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 3il1_1_B 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 VNLAVLKLSE 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 0.000 176.618 176.600 0.029 0.000 0.988 4 K CA 0.000 56.297 56.287 0.016 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 5 T N 2.496 117.068 114.554 0.030 0.000 2.870 5 T HA 0.148 4.498 4.350 -0.001 0.000 0.300 5 T C -0.086 174.629 174.700 0.024 0.000 0.989 5 T CA -0.342 61.789 62.100 0.052 0.000 1.139 5 T CB 0.731 69.622 68.868 0.038 0.000 0.920 5 T HN 0.270 nan 8.240 nan 0.000 0.537 6 V N 5.141 125.078 119.914 0.038 0.000 2.455 6 V HA 0.127 4.246 4.120 -0.001 0.000 0.273 6 V C 0.429 176.531 176.094 0.013 0.000 1.045 6 V CA -0.534 61.721 62.300 -0.075 0.000 0.976 6 V CB 1.058 32.669 31.823 -0.355 0.000 0.993 6 V HN 0.671 nan 8.190 nan 0.000 0.475 7 V N 6.708 126.606 119.914 -0.027 0.000 2.455 7 V HA 0.224 4.344 4.120 -0.001 0.000 0.273 7 V C 0.154 176.242 176.094 -0.010 0.000 1.045 7 V CA -0.270 62.029 62.300 -0.001 0.000 0.976 7 V CB 1.286 33.099 31.823 -0.018 0.000 0.993 7 V HN 0.597 nan 8.190 nan 0.000 0.475 8 V N 4.297 124.232 119.914 0.034 0.000 2.370 8 V HA 0.364 4.484 4.120 -0.001 0.000 0.283 8 V C 0.410 176.488 176.094 -0.026 0.000 1.023 8 V CA -0.256 62.051 62.300 0.012 0.000 0.857 8 V CB 1.765 33.637 31.823 0.082 0.000 0.985 8 V HN 0.916 nan 8.190 nan 0.000 0.443 9 T N 3.752 118.272 114.554 -0.056 0.000 2.837 9 T HA 0.612 4.961 4.350 -0.001 0.000 0.285 9 T C -0.183 174.458 174.700 -0.099 0.000 0.984 9 T CA 0.128 62.182 62.100 -0.077 0.000 1.049 9 T CB 1.278 70.102 68.868 -0.074 0.000 0.947 9 T HN 0.946 nan 8.240 nan 0.000 0.472 10 T N 3.516 117.989 114.554 -0.136 0.000 2.618 10 T HA 0.704 5.053 4.350 -0.001 0.000 0.293 10 T C -1.759 172.820 174.700 -0.202 0.000 1.093 10 T CA -0.660 61.344 62.100 -0.161 0.000 1.061 10 T CB 1.050 69.820 68.868 -0.162 0.000 1.498 10 T HN 0.671 nan 8.240 nan 0.000 0.494 11 I N 1.413 121.851 120.570 -0.220 0.000 2.656 11 I HA 0.482 4.651 4.170 -0.001 0.000 0.292 11 I C -1.228 174.781 176.117 -0.181 0.000 1.144 11 I CA -1.165 59.987 61.300 -0.248 0.000 1.038 11 I CB 1.739 39.484 38.000 -0.425 0.000 1.244 11 I HN 0.575 nan 8.210 nan 0.000 0.420 12 L N 6.344 127.483 121.223 -0.140 0.000 2.515 12 L HA 0.250 4.589 4.340 -0.001 0.000 0.281 12 L C -0.530 176.316 176.870 -0.040 0.000 1.131 12 L CA 0.490 55.282 54.840 -0.080 0.000 0.905 12 L CB -0.156 41.873 42.059 -0.050 0.000 1.246 12 L HN 0.483 nan 8.230 nan 0.000 0.463 13 E N 2.279 122.472 120.200 -0.011 0.000 2.334 13 E HA 0.250 4.600 4.350 -0.001 0.000 0.280 13 E C -1.117 175.509 176.600 0.043 0.000 0.899 13 E CA -0.367 56.069 56.400 0.059 0.000 0.813 13 E CB 1.374 31.146 29.700 0.120 0.000 1.318 13 E HN 0.364 nan 8.360 nan 0.000 0.399 14 S N 5.524 121.181 115.700 -0.072 0.000 2.564 14 S HA 0.268 4.737 4.470 -0.001 0.000 0.278 14 S C -1.948 172.171 174.600 -0.802 0.000 1.333 14 S CA -0.812 57.176 58.200 -0.354 0.000 1.048 14 S CB 0.835 63.893 63.200 -0.236 0.000 0.900 14 S HN 0.499 nan 8.310 nan 0.000 0.505 15 P HA 0.258 nan 4.420 nan 0.000 0.262 15 P C -0.222 176.593 177.300 -0.807 0.000 1.651 15 P CA -0.130 62.361 63.100 -1.014 0.000 1.119 15 P CB -0.134 30.882 31.700 -1.141 0.000 1.552 16 Y N -0.360 119.697 120.300 -0.405 0.000 2.206 16 Y HA 0.046 4.595 4.550 -0.001 0.000 0.292 16 Y C 1.261 177.004 175.900 -0.263 0.000 1.123 16 Y CA 0.920 58.890 58.100 -0.216 0.000 1.142 16 Y CB 0.021 38.434 38.460 -0.079 0.000 1.006 16 Y HN -0.246 nan 8.280 nan 0.000 0.518 17 V N 1.051 120.918 119.914 -0.078 0.000 2.711 17 V HA 0.367 4.487 4.120 -0.001 0.000 0.304 17 V C -0.687 175.352 176.094 -0.091 0.000 1.097 17 V CA -0.946 61.283 62.300 -0.118 0.000 0.906 17 V CB 1.866 33.612 31.823 -0.128 0.000 1.015 17 V HN 0.089 nan 8.190 nan 0.000 0.427 18 M N 4.519 124.086 119.600 -0.056 0.000 2.575 18 M HA 0.645 5.124 4.480 -0.001 0.000 0.284 18 M C -0.974 175.371 176.300 0.075 0.000 1.253 18 M CA -0.755 54.542 55.300 -0.005 0.000 0.861 18 M CB 2.469 35.050 32.600 -0.032 0.000 1.733 18 M HN 0.351 nan 8.290 nan 0.000 0.462 19 M N 1.825 121.445 119.600 0.032 0.000 2.200 19 M HA 0.318 4.797 4.480 -0.001 0.000 0.355 19 M C -0.211 176.107 176.300 0.031 0.000 1.283 19 M CA 0.120 55.391 55.300 -0.048 0.000 1.124 19 M CB 0.016 32.445 32.600 -0.284 0.000 1.625 19 M HN 0.538 nan 8.290 nan 0.000 0.463 20 K N 1.427 121.860 120.400 0.054 0.000 2.276 20 K HA -0.021 4.299 4.320 -0.001 0.000 0.259 20 K C 0.989 177.680 176.600 0.151 0.000 1.001 20 K CA -0.234 56.115 56.287 0.104 0.000 0.927 20 K CB 0.704 33.255 32.500 0.086 0.000 0.969 20 K HN 0.337 nan 8.250 nan 0.000 0.490 21 K N 1.885 122.353 120.400 0.115 0.000 2.103 21 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 21 K C 0.910 177.550 176.600 0.066 0.000 1.048 21 K CA 1.737 58.084 56.287 0.099 0.000 0.930 21 K CB -0.131 32.409 32.500 0.066 0.000 0.716 21 K HN 0.629 nan 8.250 nan 0.000 0.444 22 N N -0.091 118.631 118.700 0.037 0.000 2.376 22 N HA -0.025 4.715 4.740 -0.001 0.000 0.249 22 N C 0.688 176.158 175.510 -0.067 0.000 1.140 22 N CA 0.142 53.172 53.050 -0.033 0.000 0.870 22 N CB -0.781 37.694 38.487 -0.020 0.000 1.124 22 N HN 0.466 nan 8.380 nan 0.000 0.505 23 H N 0.759 119.801 119.070 -0.047 0.000 2.422 23 H HA -0.111 4.444 4.556 -0.001 0.000 0.298 23 H C 1.580 176.857 175.328 -0.085 0.000 1.098 23 H CA 1.744 57.737 56.048 -0.091 0.000 1.315 23 H CB 0.029 29.715 29.762 -0.126 0.000 1.382 23 H HN 0.305 nan 8.280 nan 0.000 0.523 24 E N 0.779 120.612 120.200 -0.611 0.000 2.265 24 E HA -0.147 4.203 4.350 -0.001 0.000 0.196 24 E C 1.176 177.678 176.600 -0.163 0.000 0.996 24 E CA 0.847 57.025 56.400 -0.369 0.000 0.832 24 E CB -0.226 29.248 29.700 -0.377 0.000 0.756 24 E HN 0.530 nan 8.360 nan 0.000 0.491 25 M N 0.639 120.160 119.600 -0.132 0.000 2.383 25 M HA 0.365 4.844 4.480 -0.001 0.000 0.247 25 M C 0.368 176.636 176.300 -0.053 0.000 1.117 25 M CA -0.064 55.191 55.300 -0.076 0.000 0.995 25 M CB -0.119 32.443 32.600 -0.063 0.000 1.480 25 M HN -0.002 nan 8.290 nan 0.000 0.485 26 L N -0.690 120.501 121.223 -0.054 0.000 2.286 26 L HA 0.532 4.871 4.340 -0.001 0.000 0.265 26 L C 0.270 177.111 176.870 -0.048 0.000 1.012 26 L CA -0.807 54.008 54.840 -0.043 0.000 0.818 26 L CB 1.823 43.859 42.059 -0.038 0.000 1.337 26 L HN -0.073 nan 8.230 nan 0.000 0.438 27 E N 0.090 120.263 120.200 -0.046 0.000 2.238 27 E HA 0.443 4.792 4.350 -0.001 0.000 0.267 27 E C 0.165 176.737 176.600 -0.047 0.000 0.887 27 E CA 0.275 56.650 56.400 -0.042 0.000 0.769 27 E CB 2.112 31.794 29.700 -0.029 0.000 1.187 27 E HN 0.738 nan 8.360 nan 0.000 0.416 28 G N 4.093 112.872 108.800 -0.036 0.000 2.651 28 G HA2 -0.417 3.542 3.960 -0.001 0.000 0.315 28 G HA3 -0.417 3.542 3.960 -0.001 0.000 0.315 28 G C 0.873 175.778 174.900 0.008 0.000 1.258 28 G CA 0.658 45.753 45.100 -0.010 0.000 1.002 28 G HN 0.600 nan 8.290 nan 0.000 0.551 29 N N 1.465 120.177 118.700 0.021 0.000 2.364 29 N HA -0.026 4.713 4.740 -0.001 0.000 0.183 29 N C 1.891 177.454 175.510 0.089 0.000 1.022 29 N CA 1.262 54.376 53.050 0.107 0.000 0.883 29 N CB -0.197 38.276 38.487 -0.024 0.000 0.965 29 N HN 0.588 nan 8.380 nan 0.000 0.438 30 E N 0.678 120.877 120.200 -0.002 0.000 2.418 30 E HA -0.040 4.309 4.350 -0.001 0.000 0.197 30 E C 1.455 178.014 176.600 -0.069 0.000 1.026 30 E CA 0.201 56.596 56.400 -0.009 0.000 0.862 30 E CB 0.035 29.726 29.700 -0.014 0.000 0.799 30 E HN 0.413 nan 8.360 nan 0.000 0.518 31 R N -0.445 119.913 120.500 -0.236 0.000 2.235 31 R HA -0.042 4.298 4.340 -0.001 0.000 0.213 31 R C 0.148 176.170 176.300 -0.462 0.000 1.059 31 R CA 0.650 56.494 56.100 -0.426 0.000 0.997 31 R CB 0.139 29.976 30.300 -0.773 0.000 0.884 31 R HN 0.073 nan 8.270 nan 0.000 0.462 32 Y N 0.349 120.664 120.300 0.025 0.000 2.509 32 Y HA 0.298 4.847 4.550 -0.001 0.000 0.341 32 Y C -0.013 175.897 175.900 0.017 0.000 1.038 32 Y CA -1.518 56.581 58.100 -0.001 0.000 1.089 32 Y CB 1.411 39.861 38.460 -0.017 0.000 1.241 32 Y HN -0.015 nan 8.280 nan 0.000 0.468 33 E N 0.395 120.685 120.200 0.150 0.000 2.393 33 E HA 0.878 5.227 4.350 -0.001 0.000 0.273 33 E C -0.614 175.846 176.600 -0.233 0.000 0.918 33 E CA -1.262 55.184 56.400 0.076 0.000 0.773 33 E CB 2.803 32.633 29.700 0.217 0.000 1.275 33 E HN 0.892 nan 8.360 nan 0.000 0.451 34 G N 0.196 108.627 108.800 -0.615 0.000 2.368 34 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.302 34 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.302 34 G C -0.606 173.586 174.900 -1.180 0.000 1.329 34 G CA -0.338 43.884 45.100 -1.463 0.000 0.935 34 G HN 0.605 nan 8.290 nan 0.000 0.590 35 Y N -0.120 119.359 120.300 -1.369 0.000 2.114 35 Y HA -0.177 4.373 4.550 -0.001 0.000 0.282 35 Y C 2.962 178.772 175.900 -0.150 0.000 1.165 35 Y CA 3.211 61.005 58.100 -0.511 0.000 1.148 35 Y CB -0.380 38.014 38.460 -0.109 0.000 0.972 35 Y HN 0.536 nan 8.280 nan 0.000 0.504 36 C N -1.187 118.163 119.300 0.083 0.000 2.464 36 C HA -0.055 4.404 4.460 -0.001 0.000 0.278 36 C C 2.750 177.687 174.990 -0.088 0.000 1.375 36 C CA 0.769 59.806 59.018 0.032 0.000 1.761 36 C CB -1.061 26.745 27.740 0.109 