.000 0.000 0.209 45 K C 1.473 178.065 176.600 -0.013 0.000 1.048 45 K CA 2.070 58.335 56.287 -0.038 0.000 0.926 45 K CB -0.597 31.876 32.500 -0.044 0.000 0.713 45 K HN 0.491 nan 8.250 nan 0.000 0.444 46 A N 0.942 123.749 122.820 -0.022 0.000 2.125 46 A HA 0.119 4.439 4.320 0.000 0.000 0.219 46 A C 1.077 178.660 177.584 -0.002 0.000 1.156 46 A CA 0.971 53.003 52.037 -0.008 0.000 0.671 46 A CB -0.644 18.346 19.000 -0.015 0.000 0.794 46 A HN 0.523 nan 8.150 nan 0.000 0.459 47 A N -0.051 122.754 122.820 -0.025 0.000 2.492 47 A HA 0.448 4.768 4.320 0.000 0.000 0.236 47 A C 0.525 178.151 177.584 0.071 0.000 1.078 47 A CA 0.194 52.209 52.037 -0.037 0.000 0.773 47 A CB 0.252 19.139 19.000 -0.188 0.000 1.023 47 A HN 0.300 nan 8.150 nan 0.000 0.504 48 K N 0.144 120.596 120.400 0.087 0.000 2.331 48 K HA 0.452 4.772 4.320 0.000 0.000 0.238 48 K C 1.474 178.231 176.600 0.263 0.000 1.058 48 K CA -0.526 55.856 56.287 0.159 0.000 0.871 48 K CB 0.953 33.509 32.500 0.093 0.000 1.292 48 K HN 0.605 nan 8.250 nan 0.000 0.470 49 S N 0.923 116.758 115.700 0.225 0.000 2.368 49 S HA -0.200 4.271 4.470 0.000 0.000 0.226 49 S C 1.762 176.494 174.600 0.219 0.000 1.044 49 S CA 1.561 59.903 58.200 0.237 0.000 1.062 49 S CB -0.174 63.108 63.200 0.137 0.000 0.931 49 S HN 0.440 nan 8.310 nan 0.000 0.440 50 R N 0.890 121.472 120.500 0.137 0.000 2.139 50 R HA -0.147 4.193 4.340 0.000 0.000 0.243 50 R C 1.409 177.758 176.300 0.082 0.000 1.145 50 R CA 1.642 57.802 56.100 0.101 0.000 0.976 50 R CB -0.370 29.969 30.300 0.065 0.000 0.866 50 R HN 0.459 nan 8.270 nan 0.000 0.449 51 D N -0.738 119.695 120.400 0.056 0.000 2.117 51 D HA -0.172 4.468 4.640 0.000 0.000 0.198 51 D C 1.678 177.918 176.300 -0.101 0.000 0.982 51 D CA 1.261 55.228 54.000 -0.055 0.000 0.828 51 D CB -0.333 40.377 40.800 -0.151 0.000 0.967 51 D HN 0.316 nan 8.370 nan 0.000 0.464 52 Y N 1.679 121.952 120.300 -0.045 0.000 2.242 52 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 52 Y C 2.603 178.491 175.900 -0.020 0.000 1.137 52 Y CA 0.967 58.981 58.100 -0.143 0.000 1.181 52 Y CB -0.406 38.000 38.460 -0.089 0.000 0.989 52 Y HN -0.072 nan 8.280 nan 0.000 0.527 53 A N 0.109 123.073 122.820 0.241 0.000 1.902 53 A HA -0.166 4.154 4.320 0.000 0.000 0.217 53 A C 2.435 180.120 177.584 0.170 0.000 1.181 53 A CA 1.832 54.013 52.037 0.240 0.000 0.623 53 A CB -1.205 17.900 19.000 0.174 0.000 0.818 53 A HN 0.408 nan 8.150 nan 0.000 0.443 54 A N -1.184 121.693 122.820 0.095 0.000 1.877 54 A HA -0.036 4.284 4.320 0.000 0.000 0.216 54 A C 2.074 179.672 177.584 0.024 0.000 1.186 54 A CA 1.516 53.580 52.037 0.046 0.000 0.620 54 A CB -0.768 18.239 19.000 0.012 0.000 0.822 54 A HN 0.668 nan 8.150 nan 0.000 0.443 55 F N -0.350 119.494 119.950 -0.177 0.000 2.065 55 F HA -0.227 4.300 4.527 0.000 0.000 0.298 55 F C 2.026 177.697 175.800 -0.215 0.000 1.112 55 F CA 2.107 59.938 58.000 -0.282 0.000 1.212 55 F CB -0.334 38.357 39.000 -0.515 0.000 0.975 55 F HN 0.255 nan 8.300 nan 0.000 0.476 56 F N -0.091 120.017 119.950 0.263 0.000 2.234 56 F HA -0.142 4.385 4.527 0.001 0.000 0.299 56 F C 2.638 178.427 175.800 -0.017 0.000 1.087 56 F CA 1.042 59.113 58.000 0.117 0.000 1.340 56 F CB -0.430 38.642 39.000 0.121 0.000 1.031 56 F HN -0.126 nan 8.300 nan 0.000 0.500 57 R N 1.000 121.600 120.500 0.166 0.000 2.081 57 R HA -0.154 4.186 4.340 0.000 0.000 0.235 57 R C 2.078 178.350 176.300 -0.047 0.000 1.131 57 R CA 1.531 57.667 56.100 0.061 0.000 0.960 57 R CB -0.421 29.919 30.300 0.067 0.000 0.856 57 R HN 0.261 nan 8.270 nan 0.000 0.436 58 I N 0.414 120.925 120.570 -0.100 0.000 2.202 58 I HA -0.290 3.881 4.170 0.000 0.000 0.242 58 I C 2.357 178.360 176.117 -0.189 0.000 1.091 58 I CA 0.942 62.143 61.300 -0.164 0.000 1.368 58 I CB -0.268 37.593 38.000 -0.231 0.000 1.058 58 I HN 0.297 nan 8.210 nan 0.000 0.410 59 L N 0.738 121.831 121.223 -0.218 0.000 2.042 59 L HA -0.223 4.118 4.340 0.000 0.000 0.210 59 L C 2.736 179.553 176.870 -0.089 0.000 1.076 59 L CA 2.388 57.150 54.840 -0.131 0.000 0.749 59 L CB -0.521 41.498 42.059 -0.065 0.000 0.893 59 L HN 0.425 nan 8.230 nan 0.000 0.432 60 S N -1.248 114.378 115.700 -0.124 0.000 2.500 60 S HA -0.168 4.302 4.470 0.000 0.000 0.239 60 S C 1.406 175.756 174.600 -0.417 0.000 0.989 60 S CA 0.829 58.858 58.200 -0.285 0.000 0.951 60 S CB -0.417 62.436 63.200 -0.578 0.000 0.759 60 S HN 0.564 nan 8.310 nan 0.000 0.523 61 E N 1.148 121.122 120.200 -0.377 0.000 2.478 61 E HA 0.114 4.464 4.350 0.000 0.000 0.198 61 E C 2.036 178.230 176.600 -0.677 0.000 1.046 61 E CA 0.578 56.647 56.400 -0.551 0.000 0.870 61 E CB -0.243 29.278 29.700 -0.298 0.000 0.818 61 E HN 0.774 nan 8.360 nan 0.000 0.527 62 A N 0.629 123.206 122.820 -0.404 0.000 2.066 62 A HA -0.126 4.194 4.320 0.000 0.000 0.218 62 A C 0.132 177.604 177.584 -0.186 0.000 1.157 62 A CA 0.586 52.460 52.037 -0.271 0.000 0.670 62 A CB -0.608 18.292 19.000 -0.168 0.000 0.804 62 A HN 0.455 nan 8.150 nan 0.000 0.453 63 H N -1.987 117.054 119.070 -0.049 0.000 2.672 63 H HA -0.111 4.446 4.556 0.000 0.000 0.325 63 H C -0.730 174.581 175.328 -0.029 0.000 1.158 63 H CA 0.426 56.462 56.048 -0.020 0.000 1.134 63 H CB -1.685 28.069 29.762 -0.012 0.000 1.553 63 H HN 0.431 nan 8.280 nan 0.000 0.419 64 L N -0.083 121.173 121.223 0.054 0.000 2.465 64 L HA 0.447 4.787 4.340 0.000 0.000 0.257 64 L C -2.304 174.554 176.870 -0.021 0.000 0.988 64 L CA -2.204 52.627 54.840 -0.015 0.000 0.827 64 L CB 2.313 44.329 42.059 -0.072 0.000 1.397 64 L HN -0.129 nan 8.230 nan 0.000 0.410 65 P HA 0.095 nan 4.420 nan 0.000 0.263 65 P C -1.207 176.061 177.300 -0.053 0.000 1.195 65 P CA 0.302 63.335 63.100 -0.112 0.000 0.762 65 P CB 0.506 31.958 31.700 -0.413 0.000 0.799 66 T N 2.375 117.044 114.554 0.193 0.000 2.921 66 T HA 0.677 5.028 4.350 0.000 0.000 0.297 66 T C -0.745 174.139 174.700 0.306 0.000 1.013 66 T CA -0.451 61.837 62.100 0.312 0.000 0.990 66 T CB 1.648 70.711 68.868 0.324 0.000 1.023 66 T HN 0.277 nan 8.240 nan 0.000 0.447 67 A N 3.145 126.186 122.820 0.369 0.000 2.365 67 A HA 0.965 