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 2j4l_1_G DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADXXFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE IYAXVKLIPH LTTQDLRKIL XXXXXXXXXX XELLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.187 176.300 -0.189 0.000 1.140 1 M CA 0.000 55.095 55.300 -0.341 0.000 0.988 1 M CB 0.000 32.425 32.600 -0.292 0.000 1.302 2 N N 1.308 119.999 118.700 -0.015 0.000 2.438 2 N HA 0.771 5.518 4.740 0.012 0.000 0.282 2 N C -1.511 174.077 175.510 0.131 0.000 1.037 2 N CA -0.269 52.876 53.050 0.158 0.000 0.942 2 N CB 1.477 40.093 38.487 0.216 0.000 1.136 2 N HN 0.517 nan 8.380 nan 0.000 0.481 3 I N 1.870 122.575 120.570 0.226 0.000 2.722 3 I HA 0.435 4.612 4.170 0.012 0.000 0.295 3 I C -1.558 174.642 176.117 0.138 0.000 1.161 3 I CA -0.773 60.639 61.300 0.186 0.000 1.032 3 I CB 1.385 39.576 38.000 0.319 0.000 1.244 3 I HN 0.235 nan 8.210 nan 0.000 0.421 4 I N 7.637 128.233 120.570 0.043 0.000 2.354 4 I HA 0.371 4.548 4.170 0.012 0.000 0.292 4 I C -0.519 175.596 176.117 -0.004 0.000 0.989 4 I CA -0.634 60.664 61.300 -0.004 0.000 1.188 4 I CB 1.581 39.518 38.000 -0.104 0.000 1.342 4 I HN 0.496 nan 8.210 nan 0.000 0.457 5 L N 6.712 127.937 121.223 0.003 0.000 2.294 5 L HA 0.359 4.706 4.340 0.012 0.000 0.283 5 L C -0.075 176.766 176.870 -0.049 0.000 1.015 5 L CA -0.635 54.192 54.840 -0.022 0.000 0.831 5 L CB 0.810 42.860 42.059 -0.016 0.000 1.217 5 L HN 0.440 nan 8.230 nan 0.000 0.420 6 K N 6.455 126.817 120.400 -0.062 0.000 2.268 6 K HA 0.324 4.652 4.320 0.012 0.000 0.276 6 K C -0.653 175.910 176.600 -0.062 0.000 1.080 6 K CA -0.594 55.653 56.287 -0.067 0.000 0.910 6 K CB 0.563 33.020 32.500 -0.070 0.000 1.163 6 K HN 0.481 nan 8.250 nan 0.000 0.465 7 I N 2.812 123.342 120.570 -0.067 0.000 2.325 7 I HA 0.059 4.236 4.170 0.012 0.000 0.291 7 I C 1.060 177.182 176.117 0.008 0.000 1.019 7 I CA -0.358 60.866 61.300 -0.126 0.000 1.302 7 I CB 0.839 38.684 38.000 -0.259 0.000 1.401 7 I HN 0.494 nan 8.210 nan 0.000 0.485 8 S N 4.296 120.035 115.700 0.065 0.000 2.566 8 S HA 0.119 4.596 4.470 0.012 0.000 0.280 8 S C 1.562 176.282 174.600 0.200 0.000 1.343 8 S CA 0.327 58.621 58.200 0.157 0.000 1.036 8 S CB 0.920 64.286 63.200 0.276 0.000 0.866 8 S HN 0.865 nan 8.310 nan 0.000 0.526 9 G N 3.198 112.126 108.800 0.214 0.000 2.432 9 G HA2 -0.156 3.812 3.960 0.012 0.000 0.219 9 G HA3 -0.156 3.812 3.960 0.012 0.000 0.219 9 G C 1.300 176.364 174.900 0.274 0.000 1.135 9 G CA 0.604 45.875 45.100 0.284 0.000 0.767 9 G HN 0.820 nan 8.290 nan 0.000 0.550 10 K N -0.435 120.094 120.400 0.215 0.000 2.209 10 K HA -0.041 4.287 4.320 0.012 0.000 0.204 10 K C 1.991 178.617 176.600 0.044 0.000 1.048 10 K CA 0.765 57.159 56.287 0.179 0.000 0.940 10 K CB -0.294 32.356 32.500 0.250 0.000 0.729 10 K HN 0.345 nan 8.250 nan 0.000 0.451 11 F N 0.565 120.294 119.950 -0.367 0.000 2.307 11 F HA -0.163 4.365 4.527 0.001 0.000 0.301 11 F C 0.944 176.264 175.800 -0.801 0.000 1.076 11 F CA 1.299 58.718 58.000 -0.970 0.000 1.383 11 F CB 0.040 38.241 39.000 -1.331 0.000 1.055 11 F HN -0.092 nan 8.300 nan 0.000 0.526 12 F N -0.664 119.267 119.950 -0.032 0.000 2.664 12 F HA 0.136 4.675 4.527 0.019 0.000 0.303 12 F C 1.339 177.104 175.800 -0.058 0.000 1.092 12 F CA -0.205 57.762 58.000 -0.055 0.000 1.305 12 F CB -0.042 38.986 39.000 0.047 0.000 1.054 12 F HN -0.102 nan 8.300 nan 0.000 0.565 13 D N -0.163 120.264 120.400 0.044 0.000 2.423 13 D HA -0.017 4.631 4.640 0.012 0.000 0.208 13 D C 1.709 177.998 176.300 -0.018 0.000 1.068 13 D CA 0.357 54.383 54.000 0.044 0.000 0.860 13 D CB -0.031 40.810 40.800 0.068 0.000 0.992 13 D HN 0.324 nan 8.370 nan 0.000 0.504 14 E N 0.933 121.075 120.200 -0.096 0.000 2.153 14 E HA -0.132 4.226 4.350 0.012 0.000 0.194 14 E C -0.495 176.050 176.600 -0.091 0.000 0.988 14 E CA 0.633 56.971 56.400 -0.103 0.000 0.811 14 E CB -0.070 29.520 29.700 -0.183 0.000 0.746 14 E HN 0.149 nan 8.360 nan 0.000 0.466 15 D N 1.180 121.516 120.400 -0.105 0.000 2.904 15 D HA -0.172 4.476 4.640 0.012 0.000 0.231 15 D C -0.686 175.572 176.300 -0.070 0.000 1.185 15 D CA 0.567 54.527 54.000 -0.067 0.000 0.783 15 D CB -0.858 39.930 40.800 -0.021 0.000 0.961 15 D HN 0.136 nan 8.370 nan 0.000 0.409 16 N N 0.036 118.671 118.700 -0.107 0.000 2.321 16 N HA 0.395 5.143 4.740 0.012 0.000 0.290 16 N C 0.167 175.622 175.510 -0.092 0.000 1.212 16 N CA -0.796 52.202 53.050 -0.087 0.000 0.767 16 N CB 2.230 40.656 38.487 -0.103 0.000 1.494 16 N HN 0.026 nan 8.380 nan 0.000 0.479 17 V N 1.472 121.353 119.914 -0.055 0.000 3.129 17 V HA 0.020 4.147 4.120 0.012 0.000 0.259 17 V C 1.141 177.211 176.094 -0.040 0.000 1.116 17 V CA 1.175 63.453 62.300 -0.037 0.000 1.127 17 V CB -0.327 31.489 31.823 -0.011 0.000 0.742 17 V HN 0.604 nan 8.190 nan 0.000 0.474 18 D N 0.161 120.530 120.400 -0.051 0.000 2.269 18 D HA -0.097 4.550 4.640 0.012 0.000 0.208 18 D C 1.793 178.062 176.300 -0.051 0.000 0.963 18 D CA 0.545 54.525 54.000 -0.034 0.000 0.864 18 D CB -0.018 40.769 40.800 -0.023 0.000 0.936 18 D HN 0.444 nan 8.370 nan 0.000 0.505 19 N N 0.826 119.426 118.700 -0.167 0.000 2.013 19 N HA -0.119 4.628 4.740 0.012 0.000 0.195 19 N C 2.146 177.659 175.510 0.004 0.000 1.051 19 N CA 0.637 53.495 53.050 -0.320 0.000 0.851 19 N CB -0.661 37.219 38.487 -1.011 0.000 1.044 19 N HN 0.229 nan 8.380 nan 0.000 0.422 20 L N 0.933 122.152 121.223 -0.007 0.000 2.079 20 L HA -0.161 4.186 4.340 0.012 0.000 0.210 20 L C 2.118 179.060 176.870 0.120 0.000 1.081 20 L CA 0.636 55.563 54.840 0.145 0.000 0.752 20 L CB -0.345 41.790 42.059 0.127 0.000 0.896 20 L HN 0.179 nan 8.230 nan 0.000 0.433 21 I N -0.859 119.753 120.570 0.070 0.000 2.179 21 I HA -0.248 3.930 4.170 0.012 0.000 0.242 21 I C 2.607 178.764 176.117 0.067 0.000 1.088 21 I CA 1.443 62.779 61.300 0.060 0.000 1.357 21 I CB -1.166 36.855 38.000 0.036 0.000 1.051 21 I HN 0.125 nan 8.210 nan 0.000 0.409 22 V N 0.891 120.851 119.914 0.077 0.000 2.453 22 V HA -0.202 3.925 4.120 0.012 0.000 0.247 22 V C 2.439 178.581 176.094 0.080 0.000 1.048 22 V CA 1.292 63.637 62.300 0.075 0.000 1.049 22 V CB -0.207 31.666 31.823 0.084 0.000 0.672 22 V HN 0.323 nan 8.190 nan 0.000 0.457 23 L N 1.080 122.376 121.223 0.123 0.000 1.976 23 L HA -0.148 4.199 4.340 0.012 0.000 0.209 23 L C 2.613 179.517 176.870 0.056 0.000 1.071 23 L CA 2.735 57.618 54.840 0.072 0.000 0.746 23 L CB -1.230 40.887 42.059 0.096 0.000 0.890 23 L HN 0.362 nan 8.230 nan 0.000 0.432 24 R N -1.066 119.483 120.500 0.081 0.000 2.139 24 R HA -0.189 4.159 4.340 0.012 0.000 0.243 24 R C 1.866 178.196 176.300 0.050 0.000 1.145 24 R CA 1.574 57.717 56.100 0.070 0.000 0.976 24 R CB -0.048 30.301 30.300 0.081 0.000 0.866 24 R HN 0.545 nan 8.270 nan 0.000 0.449 25 Q N -0.648 119.178 119.800 0.044 0.000 2.425 25 Q HA -0.001 4.346 4.340 0.012 0.000 0.204 25 Q C 1.833 177.842 176.000 0.015 0.000 0.933 25 Q CA 1.152 56.973 55.803 0.030 0.000 0.939 25 Q CB 0.836 29.591 28.738 0.029 0.000 1.044 25 Q HN 0.443 nan 8.270 nan 0.000 0.513 26 S N -0.339 115.367 115.700 0.011 0.000 2.427 26 S HA 0.014 4.491 4.470 0.012 0.000 0.224 26 S C 1.902 176.490 174.600 -0.020 0.000 1.047 26 S CA -0.014 