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 1hcz_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPIFAQQNYE NPREATGRIV CANCHLASKP VDIEVPQAVL PDTVFEAVVK DATA SEQUENCE IPYDMQLKQV LANGKKGALN VGAVLILPEG FELAPPDRIS PEMKEKIGNL DATA SEQUENCE SFQNYRPNKK NILVIGPVPG QKYSEITFPI LAPDPATNKD VHFLKYPIYV DATA SEQUENCE GGNRGRGQIY PDGSKSNNTV YNATAGGIIS KILRKEKGGY EITIVDASNE DATA SEQUENCE RQVIDIIPRG LELLVSEGES IKLDQPLTSN PNVGGFGQGD AEIVLQDPLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.843 175.900 -0.094 0.000 1.272 1 Y CA 0.000 57.954 58.100 -0.243 0.000 1.940 1 Y CB 0.000 38.084 38.460 -0.627 0.000 1.050 2 P HA -0.140 nan 4.420 nan 0.000 0.216 2 P C 1.753 179.105 177.300 0.087 0.000 1.150 2 P CA 1.419 64.590 63.100 0.118 0.000 0.837 2 P CB 0.392 32.151 31.700 0.099 0.000 0.786 3 I N -1.496 119.086 120.570 0.020 0.000 2.264 3 I HA -0.246 3.924 4.170 0.000 0.000 0.248 3 I C 1.802 178.033 176.117 0.190 0.000 1.111 3 I CA 1.538 62.847 61.300 0.015 0.000 1.382 3 I CB -0.797 37.162 38.000 -0.067 0.000 1.060 3 I HN -0.199 nan 8.210 nan 0.000 0.418 4 F N 0.899 120.949 119.950 0.166 0.000 2.134 4 F HA -0.140 4.388 4.527 0.000 0.000 0.299 4 F C 2.574 178.485 175.800 0.184 0.000 1.097 4 F CA 0.967 59.069 58.000 0.170 0.000 1.264 4 F CB -1.788 37.331 39.000 0.198 0.000 1.001 4 F HN 0.175 nan 8.300 nan 0.000 0.479 5 A N -0.372 122.679 122.820 0.385 0.000 1.873 5 A HA -0.199 4.121 4.320 0.000 0.000 0.215 5 A C 2.162 179.901 177.584 0.260 0.000 1.186 5 A CA 1.351 53.624 52.037 0.393 0.000 0.616 5 A CB -0.871 18.308 19.000 0.299 0.000 0.823 5 A HN 0.403 nan 8.150 nan 0.000 0.442 6 Q N -0.635 119.130 119.800 -0.058 0.000 2.152 6 Q HA -0.264 4.076 4.340 0.000 0.000 0.206 6 Q C 2.242 178.150 176.000 -0.154 0.000 0.985 6 Q CA 1.961 57.477 55.803 -0.478 0.000 0.863 6 Q CB -0.194 28.274 28.738 -0.451 0.000 0.904 6 Q HN 0.774 nan 8.270 nan 0.000 0.422 7 Q N -0.492 119.317 119.800 0.015 0.000 2.187 7 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 7 Q C 1.204 177.221 176.000 0.029 0.000 0.957 7 Q CA 0.687 56.512 55.803 0.037 0.000 0.857 7 Q CB 0.353 29.142 28.738 0.085 0.000 0.929 7 Q HN 0.373 nan 8.270 nan 0.000 0.453 8 N N -1.102 117.634 118.700 0.060 0.000 2.250 8 N HA 0.054 4.794 4.740 0.000 0.000 0.190 8 N C -0.840 174.473 175.510 -0.329 0.000 1.116 8 N CA 0.358 53.326 53.050 -0.138 0.000 0.881 8 N CB 0.860 39.218 38.487 -0.216 0.000 1.006 8 N HN 0.116 nan 8.380 nan 0.000 0.491 9 Y N 0.712 121.083 120.300 0.118 0.000 2.346 9 Y HA 0.219 4.769 4.550 0.000 0.000 0.332 9 Y C 1.329 177.368 175.900 0.232 0.000 0.985 9 Y CA -0.949 57.242 58.100 0.151 0.000 1.112 9 Y CB 1.862 40.421 38.460 0.164 0.000 1.170 9 Y HN -0.124 nan 8.280 nan 0.000 0.447 10 E N 2.329 122.694 120.200 0.275 0.000 2.085 10 E HA -0.213 4.137 4.350 0.000 0.000 0.194 10 E C -0.010 176.757 176.600 0.278 0.000 0.994 10 E CA 0.954 57.502 56.400 0.245 0.000 0.801 10 E CB 0.235 30.017 29.700 0.137 0.000 0.743 10 E HN 0.568 nan 8.360 nan 0.000 0.453 11 N N -0.814 117.998 118.700 0.187 0.000 2.352 11 N HA 0.130 4.870 4.740 0.000 0.000 0.291 11 N C -2.300 173.179 175.510 -0.052 0.000 1.040 11 N CA -1.575 51.471 53.050 -0.006 0.000 0.864 11 N CB 2.057 40.538 38.487 -0.009 0.000 1.440 11 N HN -0.094 nan 8.380 nan 0.000 0.483 12 P HA 0.013 nan 4.420 nan 0.000 0.237 12 P C -0.028 177.173 177.300 -0.166 0.000 1.178 12 P CA 0.545 63.515 63.100 -0.216 0.000 0.766 12 P CB 0.674 32.163 31.700 -0.351 0.000 0.876 13 R N 0.848 121.258 120.500 -0.150 0.000 2.387 13 R HA 0.267 4.608 4.340 0.000 0.000 0.314 13 R C -0.142 176.096 176.300 -0.102 0.000 0.958 13 R CA -0.480 55.537 56.100 -0.139 0.000 0.846 13 R CB 1.224 31.413 30.300 -0.184 0.000 1.147 13 R HN -0.010 nan 8.270 nan 0.000 0.447 14 E N 1.901 122.047 120.200 -0.090 0.000 2.314 14 E HA 0.179 4.529 4.350 0.000 0.000 0.262 14 E C 0.698 177.261 176.600 -0.062 0.000 1.093 14 E CA -0.081 56.287 56.400 -0.053 0.000 0.908 14 E CB 1.113 30.790 29.700 -0.038 0.000 1.091 14 E HN 0.746 nan 8.360 nan 0.000 0.425 15 A N 1.109 123.907 122.820 -0.036 0.000 2.024 15 A HA -0.194 4.126 4.320 0.000 0.000 0.220 15 A C 2.066 179.623 177.584 -0.045 0.000 1.164 15 A CA 2.207 54.222 52.037 -0.037 0.000 0.643 15 A CB -0.979 18.010 19.000 -0.018 0.000 0.806 15 A HN 0.712 nan 8.150 nan 0.000 0.451 16 T N -4.702 109.827 114.554 -0.041 0.000 3.113 16 T HA 0.376 4.726 4.350 0.000 0.000 0.256 16 T C 1.463 176.127 174.700 -0.059 0.000 1.131 16 T CA 1.120 63.197 62.100 -0.039 0.000 1.074 16 T CB 0.067 68.921 68.868 -0.024 0.000 0.944 16 T HN 1.674 nan 8.240 nan 0.000 0.516 17 G N 1.687 110.431 108.800 -0.093 0.000 2.194 17 G HA2 -0.262 3.698 3.960 0.000 0.000 0.236 17 G HA3 -0.262 3.698 3.960 0.000 0.000 0.236 17 G C 0.159 174.999 174.900 -0.101 0.000 0.987 17 G CA -0.033 44.981 45.100 -0.142 0.000 0.635 17 G HN 0.880 nan 8.290 nan 0.000 0.520 18 R N 0.695 121.161 120.500 -0.056 0.000 2.491 18 R HA 0.550 4.890 4.340 0.000 0.000 0.283 18 R C 0.112 176.391 176.300 -0.034 0.000 1.072 18 R CA -0.391 55.700 56.100 -0.015 0.000 1.048 18 R CB 0.161 30.453 30.300 -0.012 0.000 0.983 18 R HN 0.262 nan 8.270 nan 0.000 0.450 19 I N 5.665 126.258 120.570 0.037 0.000 2.353 19 I HA 0.011 4.181 4.170 0.000 0.000 0.293 19 I C 1.796 177.803 176.117 -0.184 0.000 0.992 19 I CA -0.616 60.679 61.300 -0.009 0.000 1.268 19 I CB 1.983 40.092 38.000 0.180 0.000 1.387 19 I HN 0.702 nan 8.210 nan 0.000 0.478 20 V N 2.653 122.391 119.914 -0.293 0.000 2.636 20 V HA -0.285 3.835 4.120 0.000 0.000 0.258 20 V C 1.964 177.755 176.094 -0.505 0.000 1.092 20 V CA 1.675 63.664 62.300 -0.519 0.000 1.110 20 V CB -1.391 29.838 31.823 -0.990 0.000 0.685 20 V HN 0.987 nan 8.190 nan 0.000 0.481 21 C N 1.207 120.180 119.300 -0.544 0.000 2.411 21 C HA 0.096 4.556 4.460 0.000 0.000 0.279 21 C C 3.245 177.872 174.990 -0.605 0.000 1.288 21 C CA 0.780 59.443 59.018 -0.591 0.000 1.764 21 C CB -1.903 25.225 27.740 -1.020 0.000 1.974 21 C HN 0.745 nan 8.230 nan 0.000 0.498 22 A N 1.604 123.973 122.820 -0.751 0.000 2.125 22 A HA -0.154 4.166 4.320 0.000 0.000 0.219 22 A C 1.792 179.280 177.584 -0.160 0.000 1.156 22 A CA 1.507 53.342 52.037 -0.337 0.000 0.671 22 A CB -0.490 18.451 19.000 -0.097 0.000 0.794 22 A HN 0.671 nan 8.150 nan 0.000 0.459 23 N N -0.818 117.775 118.700 -0.178 0.000 2.396 23 N HA -0.069 4.671 4.740 0.000 0.000 0.180 23 N C 1.119 176.581 175.510 -0.080 0.000 1.028 23 N CA 1.478 54.475 53.050 -0.089 0.000 0.893 23 N CB -0.307 38.153 38.487 -0.045 0.000 0.967 23 N HN 0.584 nan 8.380 nan 0.000 0.440 24 C N -1.552 117.676 119.300 -0.121 0.000 3.294 24 C HA 0.214 4.674 4.460 0.000 0.000 0.441 24 C C 0.430 175.227 174.990 -0.323 0.000 1.364 24 C CA -0.497 58.398 59.018 -0.205 0.000 2.059 24 C CB -0.098 27.506 27.740 -0.227 0.000 2.925 24 C HN 0.342 nan 8.230 nan 0.000 0.633 25 H N 2.073 121.057 119.070 -0.143 0.000 2.746 25 H HA 0.298 4.854 4.556 0.000 0.000 0.269 25 H C 0.778 176.081 175.328 -0.041 0.000 1.248 25 H CA 0.129 56.121 56.048 -0.094 0.000 1.258 25 H CB 0.517 30.222 29.762 -0.095 0.000 1.441 25 H HN 0.417 nan 8.280 nan 0.000 0.508 26 L N 1.009 122.244 121.223 0.020 0.000 2.313 26 L HA 0.088 4.428 4.340 0.000 0.000 0.214 26 L C 1.443 178.346 176.870 0.056 0.000 1.119 26 L CA 0.311 55.164 54.840 0.022 0.000 0.809 26 L CB 0.018 42.064 42.059 -0.023 0.000 0.933 26 L HN 0.368 nan 8.230 nan 0.000 0.449 27 A N -0.323 122.542 122.820 0.075 0.000 2.293 27 A HA 0.462 4.782 4.320 0.000 0.000 0.302 27 A C 0.023 177.668 177.584 0.101 0.000 1.119 27 A CA -0.194 51.885 52.037 0.071 0.000 0.823 27 A CB 1.007 20.039 19.000 0.053 0.000 1.097 27 A HN 0.028 nan 8.150 nan 0.000 0.491 28 S N 0.797 116.540 115.700 0.072 0.000 2.442 28 S HA 0.554 5.024 4.470 0.000 0.000 0.297 28 S C -0.538 174.082 174.600 0.033 0.000 1.131 28 S CA -0.546 57.690 58.200 0.061 0.000 1.092 28 S CB -0.028 63.199 63.200 0.045 0.000 0.998 28 S HN 0.586 nan 8.310 nan 0.000 0.478 29 K N 4.046 124.452 120.400 0.010 0.000 2.498 29 K HA 0.474 4.794 4.320 0.000 0.000 0.254 29 K C -2.887 173.691 176.600 -0.037 0.000 0.933 29 K CA -2.276 54.013 56.287 0.003 0.000 0.806 29 K CB 1.945 34.461 32.500 0.026 0.000 1.301 29 K HN 0.366 nan 8.250 nan 0.000 0.432 30 P HA 0.088 nan 4.420 nan 0.000 0.268 30 P C -0.892 176.380 177.300 -0.047 0.000 1.208 30 P CA -0.393 62.686 63.100 -0.036 0.000 0.777 30 P CB 0.602 32.297 31.700 -0.009 0.000 0.875 31 V N 1.222 121.098 119.914 -0.065 0.000 3.012 31 V HA 0.460 4.580 4.120 0.000 0.000 0.307 31 V C -0.893 175.180 176.094 -0.035 0.000 1.166 31 V CA -0.340 61.925 62.300 -0.058 0.000 