5.285 4.320 0.000 0.000 0.318 67 A C -1.441 176.155 177.584 0.020 0.000 1.091 67 A CA -0.880 51.141 52.037 -0.027 0.000 0.763 67 A CB 0.929 19.885 19.000 -0.074 0.000 1.248 67 A HN 0.901 nan 8.150 nan 0.000 0.442 68 Y N -0.831 119.577 120.300 0.180 0.000 2.609 68 Y HA 0.724 5.275 4.550 0.000 0.000 0.336 68 Y C -0.525 175.491 175.900 0.193 0.000 1.129 68 Y CA -1.458 56.768 58.100 0.210 0.000 1.040 68 Y CB 1.245 39.904 38.460 0.331 0.000 1.310 68 Y HN 0.971 nan 8.280 nan 0.000 0.460 69 V N -1.357 118.754 119.914 0.328 0.000 2.962 69 V HA 0.859 4.979 4.120 0.000 0.000 0.313 69 V C -3.002 173.086 176.094 -0.011 0.000 1.099 69 V CA -2.665 59.736 62.300 0.170 0.000 0.971 69 V CB 2.264 34.134 31.823 0.078 0.000 1.028 69 V HN 0.724 nan 8.190 nan 0.000 0.430 70 P HA 0.462 nan 4.420 nan 0.000 0.276 70 P C -0.025 177.062 177.300 -0.354 0.000 1.261 70 P CA 0.164 62.890 63.100 -0.624 0.000 0.800 70 P CB 1.534 32.489 31.700 -1.242 0.000 1.066 71 G N -0.238 108.366 108.800 -0.327 0.000 2.552 71 G HA2 0.429 4.389 3.960 0.000 0.000 0.318 71 G HA3 0.429 4.389 3.960 0.000 0.000 0.318 71 G C -2.039 172.599 174.900 -0.438 0.000 1.240 71 G CA -1.688 43.190 45.100 -0.370 0.000 1.002 71 G HN 0.200 nan 8.290 nan 0.000 0.493 72 P HA -0.077 nan 4.420 nan 0.000 0.219 72 P C 1.374 178.508 177.300 -0.276 0.000 1.146 72 P CA 1.176 64.048 63.100 -0.381 0.000 0.808 72 P CB 0.284 31.762 31.700 -0.369 0.000 0.779 73 Q N -1.309 118.344 119.800 -0.245 0.000 2.392 73 Q HA 0.012 4.353 4.340 0.000 0.000 0.203 73 Q C 0.135 176.054 176.000 -0.134 0.000 0.917 73 Q CA 0.228 55.931 55.803 -0.166 0.000 0.939 73 Q CB 0.005 28.663 28.738 -0.133 0.000 1.063 73 Q HN 0.292 nan 8.270 nan 0.000 0.516 74 D N 1.734 122.029 120.400 -0.176 0.000 2.767 74 D HA 0.193 4.833 4.640 0.000 0.000 0.231 74 D C -0.560 175.645 176.300 -0.158 0.000 1.105 74 D CA 0.230 54.169 54.000 -0.101 0.000 1.024 74 D CB 0.080 40.738 40.800 -0.236 0.000 1.123 74 D HN 0.143 nan 8.370 nan 0.000 0.470 75 A N 1.976 124.733 122.820 -0.105 0.000 2.384 75 A HA 0.670 4.991 4.320 0.000 0.000 0.312 75 A C -2.490 175.062 177.584 -0.053 0.000 1.113 75 A CA -1.404 50.553 52.037 -0.133 0.000 0.779 75 A CB 1.701 20.612 19.000 -0.149 0.000 1.307 75 A HN 0.001 nan 8.150 nan 0.000 0.436 76 P HA 0.089 nan 4.420 nan 0.000 0.272 76 P C 0.785 177.926 177.300 -0.265 0.000 1.223 76 P CA -0.230 62.759 63.100 -0.185 0.000 0.784 76 P CB 0.682 32.324 31.700 -0.097 0.000 0.923 77 I N 1.225 121.518 120.570 -0.461 0.000 2.315 77 I HA -0.179 3.991 4.170 0.000 0.000 0.251 77 I C 1.707 177.584 176.117 -0.399 0.000 1.125 77 I CA 1.231 62.238 61.300 -0.488 0.000 1.392 77 I CB -0.828 36.772 38.000 -0.667 0.000 1.065 77 I HN 0.373 nan 8.210 nan 0.000 0.424 78 W N 0.709 121.957 121.300 -0.086 0.000 2.465 78 W HA -0.066 4.595 4.660 0.000 0.000 0.268 78 W C 2.351 178.828 176.519 -0.070 0.000 1.242 78 W CA 0.673 57.988 57.345 -0.049 0.000 1.248 78 W CB -0.437 29.001 29.460 -0.038 0.000 1.118 78 W HN 0.147 nan 8.180 nan 0.000 0.587 79 E N -0.333 119.886 120.200 0.031 0.000 2.051 79 E HA -0.232 4.118 4.350 0.000 0.000 0.189 79 E C 1.808 178.237 176.600 -0.284 0.000 0.979 79 E CA 1.327 57.681 56.400 -0.077 0.000 0.803 79 E CB -0.616 29.035 29.700 -0.082 0.000 0.761 79 E HN 0.403 nan 8.360 nan 0.000 0.451 80 Y N 1.815 121.724 120.300 -0.652 0.000 2.114 80 Y HA -0.224 4.326 4.550 0.001 0.000 0.284 80 Y C 2.085 177.898 175.900 -0.145 0.000 1.143 80 Y CA 1.307 59.004 58.100 -0.672 0.000 1.135 80 Y CB -0.348 37.778 38.460 -0.557 0.000 0.980 80 Y HN -0.040 nan 8.280 nan 0.000 0.499 81 L N 0.266 121.429 121.223 -0.100 0.000 2.012 81 L HA -0.266 4.074 4.340 0.000 0.000 0.210 81 L C 2.692 179.518 176.870 -0.074 0.000 1.073 81 L CA 2.229 57.011 54.840 -0.098 0.000 0.748 81 L CB -0.580 41.540 42.059 0.101 0.000 0.891 81 L HN 0.283 nan 8.230 nan 0.000 0.431 82 R N 0.417 120.926 120.500 0.015 0.000 2.083 82 R HA -0.185 4.155 4.340 0.000 0.000 0.237 82 R C 2.037 178.339 176.300 0.003 0.000 1.137 82 R CA 1.570 57.690 56.100 0.032 0.000 0.951 82 R CB -0.357 29.985 30.300 0.069 0.000 0.851 82 R HN 0.284 nan 8.270 nan 0.000 0.434 83 E N -0.025 120.190 120.200 0.025 0.000 2.208 83 E HA -0.017 4.334 4.350 0.000 0.000 0.193 83 E C 1.774 178.344 176.600 -0.050 0.000 0.988 83 E CA 1.102 57.583 56.400 0.134 0.000 0.828 83 E CB -0.220 29.692 29.700 0.355 0.000 0.763 83 E HN 0.458 nan 8.360 nan 0.000 0.478 84 A N 1.554 124.202 122.820 -0.286 0.000 1.873 84 A HA -0.020 4.300 4.320 0.000 0.000 0.215 84 A C 2.440 179.827 177.584 -0.328 0.000 1.186 84 A CA 1.815 53.458 52.037 -0.657 0.000 0.616 84 A CB -0.646 17.996 19.000 -0.596 0.000 0.823 84 A HN 0.255 nan 8.150 nan 0.000 0.442 85 A N 0.602 123.313 122.820 -0.181 0.000 1.873 85 A HA -0.269 4.051 4.320 0.000 0.000 0.218 85 A C 1.945 179.486 177.584 -0.072 0.000 1.193 85 A CA 2.113 54.092 52.037 -0.096 0.000 0.629 85 A CB -0.803 18.171 19.000 -0.042 0.000 0.826 85 A HN 0.554 nan 8.150 nan 0.000 0.447 86 N N -0.195 118.476 118.700 -0.049 0.000 2.043 86 N HA -0.136 4.604 4.740 0.000 0.000 0.193 86 N C 1.730 177.240 175.510 -0.001 0.000 1.037 86 N CA 1.572 54.617 53.050 -0.009 0.000 0.851 86 N CB -0.916 37.591 38.487 0.032 0.000 1.027 86 N HN 0.274 nan 8.380 nan 0.000 0.422 87 V N 1.540 121.436 119.914 -0.029 0.000 2.427 87 V HA -0.160 3.960 4.120 0.000 0.000 0.248 87 V C 1.667 177.793 176.094 0.054 0.000 1.051 87 V CA 1.642 63.967 62.300 0.042 0.000 1.048 87 V CB -0.297 31.521 31.823 -0.009 0.000 0.666 87 V HN 0.283 nan 8.190 nan 0.000 0.456 88 E N -0.283 119.898 120.200 -0.033 0.000 2.268 88 E HA -0.155 4.195 4.350 0.000 0.000 0.195 88 E C 2.090 178.686 176.600 -0.005 0.000 0.995 88 E CA 1.103 57.499 56.400 -0.007 0.000 0.836 88 E CB -0.119 29.547 29.700 -0.057 0.000 0.763 88 E HN 0.578 nan 8.360 nan 0.000 0.491 89 L N -0.010 121.202 121.223 -0.017 0.000 2.156 89 L HA -0.128 4.212 4.340 0.000 0.000 0.208 89 L C 2.161 179.000 176.870 -0.052 0.000 1.095 89 L CA 0.640 55.464 54.840 -0.027 0.000 0.770 89 L CB -0.068 41.978 42.059 -0.022 0.000 0.914 