58.178 58.200 -0.014 0.000 0.953 26 S CB -0.053 63.134 63.200 -0.021 0.000 0.824 26 S HN 0.086 nan 8.310 nan 0.000 0.502 27 I N 2.879 123.450 120.570 0.003 0.000 2.163 27 I HA -0.158 4.019 4.170 0.012 0.000 0.243 27 I C 2.422 178.551 176.117 0.021 0.000 1.085 27 I CA 1.569 62.880 61.300 0.019 0.000 1.347 27 I CB -1.230 36.797 38.000 0.044 0.000 1.044 27 I HN 0.380 nan 8.210 nan 0.000 0.408 28 K N 0.419 120.833 120.400 0.024 0.000 2.147 28 K HA -0.170 4.157 4.320 0.012 0.000 0.205 28 K C 2.021 178.627 176.600 0.010 0.000 1.049 28 K CA 1.131 57.433 56.287 0.025 0.000 0.936 28 K CB -0.096 32.421 32.500 0.028 0.000 0.722 28 K HN 0.408 nan 8.250 nan 0.000 0.446 29 E N 0.822 121.016 120.200 -0.010 0.000 2.047 29 E HA -0.153 4.204 4.350 0.012 0.000 0.191 29 E C 2.070 178.630 176.600 -0.067 0.000 0.987 29 E CA 0.881 57.262 56.400 -0.032 0.000 0.799 29 E CB -0.065 29.608 29.700 -0.044 0.000 0.752 29 E HN 0.195 nan 8.360 nan 0.000 0.449 30 L N 0.804 121.962 121.223 -0.107 0.000 1.989 30 L HA -0.260 4.088 4.340 0.012 0.000 0.211 30 L C 2.606 179.457 176.870 -0.032 0.000 1.071 30 L CA 1.274 55.983 54.840 -0.219 0.000 0.749 30 L CB -0.605 41.343 42.059 -0.186 0.000 0.890 30 L HN 0.142 nan 8.230 nan 0.000 0.431 31 A N -0.385 122.465 122.820 0.050 0.000 1.859 31 A HA -0.215 4.113 4.320 0.012 0.000 0.218 31 A C 1.178 178.827 177.584 0.109 0.000 1.209 31 A CA 1.648 53.748 52.037 0.106 0.000 0.639 31 A CB -0.877 18.166 19.000 0.071 0.000 0.835 31 A HN 0.404 nan 8.150 nan 0.000 0.450 36 R N 1.852 122.517 120.500 0.274 0.000 2.393 36 R HA 0.857 5.204 4.340 0.012 0.000 0.310 36 R C -1.387 175.151 176.300 0.397 0.000 0.968 36 R CA -0.928 55.314 56.100 0.237 0.000 0.867 36 R CB 2.220 32.620 30.300 0.166 0.000 1.124 36 R HN 0.412 nan 8.270 nan 0.000 0.450 37 V N 1.675 121.796 119.914 0.345 0.000 2.513 37 V HA 0.598 4.725 4.120 0.012 0.000 0.299 37 V C 0.366 176.756 176.094 0.494 0.000 1.035 37 V CA -0.818 61.706 62.300 0.373 0.000 0.889 37 V CB 1.977 33.933 31.823 0.222 0.000 0.988 37 V HN 0.935 nan 8.190 nan 0.000 0.440 38 G N 4.038 113.102 108.800 0.440 0.000 2.544 38 G HA2 0.749 4.717 3.960 0.012 0.000 0.313 38 G HA3 0.749 4.717 3.960 0.012 0.000 0.313 38 G C -1.046 173.977 174.900 0.205 0.000 1.316 38 G CA -0.479 44.894 45.100 0.454 0.000 0.944 38 G HN 0.586 nan 8.290 nan 0.000 0.489 39 I N 1.880 122.560 120.570 0.182 0.000 2.404 39 I HA 0.393 4.571 4.170 0.012 0.000 0.293 39 I C -0.493 175.630 176.117 0.010 0.000 0.992 39 I CA -1.062 60.280 61.300 0.070 0.000 1.149 39 I CB 2.314 40.355 38.000 0.068 0.000 1.315 39 I HN 0.050 nan 8.210 nan 0.000 0.446 40 V N 3.998 123.881 119.914 -0.051 0.000 2.487 40 V HA 0.451 4.578 4.120 0.012 0.000 0.298 40 V C 0.058 176.111 176.094 -0.067 0.000 1.028 40 V CA -0.559 61.673 62.300 -0.114 0.000 0.860 40 V CB 1.859 33.570 31.823 -0.186 0.000 0.991 40 V HN 0.853 nan 8.190 nan 0.000 0.427 41 T N 1.364 115.873 114.554 -0.075 0.000 2.797 41 T HA 0.731 5.088 4.350 0.012 0.000 0.279 41 T C 0.353 175.040 174.700 -0.022 0.000 0.991 41 T CA -0.281 61.827 62.100 0.014 0.000 0.979 41 T CB 1.591 70.418 68.868 -0.068 0.000 0.943 41 T HN 0.903 nan 8.240 nan 0.000 0.444 42 G N 0.850 109.700 108.800 0.084 0.000 2.599 42 G HA2 0.471 4.438 3.960 0.012 0.000 0.264 42 G HA3 0.471 4.438 3.960 0.012 0.000 0.264 42 G C 1.003 175.935 174.900 0.053 0.000 1.200 42 G CA -0.499 44.632 45.100 0.051 0.000 0.896 42 G HN 1.037 nan 8.290 nan 0.000 0.536 43 G N -0.920 107.902 108.800 0.036 0.000 2.464 43 G HA2 0.393 4.361 3.960 0.012 0.000 0.217 43 G HA3 0.393 4.361 3.960 0.012 0.000 0.217 43 G C 1.264 176.224 174.900 0.099 0.000 1.138 43 G CA 0.972 46.098 45.100 0.043 0.000 0.793 43 G HN 1.883 nan 8.290 nan 0.000 0.539 44 G N 0.003 108.880 108.800 0.129 0.000 2.598 44 G HA2 -0.230 3.737 3.960 0.012 0.000 0.269 44 G HA3 -0.230 3.737 3.960 0.012 0.000 0.269 44 G C 1.529 176.504 174.900 0.124 0.000 1.289 44 G CA 1.459 46.649 45.100 0.150 0.000 0.926 44 G HN 1.330 nan 8.290 nan 0.000 0.567 45 S N -1.613 114.160 115.700 0.122 0.000 2.399 45 S HA -0.128 4.349 4.470 0.012 0.000 0.231 45 S C 2.243 176.916 174.600 0.121 0.000 1.022 45 S CA 2.606 60.867 58.200 0.102 0.000 0.983 45 S CB -0.842 62.408 63.200 0.084 0.000 0.803 45 S HN 1.220 nan 8.310 nan 0.000 0.480 46 T N 2.810 117.452 114.554 0.147 0.000 2.720 46 T HA 0.006 4.364 4.350 0.012 0.000 0.268 46 T C 2.208 177.077 174.700 0.281 0.000 1.037 46 T CA 1.461 63.689 62.100 0.215 0.000 1.144 46 T CB -0.897 68.080 68.868 0.181 0.000 0.864 46 T HN 0.657 nan 8.240 nan 0.000 0.444 47 A N 2.008 124.937 122.820 0.182 0.000 1.828 47 A HA -0.126 4.202 4.320 0.012 0.000 0.215 47 A C 2.386 180.073 177.584 0.171 0.000 1.203 47 A CA 1.588 53.721 52.037 0.161 0.000 0.614 47 A CB -0.700 18.359 19.000 0.099 0.000 0.844 47 A HN 0.381 nan 8.150 nan 0.000 0.445 48 R N -0.919 119.655 120.500 0.123 0.000 2.119 48 R HA -0.218 4.129 4.340 0.012 0.000 0.246 48 R C 2.549 178.906 176.300 0.095 0.000 1.146 48 R CA 1.881 58.039 56.100 0.097 0.000 0.962 48 R CB -0.410 29.933 30.300 0.073 0.000 0.863 48 R HN 0.655 nan 8.270 nan 0.000 0.442 49 R N 0.113 120.668 120.500 0.092 0.000 2.115 49 R HA -0.235 4.112 4.340 0.012 0.000 0.239 49 R C 1.933 178.230 176.300 -0.006 0.000 1.133 49 R CA 2.079 58.189 56.100 0.016 0.000 0.935 49 R CB -0.505 29.778 30.300 -0.027 0.000 0.853 49 R HN 0.250 nan 8.270 nan 0.000 0.433 50 Y N 0.518 120.845 120.300 0.045 0.000 2.293 50 Y HA -0.101 4.455 4.550 0.011 0.000 0.291 50 Y C 2.170 178.102 175.900 0.053 0.000 1.137 50 Y CA 1.428 59.557 58.100 0.048 0.000 1.202 50 Y CB -0.064 38.432 38.460 0.061 0.000 0.990 50 Y HN 0.105 nan 8.280 nan 0.000 0.537 51 I N -0.078 120.614 120.570 0.204 0.000 2.252 51 I HA -0.304 3.873 4.170 0.012 0.000 0.245 51 I C 2.490 178.665 176.117 0.095 0.000 1.102 51 I CA 1.482 62.866 61.300 0.139 0.000 1.385 51 I CB -0.412 37.653 38.000 0.109 0.000 1.064 51 I HN 0.111 nan 8.210 nan 0.000 0.414 52 K N 1.236 121.679 120.400 0.070 0.000 2.002 52 K HA -0.238 4.090 4.320 0.012 0.000 0.209 52 K C 2.278 178.897 176.600 0.032 0.000 1.048 52 K CA 1.581 57.892 56.287 0.041 0.000 0.930 52 K CB -0.202 32.311 32.500 0.022 0.000 0.714 52 K HN 0.079 nan 8.250 nan 0.000 0.438 53 L N 1.216 122.449 121.223 0.017 0.000 2.013 53 L HA -0.168 4.179 4.340 0.012 0.000 0.212 53 L C 2.241 179.134 176.870 0.040 0.000 1.073 53 L CA 2.251 57.092 54.840 0.002 0.000 0.753 53 L CB -0.950 41.075 42.059 -0.057 0.000 0.890 53 L HN 0.311 nan 8.230 nan 0.000 0.432 54 A N -0.512 122.357 122.820 0.081 0.000 1.855 54 A HA -0.238 4.089 4.320 0.012 0.000 0.215 54 A C 2.536 180.162 177.584 0.071 0.000 1.191 54 A CA 1.682 53.773 52.037 0.090 0.000 0.613 54 A CB -0.727 18.351 19.000 0.130 0.000 0.829 54 A HN 0.492 nan 8.150 nan 0.000 0.442 55 R N -0.125 120.418 120.500 0.071 0.000 2.117 55 R HA -0.220 4.128 4.340 0.012 0.000 0.243 55 R C 2.022 178.348 176.300 0.043 0.000 1.143 55 R CA 1.938 58.073 56.100 0.059 0.000 0.968 55 R CB -0.325 30.007 30.300 0.054 0.000 0.863 55 R HN 0.693 nan 8.270 nan 0.000 0.444 56 E N 0.447 120.669 120.200 0.036 0.000 2.209 56 E HA -0.175 4.182 4.350 0.012 0.000 0.196 56 E C 1.584 178.198 176.600 0.022 0.000 0.993 56 