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 2al4_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.615 176.600 0.024 0.000 0.988 4 K CA 0.000 56.296 56.287 0.014 0.000 0.838 4 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 5 T N 2.182 116.751 114.554 0.025 0.000 2.834 5 T HA 0.370 4.730 4.350 0.017 0.000 0.298 5 T C 0.381 175.089 174.700 0.013 0.000 0.966 5 T CA -0.226 61.900 62.100 0.044 0.000 1.141 5 T CB 0.470 69.357 68.868 0.032 0.000 0.905 5 T HN 0.541 nan 8.240 nan 0.000 0.535 6 V N 5.369 125.288 119.914 0.009 0.000 2.470 6 V HA 0.089 4.219 4.120 0.017 0.000 0.276 6 V C 0.536 176.621 176.094 -0.016 0.000 1.040 6 V CA -0.467 61.769 62.300 -0.106 0.000 1.008 6 V CB 0.869 32.445 31.823 -0.412 0.000 0.990 6 V HN 0.640 nan 8.190 nan 0.000 0.477 7 V N 6.807 126.695 119.914 -0.043 0.000 2.408 7 V HA 0.198 4.328 4.120 0.017 0.000 0.267 7 V C 0.181 176.259 176.094 -0.027 0.000 1.047 7 V CA -0.204 62.089 62.300 -0.011 0.000 0.937 7 V CB 1.339 33.148 31.823 -0.022 0.000 0.999 7 V HN 0.617 nan 8.190 nan 0.000 0.472 8 V N 4.502 124.428 119.914 0.019 0.000 2.394 8 V HA 0.364 4.494 4.120 0.017 0.000 0.282 8 V C 0.431 176.506 176.094 -0.031 0.000 1.031 8 V CA -0.240 62.056 62.300 -0.007 0.000 0.881 8 V CB 1.782 33.633 31.823 0.048 0.000 0.982 8 V HN 0.900 nan 8.190 nan 0.000 0.451 9 T N 3.743 118.260 114.554 -0.063 0.000 2.829 9 T HA 0.617 4.977 4.350 0.017 0.000 0.282 9 T C -0.258 174.379 174.700 -0.106 0.000 0.990 9 T CA 0.038 62.090 62.100 -0.080 0.000 1.028 9 T CB 1.294 70.116 68.868 -0.077 0.000 0.951 9 T HN 0.922 nan 8.240 nan 0.000 0.460 10 T N 3.545 118.014 114.554 -0.141 0.000 2.681 10 T HA 0.695 5.055 4.350 0.017 0.000 0.296 10 T C -1.679 172.888 174.700 -0.221 0.000 1.157 10 T CA -0.676 61.319 62.100 -0.175 0.000 1.025 10 T CB 1.198 69.961 68.868 -0.175 0.000 1.441 10 T HN 0.680 nan 8.240 nan 0.000 0.504 11 I N 1.431 121.850 120.570 -0.252 0.000 2.647 11 I HA 0.536 4.716 4.170 0.017 0.000 0.295 11 I C -1.158 174.837 176.117 -0.204 0.000 1.078 11 I CA -1.293 59.843 61.300 -0.273 0.000 1.048 11 I CB 1.711 39.436 38.000 -0.459 0.000 1.239 11 I HN 0.575 nan 8.210 nan 0.000 0.421 12 L N 6.158 127.286 121.223 -0.158 0.000 2.433 12 L HA 0.296 4.646 4.340 0.017 0.000 0.284 12 L C -0.647 176.199 176.870 -0.040 0.000 1.120 12 L CA 0.373 55.154 54.840 -0.098 0.000 0.879 12 L CB -0.033 41.987 42.059 -0.065 0.000 1.232 12 L HN 0.488 nan 8.230 nan 0.000 0.454 13 E N 2.149 122.349 120.200 0.000 0.000 2.313 13 E HA 0.278 4.638 4.350 0.017 0.000 0.280 13 E C -1.158 175.494 176.600 0.088 0.000 0.898 13 E CA -0.366 56.096 56.400 0.103 0.000 0.803 13 E CB 1.522 31.327 29.700 0.175 0.000 1.286 13 E HN 0.350 nan 8.360 nan 0.000 0.401 14 S N 5.648 121.332 115.700 -0.026 0.000 2.564 14 S HA 0.293 4.773 4.470 0.017 0.000 0.278 14 S C -1.910 172.218 174.600 -0.787 0.000 1.333 14 S CA -0.808 57.200 58.200 -0.321 0.000 1.048 14 S CB 0.972 64.095 63.200 -0.128 0.000 0.900 14 S HN 0.505 nan 8.310 nan 0.000 0.505 15 P HA 0.220 nan 4.420 nan 0.000 0.262 15 P C -0.186 176.548 177.300 -0.944 0.000 1.651 15 P CA -0.125 62.246 63.100 -1.214 0.000 1.119 15 P CB -0.042 30.727 31.700 -1.551 0.000 1.552 16 Y N -0.033 120.006 120.300 -0.435 0.000 2.153 16 Y HA 0.026 4.586 4.550 0.016 0.000 0.289 16 Y C 1.403 177.122 175.900 -0.301 0.000 1.127 16 Y CA 0.948 58.899 58.100 -0.248 0.000 1.131 16 Y CB -0.277 38.119 38.460 -0.106 0.000 0.995 16 Y HN -0.247 nan 8.280 nan 0.000 0.505 17 V N 1.449 121.302 119.914 -0.102 0.000 2.567 17 V HA 0.353 4.483 4.120 0.017 0.000 0.298 17 V C -0.693 175.329 176.094 -0.119 0.000 1.047 17 V CA -0.888 61.323 62.300 -0.148 0.000 0.880 17 V CB 1.585 33.307 31.823 -0.169 0.000 1.009 17 V HN 0.111 nan 8.190 nan 0.000 0.429 18 M N 4.361 123.911 119.600 -0.084 0.000 2.550 18 M HA 0.619 5.109 4.480 0.017 0.000 0.292 18 M C -0.707 175.637 176.300 0.074 0.000 1.221 18 M CA -0.583 54.703 55.300 -0.023 0.000 0.873 18 M CB 2.739 35.306 32.600 -0.056 0.000 1.727 18 M HN 0.407 nan 8.290 nan 0.000 0.459 19 M N 1.998 121.612 119.600 0.023 0.000 2.200 19 M HA 0.255 4.745 4.480 0.017 0.000 0.355 19 M C -0.087 176.191 176.300 -0.036 0.000 1.283 19 M CA 0.064 55.316 55.300 -0.081 0.000 1.124 19 M CB 0.578 32.902 32.600 -0.459 0.000 1.625 19 M HN 0.506 nan 8.290 nan 0.000 0.463 20 K N 2.025 122.447 120.400 0.037 0.000 2.380 20 K HA 0.060 4.391 4.320 0.017 0.000 0.267 20 K C 1.377 178.108 176.600 0.218 0.000 0.990 20 K CA 0.151 56.508 56.287 0.116 0.000 0.946 20 K CB 0.458 33.016 32.500 0.098 0.000 0.937 20 K HN 0.714 nan 8.250 nan 0.000 0.491 21 K N 2.004 122.503 120.400 0.164 0.000 2.034 21 K HA -0.221 4.109 4.320 0.017 0.000 0.214 21 K C 1.101 177.788 176.600 0.146 0.000 1.051 21 K CA 2.480 58.864 56.287 0.161 0.000 0.931 21 K CB -1.158 nan 32.500 nan 0.000 0.715 21 K HN 0.884 nan 8.250 nan 0.000 0.446 22 N N 0.209 118.951 118.700 0.069 0.000 2.558 22 N HA 0.006 4.756 4.740 0.017 0.000 0.281 22 N C 0.901 176.359 175.510 -0.087 0.000 1.219 22 N CA 0.224 53.246 53.050 -0.046 0.000 0.942 22 N CB -0.226 38.243 38.487 -0.030 0.000 1.241 22 N HN 0.698 nan 8.380 nan 0.000 0.511 23 H N -1.483 117.564 119.070 -0.039 0.000 2.422 23 H HA -0.108 4.458 4.556 0.017 0.000 0.298 23 H C 1.487 176.769 175.328 -0.076 0.000 1.098 23 H CA 1.691 57.690 56.048 -0.080 0.000 1.315 23 H CB -0.697 29.003 29.762 -0.103 0.000 1.382 23 H HN 0.536 nan 8.280 nan 0.000 0.523 24 E N 1.537 121.413 120.200 -0.541 0.000 2.209 24 E HA -0.055 4.305 4.350 0.017 0.000 0.196 24 E C 2.357 178.870 176.600 -0.144 0.000 0.993 24 E CA 2.333 58.554 56.400 -0.297 0.000 0.819 24 E CB -1.009 nan 29.700 nan 0.000 0.745 24 E HN 0.780 nan 8.360 nan 0.000 0.477 25 M N -0.309 119.216 119.600 -0.126 0.000 2.431 25 M HA 0.619 5.109 4.480 0.017 0.000 0.237 25 M C 0.954 177.220 176.300 -0.057 0.000 1.130 25 M CA 0.257 55.512 55.300 -0.076 0.000 1.002 25 M CB -0.543 32.018 32.600 -0.065 0.000 1.524 25 M HN 0.280 nan 8.290 nan 0.000 0.482 26 L N 0.040 121.227 121.223 -0.061 0.000 2.313 26 L HA 0.949 5.299 4.340 0.017 0.000 0.268 26 L C 0.371 177.202 176.870 -0.065 0.000 1.010 26 L CA -0.761 54.045 54.840 -0.056 0.000 0.814 26 L CB 1.658 43.683 42.059 -0.056 0.000 1.304 26 L HN 0.440 nan 8.230 nan 0.000 0.441 27 E N -0.235 119.927 120.200 -0.063 0.000 2.369 27 E HA 0.669 5.029 4.350 0.017 0.000 0.270 27 E C 0.176 176.737 176.600 -0.065 0.000 0.909 27 E CA -0.352 56.012 56.400 -0.060 0.000 0.775 27 E CB 1.459 nan 29.700 nan 0.000 1.270 27 E HN 1.090 nan 8.360 nan 0.000 0.445 28 G N 1.128 109.900 108.800 -0.048 0.000 2.582 28 G HA2 -0.353 3.617 3.960 0.017 0.000 0.288 28 G HA3 -0.353 3.617 3.960 0.017 0.000 0.288 28 G C 0.903 175.797 174.900 -0.010 0.000 1.247 28 G CA 0.683 45.771 45.100 -0.019 0.000 0.972 28 G HN 0.943 nan 8.290 nan 0.000 0.557 29 N N 1.573 120.285 118.700 0.019 0.000 2.364 29 N HA 0.029 4.779 4.740 0.017 0.000 0.183 29 N C 2.320 177.864 175.510 0.056 0.000 1.022 29 N CA 2.232 55.344 53.050 0.105 0.000 0.883 29 N CB -0.701 37.794 38.487 0.014 0.000 0.965 29 N HN 1.026 nan 8.380 nan 0.000 0.438 30 E N 1.416 121.600 120.200 -0.026 0.000 2.333 30 E HA -0.097 4.263 4.350 0.017 0.000 0.198 30 E C 1.918 178.460 176.600 -0.097 0.000 1.007 30 E CA 0.814 57.194 56.400 -0.033 0.000 0.845 30 E CB -0.712 28.968 29.700 -0.033 0.000 0.766 30 E HN 0.481 nan 8.360 nan 0.000 0.507 31 R N -1.330 119.007 120.500 -0.272 0.000 2.235 31 R HA 0.082 4.432 4.340 0.017 0.000 0.213 31 R C -0.097 175.904 176.300 -0.500 0.000 1.059 31 R CA 0.560 56.392 56.100 -0.447 0.000 0.997 31 R CB -0.070 29.781 30.300 -0.749 0.000 0.884 31 R HN 0.506 nan 8.270 nan 0.000 0.462 32 Y N 0.330 120.645 120.300 0.025 0.000 2.528 32 Y HA 0.337 4.897 4.550 0.017 0.000 0.335 32 Y C 0.137 176.040 175.900 0.006 0.000 1.093 32 Y CA -1.559 56.539 58.100 -0.002 0.000 1.134 32 Y CB 1.256 39.705 38.460 -0.018 0.000 1.253 32 Y HN -0.013 nan 8.280 nan 0.000 0.478 33 E N -0.065 120.216 120.200 0.134 0.000 2.412 33 E HA 0.801 5.161 4.350 0.017 0.000 0.279 33 E C -0.794 175.620 176.600 -0.311 0.000 0.984 33 E CA -1.161 55.259 56.400 0.033 0.000 0.788 33 E CB 2.532 32.341 29.700 0.183 0.000 1.277 33 E HN 0.941 nan 8.360 nan 0.000 0.455 34 G N 0.142 108.461 108.800 -0.802 0.000 2.359 34 G HA2 -0.113 3.857 3.960 0.017 0.000 0.314 34 G HA3 -0.113 3.857 3.960 0.017 0.000 0.314 34 G C -0.610 173.508 174.900 -1.304 0.000 1.364 34 G CA -0.317 43.816 45.100 -1.612 0.000 0.978 34 G HN 0.624 nan 8.290 nan 0.000 0.615 35 Y N -0.053 119.401 120.300 -1.410 0.000 2.114 35 Y HA -0.152 4.409 4.550 0.017 0.000 0.282 35 Y C 2.962 178.769 175.900 -0.156 0.000 1.165 35 Y CA 3.136 60.940 58.100 -0.494 0.000 1.148 35 Y CB -0.407 38.036 38.460 -0.029 0.000 0.972 35 Y HN 0.552 nan 8.280 nan 0.000 0.504 36 C N -1.022 118.348 119.300 0.117 0.000 2.448 36 C HA -0.049 4.421 4.460 0.017 0.000 0.280 36 C C 2.746 177.682 174.990 -0.090 0.000 1.398 36 C CA 0.752 59.792 59.018 0.036 0.000 1.774 36 C CB -1.140 26.656 27.740 0.094 0.000 1.888 36 