89 L HN 0.074 nan 8.230 nan 0.000 0.439 90 V N -2.144 117.729 119.914 -0.068 0.000 2.725 90 V HA -0.067 4.053 4.120 0.000 0.000 0.247 90 V C 0.591 176.413 176.094 -0.453 0.000 1.058 90 V CA 0.813 62.975 62.300 -0.228 0.000 1.080 90 V CB -0.337 31.359 31.823 -0.211 0.000 0.713 90 V HN 0.371 nan 8.190 nan 0.000 0.465 91 H N 0.977 120.067 119.070 0.033 0.000 2.675 91 H HA 0.255 4.811 4.556 0.001 0.000 0.258 91 H C -1.861 173.491 175.328 0.039 0.000 1.271 91 H CA -1.587 54.492 56.048 0.052 0.000 1.462 91 H CB 1.227 31.038 29.762 0.083 0.000 1.467 91 H HN 0.227 nan 8.280 nan 0.000 0.501 92 P HA -0.135 nan 4.420 nan 0.000 0.228 92 P C 0.025 177.371 177.300 0.077 0.000 1.151 92 P CA 0.689 63.822 63.100 0.056 0.000 0.770 92 P CB 0.603 32.318 31.700 0.025 0.000 0.786 96 N N 2.739 121.099 118.700 -0.566 0.000 2.470 96 N HA 0.147 4.887 4.740 0.000 0.000 0.268 96 N C 0.457 175.844 175.510 -0.206 0.000 1.136 96 N CA 0.099 52.964 53.050 -0.309 0.000 0.961 96 N CB 1.361 39.875 38.487 0.045 0.000 1.067 96 N HN 0.446 nan 8.380 nan 0.000 0.468 97 V N 0.435 120.252 119.914 -0.161 0.000 3.427 97 V HA 0.246 4.366 4.120 0.000 0.000 0.305 97 V C 0.552 176.593 176.094 -0.089 0.000 1.412 97 V CA -0.419 61.774 62.300 -0.178 0.000 1.086 97 V CB -1.711 29.956 31.823 -0.261 0.000 0.964 97 V HN 0.766 nan 8.190 nan 0.000 0.439 98 H N 2.533 121.561 119.070 -0.070 0.000 3.091 98 H HA 0.204 4.760 4.556 0.000 0.000 0.289 98 H C 1.029 176.286 175.328 -0.119 0.000 0.995 98 H CA 1.339 57.344 56.048 -0.072 0.000 1.461 98 H CB -0.118 29.662 29.762 0.031 0.000 1.510 98 H HN 0.627 nan 8.280 nan 0.000 0.546 99 E N 1.367 121.275 120.200 -0.486 0.000 3.799 99 E HA -0.306 4.044 4.350 0.000 0.000 0.320 99 E C 0.198 176.657 176.600 -0.236 0.000 0.760 99 E CA 1.143 57.281 56.400 -0.436 0.000 1.153 99 E CB -1.299 28.078 29.700 -0.538 0.000 1.589 99 E HN 0.692 nan 8.360 nan 0.000 0.448 100 T N -1.694 112.744 114.554 -0.193 0.000 2.572 100 T HA 0.753 5.103 4.350 0.000 0.000 0.274 100 T C -1.637 172.994 174.700 -0.116 0.000 0.949 100 T CA -0.192 61.834 62.100 -0.125 0.000 1.126 100 T CB 1.295 70.044 68.868 -0.198 0.000 1.478 100 T HN 0.266 nan 8.240 nan 0.000 0.492 101 F N -0.911 118.868 119.950 -0.286 0.000 2.711 101 F HA 0.831 5.359 4.527 0.000 0.000 0.313 101 F C -0.728 174.830 175.800 -0.403 0.000 1.141 101 F CA -0.688 57.081 58.000 -0.386 0.000 0.941 101 F CB 1.537 40.262 39.000 -0.459 0.000 1.349 101 F HN 0.712 nan 8.300 nan 0.000 0.464 102 T N 0.056 114.307 114.554 -0.505 0.000 2.739 102 T HA 0.670 5.020 4.350 0.000 0.000 0.303 102 T C -2.235 172.179 174.700 -0.477 0.000 1.389 102 T CA -0.693 61.122 62.100 -0.474 0.000 1.001 102 T CB 1.095 69.781 68.868 -0.303 0.000 1.436 102 T HN 0.553 nan 8.240 nan 0.000 0.500 103 F N 1.233 121.180 119.950 -0.006 0.000 2.508 103 F HA 0.732 5.259 4.527 0.000 0.000 0.325 103 F C -0.531 175.415 175.800 0.244 0.000 1.090 103 F CA -0.740 57.285 58.000 0.042 0.000 0.945 103 F CB 1.435 40.450 39.000 0.025 0.000 1.156 103 F HN 0.409 nan 8.300 nan 0.000 0.463 104 W N 2.207 123.676 121.300 0.281 0.000 2.655 104 W HA 0.520 5.180 4.660 0.000 0.000 0.358 104 W C -0.126 176.544 176.519 0.251 0.000 1.100 104 W CA -1.596 55.881 57.345 0.221 0.000 1.195 104 W CB 0.781 30.355 29.460 0.190 0.000 1.403 104 W HN 0.204 nan 8.180 nan 0.000 0.589 105 R N 1.305 122.038 120.500 0.389 0.000 2.494 105 R HA 0.259 4.599 4.340 0.000 0.000 0.291 105 R C 0.668 177.151 176.300 0.306 0.000 0.953 105 R CA 1.478 57.728 56.100 0.250 0.000 1.098 105 R CB -0.382 30.004 30.300 0.144 0.000 0.911 105 R HN 0.856 nan 8.270 nan 0.000 0.407 106 G N 3.968 112.865 108.800 0.161 0.000 4.444 106 G HA2 -0.084 3.876 3.960 0.000 0.000 0.158 106 G HA3 -0.084 3.876 3.960 0.000 0.000 0.158 106 G C -2.353 172.505 174.900 -0.071 0.000 1.789 106 G CA -0.468 44.636 45.100 0.007 0.000 0.886 106 G HN 0.561 nan 8.290 nan 0.000 0.284 107 P HA 0.629 nan 4.420 nan 0.000 0.288 107 P C -1.841 175.470 177.300 0.018 0.000 1.267 107 P CA -0.187 62.964 63.100 0.084 0.000 0.815 107 P CB 1.511 33.306 31.700 0.158 0.000 0.989 108 Y N 1.096 121.585 120.300 0.316 0.000 2.377 108 Y HA 0.338 4.888 4.550 0.000 0.000 0.339 108 Y C 0.386 176.383 175.900 0.163 0.000 1.011 108 Y CA -1.137 57.105 58.100 0.236 0.000 1.093 108 Y CB 2.029 40.606 38.460 0.195 0.000 1.201 108 Y HN 0.197 nan 8.280 nan 0.000 0.455 109 L N 5.028 126.355 121.223 0.172 0.000 2.261 109 L HA 0.496 4.836 4.340 0.000 0.000 0.289 109 L C -1.052 175.697 176.870 -0.201 0.000 1.059 109 L CA -0.461 54.261 54.840 -0.197 0.000 0.816 109 L CB 0.210 42.132 42.059 -0.228 0.000 1.191 109 L HN 0.390 nan 8.230 nan 0.000 0.431 110 V N 5.567 125.261 119.914 -0.367 0.000 2.394 110 V HA 0.897 5.017 4.120 0.000 0.000 0.282 110 V C 0.389 176.283 176.094 -0.334 0.000 1.031 110 V CA 0.000 62.034 62.300 -0.444 0.000 0.881 110 V CB 0.595 31.882 31.823 -0.893 0.000 0.982 110 V HN 1.010 nan 8.190 nan 0.000 0.451 111 A N 3.525 126.200 122.820 -0.242 0.000 2.594 111 A HA 1.052 5.372 4.320 0.000 0.000 0.291 111 A C -0.208 177.122 177.584 -0.424 0.000 1.105 111 A CA -0.125 51.734 52.037 -0.296 0.000 0.694 111 A CB 2.194 21.009 19.000 -0.308 0.000 1.291 111 A HN 1.348 nan 8.150 nan 0.000 0.410 112 G N -1.526 107.016 108.800 -0.429 0.000 2.623 112 G HA2 0.618 4.578 3.960 0.000 0.000 0.290 112 G HA3 0.618 4.578 3.960 0.000 0.000 0.290 112 G C -2.070 172.685 174.900 -0.242 0.000 1.437 112 G CA -0.271 44.561 45.100 -0.447 0.000 0.798 112 G HN 1.419 nan 8.290 nan 0.000 0.488 113 V N 0.899 120.791 119.914 -0.035 0.000 2.498 113 V HA 0.658 4.779 4.120 0.000 0.000 0.283 113 V C 0.878 177.172 176.094 0.333 0.000 1.015 113 V CA 0.051 62.451 62.300 0.167 0.000 0.867 113 V CB 0.925 32.825 31.823 0.129 0.000 1.025 113 V HN 1.215 nan 8.190 nan 0.000 0.441 114 G N 2.415 111.435 108.800 0.367 0.000 2.508 114 G HA2 0.696 4.656 3.960 0.000 0.000 0.278 114 G HA3 0.696 4.656 3.960 0.000 0.000 0.278 114 G C 0.516 175.480 174.900 0.108 0.000 1.389 114 G CA 0.293 45.436 45.100 0.071 0.000 1.050 114 G HN 1.665 nan 