E CA 1.506 57.920 56.400 0.024 0.000 0.819 56 E CB -0.062 29.647 29.700 0.015 0.000 0.745 56 E HN 0.698 nan 8.360 nan 0.000 0.477 57 I N -5.201 115.386 120.570 0.028 0.000 3.976 57 I HA 0.443 4.620 4.170 0.012 0.000 0.337 57 I C 0.974 177.107 176.117 0.027 0.000 1.359 57 I CA 0.382 61.696 61.300 0.023 0.000 1.098 57 I CB 0.858 38.869 38.000 0.020 0.000 1.027 57 I HN 0.097 nan 8.210 nan 0.000 0.394 58 G N 2.146 110.968 108.800 0.036 0.000 2.131 58 G HA2 -0.148 3.820 3.960 0.012 0.000 0.201 58 G HA3 -0.148 3.820 3.960 0.012 0.000 0.201 58 G C -0.056 174.878 174.900 0.057 0.000 1.000 58 G CA -0.293 44.832 45.100 0.041 0.000 0.680 58 G HN 0.276 nan 8.290 nan 0.000 0.514 59 I N 1.948 122.559 120.570 0.069 0.000 2.556 59 I HA 0.348 4.525 4.170 0.012 0.000 0.284 59 I C 1.707 177.913 176.117 0.148 0.000 1.114 59 I CA 0.148 61.510 61.300 0.103 0.000 1.418 59 I CB 0.027 38.093 38.000 0.110 0.000 1.394 59 I HN 0.223 nan 8.210 nan 0.000 0.552 60 G N 4.405 113.338 108.800 0.223 0.000 2.647 60 G HA2 -0.075 3.892 3.960 0.012 0.000 0.234 60 G HA3 -0.075 3.892 3.960 0.012 0.000 0.234 60 G C 0.865 175.851 174.900 0.142 0.000 1.252 60 G CA -0.156 45.063 45.100 0.197 0.000 0.846 60 G HN 0.788 nan 8.290 nan 0.000 0.589 61 E N 0.887 121.125 120.200 0.063 0.000 2.153 61 E HA -0.072 4.285 4.350 0.012 0.000 0.194 61 E C 2.631 179.222 176.600 -0.015 0.000 0.988 61 E CA 1.700 58.118 56.400 0.030 0.000 0.811 61 E CB -0.262 29.444 29.700 0.011 0.000 0.746 61 E HN 0.521 nan 8.360 nan 0.000 0.466 62 A N -0.263 122.495 122.820 -0.104 0.000 1.865 62 A HA -0.204 4.124 4.320 0.012 0.000 0.217 62 A C 1.995 179.440 177.584 -0.232 0.000 1.191 62 A CA 1.758 53.647 52.037 -0.247 0.000 0.623 62 A CB -1.091 17.621 19.000 -0.480 0.000 0.826 62 A HN 0.421 nan 8.150 nan 0.000 0.444 63 Y N 0.321 120.648 120.300 0.045 0.000 2.242 63 Y HA -0.095 4.462 4.550 0.012 0.000 0.291 63 Y C 2.215 178.156 175.900 0.069 0.000 1.137 63 Y CA 1.047 59.184 58.100 0.062 0.000 1.181 63 Y CB -0.652 37.847 38.460 0.065 0.000 0.989 63 Y HN 0.170 nan 8.280 nan 0.000 0.527 64 L N -0.360 120.974 121.223 0.185 0.000 2.079 64 L HA -0.256 4.091 4.340 0.012 0.000 0.210 64 L C 1.874 178.803 176.870 0.098 0.000 1.081 64 L CA 1.478 56.401 54.840 0.137 0.000 0.752 64 L CB -0.566 41.553 42.059 0.102 0.000 0.896 64 L HN 0.201 nan 8.230 nan 0.000 0.433 65 D N -0.047 120.385 120.400 0.053 0.000 2.097 65 D HA -0.143 4.504 4.640 0.012 0.000 0.197 65 D C 2.257 178.567 176.300 0.018 0.000 0.984 65 D CA 0.893 54.903 54.000 0.017 0.000 0.826 65 D CB -0.106 40.682 40.800 -0.021 0.000 0.973 65 D HN 0.063 nan 8.370 nan 0.000 0.460 66 L N 0.788 122.036 121.223 0.042 0.000 2.013 66 L HA -0.141 4.207 4.340 0.012 0.000 0.212 66 L C 2.550 179.494 176.870 0.125 0.000 1.073 66 L CA 1.181 56.052 54.840 0.052 0.000 0.753 66 L CB -1.247 40.915 42.059 0.172 0.000 0.890 66 L HN 0.121 nan 8.230 nan 0.000 0.432 67 L N -1.032 120.307 121.223 0.193 0.000 2.081 67 L HA -0.202 4.145 4.340 0.012 0.000 0.212 67 L C 2.440 179.384 176.870 0.123 0.000 1.080 67 L CA 1.409 56.361 54.840 0.186 0.000 0.754 67 L CB -1.037 41.120 42.059 0.164 0.000 0.893 67 L HN 0.421 nan 8.230 nan 0.000 0.433 68 G N -0.116 108.735 108.800 0.086 0.000 2.408 68 G HA2 -0.175 3.793 3.960 0.012 0.000 0.217 68 G HA3 -0.175 3.793 3.960 0.012 0.000 0.217 68 G C 1.574 176.476 174.900 0.004 0.000 1.150 68 G CA 0.453 45.585 45.100 0.053 0.000 0.776 68 G HN 0.282 nan 8.290 nan 0.000 0.542 69 I N -0.964 119.575 120.570 -0.051 0.000 2.179 69 I HA -0.162 4.016 4.170 0.012 0.000 0.242 69 I C 2.599 178.615 176.117 -0.169 0.000 1.088 69 I CA 1.009 62.207 61.300 -0.171 0.000 1.357 69 I CB -0.284 37.540 38.000 -0.293 0.000 1.051 69 I HN 0.264 nan 8.210 nan 0.000 0.409 70 W N 0.830 122.106 121.300 -0.040 0.000 2.358 70 W HA -0.195 4.472 4.660 0.011 0.000 0.303 70 W C 2.801 179.270 176.519 -0.083 0.000 1.208 70 W CA 0.955 58.268 57.345 -0.053 0.000 1.274 70 W CB -0.233 29.184 29.460 -0.070 0.000 1.138 70 W HN 0.091 nan 8.180 nan 0.000 0.515 71 A N 0.268 123.171 122.820 0.138 0.000 1.908 71 A HA -0.275 4.052 4.320 0.012 0.000 0.218 71 A C 2.005 179.593 177.584 0.006 0.000 1.181 71 A CA 2.465 54.529 52.037 0.045 0.000 0.627 71 A CB -1.346 17.681 19.000 0.046 0.000 0.818 71 A HN 0.300 nan 8.150 nan 0.000 0.445 72 S N -0.386 115.300 115.700 -0.023 0.000 2.402 72 S HA -0.142 4.335 4.470 0.012 0.000 0.229 72 S C 1.960 176.476 174.600 -0.140 0.000 1.021 72 S CA 1.161 59.305 58.200 -0.093 0.000 0.974 72 S CB -0.378 62.754 63.200 -0.113 0.000 0.800 72 S HN 0.613 nan 8.310 nan 0.000 0.484 73 R N 0.161 120.615 120.500 -0.077 0.000 2.090 73 R HA 0.183 4.531 4.340 0.012 0.000 0.228 73 R C 2.298 178.588 176.300 -0.017 0.000 1.110 73 R CA 0.983 57.026 56.100 -0.095 0.000 0.973 73 R CB -0.570 29.756 30.300 0.045 0.000 0.869 73 R HN 0.377 nan 8.270 nan 0.000 0.440 74 L N 1.480 122.757 121.223 0.090 0.000 2.079 74 L HA -0.180 4.167 4.340 0.012 0.000 0.210 74 L C 1.089 177.903 176.870 -0.094 0.000 1.081 74 L CA 1.879 56.769 54.840 0.084 0.000 0.752 74 L CB -0.536 41.547 42.059 0.041 0.000 0.896 74 L HN 0.146 nan 8.230 nan 0.000 0.433 75 N N -1.022 117.525 118.700 -0.255 0.000 2.331 75 N HA -0.056 4.691 4.740 0.012 0.000 0.180 75 N C 1.814 176.996 175.510 -0.546 0.000 1.019 75 N CA 0.760 53.447 53.050 -0.604 0.000 0.881 75 N CB -0.126 37.808 38.487 -0.922 0.000 0.972 75 N HN 0.507 nan 8.380 nan 0.000 0.435 76 A N 0.543 123.136 122.820 -0.378 0.000 1.873 76 A HA -0.150 4.177 4.320 0.012 0.000 0.215 76 A C 1.625 178.964 177.584 -0.408 0.000 1.186 76 A CA 1.143 52.961 52.037 -0.366 0.000 0.616 76 A CB -0.845 17.906 19.000 -0.415 0.000 0.823 76 A HN 0.267 nan 8.150 nan 0.000 0.442 77 Y N -0.673 119.411 120.300 -0.360 0.000 2.145 77 Y HA -0.175 4.383 4.550 0.012 0.000 0.286 77 Y C 2.278 177.705 175.900 -0.789 0.000 1.145 77 Y CA 1.422 59.124 58.100 -0.662 0.000 1.148 77 Y CB -0.759 37.311 38.460 -0.650 0.000 0.981 77 Y HN 0.320 nan 8.280 nan 0.000 0.507 78 L N -0.422 120.627 121.223 -0.290 0.000 2.013 78 L HA -0.215 4.133 4.340 0.012 0.000 0.212 78 L C 2.210 179.066 176.870 -0.024 0.000 1.073 78 L CA 1.658 56.429 54.840 -0.114 0.000 0.753 78 L CB -1.030 40.992 42.059 -0.061 0.000 0.890 78 L HN 0.069 nan 8.230 nan 0.000 0.432 79 V N -0.495 119.392 119.914 -0.045 0.000 2.407 79 V HA -0.345 3.782 4.120 0.012 0.000 0.248 79 V C 2.566 178.689 176.094 0.049 0.000 1.055 79 V CA 2.167 64.511 62.300 0.074 0.000 1.049 79 V CB -0.632 31.246 31.823 0.091 0.000 0.662 79 V HN 0.633 nan 8.190 nan 0.000 0.455 80 M N -0.423 119.146 119.600 -0.051 0.000 2.067 80 M HA -0.181 4.307 4.480 0.012 0.000 0.260 80 M C 2.235 178.649 176.300 0.190 0.000 1.069 80 M CA 2.195 57.505 55.300 0.016 0.000 1.117 80 M CB -0.326 32.225 32.600 -0.082 0.000 1.334 80 M HN 0.309 nan 8.290 nan 0.000 0.407 81 F N 0.336 120.342 119.950 0.094 0.000 2.154 81 F HA -0.265 4.268 4.527 0.011 0.000 0.301 81 F C 2.702 178.541 175.800 0.064 0.000 1.087 81 F CA 0.980 59.025 58.000 0.074 0.000 1.274 81 F CB -0.619 38.425 39.000 0.073 0.000 1.009 81 F HN 0.418 nan 8.300 nan 0.000 0.485 82 S N 0.299 116.158 115.700 0.265 0.000 2.481 82 S HA -0.050 4.427 4.470 0.012 0.000 0.231 82 S