C HN 0.502 nan 8.230 nan 0.000 0.519 37 V N 1.045 120.895 119.914 -0.106 0.000 2.379 37 V HA -0.158 3.972 4.120 0.017 0.000 0.245 37 V C 2.095 178.182 176.094 -0.012 0.000 1.044 37 V CA 2.070 64.352 62.300 -0.030 0.000 1.036 37 V CB -0.575 31.245 31.823 -0.004 0.000 0.664 37 V HN 0.437 nan 8.190 nan 0.000 0.453 38 D N -0.066 120.310 120.400 -0.040 0.000 2.117 38 D HA -0.116 4.534 4.640 0.017 0.000 0.198 38 D C 1.941 178.178 176.300 -0.106 0.000 0.982 38 D CA 0.976 54.974 54.000 -0.003 0.000 0.828 38 D CB -0.244 40.611 40.800 0.093 0.000 0.967 38 D HN 0.321 nan 8.370 nan 0.000 0.464 39 L N 1.030 122.115 121.223 -0.231 0.000 2.046 39 L HA -0.055 4.295 4.340 0.017 0.000 0.208 39 L C 2.096 178.839 176.870 -0.212 0.000 1.077 39 L CA 1.743 56.418 54.840 -0.275 0.000 0.747 39 L CB -0.877 40.936 42.059 -0.409 0.000 0.896 39 L HN -0.030 nan 8.230 nan 0.000 0.432 40 A N -0.340 122.357 122.820 -0.206 0.000 1.908 40 A HA -0.166 4.164 4.320 0.017 0.000 0.218 40 A C 2.471 179.822 177.584 -0.388 0.000 1.181 40 A CA 2.089 53.947 52.037 -0.299 0.000 0.627 40 A CB -1.261 17.572 19.000 -0.278 0.000 0.818 40 A HN 0.599 nan 8.150 nan 0.000 0.445 41 A N -0.681 122.041 122.820 -0.164 0.000 1.902 41 A HA -0.154 4.176 4.320 0.017 0.000 0.217 41 A C 1.993 179.515 177.584 -0.102 0.000 1.181 41 A CA 1.732 53.750 52.037 -0.033 0.000 0.623 41 A CB -0.409 18.643 19.000 0.087 0.000 0.818 41 A HN 0.479 nan 8.150 nan 0.000 0.443 42 E N -0.105 120.042 120.200 -0.090 0.000 2.047 42 E HA -0.126 4.234 4.350 0.017 0.000 0.191 42 E C 2.087 178.676 176.600 -0.019 0.000 0.987 42 E CA 0.852 57.235 56.400 -0.028 0.000 0.799 42 E CB -0.366 29.341 29.700 0.011 0.000 0.752 42 E HN 0.531 nan 8.360 nan 0.000 0.449 43 I N 1.197 121.703 120.570 -0.107 0.000 2.179 43 I HA -0.227 3.953 4.170 0.017 0.000 0.242 43 I C 2.421 178.327 176.117 -0.352 0.000 1.088 43 I CA 1.142 62.371 61.300 -0.119 0.000 1.357 43 I CB -1.419 36.530 38.000 -0.085 0.000 1.051 43 I HN -0.048 nan 8.210 nan 0.000 0.409 44 A N 0.986 123.438 122.820 -0.614 0.000 1.933 44 A HA -0.238 4.092 4.320 0.017 0.000 0.218 44 A C 2.659 179.822 177.584 -0.701 0.000 1.175 44 A CA 2.691 53.992 52.037 -1.227 0.000 0.628 44 A CB -0.868 17.667 19.000 -0.776 0.000 0.814 44 A HN 0.433 nan 8.150 nan 0.000 0.444 45 K N -0.727 119.448 120.400 -0.374 0.000 2.002 45 K HA -0.202 4.128 4.320 0.017 0.000 0.209 45 K C 1.955 178.359 176.600 -0.327 0.000 1.048 45 K CA 1.801 57.904 56.287 -0.308 0.000 0.930 45 K CB -1.305 31.012 32.500 -0.305 0.000 0.714 45 K HN 0.777 nan 8.250 nan 0.000 0.438 46 H N -0.923 118.038 119.070 -0.183 0.000 2.457 46 H HA 0.006 4.572 4.556 0.017 0.000 0.294 46 H C 2.070 177.328 175.328 -0.117 0.000 1.064 46 H CA 1.446 57.422 56.048 -0.121 0.000 1.330 46 H CB -0.193 29.516 29.762 -0.088 0.000 1.395 46 H HN 0.534 nan 8.280 nan 0.000 0.541 47 C N -0.208 119.033 119.300 -0.098 0.000 2.696 47 C HA 0.262 4.732 4.460 0.017 0.000 0.264 47 C C 1.601 176.569 174.990 -0.037 0.000 1.288 47 C CA 0.536 59.534 59.018 -0.034 0.000 1.717 47 C CB -0.528 27.258 27.740 0.077 0.000 1.893 47 C HN 0.783 nan 8.230 nan 0.000 0.577 48 G N 1.801 110.499 108.800 -0.170 0.000 2.272 48 G HA2 -0.227 3.743 3.960 0.017 0.000 0.280 48 G HA3 -0.227 3.743 3.960 0.017 0.000 0.280 48 G C -0.339 174.584 174.900 0.038 0.000 1.067 48 G CA 0.534 45.590 45.100 -0.074 0.000 0.902 48 G HN 0.740 nan 8.290 nan 0.000 0.500 49 F N -1.877 118.101 119.950 0.047 0.000 2.588 49 F HA 0.879 5.416 4.527 0.017 0.000 0.314 49 F C -0.160 175.721 175.800 0.134 0.000 1.069 49 F CA -2.554 55.486 58.000 0.068 0.000 0.931 49 F CB 1.217 40.249 39.000 0.054 0.000 1.260 49 F HN 0.019 nan 8.300 nan 0.000 0.465 50 K N 1.426 122.089 120.400 0.438 0.000 2.098 50 K HA 0.540 4.870 4.320 0.017 0.000 0.261 50 K C -1.548 175.342 176.600 0.482 0.000 0.987 50 K CA -0.729 55.758 56.287 0.333 0.000 0.916 50 K CB 1.620 34.200 32.500 0.133 0.000 1.039 50 K HN 0.818 nan 8.250 nan 0.000 0.455 51 Y N -1.520 118.901 120.300 0.202 0.000 2.655 51 Y HA 0.530 5.090 4.550 0.017 0.000 0.336 51 Y C -1.371 174.583 175.900 0.090 0.000 1.154 51 Y CA -1.438 56.757 58.100 0.157 0.000 1.055 51 Y CB 1.323 39.934 38.460 0.253 0.000 1.295 51 Y HN 0.368 nan 8.280 nan 0.000 0.465 52 K N 2.608 123.088 120.400 0.134 0.000 2.507 52 K HA 0.539 4.869 4.320 0.017 0.000 0.252 52 K C -1.851 174.837 176.600 0.147 0.000 0.943 52 K CA -0.580 55.737 56.287 0.051 0.000 0.808 52 K CB 1.270 33.788 32.500 0.029 0.000 1.142 52 K HN 0.896 nan 8.250 nan 0.000 0.426 53 L N 3.752 125.073 121.223 0.164 0.000 2.367 53 L HA 0.293 4.643 4.340 0.017 0.000 0.275 53 L C 0.284 177.183 176.870 0.049 0.000 1.129 53 L CA -0.194 54.719 54.840 0.122 0.000 0.839 53 L CB 1.135 43.268 42.059 0.124 0.000 1.133 53 L HN 0.760 nan 8.230 nan 0.000 0.453 54 T N 0.767 115.305 114.554 -0.026 0.000 2.886 54 T HA 0.542 4.902 4.350 0.017 0.000 0.292 54 T C -0.415 174.220 174.700 -0.109 0.000 1.012 54 T CA -0.855 61.223 62.100 -0.035 0.000 0.982 54 T CB 1.638 70.500 68.868 -0.009 0.000 1.018 54 T HN 0.159 nan 8.240 nan 0.000 0.451 55 I N 3.530 124.031 120.570 -0.114 0.000 2.396 55 I HA 0.182 4.362 4.170 0.017 0.000 0.289 55 I C 1.178 177.241 176.117 -0.090 0.000 1.056 55 I CA -0.957 60.258 61.300 -0.142 0.000 1.365 55 I CB 0.984 38.908 38.000 -0.126 0.000 1.407 55 I HN 0.692 nan 8.210 nan 0.000 0.509 56 V N 8.053 127.902 119.914 -0.108 0.000 2.678 56 V HA -0.058 4.072 4.120 0.017 0.000 0.304 56 V C 1.700 177.764 176.094 -0.050 0.000 1.086 56 V CA 1.078 63.330 62.300 -0.080 0.000 1.246 56 V CB 0.755 32.512 31.823 -0.110 0.000 0.861 56 V HN 1.052 nan 8.190 nan 0.000 0.491 57 G N 5.250 114.035 108.800 -0.025 0.000 2.513 57 G HA2 -0.286 3.684 3.960 0.017 0.000 0.219 57 G HA3 -0.286 3.684 3.960 0.017 0.000 0.219 57 G C 0.876 175.773 174.900 -0.006 0.000 1.160 57 G CA 1.024 46.118 45.100 -0.010 0.000 0.767 57 G HN 1.054 nan 8.290 nan 0.000 0.571 58 D N -0.759 119.640 120.400 -0.002 0.000 2.328 58 D HA 0.246 4.896 4.640 0.017 0.000 0.221 58 D C 1.664 177.964 176.300 0.001 0.000 1.072 58 D CA 0.460 54.464 54.000 0.007 0.000 0.850 58 D CB -0.639 40.175 40.800 0.024 0.000 0.922 58 D HN 0.540 nan 8.370 nan 0.000 0.516 59 G N 0.335 109.119 108.800 -0.027 0.000 2.203 59 G HA2 -0.346 3.624 3.960 0.017 0.000 0.263 59 G HA3 -0.346 3.624 3.960 0.017 0.000 0.263 59 G C 0.073 174.944 174.900 -0.049 0.000 1.012 59 G CA 0.622 45.694 45.100 -0.048 0.000 0.749 59 G HN 0.503 nan 8.290 nan 0.000 0.512 60 K N -1.731 118.649 120.400 -0.033 0.000 2.221 60 K HA 0.613 4.943 4.320 0.017 0.000 0.243 60 K C 0.637 177.217 176.600 -0.033 0.000 0.968 60 K CA -1.079 55.226 56.287 0.030 0.000 0.846 60 K CB 1.125 33.682 32.500 0.095 0.000 1.141 60 K HN -0.002 nan 8.250 nan 0.000 0.434 61 Y N 0.450 120.782 120.300 0.054 0.000 2.176 61 Y HA 0.089 4.649 4.550 0.017 0.000 0.291 61 Y C 1.115 177.069 175.900 0.090 0.000 1.122 61 Y CA 1.098 59.227 58.100 0.049 0.000 1.128 61 Y CB 0.495 38.983 38.460 0.046 0.000 1.005 61 Y HN 0.781 nan 8.280 nan 0.000 0.509 62 G N -0.775 108.207 108.800 0.304 0.000 2.177 62 G HA2 0.493 4.463 3.960 0.017 0.000 0.202 62 G HA3 0.493 4.463 3.960 0.017 0.000 0.202 62 G C -1.748 173.388 174.900 0.393 0.000 1.581 62 G CA -0.450 44.844 45.100 0.324 0.000 0.983 62 G HN 0.431 nan 8.290 nan 0.000 0.689 63 A N 2.373 125.401 122.820 0.347 0.000 2.587 63 A HA 0.939 5.269 4.320 0.017 0.000 0.293 63 A C -0.355 177.115 177.584 -0.190 0.000 1.087 63 A CA -0.797 51.321 52.037 0.135 0.000 0.692 63 A CB 1.871 20.900 19.000 0.048 0.000 1.291 63 A HN 1.051 nan 8.150 nan 0.000 0.407 64 R N 1.359 121.426 120.500 -0.723 0.000 2.294 64 R HA 0.247 4.597 4.340 0.017 0.000 0.319 64 R C -1.043 174.981 176.300 -0.460 0.000 0.984 64 R CA -0.509 54.991 56.100 -1.000 0.000 0.861 64 R CB 0.841 30.128 30.300 -1.689 0.000 1.104 64 R HN 0.852 nan 8.270 nan 0.000 0.451 65 D N 3.521 123.736 120.400 -0.308 0.000 2.401 65 D HA -0.014 4.636 4.640 0.017 0.000 0.254 65 D C 0.740 176.941 176.300 -0.165 0.000 1.192 65 D CA 0.252 54.149 54.000 -0.171 0.000 0.885 65 D CB 1.406 42.143 40.800 -0.106 0.000 1.147 65 D HN 0.699 nan 8.370 nan 0.000 0.478 66 A N 4.440 127.185 122.820 -0.125 0.000 2.076 66 A HA -0.180 4.150 4.320 0.017 0.000 0.220 66 A C 1.564 179.107 177.584 -0.068 0.000 1.160 66 A CA 1.256 53.235 52.037 -0.096 0.000 0.653 66 A CB 0.103 19.064 19.000 -0.064 0.000 0.801 66 A HN 0.633 nan 8.150 nan 0.000 0.455 67 D N -1.468 118.896 120.400 -0.060 0.000 2.490 67 D HA -0.044 4.606 4.640 0.017 0.000 0.244 67 D C 2.119 178.396 176.300 -0.038 0.000 0.979 67 D CA 1.842 55.818 54.000 -0.040 0.000 0.924 67 D CB -0.375 40.407 40.800 -0.030 0.000 1.075 67 D HN 0.585 nan 8.370 nan 0.000 0.488 68 T N -1.389 113.138 114.554 -0.045 0.000 3.057 68 T HA 0.036 4.396 4.350 0.017 0.000 0.254 68 T C 0.905 175.586 174.700 -0.033 0.000 1.094 68 T CA 0.118 62.198 62.100 -0.033 0.000 1.088 68 T CB 0.357 69.207 68.868 -0.031 0.000 0.934 68 T HN -0.172 nan 8.240 nan 0.000 0.497 69 K N 0.492 120.847 120.400 -0.075 0.000 3.281 69 K HA -0.112 4.218 4.320 0.017 0.000 0.295 69 K C -0.196 176.352 176.600 -0.088 0.000 1.233 69 K CA 0.372 56.593 56.287 -0.109 0.000 0.866 69 K CB -2.660 29.819 32.500 -0.036 0.000 1.265 69 K HN 0.587 nan 8.250 nan 0.000 0.482 70 I N 0.558 121.096 120.570 -0.052 0.000 2.365 70 I HA 0.155 4.335 4.170 0.017 0.000 0.291 70 I C 0.654 176.808 176.117 0.060 0.000 1.004 70 I CA -0.612 60.742 61.300 0.091 0.000 1.311 70 I CB 0.444 38.466 38.000 0.037 0.000 1.401 70 I HN -0.036 nan 8.210 nan 0.000 0.491 71 W N 6.153 127.621 121.300 0.280 0.000 2.315 71 W HA 0.217 4.887 4.660 0.017 0.000 0.316 71 W C 0.422 177.070 176.519 0.216 0.000 1.211 71 W CA -0.134 57.327 57.345 0.194 0.000 1.201 71 W CB 0.641 30.160 29.460 0.097 0.000 1.184 71 W HN 0.521 nan 8.180 nan 0.000 0.544 72 N N 1.390 120.310 118.700 0.367 0.000 2.813 72 N HA 0.794 5.544 4.740 0.017 0.000 0.320 72 N C 0.541 176.189 175.510 0.230 0.000 1.315 72 N CA 0.002 53.197 53.050 0.242 0.000 0.871 72 N CB 0.006 38.577 38.487 0.139 0.000 1.241 72 N HN 0.694 nan 8.380 nan 0.000 0.602 73 G N -0.747 108.138 108.800 0.142 0.000 2.641 73 G HA2 -0.310 3.660 3.960 0.017 0.000 0.254 73 G HA3 -0.310 3.660 3.960 0.017 0.000 0.254 73 G C 0.618 175.553 174.900 0.058 0.000 1.315 73 G CA 0.499 45.654 45.100 0.092 0.000 0.907 73 G HN 0.672 nan 8.290 nan 0.000 0.572 74 M N -0.551 119.052 119.600 0.005 0.000 2.213 74 M HA -0.087 4.403 4.480 0.017 0.000 0.263 74 M C 2.766 179.041 176.300 -0.042 0.000 1.062 74 M CA 1.884 57.161 55.300 -0.037 0.000 1.105 74 M CB -0.492 32.062 32.600 -0.077 0.000 1.385 74 M HN 0.371 nan 8.290 nan 0.000 0.417 75 V N 0.242 120.147 119.914 -0.015 0.000 2.295 75 V HA -0.197 3.933 4.120 0.017 0.000 0.246 75 V C 2.586 178.593 176.094 -0.146 0.000 1.049 75 V CA 2.222 64.439 62.300 -0.137 0.000 1.024 75 V CB -1.609 30.128 31.823 -0.144 0.000 0.648 75 V HN 0.619 nan 8.190 nan 0.000 0.447 76 G N -0.534 108.308 108.800 0.070 0.000 2.418 76 G HA2 -0.219 3.751 3.960 0.017 0.000 0.217 76 G HA3 -0.219 3.751 3.960 0.017 0.000 0.217 76 G C 1.439 176.416 174.900 0.129 0.000 1.158 76 G CA 0.773 45.986 45.100 0.188 0.000 0.771 76 G HN 0.576 nan 8.290 nan 0.000 0.545 77 E N 0.096 120.338 120.200 0.070 0.000 2.153 77 E HA -0.061 4.299 4.350 0.017 0.000 0.194 77 E C 2.544 179.123 176.600 -0.035 0.000 0.988 77 E CA 0.544 56.969 56.400 0.041 0.000 0.811 77 E CB -0.151 29.550 29.700 0.003 0.000 0.746 77 E HN 0.431 nan 8.360 nan 0.000 0.466 78 L N 0.341 121.493 121.223 -0.119 0.000 2.068 78 L HA -0.120 4.230 4.340 0.017 0.000 0.204 78 L C 2.537 179.267 176.870 -0.235 0.000 1.076 78 L CA 0.514 55.248 54.840 -0.177 0.000 0.753 78 L CB -0.418 41.500 42.059 -0.235 0.000 0.910 78 L HN -0.007 nan 8.230 nan 0.000 0.439 79 V N -0.808 118.889 119.914 -0.363 0.000 2.332 79 V HA -0.303 3.827 4.120 0.017 0.000 0.248 79 V C 1.738 177.503 176.094 -0.548 0.000 1.055 79 V CA 1.831 63.799 62.300 -0.554 0.000 1.038 79 V CB -0.632 30.677 31.823 -0.856 0.000 0.651 79 V HN 0.378 nan 8.190 nan 0.000 0.450 80 Y N 0.118 120.398 120.300 -0.035 0.000 2.493 80 Y HA 0.474 5.034 4.550 0.016 0.000 0.275 80 Y C 1.760 177.645 175.900 -0.025 0.000 1.183 80 Y CA -0.014 58.078 58.100 -0.013 0.000 1.258 80 Y CB -0.260 38.206 38.460 0.011 0.000 1.108 80 Y HN 0.298 nan 8.280 nan 0.000 0.521 81 G N 0.348 109.159 108.800 0.018 0.000 2.176 81 G HA2 -0.304 3.666 3.960 0.017 0.000 0.252 81 G HA3 -0.304 3.666 3.960 0.017 0.000 0.252 81 G C 1.230 176.137 174.900 0.011 0.000 1.024 81 G CA 0.444 45.544 45.100 -0.000 0.000 0.755 81 G HN 0.246 nan 8.290 nan 0.000 0.507 82 K N -0.496 119.919 120.400 0.025 0.000 2.361 82 K HA 0.524 4.854 4.320 0.017 0.000 0.196 82 K C 1.178 177.772 176.600 -0.011 0.000 1.039 82 K CA 1.213 57.511 56.287 0.018 0.000 1.001 82 K CB 0.397 32.920 32.500 0.039 0.000 0.795 82 K HN 1.150 nan 8.250 nan 0.000 0.495 83 A N 0.690 123.490 122.820 -0.033 0.000 2.539 83 A HA 0.452 4.782 4.320 0.017 0.000 0.296 83 A C -0.486 177.049 177.584 -0.082 0.000 1.073 83 A CA -0.644 51.360 52.037 -0.054 0.000 0.700 83 A CB 1.225 20.189 19.000 -0.060 0.000 1.296 83 A HN -0.067 nan 8.150 nan 0.000 0.405 84 D N -0.004 120.338 120.400 -0.098 0.000 2.327 84 D HA 0.215 4.865 4.640 0.017 0.000 0.205 84 D C 0.078 176.285 176.300 -0.155 0.000 0.989 84 D CA 1.139 55.061 54.000 -0.130 0.000 0.873 84 D CB 0.787 41.495 40.800 -0.154 0.000 0.955 84 D HN 0.484 nan 8.370 nan 0.000 0.515 85 I N -0.408 120.076 120.570 -0.142 0.000 2.882 85 I HA 0.410 4.590 4.170 0.017 0.000 0.298 85 I C -2.098 173.953 176.117 -0.111 0.000 1.462 85 I CA -0.791 60.425 61.300 -0.140 0.000 1.000 85 I CB 2.071 39.974 38.000 -0.161 0.000 1.340 85 I HN -0.205 nan 8.210 nan 0.000 0.462 86 A N 7.728 130.487 122.820 -0.102 0.000 2.304 86 A HA 0.790 5.120 4.320 0.017 0.000 0.314 86 A C -1.063 176.500 177.584 -0.035 0.000 1.187 86 A CA -0.405 51.585 52.037 -0.077 0.000 0.810 86 A CB 0.660 19.607 19.000 -0.087 0.000 1.183 86 A HN 0.549 nan 8.150 nan 0.000 0.487 87 I N 2.687 123.229 120.570 -0.047 0.000 2.464 87 I HA 0.593 4.773 4.170 0.017 0.000 0.277 87 I C 0.255 176.346 176.117 -0.042 0.000 1.040 87 I CA 0.097 61.370 61.300 -0.044 0.000 1.153 87 I CB 1.085 39.026 38.000 -0.097 0.000 1.274 87 I HN 0.800 nan 8.210 nan 0.000 0.469 88 A N 7.573 130.408 122.820 0.025 0.000 2.536 88 A HA 0.710 5.040 4.320 0.017 0.000 0.293 88 A C -2.787 174.765 177.584 -0.054 0.000 1.119 88 A CA -0.871 51.138 52.037 -0.047 0.000 0.654 88 A CB 1.219 20.137 19.000 -0.136 0.000 1.291 88 A HN 0.324 nan 8.150 nan 0.000 0.439 89 P HA 0.284 nan 4.420 nan 0.000 0.230 89 P C -0.860 175.983 177.300 -0.762 0.000 1.791 89 P CA 0.182 62.532 63.100 -1.251 0.000 1.020 89 P CB -0.391 30.184 31.700 -1.876 0.000 1.977 90 L N 2.189 123.297 121.223 -0.192 0.000 2.257 90 L HA 0.311 4.661 4.340 0.017 0.000 0.290 90 L C 0.122 177.105 176.870 0.187 0.000 1.044 90 L CA 0.114 55.035 54.840 0.136 0.000 0.810 90 L CB 0.734 42.955 42.059 0.270 0.000 1.193 90 L HN -0.032 nan 8.230 nan 0.000 0.425 91 T N 6.342 120.986 114.554 0.150 0.000 2.870 91 T HA 0.302 4.662 4.350 0.017 0.000 0.300 91 T C 0.547 175.092 174.700 -0.257 0.000 0.989 91 T CA 0.050 62.170 62.100 0.033 0.000 1.139 91 T CB 0.008 68.873 68.868 -0.005 0.000 0.920 91 T HN 0.397 nan 8.240 nan 0.000 0.537 92 I N 4.503 124.744 120.570 -0.549 0.000 2.436 92 I HA 0.209 4.389 4.170 0.017 0.000 0.289 92 I C 1.105 176.930 176.117 -0.487 0.000 1.083 92 I CA -0.027 60.656 61.300 -1.027 0.000 1.372 92 I CB 0.112 37.610 38.000 -0.836 0.000 1.408 92 I HN 0.715 nan 8.210 nan 0.000 0.516 93 T N 2.761 117.113 114.554 -0.337 0.000 2.896 93 T HA 0.328 4.688 4.350 0.017 0.000 0.297 93 T C 0.466 175.154 174.700 -0.019 0.000 1.108 93 T CA -0.894 61.142 62.100 -0.108 0.000 1.004 93 T CB 1.865 70.728 68.868 -0.008 0.000 1.159 93 T HN 0.359 nan 8.240 nan 0.000 0.499 94 L N 2.604 123.829 121.223 0.003 0.000 1.989 94 L HA -0.030 4.320 4.340 0.017 0.000 0.211 94 L C 2.721 179.642 176.870 0.086 0.000 1.071 94 L CA 2.638 57.498 54.840 0.034 0.000 0.749 94 L CB -0.956 41.114 42.059 0.019 0.000 0.890 94 L HN 0.799 nan 8.230 nan 0.000 0.431 95 V N -2.432 117.555 119.914 0.122 0.000 2.490 95 V HA -0.236 3.894 4.120 0.017 0.000 0.250 95 V C 2.547 178.790 176.094 0.248 0.000 1.061 95 V CA 1.946 64.374 62.300 0.213 0.000 1.064 95 V CB -1.045 30.939 31.823 0.267 0.000 0.670 95 V HN 0.487 nan 8.190 nan 0.000 0.461 96 R N 0.227 120.842 120.500 0.192 0.000 2.075 96 R HA -0.027 4.323 4.340 0.017 0.000 0.226 96 R C 2.390 178.737 176.300 0.079 0.000 1.114 96 R CA 1.300 57.438 56.100 0.062 0.000 0.972 96 R CB -0.349 30.106 30.300 0.258 0.000 0.869 96 R HN 0.558 nan 8.270 nan 0.000 0.437 97 E N 1.394 121.720 120.200 0.211 0.000 2.267 97 E HA -0.187 4.173 4.350 0.017 0.000 0.197 97 E C 1.153 177.784 176.600 0.053 0.000 0.998 97 E CA 1.296 57.808 56.400 0.187 0.000 0.830 97 E CB 0.097 29.890 29.700 0.156 0.000 0.751 97 E HN 0.330 nan 8.360 nan 0.000 0.491 98 E N -0.988 119.236 120.200 0.039 0.000 2.285 98 E HA -0.079 4.281 4.350 0.017 0.000 0.194 98 E C 1.665 178.245 176.600 -0.033 0.000 0.997 98 E CA 1.109 57.523 56.400 0.023 0.000 0.845 98 E CB 0.388 30.131 29.700 0.072 0.000 0.782 98 E HN 0.368 nan 8.360 nan 0.000 0.491 99 V N -1.717 118.118 119.914 -0.131 0.000 3.612 99 V HA 0.285 4.415 4.120 0.017 0.000 0.268 99 V C 0.664 176.568 176.094 -0.317 0.000 1.365 99 V CA -0.348 61.805 62.300 -0.245 0.000 1.044 99 V CB -0.215 31.350 31.823 -0.430 0.000 0.820 99 V HN 0.113 nan 8.190 nan 0.000 0.444 100 I N -2.849 117.530 120.570 -0.319 0.000 3.174 100 I HA 0.749 4.929 4.170 0.017 0.000 0.313 100 I C -1.563 174.369 176.117 -0.308 0.000 1.155 100 I CA -0.812 60.269 61.300 -0.364 0.000 0.977 100 I CB 2.215 39.900 38.000 -0.525 0.000 1.248 100 I HN -0.199 nan 8.210 nan 0.000 0.453 101 D N 1.730 121.939 120.400 -0.318 0.000 2.181 101 D HA 0.572 5.222 4.640 0.017 0.000 0.248 101 D C -1.375 174.736 176.300 -0.316 0.000 1.020 101 D CA 0.240 54.120 54.000 -0.199 0.000 0.891 101 D