8.290 nan 0.000 0.522 115 G N -1.268 107.486 108.800 -0.077 0.000 2.804 115 G HA2 -0.150 3.810 3.960 0.000 0.000 0.230 115 G HA3 -0.150 3.810 3.960 0.000 0.000 0.230 115 G C 0.043 174.912 174.900 -0.052 0.000 1.386 115 G CA 0.304 45.336 45.100 -0.113 0.000 0.875 115 G HN 0.916 nan 8.290 nan 0.000 0.557 116 E N -0.359 119.762 120.200 -0.132 0.000 2.152 116 E HA 0.405 4.755 4.350 0.000 0.000 0.285 116 E C 0.295 176.894 176.600 -0.002 0.000 1.043 116 E CA -0.661 55.702 56.400 -0.062 0.000 0.839 116 E CB 0.210 29.842 29.700 -0.114 0.000 1.069 116 E HN 0.425 nan 8.360 nan 0.000 0.399 117 I N 4.613 125.207 120.570 0.040 0.000 2.294 117 I HA 0.204 4.374 4.170 0.000 0.000 0.295 117 I C 0.378 176.495 176.117 -0.000 0.000 1.098 117 I CA -0.296 61.021 61.300 0.028 0.000 1.277 117 I CB 0.789 38.775 38.000 -0.023 0.000 1.434 117 I HN 0.512 nan 8.210 nan 0.000 0.498 118 A N 4.560 127.376 122.820 -0.007 0.000 2.279 118 A HA 0.299 4.619 4.320 0.000 0.000 0.303 118 A C 0.742 178.336 177.584 0.017 0.000 1.108 118 A CA -0.555 51.481 52.037 -0.001 0.000 0.830 118 A CB 0.581 19.573 19.000 -0.014 0.000 1.106 118 A HN 0.679 nan 8.150 nan 0.000 0.493 119 D N 0.202 120.622 120.400 0.032 0.000 2.104 119 D HA -0.096 4.544 4.640 0.000 0.000 0.194 119 D C 1.071 177.416 176.300 0.074 0.000 0.994 119 D CA 2.281 56.312 54.000 0.052 0.000 0.830 119 D CB 0.274 41.104 40.800 0.051 0.000 0.959 119 D HN 0.806 nan 8.370 nan 0.000 0.452 120 E N -2.151 118.093 120.200 0.072 0.000 2.109 120 E HA 0.457 4.807 4.350 0.000 0.000 0.168 120 E C 0.535 177.191 176.600 0.094 0.000 1.133 120 E CA -0.505 55.964 56.400 0.115 0.000 0.857 120 E CB 0.714 30.479 29.700 0.109 0.000 2.101 120 E HN 0.134 nan 8.360 nan 0.000 0.480 121 G N 0.227 109.091 108.800 0.108 0.000 2.660 121 G HA2 -0.141 3.819 3.960 0.000 0.000 0.215 121 G HA3 -0.141 3.819 3.960 0.000 0.000 0.215 121 G C -0.852 174.118 174.900 0.117 0.000 1.345 121 G CA -0.036 45.114 45.100 0.083 0.000 0.877 121 G HN 0.450 nan 8.290 nan 0.000 0.549 122 E N 0.890 121.136 120.200 0.077 0.000 2.248 122 E HA 0.545 4.895 4.350 0.000 0.000 0.272 122 E C -2.086 174.534 176.600 0.034 0.000 1.008 122 E CA -1.400 55.054 56.400 0.089 0.000 0.856 122 E CB 1.395 31.135 29.700 0.066 0.000 1.120 122 E HN 0.265 nan 8.360 nan 0.000 0.397 123 P HA 0.201 nan 4.420 nan 0.000 0.274 123 P C -0.724 176.545 177.300 -0.052 0.000 1.231 123 P CA -0.091 62.988 63.100 -0.035 0.000 0.790 123 P CB 0.688 32.410 31.700 0.037 0.000 0.951 124 E N 0.706 120.807 120.200 -0.166 0.000 2.308 124 E HA 0.255 4.605 4.350 0.000 0.000 0.275 124 E C -0.753 175.722 176.600 -0.209 0.000 0.890 124 E CA -0.309 56.024 56.400 -0.112 0.000 0.754 124 E CB 1.249 30.883 29.700 -0.109 0.000 1.207 124 E HN 0.368 nan 8.360 nan 0.000 0.426 125 E N 2.321 122.473 120.200 -0.080 0.000 2.743 125 E HA 0.115 4.465 4.350 0.000 0.000 0.222 125 E C -0.067 176.332 176.600 -0.335 0.000 0.959 125 E CA 0.151 56.406 56.400 -0.242 0.000 1.198 125 E CB 0.527 30.059 29.700 -0.279 0.000 1.100 125 E HN 0.550 nan 8.360 nan 0.000 0.518 126 H N 0.132 119.156 119.070 -0.076 0.000 2.501 126 H HA 0.169 4.725 4.556 0.000 0.000 0.281 126 H C 1.608 176.913 175.328 -0.038 0.000 0.988 126 H CA 0.469 56.501 56.048 -0.027 0.000 1.232 126 H CB 0.670 30.448 29.762 0.026 0.000 1.455 126 H HN -0.091 nan 8.280 nan 0.000 0.501 127 E N 0.231 120.469 120.200 0.063 0.000 2.340 127 E HA 0.401 4.751 4.350 0.000 0.000 0.194 127 E C 0.355 176.925 176.600 -0.050 0.000 0.996 127 E CA 0.501 56.906 56.400 0.008 0.000 0.869 127 E CB 0.883 30.586 29.700 0.005 0.000 0.835 127 E HN 0.364 nan 8.360 nan 0.000 0.493 128 A N 0.004 122.767 122.820 -0.095 0.000 2.511 128 A HA 0.595 4.915 4.320 0.000 0.000 0.293 128 A C -1.715 175.726 177.584 -0.239 0.000 1.098 128 A CA -0.730 51.214 52.037 -0.156 0.000 0.643 128 A CB 0.485 19.397 19.000 -0.146 0.000 1.302 128 A HN 0.035 nan 8.150 nan 0.000 0.446 129 L N 0.953 121.989 121.223 -0.311 0.000 2.316 129 L HA 0.715 5.055 4.340 0.000 0.000 0.280 129 L C 0.027 176.568 176.870 -0.549 0.000 1.006 129 L CA -0.308 54.249 54.840 -0.472 0.000 0.836 129 L CB 1.447 43.259 42.059 -0.413 0.000 1.221 129 L HN 0.753 nan 8.230 nan 0.000 0.418 130 R N 3.316 123.386 120.500 -0.718 0.000 2.515 130 R HA 0.487 4.827 4.340 0.000 0.000 0.291 130 R C -1.989 173.906 176.300 -0.675 0.000 1.046 130 R CA -0.560 55.218 56.100 -0.536 0.000 0.914 130 R CB 1.615 31.749 30.300 -0.276 0.000 1.191 130 R HN 0.431 nan 8.270 nan 0.000 0.435 131 Y N 5.019 125.250 120.300 -0.116 0.000 2.338 131 Y HA 0.392 4.942 4.550 0.000 0.000 0.333 131 Y C -1.952 173.826 175.900 -0.203 0.000 0.968 131 Y CA -2.277 55.714 58.100 -0.182 0.000 1.123 131 Y CB 1.877 40.231 38.460 -0.175 0.000 1.165 131 Y HN 0.448 nan 8.280 nan 0.000 0.452 132 P HA 0.031 nan 4.420 nan 0.000 0.272 132 P C 0.367 177.559 177.300 -0.179 0.000 1.240 132 P CA 0.205 63.234 63.100 -0.119 0.000 0.791 132 P CB 1.313 32.976 31.700 -0.062 0.000 0.978 133 A N 2.851 125.651 122.820 -0.033 0.000 1.903 133 A HA -0.192 4.129 4.320 0.000 0.000 0.219 133 A C 2.112 179.722 177.584 0.043 0.000 1.191 133 A CA 2.115 54.161 52.037 0.016 0.000 0.638 133 A CB -2.054 16.998 19.000 0.086 0.000 0.823 133 A HN 0.851 nan 8.150 nan 0.000 0.451 134 W N -0.092 121.256 121.300 0.080 0.000 2.364 134 W HA -0.114 4.546 4.660 0.000 0.000 0.281 134 W C 1.290 177.877 176.519 0.113 0.000 1.219 134 W CA 1.439 58.839 57.345 0.092 0.000 1.220 134 W CB -1.150 28.346 29.460 0.059 0.000 1.127 134 W HN 0.151 nan 8.180 nan 0.000 0.556 135 V N 2.134 121.627 119.914 -0.702 0.000 2.488 135 V HA -0.179 3.941 4.120 0.000 0.000 0.246 135 V C 3.024 178.995 176.094 -0.205 0.000 1.046 135 V CA 2.288 64.210 62.300 -0.630 0.000 1.053 135 V CB -1.187 30.115 31.823 -0.869 0.000 0.679 135 V HN 0.252 nan 8.190 nan 0.000 0.458 136 A N -0.230 122.497 122.820 -0.154 0.000 1.930 136 A HA -0.243 4.077 4.320 0.000 0.000 0.217 136 A C 2.238 179.830 177.584 0.013 0.000 1.175 136 A CA 1.860 53.845 52.037 -0.087 0.000 0.627 136 A CB -0.453 18.512 19.000 -0.059 0.000 