0.000 1.944 36 C HN 0.506 nan 8.230 nan 0.000 0.509 37 V N 1.157 121.018 119.914 -0.088 0.000 2.358 37 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 37 V C 2.116 178.209 176.094 -0.001 0.000 1.047 37 V CA 2.154 64.445 62.300 -0.016 0.000 1.035 37 V CB -0.654 31.181 31.823 0.020 0.000 0.658 37 V HN 0.439 nan 8.190 nan 0.000 0.452 38 D N -0.012 120.375 120.400 -0.022 0.000 2.097 38 D HA -0.146 4.493 4.640 -0.001 0.000 0.195 38 D C 1.946 178.185 176.300 -0.101 0.000 0.989 38 D CA 1.195 55.201 54.000 0.010 0.000 0.827 38 D CB -0.335 40.529 40.800 0.105 0.000 0.966 38 D HN 0.338 nan 8.370 nan 0.000 0.456 39 L N 0.803 121.888 121.223 -0.231 0.000 2.056 39 L HA -0.024 4.316 4.340 -0.001 0.000 0.207 39 L C 2.059 178.789 176.870 -0.234 0.000 1.078 39 L CA 1.727 56.396 54.840 -0.285 0.000 0.749 39 L CB -0.876 40.922 42.059 -0.434 0.000 0.901 39 L HN -0.026 nan 8.230 nan 0.000 0.433 40 A N -0.230 122.457 122.820 -0.221 0.000 1.883 40 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 40 A C 2.495 179.815 177.584 -0.440 0.000 1.186 40 A CA 2.065 53.913 52.037 -0.315 0.000 0.624 40 A CB -1.297 17.546 19.000 -0.261 0.000 0.822 40 A HN 0.596 nan 8.150 nan 0.000 0.444 41 A N -0.493 122.206 122.820 -0.202 0.000 1.892 41 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 41 A C 1.999 179.514 177.584 -0.116 0.000 1.188 41 A CA 1.859 53.855 52.037 -0.070 0.000 0.631 41 A CB -0.497 18.557 19.000 0.090 0.000 0.822 41 A HN 0.519 nan 8.150 nan 0.000 0.447 42 E N -0.293 119.855 120.200 -0.087 0.000 2.047 42 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 42 E C 2.104 178.695 176.600 -0.016 0.000 0.987 42 E CA 0.925 57.325 56.400 0.001 0.000 0.799 42 E CB -0.363 29.337 29.700 0.001 0.000 0.752 42 E HN 0.548 nan 8.360 nan 0.000 0.449 43 I N 1.204 121.686 120.570 -0.147 0.000 2.208 43 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 43 I C 2.429 178.336 176.117 -0.350 0.000 1.097 43 I CA 1.235 62.436 61.300 -0.166 0.000 1.363 43 I CB -1.388 36.524 38.000 -0.147 0.000 1.051 43 I HN -0.039 nan 8.210 nan 0.000 0.413 44 A N 0.588 123.045 122.820 -0.605 0.000 1.930 44 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 44 A C 2.467 179.665 177.584 -0.644 0.000 1.175 44 A CA 1.685 53.037 52.037 -1.142 0.000 0.627 44 A CB -0.512 17.947 19.000 -0.901 0.000 0.815 44 A HN 0.428 nan 8.150 nan 0.000 0.443 45 K N -1.005 119.203 120.400 -0.320 0.000 2.026 45 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 45 K C 1.818 178.262 176.600 -0.260 0.000 1.048 45 K CA 1.653 57.801 56.287 -0.231 0.000 0.929 45 K CB -0.408 31.986 32.500 -0.176 0.000 0.713 45 K HN 0.644 nan 8.250 nan 0.000 0.439 46 H N -0.754 118.207 119.070 -0.182 0.000 2.502 46 H HA -0.009 4.546 4.556 -0.001 0.000 0.283 46 H C 1.807 177.071 175.328 -0.107 0.000 1.015 46 H CA 1.180 57.158 56.048 -0.117 0.000 1.298 46 H CB 0.239 29.948 29.762 -0.088 0.000 1.411 46 H HN 0.341 nan 8.280 nan 0.000 0.556 47 C N -0.531 118.720 119.300 -0.083 0.000 2.780 47 C HA 0.264 4.724 4.460 -0.001 0.000 0.267 47 C C 1.654 176.635 174.990 -0.016 0.000 1.266 47 C CA 0.574 59.583 59.018 -0.015 0.000 1.709 47 C CB -0.174 27.619 27.740 0.088 0.000 1.975 47 C HN 0.782 nan 8.230 nan 0.000 0.582 48 G N 1.742 110.454 108.800 -0.146 0.000 2.212 48 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.255 48 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.255 48 G C -0.297 174.626 174.900 0.039 0.000 1.062 48 G CA 0.464 45.526 45.100 -0.064 0.000 0.815 48 G HN 0.718 nan 8.290 nan 0.000 0.497 49 F N -1.469 118.505 119.950 0.040 0.000 2.577 49 F HA 0.879 5.405 4.527 -0.001 0.000 0.318 49 F C 0.005 175.880 175.800 0.125 0.000 1.065 49 F CA -2.415 55.621 58.000 0.061 0.000 0.929 49 F CB 1.224 40.252 39.000 0.047 0.000 1.237 49 F HN 0.003 nan 8.300 nan 0.000 0.468 50 K N 1.512 122.158 120.400 0.410 0.000 2.118 50 K HA 0.449 4.768 4.320 -0.001 0.000 0.264 50 K C -1.514 175.391 176.600 0.508 0.000 1.000 50 K CA -0.649 55.841 56.287 0.338 0.000 0.929 50 K CB 1.444 34.033 32.500 0.148 0.000 1.021 50 K HN 0.852 nan 8.250 nan 0.000 0.463 51 Y N -1.564 118.860 120.300 0.207 0.000 2.597 51 Y HA 0.533 5.082 4.550 -0.001 0.000 0.340 51 Y C -1.403 174.558 175.900 0.103 0.000 1.097 51 Y CA -1.422 56.792 58.100 0.190 0.000 1.037 51 Y CB 1.399 40.046 38.460 0.313 0.000 1.305 51 Y HN 0.410 nan 8.280 nan 0.000 0.463 52 K N 3.020 123.493 120.400 0.120 0.000 2.545 52 K HA 0.548 4.868 4.320 -0.001 0.000 0.252 52 K C -1.790 174.878 176.600 0.114 0.000 0.948 52 K CA -0.567 55.736 56.287 0.027 0.000 0.827 52 K CB 1.207 33.718 32.500 0.018 0.000 1.128 52 K HN 0.885 nan 8.250 nan 0.000 0.429 53 L N 3.842 125.136 121.223 0.119 0.000 2.367 53 L HA 0.276 4.616 4.340 -0.001 0.000 0.275 53 L C 0.193 177.060 176.870 -0.005 0.000 1.129 53 L CA -0.079 54.797 54.840 0.060 0.000 0.839 53 L CB 0.958 43.022 42.059 0.008 0.000 1.133 53 L HN 0.765 nan 8.230 nan 0.000 0.453 54 T N 0.826 115.340 114.554 -0.067 0.000 2.881 54 T HA 0.527 4.877 4.350 -0.001 0.000 0.290 54 T C -0.386 174.238 174.700 -0.127 0.000 1.000 54 T CA -0.885 61.180 62.100 -0.059 0.000 0.978 54 T CB 1.574 70.430 68.868 -0.020 0.000 0.997 54 T HN 0.129 nan 8.240 nan 0.000 0.443 55 I N 3.434 123.928 120.570 -0.126 0.000 2.496 55 I HA 0.190 4.359 4.170 -0.001 0.000 0.285 55 I C 1.111 177.176 176.117 -0.088 0.000 1.080 55 I CA -1.072 60.145 61.300 -0.138 0.000 1.404 55 I CB 1.029 38.964 38.000 -0.109 0.000 1.403 55 I HN 0.678 nan 8.210 nan 0.000 0.539 56 V N 7.523 127.374 119.914 -0.106 0.000 2.617 56 V HA 0.121 4.241 4.120 -0.001 0.000 0.304 56 V C 1.583 177.645 176.094 -0.053 0.000 1.040 56 V CA 0.756 63.008 62.300 -0.080 0.000 1.149 56 V CB 0.983 32.742 31.823 -0.107 0.000 0.914 56 V HN 1.024 nan 8.190 nan 0.000 0.487 57 G N 5.027 113.811 108.800 -0.026 0.000 2.476 57 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.218 57 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.218 57 G C 0.880 175.774 174.900 -0.010 0.000 1.164 57 G CA 1.018 46.111 45.100 -0.012 0.000 0.768 57 G HN 1.017 nan 8.290 nan 0.000 0.560 58 D N -0.750 119.645 120.400 -0.007 0.000 2.339 58 D HA 0.227 4.866 4.640 -0.001 0.000 0.217 58 D C 1.659 177.952 176.300 -0.012 0.000 1.050 58 D CA 0.523 54.523 54.000 0.001 0.000 0.856 58 D CB -0.624 40.188 40.800 0.019 0.000 0.922 58 D HN 0.560 nan 8.370 nan 0.000 0.518 59 G N 0.338 109.111 108.800 -0.044 0.000 2.179 59 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.257 59 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.257 59 G C 0.055 174.897 174.900 -0.097 0.000 1.010 59 G CA 0.499 45.554 45.100 -0.076 0.000 0.736 59 G HN 0.493 nan 8.290 nan 0.000 0.513 60 K N -1.770 118.581 120.400 -0.083 0.000 2.238 60 K HA 0.624 4.943 4.320 -0.001 0.000 0.239 60 K C 0.650 177.181 176.600 -0.116 0.000 0.987 60 K CA -1.058 55.208 56.287 -0.035 0.000 0.857 60 K CB 1.114 33.652 32.500 0.064 0.000 1.154 60 K HN 0.012 nan 8.250 nan 0.000 0.439 61 Y N 0.290 120.618 120.300 0.047 0.000 2.201 61 Y HA 0.123 4.672 4.550 -0.002 0.000 0.292 61 Y C 1.078 177.029 175.900 0.085 0.000 1.119 61 Y CA 0.934 59.059 58.100 0.042 0.000 1.127 61 Y CB 0.599 39.080 38.460 0.035 0.000 1.019 61 Y HN 0.768 nan 8.280 nan 0.000 0.514 62 G N -0.632 108.344 108.800 0.293 0.000 2.196 62 G HA2 0.484 4.444 3.960 -0.001 0.000 0.215 62 G HA3 0.484 4.444 3.960 -0.001 0.000 0.215 62 G C -1.763 173.366 174.900 0.382 0.000 1.640 62 G CA -0.455 44.836 45.100 0.319 0.000 0.946 62 G HN 0.428 nan 8.290 nan 0.000 0.710 63 A N 2.145 125.160 122.820 0.324 0.000 2.572 63 A HA 0.933 5.252 4.320 -0.001 0.000 0.295 63 A C -0.343 177.119 177.584 -0.203 0.000 1.072 63 A CA -0.824 51.278 52.037 0.107 0.000 0.691 63 A CB 1.809 20.831 19.000 0.037 0.000 1.291 63 A HN 1.078 nan 8.150 nan 0.000 0.404 64 R N 1.153 121.225 120.500 -0.713 0.000 2.229 64 R HA 0.317 4.656 4.340 -0.001 0.000 0.328 64 R C -0.863 175.184 176.300 -0.422 0.000 1.009 64 R CA -0.490 55.052 56.100 -0.931 0.000 0.864 64 R CB 0.651 30.062 30.300 -1.482 0.000 1.085 64 R HN 0.797 nan 8.270 nan 0.000 0.453 65 D N 3.485 123.725 120.400 -0.267 0.000 2.493 65 D HA -0.033 4.606 4.640 -0.001 0.000 0.240 65 D C 0.852 177.065 176.300 -0.145 0.000 1.142 65 D CA 0.466 54.377 54.000 -0.148 0.000 0.872 65 D CB 1.393 42.141 40.800 -0.087 0.000 1.173 65 D HN 0.647 nan 8.370 nan 0.000 0.467 66 A N 4.183 126.941 122.820 -0.103 0.000 1.908 66 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 66 A C 1.583 179.131 177.584 -0.061 0.000 1.181 66 A CA 2.265 54.254 52.037 -0.080 0.000 0.627 66 A CB -0.436 18.536 19.000 -0.047 0.000 0.818 66 A HN 0.770 nan 8.150 nan 0.000 0.445 67 D N -1.190 119.181 120.400 -0.049 0.000 2.232 67 D HA -0.090 4.549 4.640 -0.001 0.000 0.220 67 D C 1.930 178.208 176.300 -0.036 0.000 0.982 67 D CA 1.747 55.727 54.000 -0.034 0.000 0.892 67 D CB -1.211 39.575 40.800 -0.023 0.000 1.040 67 D HN 0.399 nan 8.370 nan 0.000 0.463 68 T N -2.414 112.117 114.554 -0.038 0.000 2.915 68 T HA -0.101 4.248 4.350 -0.001 0.000 0.269 68 T C 0.973 175.654 174.700 -0.032 0.000 1.071 68 T CA 0.954 63.036 62.100 -0.030 0.000 1.132 68 T CB -0.408 68.444 68.868 -0.027 0.000 