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 1an9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 R N 3.550 124.070 120.500 0.034 0.000 2.275 2 R HA 0.707 5.047 4.340 0.001 0.000 0.326 2 R C -1.481 174.829 176.300 0.016 0.000 0.973 2 R CA -0.683 55.427 56.100 0.018 0.000 0.854 2 R CB 1.475 31.775 30.300 -0.001 0.000 1.156 2 R HN 0.580 nan 8.270 nan 0.000 0.487 3 V N 3.494 123.410 119.914 0.005 0.000 2.459 3 V HA 0.406 4.526 4.120 0.001 0.000 0.295 3 V C 0.075 176.106 176.094 -0.105 0.000 1.029 3 V CA -0.850 61.433 62.300 -0.028 0.000 0.874 3 V CB 2.168 33.949 31.823 -0.071 0.000 0.985 3 V HN 0.348 nan 8.190 nan 0.000 0.438 4 V N 5.403 125.227 119.914 -0.150 0.000 2.376 4 V HA 0.362 4.482 4.120 0.001 0.000 0.287 4 V C -0.153 175.816 176.094 -0.208 0.000 1.015 4 V CA -0.558 61.575 62.300 -0.278 0.000 0.834 4 V CB 1.917 33.469 31.823 -0.452 0.000 1.001 4 V HN 0.643 nan 8.190 nan 0.000 0.428 5 V N 6.655 126.467 119.914 -0.170 0.000 2.498 5 V HA 0.409 4.529 4.120 0.001 0.000 0.279 5 V C 0.126 176.201 176.094 -0.032 0.000 1.048 5 V CA -0.202 62.051 62.300 -0.079 0.000 0.967 5 V CB 1.517 33.304 31.823 -0.060 0.000 0.988 5 V HN 0.664 nan 8.190 nan 0.000 0.473 6 I N 4.857 125.450 120.570 0.037 0.000 2.337 6 I HA 0.714 4.884 4.170 0.001 0.000 0.285 6 I C 0.582 176.759 176.117 0.101 0.000 1.041 6 I CA 0.011 61.373 61.300 0.102 0.000 1.199 6 I CB 1.067 39.156 38.000 0.149 0.000 1.370 6 I HN 0.852 nan 8.210 nan 0.000 0.470 7 G N 4.133 112.971 108.800 0.064 0.000 2.462 7 G HA2 0.278 4.238 3.960 0.001 0.000 0.424 7 G HA3 0.278 4.238 3.960 0.001 0.000 0.424 7 G C -0.620 174.276 174.900 -0.005 0.000 1.573 7 G CA -0.250 44.871 45.100 0.034 0.000 0.913 7 G HN 0.683 nan 8.290 nan 0.000 0.672 8 A N 0.891 123.650 122.820 -0.102 0.000 2.637 8 A HA 0.791 5.111 4.320 0.001 0.000 0.293 8 A C 1.206 178.786 177.584 -0.005 0.000 1.216 8 A CA 1.069 53.057 52.037 -0.083 0.000 0.956 8 A CB -0.070 18.674 19.000 -0.425 0.000 1.174 8 A HN 1.965 nan 8.150 nan 0.000 0.525 9 G N -1.428 107.394 108.800 0.035 0.000 2.531 9 G HA2 0.373 4.334 3.960 0.001 0.000 0.281 9 G HA3 0.373 4.334 3.960 0.001 0.000 0.281 9 G C 1.104 176.032 174.900 0.047 0.000 1.382 9 G CA 0.383 45.517 45.100 0.056 0.000 1.045 9 G HN 0.382 nan 8.290 nan 0.000 0.533 10 V N -0.059 119.877 119.914 0.038 0.000 2.332 10 V HA -0.154 3.966 4.120 0.001 0.000 0.248 10 V C 2.690 178.809 176.094 0.042 0.000 1.055 10 V CA 1.626 63.942 62.300 0.026 0.000 1.038 10 V CB -0.526 31.305 31.823 0.012 0.000 0.651 10 V HN 0.514 nan 8.190 nan 0.000 0.450 11 I N 0.865 121.454 120.570 0.032 0.000 2.179 11 I HA -0.115 4.055 4.170 0.001 0.000 0.242 11 I C 2.705 178.854 176.117 0.053 0.000 1.088 11 I CA 1.846 63.158 61.300 0.020 0.000 1.357 11 I CB -2.186 35.816 38.000 0.003 0.000 1.051 11 I HN 0.414 nan 8.210 nan 0.000 0.409 12 G N 1.302 110.143 108.800 0.069 0.000 2.433 12 G HA2 -0.174 3.786 3.960 0.001 0.000 0.216 12 G HA3 -0.174 3.786 3.960 0.001 0.000 0.216 12 G C 1.799 176.731 174.900 0.054 0.000 1.186 12 G CA 0.457 45.594 45.100 0.063 