C 1.233 175.917 174.600 0.140 0.000 0.996 82 S CA 0.570 58.877 58.200 0.178 0.000 0.942 82 S CB -0.579 62.720 63.200 0.164 0.000 0.768 82 S HN 0.436 nan 8.310 nan 0.000 0.520 83 L N 0.987 122.296 121.223 0.144 0.000 2.769 83 L HA 0.322 4.669 4.340 0.012 0.000 0.240 83 L C 0.817 177.754 176.870 0.112 0.000 1.163 83 L CA -0.395 54.513 54.840 0.113 0.000 0.962 83 L CB -0.420 41.702 42.059 0.106 0.000 1.258 83 L HN 0.284 nan 8.230 nan 0.000 0.513 84 Q N 1.848 121.728 119.800 0.133 0.000 3.089 84 Q HA -0.289 4.058 4.340 0.012 0.000 0.398 84 Q C 0.296 176.341 176.000 0.075 0.000 1.125 84 Q CA 1.341 57.212 55.803 0.112 0.000 1.180 84 Q CB 0.236 29.023 28.738 0.080 0.000 1.134 84 Q HN 0.388 nan 8.270 nan 0.000 0.478 85 D N 1.283 121.723 120.400 0.067 0.000 3.164 85 D HA -0.309 4.338 4.640 0.012 0.000 0.194 85 D C 0.991 177.326 176.300 0.057 0.000 1.437 85 D CA 1.803 55.833 54.000 0.050 0.000 2.125 85 D CB -1.009 39.813 40.800 0.037 0.000 1.321 85 D HN 0.660 nan 8.370 nan 0.000 0.465 86 L N 0.926 122.187 121.223 0.062 0.000 2.191 86 L HA -0.003 4.344 4.340 0.012 0.000 0.212 86 L C 1.243 178.156 176.870 0.072 0.000 1.103 86 L CA 1.608 56.484 54.840 0.060 0.000 0.769 86 L CB -0.104 41.992 42.059 0.063 0.000 0.908 86 L HN 0.240 nan 8.230 nan 0.000 0.438 87 A N -1.988 120.887 122.820 0.091 0.000 2.311 87 A HA 0.314 4.641 4.320 0.012 0.000 0.334 87 A C -1.369 176.300 177.584 0.141 0.000 1.139 87 A CA -0.458 51.650 52.037 0.118 0.000 0.830 87 A CB 0.413 19.485 19.000 0.120 0.000 1.234 87 A HN 0.127 nan 8.150 nan 0.000 0.483 88 Y N 2.372 122.705 120.300 0.055 0.000 2.393 88 Y HA 0.289 4.846 4.550 0.011 0.000 0.338 88 Y C 0.487 176.451 175.900 0.107 0.000 1.029 88 Y CA -0.980 57.151 58.100 0.052 0.000 1.239 88 Y CB 0.642 39.137 38.460 0.058 0.000 1.170 88 Y HN 0.522 nan 8.280 nan 0.000 0.515 89 M N 7.924 127.279 119.600 -0.409 0.000 3.698 89 M HA 0.020 4.507 4.480 0.012 0.000 0.183 89 M C -0.569 175.605 176.300 -0.211 0.000 1.633 89 M CA 0.910 56.083 55.300 -0.213 0.000 1.740 89 M CB -2.214 30.326 32.600 -0.100 0.000 1.191 89 M HN 0.663 nan 8.290 nan 0.000 0.535 90 H N -0.816 118.111 119.070 -0.239 0.000 3.085 90 H HA 0.365 4.929 4.556 0.012 0.000 0.356 90 H C -1.788 173.581 175.328 0.068 0.000 1.178 90 H CA -0.440 55.590 56.048 -0.029 0.000 1.214 90 H CB 2.044 31.794 29.762 -0.019 0.000 1.881 90 H HN -0.008 nan 8.280 nan 0.000 0.538 91 V N 6.997 126.522 119.914 -0.647 0.000 2.275 91 V HA 0.205 4.332 4.120 0.012 0.000 0.272 91 V C -2.024 173.810 176.094 -0.433 0.000 1.028 91 V CA -1.397 60.600 62.300 -0.505 0.000 0.810 91 V CB 0.885 32.227 31.823 -0.802 0.000 1.043 91 V HN 0.551 nan 8.190 nan 0.000 0.453 92 P HA 0.016 nan 4.420 nan 0.000 0.264 92 P C -0.192 177.217 177.300 0.181 0.000 1.183 92 P CA 0.272 63.480 63.100 0.180 0.000 0.763 92 P CB 0.792 32.722 31.700 0.385 0.000 0.807 93 Q N 0.499 120.378 119.800 0.132 0.000 2.198 93 Q HA 0.187 4.534 4.340 0.012 0.000 0.209 93 Q C 0.341 176.354 176.000 0.021 0.000 0.848 93 Q CA -0.068 55.792 55.803 0.096 0.000 0.974 93 Q CB 0.366 29.105 28.738 0.002 0.000 1.115 93 Q HN 0.616 nan 8.270 nan 0.000 0.494 94 S N -1.242 114.280 115.700 -0.297 0.000 2.565 94 S HA 0.255 4.732 4.470 0.012 0.000 0.269 94 S C 0.095 173.977 174.600 -1.197 0.000 1.153 94 S CA -0.818 56.887 58.200 -0.826 0.000 0.835 94 S CB 1.142 64.142 63.200 -0.333 0.000 1.122 94 S HN 0.088 nan 8.310 nan 0.000 0.462 95 L N 1.664 122.088 121.223 -1.332 0.000 2.042 95 L HA -0.005 4.342 4.340 0.012 0.000 0.210 95 L C 2.406 179.153 176.870 -0.205 0.000 1.076 95 L CA 2.143 56.582 54.840 -0.669 0.000 0.749 95 L CB -0.931 40.922 42.059 -0.344 0.000 0.893 95 L HN 0.920 nan 8.230 nan 0.000 0.432 96 E N -0.485 119.599 120.200 -0.193 0.000 2.070 96 E HA -0.291 4.067 4.350 0.012 0.000 0.197 96 E C 2.092 178.683 176.600 -0.016 0.000 1.004 96 E CA 1.801 58.157 56.400 -0.074 0.000 0.805 96 E CB -0.260 29.395 29.700 -0.074 0.000 0.744 96 E HN 0.642 nan 8.360 nan 0.000 0.451 97 E N 0.027 120.216 120.200 -0.018 0.000 2.110 97 E HA -0.186 4.171 4.350 0.012 0.000 0.193 97 E C 1.854 178.543 176.600 0.149 0.000 0.988 97 E CA 0.734 57.183 56.400 0.082 0.000 0.804 97 E CB -0.180 29.603 29.700 0.138 0.000 0.745 97 E HN 0.192 nan 8.360 nan 0.000 0.458 98 F N 1.492 121.464 119.950 0.037 0.000 2.102 98 F HA -0.203 4.331 4.527 0.011 0.000 0.298 98 F C 1.976 177.863 175.800 0.146 0.000 1.105 98 F CA 1.347 59.431 58.000 0.139 0.000 1.239 98 F CB -0.133 38.953 39.000 0.143 0.000 0.991 98 F HN -0.085 nan 8.300 nan 0.000 0.474 99 I N 0.117 120.763 120.570 0.127 0.000 2.194 99 I HA -0.363 3.814 4.170 0.012 0.000 0.246 99 I C 2.558 178.647 176.117 -0.047 0.000 1.093 99 I CA 1.810 63.142 61.300 0.052 0.000 1.355 99 I CB -0.699 37.339 38.000 0.064 0.000 1.046 99 I HN 0.355 nan 8.210 nan 0.000 0.413 100 Q N 0.808 120.574 119.800 -0.058 0.000 1.990 100 Q HA -0.229 4.118 4.340 0.012 0.000 0.200 100 Q C 1.781 177.627 176.000 -0.255 0.000 0.980 100 Q CA 1.877 57.607 55.803 -0.122 0.000 0.832 100 Q CB 0.095 28.808 28.738 -0.042 0.000 0.897 100 Q HN 0.434 nan 8.270 nan 0.000 0.427 101 D N -0.225 120.093 120.400 -0.137 0.000 2.178 101 D HA -0.198 4.449 4.640 0.012 0.000 0.201 101 D C 1.346 177.467 176.300 -0.298 0.000 0.980 101 D CA 0.653 54.555 54.000 -0.163 0.000 0.842 101 D CB -0.539 40.362 40.800 0.168 0.000 0.948 101 D HN 0.495 nan 8.370 nan 0.000 0.472 102 W N 1.694 122.658 121.300 -0.560 0.000 2.421 102 W HA -0.142 4.524 4.660 0.010 0.000 0.270 102 W C 1.624 177.920 176.519 -0.370 0.000 1.233 102 W CA 0.837 57.860 57.345 -0.537 0.000 1.226 102 W CB 0.118 29.147 29.460 -0.717 0.000 1.121 102 W HN -0.080 nan 8.180 nan 0.000 0.579 103 S N 0.003 115.452 115.700 -0.419 0.000 2.382 103 S HA -0.242 4.235 4.470 0.012 0.000 0.228 103 S C 0.999 175.279 174.600 -0.534 0.000 1.027 103 S CA 1.729 59.648 58.200 -0.468 0.000 0.991 103 S CB -0.701 62.192 63.200 -0.511 0.000 0.823 103 S HN 0.459 nan 8.310 nan 0.000 0.469 104 H N 0.662 119.500 119.070 -0.388 0.000 2.568 104 H HA 0.184 4.747 4.556 0.012 0.000 0.281 104 H C 1.691 176.842 175.328 -0.295 0.000 1.028 104 H CA 0.405 56.247 56.048 -0.342 0.000 1.199 104 H CB -0.484 28.992 29.762 -0.478 0.000 1.352 104 H HN 0.482 nan 8.280 nan 0.000 0.605 105 G N 0.314 108.902 108.800 -0.353 0.000 2.179 105 G HA2 -0.330 3.637 3.960 0.012 0.000 0.257 105 G HA3 -0.330 3.637 3.960 0.012 0.000 0.257 105 G C 0.103 174.828 174.900 -0.291 0.000 1.010 105 G CA 0.448 45.328 45.100 -0.367 0.000 0.736 105 G HN 0.429 nan 8.290 nan 0.000 0.513 106 K N -0.986 119.257 120.400 -0.262 0.000 2.352 106 K HA 0.647 4.974 4.320 0.012 0.000 0.240 106 K C 0.510 177.033 176.600 -0.128 0.000 1.017 106 K CA -1.097 55.121 56.287 -0.115 0.000 0.851 106 K CB 2.256 34.782 32.500 0.043 0.000 1.261 106 K HN 0.002 nan 8.250 nan 0.000 0.451 107 V N 1.925 121.840 119.914 0.002 0.000 2.694 107 V HA 0.021 4.149 4.120 0.012 0.000 0.306 107 V C -0.131 176.070 176.094 0.178 0.000 1.054 107 V CA 0.069 62.427 62.300 0.097 0.000 1.161 107 V CB 0.808 32.703 31.823 0.121 0.000 0.916 107 V HN 0.363 nan 8.190 nan 0.000 0.490 108 V N 5.413 125.512 119.914 0.309 0.000 2.540 108 V HA 0.471 4.599 4.120 0.012 0.000 0.302 108 