0.974 31 V CB 2.600 34.345 31.823 -0.131 0.000 1.040 31 V HN 0.554 nan 8.190 nan 0.000 0.428 32 D N 1.877 122.273 120.400 -0.007 0.000 2.601 32 D HA 0.656 5.296 4.640 0.000 0.000 0.230 32 D C -1.371 174.937 176.300 0.013 0.000 1.106 32 D CA -0.291 53.710 54.000 0.000 0.000 0.873 32 D CB 2.325 43.131 40.800 0.010 0.000 1.515 32 D HN 0.602 nan 8.370 nan 0.000 0.468 33 I N 1.266 121.840 120.570 0.006 0.000 2.499 33 I HA 0.411 4.581 4.170 0.000 0.000 0.288 33 I C -1.330 174.797 176.117 0.015 0.000 1.048 33 I CA -0.454 60.853 61.300 0.012 0.000 1.062 33 I CB 1.384 39.373 38.000 -0.018 0.000 1.238 33 I HN 0.297 nan 8.210 nan 0.000 0.426 34 E N 7.020 127.243 120.200 0.039 0.000 2.187 34 E HA 0.609 4.959 4.350 0.000 0.000 0.268 34 E C -1.228 175.412 176.600 0.067 0.000 0.896 34 E CA -0.753 55.672 56.400 0.042 0.000 0.766 34 E CB 2.662 32.391 29.700 0.048 0.000 1.142 34 E HN 0.471 nan 8.360 nan 0.000 0.408 35 V N -0.036 119.911 119.914 0.056 0.000 3.114 35 V HA 0.634 4.754 4.120 0.000 0.000 0.308 35 V C -2.734 173.381 176.094 0.035 0.000 1.168 35 V CA -2.454 59.902 62.300 0.094 0.000 1.015 35 V CB 1.243 33.120 31.823 0.090 0.000 1.050 35 V HN 0.447 nan 8.190 nan 0.000 0.433 36 P HA 0.245 nan 4.420 nan 0.000 0.270 36 P C 0.455 177.716 177.300 -0.066 0.000 1.223 36 P CA -0.045 63.043 63.100 -0.020 0.000 0.785 36 P CB 0.554 32.234 31.700 -0.033 0.000 0.923 37 Q N 0.461 120.234 119.800 -0.046 0.000 2.167 37 Q HA 0.026 4.367 4.340 0.000 0.000 0.202 37 Q C 0.096 176.058 176.000 -0.063 0.000 0.970 37 Q CA 1.080 56.854 55.803 -0.048 0.000 0.855 37 Q CB 0.038 28.758 28.738 -0.029 0.000 0.911 37 Q HN 0.618 nan 8.270 nan 0.000 0.438 38 A N -0.869 121.908 122.820 -0.072 0.000 2.609 38 A HA 0.697 5.017 4.320 0.000 0.000 0.291 38 A C -1.785 175.742 177.584 -0.095 0.000 1.096 38 A CA -0.536 51.462 52.037 -0.066 0.000 0.684 38 A CB 2.217 21.200 19.000 -0.029 0.000 1.282 38 A HN 0.092 nan 8.150 nan 0.000 0.412 39 V N 1.254 121.119 119.914 -0.081 0.000 3.048 39 V HA 0.588 4.708 4.120 0.000 0.000 0.303 39 V C -1.405 174.691 176.094 0.004 0.000 1.214 39 V CA -0.603 61.650 62.300 -0.077 0.000 0.984 39 V CB 1.880 33.556 31.823 -0.245 0.000 1.054 39 V HN 0.944 nan 8.190 nan 0.000 0.430 40 L N 6.090 127.328 121.223 0.026 0.000 2.421 40 L HA 0.536 4.876 4.340 0.000 0.000 0.263 40 L C -2.138 174.771 176.870 0.065 0.000 1.122 40 L CA -1.834 53.037 54.840 0.052 0.000 0.804 40 L CB 1.363 43.442 42.059 0.033 0.000 1.150 40 L HN 0.492 nan 8.230 nan 0.000 0.457 41 P HA -0.076 nan 4.420 nan 0.000 0.266 41 P C -0.234 177.076 177.300 0.018 0.000 1.193 41 P CA 0.281 63.416 63.100 0.058 0.000 0.770 41 P CB 0.270 32.047 31.700 0.128 0.000 0.836 42 D N -0.259 120.123 120.400 -0.030 0.000 2.751 42 D HA -0.167 4.473 4.640 0.000 0.000 0.233 42 D C -0.575 175.731 176.300 0.010 0.000 1.149 42 D CA 1.627 55.612 54.000 -0.024 0.000 0.682 42 D CB -1.259 39.530 40.800 -0.018 0.000 1.068 42 D HN 0.509 nan 8.370 nan 0.000 0.429 43 T N -3.796 110.782 114.554 0.041 0.000 2.907 43 T HA 0.690 5.040 4.350 0.000 0.000 0.292 43 T C 0.038 174.817 174.700 0.131 0.000 1.043 43 T CA -0.787 61.357 62.100 0.072 0.000 1.003 43 T CB 1.993 70.908 68.868 0.078 0.000 1.084 43 T HN -0.039 nan 8.240 nan 0.000 0.483 44 V N 3.607 123.582 119.914 0.102 0.000 2.546 44 V HA 0.652 4.772 4.120 0.000 0.000 0.284 44 V C -0.197 176.006 176.094 0.182 0.000 1.050 44 V CA -0.518 61.831 62.300 0.082 0.000 0.981 44 V CB -0.088 31.741 31.823 0.010 0.000 0.990 44 V HN 0.904 nan 8.190 nan 0.000 0.474 45 F N 1.264 121.231 119.950 0.029 0.000 2.629 45 F HA 0.774 5.301 4.527 0.000 0.000 0.316 45 F C -0.463 175.358 175.800 0.036 0.000 1.081 45 F CA -1.328 56.693 58.000 0.036 0.000 0.954 45 F CB 1.434 40.463 39.000 0.049 0.000 1.337 45 F HN 0.422 nan 8.300 nan 0.000 0.474 46 E N 1.216 121.508 120.200 0.155 0.000 2.197 46 E HA 0.622 4.972 4.350 0.000 0.000 0.281 46 E C -1.065 175.624 176.600 0.148 0.000 0.995 46 E CA -1.168 55.267 56.400 0.058 0.000 0.808 46 E CB 1.884 31.638 29.700 0.089 0.000 1.093 46 E HN 0.821 nan 8.360 nan 0.000 0.394 47 A N 3.177 126.038 122.820 0.068 0.000 2.277 47 A HA 0.386 4.706 4.320 0.000 0.000 0.318 47 A C -0.492 177.194 177.584 0.170 0.000 1.339 47 A CA -0.642 51.462 52.037 0.113 0.000 0.875 47 A CB 0.530 19.525 19.000 -0.008 0.000 1.158 47 A HN 0.390 nan 8.150 nan 0.000 0.514 48 V N 3.882 123.884 119.914 0.145 0.000 2.364 48 V HA 0.298 4.418 4.120 0.000 0.000 0.272 48 V C -0.064 176.116 176.094 0.144 0.000 1.036 48 V CA -0.346 62.048 62.300 0.156 0.000 0.880 48 V CB 1.136 33.027 31.823 0.113 0.000 0.991 48 V HN 0.574 nan 8.190 nan 0.000 0.460 49 V N 5.998 126.035 119.914 0.204 0.000 2.398 49 V HA 0.433 4.553 4.120 0.000 0.000 0.286 49 V C 0.054 176.237 176.094 0.148 0.000 1.026 49 V CA -0.879 61.526 62.300 0.175 0.000 0.868 49 V CB 1.586 33.572 31.823 0.271 0.000 0.982 49 V HN 0.808 nan 8.190 nan 0.000 0.443 50 K N 5.481 125.939 120.400 0.097 0.000 2.235 50 K HA 0.677 4.997 4.320 0.000 0.000 0.266 50 K C -0.815 175.830 176.600 0.075 0.000 0.980 50 K CA -0.423 55.914 56.287 0.084 0.000 0.849 50 K CB 1.980 34.513 32.500 0.056 0.000 1.098 50 K HN 0.565 nan 8.250 nan 0.000 0.445 51 I N 4.676 125.307 120.570 0.102 0.000 2.905 51 I HA 0.178 4.348 4.170 0.000 0.000 0.297 51 I C -2.210 174.012 176.117 0.175 0.000 1.358 51 I CA -1.910 59.456 61.300 0.110 0.000 0.975 51 I CB 0.837 38.912 38.000 0.124 0.000 1.857 51 I HN 0.315 nan 8.210 nan 0.000 0.612 52 P HA 0.204 nan 4.420 nan 0.000 0.275 52 P C -1.302 176.134 177.300 0.226 0.000 1.228 52 P CA 0.321 63.491 63.100 0.117 0.000 0.786 52 P CB 0.873 32.601 31.700 0.047 0.000 0.927 53 Y N -1.732 118.578 120.300 0.016 0.000 2.641 53 Y HA 0.362 4.912 4.550 0.000 0.000 0.333 53 Y C -0.999 174.910 175.900 0.015 0.000 1.174 53 Y CA -1.549 56.561 58.100 0.017 0.000 1.057 53 Y CB 0.123 38.597 38.460 0.023 0.000 1.322 53 Y HN 0.167 nan 8.280 nan 0.000 0.457 54 D N 3.602 124.045 120.400 0.072 0.000 2.356 54 D HA 0.033 4.673 4.640 0.000 0.000 0.272 54 D C 0.953 177.224 176.300 -0.049 0.000 1.337 54 D CA 0.182 54.175 54.000 -0.011 0.000 0.970 54 D CB 0.676 41.513 40.800 0.062 0.000 1.092 54 D HN 0.672 nan 8.370 nan 0.000 0.516 55 M N 2.596 122.047 119.600 -0.249 0.000 2.530 55 M HA -0.149 4.331 4.480 0.000 0.000 0.261 55 M C 1.417 177.713 176.300 -0.006 0.000 1.067 55 M CA 1.079 56.253 55.300 -0.210 0.000 1.071 55 M CB -0.452 32.010 32.600 -0.231 0.000 1.405 55 M HN 0.551 nan 8.290 nan 0.000 0.478 56 Q N -0.088 119.721 119.800 0.014 0.000 2.432 56 Q HA 0.152 4.492 4.340 0.000 0.000 0.205 56 Q C 0.407 176.452 176.000 0.075 0.000 0.945 56 Q CA -0.009 55.817 55.803 0.038 0.000 0.924 56 Q CB 0.245 28.996 28.738 0.023 0.000 1.016 56 Q HN 0.467 nan 8.270 nan 0.000 0.503 57 L N 1.975 123.271 121.223 0.121 0.000 2.490 57 L HA 0.018 4.358 4.340 0.000 0.000 0.274 57 L C 0.205 177.146 176.870 0.118 0.000 1.201 57 L CA 0.670 55.587 54.840 0.129 0.000 0.869 57 L CB 0.250 42.416 42.059 0.178 0.000 1.123 57 L HN -0.067 nan 8.230 nan 0.000 0.484 58 K N 3.937 124.385 120.400 0.079 0.000 2.345 58 K HA 0.347 4.667 4.320 0.000 0.000 0.255 58 K C -0.891 175.738 176.600 0.048 0.000 0.934 58 K CA -0.726 55.599 56.287 0.063 0.000 0.801 58 K CB 2.517 35.048 32.500 0.052 0.000 1.137 58 K HN 0.566 nan 8.250 nan 0.000 0.424 59 Q N 0.138 119.961 119.800 0.037 0.000 2.241 59 Q HA 0.486 4.826 4.340 0.000 0.000 0.262 59 Q C -0.497 175.523 176.000 0.032 0.000 1.014 59 Q CA -1.009 54.810 55.803 0.028 0.000 0.885 59 Q CB 1.215 29.959 28.738 0.009 0.000 1.311 59 Q HN 0.164 nan 8.270 nan 0.000 0.461 60 V N 2.549 122.483 119.914 0.033 0.000 2.555 60 V HA 0.130 4.250 4.120 0.000 0.000 0.286 60 V C 0.371 176.488 176.094 0.039 0.000 1.044 60 V CA -0.103 62.219 62.300 0.038 0.000 1.026 60 V CB 0.046 31.896 31.823 0.045 0.000 0.981 60 V HN 0.602 nan 8.190 nan 0.000 0.480 61 L N 3.641 124.889 121.223 0.042 0.000 2.440 61 L HA 0.509 4.849 4.340 0.000 0.000 0.262 61 L C 1.827 178.734 176.870 0.061 0.000 1.072 61 L CA -0.338 54.532 54.840 0.050 0.000 0.798 61 L CB 0.610 42.698 42.059 0.048 0.000 1.307 61 L HN 0.670 nan 8.230 nan 0.000 0.475 62 A N 0.926 123.794 122.820 0.079 0.000 1.940 62 A HA -0.209 4.111 4.320 0.000 0.000 0.219 62 A C 1.661 179.286 177.584 0.069 0.000 1.176 62 A CA 2.119 54.215 52.037 0.098 0.000 0.631 62 A CB -0.894 18.180 19.000 0.124 0.000 0.814 62 A HN 0.929 nan 8.150 nan 0.000 0.446 63 N N -1.166 117.565 118.700 0.052 0.000 2.521 63 N HA 0.216 4.956 4.740 0.000 0.000 0.188 63 N C 1.064 176.587 175.510 0.022 0.000 1.146 63 N CA 1.452 54.522 53.050 0.033 