0.000 0.779 12 G HN 0.318 nan 8.290 nan 0.000 0.543 13 L N 0.754 122.021 121.223 0.073 0.000 2.093 13 L HA -0.061 4.279 4.340 0.001 0.000 0.208 13 L C 3.185 180.101 176.870 0.078 0.000 1.085 13 L CA 1.151 56.041 54.840 0.084 0.000 0.755 13 L CB -0.502 41.610 42.059 0.087 0.000 0.904 13 L HN 0.186 nan 8.230 nan 0.000 0.435 14 S N -0.508 115.257 115.700 0.108 0.000 2.368 14 S HA -0.165 4.305 4.470 0.001 0.000 0.225 14 S C 2.038 176.673 174.600 0.059 0.000 1.030 14 S CA 1.863 60.192 58.200 0.215 0.000 0.999 14 S CB -0.337 63.108 63.200 0.409 0.000 0.844 14 S HN 0.437 nan 8.310 nan 0.000 0.459 15 T N 2.489 117.039 114.554 -0.007 0.000 2.746 15 T HA -0.057 4.293 4.350 0.001 0.000 0.267 15 T C 2.151 176.799 174.700 -0.087 0.000 1.039 15 T CA 1.244 63.290 62.100 -0.089 0.000 1.142 15 T CB -0.543 68.282 68.868 -0.070 0.000 0.866 15 T HN 0.464 nan 8.240 nan 0.000 0.444 16 A N 1.292 124.086 122.820 -0.043 0.000 1.858 16 A HA -0.032 4.288 4.320 0.001 0.000 0.216 16 A C 2.271 179.849 177.584 -0.010 0.000 1.190 16 A CA 1.465 53.471 52.037 -0.051 0.000 0.617 16 A CB -0.989 17.983 19.000 -0.046 0.000 0.827 16 A HN 0.396 nan 8.150 nan 0.000 0.443 17 L N -0.387 120.857 121.223 0.035 0.000 1.989 17 L HA -0.217 4.123 4.340 0.001 0.000 0.211 17 L C 2.646 179.574 176.870 0.097 0.000 1.071 17 L CA 2.384 57.276 54.840 0.087 0.000 0.749 17 L CB -0.847 41.311 42.059 0.166 0.000 0.890 17 L HN 0.541 nan 8.230 nan 0.000 0.431 18 C N -0.467 118.842 119.300 0.014 0.000 2.403 18 C HA -0.202 4.258 4.460 0.001 0.000 0.279 18 C C 2.697 177.637 174.990 -0.083 0.000 1.269 18 C CA 1.185 60.126 59.018 -0.129 0.000 1.774 18 C CB -1.016 26.430 27.740 -0.490 0.000 1.993 18 C HN 0.598 nan 8.230 nan 0.000 0.496 19 I N -1.053 119.475 120.570 -0.070 0.000 2.277 19 I HA -0.135 4.036 4.170 0.001 0.000 0.243 19 I C 2.727 178.878 176.117 0.056 0.000 1.094 19 I CA 1.484 62.751 61.300 -0.055 0.000 1.393 19 I CB -0.901 36.940 38.000 -0.266 0.000 1.078 19 I HN 0.475 nan 8.210 nan 0.000 0.417 20 H N 1.756 120.815 119.070 -0.017 0.000 2.319 20 H HA -0.182 4.375 4.556 0.001 0.000 0.299 20 H C 2.004 177.408 175.328 0.127 0.000 1.092 20 H CA 2.017 58.093 56.048 0.047 0.000 1.302 20 H CB 0.125 29.879 29.762 -0.013 0.000 1.373 20 H HN 0.405 nan 8.280 nan 0.000 0.497 21 E N 0.013 120.364 120.200 0.251 0.000 2.038 21 E HA -0.212 4.138 4.350 0.001 0.000 0.195 21 E C 2.537 179.266 176.600 0.215 0.000 1.000 21 E CA 0.863 57.407 56.400 0.240 0.000 0.803 21 E CB -0.081 29.728 29.700 0.182 0.000 0.750 21 E HN 0.156 nan 8.360 nan 0.000 0.448 22 R N -0.086 120.411 120.500 -0.005 0.000 2.105 22 R HA -0.141 4.199 4.340 0.001 0.000 0.239 22 R C 1.054 177.018 176.300 -0.560 0.000 1.135 22 R CA 1.581 57.479 56.100 -0.337 0.000 0.967 22 R CB -0.098 29.884 30.300 -0.531 0.000 0.861 22 R HN 0.295 nan 8.270 nan 0.000 0.442 23 Y N -2.125 118.211 120.300 0.060 0.000 2.563 23 Y HA 0.145 4.695 4.550 0.001 0.000 0.250 23 Y C 1.367 177.220 175.900 -0.078 0.000 1.126 23 Y CA 0.060 58.170 58.100 0.018 0.000 1.231 23 Y CB -0.194 38.350 38.460 