0.815 136 A HN 0.600 nan 8.150 nan 0.000 0.443 137 E N -1.683 118.583 120.200 0.110 0.000 2.110 137 E HA -0.236 4.114 4.350 0.000 0.000 0.193 137 E C 1.748 178.481 176.600 0.221 0.000 0.988 137 E CA 1.323 57.849 56.400 0.210 0.000 0.804 137 E CB -0.298 29.576 29.700 0.289 0.000 0.745 137 E HN 0.703 nan 8.360 nan 0.000 0.458 138 Y N 1.058 121.425 120.300 0.112 0.000 2.242 138 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 138 Y C 2.127 178.045 175.900 0.031 0.000 1.137 138 Y CA 1.452 59.622 58.100 0.117 0.000 1.181 138 Y CB 0.147 38.706 38.460 0.165 0.000 0.989 138 Y HN -0.028 nan 8.280 nan 0.000 0.527 139 R N 0.160 120.674 120.500 0.024 0.000 2.073 139 R HA -0.109 4.231 4.340 0.000 0.000 0.234 139 R C 2.251 178.440 176.300 -0.185 0.000 1.134 139 R CA 1.502 57.533 56.100 -0.116 0.000 0.952 139 R CB -1.258 28.923 30.300 -0.198 0.000 0.850 139 R HN 0.414 nan 8.270 nan 0.000 0.433 140 L N 1.553 122.664 121.223 -0.186 0.000 2.291 140 L HA -0.065 4.276 4.340 0.000 0.000 0.214 140 L C 2.405 179.163 176.870 -0.188 0.000 1.120 140 L CA 0.991 55.637 54.840 -0.324 0.000 0.799 140 L CB -0.435 41.334 42.059 -0.482 0.000 0.925 140 L HN 0.236 nan 8.230 nan 0.000 0.446 141 K N 0.988 121.398 120.400 0.016 0.000 2.280 141 K HA -0.120 4.200 4.320 0.000 0.000 0.202 141 K C 1.930 178.590 176.600 0.100 0.000 1.047 141 K CA 1.244 57.659 56.287 0.213 0.000 0.942 141 K CB -0.254 32.343 32.500 0.161 0.000 0.739 141 K HN 0.177 nan 8.250 nan 0.000 0.457 142 A N 1.768 124.536 122.820 -0.086 0.000 2.067 142 A HA 0.002 4.322 4.320 0.000 0.000 0.219 142 A C 2.050 179.552 177.584 -0.136 0.000 1.158 142 A CA 0.851 52.827 52.037 -0.100 0.000 0.661 142 A CB -0.522 18.398 19.000 -0.133 0.000 0.801 142 A HN 0.340 nan 8.150 nan 0.000 0.452 143 L N -2.714 118.374 121.223 -0.224 0.000 2.362 143 L HA -0.136 4.204 4.340 0.000 0.000 0.219 143 L C 1.965 178.705 176.870 -0.217 0.000 1.134 143 L CA 0.427 55.085 54.840 -0.303 0.000 0.807 143 L CB -0.477 41.351 42.059 -0.385 0.000 0.927 143 L HN 0.592 nan 8.230 nan 0.000 0.447 144 W N 0.445 121.771 121.300 0.044 0.000 2.721 144 W HA -0.066 4.594 4.660 0.000 0.000 0.245 144 W C 2.154 178.683 176.519 0.016 0.000 1.276 144 W CA 0.032 57.409 57.345 0.054 0.000 1.342 144 W CB 0.148 29.638 29.460 0.050 0.000 1.135 144 W HN 0.108 nan 8.180 nan 0.000 0.654 145 E N -0.159 120.124 120.200 0.138 0.000 2.371 145 E HA 0.054 4.404 4.350 0.000 0.000 0.194 145 E C 0.780 177.422 176.600 0.070 0.000 1.012 145 E CA 0.765 57.214 56.400 0.081 0.000 0.860 145 E CB 0.010 29.714 29.700 0.008 0.000 0.811 145 E HN 0.334 nan 8.360 nan 0.000 0.502 146 L N 1.712 122.962 121.223 0.046 0.000 2.960 146 L HA 0.267 4.607 4.340 0.000 0.000 0.274 146 L C 1.304 178.298 176.870 0.208 0.000 1.327 146 L CA -0.274 54.658 54.840 0.153 0.000 0.860 146 L CB 0.489 42.542 42.059 -0.009 0.000 1.239 146 L HN -0.067 nan 8.230 nan 0.000 0.551 147 K N -0.705 119.791 120.400 0.160 0.000 2.439 147 K HA -0.070 4.250 4.320 0.000 0.000 0.197 147 K C 0.426 177.076 176.600 0.084 0.000 1.041 147 K CA 0.822 57.191 56.287 0.137 0.000 0.970 147 K CB 0.082 32.747 32.500 0.275 0.000 0.773 147 K HN 0.393 nan 8.250 nan 0.000 0.479 148 D N 0.235 120.631 120.400 -0.008 0.000 2.889 148 D HA 0.012 4.652 4.640 0.000 0.000 0.243 148 D C -1.051 175.021 176.300 -0.380 0.000 1.270 148 D CA -0.374 53.515 54.000 -0.185 0.000 0.838 148 D CB -0.409 40.235 40.800 -0.261 0.000 1.040 148 D HN 0.181 nan 8.370 nan 0.000 0.480 149 Y N 0.128 120.432 120.300 0.008 0.000 2.492 149 Y HA 0.393 4.943 4.550 0.000 0.000 0.346 149 Y C -2.163 173.732 175.900 -0.008 0.000 0.997 149 Y CA -2.305 55.802 58.100 0.013 0.000 1.025 149 Y CB 2.033 40.560 38.460 0.112 0.000 1.263 149 Y HN -0.131 nan 8.280 nan 0.000 0.454 150 P HA 0.249 nan 4.420 nan 0.000 0.275 150 P C -1.305 176.107 177.300 0.187 0.000 1.228 150 P CA -0.483 62.687 63.100 0.116 0.000 0.786 150 P CB 1.481 33.243 31.700 0.104 0.000 0.927 151 K N 1.872 122.306 120.400 0.056 0.000 2.267 151 K HA 0.641 4.961 4.320 0.000 0.000 0.246 151 K C -0.324 176.191 176.600 -0.140 0.000 0.954 151 K CA -0.835 55.416 56.287 -0.059 0.000 0.824 151 K CB 1.746 34.081 32.500 -0.275 0.000 1.167 151 K HN 0.413 nan 8.250 nan 0.000 0.431 152 I N 2.987 123.481 120.570 -0.128 0.000 2.410 152 I HA 0.307 4.477 4.170 0.000 0.000 0.286 152 I C -1.056 175.029 176.117 -0.054 0.000 1.009 152 I CA -0.729 60.475 61.300 -0.160 0.000 1.111 152 I CB 0.772 38.639 38.000 -0.222 0.000 1.262 152 I HN 0.308 nan 8.210 nan 0.000 0.443 153 F N 6.297 126.066 119.950 -0.302 0.000 2.450 153 F HA 0.559 5.087 4.527 0.000 0.000 0.332 153 F C -0.032 175.443 175.800 -0.542 0.000 1.093 153 F CA -1.242 56.458 58.000 -0.499 0.000 1.003 153 F CB 1.672 40.312 39.000 -0.600 0.000 1.151 153 F HN 0.111 nan 8.300 nan 0.000 0.474 154 L N 4.498 125.441 121.223 -0.467 0.000 2.325 154 L HA 0.534 4.875 4.340 0.000 0.000 0.281 154 L C -1.076 175.537 176.870 -0.428 0.000 1.004 154 L CA -0.442 54.200 54.840 -0.328 0.000 0.823 154 L CB 1.523 43.482 42.059 -0.167 0.000 1.236 154 L HN 0.462 nan 8.230 nan 0.000 0.415 155 F N 0.895 120.853 119.950 0.013 0.000 2.603 155 F HA 0.358 4.885 4.527 0.000 0.000 0.317 155 F C 1.004 176.817 175.800 0.022 0.000 1.066 155 F CA -0.771 57.240 58.000 0.019 0.000 0.941 155 F CB 2.149 41.161 39.000 0.019 0.000 1.291 155 F HN 0.512 nan 8.300 nan 0.000 0.472 156 H N 0.293 119.487 119.070 0.206 0.000 2.388 156 H HA 0.135 4.691 4.556 0.000 0.000 0.304 156 H C 0.477 175.848 175.328 0.073 0.000 1.049 156 H CA 1.160 57.261 56.048 0.088 0.000 1.371 156 H CB 0.443 30.219 29.762 0.023 0.000 1.436 156 H HN 0.562 nan 8.280 nan 0.000 0.544 160 Y N 1.611 121.840 120.300 -0.119 0.000 2.511 160 Y HA 0.304 4.855 4.550 0.000 0.000 0.332 160 Y C -0.006 175.894 175.900 -0.001 0.000 1.177 160 Y CA 0.786 58.790 58.100 -0.160 0.000 1.422 160 Y CB 0.395 38.560 38.460 -0.492 0.000 1.271 160 Y HN 0.530 nan 8.280 nan 0.000 0.550 161 H N 6.013 124.594 119.070 -0.816 0.000 3.177 161 H HA 0.216 4.772 4.556 0.000 0.000 0.314 161 H C -0.745 