0.878 68 T HN 0.080 nan 8.240 nan 0.000 0.479 69 K N 0.284 120.642 120.400 -0.069 0.000 3.341 69 K HA -0.113 4.207 4.320 -0.001 0.000 0.305 69 K C -0.122 176.432 176.600 -0.076 0.000 1.270 69 K CA 0.490 56.717 56.287 -0.100 0.000 0.897 69 K CB -2.462 30.013 32.500 -0.041 0.000 1.264 69 K HN 0.584 nan 8.250 nan 0.000 0.468 70 I N 0.572 121.120 120.570 -0.036 0.000 2.428 70 I HA 0.135 4.304 4.170 -0.001 0.000 0.289 70 I C 0.705 176.875 176.117 0.088 0.000 1.019 70 I CA -0.578 60.785 61.300 0.104 0.000 1.351 70 I CB 0.457 38.492 38.000 0.058 0.000 1.412 70 I HN -0.027 nan 8.210 nan 0.000 0.513 71 W N 6.263 127.739 121.300 0.292 0.000 2.272 71 W HA 0.168 4.828 4.660 0.000 0.000 0.318 71 W C 0.513 177.162 176.519 0.217 0.000 1.255 71 W CA -0.141 57.312 57.345 0.181 0.000 1.200 71 W CB 0.580 30.058 29.460 0.031 0.000 1.170 71 W HN 0.526 nan 8.180 nan 0.000 0.549 72 N N 1.606 120.526 118.700 0.365 0.000 2.725 72 N HA 0.762 5.502 4.740 -0.001 0.000 0.312 72 N C 0.667 176.312 175.510 0.225 0.000 1.295 72 N CA 0.066 53.265 53.050 0.248 0.000 0.914 72 N CB -0.213 38.360 38.487 0.143 0.000 1.177 72 N HN 0.673 nan 8.380 nan 0.000 0.601 73 G N -0.538 108.344 108.800 0.136 0.000 2.598 73 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.269 73 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.269 73 G C 0.741 175.671 174.900 0.050 0.000 1.289 73 G CA 0.739 45.885 45.100 0.077 0.000 0.926 73 G HN 0.675 nan 8.290 nan 0.000 0.567 74 M N -0.684 118.916 119.600 0.001 0.000 2.159 74 M HA -0.105 4.375 4.480 -0.001 0.000 0.263 74 M C 2.812 179.083 176.300 -0.048 0.000 1.063 74 M CA 1.990 57.269 55.300 -0.035 0.000 1.110 74 M CB -0.549 32.014 32.600 -0.061 0.000 1.374 74 M HN 0.369 nan 8.290 nan 0.000 0.411 75 V N 0.326 120.224 119.914 -0.025 0.000 2.332 75 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 75 V C 2.589 178.560 176.094 -0.205 0.000 1.055 75 V CA 2.197 64.397 62.300 -0.167 0.000 1.038 75 V CB -1.729 29.985 31.823 -0.182 0.000 0.651 75 V HN 0.634 nan 8.190 nan 0.000 0.450 76 G N -0.215 108.592 108.800 0.011 0.000 2.446 76 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 76 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 76 G C 1.429 176.355 174.900 0.043 0.000 1.168 76 G CA 0.849 46.007 45.100 0.097 0.000 0.771 76 G HN 0.533 nan 8.290 nan 0.000 0.551 77 E N 0.410 120.632 120.200 0.038 0.000 2.130 77 E HA -0.110 4.239 4.350 -0.001 0.000 0.196 77 E C 2.647 179.214 176.600 -0.055 0.000 0.998 77 E CA 0.701 57.112 56.400 0.018 0.000 0.806 77 E CB -0.269 29.424 29.700 -0.011 0.000 0.738 77 E HN 0.455 nan 8.360 nan 0.000 0.459 78 L N 0.362 121.501 121.223 -0.140 0.000 2.044 78 L HA -0.133 4.206 4.340 -0.001 0.000 0.205 78 L C 2.630 179.348 176.870 -0.253 0.000 1.075 78 L CA 0.698 55.420 54.840 -0.198 0.000 0.747 78 L CB -0.492 41.411 42.059 -0.259 0.000 0.903 78 L HN -0.020 nan 8.230 nan 0.000 0.435 79 V N -1.027 118.646 119.914 -0.402 0.000 2.343 79 V HA -0.288 3.832 4.120 -0.001 0.000 0.247 79 V C 1.876 177.689 176.094 -0.468 0.000 1.051 79 V CA 1.729 63.690 62.300 -0.566 0.000 1.036 79 V CB -0.584 30.690 31.823 -0.915 0.000 0.654 79 V HN 0.362 nan 8.190 nan 0.000 0.451 80 Y N 0.124 120.399 120.300 -0.041 0.000 2.466 80 Y HA 0.461 5.010 4.550 -0.001 0.000 0.272 80 Y C 1.830 177.713 175.900 -0.027 0.000 1.169 80 Y CA 0.071 58.162 58.100 -0.016 0.000 1.285 80 Y CB -0.226 38.240 38.460 0.011 0.000 1.078 80 Y HN 0.302 nan 8.280 nan 0.000 0.523 81 G N 0.021 108.842 108.800 0.036 0.000 2.132 81 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.228 81 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.228 81 G C 1.261 176.167 174.900 0.009 0.000 1.000 81 G CA 0.316 45.419 45.100 0.005 0.000 0.693 81 G HN 0.206 nan 8.290 nan 0.000 0.515 82 K N -0.274 120.139 120.400 0.022 0.000 2.305 82 K HA 0.486 4.805 4.320 -0.001 0.000 0.199 82 K C 1.246 177.838 176.600 -0.014 0.000 1.047 82 K CA 1.298 57.593 56.287 0.013 0.000 0.976 82 K CB 0.240 32.758 32.500 0.031 0.000 0.765 82 K HN 1.150 nan 8.250 nan 0.000 0.474 83 A N 0.571 123.369 122.820 -0.036 0.000 2.515 83 A HA 0.443 4.763 4.320 -0.001 0.000 0.296 83 A C -0.425 177.109 177.584 -0.083 0.000 1.094 83 A CA -0.654 51.350 52.037 -0.056 0.000 0.718 83 A CB 1.216 20.181 19.000 -0.059 0.000 1.307 83 A HN -0.068 nan 8.150 nan 0.000 0.408 84 D N -0.149 120.193 120.400 -0.098 0.000 2.355 84 D HA 0.219 4.858 4.640 -0.001 0.000 0.206 84 D C 0.033 176.241 176.300 -0.152 0.000 1.010 84 D CA 1.125 55.047 54.000 -0.131 0.000 0.875 84 D CB 0.796 41.501 40.800 -0.159 0.000 0.966 84 D HN 0.462 nan 8.370 nan 0.000 0.512 85 I N -0.287 120.202 120.570 -0.135 0.000 2.908 85 I HA 0.437 4.606 4.170 -0.001 0.000 0.300 85 I C -2.051 174.006 176.117 -0.100 0.000 1.385 85 I CA -0.808 60.414 61.300 -0.129 0.000 1.004 85 I CB 2.147 40.065 38.000 -0.137 0.000 1.309 85 I HN -0.196 nan 8.210 nan 0.000 0.449 86 A N 7.628 130.391 122.820 -0.095 0.000 2.330 86 A HA 0.829 5.148 4.320 -0.001 0.000 0.313 86 A C -1.199 176.367 177.584 -0.030 0.000 1.124 86 A CA -0.419 51.577 52.037 -0.069 0.000 0.774 86 A CB 0.907 19.860 19.000 -0.079 0.000 1.198 86 A HN 0.557 nan 8.150 nan 0.000 0.465 87 I N 2.290 122.837 120.570 -0.038 0.000 2.448 87 I HA 0.629 4.798 4.170 -0.001 0.000 0.281 87 I C 0.131 176.230 176.117 -0.030 0.000 1.027 87 I CA 0.047 61.322 61.300 -0.042 0.000 1.111 87 I CB 1.455 39.395 38.000 -0.100 0.000 1.236 87 I HN 0.867 nan 8.210 nan 0.000 0.452 88 A N 7.508 130.355 122.820 0.045 0.000 2.544 88 A HA 0.648 4.967 4.320 -0.001 0.000 0.291 88 A C -2.851 174.695 177.584 -0.063 0.000 1.055 88 A CA -0.874 51.150 52.037 -0.021 0.000 0.651 88 A CB 1.245 20.204 19.000 -0.068 0.000 1.296 88 A HN 0.346 nan 8.150 nan 0.000 0.431 89 P HA 0.289 nan 4.420 nan 0.000 0.226 89 P C -0.809 175.940 177.300 -0.917 0.000 1.783 89 P CA 0.220 62.501 63.100 -1.365 0.000 0.980 89 P CB -0.409 30.229 31.700 -1.770 0.000 1.967 90 L N 2.036 123.071 121.223 -0.312 0.000 2.265 90 L HA 0.347 4.686 4.340 -0.001 0.000 0.289 90 L C 0.055 177.023 176.870 0.164 0.000 1.033 90 L CA 0.018 54.900 54.840 0.070 0.000 0.814 90 L CB 0.929 43.135 42.059 0.245 0.000 1.203 90 L HN -0.062 nan 8.230 nan 0.000 0.423 91 T N 6.247 120.869 114.554 0.113 0.000 2.870 91 T HA 0.338 4.687 4.350 -0.001 0.000 0.300 91 T C 0.559 175.082 174.700 -0.295 0.000 0.989 91 T CA 0.022 62.130 62.100 0.013 0.000 1.139 91 T CB 0.107 68.957 68.868 -0.031 0.000 0.920 91 T HN 0.411 nan 8.240 nan 0.000 0.537 92 I N 4.333 124.565 120.570 -0.564 0.000 2.505 92 I HA 0.197 4.366 4.170 -0.001 0.000 0.287 92 I C 1.148 176.977 176.117 -0.479 0.000 1.104 92 I CA 0.097 60.807 61.300 -0.984 0.000 1.387 92 I CB 0.105 37.649 38.000 -0.760 0.000 1.404 92 I HN 0.718 nan 8.210 nan 0.000 0.528 93 T N 2.922 117.272 114.554 -0.340 0.000 2.883 93 T HA 0.327 4.676 4.350 -0.001 0.000 0.296 93 T C 0.448 175.135 174.700 -0.022 0.000 1.117 93 T CA -0.896 61.136 62.100 -0.114 0.000 1.006 93 T CB 1.674 70.530 68.868 -0.019 0.000 1.191 93 T HN 0.354 nan 8.240 nan 0.000 0.508 94 L N 2.441 123.665 121.223 0.001 0.000 2.017 94 L HA 0.022 4.361 4.340 -0.001 0.000 0.208 94 L C 2.602 179.521 176.870 0.081 0.000 1.073 94 L CA 2.496 57.355 54.840 0.031 0.000 0.745 94 L CB -0.918 41.150 42.059 0.015 0.000 0.894 94 L HN 0.776 nan 8.230 nan 0.000 0.432 95 V N -2.708 117.274 119.914 0.112 0.000 2.626 95 V HA -0.151 3.968 4.120 -0.001 0.000 0.252 95 V C 2.533 178.779 176.094 0.255 0.000 1.067 95 V CA 1.637 64.052 62.300 0.191 0.000 1.081 95 V CB -1.070 30.883 31.823 0.217 0.000 0.686 95 V HN 0.436 nan 8.190 nan 0.000 0.468 96 R N 0.442 121.069 120.500 0.213 0.000 2.075 96 R HA -0.040 4.299 4.340 -0.001 0.000 0.226 96 R C 2.376 178.748 176.300 0.121 0.000 1.114 96 R CA 1.337 57.511 56.100 0.122 0.000 0.972 96 R CB -0.359 30.115 30.300 0.289 0.000 0.869 96 R HN 0.536 nan 8.270 nan 0.000 0.437 97 E N 1.440 121.775 120.200 0.225 0.000 2.267 97 E HA -0.192 4.157 4.350 -0.001 0.000 0.197 97 E C 1.148 177.787 176.600 0.066 0.000 0.998 97 E CA 1.317 57.833 56.400 0.194 0.000 0.830 97 E CB 0.086 29.881 29.700 0.158 0.000 0.751 97 E HN 0.337 nan 8.360 nan 0.000 0.491 98 E N -1.045 119.187 120.200 0.054 0.000 2.285 98 E HA -0.065 4.285 4.350 -0.001 0.000 0.194 98 E C 1.645 178.236 176.600 -0.015 0.000 0.997 98 E CA 1.024 57.445 56.400 0.035 0.000 0.845 98 E CB 0.436 30.181 29.700 0.075 0.000 0.782 98 E HN 0.362 nan 8.360 nan 0.000 0.491 99 V N -1.661 118.196 119.914 -0.095 0.000 3.612 99 V HA 0.298 4.417 4.120 -0.001 0.000 0.268 99 V C 0.585 176.502 176.094 -0.295 0.000 1.365 99 V CA -0.344 61.830 62.300 -0.210 0.000 1.044 99 V CB -0.213 31.393 31.823 -0.361 0.000 0.820 99 V HN 0.115 nan 8.190 nan 0.000 0.444 100 I N -2.905 117.492 120.570 -0.289 0.000 3.191 100 I HA 0.751 4.920 4.170 -0.001 0.000 0.313 100 I C -1.647 174.295 176.117 -0.293 0.000 1.193 100 I CA -0.828 60.265 61.300 -0.345 0.000 0.968 100 I CB 2.193 39.886 38.000 -0.512 0.000 1.262 100 I HN -0.193 nan 8.210 nan 0.000 0.456 101 D N 1.729 121.939 120.400 -0.316 0.000 2.181 101 D HA 0.585 5.224 4.640 -0.001 0.000 0.248 101 D C -1.373 174.730 176.300 -0.328 0.000 1.020 