CB 2.019 42.750 40.800 -0.116 0.000 1.187 101 D HN 0.297 nan 8.370 nan 0.000 0.443 102 F N 0.399 120.332 119.950 -0.028 0.000 2.551 102 F HA 0.234 4.771 4.527 0.017 0.000 0.316 102 F C 0.981 176.790 175.800 0.016 0.000 1.089 102 F CA -0.797 57.202 58.000 -0.003 0.000 0.915 102 F CB 1.620 40.615 39.000 -0.008 0.000 1.186 102 F HN 0.138 nan 8.300 nan 0.000 0.456 103 S N 2.397 118.256 115.700 0.264 0.000 2.634 103 S HA 0.409 4.889 4.470 0.017 0.000 0.261 103 S C -0.027 174.674 174.600 0.169 0.000 1.271 103 S CA -1.001 57.307 58.200 0.181 0.000 0.985 103 S CB 0.638 63.953 63.200 0.190 0.000 0.968 103 S HN 0.400 nan 8.310 nan 0.000 0.568 104 K N 1.910 122.379 120.400 0.115 0.000 2.380 104 K HA 0.245 4.575 4.320 0.017 0.000 0.267 104 K C -2.271 174.381 176.600 0.086 0.000 0.990 104 K CA -1.691 54.639 56.287 0.071 0.000 0.946 104 K CB -0.388 32.144 32.500 0.052 0.000 0.937 104 K HN 0.559 nan 8.250 nan 0.000 0.491 105 P HA -0.021 nan 4.420 nan 0.000 0.268 105 P C 0.081 177.394 177.300 0.022 0.000 1.204 105 P CA 0.131 63.187 63.100 -0.073 0.000 0.768 105 P CB 0.157 31.756 31.700 -0.170 0.000 0.842 106 F N 0.976 120.985 119.950 0.098 0.000 2.731 106 F HA 0.513 5.050 4.527 0.017 0.000 0.298 106 F C 0.557 176.435 175.800 0.130 0.000 1.106 106 F CA -0.466 57.613 58.000 0.131 0.000 1.329 106 F CB 0.202 39.321 39.000 0.197 0.000 1.100 106 F HN 0.122 nan 8.300 nan 0.000 0.592 107 M N 1.378 120.838 119.600 -0.233 0.000 2.413 107 M HA 0.441 4.931 4.480 0.017 0.000 0.287 107 M C -1.235 174.831 176.300 -0.391 0.000 1.186 107 M CA -0.631 54.557 55.300 -0.187 0.000 0.927 107 M CB 2.057 34.620 32.600 -0.061 0.000 1.715 107 M HN 0.103 nan 8.290 nan 0.000 0.478 108 S N 5.173 120.685 115.700 -0.314 0.000 2.617 108 S HA 0.927 5.407 4.470 0.017 0.000 0.283 108 S C -0.761 173.595 174.600 -0.406 0.000 1.189 108 S CA -0.675 57.320 58.200 -0.342 0.000 1.036 108 S CB 1.696 64.766 63.200 -0.217 0.000 1.014 108 S HN 0.844 nan 8.310 nan 0.000 0.522 109 L N -1.956 119.018 121.223 -0.415 0.000 2.999 109 L HA 0.996 5.346 4.340 0.017 0.000 0.274 109 L C -0.542 176.148 176.870 -0.301 0.000 1.044 109 L CA -0.524 54.097 54.840 -0.365 0.000 0.943 109 L CB 0.895 42.647 42.059 -0.512 0.000 1.522 109 L HN 1.075 nan 8.230 nan 0.000 0.400 110 G N 0.205 108.858 108.800 -0.245 0.000 2.698 110 G HA2 0.610 4.580 3.960 0.017 0.000 0.293 110 G HA3 0.610 4.580 3.960 0.017 0.000 0.293 110 G C -1.198 173.550 174.900 -0.254 0.000 1.437 110 G CA -0.809 44.136 45.100 -0.258 0.000 0.852 110 G HN 0.673 nan 8.290 nan 0.000 0.499 111 I N 1.601 121.953 120.570 -0.363 0.000 2.648 111 I HA 0.314 4.494 4.170 0.017 0.000 0.284 111 I C 0.933 176.914 176.117 -0.228 0.000 1.153 111 I CA 0.446 61.540 61.300 -0.343 0.000 1.426 111 I CB 1.102 38.746 38.000 -0.592 0.000 1.381 111 I HN 0.619 nan 8.210 nan 0.000 0.571 112 S N 6.135 121.753 115.700 -0.137 0.000 2.685 112 S HA 0.709 5.189 4.470 0.017 0.000 0.282 112 S C -0.787 173.784 174.600 -0.049 0.000 1.159 112 S CA -0.982 57.174 58.200 -0.073 0.000 0.833 112 S CB 1.755 64.933 63.200 -0.036 0.000 1.151 112 S HN 0.397 nan 8.310 nan 0.000 0.485 113 I N 1.451 122.008 120.570 -0.021 0.000 2.378 113 I HA 0.416 4.596 4.170 0.017 0.000 0.291 113 I C -0.401 175.725 176.117 0.015 0.000 0.992 113 I CA -0.507 60.782 61.300 -0.018 0.000 1.154 113 I CB 1.742 39.728 38.000 -0.024 0.000 1.315 113 I HN 0.631 nan 8.210 nan 0.000 0.448 114 M N 8.561 128.186 119.600 0.041 0.000 2.149 114 M HA 0.617 5.107 4.480 0.017 0.000 0.342 114 M C -1.137 175.210 176.300 0.079 0.000 1.068 114 M CA -0.522 54.833 55.300 0.092 0.000 0.991 114 M CB 1.253 33.962 32.600 0.182 0.000 1.596 114 M HN 0.624 nan 8.290 nan 0.000 0.439 115 I N 1.180 121.788 120.570 0.063 0.000 2.892 115 I HA 0.657 4.837 4.170 0.017 0.000 0.306 115 I C -1.019 175.135 176.117 0.062 0.000 1.078 115 I CA -1.212 60.119 61.300 0.052 0.000 1.032 115 I CB 1.803 39.819 38.000 0.027 0.000 1.229 115 I HN 0.577 nan 8.210 nan 0.000 0.435 116 K N 3.224 123.662 120.400 0.064 0.000 2.298 116 K HA 0.251 4.581 4.320 0.017 0.000 0.280 116 K C -0.468 176.158 176.600 0.043 0.000 1.032 116 K CA -0.020 56.302 56.287 0.059 0.000 0.958 116 K CB 0.677 33.216 32.500 0.064 0.000 0.978 116 K HN 0.576 nan 8.250 nan 0.000 0.472 117 K N 2.432 122.855 120.400 0.038 0.000 2.550 117 K HA 0.021 4.351 4.320 0.017 0.000 0.280 117 K C 0.801 177.417 176.600 0.026 0.000 0.987 117 K CA 1.337 57.642 56.287 0.030 0.000 1.048 117 K CB 0.077 32.593 32.500 0.026 0.000 0.879 117 K HN 0.931 nan 8.250 nan 0.000 0.491 118 G N 2.099 110.912 108.800 0.022 0.000 2.234 118 G HA2 -0.254 3.716 3.960 0.017 0.000 0.235 118 G HA3 -0.254 3.716 3.960 0.017 0.000 0.235 118 G C 0.240 175.151 174.900 0.018 0.000 0.997 118 G CA 0.048 45.159 45.100 0.019 0.000 0.623 118 G HN 0.588 nan 8.290 nan 0.000 0.514 119 T N 3.307 117.873 114.554 0.021 0.000 2.867 119 T HA 0.407 4.767 4.350 0.017 0.000 0.297 119 T C -1.753 172.952 174.700 0.008 0.000 0.989 119 T CA 0.226 62.337 62.100 0.018 0.000 1.159 119 T CB 1.255 70.136 68.868 0.021 0.000 0.928 119 T HN 0.087 nan 8.240 nan 0.000 0.538 120 P HA 0.227 nan 4.420 nan 0.000 0.246 120 P C -0.753 176.540 177.300 -0.012 0.000 1.675 120 P CA 0.158 63.257 63.100 -0.002 0.000 0.908 120 P CB -0.239 31.461 31.700 -0.001 0.000 1.890 121 I N 0.395 120.956 120.570 -0.014 0.000 2.569 121 I HA 0.283 4.463 4.170 0.017 0.000 0.290 121 I C 1.011 177.116 176.117 -0.021 0.000 1.088 121 I CA -0.688 60.595 61.300 -0.029 0.000 1.047 121 I CB 1.923 39.895 38.000 -0.048 0.000 1.237 121 I HN -0.004 nan 8.210 nan 0.000 0.421 122 E N 3.481 123.669 120.200 -0.021 0.000 2.572 122 E HA 0.404 4.764 4.350 0.017 0.000 0.220 122 E C 0.400 176.995 176.600 -0.008 0.000 0.945 122 E CA 0.614 57.008 56.400 -0.011 0.000 1.070 122 E CB 0.786 30.482 29.700 -0.007 0.000 1.090 122 E HN 0.739 nan 8.360 nan 0.000 0.506 123 S N -3.210 112.480 115.700 -0.017 0.000 2.636 123 S HA 0.677 5.157 4.470 0.017 0.000 0.268 123 S C 1.340 175.934 174.600 -0.009 0.000 1.159 123 S CA 0.100 58.300 58.200 0.001 0.000 0.815 123 S CB 0.938 64.145 63.200 0.012 0.000 1.130 123 S HN 0.895 nan 8.310 nan 0.000 0.471 124 A N 0.635 123.488 122.820 0.055 0.000 1.898 124 A HA 0.197 4.527 4.320 0.017 0.000 0.216 124 A C 2.298 179.900 177.584 0.031 0.000 1.181 124 A CA 2.325 54.417 52.037 0.092 0.000 0.620 124 A CB -2.021 17.203 19.000 0.375 0.000 0.819 124 A HN 1.438 nan 8.150 nan 0.000 0.442 125 E N 0.459 120.676 120.200 0.028 0.000 2.097 125 E HA -0.303 4.057 4.350 0.017 0.000 0.196 125 E C 1.599 178.177 176.600 -0.037 0.000 1.000 125 E CA 1.823 58.217 56.400 -0.010 0.000 0.804 125 E CB -0.999 28.690 29.700 -0.019 0.000 0.740 125 E HN 0.671 nan 8.360 nan 0.000 0.454 126 D N 0.196 120.567 120.400 -0.048 0.000 2.097 126 D HA -0.079 4.571 4.640 0.017 0.000 0.195 126 D C 2.104 178.339 176.300 -0.109 0.000 0.989 126 D CA 1.047 55.009 54.000 -0.063 0.000 0.827 126 D CB -0.335 40.432 40.800 -0.055 0.000 0.966 126 D HN 0.437 nan 8.370 nan 0.000 0.456 127 L N 0.925 122.031 121.223 -0.195 0.000 2.042 127 L HA -0.185 4.165 4.340 0.017 0.000 0.210 127 L C 2.514 179.214 176.870 -0.283 0.000 1.076 127 L CA 1.462 56.072 54.840 -0.384 0.000 0.749 127 L CB -0.541 41.018 42.059 -0.833 0.000 0.893 127 L HN 0.103 nan 8.230 nan 0.000 0.432 128 S N -0.533 115.073 115.700 -0.156 0.000 2.423 128 S HA -0.153 4.327 4.470 0.017 0.000 0.231 128 S C 1.726 176.320 174.600 -0.010 0.000 1.014 128 S CA 0.650 58.845 58.200 -0.008 0.000 0.965 128 S CB -0.267 62.963 63.200 0.050 0.000 0.785 128 S HN 0.394 nan 8.310 nan 0.000 0.495 129 K N 1.123 121.504 120.400 -0.032 0.000 2.487 129 K HA 0.103 4.433 4.320 0.017 0.000 0.192 129 K C 0.342 176.925 176.600 -0.030 0.000 1.027 129 K CA 0.188 56.460 56.287 -0.024 0.000 1.054 129 K CB -0.003 32.483 32.500 -0.024 0.000 0.824 129 K HN 0.708 nan 8.250 nan 0.000 0.510 130 Q N -2.594 117.180 119.800 -0.043 0.000 2.615 130 Q HA 0.475 4.825 4.340 0.017 0.000 0.298 130 Q C 0.168 176.125 176.000 -0.071 0.000 1.023 130 Q CA -0.645 55.132 55.803 -0.044 0.000 0.768 130 Q CB 0.920 29.637 28.738 -0.035 0.000 1.500 130 Q HN -0.030 nan 8.270 nan 0.000 0.441 131 T N -1.939 112.576 114.554 -0.064 0.000 3.130 131 T HA 0.424 4.784 4.350 0.017 0.000 0.288 131 T C 1.235 175.911 174.700 -0.040 0.000 0.936 131 T CA 0.630 62.669 62.100 -0.102 0.000 0.897 131 T CB -0.210 nan 68.868 nan 0.000 1.178 131 T HN 0.656 nan 8.240 nan 0.000 0.543 132 E N 0.862 121.055 120.200 -0.011 0.000 2.150 132 E HA 0.307 4.667 4.350 0.017 0.000 0.193 132 E C 0.825 177.447 176.600 0.037 0.000 0.985 132 E CA 0.575 56.983 56.400 0.013 0.000 0.814 132 E CB -0.396 29.311 29.700 0.011 0.000 0.752 132 E HN 0.783 nan 8.360 nan 0.000 0.466 133 I N 0.802 121.396 120.570 0.040 0.000 2.330 133 I HA 0.540 4.720 4.170 0.017 0.000 0.289 133 I C 0.325 176.528 176.117 0.143 0.000 1.001 133 I CA -1.000 60.350 61.300 0.084 0.000 1.193 133 I CB 1.644 39.679 38.000 0.057 0.000 1.345 133 I HN 0.304 nan 8.210 nan 0.000 0.461 134 A N 7.008 