174.199 175.328 -0.641 0.000 1.059 161 H CA -1.110 54.631 56.048 -0.511 0.000 1.515 161 H CB 0.504 30.128 29.762 -0.231 0.000 1.672 161 H HN 0.737 nan 8.280 nan 0.000 0.514 162 K N 3.339 123.564 120.400 -0.291 0.000 2.405 162 K HA -0.050 4.270 4.320 0.000 0.000 0.273 162 K C 1.068 177.610 176.600 -0.095 0.000 1.116 162 K CA 1.665 57.884 56.287 -0.113 0.000 1.155 162 K CB -0.223 32.376 32.500 0.165 0.000 0.858 162 K HN 1.011 nan 8.250 nan 0.000 0.477 163 G N 3.150 111.872 108.800 -0.129 0.000 2.284 163 G HA2 -0.280 3.681 3.960 0.000 0.000 0.230 163 G HA3 -0.280 3.681 3.960 0.000 0.000 0.230 163 G C 0.588 175.376 174.900 -0.186 0.000 1.021 163 G CA 0.251 45.278 45.100 -0.121 0.000 0.619 163 G HN 0.561 nan 8.290 nan 0.000 0.510 164 L N -0.650 120.396 121.223 -0.295 0.000 2.435 164 L HA 0.410 4.750 4.340 0.000 0.000 0.195 164 L C 0.813 177.561 176.870 -0.203 0.000 1.072 164 L CA 0.965 55.632 54.840 -0.288 0.000 0.833 164 L CB 0.397 42.170 42.059 -0.478 0.000 1.081 164 L HN 0.240 nan 8.230 nan 0.000 0.485 165 N N -0.028 118.536 118.700 -0.225 0.000 2.690 165 N HA 0.055 4.795 4.740 0.000 0.000 0.255 165 N C 0.182 175.543 175.510 -0.248 0.000 1.195 165 N CA -0.048 52.902 53.050 -0.167 0.000 0.790 165 N CB 0.727 39.152 38.487 -0.104 0.000 1.216 165 N HN -0.019 nan 8.380 nan 0.000 0.528 166 E N 0.594 120.700 120.200 -0.156 0.000 2.478 166 E HA -0.036 4.314 4.350 0.000 0.000 0.198 166 E C 0.259 176.956 176.600 0.162 0.000 1.046 166 E CA 0.646 57.045 56.400 -0.002 0.000 0.870 166 E CB 0.411 30.160 29.700 0.082 0.000 0.818 166 E HN 0.636 nan 8.360 nan 0.000 0.527 167 Q N -0.289 119.547 119.800 0.060 0.000 2.319 167 Q HA 0.143 4.483 4.340 0.000 0.000 0.209 167 Q C 0.940 176.976 176.000 0.059 0.000 0.884 167 Q CA 0.062 55.908 55.803 0.071 0.000 0.938 167 Q CB 0.656 29.414 28.738 0.033 0.000 1.098 167 Q HN 0.087 nan 8.270 nan 0.000 0.517 168 G N 1.074 109.900 108.800 0.044 0.000 2.667 168 G HA2 0.131 4.091 3.960 0.000 0.000 0.250 168 G HA3 0.131 4.091 3.960 0.000 0.000 0.250 168 G C -0.388 174.523 174.900 0.019 0.000 1.212 168 G CA -0.267 44.846 45.100 0.021 0.000 0.874 168 G HN 0.122 nan 8.290 nan 0.000 0.561 169 S N -0.807 114.890 115.700 -0.006 0.000 2.505 169 S HA 0.123 4.593 4.470 0.000 0.000 0.276 169 S C 1.233 175.824 174.600 -0.015 0.000 1.274 169 S CA -0.621 57.569 58.200 -0.017 0.000 1.053 169 S CB 0.197 63.387 63.200 -0.017 0.000 0.919 169 S HN 0.577 nan 8.310 nan 0.000 0.490 170 H N 3.526 122.638 119.070 0.070 0.000 2.423 170 H HA -0.004 4.552 4.556 0.000 0.000 0.297 170 H C 1.546 176.917 175.328 0.072 0.000 1.075 170 H CA 1.241 57.316 56.048 0.045 0.000 1.342 170 H CB 0.323 30.044 29.762 -0.068 0.000 1.395 170 H HN 0.678 nan 8.280 nan 0.000 0.530 171 E N 0.474 120.768 120.200 0.157 0.000 2.072 171 E HA -0.069 4.281 4.350 0.000 0.000 0.190 171 E C 2.570 179.232 176.600 0.104 0.000 0.982 171 E CA 0.337 56.819 56.400 0.137 0.000 0.803 171 E CB -0.301 29.451 29.700 0.086 0.000 0.755 171 E HN 0.209 nan 8.360 nan 0.000 0.453 172 V N 1.710 121.616 119.914 -0.015 0.000 2.427 172 V HA -0.212 3.908 4.120 0.000 0.000 0.248 172 V C 2.420 178.498 176.094 -0.027 0.000 1.051 172 V CA 1.647 63.846 62.300 -0.168 0.000 1.048 172 V CB -0.820 30.818 31.823 -0.309 0.000 0.666 172 V HN 0.224 nan 8.190 nan 0.000 0.456 173 A N -0.149 122.710 122.820 0.065 0.000 1.902 173 A HA -0.307 4.013 4.320 0.000 0.000 0.217 173 A C 2.115 179.793 177.584 0.158 0.000 1.181 173 A CA 2.308 54.413 52.037 0.114 0.000 0.623 173 A CB -0.847 18.254 19.000 0.168 0.000 0.818 173 A HN 0.764 nan 8.150 nan 0.000 0.443 174 H N -0.002 119.133 119.070 0.108 0.000 2.353 174 H HA -0.020 4.536 4.556 0.000 0.000 0.300 174 H C 1.665 177.086 175.328 0.156 0.000 1.090 174 H CA 1.921 58.040 56.048 0.119 0.000 1.327 174 H CB -0.316 29.510 29.762 0.107 0.000 1.383 174 H HN 0.368 nan 8.280 nan 0.000 0.508 175 L N -0.227 121.027 121.223 0.050 0.000 2.083 175 L HA -0.145 4.195 4.340 0.000 0.000 0.209 175 L C 2.454 179.505 176.870 0.302 0.000 1.083 175 L CA 1.251 56.187 54.840 0.160 0.000 0.752 175 L CB -0.343 41.852 42.059 0.227 0.000 0.899 175 L HN 0.369 nan 8.230 nan 0.000 0.433 176 I N -0.106 120.612 120.570 0.247 0.000 2.286 176 I HA -0.272 3.898 4.170 0.000 0.000 0.245 176 I C 2.646 178.829 176.117 0.111 0.000 1.104 176 I CA 1.208 62.652 61.300 0.240 0.000 1.397 176 I CB -0.233 37.884 38.000 0.195 0.000 1.072 176 I HN 0.222 nan 8.210 nan 0.000 0.417 177 K N 0.620 121.055 120.400 0.057 0.000 2.148 177 K HA -0.127 4.193 4.320 0.000 0.000 0.204 177 K C 1.996 178.592 176.600 -0.006 0.000 1.050 177 K CA 1.501 57.805 56.287 0.029 0.000 0.942 177 K CB 0.020 32.549 32.500 0.048 0.000 0.724 177 K HN 0.147 nan 8.250 nan 0.000 0.446 178 T N 0.079 114.579 114.554 -0.090 0.000 2.732 178 T HA -0.070 4.280 4.350 0.000 0.000 0.261 178 T C 1.314 175.950 174.700 -0.107 0.000 1.040 178 T CA 1.058 63.076 62.100 -0.137 0.000 1.145 178 T CB -0.194 68.475 68.868 -0.331 0.000 0.866 178 T HN 0.357 nan 8.240 nan 0.000 0.427 179 H N 0.879 119.995 119.070 0.077 0.000 2.563 179 H HA 0.223 4.779 4.556 0.000 0.000 0.264 179 H C 0.532 175.775 175.328 -0.142 0.000 0.957 179 H CA 0.025 56.037 56.048 -0.060 0.000 1.173 179 H CB 0.027 29.824 29.762 0.058 0.000 1.420 179 H HN 0.276 nan 8.280 nan 0.000 0.551 180 N N 1.500 120.200 118.700 -0.001 0.000 2.699 180 N HA -0.116 4.624 4.740 0.000 0.000 0.256 180 N C -2.453 172.963 175.510 -0.156 0.000 0.993 180 N CA 0.337 53.357 53.050 -0.050 0.000 0.759 180 N CB -0.780 37.705 38.487 -0.005 0.000 0.906 180 N HN 0.431 nan 8.380 nan 0.000 0.541 181 P HA -0.002 nan 4.420 nan 0.000 0.271 181 P C 1.224 178.407 177.300 -0.194 0.000 1.218 181 P CA -0.390 62.408 63.100 -0.502 0.000 0.780 181 P CB 0.996 32.072 31.700 -1.041 0.000 0.901 182 L N 1.904 123.070 121.223 -0.096 0.000 2.109 182 L HA 0.026 4.367 4.340 0.000 0.000 0.207 182 L C 0.841 177.768 176.870 0.095 0.000 1.086 182 L CA 1.272 56.132 54.840 0.034 0.000 0.760 182 L CB -0.049 42.074 42.059 0.107 0.000 0.910 182 L HN 0.307 nan 8.230 nan 0.000 