101 D CA 0.244 54.124 54.000 -0.201 0.000 0.891 101 D CB 1.956 42.686 40.800 -0.117 0.000 1.187 101 D HN 0.313 nan 8.370 nan 0.000 0.443 102 F N 0.436 120.372 119.950 -0.023 0.000 2.520 102 F HA 0.230 4.756 4.527 -0.002 0.000 0.322 102 F C 1.066 176.877 175.800 0.019 0.000 1.103 102 F CA -0.870 57.132 58.000 0.003 0.000 0.926 102 F CB 1.559 40.560 39.000 0.001 0.000 1.154 102 F HN 0.149 nan 8.300 nan 0.000 0.453 103 S N 2.539 118.385 115.700 0.242 0.000 2.598 103 S HA 0.258 4.728 4.470 -0.001 0.000 0.256 103 S C 0.118 174.819 174.600 0.168 0.000 1.350 103 S CA -0.954 57.351 58.200 0.176 0.000 0.984 103 S CB 0.452 63.761 63.200 0.182 0.000 0.930 103 S HN 0.423 nan 8.310 nan 0.000 0.577 104 K N 1.875 122.343 120.400 0.113 0.000 2.440 104 K HA 0.195 4.515 4.320 -0.001 0.000 0.270 104 K C -2.258 174.398 176.600 0.093 0.000 0.980 104 K CA -1.512 54.819 56.287 0.074 0.000 0.953 104 K CB -0.516 32.016 32.500 0.053 0.000 0.925 104 K HN 0.564 nan 8.250 nan 0.000 0.497 105 P HA -0.011 nan 4.420 nan 0.000 0.268 105 P C 0.199 177.509 177.300 0.016 0.000 1.204 105 P CA 0.073 63.131 63.100 -0.069 0.000 0.768 105 P CB 0.131 31.730 31.700 -0.169 0.000 0.842 106 F N 1.212 121.215 119.950 0.089 0.000 2.754 106 F HA 0.451 4.978 4.527 -0.001 0.000 0.297 106 F C 0.690 176.557 175.800 0.111 0.000 1.122 106 F CA -0.274 57.797 58.000 0.118 0.000 1.400 106 F CB 0.140 39.250 39.000 0.184 0.000 1.117 106 F HN 0.119 nan 8.300 nan 0.000 0.587 107 M N 1.295 120.697 119.600 -0.330 0.000 2.413 107 M HA 0.424 4.903 4.480 -0.001 0.000 0.287 107 M C -1.236 174.803 176.300 -0.434 0.000 1.186 107 M CA -0.655 54.484 55.300 -0.268 0.000 0.927 107 M CB 2.037 34.527 32.600 -0.184 0.000 1.715 107 M HN 0.090 nan 8.290 nan 0.000 0.478 108 S N 5.163 120.660 115.700 -0.338 0.000 2.617 108 S HA 0.914 5.383 4.470 -0.001 0.000 0.283 108 S C -0.758 173.595 174.600 -0.412 0.000 1.189 108 S CA -0.719 57.265 58.200 -0.360 0.000 1.036 108 S CB 1.708 64.768 63.200 -0.232 0.000 1.014 108 S HN 0.815 nan 8.310 nan 0.000 0.522 109 L N -1.749 119.217 121.223 -0.428 0.000 2.838 109 L HA 1.002 5.341 4.340 -0.001 0.000 0.266 109 L C -0.512 176.175 176.870 -0.306 0.000 1.040 109 L CA -0.550 54.073 54.840 -0.360 0.000 0.906 109 L CB 0.962 42.748 42.059 -0.455 0.000 1.501 109 L HN 1.018 nan 8.230 nan 0.000 0.407 110 G N 0.236 108.887 108.800 -0.248 0.000 2.660 110 G HA2 0.638 4.598 3.960 -0.001 0.000 0.294 110 G HA3 0.638 4.598 3.960 -0.001 0.000 0.294 110 G C -1.019 173.724 174.900 -0.261 0.000 1.369 110 G CA -0.871 44.066 45.100 -0.272 0.000 0.912 110 G HN 0.675 nan 8.290 nan 0.000 0.479 111 I N 1.563 121.913 120.570 -0.366 0.000 2.710 111 I HA 0.270 4.439 4.170 -0.001 0.000 0.286 111 I C 0.919 176.907 176.117 -0.216 0.000 1.181 111 I CA 0.641 61.745 61.300 -0.327 0.000 1.430 111 I CB 0.922 38.600 38.000 -0.536 0.000 1.367 111 I HN 0.583 nan 8.210 nan 0.000 0.577 112 S N 6.149 121.773 115.700 -0.127 0.000 2.651 112 S HA 0.716 5.185 4.470 -0.001 0.000 0.279 112 S C -0.811 173.763 174.600 -0.043 0.000 1.148 112 S CA -0.996 57.162 58.200 -0.069 0.000 0.837 112 S CB 1.663 64.841 63.200 -0.037 0.000 1.138 112 S HN 0.389 nan 8.310 nan 0.000 0.478 113 I N 1.655 122.214 120.570 -0.018 0.000 2.377 113 I HA 0.416 4.585 4.170 -0.001 0.000 0.293 113 I C -0.229 175.902 176.117 0.022 0.000 0.987 113 I CA -0.533 60.759 61.300 -0.013 0.000 1.185 113 I CB 1.734 39.719 38.000 -0.024 0.000 1.341 113 I HN 0.657 nan 8.210 nan 0.000 0.455 114 M N 8.471 128.103 119.600 0.054 0.000 2.205 114 M HA 0.631 5.111 4.480 -0.001 0.000 0.344 114 M C -1.207 175.152 176.300 0.098 0.000 1.085 114 M CA -0.501 54.863 55.300 0.107 0.000 1.001 114 M CB 1.181 33.900 32.600 0.198 0.000 1.626 114 M HN 0.594 nan 8.290 nan 0.000 0.442 115 I N 1.114 121.732 120.570 0.079 0.000 2.785 115 I HA 0.616 4.786 4.170 -0.001 0.000 0.302 115 I C -0.886 175.277 176.117 0.076 0.000 1.069 115 I CA -1.243 60.098 61.300 0.069 0.000 1.045 115 I CB 1.777 39.801 38.000 0.040 0.000 1.236 115 I HN 0.587 nan 8.210 nan 0.000 0.429 116 K N 3.163 123.610 120.400 0.078 0.000 2.401 116 K HA 0.162 4.481 4.320 -0.001 0.000 0.278 116 K C -0.349 176.281 176.600 0.050 0.000 1.018 116 K CA 0.072 56.400 56.287 0.067 0.000 0.981 116 K CB 0.524 33.065 32.500 0.068 0.000 0.933 116 K HN 0.548 nan 8.250 nan 0.000 0.477 117 K N 2.262 122.688 120.400 0.044 0.000 2.511 117 K HA -0.009 4.311 4.320 -0.001 0.000 0.280 117 K C 0.791 177.409 176.600 0.030 0.000 1.008 117 K CA 1.287 57.595 56.287 0.035 0.000 1.050 117 K CB 0.126 32.644 32.500 0.031 0.000 0.889 117 K HN 0.916 nan 8.250 nan 0.000 0.484 118 G N 2.204 111.019 108.800 0.026 0.000 2.194 118 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.236 118 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.236 118 G C 0.251 175.164 174.900 0.021 0.000 0.987 118 G CA -0.026 45.087 45.100 0.021 0.000 0.635 118 G HN 0.588 nan 8.290 nan 0.000 0.520 119 T N 3.071 117.640 114.554 0.025 0.000 2.902 119 T HA 0.425 4.774 4.350 -0.001 0.000 0.301 119 T C -1.682 173.026 174.700 0.014 0.000 1.012 119 T CA 0.250 62.364 62.100 0.023 0.000 1.151 119 T CB 1.322 70.208 68.868 0.029 0.000 0.946 119 T HN 0.102 nan 8.240 nan 0.000 0.542 120 P HA 0.298 nan 4.420 nan 0.000 0.228 120 P C -0.784 176.513 177.300 -0.005 0.000 1.748 120 P CA -0.039 63.063 63.100 0.003 0.000 0.909 120 P CB -0.209 31.493 31.700 0.004 0.000 1.882 121 I N 0.734 121.300 120.570 -0.007 0.000 2.545 121 I HA 0.237 4.406 4.170 -0.001 0.000 0.292 121 I C 0.897 177.006 176.117 -0.014 0.000 1.040 121 I CA -0.557 60.731 61.300 -0.019 0.000 1.068 121 I CB 2.322 40.302 38.000 -0.034 0.000 1.251 121 I HN 0.022 nan 8.210 nan 0.000 0.424 122 E N 2.685 122.875 120.200 -0.016 0.000 2.606 122 E HA 0.148 4.498 4.350 -0.001 0.000 0.224 122 E C -0.229 176.367 176.600 -0.006 0.000 0.930 122 E CA 0.003 56.399 56.400 -0.007 0.000 1.125 122 E CB 1.062 30.760 29.700 -0.004 0.000 1.123 122 E HN 0.708 nan 8.360 nan 0.000 0.522 123 S N -1.570 114.122 115.700 -0.014 0.000 2.615 123 S HA 0.533 5.003 4.470 -0.001 0.000 0.268 123 S C 0.560 175.154 174.600 -0.009 0.000 1.146 123 S CA -0.366 57.834 58.200 0.001 0.000 0.818 123 S CB 0.993 64.198 63.200 0.009 0.000 1.111 123 S HN -0.037 nan 8.310 nan 0.000 0.465 124 A N 0.846 123.693 122.820 0.046 0.000 1.933 124 A HA 0.011 4.330 4.320 -0.001 0.000 0.218 124 A C 1.777 179.376 177.584 0.024 0.000 1.175 124 A CA 2.065 54.147 52.037 0.074 0.000 0.628 124 A CB -1.303 17.894 19.000 0.329 0.000 0.814 124 A HN 0.898 nan 8.150 nan 0.000 0.444 125 E N 0.524 120.738 120.200 0.023 0.000 2.058 125 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 125 E C 1.612 178.193 176.600 -0.031 0.000 0.997 125 E CA 1.549 57.942 56.400 -0.011 0.000 0.801 125 E CB -0.267 29.422 29.700 -0.018 0.000 0.746 125 E HN 0.565 nan 8.360 nan 0.000 0.450 126 D N 0.186 120.564 120.400 -0.037 0.000 2.106 126 D HA -0.170 4.469 4.640 -0.001 0.000 0.191 126 D C 1.988 178.240 176.300 -0.081 0.000 0.997 126 D CA 0.872 54.844 54.000 -0.047 0.000 0.834 126 D CB -0.338 40.438 40.800 -0.041 0.000 0.956 126 D HN 0.134 nan 8.370 nan 0.000 0.448 127 L N 0.851 121.985 121.223 -0.148 0.000 2.043 127 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 127 L C 2.530 179.276 176.870 -0.207 0.000 1.075 127 L CA 1.611 56.276 54.840 -0.291 0.000 0.752 127 L CB -0.543 41.136 42.059 -0.632 0.000 0.891 127 L HN 0.128 nan 8.230 nan 0.000 0.432 128 S N -0.750 114.877 115.700 -0.121 0.000 2.406 128 S HA -0.144 4.325 4.470 -0.001 0.000 0.228 128 S C 1.673 176.274 174.600 0.002 0.000 1.020 128 S CA 0.579 58.776 58.200 -0.005 0.000 0.965 128 S CB -0.228 62.995 63.200 0.038 0.000 0.798 128 S HN 0.377 nan 8.310 nan 0.000 0.488 129 K N 1.292 121.681 120.400 -0.019 0.000 2.476 129 K HA 0.141 4.461 4.320 -0.001 0.000 0.196 129 K C 0.159 176.748 176.600 -0.019 0.000 1.025 129 K CA 0.019 56.298 56.287 -0.013 0.000 1.138 129 K CB 0.040 32.531 32.500 -0.015 0.000 0.860 129 K HN 0.711 nan 8.250 nan 0.000 0.515 130 Q N -2.075 117.708 119.800 -0.028 0.000 2.590 130 Q HA 0.219 4.559 4.340 -0.001 0.000 0.295 130 Q C 0.271 176.233 176.000 -0.064 0.000 0.973 130 Q CA -0.869 54.914 55.803 -0.034 0.000 0.768 130 Q CB 1.149 29.871 28.738 -0.027 0.000 1.479 130 Q HN -0.036 nan 8.270 nan 0.000 0.419 131 T N -3.890 110.628 114.554 -0.060 0.000 2.966 131 T HA 0.152 4.501 4.350 -0.001 0.000 0.254 131 T C 1.091 175.761 174.700 -0.050 0.000 0.961 131 T CA 0.637 62.681 62.100 -0.093 0.000 0.915 131 T CB 0.025 68.862 68.868 -0.051 0.000 1.186 131 T HN 0.513 nan 8.240 nan 0.000 0.505 132 E N 1.800 121.989 120.200 -0.019 0.000 2.085 132 E HA 0.062 4.411 4.350 -0.001 0.000 0.194 132 E C 0.193 176.805 176.600 0.020 0.000 0.994 132 E CA 0.876 57.278 56.400 0.004 0.000 0.801 132 E CB -0.468 29.236 29.700 0.007 0.000 0.743 132 E HN 0.727 nan 8.360 nan 0.000 0.453 133 I N 1.370 121.952 120.570 0.020 0.000 2.304 133 I HA 0.277 4.447 4.170 -0.001 0.000 0.291 133 I C 0.187 176.346 176.117 0.070 0.000 1.018 133 I CA -0.657 60.674 61.300 0.053 0.000 1.260 133 I CB 1.247 39.273 38.000 0.044 0.000 1.390 133 I HN 0.084 nan 8.210 nan 0.000 0.475 134 A N 7.078 