129.943 122.820 0.191 0.000 2.304 134 A HA 0.695 5.025 4.320 0.017 0.000 0.271 134 A C -0.964 176.756 177.584 0.227 0.000 1.091 134 A CA 0.004 52.191 52.037 0.249 0.000 0.812 134 A CB 0.427 19.622 19.000 0.324 0.000 1.056 134 A HN 0.700 nan 8.150 nan 0.000 0.489 135 Y N -1.929 118.431 120.300 0.100 0.000 2.552 135 Y HA 0.744 5.304 4.550 0.017 0.000 0.337 135 Y C -0.022 175.843 175.900 -0.057 0.000 1.094 135 Y CA -0.584 57.383 58.100 -0.221 0.000 1.028 135 Y CB 0.733 39.087 38.460 -0.177 0.000 1.321 135 Y HN 1.081 nan 8.280 nan 0.000 0.456 136 G N 0.140 108.947 108.800 0.013 0.000 2.749 136 G HA2 0.671 4.641 3.960 0.017 0.000 0.300 136 G HA3 0.671 4.641 3.960 0.017 0.000 0.300 136 G C -1.229 173.798 174.900 0.211 0.000 1.352 136 G CA -0.412 44.695 45.100 0.011 0.000 0.789 136 G HN 1.194 nan 8.290 nan 0.000 0.509 137 T N -2.681 112.088 114.554 0.359 0.000 2.716 137 T HA 0.686 5.046 4.350 0.017 0.000 0.286 137 T C -0.699 174.360 174.700 0.599 0.000 1.052 137 T CA -0.622 61.708 62.100 0.384 0.000 1.024 137 T CB 1.470 70.561 68.868 0.371 0.000 1.349 137 T HN 0.958 nan 8.240 nan 0.000 0.525 138 L N 1.033 122.513 121.223 0.429 0.000 2.453 138 L HA 0.554 4.904 4.340 0.017 0.000 0.261 138 L C -0.522 176.524 176.870 0.293 0.000 1.179 138 L CA 0.089 55.168 54.840 0.397 0.000 0.813 138 L CB 0.253 42.489 42.059 0.295 0.000 1.110 138 L HN 0.663 nan 8.230 nan 0.000 0.466 139 D N 1.166 121.706 120.400 0.233 0.000 2.294 139 D HA 0.329 4.979 4.640 0.017 0.000 0.250 139 D C 0.245 176.619 176.300 0.123 0.000 1.058 139 D CA 0.320 54.393 54.000 0.122 0.000 0.950 139 D CB 1.396 42.254 40.800 0.096 0.000 1.158 139 D HN 0.650 nan 8.370 nan 0.000 0.453 140 S N -0.678 115.066 115.700 0.075 0.000 3.533 140 S HA -0.098 4.382 4.470 0.017 0.000 0.347 140 S C 0.437 175.125 174.600 0.146 0.000 1.101 140 S CA 0.778 59.039 58.200 0.102 0.000 1.009 140 S CB -1.334 61.940 63.200 0.123 0.000 0.916 140 S HN 0.729 nan 8.310 nan 0.000 0.496 141 G N 0.468 109.331 108.800 0.105 0.000 2.818 141 G HA2 0.638 4.608 3.960 0.017 0.000 0.286 141 G HA3 0.638 4.608 3.960 0.017 0.000 0.286 141 G C 0.613 175.536 174.900 0.039 0.000 1.364 141 G CA 0.011 45.149 45.100 0.062 0.000 0.938 141 G HN 0.632 nan 8.290 nan 0.000 0.490 142 S N -1.194 114.503 115.700 -0.005 0.000 2.423 142 S HA -0.101 4.379 4.470 0.017 0.000 0.231 142 S C 1.998 176.603 174.600 0.008 0.000 1.014 142 S CA 2.004 60.204 58.200 0.001 0.000 0.965 142 S CB -0.412 62.767 63.200 -0.033 0.000 0.785 142 S HN 0.451 nan 8.310 nan 0.000 0.495 143 T N 2.164 116.721 114.554 0.004 0.000 2.777 143 T HA -0.007 4.353 4.350 0.017 0.000 0.266 143 T C 1.742 176.591 174.700 0.248 0.000 1.040 143 T CA 1.520 63.660 62.100 0.066 0.000 1.141 143 T CB -0.263 68.635 68.868 0.050 0.000 0.868 143 T HN 0.548 nan 8.240 nan 0.000 0.444 144 K N 0.832 121.356 120.400 0.206 0.000 2.057 144 K HA -0.120 4.210 4.320 0.017 0.000 0.207 144 K C 2.273 178.883 176.600 0.016 0.000 1.049 144 K CA 1.115 57.535 56.287 0.222 0.000 0.931 144 K CB 0.054 32.628 32.500 0.124 0.000 0.714 144 K HN 0.167 nan 8.250 nan 0.000 0.440 145 E N 0.174 120.362 120.200 -0.022 0.000 2.110 145 E HA -0.212 4.148 4.350 0.017 0.000 0.193 145 E C 1.793 178.305 176.600 -0.148 0.000 0.988 145 E CA 0.980 57.311 56.400 -0.115 0.000 0.804 145 E CB -0.326 29.348 29.700 -0.044 0.000 0.745 145 E HN 0.356 nan 8.360 nan 0.000 0.458 146 F N 0.782 120.601 119.950 -0.220 0.000 2.091 146 F HA -0.252 4.284 4.527 0.015 0.000 0.299 146 F C 2.028 177.579 175.800 -0.415 0.000 1.103 146 F CA 1.467 59.263 58.000 -0.340 0.000 1.228 146 F CB -0.342 38.380 39.000 -0.463 0.000 0.984 146 F HN -0.105 nan 8.300 nan 0.000 0.477 147 F N 0.359 120.209 119.950 -0.166 0.000 2.206 147 F HA -0.009 4.532 4.527 0.024 0.000 0.298 147 F C 2.654 178.039 175.800 -0.692 0.000 1.090 147 F CA 1.531 59.393 58.000 -0.230 0.000 1.323 147 F CB -0.825 38.289 39.000 0.189 0.000 1.028 147 F HN -0.134 nan 8.300 nan 0.000 0.492 148 R N 0.881 120.764 120.500 -1.028 0.000 2.120 148 R HA -0.120 4.230 4.340 0.017 0.000 0.234 148 R C 2.174 178.063 176.300 -0.684 0.000 1.123 148 R CA 1.645 56.818 56.100 -1.545 0.000 0.975 148 R CB -0.133 29.469 30.300 -1.164 0.000 0.866 148 R HN 0.205 nan 8.270 nan 0.000 0.446 149 R N 0.267 120.486 120.500 -0.469 0.000 2.397 149 R HA 0.166 4.516 4.340 0.017 0.000 0.241 149 R C 0.533 176.658 176.300 -0.291 0.000 0.914 149 R CA 0.444 56.364 56.100 -0.300 0.000 1.071 149 R CB -0.134 30.027 30.300 -0.232 0.000 1.116 149 R HN 0.207 nan 8.270 nan 0.000 0.524 150 S N 0.306 115.781 115.700 -0.376 0.000 2.549 150 S HA 0.430 4.910 4.470 0.017 0.000 0.279 150 S C 1.371 175.901 174.600 -0.116 0.000 1.321 150 S CA 0.535 58.534 58.200 -0.335 0.000 1.054 150 S CB 1.196 64.132 63.200 -0.440 0.000 0.899 150 S HN 0.672 nan 8.310 nan 0.000 0.497 151 K N 4.349 124.696 120.400 -0.088 0.000 2.354 151 K HA 0.369 4.699 4.320 0.017 0.000 0.194 151 K C 0.636 177.222 176.600 -0.023 0.000 1.038 151 K CA 0.187 56.453 56.287 -0.036 0.000 1.052 151 K CB -0.495 nan 32.500 nan 0.000 0.861 151 K HN 0.828 nan 8.250 nan 0.000 0.535 152 I N 1.501 122.054 120.570 -0.029 0.000 2.683 152 I HA 0.057 4.237 4.170 0.017 0.000 0.286 152 I C 2.035 178.095 176.117 -0.096 0.000 1.175 152 I CA -0.155 61.088 61.300 -0.095 0.000 1.429 152 I CB 1.309 39.193 38.000 -0.194 0.000 1.371 152 I HN 0.366 nan 8.210 nan 0.000 0.569 153 A N 6.665 129.424 122.820 -0.103 0.000 1.869 153 A HA -0.182 4.148 4.320 0.017 0.000 0.218 153 A C 2.174 179.731 177.584 -0.044 0.000 1.203 153 A CA 2.238 54.241 52.037 -0.056 0.000 0.638 153 A CB -0.837 nan 19.000 nan 0.000 0.831 153 A HN 0.643 nan 8.150 nan 0.000 0.450 154 V N -0.935 118.878 119.914 -0.169 0.000 2.255 154 V HA -0.266 3.864 4.120 0.017 0.000 0.247 154 V C 2.389 178.566 176.094 0.138 0.000 1.051 154 V CA 2.294 64.529 62.300 -0.107 0.000 1.018 154 V CB -1.137 30.514 31.823 -0.287 0.000 0.641 154 V HN 0.555 nan 8.190 nan 0.000 0.445 155 F N 0.387 120.463 119.950 0.210 0.000 2.234 155 F HA -0.095 4.440 4.527 0.014 0.000 0.299 155 F C 2.368 178.390 175.800 0.370 0.000 1.087 155 F CA 1.037 59.252 58.000 0.360 0.000 1.340 155 F CB -1.052 38.039 39.000 0.151 0.000 1.031 155 F HN 0.275 nan 8.300 nan 0.000 0.500 156 D N 0.789 121.405 120.400 0.360 0.000 2.144 156 D HA -0.194 4.456 4.640 0.017 0.000 0.200 156 D C 2.195 178.698 176.300 0.338 0.000 0.978 156 D CA 1.047 55.234 54.000 0.311 0.000 0.833 156 D CB 0.007 40.910 40.800 0.170 0.000 0.961 156 D HN 0.303 nan 8.370 nan 0.000 0.470 157 K N -0.131 120.431 120.400 0.270 0.000 2.057 157 K HA -0.105 4.225 4.320 0.017 0.000 0.206 157 K C 2.477 179.268 176.600 0.318 0.000 1.050 157 K CA 0.809 57.237 56.287 0.235 0.000 0.935 157 K CB -0.014 32.584 32.500 0.163 0.000 0.715 157 K HN 0.118 nan 8.250 nan 0.000 0.439 158 M N -0.227 119.624 119.600 0.420 0.000 2.108 158 M HA -0.218 4.272 4.480 0.017 0.000 0.261 158 M C 2.118 178.691 176.300 0.456 0.000 1.066 158 M CA 1.728 57.339 55.300 0.518 0.000 1.107 158 M CB -0.512 32.419 32.600 0.551 0.000 1.356 158 M HN 0.430 nan 8.290 nan 0.000 0.406 159 W N 1.183 122.660 121.300 0.295 0.000 2.358 159 W HA -0.194 4.482 4.660 0.026 0.000 0.303 159 W C 1.734 178.346 176.519 0.155 0.000 1.208 159 W CA 1.780 59.261 57.345 0.226 0.000 1.274 159 W CB -0.377 29.251 29.460 0.280 0.000 1.138 159 W HN 0.168 nan 8.180 nan 0.000 0.515 160 T N 0.491 115.101 114.554 0.093 0.000 2.737 160 T HA -0.324 4.036 4.350 0.017 0.000 0.269 160 T C 1.293 175.918 174.700 -0.125 0.000 1.040 160 T CA 2.103 64.165 62.100 -0.065 0.000 1.142 160 T CB -0.835 68.081 68.868 0.079 0.000 0.861 160 T HN 0.401 nan 8.240 nan 0.000 0.456 161 Y N 1.556 121.778 120.300 -0.130 0.000 2.153 161 Y HA -0.008 4.539 4.550 -0.004 0.000 0.289 161 Y C 2.265 177.971 175.900 -0.323 0.000 1.127 161 Y CA 1.142 59.127 58.100 -0.190 0.000 1.131 161 Y CB -0.525 37.840 38.460 -0.158 0.000 0.995 161 Y HN 0.093 nan 8.280 nan 0.000 0.505 162 M N 0.968 120.108 119.600 -0.767 0.000 2.080 162 M HA -0.219 4.271 4.480 0.017 0.000 0.260 162 M C 2.374 178.244 176.300 -0.717 0.000 1.068 162 M CA 2.377 57.110 55.300 -0.945 0.000 1.109 162 M CB -0.617 31.670 32.600 -0.523 0.000 1.342 162 M HN 0.359 nan 8.290 nan 0.000 0.405 163 R N -0.143 119.911 120.500 -0.742 0.000 2.200 163 R HA -0.070 4.280 4.340 0.017 0.000 0.234 163 R C 1.097 177.185 176.300 -0.353 0.000 1.127 163 R CA 1.820 57.531 56.100 -0.649 0.000 0.989 163 R CB -0.437 29.166 30.300 -1.160 0.000 0.869 163 R HN 0.207 nan 8.270 nan 0.000 0.459 164 S N -0.037 115.431 115.700 -0.387 0.000 2.559 164 S HA 0.342 4.822 4.470 0.017 0.000 0.226 164 S C 0.355 174.785 174.600 -0.283 0.000 1.000 164 S CA -0.109 57.935 58.200 -0.260 0.000 0.948 164 S CB 1.085 64.169 63.200 -0.194 0.000 0.870 164 S HN 0.520 nan 8.310 nan 0.000 0.497 165 A N 1.921 124.456 122.820 -0.475 0.000 2.540 165 A HA 0.495 4.825 4.320 0.017 0.000 0.239 165 A C 0.410 177.835 177.584 -0.266 0.000 1.061 165 A CA 0.508 52.254 52.037 -0.487 0.000 0.758 165 A CB -0.140 