0.000 0.893 63 N CB -0.354 38.150 38.487 0.028 0.000 0.975 63 N HN 0.869 nan 8.380 nan 0.000 0.451 64 G N -0.664 108.152 108.800 0.027 0.000 2.213 64 G HA2 -0.288 3.672 3.960 0.000 0.000 0.236 64 G HA3 -0.288 3.672 3.960 0.000 0.000 0.236 64 G C -0.063 174.848 174.900 0.018 0.000 0.991 64 G CA 0.262 45.371 45.100 0.017 0.000 0.629 64 G HN 0.504 nan 8.290 nan 0.000 0.517 65 K N 0.569 120.981 120.400 0.021 0.000 2.098 65 K HA 0.564 4.884 4.320 0.000 0.000 0.244 65 K C 0.303 176.920 176.600 0.028 0.000 1.014 65 K CA -0.510 55.790 56.287 0.021 0.000 0.917 65 K CB 0.817 33.328 32.500 0.020 0.000 1.072 65 K HN 0.060 nan 8.250 nan 0.000 0.477 66 K N 0.589 121.006 120.400 0.029 0.000 2.143 66 K HA 0.421 4.741 4.320 0.000 0.000 0.272 66 K C -0.050 176.571 176.600 0.035 0.000 1.001 66 K CA -0.512 55.795 56.287 0.033 0.000 0.915 66 K CB 1.692 34.212 32.500 0.033 0.000 1.047 66 K HN 0.816 nan 8.250 nan 0.000 0.458 67 G N 0.113 108.936 108.800 0.039 0.000 2.749 67 G HA2 0.570 4.530 3.960 0.000 0.000 0.300 67 G HA3 0.570 4.530 3.960 0.000 0.000 0.300 67 G C -1.540 173.390 174.900 0.050 0.000 1.352 67 G CA -0.741 44.385 45.100 0.043 0.000 0.789 67 G HN 0.627 nan 8.290 nan 0.000 0.509 68 A N -0.995 121.858 122.820 0.056 0.000 2.332 68 A HA 0.691 5.012 4.320 0.000 0.000 0.258 68 A C -0.373 177.242 177.584 0.052 0.000 1.087 68 A CA -0.070 52.011 52.037 0.074 0.000 0.802 68 A CB 0.351 19.401 19.000 0.083 0.000 1.042 68 A HN 0.583 nan 8.150 nan 0.000 0.489 69 L N 1.638 122.886 121.223 0.042 0.000 2.379 69 L HA 0.377 4.717 4.340 0.000 0.000 0.269 69 L C 0.411 177.275 176.870 -0.009 0.000 1.084 69 L CA -0.001 54.800 54.840 -0.065 0.000 0.802 69 L CB 0.866 42.712 42.059 -0.353 0.000 1.175 69 L HN 0.682 nan 8.230 nan 0.000 0.448 70 N N 0.025 118.712 118.700 -0.022 0.000 2.402 70 N HA 0.758 5.498 4.740 0.000 0.000 0.294 70 N C -1.124 174.386 175.510 -0.000 0.000 1.203 70 N CA -0.423 52.646 53.050 0.032 0.000 0.838 70 N CB 2.635 41.158 38.487 0.061 0.000 1.306 70 N HN 0.363 nan 8.380 nan 0.000 0.510 71 V N -2.952 116.989 119.914 0.045 0.000 3.074 71 V HA 1.056 5.176 4.120 0.000 0.000 0.314 71 V C 0.102 176.219 176.094 0.039 0.000 1.117 71 V CA -0.724 61.599 62.300 0.039 0.000 1.014 71 V CB 1.550 33.436 31.823 0.105 0.000 1.057 71 V HN 0.762 nan 8.190 nan 0.000 0.438 72 G N -0.266 108.562 108.800 0.047 0.000 2.646 72 G HA2 0.949 4.909 3.960 0.000 0.000 0.291 72 G HA3 0.949 4.909 3.960 0.000 0.000 0.291 72 G C -1.147 173.828 174.900 0.124 0.000 1.445 72 G CA -0.170 44.969 45.100 0.065 0.000 0.814 72 G HN 1.895 nan 8.290 nan 0.000 0.495 73 A N -0.946 121.989 122.820 0.191 0.000 2.606 73 A HA 0.901 5.221 4.320 0.000 0.000 0.293 73 A C -1.580 176.180 177.584 0.293 0.000 1.082 73 A CA -0.438 51.755 52.037 0.261 0.000 0.685 73 A CB 1.900 21.105 19.000 0.342 0.000 1.284 73 A HN 2.144 nan 8.150 nan 0.000 0.408 74 V N 1.604 121.654 119.914 0.227 0.000 2.531 74 V HA 0.763 4.883 4.120 0.000 0.000 0.301 74 V C -1.752 174.364 176.094 0.037 0.000 1.034 74 V CA -0.619 61.789 62.300 0.180 0.000 0.865 74 V CB 1.340 33.269 31.823 0.176 0.000 0.995 74 V HN 1.167 nan 8.190 nan 0.000 0.424 75 L N 7.741 128.917 121.223 -0.078 0.000 2.333 75 L HA 0.705 5.045 4.340 0.000 0.000 0.280 75 L C -0.809 175.974 176.870 -0.144 0.000 1.004 75 L CA -0.006 54.674 54.840 -0.268 0.000 0.820 75 L CB 1.625 43.209 42.059 -0.792 0.000 1.247 75 L HN 0.659 nan 8.230 nan 0.000 0.416 76 I N 6.421 126.937 120.570 -0.089 0.000 2.354 76 I HA 0.369 4.539 4.170 0.000 0.000 0.286 76 I C -0.531 175.546 176.117 -0.067 0.000 1.007 76 I CA -0.312 60.969 61.300 -0.031 0.000 1.167 76 I CB 1.083 39.123 38.000 0.067 0.000 1.320 76 I HN 0.481 nan 8.210 nan 0.000 0.458 77 L N 7.136 128.301 121.223 -0.096 0.000 2.365 77 L HA 0.633 4.973 4.340 0.000 0.000 0.267 77 L C -2.299 174.489 176.870 -0.138 0.000 1.033 77 L CA -2.018 52.707 54.840 -0.191 0.000 0.802 77 L CB 0.696 42.676 42.059 -0.132 0.000 1.267 77 L HN 0.261 nan 8.230 nan 0.000 0.457 78 P HA 0.100 nan 4.420 nan 0.000 0.272 78 P C -1.057 176.284 177.300 0.069 0.000 1.230 78 P CA -0.479 62.570 63.100 -0.085 0.000 0.788 78 P CB 0.371 31.932 31.700 -0.232 0.000 0.949 79 E N 0.371 120.629 120.200 0.096 0.000 2.414 79 E HA 0.264 4.614 4.350 0.000 0.000 0.263 79 E C 1.119 177.780 176.600 0.103 0.000 1.000 79 E CA 0.961 57.416 56.400 0.092 0.000 0.914 79 E CB -0.202 29.540 29.700 0.070 0.000 0.948 79 E HN 0.768 nan 8.360 nan 0.000 0.444 80 G N 2.828 111.665 108.800 0.063 0.000 2.349 80 G HA2 -0.266 3.694 3.960 0.000 0.000 0.213 80 G HA3 -0.266 3.694 3.960 0.000 0.000 0.213 80 G C -0.058 174.795 174.900 -0.079 0.000 1.044 80 G CA -0.529 44.549 45.100 -0.036 0.000 0.633 80 G HN 0.415 nan 8.290 nan 0.000 0.506 81 F N 2.519 122.404 119.950 -0.109 0.000 2.418 81 F HA 0.637 5.164 4.527 0.000 0.000 0.341 81 F C 0.990 176.754 175.800 -0.059 0.000 1.120 81 F CA 0.212 58.167 58.000 -0.074 0.000 1.232 81 F CB 0.848 39.809 39.000 -0.066 0.000 1.175 81 F HN 0.266 nan 8.300 nan 0.000 0.569 82 E N 0.986 121.236 120.200 0.082 0.000 2.458 82 E HA 0.384 4.734 4.350 0.000 0.000 0.278 82 E C -1.748 174.841 176.600 -0.017 0.000 1.004 82 E CA -1.391 55.026 56.400 0.029 0.000 0.823 82 E CB 2.128 31.829 29.700 0.001 0.000 1.396 82 E HN 0.333 nan 8.360 nan 0.000 0.463 83 L N 1.642 122.854 121.223 -0.019 0.000 2.455 83 L HA 0.342 4.683 4.340 0.000 0.000 0.272 83 L C -0.380 176.455 176.870 -0.059 0.000 1.174 83 L CA 0.259 55.063 54.840 -0.060 0.000 0.869 83 L CB 0.395 42.447 42.059 -0.013 0.000 1.130 83 L HN 0.644 nan 8.230 nan 0.000 0.474 84 A N 7.798 130.562 122.820 -0.094 0.000 2.477 84 A HA 0.471 4.792 4.320 0.000 0.000 0.246 84 A C -2.209 175.356 177.584 -0.031 0.000 1.078 84 A CA -0.932 51.066 52.037 -0.066 0.000 0.770 84 A CB -0.847 18.104 19.000 -0.082 0.000 1.011 84 A HN 0.704 nan 8.150 nan 0.000 0.494 85 P HA 0.218 nan 4.420 nan 0.000 0.274 85 P C -2.255 175.046 177.300 0.002 0.000 1.246 85 P CA -1.428 61.672 63.100 -0.001 0.000 0.795 85 P CB 0.144 31.843 31.700 -0.002 0.000 1.006 86 P HA -0.154 nan 4.420 nan 0.000 0.217 86 P C 1.130 178.435 177.300 0.008 0.000 1.150 86 P CA 1.506 64.614 63.100 0.013 0.000 0.832 86 P CB -0.291 31.419 31.700 0.016 0.000 0.787 87 D N -1.028 119.375 120.400 0.006 0.000 2.350 87 D HA -0.147 4.493 4.640 0.000 0.000 0.216 87 D C 1.306 177.608 176.300 0.003 0.000 0.968 87 D CA 0.725 54.727 54.000 0.004 0.000 0.894 87 D CB -0.231 40.570 40.800 0.003 0.000 0.909 87 D HN 0.142 nan 8.370 nan 0.000 0.520 88 R N 0.057 120.558 120.500 0.001 0.000 2.397 88 R HA 0.346 4.686 4.340 0.000 0.000 0.241 88 R C 0.465 176.766 176.300 0.001 0.000 0.914 88 R CA -0.262 55.838 56.100 -0.000 0.000 1.071 88 R CB 0.797 31.093 30.300 -0.006 0.000 1.116 88 R HN 0.277 nan 8.270 nan 0.000 0.524 89 I N 2.190 122.762 120.570 0.003 0.000 2.331 89 I HA 0.064 4.234 4.170 0.000 0.000 0.292 89 I C 0.754 176.878 176.117 0.012 0.000 0.998 89 I CA -0.459 60.844 61.300 0.005 0.000 1.267 89 I CB 1.576 39.579 38.000 0.006 0.000 1.386 89 I HN -0.018 nan 8.210 nan 0.000 0.476 90 S N 6.147 121.855 115.700 0.014 0.000 2.584 90 S HA 0.205 4.675 4.470 0.000 0.000 0.270 90 S C -1.893 172.717 174.600 0.017 0.000 1.346 90 S CA -0.923 57.286 58.200 0.016 0.000 1.018 90 S CB 0.711 63.922 63.200 0.018 0.000 0.899 90 S HN 0.414 nan 8.310 nan 0.000 0.542 91 P HA -0.077 nan 4.420 nan 0.000 0.220 91 P C 1.404 178.715 177.300 0.018 0.000 1.148 91 P CA 1.071 64.181 63.100 0.016 0.000 0.803 91 P CB 0.046 31.754 31.700 0.013 0.000 0.782 92 E N -0.360 119.852 120.200 0.019 0.000 2.028 92 E HA -0.183 4.167 4.350 0.000 0.000 0.191 92 E C 1.987 178.602 176.600 0.025 0.000 0.988 92 E CA 1.034 57.446 56.400 0.020 0.000 0.799 92 E CB -0.588 29.124 29.700 0.020 0.000 0.755 92 E HN 0.065 nan 8.360 nan 0.000 0.447 93 M N 1.127 120.743 119.600 0.026 0.000 2.106 93 M HA -0.221 4.259 4.480 0.000 0.000 0.259 93 M C 2.490 178.812 176.300 0.036 0.000 1.068 93 M CA 1.878 57.196 55.300 0.031 0.000 1.100 93 M CB -0.160 32.455 32.600 0.025 0.000 1.351 93 M HN 0.025 nan 8.290 nan 0.000 0.404 94 K N 0.654 121.074 120.400 0.032 0.000 2.020 94 K HA -0.266 4.054 4.320 0.000 0.000 0.212 94 K C 1.561 178.186 176.600 0.042 0.000 1.050 94 K CA 2.332 58.641 56.287 0.037 0.000 0.929 94 K CB -0.432 32.085 32.500 0.028 0.000 0.714 94 K HN 0.693 nan 8.250 nan 0.000 0.443 95 E N 0.359 120.579 120.200 0.033 0.000 2.208 95 E HA -0.179 4.171 4.350 0.000 0.000 0.193 95 E C 2.081 178.704 176.600 0.039 0.000 0.988 95 E CA 0.801 57.220 56.400 0.032 0.000 0.828 95 E CB -0.124 29.589 29.700 0.021 0.000 0.763 95 E