V C -0.293 176.003 176.094 0.337 0.000 1.035 108 V CA -0.591 61.923 62.300 0.357 0.000 0.873 108 V CB 2.069 34.161 31.823 0.449 0.000 0.992 108 V HN 0.587 nan 8.190 nan 0.000 0.428 109 V N 3.787 123.821 119.914 0.201 0.000 2.417 109 V HA 0.635 4.763 4.120 0.012 0.000 0.291 109 V C 0.151 176.259 176.094 0.024 0.000 1.024 109 V CA -0.205 62.147 62.300 0.086 0.000 0.861 109 V CB 1.860 33.673 31.823 -0.017 0.000 0.985 109 V HN 0.991 nan 8.190 nan 0.000 0.436 110 T N 2.868 117.421 114.554 -0.001 0.000 2.930 110 T HA 0.810 5.167 4.350 0.012 0.000 0.290 110 T C 0.412 174.984 174.700 -0.213 0.000 1.052 110 T CA -0.123 61.931 62.100 -0.076 0.000 1.017 110 T CB 2.151 70.989 68.868 -0.050 0.000 1.137 110 T HN 0.891 nan 8.240 nan 0.000 0.511 111 G N -0.298 108.340 108.800 -0.270 0.000 3.211 111 G HA2 0.688 4.655 3.960 0.012 0.000 0.167 111 G HA3 0.688 4.655 3.960 0.012 0.000 0.167 111 G C 0.248 174.898 174.900 -0.417 0.000 1.212 111 G CA -0.410 44.513 45.100 -0.295 0.000 0.928 111 G HN 0.911 nan 8.290 nan 0.000 0.607 112 G N -1.605 106.994 108.800 -0.336 0.000 2.667 112 G HA2 0.408 4.375 3.960 0.012 0.000 0.250 112 G HA3 0.408 4.375 3.960 0.012 0.000 0.250 112 G C -0.287 174.474 174.900 -0.231 0.000 1.212 112 G CA -0.010 44.885 45.100 -0.342 0.000 0.874 112 G HN 0.187 nan 8.290 nan 0.000 0.561 113 F N -1.277 118.574 119.950 -0.166 0.000 2.362 113 F HA 0.365 4.901 4.527 0.014 0.000 0.264 113 F C 1.045 176.761 175.800 -0.139 0.000 0.905 113 F CA 0.081 57.993 58.000 -0.147 0.000 1.142 113 F CB -0.276 38.658 39.000 -0.110 0.000 1.250 113 F HN 0.409 nan 8.300 nan 0.000 0.771 114 Q N 0.775 120.650 119.800 0.125 0.000 2.394 114 Q HA 0.421 4.768 4.340 0.012 0.000 0.273 114 Q C -2.826 173.164 176.000 -0.017 0.000 1.089 114 Q CA -2.053 53.764 55.803 0.024 0.000 0.812 114 Q CB 2.734 31.489 28.738 0.029 0.000 1.353 114 Q HN -0.129 nan 8.270 nan 0.000 0.438 115 P HA 0.116 nan 4.420 nan 0.000 0.271 115 P C -0.045 177.233 177.300 -0.037 0.000 1.233 115 P CA 1.183 64.254 63.100 -0.049 0.000 0.789 115 P CB 0.406 32.063 31.700 -0.072 0.000 0.951 116 G N -0.822 107.958 108.800 -0.034 0.000 2.162 116 G HA2 -0.196 3.771 3.960 0.012 0.000 0.260 116 G HA3 -0.196 3.771 3.960 0.012 0.000 0.260 116 G C 0.041 174.927 174.900 -0.024 0.000 0.976 116 G CA 0.581 45.665 45.100 -0.026 0.000 0.655 116 G HN 0.815 nan 8.290 nan 0.000 0.533 117 Q N -1.273 118.510 119.800 -0.029 0.000 2.943 117 Q HA 0.775 5.122 4.340 0.012 0.000 0.341 117 Q C -0.290 175.683 176.000 -0.045 0.000 0.858 117 Q CA -0.075 55.708 55.803 -0.033 0.000 0.804 117 Q CB 1.106 29.825 28.738 -0.032 0.000 1.399 117 Q HN 1.036 nan 8.270 nan 0.000 0.511 118 S N -1.277 114.388 115.700 -0.058 0.000 2.704 118 S HA 0.369 4.846 4.470 0.012 0.000 0.296 118 S C 0.710 175.242 174.600 -0.114 0.000 1.138 118 S CA 0.110 58.268 58.200 -0.070 0.000 0.875 118 S CB 1.212 64.383 63.200 -0.048 0.000 1.151 118 S HN 0.818 nan 8.310 nan 0.000 0.500 119 T N -1.536 112.943 114.554 -0.126 0.000 3.025 119 T HA 0.022 4.379 4.350 0.012 0.000 0.270 119 T C 1.826 176.429 174.700 -0.163 0.000 1.126 119 T CA 1.035 63.025 62.100 -0.184 0.000 1.105 119 T CB -0.841 67.935 68.868 -0.153 0.000 0.884 119 T HN 0.926 nan 8.240 nan 0.000 0.522 120 A N 1.839 124.593 122.820 -0.110 0.000 1.873 120 A HA 0.383 4.711 4.320 0.012 0.000 0.215 120 A C 2.845 180.364 177.584 -0.108 0.000 1.186 120 A CA 1.563 53.543 52.037 -0.094 0.000 0.616 120 A CB -1.421 17.541 19.000 -0.063 0.000 0.823 120 A HN 0.690 nan 8.150 nan 0.000 0.442 121 A N -0.384 122.377 122.820 -0.100 0.000 1.865 121 A HA -0.068 4.259 4.320 0.012 0.000 0.217 121 A C 2.237 179.750 177.584 -0.118 0.000 1.191 121 A CA 1.980 53.965 52.037 -0.086 0.000 0.623 121 A CB -1.183 17.779 19.000 -0.062 0.000 0.826 121 A HN 0.434 nan 8.150 nan 0.000 0.444 122 V N -0.026 119.769 119.914 -0.197 0.000 2.282 122 V HA -0.326 3.801 4.120 0.012 0.000 0.249 122 V C 3.078 178.988 176.094 -0.306 0.000 1.057 122 V CA 2.205 64.298 62.300 -0.345 0.000 1.032 122 V CB -1.373 30.020 31.823 -0.717 0.000 0.645 122 V HN 0.659 nan 8.190 nan 0.000 0.447 123 A N -0.184 122.478 122.820 -0.264 0.000 1.883 123 A HA -0.195 4.132 4.320 0.012 0.000 0.217 123 A C 2.425 179.890 177.584 -0.200 0.000 1.186 123 A CA 2.494 54.393 52.037 -0.230 0.000 0.624 123 A CB -0.871 18.030 19.000 -0.165 0.000 0.822 123 A HN 0.613 nan 8.150 nan 0.000 0.444 124 A N -0.256 122.475 122.820 -0.150 0.000 1.845 124 A HA -0.051 4.276 4.320 0.012 0.000 0.215 124 A C 2.183 179.691 177.584 -0.127 0.000 1.195 124 A CA 1.517 53.482 52.037 -0.119 0.000 0.616 124 A CB -0.832 18.116 19.000 -0.086 0.000 0.832 124 A HN 0.472 nan 8.150 nan 0.000 0.443 125 L N -0.563 120.598 121.223 -0.103 0.000 1.991 125 L HA -0.264 4.084 4.340 0.012 0.000 0.221 125 L C 2.550 179.328 176.870 -0.153 0.000 1.079 125 L CA 1.777 56.572 54.840 -0.075 0.000 0.778 125 L CB -0.785 41.287 42.059 0.022 0.000 0.893 125 L HN 0.267 nan 8.230 nan 0.000 0.437 126 V N -0.198 119.556 119.914 -0.266 0.000 2.469 126 V HA -0.333 3.794 4.120 0.012 0.000 0.251 126 V C 2.646 178.462 176.094 -0.464 0.000 1.064 126 V CA 1.835 63.777 62.300 -0.596 0.000 1.066 126 V CB -0.735 30.517 31.823 -0.952 0.000 0.667 126 V HN 0.533 nan 8.190 nan 0.000 0.461 127 A N -0.942 121.697 122.820 -0.302 0.000 1.898 127 A HA -0.234 4.093 4.320 0.012 0.000 0.216 127 A C 2.241 179.723 177.584 -0.171 0.000 1.181 127 A CA 1.847 53.753 52.037 -0.219 0.000 0.620 127 A CB -0.404 18.507 19.000 -0.148 0.000 0.819 127 A HN 0.615 nan 8.150 nan 0.000 0.442 128 E N -0.180 119.935 120.200 -0.142 0.000 2.001 128 E HA -0.123 4.234 4.350 0.012 0.000 0.195 128 E C 2.250 178.791 176.600 -0.098 0.000 1.002 128 E CA 1.011 57.353 56.400 -0.098 0.000 0.819 128 E CB -0.294 29.360 29.700 -0.076 0.000 0.769 128 E HN 0.480 nan 8.360 nan 0.000 0.454 129 A N 0.705 123.466 122.820 -0.099 0.000 1.997 129 A HA -0.232 4.095 4.320 0.012 0.000 0.221 129 A C 2.195 179.723 177.584 -0.094 0.000 1.172 129 A CA 2.320 54.321 52.037 -0.060 0.000 0.645 129 A CB -0.685 18.313 19.000 -0.003 0.000 0.813 129 A HN 0.418 nan 8.150 nan 0.000 0.454 130 S N -2.054 113.521 115.700 -0.208 0.000 2.575 130 S HA 0.246 4.724 4.470 0.012 0.000 0.215 130 S C 0.632 175.139 174.600 -0.155 0.000 0.966 130 S CA 0.742 58.713 58.200 -0.381 0.000 0.911 130 S CB -0.376 62.342 63.200 -0.804 0.000 0.780 130 S HN 0.927 nan 8.310 nan 0.000 0.514 131 S N 0.687 116.331 115.700 -0.092 0.000 3.749 131 S HA -0.133 4.344 4.470 0.012 0.000 0.348 131 S C -0.006 174.573 174.600 -0.034 0.000 1.045 131 S CA 0.553 58.730 58.200 -0.039 0.000 1.051 131 S CB -2.305 60.898 63.200 0.005 0.000 0.898 131 S HN 0.675 nan 8.310 nan 0.000 0.472 132 S N 0.626 116.288 115.700 -0.064 0.000 2.475 132 S HA 0.293 4.770 4.470 0.012 0.000 0.281 132 S C 1.236 175.817 174.600 -0.032 0.000 1.198 132 S CA -0.897 57.279 58.200 -0.039 0.000 1.063 132 S CB 1.427 64.591 63.200 -0.059 0.000 0.972 132 S HN 0.425 nan 8.310 nan 0.000 0.486 133 K N 1.328 121.718 120.400 -0.016 0.000 2.305 133 K HA 0.043 4.371 4.320 0.012 0.000 0.199 133 K C 0.085 176.682 176.600 -0.005 0.000 1.047 133 K CA 0.738 57.017 56.287 -0.014 0.000 0.976 133 K CB 0.212 32.705 32.500 -0.013 