129.956 122.820 0.098 0.000 2.313 134 A HA 0.643 4.963 4.320 -0.001 0.000 0.261 134 A C -0.832 176.788 177.584 0.059 0.000 1.090 134 A CA 0.087 52.184 52.037 0.100 0.000 0.807 134 A CB 0.365 19.509 19.000 0.240 0.000 1.055 134 A HN 0.723 nan 8.150 nan 0.000 0.492 135 Y N -2.712 117.578 120.300 -0.018 0.000 2.558 135 Y HA 0.699 5.249 4.550 -0.000 0.000 0.333 135 Y C -0.101 175.738 175.900 -0.101 0.000 1.125 135 Y CA -0.498 57.435 58.100 -0.278 0.000 1.039 135 Y CB 0.637 38.970 38.460 -0.213 0.000 1.331 135 Y HN 1.114 nan 8.280 nan 0.000 0.456 136 G N 0.146 108.958 108.800 0.019 0.000 2.749 136 G HA2 0.694 4.653 3.960 -0.001 0.000 0.300 136 G HA3 0.694 4.653 3.960 -0.001 0.000 0.300 136 G C -1.250 173.836 174.900 0.310 0.000 1.352 136 G CA -0.433 44.741 45.100 0.123 0.000 0.789 136 G HN 1.250 nan 8.290 nan 0.000 0.509 137 T N -2.762 112.085 114.554 0.488 0.000 2.778 137 T HA 0.660 5.009 4.350 -0.001 0.000 0.293 137 T C -0.898 174.166 174.700 0.606 0.000 1.144 137 T CA -0.636 61.728 62.100 0.439 0.000 1.010 137 T CB 1.455 70.555 68.868 0.388 0.000 1.325 137 T HN 0.974 nan 8.240 nan 0.000 0.515 138 L N 1.589 123.072 121.223 0.432 0.000 2.397 138 L HA 0.430 4.769 4.340 -0.001 0.000 0.271 138 L C -0.161 176.864 176.870 0.259 0.000 1.148 138 L CA 0.073 55.139 54.840 0.377 0.000 0.825 138 L CB 0.098 42.338 42.059 0.303 0.000 1.117 138 L HN 0.627 nan 8.230 nan 0.000 0.456 139 D N 2.292 122.818 120.400 0.210 0.000 2.357 139 D HA 0.116 4.756 4.640 -0.001 0.000 0.242 139 D C 0.515 176.882 176.300 0.111 0.000 1.153 139 D CA 0.614 54.672 54.000 0.096 0.000 0.918 139 D CB 1.078 41.932 40.800 0.089 0.000 1.181 139 D HN 0.727 nan 8.370 nan 0.000 0.435 140 S N -0.717 115.023 115.700 0.066 0.000 3.587 140 S HA -0.113 4.356 4.470 -0.001 0.000 0.337 140 S C 0.409 175.097 174.600 0.146 0.000 1.119 140 S CA 0.733 58.991 58.200 0.097 0.000 0.976 140 S CB -1.315 61.955 63.200 0.116 0.000 0.922 140 S HN 0.770 nan 8.310 nan 0.000 0.503 141 G N 0.412 109.275 108.800 0.105 0.000 2.730 141 G HA2 0.636 4.595 3.960 -0.001 0.000 0.289 141 G HA3 0.636 4.595 3.960 -0.001 0.000 0.289 141 G C 0.571 175.494 174.900 0.037 0.000 1.341 141 G CA 0.034 45.177 45.100 0.071 0.000 0.932 141 G HN 0.638 nan 8.290 nan 0.000 0.481 142 S N -1.134 114.562 115.700 -0.007 0.000 2.423 142 S HA -0.094 4.375 4.470 -0.001 0.000 0.231 142 S C 1.986 176.588 174.600 0.004 0.000 1.014 142 S CA 1.998 60.196 58.200 -0.005 0.000 0.965 142 S CB -0.355 62.819 63.200 -0.043 0.000 0.785 142 S HN 0.448 nan 8.310 nan 0.000 0.495 143 T N 2.180 116.736 114.554 0.004 0.000 2.737 143 T HA -0.006 4.343 4.350 -0.001 0.000 0.265 143 T C 1.750 176.600 174.700 0.249 0.000 1.038 143 T CA 1.497 63.636 62.100 0.064 0.000 1.144 143 T CB -0.273 68.629 68.868 0.057 0.000 0.866 143 T HN 0.529 nan 8.240 nan 0.000 0.434 144 K N 0.809 121.334 120.400 0.208 0.000 2.026 144 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 144 K C 2.345 178.963 176.600 0.031 0.000 1.048 144 K CA 1.655 58.072 56.287 0.218 0.000 0.929 144 K CB -0.075 32.476 32.500 0.085 0.000 0.713 144 K HN 0.197 nan 8.250 nan 0.000 0.439 145 E N 0.135 120.321 120.200 -0.023 0.000 2.153 145 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 145 E C 1.666 178.175 176.600 -0.151 0.000 0.988 145 E CA 1.202 57.530 56.400 -0.121 0.000 0.811 145 E CB -0.365 29.302 29.700 -0.054 0.000 0.746 145 E HN 0.383 nan 8.360 nan 0.000 0.466 146 F N -0.242 119.575 119.950 -0.221 0.000 2.095 146 F HA -0.160 4.367 4.527 -0.001 0.000 0.298 146 F C 1.561 177.117 175.800 -0.405 0.000 1.104 146 F CA 1.623 59.419 58.000 -0.340 0.000 1.232 146 F CB -0.384 38.335 39.000 -0.468 0.000 0.987 146 F HN 0.055 nan 8.300 nan 0.000 0.475 147 F N 0.501 120.350 119.950 -0.168 0.000 2.146 147 F HA -0.050 4.476 4.527 -0.001 0.000 0.298 147 F C 2.728 178.111 175.800 -0.695 0.000 1.096 147 F CA 1.687 59.549 58.000 -0.229 0.000 1.275 147 F CB -0.962 38.172 39.000 0.224 0.000 1.008 147 F HN -0.144 nan 8.300 nan 0.000 0.480 148 R N 0.342 120.193 120.500 -1.081 0.000 2.117 148 R HA -0.166 4.173 4.340 -0.001 0.000 0.243 148 R C 1.970 177.791 176.300 -0.797 0.000 1.143 148 R CA 1.363 56.417 56.100 -1.743 0.000 0.968 148 R CB -0.001 29.535 30.300 -1.273 0.000 0.863 148 R HN 0.076 nan 8.270 nan 0.000 0.444 149 R N -0.013 120.170 120.500 -0.528 0.000 2.254 149 R HA 0.126 4.466 4.340 -0.001 0.000 0.195 149 R C 0.807 176.925 176.300 -0.304 0.000 0.957 149 R CA 0.138 56.035 56.100 -0.338 0.000 1.024 149 R CB -0.240 29.899 30.300 -0.269 0.000 0.952 149 R HN 0.030 nan 8.270 nan 0.000 0.484 150 S N 1.323 116.782 115.700 -0.402 0.000 2.560 150 S HA 0.047 4.516 4.470 -0.001 0.000 0.284 150 S C 0.982 175.506 174.600 -0.125 0.000 1.327 150 S CA -0.045 57.949 58.200 -0.343 0.000 1.055 150 S CB 0.633 63.557 63.200 -0.460 0.000 0.868 150 S HN 0.019 nan 8.310 nan 0.000 0.506 151 K N 2.936 123.284 120.400 -0.086 0.000 2.354 151 K HA 0.190 4.509 4.320 -0.001 0.000 0.194 151 K C -0.093 176.493 176.600 -0.022 0.000 1.038 151 K CA -0.007 56.259 56.287 -0.035 0.000 1.052 151 K CB -0.182 32.297 32.500 -0.035 0.000 0.861 151 K HN 0.499 nan 8.250 nan 0.000 0.535 152 I N 2.022 122.577 120.570 -0.027 0.000 2.662 152 I HA -0.091 4.078 4.170 -0.001 0.000 0.285 152 I C 1.700 177.755 176.117 -0.104 0.000 1.161 152 I CA 0.052 61.297 61.300 -0.091 0.000 1.415 152 I CB 0.613 38.509 38.000 -0.173 0.000 1.385 152 I HN 0.106 nan 8.210 nan 0.000 0.552 153 A N 6.236 128.997 122.820 -0.098 0.000 1.894 153 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 153 A C 2.236 179.792 177.584 -0.048 0.000 1.237 153 A CA 2.637 54.641 52.037 -0.054 0.000 0.660 153 A CB -1.054 17.912 19.000 -0.057 0.000 0.835 153 A HN 0.585 nan 8.150 nan 0.000 0.461 154 V N -1.235 118.572 119.914 -0.177 0.000 2.343 154 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 154 V C 2.349 178.496 176.094 0.089 0.000 1.051 154 V CA 2.190 64.409 62.300 -0.136 0.000 1.036 154 V CB -0.986 30.648 31.823 -0.315 0.000 0.654 154 V HN 0.559 nan 8.190 nan 0.000 0.451 155 F N 0.333 120.397 119.950 0.191 0.000 2.234 155 F HA 0.008 4.534 4.527 -0.002 0.000 0.296 155 F C 2.184 178.205 175.800 0.368 0.000 1.089 155 F CA 0.991 59.191 58.000 0.332 0.000 1.343 155 F CB -1.012 38.072 39.000 0.141 0.000 1.040 155 F HN 0.247 nan 8.300 nan 0.000 0.498 156 D N 0.474 121.092 120.400 0.365 0.000 2.144 156 D HA -0.179 4.460 4.640 -0.001 0.000 0.200 156 D C 2.211 178.724 176.300 0.355 0.000 0.978 156 D CA 1.164 55.369 54.000 0.342 0.000 0.833 156 D CB -0.045 40.873 40.800 0.197 0.000 0.961 156 D HN 0.181 nan 8.370 nan 0.000 0.470 157 K N -0.464 120.097 120.400 0.269 0.000 2.057 157 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 157 K C 2.135 178.916 176.600 0.303 0.000 1.049 157 K CA 1.214 57.637 56.287 0.227 0.000 0.931 157 K CB -0.077 32.514 32.500 0.153 0.000 0.714 157 K HN 0.170 nan 8.250 nan 0.000 0.440 158 M N -0.310 119.526 119.600 0.394 0.000 2.117 158 M HA -0.188 4.292 4.480 -0.001 0.000 0.262 158 M C 2.124 178.699 176.300 0.459 0.000 1.065 158 M CA 1.621 57.211 55.300 0.484 0.000 1.114 158 M CB -0.520 32.345 32.600 0.442 0.000 1.361 158 M HN 0.419 nan 8.290 nan 0.000 0.408 159 W N 1.284 122.761 121.300 0.294 0.000 2.358 159 W HA -0.189 4.471 4.660 -0.000 0.000 0.303 159 W C 1.612 178.235 176.519 0.172 0.000 1.208 159 W CA 1.750 59.240 57.345 0.241 0.000 1.274 159 W CB -0.326 29.302 29.460 0.280 0.000 1.138 159 W HN 0.162 nan 8.180 nan 0.000 0.515 160 T N 0.402 114.985 114.554 0.049 0.000 2.788 160 T HA -0.297 4.052 4.350 -0.001 0.000 0.268 160 T C 1.323 175.935 174.700 -0.148 0.000 1.044 160 T CA 1.956 63.987 62.100 -0.115 0.000 1.139 160 T CB -0.840 68.061 68.868 0.054 0.000 0.867 160 T HN 0.390 nan 8.240 nan 0.000 0.454 161 Y N 1.568 121.790 120.300 -0.130 0.000 2.114 161 Y HA -0.088 4.462 4.550 -0.001 0.000 0.284 161 Y C 2.293 177.999 175.900 -0.322 0.000 1.143 161 Y CA 1.326 59.311 58.100 -0.193 0.000 1.135 161 Y CB -0.463 37.900 38.460 -0.162 0.000 0.980 161 Y HN 0.085 nan 8.280 nan 0.000 0.499 162 M N 0.813 120.057 119.600 -0.592 0.000 2.108 162 M HA -0.223 4.256 4.480 -0.001 0.000 0.261 162 M C 2.356 178.237 176.300 -0.698 0.000 1.066 162 M CA 2.351 57.177 55.300 -0.791 0.000 1.107 162 M CB -0.439 31.977 32.600 -0.307 0.000 1.356 162 M HN 0.386 nan 8.290 nan 0.000 0.406 163 R N -0.876 119.203 120.500 -0.703 0.000 2.152 163 R HA -0.028 4.312 4.340 -0.001 0.000 0.232 163 R C 1.385 177.466 176.300 -0.365 0.000 1.117 163 R CA 1.649 57.388 56.100 -0.601 0.000 0.981 163 R CB -0.466 29.192 30.300 -1.070 0.000 0.870 163 R HN 0.140 nan 8.270 nan 0.000 0.451 164 S N 0.016 115.464 115.700 -0.420 0.000 2.523 164 S HA 0.333 4.803 4.470 -0.001 0.000 0.217 164 S C 0.439 174.842 174.600 -0.329 0.000 0.996 164 S CA -0.088 57.934 58.200 -0.297 0.000 0.921 164 S CB 0.863 63.927 63.200 -0.227 0.000 0.829 164 S HN 0.521 nan 8.310 nan 0.000 0.495 165 A N 2.191 124.692 122.820 -0.532 0.000 2.462 165 A HA 0.419 4.738 4.320 -0.001 0.000 0.243 165 A C 0.053 177.453 177.584 -0.306 0.000 1.076 165 A CA 0.093 51.812 52.037 -0.531 0.000 0.773 165 A CB 0.238 18.684 19.000 -0.924 0.000 1.010 165 A HN 