HN 0.306 nan 8.360 nan 0.000 0.478 96 K N 1.325 121.750 120.400 0.042 0.000 2.057 96 K HA -0.116 4.204 4.320 0.000 0.000 0.206 96 K C 2.122 178.766 176.600 0.073 0.000 1.050 96 K CA 1.274 57.590 56.287 0.047 0.000 0.935 96 K CB -0.090 32.438 32.500 0.046 0.000 0.715 96 K HN 0.162 nan 8.250 nan 0.000 0.439 97 I N 0.483 121.104 120.570 0.085 0.000 2.142 97 I HA -0.156 4.014 4.170 0.000 0.000 0.240 97 I C 1.330 177.533 176.117 0.143 0.000 1.078 97 I CA 1.265 62.640 61.300 0.125 0.000 1.343 97 I CB -0.487 37.595 38.000 0.138 0.000 1.046 97 I HN 0.594 nan 8.210 nan 0.000 0.405 98 G N 0.448 109.313 108.800 0.107 0.000 2.660 98 G HA2 -0.293 3.668 3.960 0.000 0.000 0.247 98 G HA3 -0.293 3.668 3.960 0.000 0.000 0.247 98 G C -0.011 174.931 174.900 0.070 0.000 1.328 98 G CA 0.031 45.203 45.100 0.121 0.000 0.884 98 G HN 0.259 nan 8.290 nan 0.000 0.531 99 N N 0.068 118.815 118.700 0.078 0.000 2.601 99 N HA 0.090 4.830 4.740 0.000 0.000 0.201 99 N C 0.930 176.357 175.510 -0.139 0.000 1.355 99 N CA 0.272 53.320 53.050 -0.003 0.000 0.880 99 N CB -0.616 37.892 38.487 0.035 0.000 1.071 99 N HN 0.532 nan 8.380 nan 0.000 0.454 100 L N -0.061 121.012 121.223 -0.249 0.000 2.416 100 L HA 0.113 4.453 4.340 0.000 0.000 0.272 100 L C 0.749 177.307 176.870 -0.521 0.000 1.161 100 L CA -0.280 54.223 54.840 -0.562 0.000 0.845 100 L CB 0.943 42.453 42.059 -0.915 0.000 1.119 100 L HN 0.034 nan 8.230 nan 0.000 0.464 101 S N 3.697 119.078 115.700 -0.531 0.000 2.457 101 S HA 0.411 4.881 4.470 0.000 0.000 0.216 101 S C -0.232 174.153 174.600 -0.359 0.000 1.392 101 S CA -0.766 57.237 58.200 -0.328 0.000 1.102 101 S CB -0.394 62.688 63.200 -0.198 0.000 1.114 101 S HN 0.293 nan 8.310 nan 0.000 0.484 102 F N 2.839 122.727 119.950 -0.103 0.000 2.553 102 F HA 0.351 4.878 4.527 0.000 0.000 0.356 102 F C 1.271 177.069 175.800 -0.003 0.000 1.142 102 F CA 0.308 58.274 58.000 -0.057 0.000 1.322 102 F CB 0.544 39.521 39.000 -0.038 0.000 1.126 102 F HN 0.357 nan 8.300 nan 0.000 0.599 103 Q N 1.213 121.142 119.800 0.215 0.000 2.421 103 Q HA 0.317 4.657 4.340 0.000 0.000 0.280 103 Q C -1.075 175.030 176.000 0.175 0.000 1.085 103 Q CA -1.032 54.855 55.803 0.139 0.000 0.807 103 Q CB 2.177 30.955 28.738 0.067 0.000 1.405 103 Q HN 0.640 nan 8.270 nan 0.000 0.419 104 N N 0.547 119.329 118.700 0.137 0.000 2.520 104 N HA 0.020 4.760 4.740 0.000 0.000 0.273 104 N C 0.443 176.058 175.510 0.175 0.000 1.155 104 N CA -0.051 53.091 53.050 0.153 0.000 0.967 104 N CB 0.752 39.307 38.487 0.114 0.000 1.092 104 N HN 0.510 nan 8.380 nan 0.000 0.457 105 Y N 2.513 122.863 120.300 0.084 0.000 2.151 105 Y HA -0.141 4.409 4.550 0.000 0.000 0.284 105 Y C 0.329 176.273 175.900 0.073 0.000 1.166 105 Y CA 1.601 59.751 58.100 0.083 0.000 1.163 105 Y CB 0.292 38.800 38.460 0.080 0.000 0.974 105 Y HN 0.457 nan 8.280 nan 0.000 0.511 106 R N -1.945 118.670 120.500 0.192 0.000 2.707 106 R HA 0.192 4.532 4.340 0.000 0.000 0.272 106 R C -2.193 174.164 176.300 0.096 0.000 1.011 106 R CA -1.736 54.421 56.100 0.096 0.000 0.893 106 R CB 1.628 32.011 30.300 0.138 0.000 1.233 106 R HN -0.208 nan 8.270 nan 0.000 0.464 107 P HA -0.199 nan 4.420 nan 0.000 0.217 107 P C 0.433 177.768 177.300 0.059 0.000 1.148 107 P CA 1.292 64.423 63.100 0.053 0.000 0.828 107 P CB 0.152 31.873 31.700 0.035 0.000 0.783 108 N N -1.529 117.210 118.700 0.065 0.000 2.467 108 N HA -0.056 4.684 4.740 0.000 0.000 0.184 108 N C 0.362 175.916 175.510 0.075 0.000 1.106 108 N CA 0.744 53.831 53.050 0.062 0.000 0.892 108 N CB -0.136 38.386 38.487 0.058 0.000 0.969 108 N HN 0.016 nan 8.380 nan 0.000 0.454 109 K N 1.547 122.008 120.400 0.101 0.000 2.360 109 K HA 0.247 4.567 4.320 0.000 0.000 0.235 109 K C 0.325 176.988 176.600 0.105 0.000 1.077 109 K CA -0.166 56.187 56.287 0.110 0.000 1.035 109 K CB 1.118 33.715 32.500 0.161 0.000 1.623 109 K HN 0.167 nan 8.250 nan 0.000 0.462 110 K N 0.466 120.912 120.400 0.077 0.000 2.366 110 K HA -0.052 4.268 4.320 0.000 0.000 0.198 110 K C 1.096 177.738 176.600 0.069 0.000 1.044 110 K CA 0.639 56.968 56.287 0.070 0.000 0.973 110 K CB 0.292 32.822 32.500 0.049 0.000 0.767 110 K HN 0.341 nan 8.250 nan 0.000 0.475 111 N N 0.939 119.678 118.700 0.065 0.000 2.383 111 N HA -0.008 4.732 4.740 0.000 0.000 0.192 111 N C -0.017 175.513 175.510 0.032 0.000 1.141 111 N CA 0.273 53.357 53.050 0.057 0.000 0.851 111 N CB 0.236 38.759 38.487 0.059 0.000 0.976 111 N HN 0.109 nan 8.380 nan 0.000 0.465 112 I N 1.272 121.875 120.570 0.056 0.000 2.439 112 I HA 0.336 4.506 4.170 0.000 0.000 0.285 112 I C -0.758 175.442 176.117 0.138 0.000 1.021 112 I CA -0.686 60.643 61.300 0.049 0.000 1.091 112 I CB 1.889 39.878 38.000 -0.018 0.000 1.242 112 I HN -0.196 nan 8.210 nan 0.000 0.439 113 L N 6.928 128.231 121.223 0.134 0.000 2.334 113 L HA 0.777 5.117 4.340 0.000 0.000 0.276 113 L C -0.311 176.767 176.870 0.348 0.000 1.014 113 L CA -1.069 53.926 54.840 0.258 0.000 0.815 113 L CB 2.005 44.245 42.059 0.302 0.000 1.268 113 L HN 0.372 nan 8.230 nan 0.000 0.428 114 V N 0.297 120.436 119.914 0.376 0.000 3.001 114 V HA 0.789 4.909 4.120 0.000 0.000 0.314 114 V C -0.961 175.312 176.094 0.298 0.000 1.099 114 V CA -0.766 61.739 62.300 0.342 0.000 0.989 114 V CB 2.363 34.337 31.823 0.251 0.000 1.040 114 V HN 0.631 nan 8.190 nan 0.000 0.434 115 I N 1.250 121.946 120.570 0.210 0.000 2.841 115 I HA 0.955 5.126 4.170 0.000 0.000 0.298 115 I C -0.046 176.056 176.117 -0.025 0.000 1.304 115 I CA 1.058 62.357 61.300 -0.003 0.000 1.019 115 I CB 1.773 39.690 38.000 -0.138 0.000 1.282 115 I HN 1.821 nan 8.210 nan 0.000 0.432 116 G N 5.935 114.663 108.800 -0.120 0.000 2.555 116 G HA2 0.105 4.065 3.960 0.000 0.000 0.686 116 G HA3 0.105 4.065 3.960 0.000 0.000 0.686 116 G C -3.136 171.727 174.900 -0.061 0.000 1.275 116 G CA -0.664 44.388 45.100 -0.081 0.000 0.871 116 G HN 0.601 nan 8.290 nan 0.000 0.603 117 P HA 0.565 nan 4.420 nan 0.000 0.280 117 P C -0.010 177.263 177.300 -0.045 0.000 1.244 117 P CA -0.038 63.070 63.100 0.014 0.000 0.784 117 P CB 1.458 33.235 31.700 0.129 0.000 0.913 118 V N -0.289 119.604 119.914 -0.035 0.000 3.007 118 V HA 0.606 4.726 4.120 0.000 0.000 0.311 118 V C -2.980 173.176 176.094 0.103 0.000 1.120 118 V CA -3.260 59.019 62.300 -0.035 0.000 0.980 118 V CB 1.591 33.251 31.823 -0.273 0.000 1.033 118 V HN 0.217 nan 8.190 nan 0.000 0.429 119 P HA 0.204 nan 4.420 nan 0.000 0.264 119 P C 1.052 178.498 177.300 0.244 0.000 1.193 119 P CA 0.730 63.943 63.100 0.189 0.000 0.763 119 P CB 0.934 32.728 31.700 0.158 0.000 0.810 120 G N 2.745 111.683 108.800 0.230 0.000 2.432 120 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 120 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 120 G C 1.435 176.476 174.900 0.236 0.000 1.135 120 G CA 0.551 45.854 45.100 0.339 0.000 0.767 120 G HN 0.422 nan 8.290 nan 0.000 0.550 121 Q N 0.532 120.426 119.800 0.155 0.000 2.077 121 Q HA -0.105 4.235 4.340 0.000 0.000 0.206 121 Q C 2.446 178.412 176.000 -0.058 0.000 0.989 121 Q CA 1.928 57.750 55.803 0.032 0.000 0.853 121 Q CB -0.155 28.598 28.738 0.026 0.000 0.907 121 Q HN 0.479 nan 8.270 nan 0.000 0.418 122 K N -1.647 118.683 120.400 -0.116 0.000 2.166 122 K HA -0.024 4.297 4.320 0.000 0.000 0.201 122 K C 0.511 176.791 176.600 -0.532 0.000 1.052 122 K CA 0.713 56.753 56.287 -0.410 0.000 0.969 122 K CB 0.308 32.383 32.500 -0.709 0.000 0.761 122 K HN 0.232 nan 8.250 nan 0.000 0.459 123 Y N 0.458 120.777 120.300 0.032 0.000 2.756 123 Y HA 0.204 4.754 4.550 0.000 0.000 0.300 123 Y C 1.329 177.270 175.900 0.067 0.000 1.113 123 Y CA -0.354 57.766 58.100 0.032 0.000 1.291 123 Y CB 0.561 39.023 38.460 0.004 0.000 1.175 123 Y HN -0.082 nan 8.280 nan 0.000 0.534 124 S N 0.171 115.960 115.700 0.149 0.000 2.465 124 S HA -0.171 4.299 4.470 0.000 0.000 0.241 124 S C 0.731 175.408 174.600 0.129 0.000 1.000 124 S CA 1.017 59.306 58.200 0.148 0.000 0.964 124 S CB -0.090 63.136 63.200 0.043 0.000 0.763 124 S HN 0.587 nan 8.310 nan 0.000 0.512 125 E N 0.082 120.356 120.200 0.123 0.000 2.256 125 E HA 0.540 4.890 4.350 0.000 0.000 0.268 125 E C -1.494 175.210 176.600 0.174 0.000 0.877 125 E CA -0.476 56.000 56.400 0.125 0.000 0.757 125 E CB 1.056 30.803 29.700 0.079 0.000 1.183 125 E HN 0.138 nan 8.360 nan 0.000 0.418 126 I N 2.923 123.609 120.570 0.192 0.000 2.498 126 I HA 0.271 4.441 4.170 0.000 0.000 0.290 126 I C -0.646 175.590 176.117 0.199 0.000 1.032 126 I CA -0.706 60.707 61.300 0.189 0.000 1.073 126 I CB 2.486 40.572 38.000 0.143 0.000 1.251 126 I HN 0.426 nan 8.210 nan 0.000 0.426 127 T N 5.880 120.528 114.554 0.155 0.000 2.756 127 