18.332 19.000 -0.880 0.000 0.991 165 A HN 0.499 nan 8.150 nan 0.000 0.502 166 E N 2.958 123.058 120.200 -0.166 0.000 2.274 166 E HA 0.588 4.948 4.350 0.017 0.000 0.269 166 E C -2.420 174.140 176.600 -0.068 0.000 0.891 166 E CA -1.558 54.781 56.400 -0.102 0.000 0.784 166 E CB 0.066 nan 29.700 nan 0.000 1.225 166 E HN 0.820 nan 8.360 nan 0.000 0.412 167 P HA 0.288 nan 4.420 nan 0.000 0.270 167 P C 0.283 177.519 177.300 -0.107 0.000 1.227 167 P CA -0.400 62.658 63.100 -0.071 0.000 0.788 167 P CB 0.882 32.544 31.700 -0.062 0.000 0.926 168 S N -0.143 115.506 115.700 -0.086 0.000 2.558 168 S HA 0.053 4.533 4.470 0.017 0.000 0.288 168 S C 0.969 175.471 174.600 -0.163 0.000 1.318 168 S CA -0.276 57.865 58.200 -0.098 0.000 1.056 168 S CB 0.004 63.222 63.200 0.031 0.000 0.853 168 S HN 0.335 nan 8.310 nan 0.000 0.505 169 V N 2.958 122.665 119.914 -0.346 0.000 3.621 169 V HA 0.453 4.583 4.120 0.017 0.000 0.285 169 V C 0.098 176.063 176.094 -0.216 0.000 1.346 169 V CA -0.221 61.914 62.300 -0.275 0.000 1.104 169 V CB -1.128 30.469 31.823 -0.377 0.000 0.913 169 V HN 0.610 nan 8.190 nan 0.000 0.432 170 F N 1.700 121.697 119.950 0.079 0.000 2.371 170 F HA 0.702 5.245 4.527 0.027 0.000 0.329 170 F C 0.347 176.215 175.800 0.114 0.000 1.107 170 F CA -0.689 57.395 58.000 0.140 0.000 1.137 170 F CB 1.532 40.597 39.000 0.107 0.000 1.214 170 F HN 0.046 nan 8.300 nan 0.000 0.536 171 V N -1.083 119.051 119.914 0.367 0.000 3.001 171 V HA 0.817 4.947 4.120 0.017 0.000 0.314 171 V C 0.385 176.601 176.094 0.204 0.000 1.099 171 V CA -0.803 61.619 62.300 0.204 0.000 0.989 171 V CB 1.087 32.974 31.823 0.107 0.000 1.040 171 V HN 0.809 nan 8.190 nan 0.000 0.434 172 R N 0.992 121.571 120.500 0.132 0.000 2.127 172 R HA 0.383 4.733 4.340 0.017 0.000 0.217 172 R C 1.126 177.512 176.300 0.143 0.000 1.074 172 R CA 1.547 57.721 56.100 0.124 0.000 0.991 172 R CB -0.979 29.369 30.300 0.081 0.000 0.895 172 R HN 1.340 nan 8.270 nan 0.000 0.450 173 T N -5.762 108.872 114.554 0.134 0.000 2.864 173 T HA 0.349 4.709 4.350 0.017 0.000 0.299 173 T C 0.827 175.625 174.700 0.164 0.000 1.166 173 T CA 0.177 62.370 62.100 0.155 0.000 1.007 173 T CB 1.744 70.674 68.868 0.103 0.000 1.219 173 T HN 0.001 nan 8.240 nan 0.000 0.506 174 T N 1.280 115.968 114.554 0.223 0.000 2.720 174 T HA -0.054 4.306 4.350 0.017 0.000 0.268 174 T C 2.403 177.169 174.700 0.109 0.000 1.037 174 T CA 1.718 63.971 62.100 0.255 0.000 1.144 174 T CB -0.837 68.215 68.868 0.306 0.000 0.864 174 T HN 0.860 nan 8.240 nan 0.000 0.444 175 A N 1.383 124.261 122.820 0.096 0.000 1.917 175 A HA -0.207 4.123 4.320 0.017 0.000 0.219 175 A C 2.220 179.798 177.584 -0.011 0.000 1.182 175 A CA 2.054 54.122 52.037 0.051 0.000 0.633 175 A CB -0.663 18.369 19.000 0.053 0.000 0.819 175 A HN 0.623 nan 8.150 nan 0.000 0.448 176 E N -0.737 119.448 120.200 -0.025 0.000 2.077 176 E HA -0.118 4.242 4.350 0.017 0.000 0.193 176 E C 2.087 178.580 176.600 -0.179 0.000 0.989 176 E CA 0.977 57.334 56.400 -0.071 0.000 0.800 176 E CB -0.386 29.292 29.700 -0.037 0.000 0.746 176 E HN 0.540 nan 8.360 nan 0.000 0.452 177 G N 0.436 109.033 108.800 -0.339 0.000 2.402 177 G HA2 -0.215 3.755 3.960 0.017 0.000 0.216 177 G HA3 -0.215 3.755 3.960 0.017 0.000 0.216 177 G C 1.646 176.268 174.900 -0.462 0.000 1.162 177 G CA 0.888 45.504 45.100 -0.807 0.000 0.777 177 G HN 0.217 nan 8.290 nan 0.000 0.539 178 V N 1.609 121.382 119.914 -0.236 0.000 2.343 178 V HA -0.125 4.005 4.120 0.017 0.000 0.247 178 V C 3.328 179.416 176.094 -0.009 0.000 1.051 178 V CA 1.994 64.279 62.300 -0.024 0.000 1.036 178 V CB -0.890 30.963 31.823 0.050 0.000 0.654 178 V HN 0.466 nan 8.190 nan 0.000 0.451 179 A N -0.021 122.777 122.820 -0.037 0.000 1.933 179 A HA -0.261 4.069 4.320 0.017 0.000 0.218 179 A C 2.404 179.965 177.584 -0.038 0.000 1.175 179 A CA 2.078 54.099 52.037 -0.027 0.000 0.628 179 A CB -0.571 18.409 19.000 -0.034 0.000 0.814 179 A HN 0.492 nan 8.150 nan 0.000 0.444 180 R N -0.502 119.946 120.500 -0.087 0.000 2.096 180 R HA -0.085 4.265 4.340 0.017 0.000 0.235 180 R C 1.895 178.210 176.300 0.027 0.000 1.127 180 R CA 1.654 57.671 56.100 -0.139 0.000 0.968 180 R CB -0.349 29.713 30.300 -0.397 0.000 0.861 180 R HN 0.311 nan 8.270 nan 0.000 0.440 181 V N 0.760 120.775 119.914 0.168 0.000 2.307 181 V HA -0.208 3.922 4.120 0.017 0.000 0.245 181 V C 2.316 178.485 176.094 0.126 0.000 1.045 181 V CA 1.899 64.346 62.300 0.245 0.000 1.024 181 V CB -0.471 31.483 31.823 0.220 0.000 0.651 181 V HN 0.364 nan 8.190 nan 0.000 0.449 182 R N 0.385 120.930 120.500 0.075 0.000 2.152 182 R HA -0.112 4.238 4.340 0.017 0.000 0.232 182 R C 2.287 178.609 176.300 0.036 0.000 1.117 182 R CA 1.713 57.842 56.100 0.049 0.000 0.981 182 R CB -0.283 30.036 30.300 0.032 0.000 0.870 182 R HN 0.570 nan 8.270 nan 0.000 0.451 183 K N -0.108 120.307 120.400 0.025 0.000 2.353 183 K HA 0.150 4.480 4.320 0.017 0.000 0.195 183 K C 1.399 178.010 176.600 0.018 0.000 1.031 183 K CA 0.423 56.717 56.287 0.012 0.000 1.079 183 K CB 0.391 32.886 32.500 -0.008 0.000 0.857 183 K HN 0.015 nan 8.250 nan 0.000 0.535 184 S N 1.219 116.944 115.700 0.042 0.000 2.671 184 S HA 0.105 4.585 4.470 0.017 0.000 0.220 184 S C 0.056 174.695 174.600 0.065 0.000 0.951 184 S CA -0.033 58.202 58.200 0.058 0.000 0.932 184 S CB -0.297 62.974 63.200 0.117 0.000 0.777 184 S HN 0.612 nan 8.310 nan 0.000 0.508 185 K N 0.488 120.919 120.400 0.052 0.000 3.012 185 K HA -0.240 4.090 4.320 0.017 0.000 0.259 185 K C 0.849 177.481 176.600 0.053 0.000 0.989 185 K CA 0.317 56.630 56.287 0.045 0.000 0.728 185 K CB -2.129 30.391 32.500 0.033 0.000 1.260 185 K HN 0.617 nan 8.250 nan 0.000 0.480 186 G N -0.186 108.657 108.800 0.071 0.000 2.159 186 G HA2 -0.308 3.662 3.960 0.017 0.000 0.256 186 G HA3 -0.308 3.662 3.960 0.017 0.000 0.256 186 G C 0.547 175.496 174.900 0.082 0.000 0.977 186 G CA 0.494 45.636 45.100 0.070 0.000 0.652 186 G HN 0.234 nan 8.290 nan 0.000 0.531 187 K N -0.831 119.633 120.400 0.107 0.000 2.374 187 K HA 0.289 4.619 4.320 0.017 0.000 0.196 187 K C -0.149 176.577 176.600 0.210 0.000 1.023 187 K CA -0.117 56.243 56.287 0.122 0.000 1.103 187 K CB 0.369 32.927 32.500 0.097 0.000 0.848 187 K HN 0.572 nan 8.250 nan 0.000 0.528 188 Y N 0.129 120.470 120.300 0.068 0.000 2.433 188 Y HA 0.486 5.039 4.550 0.006 0.000 0.337 188 Y C -1.491 174.483 175.900 0.123 0.000 1.026 188 Y CA -1.372 56.786 58.100 0.097 0.000 1.037 188 Y CB 1.576 40.076 38.460 0.067 0.000 1.245 188 Y HN -0.030 nan 8.280 nan 0.000 0.443 189 A N 4.944 127.514 122.820 -0.417 0.000 2.355 189 A HA 0.664 4.994 4.320 0.017 0.000 0.324 189 A C -2.422 174.888 177.584 -0.456 0.000 1.117 189 A CA -0.573 51.308 52.037 -0.260 0.000 0.785 189 A CB 0.903 19.828 19.000 -0.124 0.000 1.254 189 A HN 0.691 nan 8.150 nan 0.000 0.453 190 Y N 1.724 121.860 120.300 -0.274 0.000 2.364 190 Y HA 0.608 5.167 4.550 0.014 0.000 0.340 190 Y C -1.025 174.869 175.900 -0.010 0.000 0.975 190 Y CA -1.222 56.797 58.100 -0.134 0.000 1.089 190 Y CB 1.431 39.938 38.460 0.079 0.000 1.192 190 Y HN 0.563 nan 8.280 nan 0.000 0.454 191 L N 8.115 129.104 121.223 -0.389 0.000 2.257 191 L HA 0.565 4.915 4.340 0.017 0.000 0.290 191 L C -0.621 175.915 176.870 -0.557 0.000 1.044 191 L CA -0.429 54.233 54.840 -0.298 0.000 0.810 191 L CB 0.523 42.546 42.059 -0.059 0.000 1.193 191 L HN 0.670 nan 8.230 nan 0.000 0.425 192 L N -0.005 121.005 121.223 -0.356 0.000 2.600 192 L HA 0.616 4.966 4.340 0.017 0.000 0.257 192 L C -0.881 175.929 176.870 -0.100 0.000 1.048 192 L CA -1.097 53.585 54.840 -0.264 0.000 0.869 192 L CB 1.909 43.841 42.059 -0.210 0.000 1.482 192 L HN 0.351 nan 8.230 nan 0.000 0.408 193 E N 0.741 120.918 120.200 -0.039 0.000 2.384 193 E HA 0.058 4.418 4.350 0.017 0.000 0.266 193 E C 0.953 177.584 176.600 0.051 0.000 1.012 193 E CA 0.480 56.868 56.400 -0.019 0.000 0.901 193 E CB 1.258 30.978 29.700 0.035 0.000 0.967 193 E HN 0.761 nan 8.360 nan 0.000 0.435 194 S N 1.922 117.622 115.700 -0.000 0.000 2.392 194 S HA -0.289 4.191 4.470 0.017 0.000 0.232 194 S C 1.937 176.625 174.600 0.146 0.000 1.041 194 S CA 1.962 60.188 58.200 0.043 0.000 1.026 194 S CB -0.905 62.282 63.200 -0.023 0.000 0.845 194 S HN 0.734 nan 8.310 nan 0.000 0.465 195 T N 0.596 115.256 114.554 0.177 0.000 2.652 195 T HA -0.079 4.281 4.350 0.017 0.000 0.267 195 T C 1.766 176.827 174.700 0.601 0.000 1.039 195 T CA 1.652 63.972 62.100 0.366 0.000 1.153 195 T CB -0.633 68.499 68.868 0.439 0.000 0.863 195 T HN 0.307 nan 8.240 nan 0.000 0.428 196 M N 1.974 121.863 119.600 0.481 0.000 2.132 196 M HA 0.075 4.565 4.480 0.017 0.000 0.263 196 M C 2.324 178.840 176.300 0.359 0.000 1.065 196 M CA 1.076 56.631 55.300 0.425 0.000 1.122 196 M CB -1.000 31.821 32.600 0.368 0.000 1.365 196 M HN 0.217 nan 8.290 nan 0.000 0.411 197 N N 0.737 119.606 118.700 0.282 0.000 2.043 197 N HA -0.204 4.546 4.740 0.017 0.000 0.193 197 N C 1.532 177.177 175.510 0.225 0.000 1.037 197 N CA 1.894 55.075 53.050 0.218 0.000 0.851 197 N CB -0.169 38.409 38.487 