0.437 nan 8.150 nan 0.000 0.493 166 E N 2.221 122.303 120.200 -0.198 0.000 2.292 166 E HA 0.464 4.813 4.350 -0.001 0.000 0.272 166 E C -2.428 174.119 176.600 -0.088 0.000 0.881 166 E CA -1.667 54.658 56.400 -0.125 0.000 0.754 166 E CB 1.100 30.746 29.700 -0.089 0.000 1.201 166 E HN 0.715 nan 8.360 nan 0.000 0.425 167 P HA 0.025 nan 4.420 nan 0.000 0.274 167 P C -0.082 177.152 177.300 -0.110 0.000 1.260 167 P CA -0.528 62.526 63.100 -0.075 0.000 0.793 167 P CB 0.579 32.244 31.700 -0.057 0.000 1.048 168 S N -0.662 114.986 115.700 -0.088 0.000 2.558 168 S HA 0.029 4.498 4.470 -0.001 0.000 0.293 168 S C 1.162 175.664 174.600 -0.164 0.000 1.292 168 S CA -0.254 57.880 58.200 -0.110 0.000 1.063 168 S CB -0.167 63.046 63.200 0.022 0.000 0.831 168 S HN 0.345 nan 8.310 nan 0.000 0.499 169 V N 3.354 123.051 119.914 -0.363 0.000 3.608 169 V HA 0.410 4.530 4.120 -0.001 0.000 0.269 169 V C 0.185 176.183 176.094 -0.159 0.000 1.245 169 V CA -0.061 62.090 62.300 -0.248 0.000 1.138 169 V CB -1.101 30.502 31.823 -0.366 0.000 0.841 169 V HN 0.612 nan 8.190 nan 0.000 0.451 170 F N 1.748 121.764 119.950 0.111 0.000 2.371 170 F HA 0.705 5.231 4.527 -0.002 0.000 0.329 170 F C 0.300 176.178 175.800 0.129 0.000 1.107 170 F CA -0.800 57.295 58.000 0.158 0.000 1.137 170 F CB 1.480 40.556 39.000 0.127 0.000 1.214 170 F HN 0.043 nan 8.300 nan 0.000 0.536 171 V N 0.464 120.602 119.914 0.374 0.000 3.040 171 V HA 0.591 4.711 4.120 -0.001 0.000 0.312 171 V C 0.375 176.594 176.094 0.208 0.000 1.115 171 V CA -1.115 61.312 62.300 0.212 0.000 0.998 171 V CB 1.969 33.871 31.823 0.131 0.000 1.042 171 V HN 0.857 nan 8.190 nan 0.000 0.433 172 R N 1.294 121.876 120.500 0.138 0.000 2.210 172 R HA 0.238 4.577 4.340 -0.001 0.000 0.203 172 R C 0.541 176.926 176.300 0.140 0.000 1.010 172 R CA 1.051 57.228 56.100 0.129 0.000 1.008 172 R CB 0.088 30.440 30.300 0.087 0.000 0.923 172 R HN 0.990 nan 8.270 nan 0.000 0.469 173 T N -3.793 110.840 114.554 0.131 0.000 2.900 173 T HA 0.262 4.611 4.350 -0.001 0.000 0.303 173 T C 0.533 175.326 174.700 0.154 0.000 1.142 173 T CA -0.647 61.539 62.100 0.143 0.000 1.007 173 T CB 1.961 70.884 68.868 0.091 0.000 1.156 173 T HN -0.046 nan 8.240 nan 0.000 0.490 174 T N 1.548 116.228 114.554 0.210 0.000 2.699 174 T HA -0.098 4.251 4.350 -0.001 0.000 0.268 174 T C 2.373 177.134 174.700 0.101 0.000 1.036 174 T CA 1.863 64.109 62.100 0.242 0.000 1.147 174 T CB -0.794 68.243 68.868 0.281 0.000 0.862 174 T HN 0.883 nan 8.240 nan 0.000 0.446 175 A N 1.133 124.004 122.820 0.084 0.000 1.933 175 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 175 A C 2.208 179.780 177.584 -0.020 0.000 1.175 175 A CA 1.869 53.933 52.037 0.044 0.000 0.628 175 A CB -0.584 18.446 19.000 0.050 0.000 0.814 175 A HN 0.609 nan 8.150 nan 0.000 0.444 176 E N -0.629 119.552 120.200 -0.032 0.000 2.077 176 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 176 E C 2.095 178.578 176.600 -0.194 0.000 0.989 176 E CA 0.908 57.261 56.400 -0.078 0.000 0.800 176 E CB -0.366 29.312 29.700 -0.036 0.000 0.746 176 E HN 0.543 nan 8.360 nan 0.000 0.452 177 G N 0.515 109.104 108.800 -0.350 0.000 2.433 177 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.216 177 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.216 177 G C 1.648 176.250 174.900 -0.497 0.000 1.186 177 G CA 1.122 45.705 45.100 -0.863 0.000 0.779 177 G HN 0.225 nan 8.290 nan 0.000 0.543 178 V N 1.780 121.534 119.914 -0.268 0.000 2.287 178 V HA -0.164 3.955 4.120 -0.001 0.000 0.248 178 V C 3.357 179.438 176.094 -0.022 0.000 1.053 178 V CA 2.076 64.354 62.300 -0.037 0.000 1.027 178 V CB -1.084 30.768 31.823 0.049 0.000 0.646 178 V HN 0.489 nan 8.190 nan 0.000 0.447 179 A N 0.018 122.807 122.820 -0.052 0.000 1.940 179 A HA -0.288 4.031 4.320 -0.001 0.000 0.219 179 A C 2.417 179.966 177.584 -0.059 0.000 1.176 179 A CA 2.249 54.261 52.037 -0.041 0.000 0.631 179 A CB -0.585 18.387 19.000 -0.047 0.000 0.814 179 A HN 0.513 nan 8.150 nan 0.000 0.446 180 R N -0.601 119.825 120.500 -0.124 0.000 2.092 180 R HA -0.054 4.285 4.340 -0.001 0.000 0.231 180 R C 1.910 178.196 176.300 -0.023 0.000 1.119 180 R CA 1.475 57.454 56.100 -0.201 0.000 0.970 180 R CB -0.354 29.626 30.300 -0.534 0.000 0.864 180 R HN 0.297 nan 8.270 nan 0.000 0.440 181 V N 1.009 121.006 119.914 0.138 0.000 2.295 181 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 181 V C 2.355 178.523 176.094 0.122 0.000 1.049 181 V CA 2.073 64.517 62.300 0.240 0.000 1.024 181 V CB -0.482 31.475 31.823 0.224 0.000 0.648 181 V HN 0.384 nan 8.190 nan 0.000 0.447 182 R N -0.020 120.522 120.500 0.069 0.000 2.096 182 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 182 R C 2.269 178.588 176.300 0.031 0.000 1.127 182 R CA 1.296 57.423 56.100 0.046 0.000 0.968 182 R CB -0.256 30.062 30.300 0.030 0.000 0.861 182 R HN 0.484 nan 8.270 nan 0.000 0.440 183 K N -0.286 120.122 120.400 0.013 0.000 2.418 183 K HA 0.083 4.402 4.320 -0.001 0.000 0.195 183 K C 1.086 177.692 176.600 0.010 0.000 1.035 183 K CA 0.556 56.843 56.287 -0.000 0.000 1.003 183 K CB 0.487 32.971 32.500 -0.027 0.000 0.793 183 K HN -0.036 nan 8.250 nan 0.000 0.494 184 S N 0.782 116.503 115.700 0.035 0.000 2.597 184 S HA 0.113 4.582 4.470 -0.001 0.000 0.224 184 S C -0.191 174.448 174.600 0.065 0.000 0.955 184 S CA -0.133 58.099 58.200 0.053 0.000 0.933 184 S CB 0.109 63.368 63.200 0.098 0.000 0.788 184 S HN 0.217 nan 8.310 nan 0.000 0.488 185 K N 0.366 120.798 120.400 0.052 0.000 3.020 185 K HA -0.249 4.070 4.320 -0.001 0.000 0.266 185 K C 0.870 177.501 176.600 0.052 0.000 1.067 185 K CA 0.442 56.756 56.287 0.045 0.000 0.780 185 K CB -2.086 30.433 32.500 0.033 0.000 1.220 185 K HN 0.634 nan 8.250 nan 0.000 0.483 186 G N -0.328 108.514 108.800 0.071 0.000 2.195 186 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.224 186 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.224 186 G C 0.563 175.511 174.900 0.081 0.000 0.990 186 G CA 0.244 45.385 45.100 0.069 0.000 0.639 186 G HN 0.127 nan 8.290 nan 0.000 0.514 187 K N -0.479 119.982 120.400 0.102 0.000 2.404 187 K HA 0.314 4.633 4.320 -0.001 0.000 0.194 187 K C -0.153 176.562 176.600 0.192 0.000 1.023 187 K CA -0.227 56.128 56.287 0.114 0.000 1.094 187 K CB 0.205 32.761 32.500 0.093 0.000 0.841 187 K HN 0.536 nan 8.250 nan 0.000 0.523 188 Y N 0.400 120.738 120.300 0.063 0.000 2.361 188 Y HA 0.502 5.051 4.550 -0.002 0.000 0.337 188 Y C -1.054 174.920 175.900 0.123 0.000 0.965 188 Y CA -1.370 56.785 58.100 0.091 0.000 1.091 188 Y CB 1.401 39.900 38.460 0.064 0.000 1.182 188 Y HN -0.022 nan 8.280 nan 0.000 0.450 189 A N 5.102 127.723 122.820 -0.332 0.000 2.325 189 A HA 0.630 4.949 4.320 -0.001 0.000 0.333 189 A C -2.305 175.068 177.584 -0.352 0.000 1.155 189 A CA -0.531 51.384 52.037 -0.203 0.000 0.814 189 A CB 0.754 19.697 19.000 -0.094 0.000 1.206 189 A HN 0.706 nan 8.150 nan 0.000 0.482 190 Y N 1.371 121.560 120.300 -0.185 0.000 2.376 190 Y HA 0.610 5.159 4.550 -0.002 0.000 0.340 190 Y C -1.141 174.775 175.900 0.027 0.000 0.965 190 Y CA -1.223 56.845 58.100 -0.054 0.000 1.078 190 Y CB 1.491 40.040 38.460 0.148 0.000 1.193 190 Y HN 0.546 nan 8.280 nan 0.000 0.452 191 L N 8.119 129.121 121.223 -0.369 0.000 2.265 191 L HA 0.615 4.954 4.340 -0.001 0.000 0.289 191 L C -0.754 175.808 176.870 -0.513 0.000 1.033 191 L CA -0.453 54.221 54.840 -0.276 0.000 0.814 191 L CB 0.706 42.744 42.059 -0.035 0.000 1.203 191 L HN 0.681 nan 8.230 nan 0.000 0.423 192 L N -0.053 120.963 121.223 -0.346 0.000 2.600 192 L HA 0.619 4.959 4.340 -0.001 0.000 0.257 192 L C -0.982 175.826 176.870 -0.103 0.000 1.048 192 L CA -1.074 53.606 54.840 -0.266 0.000 0.869 192 L CB 1.940 43.842 42.059 -0.260 0.000 1.482 192 L HN 0.339 nan 8.230 nan 0.000 0.408 193 E N 0.621 120.794 120.200 -0.045 0.000 2.392 193 E HA 0.101 4.450 4.350 -0.001 0.000 0.264 193 E C 0.870 177.490 176.600 0.034 0.000 1.024 193 E CA 0.421 56.802 56.400 -0.032 0.000 0.903 193 E CB 1.360 31.065 29.700 0.009 0.000 0.963 193 E HN 0.755 nan 8.360 nan 0.000 0.432 194 S N 1.573 117.265 115.700 -0.012 0.000 2.383 194 S HA -0.258 4.211 4.470 -0.001 0.000 0.229 194 S C 1.968 176.648 174.600 0.135 0.000 1.030 194 S CA 1.838 60.059 58.200 0.034 0.000 1.002 194 S CB -0.846 62.338 63.200 -0.026 0.000 0.829 194 S HN 0.732 nan 8.310 nan 0.000 0.467 195 T N 0.628 115.276 114.554 0.156 0.000 2.684 195 T HA -0.046 4.304 4.350 -0.001 0.000 0.267 195 T C 1.848 176.889 174.700 0.569 0.000 1.036 195 T CA 1.544 63.844 62.100 0.334 0.000 1.148 195 T CB -0.654 68.448 68.868 0.389 0.000 0.863 195 T HN 0.347 nan 8.240 nan 0.000 0.436 196 M N 1.374 121.242 119.600 0.447 0.000 2.229 196 M HA 0.014 4.493 4.480 -0.001 0.000 0.264 196 M C 2.498 179.006 176.300 0.347 0.000 1.063 196 M CA 1.122 56.660 55.300 0.397 0.000 1.114 196 M CB -0.435 32.365 32.600 0.333 0.000 1.387 196 M HN 0.219 nan 8.290 nan 0.000 0.420 197 N N 0.589 119.455 118.700 0.275 0.000 2.058 197 N HA -0.164 4.575 4.740 -0.001 0.000 0.191 197 N C 1.405 177.056 175.510 0.234 0.000 1.037 197 N CA 1.635 54.817 53.050 0.221 0.000 0.848 197 N CB -0.065 38.513 38.487 0.151 0.000 1.021 197 N HN 0.382 nan 8.380 