T HA 0.486 4.836 4.350 0.000 0.000 0.290 127 T C -0.546 174.183 174.700 0.048 0.000 0.985 127 T CA -0.268 61.921 62.100 0.148 0.000 0.955 127 T CB 0.206 69.139 68.868 0.110 0.000 0.930 127 T HN 0.091 nan 8.240 nan 0.000 0.451 128 F N 5.911 125.789 119.950 -0.120 0.000 2.411 128 F HA 0.357 4.884 4.527 0.000 0.000 0.355 128 F C -1.783 173.768 175.800 -0.413 0.000 1.117 128 F CA -2.552 55.158 58.000 -0.483 0.000 1.139 128 F CB 1.290 40.038 39.000 -0.419 0.000 1.120 128 F HN 0.278 nan 8.300 nan 0.000 0.493 129 P HA 0.219 nan 4.420 nan 0.000 0.291 129 P C -0.779 176.331 177.300 -0.317 0.000 1.340 129 P CA -0.048 62.907 63.100 -0.242 0.000 0.799 129 P CB 0.861 32.466 31.700 -0.159 0.000 0.917 130 I N 4.918 125.181 120.570 -0.511 0.000 2.377 130 I HA 0.287 4.457 4.170 0.000 0.000 0.293 130 I C 0.394 176.256 176.117 -0.425 0.000 0.987 130 I CA -1.152 59.791 61.300 -0.593 0.000 1.185 130 I CB 1.653 38.999 38.000 -1.088 0.000 1.341 130 I HN 0.230 nan 8.210 nan 0.000 0.455 131 L N 6.385 127.509 121.223 -0.166 0.000 2.257 131 L HA 0.622 4.962 4.340 0.000 0.000 0.290 131 L C 0.429 177.280 176.870 -0.032 0.000 1.044 131 L CA -0.152 54.653 54.840 -0.058 0.000 0.810 131 L CB 0.871 42.893 42.059 -0.061 0.000 1.193 131 L HN 0.719 nan 8.230 nan 0.000 0.425 132 A N 8.147 130.999 122.820 0.053 0.000 2.462 132 A HA 0.569 4.889 4.320 0.000 0.000 0.243 132 A C -2.285 175.075 177.584 -0.374 0.000 1.076 132 A CA -0.811 51.092 52.037 -0.224 0.000 0.773 132 A CB -0.617 18.367 19.000 -0.026 0.000 1.010 132 A HN 0.685 nan 8.150 nan 0.000 0.493 133 P HA 0.291 nan 4.420 nan 0.000 0.297 133 P C -1.056 176.074 177.300 -0.284 0.000 1.303 133 P CA -0.160 62.691 63.100 -0.415 0.000 0.753 133 P CB 0.677 32.083 31.700 -0.490 0.000 1.281 134 D N -1.351 118.918 120.400 -0.219 0.000 2.575 134 D HA 0.290 4.930 4.640 0.000 0.000 0.250 134 D C -2.057 174.123 176.300 -0.199 0.000 1.279 134 D CA -2.398 51.509 54.000 -0.155 0.000 0.925 134 D CB 1.090 41.841 40.800 -0.080 0.000 1.261 134 D HN -0.081 nan 8.370 nan 0.000 0.567 135 P HA -0.089 nan 4.420 nan 0.000 0.218 135 P C 0.925 178.109 177.300 -0.194 0.000 1.146 135 P CA 1.049 63.909 63.100 -0.400 0.000 0.813 135 P CB 0.332 31.493 31.700 -0.898 0.000 0.778 136 A N -1.543 121.226 122.820 -0.085 0.000 2.066 136 A HA -0.056 4.264 4.320 0.000 0.000 0.218 136 A C 1.977 179.541 177.584 -0.033 0.000 1.157 136 A CA 1.749 53.778 52.037 -0.014 0.000 0.670 136 A CB -1.222 17.803 19.000 0.042 0.000 0.804 136 A HN 0.156 nan 8.150 nan 0.000 0.453 137 T N -0.676 113.842 114.554 -0.061 0.000 2.990 137 T HA 0.112 4.462 4.350 0.000 0.000 0.250 137 T C 0.373 175.028 174.700 -0.074 0.000 1.041 137 T CA 0.132 62.198 62.100 -0.057 0.000 1.010 137 T CB 0.004 68.838 68.868 -0.056 0.000 1.003 137 T HN 0.404 nan 8.240 nan 0.000 0.499 138 N N 1.554 120.188 118.700 -0.111 0.000 2.410 138 N HA 0.187 4.927 4.740 0.000 0.000 0.287 138 N C 0.644 176.061 175.510 -0.156 0.000 1.044 138 N CA -0.505 52.471 53.050 -0.123 0.000 0.881 138 N CB 1.852 40.251 38.487 -0.147 0.000 1.405 138 N HN 0.146 nan 8.380 nan 0.000 0.490 139 K N 1.630 121.965 120.400 -0.109 0.000 2.217 139 K HA 0.034 4.354 4.320 0.000 0.000 0.202 139 K C -0.260 176.252 176.600 -0.147 0.000 1.051 139 K CA 0.962 57.194 56.287 -0.092 0.000 0.952 139 K CB 0.270 32.756 32.500 -0.023 0.000 0.736 139 K HN 0.311 nan 8.250 nan 0.000 0.453 140 D N 1.384 121.690 120.400 -0.157 0.000 2.340 140 D HA 0.052 4.692 4.640 0.000 0.000 0.220 140 D C 0.018 176.102 176.300 -0.360 0.000 1.039 140 D CA 0.207 54.120 54.000 -0.145 0.000 0.866 140 D CB 0.483 41.263 40.800 -0.034 0.000 0.913 140 D HN -0.003 nan 8.370 nan 0.000 0.523 141 V N 1.254 120.840 119.914 -0.547 0.000 2.630 141 V HA 0.312 4.432 4.120 0.000 0.000 0.305 141 V C -0.042 175.507 176.094 -0.908 0.000 1.046 141 V CA -0.598 61.392 62.300 -0.516 0.000 0.934 141 V CB 2.214 33.843 31.823 -0.322 0.000 1.003 141 V HN 0.179 nan 8.190 nan 0.000 0.451 142 H N 2.061 121.123 119.070 -0.013 0.000 2.990 142 H HA 0.411 4.968 4.556 0.000 0.000 0.343 142 H C -1.437 173.802 175.328 -0.148 0.000 1.270 142 H CA -0.827 55.115 56.048 -0.176 0.000 1.118 142 H CB 1.416 31.148 29.762 -0.051 0.000 1.861 142 H HN 0.420 nan 8.280 nan 0.000 0.544 143 F N 1.998 122.085 119.950 0.227 0.000 2.509 143 F HA 0.289 4.816 4.527 0.000 0.000 0.350 143 F C 0.291 176.147 175.800 0.093 0.000 1.220 143 F CA 0.029 58.120 58.000 0.151 0.000 1.151 143 F CB -0.519 38.534 39.000 0.088 0.000 1.379 143 F HN 0.058 nan 8.300 nan 0.000 0.610 144 L N 1.620 122.958 121.223 0.192 0.000 2.322 144 L HA 0.505 4.845 4.340 0.000 0.000 0.252 144 L C -0.393 176.405 176.870 -0.120 0.000 1.055 144 L CA -1.436 53.356 54.840 -0.080 0.000 0.849 144 L CB 2.146 43.968 42.059 -0.394 0.000 1.446 144 L HN 0.135 nan 8.230 nan 0.000 0.416 145 K N 0.697 120.989 120.400 -0.180 0.000 2.276 145 K HA 0.455 4.775 4.320 0.000 0.000 0.283 145 K C -1.700 174.734 176.600 -0.278 0.000 1.044 145 K CA -0.219 55.995 56.287 -0.122 0.000 0.944 145 K CB 0.697 33.143 32.500 -0.090 0.000 1.012 145 K HN 0.252 nan 8.250 nan 0.000 0.472 146 Y N 2.831 123.095 120.300 -0.060 0.000 2.409 146 Y HA 0.283 4.833 4.550 0.000 0.000 0.343 146 Y C -2.125 173.640 175.900 -0.224 0.000 0.973 146 Y CA -2.461 55.564 58.100 -0.124 0.000 1.064 146 Y CB 1.748 40.105 38.460 -0.173 0.000 1.207 146 Y HN 0.511 nan 8.280 nan 0.000 0.452 147 P HA 0.437 nan 4.420 nan 0.000 0.281 147 P C -0.846 176.131 177.300 -0.538 0.000 1.249 147 P CA -0.144 62.743 63.100 -0.355 0.000 0.810 147 P CB 1.927 33.392 31.700 -0.392 0.000 1.008 148 I N 1.819 121.992 120.570 -0.660 0.000 2.647 148 I HA 0.384 4.554 4.170 0.000 0.000 0.295 148 I C -0.752 174.972 176.117 -0.655 0.000 1.078 148 I CA -0.916 60.047 61.300 -0.561 0.000 1.048 148 I CB 1.941 39.751 38.000 -0.317 0.000 1.239 148 I HN 0.283 nan 8.210 nan 0.000 0.421 149 Y N 4.291 124.526 120.300 -0.109 0.000 2.462 149 Y HA 0.723 5.273 4.550 0.000 0.000 0.346 149 Y C -0.341 175.495 175.900 -0.107 0.000 0.976 149 Y CA -1.021 57.026 58.100 -0.089 0.000 1.044 149 Y CB 2.142 40.561 38.460 -0.068 0.000 1.230 149 Y HN 0.220 nan 8.280 nan 0.000 0.455 150 V N 1.244 121.201 119.914 0.072 0.000 2.925 150 V HA 0.958 5.078 4.120 0.000 0.000 0.311 150 V C -0.766 175.335 176.094 0.012 0.000 1.104 150 V CA -0.502 61.797 62.300 -0.002 0.000 0.954 150 V CB 2.245 34.030 31.823 -0.063 0.000 1.022 150 V HN 0.909 nan 8.190 nan 0.000 0.427 151 G N 2.628 111.462 108.800 0.056 0.000 2.643 151 G HA2 0.715 4.675 3.960 0.000 0.000 0.305 151 G HA3 0.715 4.675 3.960 0.000 0.000 0.305 151 G C -0.562 174.381 174.900 0.071 0.000 1.387 151 G CA -0.192 44.941 45.100 0.054 0.000 0.982 151 G HN 1.282 nan 8.290 nan 0.000 0.501 152 G N 0.200 108.872 108.800 -0.213 0.000 2.617 152 G HA2 0.515 4.475 3.960 0.000 0.000 0.306 152 G HA3 0.515 4.475 3.960 0.000 0.000 0.306 152 G C -1.322 173.574 174.900 -0.006 0.000 1.360 152 G CA -0.712 44.380 45.100 -0.014 0.000 0.983 152 G HN 0.707 nan 8.290 nan 0.000 0.496 153 N N -0.209 118.549 118.700 0.096 0.000 2.292 153 N HA 0.673 5.413 4.740 0.000 0.000 0.303 153 N C -0.324 175.164 175.510 -0.036 0.000 1.140 153 N CA -0.913 52.162 53.050 0.041 0.000 0.788 153 N CB 1.679 40.078 38.487 -0.146 0.000 1.361 153 N HN 0.638 nan 8.380 nan 0.000 0.489 154 R N 1.955 122.412 120.500 -0.072 0.000 2.574 154 R HA 0.741 5.081 4.340 0.000 0.000 0.288 154 R C -0.620 175.592 176.300 -0.146 0.000 1.004 154 R CA -0.472 55.533 56.100 -0.159 0.000 0.895 154 R CB 0.763 30.889 30.300 -0.291 0.000 1.191 154 R HN 0.753 nan 8.270 nan 0.000 0.444 155 G N 2.509 111.226 108.800 -0.139 0.000 2.692 155 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 155 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 155 G C -0.966 173.951 174.900 0.029 0.000 1.243 155 G CA -0.909 44.149 45.100 -0.071 0.000 0.782 155 G HN 0.728 nan 8.290 nan 0.000 0.625 156 R N 0.287 120.787 120.500 0.001 0.000 2.623 156 R HA 0.416 4.756 4.340 0.000 0.000 0.271 156 R C 1.389 177.645 176.300 -0.073 0.000 1.043 156 R CA 0.594 56.673 56.100 -0.034 0.000 1.083 156 R CB 0.388 30.654 30.300 -0.056 0.000 0.974 156 R HN 0.954 nan 8.270 nan 0.000 0.436 157 G N 0.869 109.487 108.800 -0.303 0.000 2.580 157 G HA2 0.049 4.009 3.960 0.000 0.000 0.278 157 G HA3 0.049 4.009 3.960 0.000 0.000 0.278 157 G C 0.045 174.699 174.900 -0.410 0.000 1.212 157 G CA -0.426 44.293 45.100 -0.634 0.000 0.939 157 G HN 0.501 nan 8.290 nan 0.000 0.513 158 Q N -1.232 118.348 119.800 -0.367 0.000 2.396 158 Q HA 0.333 4.674 4.340 0.000 0.000 0.209 158 Q C 0.383 176.219 176.000 -0.273 0.000 