0.151 0.000 1.027 197 N HN 0.634 nan 8.380 nan 0.000 0.422 198 E N -1.406 118.965 120.200 0.285 0.000 2.204 198 E HA -0.227 4.133 4.350 0.017 0.000 0.194 198 E C 1.867 178.664 176.600 0.329 0.000 0.989 198 E CA 0.811 57.400 56.400 0.315 0.000 0.824 198 E CB -0.653 29.265 29.700 0.363 0.000 0.756 198 E HN 0.547 nan 8.360 nan 0.000 0.477 199 Y N 2.241 122.666 120.300 0.207 0.000 2.133 199 Y HA -0.134 4.426 4.550 0.016 0.000 0.287 199 Y C 2.144 177.997 175.900 -0.079 0.000 1.134 199 Y CA 1.257 59.266 58.100 -0.151 0.000 1.133 199 Y CB -0.137 38.021 38.460 -0.504 0.000 0.987 199 Y HN -0.082 nan 8.280 nan 0.000 0.502 200 I N 1.058 121.559 120.570 -0.115 0.000 2.361 200 I HA -0.276 3.904 4.170 0.017 0.000 0.251 200 I C 2.380 178.421 176.117 -0.127 0.000 1.133 200 I CA 1.770 62.964 61.300 -0.178 0.000 1.413 200 I CB -1.368 36.660 38.000 0.047 0.000 1.073 200 I HN 0.449 nan 8.210 nan 0.000 0.424 201 E N 0.585 120.772 120.200 -0.022 0.000 2.265 201 E HA -0.219 4.141 4.350 0.017 0.000 0.196 201 E C 1.178 177.768 176.600 -0.017 0.000 0.996 201 E CA 0.878 57.287 56.400 0.015 0.000 0.832 201 E CB 0.255 30.004 29.700 0.082 0.000 0.756 201 E HN 0.399 nan 8.360 nan 0.000 0.491 202 Q N 0.391 120.141 119.800 -0.083 0.000 2.201 202 Q HA 0.198 4.548 4.340 0.017 0.000 0.217 202 Q C -0.447 175.450 176.000 -0.171 0.000 0.860 202 Q CA 0.150 55.906 55.803 -0.080 0.000 0.984 202 Q CB 0.718 29.437 28.738 -0.031 0.000 1.095 202 Q HN 0.140 nan 8.270 nan 0.000 0.477 203 R N 0.314 120.688 120.500 -0.210 0.000 2.686 203 R HA 0.424 4.774 4.340 0.017 0.000 0.286 203 R C -0.197 176.040 176.300 -0.105 0.000 0.969 203 R CA -0.785 55.192 56.100 -0.206 0.000 0.898 203 R CB 2.020 32.115 30.300 -0.342 0.000 1.183 203 R HN -0.053 nan 8.270 nan 0.000 0.456 204 K N 2.530 122.889 120.400 -0.069 0.000 2.440 204 K HA 0.036 4.366 4.320 0.017 0.000 0.270 204 K C -1.422 175.160 176.600 -0.030 0.000 0.980 204 K CA -0.861 55.405 56.287 -0.035 0.000 0.953 204 K CB 0.449 32.936 32.500 -0.020 0.000 0.925 204 K HN 0.355 nan 8.250 nan 0.000 0.497 205 P HA 0.056 nan 4.420 nan 0.000 0.256 205 P C -0.706 176.592 177.300 -0.004 0.000 1.335 205 P CA 0.021 63.118 63.100 -0.006 0.000 0.808 205 P CB -0.463 31.238 31.700 0.002 0.000 1.305 206 c N 1.117 119.710 118.600 -0.012 0.000 4.167 206 c HA -0.119 4.462 4.570 0.017 0.000 0.302 206 c C 1.050 175.145 174.090 0.008 0.000 1.384 206 c CA 0.934 57.260 56.329 -0.005 0.000 2.041 206 c CB -3.155 39.355 42.510 -0.001 0.000 1.303 206 c HN 0.522 nan 8.230 nan 0.000 0.718 207 D N -0.553 119.854 120.400 0.012 0.000 2.440 207 D HA 0.198 4.848 4.640 0.017 0.000 0.216 207 D C 0.524 176.843 176.300 0.032 0.000 1.150 207 D CA 0.738 54.751 54.000 0.022 0.000 0.832 207 D CB 0.089 40.902 40.800 0.022 0.000 0.992 207 D HN 0.710 nan 8.370 nan 0.000 0.502 208 T N -1.865 112.709 114.554 0.034 0.000 2.916 208 T HA 0.745 5.105 4.350 0.017 0.000 0.292 208 T C -0.083 174.647 174.700 0.049 0.000 1.064 208 T CA -0.962 61.167 62.100 0.049 0.000 1.011 208 T CB 2.343 71.249 68.868 0.064 0.000 1.152 208 T HN 0.242 nan 8.240 nan 0.000 0.510 209 M N -0.263 119.371 119.600 0.057 0.000 2.603 209 M HA 0.589 5.079 4.480 0.017 0.000 0.275 209 M C -1.509 174.827 176.300 0.060 0.000 1.226 209 M CA -1.087 54.247 55.300 0.057 0.000 0.870 209 M CB 2.335 34.962 32.600 0.045 0.000 1.716 209 M HN 0.696 nan 8.290 nan 0.000 0.482 210 K N 2.357 122.795 120.400 0.064 0.000 2.258 210 K HA 0.642 4.972 4.320 0.017 0.000 0.284 210 K C -1.156 175.467 176.600 0.038 0.000 1.051 210 K CA -0.616 55.705 56.287 0.057 0.000 0.923 210 K CB 1.160 33.701 32.500 0.070 0.000 1.046 210 K HN 0.698 nan 8.250 nan 0.000 0.474 211 V N 0.694 120.623 119.914 0.026 0.000 2.735 211 V HA 0.881 5.011 4.120 0.017 0.000 0.310 211 V C 0.117 176.217 176.094 0.010 0.000 1.061 211 V CA 0.057 62.366 62.300 0.016 0.000 0.913 211 V CB 0.744 32.573 31.823 0.009 0.000 1.005 211 V HN 1.090 nan 8.190 nan 0.000 0.428 212 G N 2.143 110.949 108.800 0.010 0.000 2.829 212 G HA2 0.343 4.314 3.960 0.017 0.000 0.628 212 G HA3 0.343 4.314 3.960 0.017 0.000 0.628 212 G C 0.182 175.086 174.900 0.008 0.000 1.412 212 G CA -0.093 45.013 45.100 0.010 0.000 0.864 212 G HN 2.096 nan 8.290 nan 0.000 0.544 213 G N -0.369 108.437 108.800 0.010 0.000 2.528 213 G HA2 0.532 4.502 3.960 0.017 0.000 0.289 213 G HA3 0.532 4.502 3.960 0.017 0.000 0.289 213 G C 0.156 175.049 174.900 -0.012 0.000 1.192 213 G CA -0.187 44.913 45.100 -0.000 0.000 0.921 213 G HN 0.846 nan 8.290 nan 0.000 0.512 214 N N -0.677 118.000 118.700 -0.039 0.000 2.479 214 N HA 0.075 4.825 4.740 0.017 0.000 0.257 214 N C 1.062 176.520 175.510 -0.087 0.000 1.232 214 N CA -0.587 52.413 53.050 -0.084 0.000 0.920 214 N CB 1.434 39.854 38.487 -0.112 0.000 1.105 214 N HN 0.130 nan 8.380 nan 0.000 0.444 215 L N 0.537 121.652 121.223 -0.181 0.000 2.341 215 L HA 0.059 4.409 4.340 0.017 0.000 0.214 215 L C 0.503 177.236 176.870 -0.227 0.000 1.115 215 L CA 1.193 55.909 54.840 -0.206 0.000 0.820 215 L CB -0.750 40.975 42.059 -0.558 0.000 0.944 215 L HN 0.681 nan 8.230 nan 0.000 0.452 216 D N -4.058 116.163 120.400 -0.300 0.000 2.768 216 D HA 0.368 5.018 4.640 0.017 0.000 0.327 216 D C -0.798 175.381 176.300 -0.202 0.000 1.302 216 D CA -0.705 53.157 54.000 -0.230 0.000 0.897 216 D CB 1.270 41.868 40.800 -0.337 0.000 1.420 216 D HN -0.268 nan 8.370 nan 0.000 0.494 217 S N -0.991 114.609 115.700 -0.166 0.000 2.733 217 S HA 0.638 5.118 4.470 0.017 0.000 0.294 217 S C -0.986 173.506 174.600 -0.181 0.000 1.149 217 S CA -0.673 57.428 58.200 -0.165 0.000 1.034 217 S CB 0.100 63.228 63.200 -0.119 0.000 1.015 217 S HN 0.673 nan 8.310 nan 0.000 0.486 218 K N 2.550 122.811 120.400 -0.232 0.000 2.228 218 K HA 0.867 5.197 4.320 0.017 0.000 0.261 218 K C -0.255 176.149 176.600 -0.326 0.000 0.941 218 K CA -1.212 54.925 56.287 -0.250 0.000 0.792 218 K CB 0.713 33.063 32.500 -0.249 0.000 1.495 218 K HN 0.644 nan 8.250 nan 0.000 0.387 219 G N -0.392 108.192 108.800 -0.361 0.000 2.684 219 G HA2 0.538 4.508 3.960 0.017 0.000 0.290 219 G HA3 0.538 4.508 3.960 0.017 0.000 0.290 219 G C -2.032 172.602 174.900 -0.443 0.000 1.425 219 G CA -0.646 44.178 45.100 -0.461 0.000 0.822 219 G HN 0.288 nan 8.290 nan 0.000 0.482 220 Y N -0.289 119.698 120.300 -0.523 0.000 2.334 220 Y HA 0.694 5.254 4.550 0.016 0.000 0.328 220 Y C 0.916 176.396 175.900 -0.699 0.000 1.130 220 Y CA -0.810 56.914 58.100 -0.627 0.000 1.163 220 Y CB 2.011 39.948 38.460 -0.872 0.000 1.207 220 Y HN 0.722 nan 8.280 nan 0.000 0.471 221 G N 2.124 110.914 108.800 -0.018 0.000 2.574 221 G HA2 0.631 4.601 3.960 0.017 0.000 0.299 221 G HA3 0.631 4.601 3.960 0.017 0.000 0.299 221 G C -1.340 173.929 174.900 0.615 0.000 1.298 221 G CA -0.962 44.318 45.100 0.301 0.000 0.952 221 G HN 0.558 nan 8.290 nan 0.000 0.477 222 I N 1.384 122.280 120.570 0.544 0.000 2.416 222 I HA 0.421 4.601 4.170 0.017 0.000 0.288 222 I C 0.768 176.975 176.117 0.152 0.000 1.051 222 I CA -0.247 61.244 61.300 0.319 0.000 1.375 222 I CB 1.435 39.549 38.000 0.191 0.000 1.407 222 I HN 0.503 nan 8.210 nan 0.000 0.516 223 A N 5.095 127.899 122.820 -0.027 0.000 2.325 223 A HA 0.849 5.179 4.320 0.017 0.000 0.333 223 A C -0.105 177.334 177.584 -0.242 0.000 1.155 223 A CA -0.400 51.445 52.037 -0.320 0.000 0.814 223 A CB 1.164 19.780 19.000 -0.640 0.000 1.206 223 A HN 0.725 nan 8.150 nan 0.000 0.482 224 T N -0.150 114.242 114.554 -0.270 0.000 2.896 224 T HA 0.785 5.145 4.350 0.017 0.000 0.297 224 T C -3.178 171.382 174.700 -0.232 0.000 1.108 224 T CA -1.992 59.984 62.100 -0.206 0.000 1.004 224 T CB 1.794 70.576 68.868 -0.143 0.000 1.159 224 T HN 0.439 nan 8.240 nan 0.000 0.499 225 P HA 0.227 nan 4.420 nan 0.000 0.271 225 P C -0.493 176.707 177.300 -0.167 0.000 1.218 225 P CA -0.486 62.495 63.100 -0.198 0.000 0.780 225 P CB 0.508 32.111 31.700 -0.163 0.000 0.901 226 K N 1.730 122.028 120.400 -0.169 0.000 2.504 226 K HA 0.195 4.525 4.320 0.017 0.000 0.278 226 K C 1.478 178.023 176.600 -0.092 0.000 1.025 226 K CA 1.809 58.021 56.287 -0.126 0.000 1.093 226 K CB -1.243 31.186 32.500 -0.118 0.000 0.873 226 K HN 0.804 nan 8.250 nan 0.000 0.483 227 G N 2.107 110.863 108.800 -0.073 0.000 2.179 227 G HA2 -0.304 3.666 3.960 0.017 0.000 0.260 227 G HA3 -0.304 3.666 3.960 0.017 0.000 0.260 227 G C 0.216 175.083 174.900 -0.055 0.000 0.977 227 G CA 0.444 45.512 45.100 -0.055 0.000 0.641 227 G HN 0.787 nan 8.290 nan 0.000 0.533 228 S N 0.362 116.019 115.700 -0.071 0.000 2.558 228 S HA 0.403 4.883 4.470 0.017 0.000 0.288 228 S C 1.942 176.511 174.600 -0.052 0.000 1.318 228 S CA 0.971 59.129 58.200 -0.071 0.000 1.056 228 S CB 0.723 63.866 63.200 -0.094 0.000 0.853 228 S HN 1.531 nan 8.310 nan 0.000 0.505 229 S N 4.654 120.326 115.700 -0.046 0.000 2.515 229 S HA 0.044 4.524 4.470 0.017 0.000 0.231 229 S C 1.514 176.102 174.600 -0.020 0.000 0.987 229 S CA 0.326 58.510 58.200 -0.027 0.000 0.936 229 S CB -0.401 62.786 63.200 -0.022 0.000 0.766 229 S HN 0.728 nan 8.310 nan 0.000 0.528 230 L N 0.980 