nan 0.000 0.422 198 E N -1.090 119.282 120.200 0.287 0.000 2.118 198 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 198 E C 1.705 178.504 176.600 0.331 0.000 0.992 198 E CA 1.053 57.651 56.400 0.331 0.000 0.804 198 E CB -0.251 29.690 29.700 0.401 0.000 0.741 198 E HN 0.474 nan 8.360 nan 0.000 0.458 199 Y N 1.250 121.669 120.300 0.199 0.000 2.114 199 Y HA -0.230 4.319 4.550 -0.001 0.000 0.284 199 Y C 1.952 177.818 175.900 -0.058 0.000 1.143 199 Y CA 1.354 59.370 58.100 -0.139 0.000 1.135 199 Y CB -0.087 38.104 38.460 -0.448 0.000 0.980 199 Y HN -0.034 nan 8.280 nan 0.000 0.499 200 I N 0.861 121.423 120.570 -0.013 0.000 2.226 200 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 200 I C 2.393 178.464 176.117 -0.077 0.000 1.100 200 I CA 1.783 63.036 61.300 -0.078 0.000 1.374 200 I CB -1.413 36.649 38.000 0.103 0.000 1.057 200 I HN 0.418 nan 8.210 nan 0.000 0.413 201 E N 0.490 120.698 120.200 0.013 0.000 2.219 201 E HA -0.242 4.107 4.350 -0.001 0.000 0.198 201 E C 1.433 178.034 176.600 0.001 0.000 0.998 201 E CA 1.085 57.507 56.400 0.037 0.000 0.818 201 E CB 0.216 29.976 29.700 0.100 0.000 0.741 201 E HN 0.425 nan 8.360 nan 0.000 0.477 202 Q N 0.137 119.899 119.800 -0.064 0.000 2.246 202 Q HA 0.105 4.444 4.340 -0.001 0.000 0.202 202 Q C -0.390 175.514 176.000 -0.161 0.000 0.883 202 Q CA 0.192 55.955 55.803 -0.067 0.000 0.952 202 Q CB 0.700 29.427 28.738 -0.019 0.000 1.078 202 Q HN 0.050 nan 8.270 nan 0.000 0.493 203 R N 0.646 121.023 120.500 -0.205 0.000 2.637 203 R HA 0.406 4.746 4.340 -0.001 0.000 0.291 203 R C 0.132 176.376 176.300 -0.093 0.000 0.963 203 R CA -0.669 55.313 56.100 -0.197 0.000 0.901 203 R CB 1.329 31.449 30.300 -0.301 0.000 1.160 203 R HN -0.056 nan 8.270 nan 0.000 0.457 204 K N 2.256 122.619 120.400 -0.061 0.000 2.469 204 K HA 0.035 4.354 4.320 -0.001 0.000 0.274 204 K C -1.487 175.099 176.600 -0.024 0.000 0.983 204 K CA -0.924 55.345 56.287 -0.029 0.000 0.974 204 K CB 0.325 32.814 32.500 -0.017 0.000 0.913 204 K HN 0.263 nan 8.250 nan 0.000 0.493 205 P HA 0.140 nan 4.420 nan 0.000 0.255 205 P C -0.708 176.593 177.300 0.002 0.000 1.301 205 P CA -0.103 62.996 63.100 -0.001 0.000 0.817 205 P CB -0.089 31.615 31.700 0.006 0.000 1.259 206 c N 0.568 119.166 118.600 -0.003 0.000 4.365 206 c HA -0.114 4.455 4.570 -0.001 0.000 0.299 206 c C 1.141 175.241 174.090 0.016 0.000 1.409 206 c CA 0.969 57.301 56.329 0.005 0.000 2.007 206 c CB -2.882 39.632 42.510 0.006 0.000 1.264 206 c HN 0.508 nan 8.230 nan 0.000 0.777 207 D N -0.372 120.040 120.400 0.021 0.000 2.433 207 D HA 0.172 4.812 4.640 -0.001 0.000 0.211 207 D C 0.608 176.932 176.300 0.040 0.000 1.114 207 D CA 0.895 54.912 54.000 0.028 0.000 0.837 207 D CB 0.021 40.837 40.800 0.027 0.000 0.984 207 D HN 0.698 nan 8.370 nan 0.000 0.505 208 T N -1.589 112.991 114.554 0.044 0.000 2.942 208 T HA 0.723 5.072 4.350 -0.001 0.000 0.289 208 T C -0.005 174.731 174.700 0.060 0.000 1.044 208 T CA -0.930 61.206 62.100 0.061 0.000 1.023 208 T CB 2.227 71.143 68.868 0.079 0.000 1.123 208 T HN 0.237 nan 8.240 nan 0.000 0.512 209 M N -0.106 119.534 119.600 0.067 0.000 2.578 209 M HA 0.590 5.069 4.480 -0.001 0.000 0.276 209 M C -1.420 174.922 176.300 0.069 0.000 1.245 209 M CA -1.115 54.224 55.300 0.065 0.000 0.871 209 M CB 2.312 34.943 32.600 0.051 0.000 1.722 209 M HN 0.706 nan 8.290 nan 0.000 0.473 210 K N 2.367 122.809 120.400 0.070 0.000 2.258 210 K HA 0.621 4.941 4.320 -0.001 0.000 0.284 210 K C -1.182 175.442 176.600 0.041 0.000 1.051 210 K CA -0.618 55.705 56.287 0.060 0.000 0.923 210 K CB 1.016 33.559 32.500 0.070 0.000 1.046 210 K HN 0.675 nan 8.250 nan 0.000 0.474 211 V N 0.904 120.835 119.914 0.028 0.000 2.715 211 V HA 0.891 5.010 4.120 -0.001 0.000 0.310 211 V C 0.303 176.404 176.094 0.011 0.000 1.054 211 V CA -0.081 62.230 62.300 0.018 0.000 0.928 211 V CB 0.729 32.559 31.823 0.013 0.000 1.007 211 V HN 1.094 nan 8.190 nan 0.000 0.437 212 G N 1.721 110.526 108.800 0.009 0.000 2.795 212 G HA2 0.343 4.302 3.960 -0.001 0.000 0.664 212 G HA3 0.343 4.302 3.960 -0.001 0.000 0.664 212 G C 0.148 175.051 174.900 0.005 0.000 1.381 212 G CA -0.146 44.959 45.100 0.008 0.000 0.853 212 G HN 1.952 nan 8.290 nan 0.000 0.545 213 G N -0.403 108.400 108.800 0.005 0.000 2.580 213 G HA2 0.513 4.472 3.960 -0.001 0.000 0.278 213 G HA3 0.513 4.472 3.960 -0.001 0.000 0.278 213 G C 0.164 175.055 174.900 -0.015 0.000 1.212 213 G CA -0.151 44.946 45.100 -0.005 0.000 0.939 213 G HN 0.831 nan 8.290 nan 0.000 0.513 214 N N -0.787 117.888 118.700 -0.041 0.000 2.508 214 N HA 0.114 4.854 4.740 -0.001 0.000 0.264 214 N C 1.153 176.611 175.510 -0.087 0.000 1.216 214 N CA -0.579 52.421 53.050 -0.084 0.000 0.943 214 N CB 1.548 39.964 38.487 -0.118 0.000 1.113 214 N HN 0.153 nan 8.380 nan 0.000 0.447 215 L N 0.457 121.579 121.223 -0.168 0.000 2.313 215 L HA 0.029 4.368 4.340 -0.001 0.000 0.214 215 L C 0.613 177.324 176.870 -0.265 0.000 1.119 215 L CA 1.157 55.878 54.840 -0.198 0.000 0.809 215 L CB -0.634 41.124 42.059 -0.501 0.000 0.933 215 L HN 0.675 nan 8.230 nan 0.000 0.449 216 D N -3.846 116.347 120.400 -0.345 0.000 2.768 216 D HA 0.380 5.020 4.640 -0.001 0.000 0.327 216 D C -0.931 175.222 176.300 -0.246 0.000 1.302 216 D CA -0.720 53.101 54.000 -0.299 0.000 0.897 216 D CB 1.022 41.524 40.800 -0.497 0.000 1.420 216 D HN -0.246 nan 8.370 nan 0.000 0.494 217 S N -0.814 114.763 115.700 -0.204 0.000 2.672 217 S HA 0.685 5.154 4.470 -0.001 0.000 0.291 217 S C -0.540 173.938 174.600 -0.204 0.000 1.145 217 S CA -0.956 57.129 58.200 -0.192 0.000 1.013 217 S CB 1.424 64.541 63.200 -0.138 0.000 1.017 217 S HN 0.695 nan 8.310 nan 0.000 0.487 218 K N 1.011 121.260 120.400 -0.252 0.000 2.228 218 K HA 0.876 5.195 4.320 -0.001 0.000 0.261 218 K C -0.465 175.933 176.600 -0.337 0.000 0.941 218 K CA -1.242 54.885 56.287 -0.266 0.000 0.792 218 K CB 0.810 33.147 32.500 -0.271 0.000 1.495 218 K HN 0.645 nan 8.250 nan 0.000 0.387 219 G N -0.403 108.171 108.800 -0.378 0.000 2.684 219 G HA2 0.537 4.496 3.960 -0.001 0.000 0.290 219 G HA3 0.537 4.496 3.960 -0.001 0.000 0.290 219 G C -1.972 172.631 174.900 -0.495 0.000 1.425 219 G CA -0.683 44.122 45.100 -0.491 0.000 0.822 219 G HN 0.289 nan 8.290 nan 0.000 0.482 220 Y N -0.251 119.746 120.300 -0.505 0.000 2.310 220 Y HA 0.654 5.203 4.550 -0.001 0.000 0.326 220 Y C 0.967 176.523 175.900 -0.572 0.000 1.151 220 Y CA -0.710 57.045 58.100 -0.575 0.000 1.195 220 Y CB 1.808 39.778 38.460 -0.817 0.000 1.210 220 Y HN 0.691 nan 8.280 nan 0.000 0.483 221 G N 1.979 110.820 108.800 0.068 0.000 2.533 221 G HA2 0.637 4.597 3.960 -0.001 0.000 0.304 221 G HA3 0.637 4.597 3.960 -0.001 0.000 0.304 221 G C -1.297 173.994 174.900 0.652 0.000 1.263 221 G CA -0.992 44.325 45.100 0.361 0.000 0.964 221 G HN 0.564 nan 8.290 nan 0.000 0.479 222 I N 1.316 122.215 120.570 0.549 0.000 2.416 222 I HA 0.419 4.589 4.170 -0.001 0.000 0.288 222 I C 0.808 177.007 176.117 0.138 0.000 1.051 222 I CA -0.075 61.408 61.300 0.306 0.000 1.375 222 I CB 1.447 39.545 38.000 0.163 0.000 1.407 222 I HN 0.499 nan 8.210 nan 0.000 0.516 223 A N 4.970 127.768 122.820 -0.037 0.000 2.324 223 A HA 0.849 5.168 4.320 -0.001 0.000 0.330 223 A C -0.118 177.315 177.584 -0.252 0.000 1.165 223 A CA -0.407 51.424 52.037 -0.343 0.000 0.813 223 A CB 1.077 19.706 19.000 -0.618 0.000 1.197 223 A HN 0.712 nan 8.150 nan 0.000 0.484 224 T N -0.353 114.033 114.554 -0.281 0.000 2.906 224 T HA 0.760 5.109 4.350 -0.001 0.000 0.295 224 T C -3.191 171.366 174.700 -0.238 0.000 1.075 224 T CA -2.126 59.846 62.100 -0.213 0.000 1.005 224 T CB 1.490 70.268 68.868 -0.150 0.000 1.136 224 T HN 0.309 nan 8.240 nan 0.000 0.498 225 P HA 0.227 nan 4.420 nan 0.000 0.269 225 P C -0.352 176.849 177.300 -0.166 0.000 1.209 225 P CA -0.507 62.476 63.100 -0.196 0.000 0.776 225 P CB 0.375 31.981 31.700 -0.156 0.000 0.876 226 K N 1.738 122.040 120.400 -0.164 0.000 2.484 226 K HA 0.205 4.525 4.320 -0.001 0.000 0.280 226 K C 1.093 177.639 176.600 -0.090 0.000 1.013 226 K CA 1.139 57.353 56.287 -0.122 0.000 1.029 226 K CB -0.643 31.790 32.500 -0.112 0.000 0.902 226 K HN 0.800 nan 8.250 nan 0.000 0.481 227 G N 2.153 110.910 108.800 -0.071 0.000 2.176 227 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.252 227 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.252 227 G C 0.011 174.877 174.900 -0.057 0.000 1.024 227 G CA 0.530 45.597 45.100 -0.054 0.000 0.755 227 G HN 0.626 nan 8.290 nan 0.000 0.507 228 S N -0.374 115.283 115.700 -0.071 0.000 2.584 228 S HA 0.570 5.039 4.470 -0.001 0.000 0.273 228 S C 1.895 176.461 174.600 -0.056 0.000 1.311 228 S CA 0.781 58.937 58.200 -0.073 0.000 1.034 228 S CB 1.095 64.237 63.200 -0.098 0.000 0.939 228 S HN 1.482 nan 8.310 nan 0.000 0.513 229 S N 4.557 120.225 115.700 -0.052 0.000 2.515 229 S HA 0.042 4.511 4.470 -0.001 0.000 0.231 229 S C 1.620 176.202 174.600 -0.030 0.000 0.987 229 S CA 0.321 58.500 58.200 -0.034 0.000 0.936 229 S CB -0.474 62.708 63.200 -0.029 0.000 0.766 229 S HN 0.733 nan 8.310 nan 0.000 0.528 230 L N 1.031 122.221 121.223 -0.055 0.000 2.240 230 L HA 0.122 4.461 4.340 -0.001 0.000 0.211 230 L C 2.864 179.726 