0.000 0.765 133 K HN 0.460 nan 8.250 nan 0.000 0.474 134 T N 1.440 116.001 114.554 0.012 0.000 2.824 134 T HA 0.359 4.716 4.350 0.012 0.000 0.282 134 T C -1.263 173.441 174.700 0.008 0.000 0.993 134 T CA -0.716 61.396 62.100 0.020 0.000 0.967 134 T CB 1.802 70.707 68.868 0.062 0.000 0.960 134 T HN -0.100 nan 8.240 nan 0.000 0.441 135 L N 4.772 125.985 121.223 -0.016 0.000 2.324 135 L HA 0.590 4.937 4.340 0.012 0.000 0.274 135 L C -0.893 175.957 176.870 -0.034 0.000 1.012 135 L CA -0.645 54.174 54.840 -0.034 0.000 0.859 135 L CB 0.787 42.812 42.059 -0.057 0.000 1.224 135 L HN 0.444 nan 8.230 nan 0.000 0.429 136 V N 5.992 125.891 119.914 -0.026 0.000 2.427 136 V HA 0.266 4.393 4.120 0.012 0.000 0.268 136 V C 0.140 176.205 176.094 -0.047 0.000 1.046 136 V CA -0.419 61.860 62.300 -0.035 0.000 0.970 136 V CB 1.248 33.053 31.823 -0.030 0.000 1.001 136 V HN 0.503 nan 8.190 nan 0.000 0.476 137 V N 5.479 125.362 119.914 -0.052 0.000 2.277 137 V HA 0.492 4.619 4.120 0.012 0.000 0.269 137 V C 0.654 176.720 176.094 -0.046 0.000 1.036 137 V CA -0.485 61.785 62.300 -0.050 0.000 0.821 137 V CB 1.112 32.904 31.823 -0.053 0.000 1.052 137 V HN 0.928 nan 8.190 nan 0.000 0.462 138 A N 3.735 126.535 122.820 -0.034 0.000 2.343 138 A HA 0.669 4.996 4.320 0.012 0.000 0.305 138 A C 0.307 177.932 177.584 0.068 0.000 1.308 138 A CA 0.042 52.075 52.037 -0.006 0.000 0.949 138 A CB 0.684 19.679 19.000 -0.008 0.000 1.148 138 A HN 0.666 nan 8.150 nan 0.000 0.545 139 T N 0.375 114.908 114.554 -0.034 0.000 2.718 139 T HA 0.278 4.636 4.350 0.012 0.000 0.267 139 T C 1.449 175.835 174.700 -0.524 0.000 0.957 139 T CA 0.061 62.131 62.100 -0.050 0.000 1.025 139 T CB 0.694 69.542 68.868 -0.033 0.000 1.355 139 T HN 0.749 nan 8.240 nan 0.000 0.572 140 N N -0.048 118.369 118.700 -0.472 0.000 2.457 140 N HA 0.047 4.795 4.740 0.012 0.000 0.180 140 N C 0.465 175.774 175.510 -0.334 0.000 1.050 140 N CA 0.138 52.796 53.050 -0.653 0.000 0.906 140 N CB 0.045 38.372 38.487 -0.266 0.000 0.968 140 N HN 0.178 nan 8.380 nan 0.000 0.445 141 V N 1.481 121.279 119.914 -0.192 0.000 3.036 141 V HA 0.079 4.206 4.120 0.012 0.000 0.308 141 V C 0.424 176.446 176.094 -0.120 0.000 1.070 141 V CA -0.349 61.899 62.300 -0.088 0.000 1.056 141 V CB 1.495 33.312 31.823 -0.010 0.000 1.084 141 V HN 0.007 nan 8.190 nan 0.000 0.471 142 D N 0.531 120.888 120.400 -0.072 0.000 2.249 142 D HA 0.335 4.983 4.640 0.012 0.000 0.205 142 D C 0.796 176.996 176.300 -0.167 0.000 0.962 142 D CA 1.431 55.375 54.000 -0.094 0.000 0.860 142 D CB 0.292 41.080 40.800 -0.021 0.000 0.955 142 D HN 0.807 nan 8.370 nan 0.000 0.505 143 G N -1.151 107.473 108.800 -0.294 0.000 2.529 143 G HA2 0.390 4.357 3.960 0.012 0.000 0.238 143 G HA3 0.390 4.357 3.960 0.012 0.000 0.238 143 G C -1.672 172.930 174.900 -0.496 0.000 1.207 143 G CA -0.594 44.300 45.100 -0.342 0.000 0.928 143 G HN -0.066 nan 8.290 nan 0.000 0.495 144 V N 0.618 120.254 119.914 -0.464 0.000 2.483 144 V HA 0.661 4.788 4.120 0.012 0.000 0.295 144 V C -1.267 174.569 176.094 -0.431 0.000 1.035 144 V CA -0.626 61.447 62.300 -0.377 0.000 0.896 144 V CB 1.052 32.773 31.823 -0.170 0.000 0.986 144 V HN 0.527 nan 8.190 nan 0.000 0.447 145 Y N 1.158 121.461 120.300 0.004 0.000 2.393 145 Y HA 0.398 4.954 4.550 0.010 0.000 0.341 145 Y C 1.143 177.052 175.900 0.015 0.000 0.988 145 Y CA -1.067 57.040 58.100 0.012 0.000 1.078 145 Y CB 1.662 40.135 38.460 0.021 0.000 1.203 145 Y HN 0.704 nan 8.280 nan 0.000 0.453 146 E N 1.964 122.266 120.200 0.171 0.000 2.033 146 E HA -0.171 4.187 4.350 0.012 0.000 0.199 146 E C -0.255 176.394 176.600 0.081 0.000 1.011 146 E CA 1.800 58.253 56.400 0.088 0.000 0.815 146 E CB 0.255 29.988 29.700 0.055 0.000 0.755 146 E HN 0.615 nan 8.360 nan 0.000 0.451 147 K N -0.094 120.364 120.400 0.096 0.000 2.280 147 K HA 0.223 4.551 4.320 0.012 0.000 0.234 147 K C -0.953 175.762 176.600 0.192 0.000 1.028 147 K CA -0.849 55.497 56.287 0.099 0.000 0.882 147 K CB 0.956 33.454 32.500 -0.004 0.000 1.194 147 K HN -0.109 nan 8.250 nan 0.000 0.458 148 D N 1.786 122.345 120.400 0.265 0.000 2.336 148 D HA 0.186 4.833 4.640 0.012 0.000 0.249 148 D C -2.240 174.115 176.300 0.091 0.000 1.213 148 D CA -2.002 52.106 54.000 0.180 0.000 0.870 148 D CB 0.786 41.668 40.800 0.137 0.000 1.076 148 D HN 0.073 nan 8.370 nan 0.000 0.483 149 P HA 0.074 nan 4.420 nan 0.000 0.302 149 P C 0.605 177.831 177.300 -0.124 0.000 1.301 149 P CA -0.004 62.998 63.100 -0.164 0.000 0.770 149 P CB 0.353 31.800 31.700 -0.421 0.000 1.458 150 R N -2.035 118.385 120.500 -0.133 0.000 4.136 150 R HA -0.247 4.100 4.340 0.012 0.000 0.379 150 R C 1.450 177.649 176.300 -0.168 0.000 0.755 150 R CA 2.026 58.056 56.100 -0.117 0.000 1.761 150 R CB -2.270 27.979 30.300 -0.085 0.000 2.255 150 R HN 0.406 nan 8.270 nan 0.000 0.465 151 I N -1.945 118.451 120.570 -0.289 0.000 4.032 151 I HA 0.128 4.305 4.170 0.012 0.000 0.313 151 I C 0.204 175.895 176.117 -0.710 0.000 1.272 151 I CA 0.347 61.315 61.300 -0.553 0.000 1.307 151 I CB 0.332 37.852 38.000 -0.801 0.000 1.155 151 I HN -0.053 nan 8.210 nan 0.000 0.431 152 Y N 0.345 120.617 120.300 -0.046 0.000 2.638 152 Y HA 0.757 5.314 4.550 0.012 0.000 0.339 152 Y C 0.243 176.101 175.900 -0.070 0.000 1.084 152 Y CA -1.499 56.573 58.100 -0.046 0.000 1.068 152 Y CB 0.834 39.274 38.460 -0.034 0.000 1.294 152 Y HN -0.165 nan 8.280 nan 0.000 0.480 156 K N 2.287 122.729 120.400 0.069 0.000 2.156 156 K HA 0.675 5.002 4.320 0.012 0.000 0.250 156 K C -0.949 175.865 176.600 0.357 0.000 0.955 156 K CA -0.744 55.632 56.287 0.147 0.000 0.855 156 K CB 1.875 34.429 32.500 0.090 0.000 1.101 156 K HN 0.675 nan 8.250 nan 0.000 0.434 157 L N 6.080 127.540 121.223 0.395 0.000 2.319 157 L HA 0.243 4.590 4.340 0.012 0.000 0.280 157 L C -0.475 176.436 176.870 0.068 0.000 1.099 157 L CA -0.287 54.679 54.840 0.209 0.000 0.828 157 L CB 0.377 42.521 42.059 0.142 0.000 1.150 157 L HN 0.580 nan 8.230 nan 0.000 0.442 158 I N 6.200 126.772 120.570 0.004 0.000 2.325 158 I HA 0.318 4.495 4.170 0.012 0.000 0.291 158 I C -1.820 174.301 176.117 0.007 0.000 1.019 158 I CA -2.073 59.241 61.300 0.023 0.000 1.302 158 I CB 0.823 38.837 38.000 0.023 0.000 1.401 158 I HN 0.414 nan 8.210 nan 0.000 0.485 159 P HA -0.010 nan 4.420 nan 0.000 0.227 159 P C -0.199 177.117 177.300 0.026 0.000 1.161 159 P CA 1.238 64.397 63.100 0.098 0.000 0.788 159 P CB 0.339 32.187 31.700 0.246 0.000 0.822 160 H N -0.748 118.306 119.070 -0.028 0.000 2.980 160 H HA 0.711 5.275 4.556 0.013 0.000 0.367 160 H C 0.143 175.456 175.328 -0.023 0.000 1.206 160 H CA -0.740 55.293 56.048 -0.024 0.000 1.126 160 H CB 1.699 31.451 29.762 -0.016 0.000 1.838 160 H HN -0.107 nan 8.280 nan 0.000 0.552 161 L N -1.992 119.289 121.223 0.096 0.000 3.140 161 L HA 0.749 5.097 4.340 0.012 0.000 0.297 161 L C -1.308 175.577 176.870 0.025 0.000 0.958 161 L CA -1.077 53.791 54.840 0.045 0.000 1.030 161 L CB 1.690 43.759 42.059 0.018 0.000 1.612 161 L HN 0.791 nan 8.230 nan 0.000 0.363 162 T N -4.152 110.409 114.554 0.011 0.000 2.916 162 T HA 0.409 4.767 4.350 0.012 0.000 0.292 162 T C 0.953 175.649 174.700 -0.006 0.000 1.064 162 T CA 0.090 62.192 62.100 0.003 0.000 1.011 162 T CB 1.538 