0.437 183 L N -0.493 120.743 121.223 0.022 0.000 2.408 183 L HA 0.578 4.919 4.340 0.000 0.000 0.268 183 L C -1.394 175.440 176.870 -0.061 0.000 0.986 183 L CA -0.489 54.385 54.840 0.057 0.000 0.820 183 L CB 1.998 44.107 42.059 0.083 0.000 1.303 183 L HN -0.340 nan 8.230 nan 0.000 0.411 184 V N 6.119 125.998 119.914 -0.058 0.000 2.483 184 V HA 0.490 4.610 4.120 0.000 0.000 0.297 184 V C -0.316 175.738 176.094 -0.066 0.000 1.027 184 V CA -0.432 61.857 62.300 -0.019 0.000 0.855 184 V CB 1.604 33.488 31.823 0.103 0.000 0.995 184 V HN 0.678 nan 8.190 nan 0.000 0.424 185 L N 5.963 127.150 121.223 -0.061 0.000 2.307 185 L HA 0.806 5.146 4.340 0.000 0.000 0.284 185 L C -0.270 176.602 176.870 0.002 0.000 1.023 185 L CA -0.617 54.186 54.840 -0.062 0.000 0.810 185 L CB 1.903 43.932 42.059 -0.050 0.000 1.231 185 L HN 0.634 nan 8.230 nan 0.000 0.423 186 V N 0.546 120.457 119.914 -0.005 0.000 3.102 186 V HA 0.893 5.013 4.120 0.000 0.000 0.312 186 V C -0.053 175.994 176.094 -0.078 0.000 1.135 186 V CA -0.924 61.378 62.300 0.004 0.000 1.022 186 V CB 1.703 33.544 31.823 0.029 0.000 1.056 186 V HN 0.772 nan 8.190 nan 0.000 0.436 187 A N 0.846 123.550 122.820 -0.194 0.000 2.351 187 A HA 0.943 5.263 4.320 0.000 0.000 0.257 187 A C 0.630 178.096 177.584 -0.198 0.000 1.087 187 A CA 0.393 52.269 52.037 -0.267 0.000 0.798 187 A CB 0.232 18.833 19.000 -0.664 0.000 1.033 187 A HN 2.698 nan 8.150 nan 0.000 0.488 188 G N 0.312 109.038 108.800 -0.123 0.000 2.340 188 G HA2 0.404 4.364 3.960 0.000 0.000 0.300 188 G HA3 0.404 4.364 3.960 0.000 0.000 0.300 188 G C -1.256 173.615 174.900 -0.048 0.000 1.488 188 G CA -0.735 44.317 45.100 -0.081 0.000 0.878 188 G HN 0.791 nan 8.290 nan 0.000 0.618 189 K N -0.105 120.274 120.400 -0.036 0.000 2.138 189 K HA 0.622 4.942 4.320 0.000 0.000 0.263 189 K C 0.329 176.912 176.600 -0.027 0.000 0.965 189 K CA 0.381 56.652 56.287 -0.026 0.000 0.868 189 K CB 1.301 33.789 32.500 -0.021 0.000 1.083 189 K HN 2.305 nan 8.250 nan 0.000 0.443 190 G N 3.402 112.187 108.800 -0.025 0.000 3.292 190 G HA2 -0.181 3.780 3.960 0.000 0.000 0.636 190 G HA3 -0.181 3.780 3.960 0.000 0.000 0.636 190 G C -0.967 173.920 174.900 -0.023 0.000 1.069 190 G CA -0.716 44.369 45.100 -0.026 0.000 0.890 190 G HN 0.579 nan 8.290 nan 0.000 0.427 191 Q N 0.956 120.745 119.800 -0.019 0.000 2.286 191 Q HA 0.454 4.794 4.340 0.000 0.000 0.290 191 Q C 0.754 176.760 176.000 0.011 0.000 1.049 191 Q CA 1.118 56.921 55.803 -0.000 0.000 0.923 191 Q CB 0.562 29.301 28.738 0.001 0.000 1.183 191 Q HN 0.914 nan 8.270 nan 0.000 0.383 192 K N 0.358 120.773 120.400 0.025 0.000 2.642 192 K HA 0.646 4.966 4.320 0.000 0.000 0.290 192 K C -1.495 175.140 176.600 0.059 0.000 1.006 192 K CA -1.131 55.162 56.287 0.010 0.000 0.869 192 K CB 1.281 33.750 32.500 -0.051 0.000 1.499 192 K HN 0.816 nan 8.250 nan 0.000 0.403 193 H N -1.412 117.661 119.070 0.005 0.000 3.037 193 H HA 0.802 5.358 4.556 0.000 0.000 0.355 193 H C -1.334 174.054 175.328 0.100 0.000 1.263 193 H CA -0.787 55.256 56.048 -0.009 0.000 1.129 193 H CB 2.449 32.214 29.762 0.004 0.000 1.861 193 H HN 0.870 nan 8.280 nan 0.000 0.546 197 G N 3.323 112.128 108.800 0.009 0.000 2.556 197 G HA2 -0.100 3.860 3.960 0.000 0.000 0.283 197 G HA3 -0.100 3.860 3.960 0.000 0.000 0.283 197 G C 0.799 175.732 174.900 0.054 0.000 1.177 197 G CA 0.498 45.620 45.100 0.037 0.000 0.978 197 G HN 1.841 nan 8.290 nan 0.000 0.554 198 A N -0.310 122.539 122.820 0.048 0.000 2.208 198 A HA 0.587 4.907 4.320 0.000 0.000 0.209 198 A C 1.427 179.053 177.584 0.070 0.000 1.161 198 A CA 1.779 53.847 52.037 0.052 0.000 0.782 198 A CB -0.170 18.852 19.000 0.037 0.000 0.816 198 A HN 1.389 nan 8.150 nan 0.000 0.477 199 S N -0.501 115.245 115.700 0.076 0.000 2.525 199 S HA 0.317 4.787 4.470 0.000 0.000 0.278 199 S C -0.838 173.885 174.600 0.205 0.000 1.234 199 S CA -0.465 57.797 58.200 0.102 0.000 1.058 199 S CB 0.555 63.785 63.200 0.050 0.000 0.983 199 S HN 0.472 nan 8.310 nan 0.000 0.495 200 W N 4.946 126.252 121.300 0.011 0.000 2.387 200 W HA 0.473 5.134 4.660 0.000 0.000 0.310 200 W C -1.270 175.280 176.519 0.051 0.000 1.181 200 W CA -1.029 56.339 57.345 0.039 0.000 1.333 200 W CB 0.133 29.600 29.460 0.011 0.000 1.286 200 W HN 0.302 nan 8.180 nan 0.000 0.455 201 V N 8.310 128.209 119.914 -0.025 0.000 2.350 201 V HA 0.341 4.461 4.120 0.000 0.000 0.276 201 V C -0.182 175.750 176.094 -0.270 0.000 1.028 201 V CA -0.941 61.289 62.300 -0.116 0.000 0.860 201 V CB 0.849 32.688 31.823 0.028 0.000 0.990 201 V HN 0.227 nan 8.190 nan 0.000 0.453 202 V N 5.667 125.351 119.914 -0.383 0.000 2.495 202 V HA 0.464 4.585 4.120 0.000 0.000 0.298 202 V C -0.158 175.836 176.094 -0.166 0.000 1.031 202 V CA -0.659 61.422 62.300 -0.364 0.000 0.871 202 V CB 2.186 33.620 31.823 -0.649 0.000 0.988 202 V HN 0.578 nan 8.190 nan 0.000 0.432 203 V N 7.488 127.347 119.914 -0.093 0.000 2.311 203 V HA 0.301 4.421 4.120 0.000 0.000 0.275 203 V C -1.258 174.813 176.094 -0.039 0.000 1.022 203 V CA -1.130 61.135 62.300 -0.057 0.000 0.830 203 V CB 1.769 33.566 31.823 -0.043 0.000 1.012 203 V HN 0.800 nan 8.190 nan 0.000 0.452 204 P HA 0.163 nan 4.420 nan 0.000 0.236 204 P C 0.646 177.965 177.300 0.031 0.000 1.177 204 P CA 1.069 64.180 63.100 0.018 0.000 0.773 204 P CB 0.695 32.426 31.700 0.052 0.000 0.878 205 G N 0.142 108.945 108.800 0.005 0.000 2.515 205 G HA2 -0.081 3.879 3.960 0.000 0.000 0.686 205 G HA3 -0.081 3.879 3.960 0.000 0.000 0.686 205 G C -2.015 172.885 174.900 0.000 0.000 1.274 205 G CA -0.636 44.466 45.100 0.002 0.000 0.874 205 G HN 0.191 nan 8.290 nan 0.000 0.631 206 D N 0.226 120.623 120.400 -0.005 0.000 2.349 206 D HA 0.417 5.058 4.640 0.000 0.000 0.232 206 D C 1.356 177.653 176.300 -0.004 0.000 1.071 206 D CA -0.707 53.286 54.000 -0.011 0.000 0.832 206 D CB 1.667 42.459 40.800 -0.013 0.000 1.086 206 D HN 0.299 nan 8.370 nan 0.000 0.504 207 L N 4.090 125.299 121.223 -0.023 0.000 2.201 207 L HA -0.126 4.214 4.340 0.000 0.000 0.212 207 L C 2.230 179.092 176.870 -0.013 0.000 1.105 207 L CA 1.627 