122.178 121.223 -0.041 0.000 2.375 230 L HA 0.215 4.565 4.340 0.017 0.000 0.215 230 L C 2.837 179.705 176.870 -0.002 0.000 1.108 230 L CA 0.550 55.373 54.840 -0.028 0.000 0.830 230 L CB -1.072 40.925 42.059 -0.103 0.000 0.959 230 L HN 0.479 nan 8.230 nan 0.000 0.457 231 G N 0.971 109.759 108.800 -0.021 0.000 2.529 231 G HA2 -0.419 3.551 3.960 0.017 0.000 0.219 231 G HA3 -0.419 3.551 3.960 0.017 0.000 0.219 231 G C 1.313 176.223 174.900 0.017 0.000 1.177 231 G CA 1.514 46.609 45.100 -0.009 0.000 0.773 231 G HN 0.391 nan 8.290 nan 0.000 0.573 232 N N 1.143 119.852 118.700 0.016 0.000 2.025 232 N HA -0.037 4.713 4.740 0.017 0.000 0.194 232 N C 2.446 177.978 175.510 0.037 0.000 1.044 232 N CA 2.247 55.312 53.050 0.024 0.000 0.851 232 N CB -0.567 37.932 38.487 0.019 0.000 1.036 232 N HN 0.283 nan 8.380 nan 0.000 0.422 233 A N 0.014 122.864 122.820 0.049 0.000 1.908 233 A HA -0.092 4.238 4.320 0.017 0.000 0.218 233 A C 2.495 180.123 177.584 0.074 0.000 1.181 233 A CA 1.789 53.865 52.037 0.066 0.000 0.627 233 A CB -1.040 18.017 19.000 0.096 0.000 0.818 233 A HN 0.212 nan 8.150 nan 0.000 0.445 234 V N 0.827 120.794 119.914 0.088 0.000 2.287 234 V HA -0.298 3.832 4.120 0.017 0.000 0.248 234 V C 2.466 178.601 176.094 0.068 0.000 1.053 234 V CA 2.454 64.809 62.300 0.091 0.000 1.027 234 V CB -1.128 30.747 31.823 0.086 0.000 0.646 234 V HN 0.785 nan 8.190 nan 0.000 0.447 235 N N 0.287 119.024 118.700 0.061 0.000 2.084 235 N HA -0.155 4.595 4.740 0.017 0.000 0.190 235 N C 1.667 177.202 175.510 0.042 0.000 1.030 235 N CA 1.740 54.827 53.050 0.061 0.000 0.849 235 N CB -0.327 38.192 38.487 0.053 0.000 1.012 235 N HN 0.448 nan 8.380 nan 0.000 0.423 236 L N -0.348 120.892 121.223 0.028 0.000 2.131 236 L HA -0.071 4.279 4.340 0.017 0.000 0.210 236 L C 2.428 179.287 176.870 -0.018 0.000 1.092 236 L CA 1.108 55.953 54.840 0.009 0.000 0.759 236 L CB -0.637 41.428 42.059 0.010 0.000 0.903 236 L HN 0.252 nan 8.230 nan 0.000 0.435 237 A N -0.229 122.582 122.820 -0.015 0.000 1.930 237 A HA -0.124 4.206 4.320 0.017 0.000 0.217 237 A C 2.348 179.888 177.584 -0.073 0.000 1.175 237 A CA 1.567 53.561 52.037 -0.072 0.000 0.627 237 A CB -0.708 18.282 19.000 -0.017 0.000 0.815 237 A HN 0.184 nan 8.150 nan 0.000 0.443 238 V N 0.244 120.159 119.914 0.001 0.000 2.343 238 V HA -0.249 3.881 4.120 0.017 0.000 0.247 238 V C 2.553 178.664 176.094 0.028 0.000 1.051 238 V CA 1.898 64.224 62.300 0.042 0.000 1.036 238 V CB -0.749 31.148 31.823 0.123 0.000 0.654 238 V HN 0.571 nan 8.190 nan 0.000 0.451 239 L N -0.184 121.048 121.223 0.014 0.000 2.046 239 L HA -0.212 4.138 4.340 0.017 0.000 0.208 239 L C 2.576 179.432 176.870 -0.025 0.000 1.077 239 L CA 1.959 56.803 54.840 0.006 0.000 0.747 239 L CB -0.652 41.409 42.059 0.004 0.000 0.896 239 L HN 0.325 nan 8.230 nan 0.000 0.432 240 K N 0.807 121.166 120.400 -0.069 0.000 2.026 240 K HA -0.164 4.167 4.320 0.017 0.000 0.208 240 K C 2.161 178.692 176.600 -0.117 0.000 1.048 240 K CA 1.241 57.459 56.287 -0.115 0.000 0.929 240 K CB -0.067 32.303 32.500 -0.217 0.000 0.713 240 K HN 0.214 nan 8.250 nan 0.000 0.439 241 L N 1.043 122.189 121.223 -0.129 0.000 2.083 241 L HA -0.194 4.156 4.340 0.017 0.000 0.209 241 L C 2.399 179.265 176.870 -0.006 0.000 1.083 241 L CA 1.128 55.923 54.840 -0.075 0.000 0.752 241 L CB -0.638 41.385 42.059 -0.059 0.000 0.899 241 L HN 0.334 nan 8.230 nan 0.000 0.433 242 N N 0.523 119.232 118.700 0.016 0.000 2.142 242 N HA -0.190 4.560 4.740 0.017 0.000 0.186 242 N C 1.729 177.252 175.510 0.023 0.000 1.023 242 N CA 1.401 54.476 53.050 0.042 0.000 0.852 242 N CB 0.055 38.575 38.487 0.055 0.000 0.998 242 N HN 0.292 nan 8.380 nan 0.000 0.424 243 E N -0.321 119.882 120.200 0.005 0.000 2.268 243 E HA -0.116 4.244 4.350 0.017 0.000 0.195 243 E C 1.634 178.235 176.600 0.003 0.000 0.995 243 E CA 0.622 57.023 56.400 0.002 0.000 0.836 243 E CB 0.007 29.703 29.700 -0.007 0.000 0.763 243 E HN 0.561 nan 8.360 nan 0.000 0.491 244 Q N -0.888 118.911 119.800 -0.001 0.000 2.389 244 Q HA 0.028 4.378 4.340 0.017 0.000 0.204 244 Q C 1.172 177.184 176.000 0.020 0.000 0.944 244 Q CA 0.583 56.390 55.803 0.007 0.000 0.908 244 Q CB 0.651 29.392 28.738 0.004 0.000 1.002 244 Q HN 0.391 nan 8.270 nan 0.000 0.493 245 G N 0.800 109.615 108.800 0.026 0.000 2.157 245 G HA2 -0.258 3.712 3.960 0.017 0.000 0.248 245 G HA3 -0.258 3.712 3.960 0.017 0.000 0.248 245 G C 0.543 175.473 174.900 0.051 0.000 0.979 245 G CA 0.264 45.387 45.100 0.038 0.000 0.650 245 G HN 0.357 nan 8.290 nan 0.000 0.529 246 L N 0.411 121.661 121.223 0.045 0.000 2.093 246 L HA 0.142 4.492 4.340 0.017 0.000 0.208 246 L C 2.718 179.629 176.870 0.069 0.000 1.085 246 L CA 2.389 57.258 54.840 0.048 0.000 0.755 246 L CB -0.760 41.318 42.059 0.031 0.000 0.904 246 L HN 0.475 nan 8.230 nan 0.000 0.435 247 L N -0.296 120.981 121.223 0.091 0.000 2.046 247 L HA -0.227 4.123 4.340 0.017 0.000 0.208 247 L C 2.329 179.331 176.870 0.221 0.000 1.077 247 L CA 1.336 56.279 54.840 0.171 0.000 0.747 247 L CB -0.733 41.453 42.059 0.212 0.000 0.896 247 L HN 0.260 nan 8.230 nan 0.000 0.432 248 D N 0.091 120.580 120.400 0.148 0.000 2.144 248 D HA -0.181 4.469 4.640 0.017 0.000 0.200 248 D C 2.088 178.481 176.300 0.156 0.000 0.978 248 D CA 1.034 55.115 54.000 0.135 0.000 0.833 248 D CB 0.024 40.875 40.800 0.084 0.000 0.961 248 D HN 0.269 nan 8.370 nan 0.000 0.470 249 K N 0.775 121.254 120.400 0.131 0.000 2.026 249 K HA -0.078 4.252 4.320 0.017 0.000 0.208 249 K C 2.299 179.003 176.600 0.174 0.000 1.048 249 K CA 0.670 57.030 56.287 0.121 0.000 0.929 249 K CB -0.090 32.458 32.500 0.080 0.000 0.713 249 K HN 0.073 nan 8.250 nan 0.000 0.439 250 L N 0.779 122.128 121.223 0.210 0.000 2.083 250 L HA -0.180 4.170 4.340 0.017 0.000 0.209 250 L C 2.547 179.802 176.870 0.642 0.000 1.083 250 L CA 1.122 56.162 54.840 0.333 0.000 0.752 250 L CB -0.432 41.664 42.059 0.062 0.000 0.899 250 L HN 0.183 nan 8.230 nan 0.000 0.433 251 K N 0.738 121.478 120.400 0.567 0.000 2.026 251 K HA -0.153 4.177 4.320 0.017 0.000 0.208 251 K C 1.854 178.730 176.600 0.460 0.000 1.048 251 K CA 1.513 58.057 56.287 0.429 0.000 0.929 251 K CB -0.153 32.415 32.500 0.113 0.000 0.713 251 K HN 0.193 nan 8.250 nan 0.000 0.439 252 N N 0.767 119.682 118.700 0.359 0.000 2.188 252 N HA -0.158 4.592 4.740 0.017 0.000 0.184 252 N C 1.549 177.222 175.510 0.272 0.000 1.018 252 N CA 1.122 54.392 53.050 0.367 0.000 0.858 252 N CB -0.184 38.450 38.487 0.244 0.000 0.989 252 N HN 0.345 nan 8.380 nan 0.000 0.426 253 K N -0.055 120.447 120.400 0.169 0.000 2.057 253 K HA -0.138 4.192 4.320 0.017 0.000 0.207 253 K C 1.376 177.839 176.600 -0.229 0.000 1.049 253 K CA 1.274 57.502 56.287 -0.097 0.000 0.931 253 K CB -0.105 32.244 32.500 -0.251 0.000 0.714 253 K HN 0.186 nan 8.250 nan 0.000 0.440 254 W N -1.140 120.328 121.300 0.281 0.000 2.942 254 W HA 0.110 4.779 4.660 0.016 0.000 0.263 254 W C 1.848 178.379 176.519 0.021 0.000 1.296 254 W CA -0.696 56.730 57.345 0.136 0.000 1.504 254 W CB 0.128 29.637 29.460 0.082 0.000 1.096 254 W HN 0.162 nan 8.180 nan 0.000 0.639 255 W N -1.857 119.477 121.300 0.057 0.000 2.846 255 W HA 0.008 4.678 4.660 0.016 0.000 0.273 255 W C 1.461 177.694 176.519 -0.475 0.000 1.081 255 W CA 0.902 58.090 57.345 -0.263 0.000 1.692 255 W CB -0.804 28.240 29.460 -0.693 0.000 1.106 255 W HN -0.116 nan 8.180 nan 0.000 0.577 256 Y N 0.037 120.555 120.300 0.364 0.000 2.522 256 Y HA 0.083 4.643 4.550 0.016 0.000 0.277 256 Y C 0.312 176.281 175.900 0.115 0.000 1.104 256 Y CA -0.088 58.132 58.100 0.199 0.000 1.260 256 Y CB -0.566 37.994 38.460 0.167 0.000 1.151 256 Y HN -0.391 nan 8.280 nan 0.000 0.539 257 D N 1.137 121.657 120.400 0.200 0.000 2.417 257 D HA 0.336 4.986 4.640 0.017 0.000 0.250 257 D C 0.901 177.219 176.300 0.030 0.000 1.166 257 D CA 1.442 55.493 54.000 0.084 0.000 0.881 257 D CB 0.596 41.407 40.800 0.019 0.000 1.164 257 D HN 0.284 nan 8.370 nan 0.000 0.467 258 K N 0.771 121.184 120.400 0.022 0.000 3.423 258 K HA -0.059 4.271 4.320 0.017 0.000 0.306 258 K C 0.733 177.345 176.600 0.019 0.000 1.331 258 K CA 0.789 57.078 56.287 0.005 0.000 0.905 258 K CB -2.307 nan 32.500 nan 0.000 1.332 258 K HN 0.829 nan 8.250 nan 0.000 0.473 259 G N -0.257 108.569 108.800 0.044 0.000 2.484 259 G HA2 0.366 4.336 3.960 0.017 0.000 0.235 259 G HA3 0.366 4.336 3.960 0.017 0.000 0.235 259 G C 0.638 175.544 174.900 0.010 0.000 1.282 259 G CA 0.345 45.463 45.100 0.030 0.000 0.857 259 G HN 0.634 nan 8.290 nan 0.000 0.571 260 E N -0.080 120.107 120.200 -0.021 0.000 2.481 260 E HA 0.109 4.469 4.350 0.017 0.000 0.198 260 E C 0.381 176.976 176.600 -0.008 0.000 1.027 260 E CA -0.237 56.153 56.400 -0.017 0.000 0.900 260 E CB 0.375 30.053 29.700 -0.037 0.000 0.993 260 E HN 0.413 nan 8.360 nan 0.000 0.482 261 c N 0.000 118.601 118.600 0.002 0.000 2.653 261 c HA 0.000 4.580 4.570 0.017 0.000 0.325 261 c CA 0.000 56.336 56.329 0.011 0.000 1.963 261 c CB 0.000 42.516 42.510 0.009 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568