0.906 158 Q CA 0.589 56.241 55.803 -0.252 0.000 0.927 158 Q CB 0.463 29.098 28.738 -0.171 0.000 1.069 158 Q HN 0.499 nan 8.270 nan 0.000 0.523 159 I N -0.255 120.111 120.570 -0.339 0.000 2.686 159 I HA 0.298 4.468 4.170 0.000 0.000 0.295 159 I C -1.044 174.880 176.117 -0.320 0.000 1.114 159 I CA -1.259 59.889 61.300 -0.253 0.000 1.038 159 I CB 1.736 39.649 38.000 -0.145 0.000 1.238 159 I HN -0.125 nan 8.210 nan 0.000 0.420 160 Y N 4.817 125.048 120.300 -0.115 0.000 2.392 160 Y HA 0.298 4.848 4.550 0.000 0.000 0.323 160 Y C -1.474 174.278 175.900 -0.245 0.000 1.291 160 Y CA -1.497 56.490 58.100 -0.189 0.000 1.345 160 Y CB 0.158 38.531 38.460 -0.146 0.000 1.320 160 Y HN 0.373 nan 8.280 nan 0.000 0.518 161 P HA -0.162 nan 4.420 nan 0.000 0.218 161 P C 0.514 177.745 177.300 -0.114 0.000 1.148 161 P CA 1.870 64.831 63.100 -0.232 0.000 0.822 161 P CB 0.070 31.532 31.700 -0.397 0.000 0.784 162 D N -1.881 118.472 120.400 -0.077 0.000 2.336 162 D HA 0.065 4.705 4.640 0.000 0.000 0.229 162 D C 1.421 177.706 176.300 -0.024 0.000 1.061 162 D CA 0.636 54.603 54.000 -0.054 0.000 0.875 162 D CB -0.994 39.769 40.800 -0.062 0.000 0.904 162 D HN 0.224 nan 8.370 nan 0.000 0.525 163 G N 0.054 108.848 108.800 -0.009 0.000 2.205 163 G HA2 -0.299 3.662 3.960 0.000 0.000 0.261 163 G HA3 -0.299 3.662 3.960 0.000 0.000 0.261 163 G C 0.414 175.326 174.900 0.020 0.000 0.980 163 G CA 0.477 45.575 45.100 -0.004 0.000 0.632 163 G HN 0.858 nan 8.290 nan 0.000 0.533 164 S N 0.025 115.762 115.700 0.063 0.000 2.580 164 S HA 0.644 5.114 4.470 0.000 0.000 0.274 164 S C 0.326 175.019 174.600 0.156 0.000 1.329 164 S CA -0.258 57.998 58.200 0.094 0.000 1.036 164 S CB 1.766 65.018 63.200 0.087 0.000 0.919 164 S HN 0.484 nan 8.310 nan 0.000 0.515 165 K N 1.456 121.918 120.400 0.102 0.000 2.258 165 K HA 0.305 4.625 4.320 0.000 0.000 0.264 165 K C 0.734 177.456 176.600 0.204 0.000 1.007 165 K CA -0.284 56.037 56.287 0.058 0.000 0.941 165 K CB 0.607 33.074 32.500 -0.055 0.000 0.966 165 K HN 0.855 nan 8.250 nan 0.000 0.480 166 S N 0.307 116.053 115.700 0.076 0.000 2.719 166 S HA 0.097 4.567 4.470 0.000 0.000 0.285 166 S C 0.783 175.524 174.600 0.235 0.000 1.137 166 S CA -0.663 57.642 58.200 0.174 0.000 1.012 166 S CB 0.732 63.819 63.200 -0.188 0.000 1.134 166 S HN 0.756 nan 8.310 nan 0.000 0.544 167 N N 0.032 118.865 118.700 0.222 0.000 2.461 167 N HA -0.033 4.708 4.740 0.000 0.000 0.188 167 N C 0.050 175.668 175.510 0.180 0.000 1.134 167 N CA 0.221 53.407 53.050 0.227 0.000 0.878 167 N CB -0.844 37.714 38.487 0.117 0.000 0.972 167 N HN 0.558 nan 8.380 nan 0.000 0.456 168 N N 0.018 118.777 118.700 0.098 0.000 2.758 168 N HA 0.112 4.852 4.740 0.000 0.000 0.293 168 N C -1.255 174.274 175.510 0.032 0.000 1.273 168 N CA -0.065 53.014 53.050 0.048 0.000 1.022 168 N CB -0.079 38.404 38.487 -0.008 0.000 1.334 168 N HN 0.240 nan 8.380 nan 0.000 0.519 169 T N -1.891 112.715 114.554 0.086 0.000 2.762 169 T HA 0.314 4.665 4.350 0.000 0.000 0.301 169 T C -1.392 173.339 174.700 0.051 0.000 1.299 169 T CA -0.507 61.598 62.100 0.009 0.000 1.005 169 T CB 0.786 69.595 68.868 -0.098 0.000 1.377 169 T HN -0.174 nan 8.240 nan 0.000 0.504 170 V N 2.423 122.319 119.914 -0.029 0.000 2.686 170 V HA 0.507 4.627 4.120 0.000 0.000 0.295 170 V C -1.304 174.719 176.094 -0.118 0.000 1.055 170 V CA -0.028 62.281 62.300 0.014 0.000 1.050 170 V CB 0.403 32.222 31.823 -0.007 0.000 0.984 170 V HN 0.797 nan 8.190 nan 0.000 0.482 171 Y N 5.336 125.641 120.300 0.008 0.000 2.331 171 Y HA 0.484 5.035 4.550 0.000 0.000 0.338 171 Y C 0.404 176.305 175.900 0.003 0.000 0.976 171 Y CA -0.399 57.707 58.100 0.010 0.000 1.137 171 Y CB 1.268 39.741 38.460 0.021 0.000 1.172 171 Y HN 0.739 nan 8.280 nan 0.000 0.478 172 N N 1.216 119.932 118.700 0.028 0.000 2.466 172 N HA 0.668 5.409 4.740 0.000 0.000 0.294 172 N C -0.857 174.678 175.510 0.042 0.000 1.129 172 N CA -0.923 52.140 53.050 0.022 0.000 0.931 172 N CB 1.191 39.666 38.487 -0.020 0.000 1.193 172 N HN 0.673 nan 8.380 nan 0.000 0.500 173 A N 0.102 122.940 122.820 0.030 0.000 2.520 173 A HA 0.110 4.430 4.320 0.000 0.000 0.245 173 A C 1.219 178.816 177.584 0.022 0.000 1.072 173 A CA -0.048 52.007 52.037 0.029 0.000 0.761 173 A CB -0.279 18.731 19.000 0.016 0.000 1.004 173 A HN 0.845 nan 8.150 nan 0.000 0.499 174 T N -0.693 113.878 114.554 0.028 0.000 3.100 174 T HA 0.487 4.837 4.350 0.000 0.000 0.253 174 T C 0.461 175.170 174.700 0.014 0.000 1.118 174 T CA 0.680 62.792 62.100 0.021 0.000 1.058 174 T CB -0.234 68.651 68.868 0.028 0.000 0.953 174 T HN 1.648 nan 8.240 nan 0.000 0.515 175 A N -0.064 122.764 122.820 0.013 0.000 2.574 175 A HA 0.780 5.100 4.320 0.000 0.000 0.297 175 A C 0.031 177.620 177.584 0.007 0.000 1.062 175 A CA -0.555 51.487 52.037 0.009 0.000 0.686 175 A CB 1.120 20.126 19.000 0.010 0.000 1.285 175 A HN 0.442 nan 8.150 nan 0.000 0.403 176 G N -0.552 108.250 108.800 0.005 0.000 2.425 176 G HA2 0.746 4.706 3.960 0.000 0.000 0.302 176 G HA3 0.746 4.706 3.960 0.000 0.000 0.302 176 G C 0.295 175.197 174.900 0.003 0.000 1.159 176 G CA 0.225 45.327 45.100 0.003 0.000 0.865 176 G HN 2.078 nan 8.290 nan 0.000 0.515 177 G N -0.501 108.300 108.800 0.002 0.000 2.368 177 G HA2 0.333 4.293 3.960 0.000 0.000 0.269 177 G HA3 0.333 4.293 3.960 0.000 0.000 0.269 177 G C -1.541 173.359 174.900 0.000 0.000 1.291 177 G CA -0.452 44.649 45.100 0.002 0.000 0.903 177 G HN 1.002 nan 8.290 nan 0.000 0.483 178 I N 0.569 121.140 120.570 0.001 0.000 2.474 178 I HA 0.606 4.776 4.170 0.000 0.000 0.294 178 I C -0.270 175.847 176.117 -0.001 0.000 1.005 178 I CA -1.417 59.882 61.300 -0.001 0.000 1.113 178 I CB 1.444 39.443 38.000 -0.001 0.000 1.289 178 I HN 0.449 nan 8.210 nan 0.000 0.436 179 I N 6.859 127.427 120.570 -0.004 0.000 2.436 179 I HA 0.057 4.227 4.170 0.000 0.000 0.289 179 I C 1.233 177.349 176.117 -0.002 0.000 1.083 179 I CA 0.147 61.445 61.300 -0.004 0.000 1.372 179 I CB 1.257 39.250 38.000 -0.012 0.000 1.408 179 I HN 0.705 nan 8.210 nan 0.000 0.516 180 S N 4.983 120.684 115.700 0.002 0.000 2.503 180 S HA 0.152 4.622 4.470 0.000 0.000 0.215 180 S C 0.507 175.111 174.600 0.006 0.000 1.003 180 S CA -0.042 58.160 58.200 0.003 0.000 0.910 180 S CB 0.358 63.561 63.200 0.005 0.000 0.790 180 S HN 0.684 nan 8.310 nan 0.000 0.514 181 K N 0.193 120.598 120.400 0.007 0.000 2.557 181 K HA 0.532 4.852 4.320 0.000 0.000 0.261 181 K C -2.273 174.337 176.600 0.017 0.000 0.932 181 K CA -0.615 55.680 56.287 0.013 0.000 0.829 181 K CB 1.697 34.207 32.500 0.017 0.000 1.358 181 K HN 0.216 nan 8.250 nan 0.000 0.430 182 I N 4.468 125.054 120.570 0.026 0.000 2.468 182 I HA 0.227 4.397 4.170 0.000 0.000 0.284 182 I C -1.053 175.117 176.117 0.087 0.000 1.038 182 I CA -0.998 60.328 61.300 0.044 0.000 1.083 182 I CB 1.659 39.663 38.000 0.008 0.000 1.223 182 I HN 0.390 nan 8.210 nan 0.000 0.443 183 L N 7.589 128.878 121.223 0.109 0.000 2.264 183 L HA 0.459 4.799 4.340 0.000 0.000 0.289 183 L C -0.048 176.911 176.870 0.148 0.000 1.044 183 L CA -0.087 54.812 54.840 0.098 0.000 0.807 183 L CB 0.709 42.801 42.059 0.055 0.000 1.192 183 L HN 0.447 nan 8.230 nan 0.000 0.425 184 R N 4.809 125.376 120.500 0.111 0.000 2.221 184 R HA 0.337 4.677 4.340 0.000 0.000 0.327 184 R C -0.350 175.888 176.300 -0.103 0.000 1.033 184 R CA -0.482 55.618 56.100 0.001 0.000 0.887 184 R CB 0.782 31.108 30.300 0.043 0.000 1.057 184 R HN 0.528 nan 8.270 nan 0.000 0.455 185 K N 2.008 122.283 120.400 -0.210 0.000 2.202 185 K HA -0.021 4.299 4.320 0.000 0.000 0.264 185 K C 0.905 177.420 176.600 -0.141 0.000 1.010 185 K CA -0.363 55.836 56.287 -0.146 0.000 0.940 185 K CB 1.101 33.518 32.500 -0.139 0.000 0.983 185 K HN 0.614 nan 8.250 nan 0.000 0.475 186 E N 1.821 121.968 120.200 -0.089 0.000 2.033 186 E HA -0.223 4.127 4.350 0.000 0.000 0.199 186 E C 0.517 177.070 176.600 -0.078 0.000 1.011 186 E CA 1.511 57.869 56.400 -0.069 0.000 0.815 186 E CB 0.270 29.941 29.700 -0.047 0.000 0.755 186 E HN 0.257 nan 8.360 nan 0.000 0.451 187 K N 0.244 120.597 120.400 -0.078 0.000 2.504 187 K HA 0.203 4.523 4.320 0.000 0.000 0.199 187 K C 0.157 176.697 176.600 -0.100 0.000 1.028 187 K CA 0.688 56.931 56.287 -0.073 0.000 1.164 187 K CB 0.335 32.803 32.500 -0.053 0.000 0.877 187 K HN 0.343 nan 8.250 nan 0.000 0.508 188 G N -0.501 108.206 108.800 -0.156 0.000 2.650 188 G HA2 0.305 4.265 3.960 0.000 0.000 0.686 188 G HA3 0.305 4.265 3.960 0.000 0.000 0.686 188 G C -0.051 174.672 174.900 -0.296 0.000 1.205 188 G CA -0.168 44.796 45.100 -0.225 0.000 0.781 188 G HN 0.590 nan 8.290 nan 0.000 0.648 189 G N -0.742 