56.450 54.840 -0.027 0.000 0.775 207 L CB -0.524 41.462 42.059 -0.121 0.000 0.913 207 L HN 0.502 nan 8.230 nan 0.000 0.440 208 S N -1.956 113.735 115.700 -0.016 0.000 2.507 208 S HA -0.053 4.418 4.470 0.000 0.000 0.235 208 S C 1.380 175.978 174.600 -0.004 0.000 0.988 208 S CA 0.715 58.907 58.200 -0.012 0.000 0.944 208 S CB -0.331 62.859 63.200 -0.016 0.000 0.762 208 S HN 0.479 nan 8.310 nan 0.000 0.526 209 E N 0.480 120.680 120.200 0.000 0.000 2.501 209 E HA 0.275 4.625 4.350 0.000 0.000 0.200 209 E C 1.250 177.859 176.600 0.016 0.000 1.016 209 E CA 0.366 56.768 56.400 0.003 0.000 0.921 209 E CB 0.244 29.942 29.700 -0.003 0.000 1.034 209 E HN 0.623 nan 8.360 nan 0.000 0.468 210 G N 1.905 110.724 108.800 0.031 0.000 2.184 210 G HA2 -0.322 3.638 3.960 0.000 0.000 0.264 210 G HA3 -0.322 3.638 3.960 0.000 0.000 0.264 210 G C 0.147 175.113 174.900 0.111 0.000 0.975 210 G CA 0.524 45.665 45.100 0.069 0.000 0.642 210 G HN 0.348 nan 8.290 nan 0.000 0.536 211 E N -0.428 119.811 120.200 0.066 0.000 2.343 211 E HA 0.621 4.971 4.350 0.000 0.000 0.269 211 E C -0.037 176.656 176.600 0.155 0.000 1.047 211 E CA -0.221 56.202 56.400 0.038 0.000 0.874 211 E CB 0.721 30.416 29.700 -0.008 0.000 1.033 211 E HN 0.769 nan 8.360 nan 0.000 0.409 212 Y N -2.053 118.302 120.300 0.091 0.000 2.677 212 Y HA 0.618 5.168 4.550 0.000 0.000 0.334 212 Y C -1.324 174.654 175.900 0.130 0.000 1.196 212 Y CA -1.109 57.083 58.100 0.153 0.000 1.059 212 Y CB 1.045 39.702 38.460 0.329 0.000 1.315 212 Y HN 0.316 nan 8.280 nan 0.000 0.455 213 S N 1.484 117.384 115.700 0.335 0.000 2.569 213 S HA 0.655 5.126 4.470 0.000 0.000 0.280 213 S C -2.006 172.782 174.600 0.314 0.000 1.111 213 S CA -0.702 57.621 58.200 0.206 0.000 0.887 213 S CB 2.042 65.313 63.200 0.118 0.000 1.095 213 S HN 0.832 nan 8.310 nan 0.000 0.476 214 L N 3.226 124.597 121.223 0.248 0.000 2.318 214 L HA 0.534 4.874 4.340 0.000 0.000 0.277 214 L C -1.132 175.875 176.870 0.229 0.000 1.008 214 L CA -0.412 54.566 54.840 0.229 0.000 0.846 214 L CB 0.263 42.436 42.059 0.190 0.000 1.220 214 L HN 0.594 nan 8.230 nan 0.000 0.423 215 L N 3.419 124.786 121.223 0.240 0.000 2.397 215 L HA 0.348 4.689 4.340 0.000 0.000 0.271 215 L C -0.114 176.941 176.870 0.310 0.000 1.148 215 L CA -0.317 54.704 54.840 0.302 0.000 0.825 215 L CB 0.851 43.081 42.059 0.285 0.000 1.117 215 L HN 0.572 nan 8.230 nan 0.000 0.456 216 D N 2.774 123.335 120.400 0.269 0.000 2.472 216 D HA 0.119 4.759 4.640 0.000 0.000 0.234 216 D C 0.516 176.769 176.300 -0.078 0.000 1.088 216 D CA -0.518 53.527 54.000 0.076 0.000 0.882 216 D CB 1.539 42.399 40.800 0.100 0.000 1.037 216 D HN 0.351 nan 8.370 nan 0.000 0.520 217 L N 4.638 125.811 121.223 -0.084 0.000 2.191 217 L HA 0.005 4.345 4.340 0.000 0.000 0.212 217 L C 2.239 178.985 176.870 -0.206 0.000 1.103 217 L CA 1.420 56.209 54.840 -0.086 0.000 0.769 217 L CB -0.333 41.691 42.059 -0.058 0.000 0.908 217 L HN 0.388 nan 8.230 nan 0.000 0.438 218 R N -0.980 119.394 120.500 -0.210 0.000 2.057 218 R HA -0.058 4.282 4.340 0.000 0.000 0.229 218 R C 2.019 178.194 176.300 -0.208 0.000 1.136 218 R CA 1.279 57.277 56.100 -0.170 0.000 0.952 218 R CB -0.277 29.933 30.300 -0.149 0.000 0.848 218 R HN 0.399 nan 8.270 nan 0.000 0.430 219 A N 0.355 123.043 122.820 -0.220 0.000 2.123 219 A HA 0.059 4.379 4.320 0.000 0.000 0.214 219 A C 0.456 177.793 177.584 -0.413 0.000 1.152 219 A CA 0.402 52.305 52.037 -0.224 0.000 0.728 219 A CB -0.037 18.890 19.000 -0.122 0.000 0.814 219 A HN 0.484 nan 8.150 nan 0.000 0.464 220 R N -1.231 118.838 120.500 -0.718 0.000 3.332 220 R HA -0.139 4.202 4.340 0.000 0.000 0.263 220 R C -0.884 174.785 176.300 -1.052 0.000 1.053 220 R CA 1.171 56.302 56.100 -1.615 0.000 0.705 220 R CB -1.851 27.595 30.300 -1.424 0.000 1.166 220 R HN 0.580 nan 8.270 nan 0.000 0.427 221 K N 0.226 120.352 120.400 -0.457 0.000 2.433 221 K HA 0.675 4.995 4.320 0.000 0.000 0.252 221 K C -0.679 175.994 176.600 0.122 0.000 1.015 221 K CA -1.089 55.133 56.287 -0.109 0.000 0.860 221 K CB 1.630 34.122 32.500 -0.014 0.000 1.359 221 K HN 0.043 nan 8.250 nan 0.000 0.452 222 L N -2.052 119.264 121.223 0.155 0.000 2.371 222 L HA 0.607 4.948 4.340 0.000 0.000 0.262 222 L C -0.775 176.189 176.870 0.157 0.000 1.006 222 L CA -0.581 54.376 54.840 0.194 0.000 0.818 222 L CB 1.842 44.014 42.059 0.188 0.000 1.354 222 L HN 0.638 nan 8.230 nan 0.000 0.415 223 E N 0.810 121.090 120.200 0.135 0.000 2.145 223 E HA 0.520 4.870 4.350 0.000 0.000 0.270 223 E C -0.845 175.785 176.600 0.050 0.000 0.906 223 E CA -0.574 55.879 56.400 0.089 0.000 0.761 223 E CB 1.316 31.067 29.700 0.085 0.000 1.116 223 E HN 0.907 nan 8.360 nan 0.000 0.408 224 T N 0.974 115.524 114.554 -0.006 0.000 2.918 224 T HA 0.806 5.157 4.350 0.000 0.000 0.283 224 T C 0.395 174.939 174.700 -0.261 0.000 1.001 224 T CA -0.271 61.759 62.100 -0.116 0.000 1.041 224 T CB 1.676 70.498 68.868 -0.078 0.000 1.028 224 T HN 0.504 nan 8.240 nan 0.000 0.511 225 G N 0.635 109.078 108.800 -0.595 0.000 2.608 225 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 225 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 225 G C -1.953 172.470 174.900 -0.794 0.000 1.425 225 G CA -0.830 43.808 45.100 -0.771 0.000 0.787 225 G HN 0.884 nan 8.290 nan 0.000 0.484 226 N N -0.664 117.875 118.700 -0.268 0.000 2.308 226 N HA 0.283 5.024 4.740 0.000 0.000 0.283 226 N C 0.936 176.588 175.510 0.236 0.000 1.105 226 N CA -0.080 52.976 53.050 0.011 0.000 0.840 226 N CB 2.451 40.929 38.487 -0.015 0.000 1.633 226 N HN 0.741 nan 8.380 nan 0.000 0.476 227 V N 0.580 120.664 119.914 0.283 0.000 3.306 227 V HA 0.304 4.424 4.120 0.000 0.000 0.264 227 V C 1.124 177.283 176.094 0.109 0.000 1.149 227 V CA 0.514 62.939 62.300 0.209 0.000 1.143 227 V CB -0.431 31.497 31.823 0.175 0.000 0.767 227 V HN 0.434 nan 8.190 nan 0.000 0.476 228 R N 0.000 120.550 120.500 0.084 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.129 56.100 0.048 0.000 0.921 228 R CB 0.000 30.320 30.300 0.034 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535