70.409 68.868 0.005 0.000 1.152 162 T HN 1.101 nan 8.240 nan 0.000 0.510 163 T N -0.880 113.668 114.554 -0.009 0.000 2.869 163 T HA -0.215 4.142 4.350 0.012 0.000 0.270 163 T C 1.538 176.231 174.700 -0.010 0.000 1.082 163 T CA 1.551 63.643 62.100 -0.013 0.000 1.123 163 T CB -0.628 68.231 68.868 -0.015 0.000 0.856 163 T HN 0.708 nan 8.240 nan 0.000 0.499 164 Q N 0.457 120.253 119.800 -0.007 0.000 2.123 164 Q HA -0.028 4.319 4.340 0.012 0.000 0.196 164 Q C 2.166 178.163 176.000 -0.005 0.000 0.958 164 Q CA 1.234 57.034 55.803 -0.006 0.000 0.841 164 Q CB -0.017 28.718 28.738 -0.004 0.000 0.915 164 Q HN 0.585 nan 8.270 nan 0.000 0.455 165 D N 1.276 121.674 120.400 -0.003 0.000 2.077 165 D HA -0.168 4.479 4.640 0.012 0.000 0.193 165 D C 1.969 178.267 176.300 -0.003 0.000 0.989 165 D CA 0.938 54.938 54.000 -0.001 0.000 0.831 165 D CB -0.354 40.448 40.800 0.002 0.000 0.979 165 D HN 0.094 nan 8.370 nan 0.000 0.449 166 L N 1.627 122.845 121.223 -0.007 0.000 2.137 166 L HA -0.209 4.138 4.340 0.012 0.000 0.213 166 L C 2.111 178.977 176.870 -0.007 0.000 1.085 166 L CA 1.606 56.440 54.840 -0.010 0.000 0.760 166 L CB -0.362 41.685 42.059 -0.019 0.000 0.893 166 L HN -0.075 nan 8.230 nan 0.000 0.434 167 R N 0.164 120.659 120.500 -0.007 0.000 2.088 167 R HA -0.177 4.171 4.340 0.012 0.000 0.232 167 R C 2.286 178.584 176.300 -0.003 0.000 1.136 167 R CA 2.175 58.272 56.100 -0.006 0.000 0.926 167 R CB -0.474 29.821 30.300 -0.007 0.000 0.837 167 R HN 0.486 nan 8.270 nan 0.000 0.429 168 K N 0.166 120.564 120.400 -0.003 0.000 2.097 168 K HA -0.136 4.191 4.320 0.012 0.000 0.206 168 K C 2.139 178.739 176.600 0.001 0.000 1.049 168 K CA 1.055 57.341 56.287 -0.002 0.000 0.933 168 K CB -0.301 32.197 32.500 -0.003 0.000 0.717 168 K HN 0.040 nan 8.250 nan 0.000 0.442 169 I N 1.642 122.214 120.570 0.003 0.000 2.236 169 I HA -0.262 3.915 4.170 0.012 0.000 0.249 169 I C 1.337 177.463 176.117 0.014 0.000 1.102 169 I CA 1.332 62.638 61.300 0.010 0.000 1.365 169 I CB -0.482 37.526 38.000 0.014 0.000 1.051 169 I HN 0.035 nan 8.210 nan 0.000 0.420 183 L N -0.221 120.999 121.223 -0.006 0.000 3.519 183 L HA -0.303 4.044 4.340 0.012 0.000 0.056 183 L C -0.835 176.018 176.870 -0.027 0.000 4.396 183 L CA 1.901 56.731 54.840 -0.017 0.000 0.548 183 L CB -0.410 41.637 42.059 -0.020 0.000 3.530 183 L HN 0.148 nan 8.230 nan 0.000 0.816 184 L N 1.486 122.693 121.223 -0.026 0.000 2.471 184 L HA 0.315 4.662 4.340 0.012 0.000 0.263 184 L C -0.400 176.455 176.870 -0.025 0.000 0.985 184 L CA -0.792 54.029 54.840 -0.031 0.000 0.868 184 L CB 1.325 43.364 42.059 -0.034 0.000 1.203 184 L HN 0.313 nan 8.230 nan 0.000 0.429 185 D N 3.459 123.843 120.400 -0.027 0.000 2.393 185 D HA 0.134 4.781 4.640 0.012 0.000 0.246 185 D C -1.856 174.431 176.300 -0.022 0.000 1.275 185 D CA -1.135 52.852 54.000 -0.022 0.000 0.979 185 D CB 0.693 41.478 40.800 -0.023 0.000 1.101 185 D HN 0.174 nan 8.370 nan 0.000 0.505 186 P HA -0.222 nan 4.420 nan 0.000 0.214 186 P C 1.990 179.277 177.300 -0.021 0.000 1.169 186 P CA 0.958 64.047 63.100 -0.017 0.000 0.908 186 P CB -0.047 31.644 31.700 -0.014 0.000 0.791 187 L N 0.058 121.268 121.223 -0.022 0.000 2.043 187 L HA -0.159 4.188 4.340 0.012 0.000 0.212 187 L C 2.563 179.415 176.870 -0.031 0.000 1.075 187 L CA 2.395 57.221 54.840 -0.024 0.000 0.752 187 L CB -1.630 40.415 42.059 -0.023 0.000 0.891 187 L HN -0.038 nan 8.230 nan 0.000 0.432 188 A N -0.258 122.540 122.820 -0.037 0.000 1.908 188 A HA -0.198 4.129 4.320 0.012 0.000 0.218 188 A C 2.254 179.814 177.584 -0.040 0.000 1.181 188 A CA 2.212 54.222 52.037 -0.045 0.000 0.627 188 A CB -0.913 18.056 19.000 -0.051 0.000 0.818 188 A HN 0.560 nan 8.150 nan 0.000 0.445 189 I N -0.613 119.937 120.570 -0.032 0.000 2.202 189 I HA -0.257 3.921 4.170 0.012 0.000 0.242 189 I C 2.511 178.612 176.117 -0.027 0.000 1.091 189 I CA 1.809 63.092 61.300 -0.029 0.000 1.368 189 I CB -0.367 37.619 38.000 -0.023 0.000 1.058 189 I HN 0.390 nan 8.210 nan 0.000 0.410 190 K N 1.402 121.787 120.400 -0.025 0.000 2.044 190 K HA -0.223 4.105 4.320 0.012 0.000 0.210 190 K C 2.144 178.729 176.600 -0.026 0.000 1.049 190 K CA 1.689 57.962 56.287 -0.023 0.000 0.927 190 K CB 0.035 32.522 32.500 -0.021 0.000 0.713 190 K HN 0.154 nan 8.250 nan 0.000 0.443 191 I N 1.453 122.004 120.570 -0.031 0.000 2.163 191 I HA -0.218 3.959 4.170 0.012 0.000 0.240 191 I C 2.573 178.667 176.117 -0.038 0.000 1.081 191 I CA 1.282 62.560 61.300 -0.036 0.000 1.353 191 I CB -1.446 36.528 38.000 -0.044 0.000 1.054 191 I HN 0.196 nan 8.210 nan 0.000 0.407 192 V N -0.886 119.004 119.914 -0.040 0.000 2.469 192 V HA -0.231 3.896 4.120 0.012 0.000 0.251 192 V C 2.150 178.226 176.094 -0.031 0.000 1.064 192 V CA 1.644 63.921 62.300 -0.039 0.000 1.066 192 V CB -1.028 30.771 31.823 -0.040 0.000 0.667 192 V HN 0.396 nan 8.190 nan 0.000 0.461 193 E N 1.255 121.439 120.200 -0.027 0.000 2.021 193 E HA -0.165 4.193 4.350 0.012 0.000 0.189 193 E C 2.466 179.054 176.600 -0.020 0.000 0.980 193 E CA 1.328 57.715 56.400 -0.021 0.000 0.803 193 E CB -0.286 29.403 29.700 -0.019 0.000 0.766 193 E HN 0.771 nan 8.360 nan 0.000 0.449 194 R N 0.405 120.893 120.500 -0.021 0.000 2.159 194 R HA -0.035 4.312 4.340 0.012 0.000 0.237 194 R C 1.529 177.816 176.300 -0.021 0.000 1.131 194 R CA 1.708 57.796 56.100 -0.020 0.000 0.982 194 R CB -0.139 30.149 30.300 -0.020 0.000 0.868 194 R HN -0.086 nan 8.270 nan 0.000 0.453 195 S N 0.057 115.742 115.700 -0.025 0.000 2.539 195 S HA 0.200 4.677 4.470 0.012 0.000 0.221 195 S C -0.571 174.014 174.600 -0.025 0.000 0.987 195 S CA -0.438 57.746 58.200 -0.027 0.000 0.929 195 S CB 0.392 63.572 63.200 -0.034 0.000 0.832 195 S HN 0.319 nan 8.310 nan 0.000 0.492 196 K N 1.463 121.849 120.400 -0.023 0.000 3.689 196 K HA -0.167 4.160 4.320 0.012 0.000 0.276 196 K C -0.935 175.652 176.600 -0.022 0.000 0.932 196 K CA 0.445 56.720 56.287 -0.020 0.000 0.758 196 K CB -1.630 30.861 32.500 -0.015 0.000 1.500 196 K HN 0.442 nan 8.250 nan 0.000 0.448 197 I N 1.603 122.157 120.570 -0.028 0.000 2.336 197 I HA 0.183 4.361 4.170 0.012 0.000 0.292 197 I C 0.824 176.924 176.117 -0.028 0.000 0.991 197 I CA -0.786 60.496 61.300 -0.030 0.000 1.227 197 I CB 1.283 39.258 38.000 -0.042 0.000 1.366 197 I HN 0.215 nan 8.210 nan 0.000 0.466 198 R N 6.210 126.697 120.500 -0.022 0.000 2.265 198 R HA 0.512 4.859 4.340 0.012 0.000 0.314 198 R C -1.424 174.858 176.300 -0.030 0.000 1.053 198 R CA -0.477 55.609 56.100 -0.024 0.000 0.931 198 R CB 0.995 31.285 30.300 -0.017 0.000 1.024 198 R HN 0.383 nan 8.270 nan 0.000 0.457 199 V N 5.786 125.676 119.914 -0.039 0.000 2.432 199 V HA 0.251 4.378 4.120 0.012 0.000 0.275 199 V C -0.091 175.968 176.094 -0.058 0.000 1.043 199 V CA -0.690 61.582 62.300 -0.047 0.000 0.925 199 V CB 1.102 32.895 31.823 -0.051 0.000 0.985 199 V HN 0.657 nan 8.190 nan 0.000 0.466 200 I N 5.708 126.244 120.570 -0.057 0.000 2.359 200 I HA 0.303 4.480 4.170 0.012 0.000 0.284 200 I C 0.012 176.084 176.117 -0.075 0.000 1.018 200 I CA -0.067 61.190 61.300 -0.071 0.000 1.173 200 I CB 1.614 39.579 38.000 -0.058 0.000 1.326 200 I HN 0.289 nan 8.210 nan 0.000 0.462 201 V N 8.099 127.958 119.914 -0.091 0.000 2.461 201 