107.770 108.800 -0.481 0.000 2.661 189 G HA2 0.495 4.455 3.960 0.000 0.000 0.685 189 G HA3 0.495 4.455 3.960 0.000 0.000 0.685 189 G C -0.711 173.806 174.900 -0.637 0.000 1.298 189 G CA 0.302 45.163 45.100 -0.399 0.000 0.855 189 G HN 2.035 nan 8.290 nan 0.000 0.560 190 Y N -0.655 119.613 120.300 -0.053 0.000 2.655 190 Y HA 0.710 5.260 4.550 0.000 0.000 0.336 190 Y C 0.137 176.016 175.900 -0.035 0.000 1.154 190 Y CA -0.952 57.127 58.100 -0.036 0.000 1.055 190 Y CB 1.942 40.384 38.460 -0.029 0.000 1.295 190 Y HN 0.604 nan 8.280 nan 0.000 0.465 191 E N 1.722 122.024 120.200 0.170 0.000 2.216 191 E HA 0.512 4.862 4.350 0.000 0.000 0.260 191 E C -1.465 175.183 176.600 0.079 0.000 0.880 191 E CA -0.370 56.083 56.400 0.088 0.000 0.765 191 E CB 1.859 31.590 29.700 0.051 0.000 1.174 191 E HN 0.413 nan 8.360 nan 0.000 0.417 192 I N 2.729 123.332 120.570 0.054 0.000 2.330 192 I HA 0.200 4.370 4.170 0.000 0.000 0.289 192 I C -0.073 176.058 176.117 0.023 0.000 1.001 192 I CA -0.464 60.852 61.300 0.028 0.000 1.193 192 I CB 1.610 39.613 38.000 0.006 0.000 1.345 192 I HN 0.304 nan 8.210 nan 0.000 0.461 193 T N 7.483 122.048 114.554 0.019 0.000 2.749 193 T HA 0.524 4.874 4.350 0.000 0.000 0.295 193 T C 0.039 174.745 174.700 0.010 0.000 0.936 193 T CA -0.112 61.997 62.100 0.015 0.000 1.060 193 T CB 0.433 69.310 68.868 0.015 0.000 0.904 193 T HN 0.282 nan 8.240 nan 0.000 0.500 194 I N 3.065 123.641 120.570 0.011 0.000 2.404 194 I HA 0.431 4.601 4.170 0.000 0.000 0.293 194 I C -0.395 175.726 176.117 0.007 0.000 0.992 194 I CA -1.154 60.150 61.300 0.008 0.000 1.149 194 I CB 1.939 39.944 38.000 0.009 0.000 1.315 194 I HN 0.234 nan 8.210 nan 0.000 0.446 195 V N 4.512 124.430 119.914 0.005 0.000 2.347 195 V HA 0.179 4.299 4.120 0.000 0.000 0.280 195 V C -0.296 175.800 176.094 0.004 0.000 1.021 195 V CA -0.415 61.888 62.300 0.005 0.000 0.847 195 V CB 1.532 33.358 31.823 0.004 0.000 0.990 195 V HN 0.647 nan 8.190 nan 0.000 0.444 196 D N 4.521 124.924 120.400 0.004 0.000 2.500 196 D HA 0.390 5.030 4.640 0.000 0.000 0.219 196 D C 0.998 177.300 176.300 0.003 0.000 1.137 196 D CA 0.079 54.081 54.000 0.004 0.000 0.946 196 D CB 1.598 42.401 40.800 0.004 0.000 1.022 196 D HN 0.542 nan 8.370 nan 0.000 0.518 197 A N 2.658 125.479 122.820 0.002 0.000 1.933 197 A HA -0.148 4.172 4.320 0.000 0.000 0.218 197 A C 2.254 179.839 177.584 0.002 0.000 1.175 197 A CA 1.322 53.360 52.037 0.002 0.000 0.628 197 A CB -0.220 18.781 19.000 0.002 0.000 0.814 197 A HN 0.524 nan 8.150 nan 0.000 0.444 198 S N 0.580 116.281 115.700 0.002 0.000 2.370 198 S HA -0.128 4.342 4.470 0.000 0.000 0.226 198 S C 1.500 176.101 174.600 0.002 0.000 1.033 198 S CA 1.456 59.657 58.200 0.001 0.000 1.011 198 S CB -0.318 62.883 63.200 0.001 0.000 0.852 198 S HN 0.684 nan 8.310 nan 0.000 0.457 199 N N 0.727 119.429 118.700 0.002 0.000 2.236 199 N HA 0.104 4.844 4.740 0.000 0.000 0.196 199 N C -0.679 174.833 175.510 0.002 0.000 1.114 199 N CA 0.133 53.184 53.050 0.002 0.000 0.859 199 N CB 0.188 38.677 38.487 0.002 0.000 0.982 199 N HN 0.442 nan 8.380 nan 0.000 0.493 200 E N 0.698 120.899 120.200 0.002 0.000 2.240 200 E HA -0.241 4.109 4.350 0.000 0.000 0.194 200 E C -0.161 176.441 176.600 0.003 0.000 1.385 200 E CA 0.487 56.889 56.400 0.003 0.000 0.686 200 E CB -0.919 28.783 29.700 0.002 0.000 1.125 200 E HN 0.352 nan 8.360 nan 0.000 0.359 201 R N 1.130 121.632 120.500 0.004 0.000 2.668 201 R HA 0.371 4.711 4.340 0.000 0.000 0.272 201 R C -1.473 174.831 176.300 0.005 0.000 1.019 201 R CA -0.630 55.473 56.100 0.005 0.000 0.894 201 R CB 1.798 32.101 30.300 0.005 0.000 1.228 201 R HN 0.192 nan 8.270 nan 0.000 0.460 202 Q N 3.051 122.855 119.800 0.006 0.000 2.312 202 Q HA 0.563 4.903 4.340 0.000 0.000 0.263 202 Q C -1.432 174.574 176.000 0.009 0.000 0.995 202 Q CA -0.805 55.003 55.803 0.008 0.000 0.853 202 Q CB 2.129 30.871 28.738 0.007 0.000 1.300 202 Q HN 0.498 nan 8.270 nan 0.000 0.448 203 V N 1.949 121.870 119.914 0.011 0.000 2.925 203 V HA 0.664 4.784 4.120 0.000 0.000 0.311 203 V C -1.156 174.948 176.094 0.017 0.000 1.104 203 V CA -0.804 61.505 62.300 0.014 0.000 0.954 203 V CB 1.992 33.825 31.823 0.016 0.000 1.022 203 V HN 0.825 nan 8.190 nan 0.000 0.427 204 I N 3.138 123.720 120.570 0.020 0.000 2.382 204 I HA 0.475 4.645 4.170 0.000 0.000 0.286 204 I C -1.094 175.042 176.117 0.032 0.000 1.002 204 I CA -0.274 61.040 61.300 0.024 0.000 1.135 204 I CB 1.648 39.661 38.000 0.022 0.000 1.288 204 I HN 0.654 nan 8.210 nan 0.000 0.448 205 D N 7.388 127.811 120.400 0.037 0.000 2.232 205 D HA 0.458 5.098 4.640 0.000 0.000 0.242 205 D C -0.079 176.251 176.300 0.050 0.000 1.093 205 D CA -0.064 53.967 54.000 0.051 0.000 0.845 205 D CB 1.879 42.715 40.800 0.059 0.000 1.124 205 D HN 0.282 nan 8.370 nan 0.000 0.467 206 I N 3.154 123.751 120.570 0.046 0.000 2.365 206 I HA 0.223 4.393 4.170 0.000 0.000 0.291 206 I C -0.019 176.074 176.117 -0.039 0.000 1.004 206 I CA -0.607 60.704 61.300 0.018 0.000 1.311 206 I CB 1.107 39.110 38.000 0.006 0.000 1.401 206 I HN 0.083 nan 8.210 nan 0.000 0.491 207 I N 7.938 128.487 120.570 -0.035 0.000 2.378 207 I HA 0.388 4.558 4.170 0.000 0.000 0.291 207 I C -2.216 173.804 176.117 -0.161 0.000 0.992 207 I CA -2.607 58.613 61.300 -0.133 0.000 1.154 207 I CB 1.088 39.139 38.000 0.084 0.000 1.315 207 I HN 0.207 nan 8.210 nan 0.000 0.448 208 P HA 0.187 nan 4.420 nan 0.000 0.272 208 P C -0.280 176.956 177.300 -0.108 0.000 1.230 208 P CA -0.567 62.411 63.100 -0.202 0.000 0.788 208 P CB 0.564 32.124 31.700 -0.233 0.000 0.949 209 R N 0.928 121.376 120.500 -0.087 0.000 2.694 209 R HA 0.352 4.692 4.340 0.000 0.000 0.268 209 R C 0.819 177.103 176.300 -0.026 0.000 1.061 209 R CA 0.564 56.620 56.100 -0.074 0.000 1.133 209 R CB -0.825 29.429 30.300 -0.076 0.000 1.020 209 R HN 0.762 nan 8.270 nan 0.000 0.475 210 G N 1.849 110.646 108.800 -0.004 0.000 2.194 210 G HA2 -0.217 3.743 3.960 0.000 0.000 0.236 210 G HA3 -0.217 3.743 3.960 0.000 0.000 0.236 210 G C -0.060 174.870 174.900 0.050 0.000 0.987 210 G CA 0.136 45.250 45.100 0.023 0.000 0.635 210 G HN 0.438 nan 8.290 nan 0.000 0.520 211 L N 0.933 122.197 121.223 0.069 0.000 2.352 211 L HA 0.647 4.987 4.340 0.000 0.000 0.269 211 L C 0.565 177.505 176.870 0.116 0.000 1.034 211 L CA -0.973 53.919 54.840 0.087 0.000 0.806 211 L CB 1.450 43.559 42.059 0.082 0.000 1.244 211 L HN 0.465 nan 8.230 nan 0.000 0.447 212 E N 2.057 122.307 120.200 0.083 0.000 2.134 212 E HA 0.391 4.741 4.350 0.000 0.000 0.278 212 E C -0.933 175.676 176.600 0.015 0.000 0.959 212 E CA -0.672 55.767 56.400 0.065 0.000 0.783 212 E CB 1.582 31.311 29.700 0.047 0.000 1.095 212 E HN 0.459 nan 8.360 nan 0.000 0.399 213 L N 4.578 125.768 121.223 -0.055 0.000 2.453 213 L HA 0.027 4.367 4.340 0.000 0.000 0.272 213 L C 0.658 177.468 176.870 -0.100 0.000 1.182 213 L CA 0.044 54.777 54.840 -0.177 0.000 0.858 213 L CB 0.584 42.385 42.059 -0.430 0.000 1.120 213 L HN 0.854 nan 8.230 nan 0.000 0.474 214 L N 4.805 125.978 121.223 -0.083 0.000 2.766 214 L HA 0.168 4.508 4.340 0.000 0.000 0.242 214 L C 0.034 176.870 176.870 -0.056 0.000 1.136 214 L CA -0.121 54.689 54.840 -0.050 0.000 0.933 214 L CB 0.597 42.642 42.059 -0.023 0.000 1.241 214 L HN 0.459 nan 8.230 nan 0.000 0.522 215 V N -4.376 115.487 119.914 -0.085 0.000 3.113 215 V HA 0.785 4.905 4.120 0.000 0.000 0.316 215 V C -0.196 175.851 176.094 -0.079 0.000 1.125 215 V CA -0.533 61.727 62.300 -0.068 0.000 1.026 215 V CB 1.889 33.677 31.823 -0.058 0.000 1.080 215 V HN 0.040 nan 8.190 nan 0.000 0.444 216 S N 0.149 115.817 115.700 -0.052 0.000 2.599 216 S HA 0.528 4.998 4.470 0.000 0.000 0.287 216 S C -0.720 173.862 174.600 -0.030 0.000 1.105 216 S CA -0.908 57.266 58.200 -0.044 0.000 0.899 216 S CB 1.536 64.719 63.200 -0.028 0.000 1.100 216 S HN 0.880 nan 8.310 nan 0.000 0.482 217 E N 0.305 120.492 120.200 -0.022 0.000 2.437 217 E HA 0.318 4.668 4.350 0.000 0.000 0.263 217 E C 1.133 177.727 176.600 -0.009 0.000 1.030 217 E CA 0.864 57.257 56.400 -0.012 0.000 0.934 217 E CB 0.111 29.808 29.700 -0.004 0.000 0.943 217 E HN 1.040 nan 8.360 nan 0.000 0.444 218 G N 2.299 111.096 108.800 -0.006 0.000 2.212 218 G HA2 -0.369 3.591 3.960 0.000 0.000 0.266 218 G HA3 -0.369 3.591 3.960 0.000 0.000 0.266 218 G C 0.236 175.132 174.900 -0.006 0.000 0.978 218 G CA 0.634 45.731 45.100 -0.005 0.000 0.632 218 G HN 0.612 nan 8.290 nan 0.000 0.537 219 E N 0.935 121.129 120.200 -0.010 0.000 2.331 219 E HA 0.562 4.912 4.350 0.000 0.000 0.272 219 E C 0.018 176.614 176.600 -0.008 0.000 1.036 219 E CA -0.221 56.173 56.400 -0.010 