176.870 -0.013 0.000 1.106 230 L CA 0.721 55.534 54.840 -0.046 0.000 0.793 230 L CB -1.198 40.788 42.059 -0.122 0.000 0.927 230 L HN 0.527 nan 8.230 nan 0.000 0.446 231 G N 0.817 109.600 108.800 -0.028 0.000 2.553 231 G HA2 -0.428 3.531 3.960 -0.001 0.000 0.218 231 G HA3 -0.428 3.531 3.960 -0.001 0.000 0.218 231 G C 1.301 176.208 174.900 0.011 0.000 1.195 231 G CA 1.514 46.605 45.100 -0.015 0.000 0.779 231 G HN 0.393 nan 8.290 nan 0.000 0.577 232 N N 1.017 119.725 118.700 0.012 0.000 2.084 232 N HA 0.001 4.741 4.740 -0.001 0.000 0.190 232 N C 2.394 177.925 175.510 0.034 0.000 1.030 232 N CA 2.025 55.088 53.050 0.022 0.000 0.849 232 N CB -0.463 38.034 38.487 0.017 0.000 1.012 232 N HN 0.286 nan 8.380 nan 0.000 0.423 233 A N -0.192 122.655 122.820 0.046 0.000 1.930 233 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 233 A C 2.406 180.032 177.584 0.071 0.000 1.175 233 A CA 1.394 53.469 52.037 0.064 0.000 0.627 233 A CB -0.789 18.265 19.000 0.089 0.000 0.815 233 A HN 0.203 nan 8.150 nan 0.000 0.443 234 V N 0.737 120.697 119.914 0.078 0.000 2.358 234 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 234 V C 2.431 178.559 176.094 0.057 0.000 1.047 234 V CA 2.289 64.636 62.300 0.077 0.000 1.035 234 V CB -1.025 30.843 31.823 0.075 0.000 0.658 234 V HN 0.744 nan 8.190 nan 0.000 0.452 235 N N 0.362 119.094 118.700 0.053 0.000 2.058 235 N HA -0.141 4.598 4.740 -0.001 0.000 0.191 235 N C 1.684 177.217 175.510 0.039 0.000 1.037 235 N CA 1.684 54.767 53.050 0.054 0.000 0.848 235 N CB -0.307 38.209 38.487 0.049 0.000 1.021 235 N HN 0.422 nan 8.380 nan 0.000 0.422 236 L N -0.223 121.018 121.223 0.031 0.000 2.083 236 L HA -0.114 4.226 4.340 -0.001 0.000 0.209 236 L C 2.448 179.318 176.870 -0.001 0.000 1.083 236 L CA 1.217 56.068 54.840 0.019 0.000 0.752 236 L CB -0.676 41.397 42.059 0.023 0.000 0.899 236 L HN 0.238 nan 8.230 nan 0.000 0.433 237 A N -0.154 122.665 122.820 -0.002 0.000 1.902 237 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 237 A C 2.354 179.891 177.584 -0.078 0.000 1.181 237 A CA 1.843 53.846 52.037 -0.057 0.000 0.623 237 A CB -0.832 18.151 19.000 -0.029 0.000 0.818 237 A HN 0.187 nan 8.150 nan 0.000 0.443 238 V N 0.112 120.017 119.914 -0.014 0.000 2.343 238 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 238 V C 2.578 178.683 176.094 0.017 0.000 1.051 238 V CA 1.985 64.297 62.300 0.020 0.000 1.036 238 V CB -0.816 31.067 31.823 0.100 0.000 0.654 238 V HN 0.565 nan 8.190 nan 0.000 0.451 239 L N -0.129 121.103 121.223 0.015 0.000 2.017 239 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 239 L C 2.595 179.455 176.870 -0.016 0.000 1.073 239 L CA 2.148 56.993 54.840 0.009 0.000 0.745 239 L CB -0.641 41.425 42.059 0.011 0.000 0.894 239 L HN 0.317 nan 8.230 nan 0.000 0.432 240 K N 0.791 121.165 120.400 -0.044 0.000 2.020 240 K HA -0.195 4.124 4.320 -0.001 0.000 0.212 240 K C 1.995 178.539 176.600 -0.095 0.000 1.050 240 K CA 1.674 57.916 56.287 -0.073 0.000 0.929 240 K CB -0.345 32.085 32.500 -0.117 0.000 0.714 240 K HN 0.167 nan 8.250 nan 0.000 0.443 241 L N 0.364 121.506 121.223 -0.135 0.000 2.093 241 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 241 L C 2.649 179.500 176.870 -0.033 0.000 1.085 241 L CA 1.333 56.102 54.840 -0.118 0.000 0.755 241 L CB -0.697 41.276 42.059 -0.143 0.000 0.904 241 L HN 0.337 nan 8.230 nan 0.000 0.435 242 S N 0.121 115.819 115.700 -0.003 0.000 2.353 242 S HA -0.243 4.226 4.470 -0.001 0.000 0.222 242 S C 1.880 176.488 174.600 0.014 0.000 1.035 242 S CA 1.786 60.003 58.200 0.028 0.000 1.025 242 S CB -0.115 63.109 63.200 0.040 0.000 0.902 242 S HN 0.458 nan 8.310 nan 0.000 0.440 243 E N -0.042 120.159 120.200 0.001 0.000 2.150 243 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 243 E C 2.524 179.124 176.600 0.001 0.000 0.985 243 E CA 1.167 57.568 56.400 0.001 0.000 0.814 243 E CB -0.312 29.387 29.700 -0.002 0.000 0.752 243 E HN 0.766 nan 8.360 nan 0.000 0.466 244 Q N 0.241 120.038 119.800 -0.005 0.000 2.482 244 Q HA 0.152 4.492 4.340 -0.001 0.000 0.209 244 Q C 1.591 177.597 176.000 0.010 0.000 0.961 244 Q CA 0.939 56.743 55.803 0.001 0.000 0.945 244 Q CB -0.267 28.468 28.738 -0.005 0.000 1.012 244 Q HN 0.450 nan 8.270 nan 0.000 0.515 245 G N -0.689 108.120 108.800 0.015 0.000 2.157 245 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.248 245 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.248 245 G C 0.959 175.881 174.900 0.038 0.000 0.979 245 G CA 0.671 45.787 45.100 0.027 0.000 0.650 245 G HN 0.910 nan 8.290 nan 0.000 0.529 246 L N 0.658 121.898 121.223 0.028 0.000 2.046 246 L HA 0.212 4.552 4.340 -0.001 0.000 0.208 246 L C 2.744 179.650 176.870 0.061 0.000 1.077 246 L CA 2.420 57.278 54.840 0.031 0.000 0.747 246 L CB -0.499 41.559 42.059 -0.002 0.000 0.896 246 L HN 0.420 nan 8.230 nan 0.000 0.432 247 L N -0.784 120.489 121.223 0.084 0.000 2.017 247 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 247 L C 2.274 179.268 176.870 0.207 0.000 1.073 247 L CA 1.454 56.399 54.840 0.174 0.000 0.745 247 L CB -1.030 41.152 42.059 0.205 0.000 0.894 247 L HN 0.273 nan 8.230 nan 0.000 0.432 248 D N 0.173 120.652 120.400 0.132 0.000 2.117 248 D HA -0.195 4.445 4.640 -0.001 0.000 0.197 248 D C 2.116 178.501 176.300 0.141 0.000 0.987 248 D CA 1.148 55.218 54.000 0.116 0.000 0.829 248 D CB -0.093 40.749 40.800 0.071 0.000 0.961 248 D HN 0.241 nan 8.370 nan 0.000 0.460 249 K N 0.193 120.665 120.400 0.120 0.000 2.057 249 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 249 K C 1.987 178.687 176.600 0.167 0.000 1.049 249 K CA 0.622 56.978 56.287 0.115 0.000 0.931 249 K CB -0.037 32.508 32.500 0.075 0.000 0.714 249 K HN -0.029 nan 8.250 nan 0.000 0.440 250 L N 1.627 122.976 121.223 0.209 0.000 2.046 250 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 250 L C 2.356 179.596 176.870 0.618 0.000 1.077 250 L CA 1.720 56.763 54.840 0.338 0.000 0.747 250 L CB -0.873 41.252 42.059 0.111 0.000 0.896 250 L HN 0.144 nan 8.230 nan 0.000 0.432 251 K N -0.160 120.559 120.400 0.533 0.000 2.032 251 K HA -0.167 4.153 4.320 -0.001 0.000 0.209 251 K C 1.908 178.754 176.600 0.410 0.000 1.048 251 K CA 1.480 57.969 56.287 0.337 0.000 0.927 251 K CB -0.144 32.340 32.500 -0.027 0.000 0.712 251 K HN 0.247 nan 8.250 nan 0.000 0.441 252 N N 0.953 119.851 118.700 0.330 0.000 2.104 252 N HA -0.205 4.534 4.740 -0.001 0.000 0.190 252 N C 1.552 177.226 175.510 0.274 0.000 1.024 252 N CA 1.393 54.649 53.050 0.343 0.000 0.853 252 N CB -0.261 38.364 38.487 0.230 0.000 1.008 252 N HN 0.350 nan 8.380 nan 0.000 0.424 253 K N -0.180 120.329 120.400 0.181 0.000 2.032 253 K HA -0.144 4.175 4.320 -0.001 0.000 0.209 253 K C 1.528 178.056 176.600 -0.119 0.000 1.048 253 K CA 1.353 57.603 56.287 -0.060 0.000 0.927 253 K CB -0.158 32.200 32.500 -0.236 0.000 0.712 253 K HN 0.213 nan 8.250 nan 0.000 0.441 254 W N -1.097 120.383 121.300 0.299 0.000 2.942 254 W HA 0.096 4.755 4.660 -0.001 0.000 0.263 254 W C 1.883 178.440 176.519 0.063 0.000 1.296 254 W CA -0.663 56.788 57.345 0.177 0.000 1.504 254 W CB 0.128 29.685 29.460 0.162 0.000 1.096 254 W HN 0.181 nan 8.180 nan 0.000 0.639 255 W N -2.080 119.264 121.300 0.074 0.000 2.846 255 W HA -0.016 4.643 4.660 -0.001 0.000 0.273 255 W C 1.369 177.702 176.519 -0.311 0.000 1.081 255 W CA 0.876 58.075 57.345 -0.243 0.000 1.692 255 W CB -0.677 28.288 29.460 -0.826 0.000 1.106 255 W HN -0.146 nan 8.180 nan 0.000 0.577 256 Y N 0.053 120.568 120.300 0.358 0.000 2.558 256 Y HA 0.039 4.588 4.550 -0.001 0.000 0.273 256 Y C 1.885 177.853 175.900 0.114 0.000 1.100 256 Y CA 0.184 58.405 58.100 0.202 0.000 1.276 256 Y CB -0.877 37.689 38.460 0.177 0.000 1.196 256 Y HN -0.219 nan 8.280 nan 0.000 0.527 257 D N 0.796 121.329 120.400 0.222 0.000 2.144 257 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 257 D C 1.351 177.687 176.300 0.060 0.000 0.984 257 D CA 1.400 55.464 54.000 0.107 0.000 0.834 257 D CB -0.137 40.689 40.800 0.043 0.000 0.955 257 D HN 0.219 nan 8.370 nan 0.000 0.465 258 K N 0.475 120.903 120.400 0.047 0.000 2.505 258 K HA 0.162 4.481 4.320 -0.001 0.000 0.192 258 K C 0.847 177.464 176.600 0.028 0.000 1.025 258 K CA -0.187 56.112 56.287 0.020 0.000 1.086 258 K CB 0.318 32.828 32.500 0.016 0.000 0.840 258 K HN 0.018 nan 8.250 nan 0.000 0.514 259 G N 1.350 110.189 108.800 0.064 0.000 2.257 259 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.235 259 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.235 259 G C 0.048 174.962 174.900 0.024 0.000 1.225 259 G CA -0.009 45.126 45.100 0.060 0.000 0.878 259 G HN 0.357 nan 8.290 nan 0.000 0.505 260 E N 0.489 120.686 120.200 -0.005 0.000 2.511 260 E HA 0.104 4.453 4.350 -0.001 0.000 0.209 260 E C 0.456 177.055 176.600 -0.001 0.000 0.986 260 E CA -0.222 56.172 56.400 -0.010 0.000 0.974 260 E CB 0.519 30.199 29.700 -0.034 0.000 1.030 260 E HN 0.479 nan 8.360 nan 0.000 0.490 261 c N 0.000 118.606 118.600 0.010 0.000 2.653 261 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 261 c CA 0.000 56.339 56.329 0.017 0.000 1.963 261 c CB 0.000 42.520 42.510 0.017 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568