V HA 0.572 4.699 4.120 0.012 0.000 0.275 201 V C 0.312 176.343 176.094 -0.105 0.000 1.047 201 V CA -0.276 61.966 62.300 -0.096 0.000 0.955 201 V CB 0.884 32.640 31.823 -0.112 0.000 0.988 201 V HN 0.823 nan 8.190 nan 0.000 0.471 202 M N 3.195 122.738 119.600 -0.094 0.000 2.716 202 M HA 0.633 5.121 4.480 0.012 0.000 0.278 202 M C -0.867 175.368 176.300 -0.109 0.000 1.281 202 M CA -0.746 54.499 55.300 -0.092 0.000 0.814 202 M CB 1.957 34.516 32.600 -0.068 0.000 1.719 202 M HN 0.302 nan 8.290 nan 0.000 0.457 203 N N 0.834 119.467 118.700 -0.111 0.000 2.434 203 N HA 0.204 4.952 4.740 0.012 0.000 0.272 203 N C -0.171 175.290 175.510 -0.080 0.000 1.040 203 N CA -0.246 52.697 53.050 -0.179 0.000 0.956 203 N CB 0.900 39.299 38.487 -0.145 0.000 1.108 203 N HN 0.854 nan 8.380 nan 0.000 0.481 204 Y N 2.676 122.975 120.300 -0.002 0.000 2.651 204 Y HA 0.067 4.619 4.550 0.003 0.000 0.296 204 Y C 1.830 177.777 175.900 0.078 0.000 1.150 204 Y CA 0.326 58.426 58.100 -0.000 0.000 1.348 204 Y CB -0.436 38.020 38.460 -0.007 0.000 0.983 204 Y HN 0.415 nan 8.280 nan 0.000 0.555 205 R N 1.566 122.240 120.500 0.289 0.000 2.280 205 R HA 0.063 4.410 4.340 0.012 0.000 0.207 205 R C 0.836 177.209 176.300 0.121 0.000 1.043 205 R CA 0.815 57.051 56.100 0.226 0.000 1.006 205 R CB -0.166 30.197 30.300 0.104 0.000 0.885 205 R HN 0.406 nan 8.270 nan 0.000 0.467 206 K N -0.390 120.060 120.400 0.084 0.000 2.414 206 K HA 0.184 4.511 4.320 0.012 0.000 0.204 206 K C 0.650 177.269 176.600 0.032 0.000 1.026 206 K CA -0.150 56.162 56.287 0.041 0.000 1.108 206 K CB 0.521 33.026 32.500 0.008 0.000 0.855 206 K HN 0.118 nan 8.250 nan 0.000 0.517 207 L N 1.699 122.956 121.223 0.056 0.000 2.651 207 L HA -0.194 4.154 4.340 0.012 0.000 0.236 207 L C 1.316 178.191 176.870 0.007 0.000 1.173 207 L CA 1.018 55.870 54.840 0.019 0.000 0.843 207 L CB -0.646 41.421 42.059 0.013 0.000 0.964 207 L HN 0.397 nan 8.230 nan 0.000 0.454 208 N N -0.776 117.936 118.700 0.019 0.000 2.336 208 N HA -0.081 4.667 4.740 0.012 0.000 0.189 208 N C 1.330 176.836 175.510 -0.007 0.000 1.113 208 N CA 0.237 53.292 53.050 0.009 0.000 0.858 208 N CB 0.145 38.645 38.487 0.021 0.000 0.970 208 N HN 0.105 nan 8.380 nan 0.000 0.471 209 R N -0.395 120.098 120.500 -0.011 0.000 2.662 209 R HA 0.299 4.646 4.340 0.012 0.000 0.396 209 R C 0.670 176.948 176.300 -0.038 0.000 1.096 209 R CA -0.263 55.824 56.100 -0.021 0.000 1.081 209 R CB -0.035 30.258 30.300 -0.012 0.000 1.382 209 R HN 0.123 nan 8.270 nan 0.000 0.580 210 I N 0.987 121.526 120.570 -0.051 0.000 2.248 210 I HA -0.309 3.868 4.170 0.012 0.000 0.248 210 I C 1.500 177.554 176.117 -0.105 0.000 1.107 210 I CA 1.670 62.925 61.300 -0.076 0.000 1.373 210 I CB 0.107 38.052 38.000 -0.092 0.000 1.055 210 I HN 0.149 nan 8.210 nan 0.000 0.418 211 I N 0.856 121.356 120.570 -0.117 0.000 2.118 211 I HA -0.313 3.864 4.170 0.012 0.000 0.241 211 I C 2.172 178.245 176.117 -0.073 0.000 1.070 211 I CA 1.750 62.970 61.300 -0.134 0.000 1.327 211 I CB -1.935 36.003 38.000 -0.103 0.000 1.034 211 I HN 0.317 nan 8.210 nan 0.000 0.405 212 D N 0.878 121.250 120.400 -0.046 0.000 2.178 212 D HA -0.133 4.515 4.640 0.012 0.000 0.201 212 D C 2.320 178.606 176.300 -0.023 0.000 0.980 212 D CA 0.939 54.925 54.000 -0.024 0.000 0.842 212 D CB 0.036 40.826 40.800 -0.016 0.000 0.948 212 D HN 0.270 nan 8.370 nan 0.000 0.472 213 I N 1.055 121.604 120.570 -0.035 0.000 2.286 213 I HA -0.200 3.977 4.170 0.012 0.000 0.248 213 I C 2.484 178.582 176.117 -0.031 0.000 1.115 213 I CA 0.773 62.050 61.300 -0.038 0.000 1.392 213 I CB -0.877 37.095 38.000 -0.046 0.000 1.065 213 I HN 0.052 nan 8.210 nan 0.000 0.418 214 L N 0.251 121.457 121.223 -0.028 0.000 2.376 214 L HA -0.135 4.212 4.340 0.012 0.000 0.219 214 L C 2.136 179.025 176.870 0.032 0.000 1.133 214 L CA 0.956 55.801 54.840 0.008 0.000 0.816 214 L CB -0.364 41.703 42.059 0.013 0.000 0.933 214 L HN 0.236 nan 8.230 nan 0.000 0.449 215 K N -0.225 120.185 120.400 0.018 0.000 2.379 215 K HA 0.196 4.523 4.320 0.012 0.000 0.194 215 K C 1.069 177.682 176.600 0.021 0.000 1.031 215 K CA 0.581 56.885 56.287 0.029 0.000 1.037 215 K CB 0.488 33.004 32.500 0.026 0.000 0.824 215 K HN 0.278 nan 8.250 nan 0.000 0.516 216 G N 2.415 111.218 108.800 0.004 0.000 2.164 216 G HA2 -0.226 3.741 3.960 0.012 0.000 0.212 216 G HA3 -0.226 3.741 3.960 0.012 0.000 0.212 216 G C -0.416 174.491 174.900 0.012 0.000 1.031 216 G CA -0.332 44.769 45.100 0.001 0.000 0.730 216 G HN 0.372 nan 8.290 nan 0.000 0.501 217 E N 0.506 120.708 120.200 0.003 0.000 2.364 217 E HA 0.347 4.704 4.350 0.012 0.000 0.270 217 E C 1.306 177.907 176.600 0.001 0.000 1.398 217 E CA 0.198 56.602 56.400 0.008 0.000 1.721 217 E CB -0.148 29.556 29.700 0.006 0.000 1.525 217 E HN 0.845 nan 8.360 nan 0.000 0.446 218 E N -1.246 118.955 120.200 0.001 0.000 3.405 218 E HA -0.312 4.045 4.350 0.012 0.000 0.273 218 E C 0.028 176.619 176.600 -0.015 0.000 0.780 218 E CA 1.709 58.108 56.400 -0.001 0.000 0.860 218 E CB -1.306 28.409 29.700 0.026 0.000 1.442 218 E HN 0.223 nan 8.360 nan 0.000 0.462 219 V N 1.595 121.497 119.914 -0.021 0.000 2.836 219 V HA 0.298 4.425 4.120 0.012 0.000 0.368 219 V C 0.254 176.318 176.094 -0.050 0.000 1.452 219 V CA 0.299 62.584 62.300 -0.024 0.000 1.586 219 V CB -0.476 31.338 31.823 -0.015 0.000 1.436 219 V HN 0.469 nan 8.190 nan 0.000 0.541 220 S N -0.953 114.706 115.700 -0.069 0.000 2.579 220 S HA 0.659 5.137 4.470 0.012 0.000 0.272 220 S C -0.644 173.875 174.600 -0.135 0.000 1.141 220 S CA -0.666 57.474 58.200 -0.100 0.000 0.843 220 S CB 2.187 65.331 63.200 -0.093 0.000 1.122 220 S HN 0.148 nan 8.310 nan 0.000 0.468 221 S N 1.498 117.108 115.700 -0.150 0.000 2.448 221 S HA 0.468 4.945 4.470 0.012 0.000 0.320 221 S C -0.318 174.179 174.600 -0.171 0.000 1.071 221 S CA -0.653 57.447 58.200 -0.166 0.000 1.113 221 S CB -0.076 63.028 63.200 -0.160 0.000 0.972 221 S HN 0.627 nan 8.310 nan 0.000 0.465 222 I N 4.234 124.658 120.570 -0.243 0.000 2.282 222 I HA 0.223 4.400 4.170 0.012 0.000 0.290 222 I C -0.645 175.394 176.117 -0.131 0.000 1.090 222 I CA -0.611 60.571 61.300 -0.198 0.000 1.231 222 I CB 0.217 38.061 38.000 -0.260 0.000 1.434 222 I HN 0.442 nan 8.210 nan 0.000 0.487 223 I N 6.334 126.854 120.570 -0.084 0.000 2.533 223 I HA 0.029 4.207 4.170 0.012 0.000 0.284 223 I C 0.727 176.824 176.117 -0.033 0.000 1.109 223 I CA 0.367 61.637 61.300 -0.050 0.000 1.412 223 I CB 0.000 37.973 38.000 -0.046 0.000 1.396 223 I HN 0.404 nan 8.210 nan 0.000 0.543 224 E N 8.469 128.661 120.200 -0.013 0.000 2.231 224 E HA 0.375 4.732 4.350 0.012 0.000 0.277 224 E C -2.345 174.252 176.600 -0.006 0.000 0.999 224 E CA -2.186 54.212 56.400 -0.003 0.000 0.827 224 E CB 1.119 30.829 29.700 0.018 0.000 1.101 224 E HN 0.267 nan 8.360 nan 0.000 0.393 225 P HA 0.109 nan 4.420 nan 0.000 0.282 225 P C -0.341 176.955 177.300 -0.006 0.000 1.262 225 P CA -0.223 62.871 63.100 -0.010 0.000 0.773 225 P CB 0.946 32.638 31.700 -0.013 0.000 0.879 226 V N 0.000 119.910 119.914 -0.006 0.000 2.409 226 V HA 0.000 4.127 4.120 0.012 0.000 0.244 226 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 226 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556