0.000 0.864 219 E CB 0.513 30.204 29.700 -0.015 0.000 1.035 219 E HN 0.120 nan 8.360 nan 0.000 0.408 220 S N 3.887 119.584 115.700 -0.006 0.000 2.537 220 S HA 0.449 4.919 4.470 0.000 0.000 0.275 220 S C -0.089 174.508 174.600 -0.004 0.000 1.272 220 S CA -0.639 57.558 58.200 -0.004 0.000 1.050 220 S CB 0.306 63.504 63.200 -0.003 0.000 0.961 220 S HN 0.484 nan 8.310 nan 0.000 0.496 221 I N -0.265 120.303 120.570 -0.003 0.000 3.095 221 I HA 0.666 4.836 4.170 0.000 0.000 0.310 221 I C -1.153 174.964 176.117 -0.001 0.000 1.196 221 I CA -1.327 59.972 61.300 -0.003 0.000 0.985 221 I CB 2.002 40.000 38.000 -0.003 0.000 1.250 221 I HN 0.309 nan 8.210 nan 0.000 0.446 222 K N 2.149 122.548 120.400 -0.001 0.000 2.123 222 K HA 0.531 4.851 4.320 0.000 0.000 0.248 222 K C -0.802 175.799 176.600 0.001 0.000 0.969 222 K CA -0.927 55.360 56.287 -0.000 0.000 0.882 222 K CB 1.876 34.375 32.500 -0.001 0.000 1.080 222 K HN 0.507 nan 8.250 nan 0.000 0.441 223 L N 2.335 123.558 121.223 0.001 0.000 2.525 223 L HA -0.061 4.279 4.340 0.000 0.000 0.278 223 L C 0.429 177.299 176.870 -0.001 0.000 1.218 223 L CA 1.361 56.202 54.840 0.001 0.000 0.878 223 L CB -0.288 41.772 42.059 0.001 0.000 1.127 223 L HN 0.791 nan 8.230 nan 0.000 0.492 224 D N 0.623 121.023 120.400 -0.000 0.000 2.792 224 D HA -0.243 4.397 4.640 0.000 0.000 0.192 224 D C 0.356 176.654 176.300 -0.004 0.000 1.007 224 D CA 1.448 55.445 54.000 -0.005 0.000 1.020 224 D CB -0.277 40.517 40.800 -0.009 0.000 1.089 224 D HN 0.873 nan 8.370 nan 0.000 0.438 225 Q N 1.495 121.295 119.800 0.000 0.000 2.395 225 Q HA 0.195 4.535 4.340 0.000 0.000 0.271 225 Q C -2.417 173.586 176.000 0.005 0.000 1.026 225 Q CA -0.761 55.042 55.803 0.001 0.000 0.900 225 Q CB 1.039 29.777 28.738 0.000 0.000 1.266 225 Q HN 0.017 nan 8.270 nan 0.000 0.430 226 P HA -0.011 nan 4.420 nan 0.000 0.271 226 P C -0.350 176.961 177.300 0.018 0.000 1.220 226 P CA 0.449 63.558 63.100 0.015 0.000 0.768 226 P CB 0.656 32.362 31.700 0.011 0.000 0.848 227 L N 1.501 122.746 121.223 0.037 0.000 2.513 227 L HA 0.120 4.460 4.340 0.000 0.000 0.222 227 L C 1.368 178.243 176.870 0.008 0.000 1.096 227 L CA 0.660 55.511 54.840 0.018 0.000 0.857 227 L CB -0.188 41.890 42.059 0.033 0.000 1.026 227 L HN 0.469 nan 8.230 nan 0.000 0.469 228 T N -3.517 111.066 114.554 0.047 0.000 2.901 228 T HA 0.497 4.847 4.350 0.000 0.000 0.293 228 T C -0.020 174.708 174.700 0.047 0.000 1.084 228 T CA -0.611 61.517 62.100 0.048 0.000 1.008 228 T CB 1.986 70.918 68.868 0.105 0.000 1.170 228 T HN 0.044 nan 8.240 nan 0.000 0.509 229 S N 1.452 117.177 115.700 0.041 0.000 2.624 229 S HA 0.355 4.825 4.470 0.000 0.000 0.263 229 S C 0.156 174.787 174.600 0.051 0.000 1.287 229 S CA -0.868 57.354 58.200 0.037 0.000 0.990 229 S CB 0.137 63.355 63.200 0.031 0.000 0.950 229 S HN 0.834 nan 8.310 nan 0.000 0.561 230 N N 2.167 120.891 118.700 0.039 0.000 2.411 230 N HA 0.256 4.996 4.740 0.000 0.000 0.259 230 N C -1.312 174.224 175.510 0.044 0.000 1.103 230 N CA -2.117 50.958 53.050 0.040 0.000 0.954 230 N CB 0.884 39.385 38.487 0.023 0.000 1.085 230 N HN 0.467 nan 8.380 nan 0.000 0.485 231 P HA -0.057 nan 4.420 nan 0.000 0.233 231 P C -0.054 177.269 177.300 0.039 0.000 1.167 231 P CA 0.201 63.332 63.100 0.052 0.000 0.770 231 P CB 0.182 31.922 31.700 0.067 0.000 0.837 232 N N 1.405 120.124 118.700 0.031 0.000 2.434 232 N HA 0.015 4.755 4.740 0.000 0.000 0.268 232 N C 0.993 176.517 175.510 0.024 0.000 1.256 232 N CA 0.193 53.256 53.050 0.022 0.000 0.914 232 N CB 0.536 39.032 38.487 0.014 0.000 1.088 232 N HN -0.122 nan 8.380 nan 0.000 0.478 233 V N 1.373 121.299 119.914 0.020 0.000 3.643 233 V HA 0.504 4.624 4.120 0.000 0.000 0.280 233 V C 1.143 177.243 176.094 0.010 0.000 1.351 233 V CA 0.486 62.801 62.300 0.025 0.000 1.073 233 V CB -0.212 31.631 31.823 0.034 0.000 0.863 233 V HN 0.447 nan 8.190 nan 0.000 0.436 234 G N 0.035 108.831 108.800 -0.007 0.000 2.574 234 G HA2 0.690 4.650 3.960 0.000 0.000 0.248 234 G HA3 0.690 4.650 3.960 0.000 0.000 0.248 234 G C 0.067 174.978 174.900 0.019 0.000 1.422 234 G CA -0.274 44.807 45.100 -0.031 0.000 1.051 234 G HN 1.369 nan 8.290 nan 0.000 0.560 235 G N -2.431 106.391 108.800 0.036 0.000 2.361 235 G HA2 0.464 4.424 3.960 0.000 0.000 0.299 235 G HA3 0.464 4.424 3.960 0.000 0.000 0.299 235 G C -1.944 173.029 174.900 0.122 0.000 1.544 235 G CA -0.712 44.440 45.100 0.086 0.000 0.860 235 G HN 0.838 nan 8.290 nan 0.000 0.610 236 F N 0.974 120.923 119.950 -0.002 0.000 2.480 236 F HA 0.855 5.382 4.527 0.000 0.000 0.329 236 F C 0.374 176.171 175.800 -0.005 0.000 1.091 236 F CA 0.235 58.220 58.000 -0.024 0.000 0.972 236 F CB 2.193 41.184 39.000 -0.015 0.000 1.150 236 F HN 0.875 nan 8.300 nan 0.000 0.467 237 G N 3.809 112.029 108.800 -0.968 0.000 2.690 237 G HA2 0.575 4.535 3.960 0.000 0.000 0.291 237 G HA3 0.575 4.535 3.960 0.000 0.000 0.291 237 G C -2.154 172.212 174.900 -0.890 0.000 1.403 237 G CA -0.818 43.878 45.100 -0.674 0.000 0.864 237 G HN 0.650 nan 8.290 nan 0.000 0.480 238 Q N -1.242 118.292 119.800 -0.443 0.000 2.451 238 Q HA 0.711 5.051 4.340 0.000 0.000 0.281 238 Q C -0.455 175.472 176.000 -0.122 0.000 1.099 238 Q CA -1.039 54.603 55.803 -0.269 0.000 0.806 238 Q CB 2.966 31.634 28.738 -0.118 0.000 1.419 238 Q HN 0.880 nan 8.270 nan 0.000 0.427 239 G N 0.615 109.382 108.800 -0.056 0.000 2.695 239 G HA2 0.661 4.621 3.960 0.000 0.000 0.290 239 G HA3 0.661 4.621 3.960 0.000 0.000 0.290 239 G C -1.927 172.992 174.900 0.032 0.000 1.410 239 G CA -0.516 44.573 45.100 -0.018 0.000 0.844 239 G HN 0.681 nan 8.290 nan 0.000 0.478 240 D N -1.420 118.992 120.400 0.020 0.000 2.596 240 D HA 0.823 5.463 4.640 0.000 0.000 0.262 240 D C -0.233 176.023 176.300 -0.073 0.000 1.210 240 D CA -0.311 53.681 54.000 -0.012 0.000 0.873 240 D CB 1.676 42.533 40.800 0.094 0.000 1.408 240 D HN 1.052 nan 8.370 nan 0.000 0.441 241 A N -0.378 122.350 122.820 -0.154 0.000 2.588 241 A HA 0.777 5.097 4.320 0.000 0.000 0.290 241 A C -1.584 175.897 177.584 -0.171 0.000 1.136 241 A CA -0.816 51.146 52.037 -0.125 0.000 0.681 241 A CB 1.715 20.657 19.000 -0.098 0.000 1.282 241 A HN 0.717 nan 8.150 nan 0.000 0.421 242 E N -0.168 119.959 120.200 -0.122 0.000 2.292 242 E HA 0.676 5.026 4.350 0.000 0.000 0.272 242 E C -1.946 174.599 176.600 -0.092 0.000 0.881 242 E CA -0.422 55.909 56.400 -0.115 0.000 0.754 242 E CB 1.860 31.510 29.700 -0.084 0.000 1.201 242 E HN 0.687 nan 8.360 nan 0.000 0.425 243 I N 3.988 124.509 120.570 -0.081 0.000 2.647 243 I HA 0.395 4.565 4.170 0.000 0.000 0.295 243 I C -1.316 174.814 176.117 0.020 0.000 1.078 243 I CA -1.048 60.205 61.300 -0.078 0.000 1.048 243 I CB 1.851 39.736 38.000 -0.192 0.000 1.239 243 I HN 0.365 nan 8.210 nan 0.000 0.421 244 V N 7.389 127.312 119.914 0.015 0.000 2.406 244 V HA 0.186 4.306 4.120 0.000 0.000 0.272 244 V C -0.054 176.124 176.094 0.139 0.000 1.043 244 V CA -0.539 61.809 62.300 0.080 0.000 0.915 244 V CB 1.249 33.093 31.823 0.036 0.000 0.988 244 V HN 0.458 nan 8.190 nan 0.000 0.466 245 L N 5.684 127.082 121.223 0.292 0.000 2.312 245 L HA 0.336 4.677 4.340 0.000 0.000 0.287 245 L C 0.262 177.342 176.870 0.349 0.000 1.091 245 L CA 0.515 55.544 54.840 0.316 0.000 0.846 245 L CB 0.706 43.013 42.059 0.414 0.000 1.219 245 L HN 0.793 nan 8.230 nan 0.000 0.439 246 Q N 2.978 122.891 119.800 0.188 0.000 2.304 246 Q HA 0.084 4.424 4.340 0.000 0.000 0.260 246 Q C -0.456 175.457 176.000 -0.146 0.000 0.965 246 Q CA -0.423 55.412 55.803 0.053 0.000 0.898 246 Q CB 0.807 29.540 28.738 -0.009 0.000 1.196 246 Q HN 0.613 nan 8.270 nan 0.000 0.402 247 D N 4.943 125.026 120.400 -0.529 0.000 2.401 247 D HA 0.049 4.690 4.640 0.000 0.000 0.254 247 D C -1.839 174.177 176.300 -0.473 0.000 1.192 247 D CA -1.938 51.390 54.000 -1.120 0.000 0.885 247 D CB 1.444 41.641 40.800 -1.005 0.000 1.147 247 D HN 0.408 nan 8.370 nan 0.000 0.478 248 P HA -0.097 nan 4.420 nan 0.000 0.219 248 P C 1.541 178.759 177.300 -0.137 0.000 1.146 248 P CA 0.858 63.868 63.100 -0.150 0.000 0.808 248 P CB 0.221 31.878 31.700 -0.072 0.000 0.779 249 L N -2.214 118.905 121.223 -0.174 0.000 2.109 249 L HA -0.016 4.324 4.340 0.000 0.000 0.207 249 L C 0.917 177.716 176.870 -0.117 0.000 1.086 249 L CA 0.801 55.569 54.840 -0.120 0.000 0.760 249 L CB -0.632 41.360 42.059 -0.112 0.000 0.910 249 L HN 0.018 nan 8.230 nan 0.000 0.437 250 R N 0.000 120.400 120.500 -0.166 0.000 2.786 250 R HA 0.000 4.340 4.340 0.000 0.000 0.208 250 R CA 0.000 56.021 56.100 -0.132 0.000 0.921 250 R CB 0.000 30.248 30.300 -0.086 0.000 0.687 250 R HN 0.000 nan 8.270 nan 0.000 0.535