0.140 0.000 1.288 23 Y HN 0.317 nan 8.280 nan 0.000 0.537 24 H N -1.226 117.805 119.070 -0.064 0.000 2.426 24 H HA -0.143 4.414 4.556 0.001 0.000 0.298 24 H C 1.758 177.046 175.328 -0.066 0.000 1.107 24 H CA 1.763 57.687 56.048 -0.206 0.000 1.298 24 H CB -0.425 29.046 29.762 -0.485 0.000 1.377 24 H HN 0.136 nan 8.280 nan 0.000 0.519 25 S N 0.382 115.615 115.700 -0.778 0.000 2.501 25 S HA -0.014 4.457 4.470 0.001 0.000 0.220 25 S C 1.977 176.470 174.600 -0.179 0.000 0.997 25 S CA 0.367 58.275 58.200 -0.486 0.000 0.919 25 S CB 0.008 62.882 63.200 -0.543 0.000 0.778 25 S HN 0.498 nan 8.310 nan 0.000 0.523 26 V N -2.036 117.822 119.914 -0.094 0.000 3.263 26 V HA 0.411 4.531 4.120 0.001 0.000 0.248 26 V C 0.466 176.566 176.094 0.010 0.000 1.145 26 V CA -0.136 62.158 62.300 -0.009 0.000 1.107 26 V CB -0.518 31.342 31.823 0.061 0.000 0.797 26 V HN 0.276 nan 8.190 nan 0.000 0.467 27 L N 2.387 123.625 121.223 0.026 0.000 2.282 27 L HA 0.459 4.799 4.340 0.001 0.000 0.288 27 L C 0.984 177.861 176.870 0.012 0.000 1.033 27 L CA -0.057 54.798 54.840 0.025 0.000 0.807 27 L CB 1.581 43.677 42.059 0.062 0.000 1.209 27 L HN 0.437 nan 8.230 nan 0.000 0.423 28 Q N 6.244 126.049 119.800 0.008 0.000 1.062 28 Q HA -0.002 4.338 4.340 0.001 0.000 0.761 28 Q C -1.731 174.282 176.000 0.022 0.000 0.915 28 Q CA 0.678 56.488 55.803 0.011 0.000 0.882 28 Q CB -2.124 26.618 28.738 0.007 0.000 0.924 28 Q HN 0.469 nan 8.270 nan 0.000 0.274 29 P HA 0.169 nan 4.420 nan 0.000 0.287 29 P C -1.147 176.176 177.300 0.038 0.000 1.307 29 P CA -0.215 62.906 63.100 0.035 0.000 0.777 29 P CB 0.730 32.450 31.700 0.033 0.000 0.883 30 L N 4.573 125.820 121.223 0.040 0.000 2.475 30 L HA 0.295 4.635 4.340 0.001 0.000 0.253 30 L C -0.348 176.557 176.870 0.057 0.000 1.137 30 L CA -0.267 54.599 54.840 0.043 0.000 1.058 30 L CB -0.483 41.575 42.059 -0.002 0.000 1.382 30 L HN 0.183 nan 8.230 nan 0.000 0.416 31 D N 3.058 123.491 120.400 0.055 0.000 2.346 31 D HA 0.164 4.805 4.640 0.001 0.000 0.260 31 D C -0.411 175.912 176.300 0.039 0.000 1.252 31 D CA 0.361 54.396 54.000 0.057 0.000 0.895 31 D CB 1.400 42.229 40.800 0.048 0.000 1.097 31 D HN 0.142 nan 8.370 nan 0.000 0.489 32 V N 3.689 123.630 119.914 0.045 0.000 2.444 32 V HA 0.341 4.461 4.120 0.001 0.000 0.294 32 V C 0.218 176.298 176.094 -0.023 0.000 1.022 32 V CA -0.741 61.555 62.300 -0.006 0.000 0.850 32 V CB 1.847 33.676 31.823 0.010 0.000 0.992 32 V HN 0.283 nan 8.190 nan 0.000 0.426 33 K N 3.008 123.380 120.400 -0.046 0.000 2.375 33 K HA 0.823 5.144 4.320 0.001 0.000 0.249 33 K C -1.454 175.115 176.600 -0.052 0.000 0.942 33 K CA -0.752 55.561 56.287 0.043 0.000 0.806 33 K CB 2.808 35.400 32.500 0.153 0.000 1.227 33 K HN 0.425 nan 8.250 nan 0.000 0.430 34 V N 3.203 123.154 119.914 0.061 0.000 2.448 34 V HA 0.366 4.487 4.120 0.001 0.000 0.295 34 V C -1.257 175.182 176.094 0.576 0.000 1.025 34 V CA -0.858 61.508 62.300 0.111 0.000 0.859 34 V CB 0.813 32.584 31.823 -0.087 0.000 0.988 34 V HN 0.573 nan 8.190 nan 0.000 0.431 35 Y N 2.681 123.089 120.300 0.180 0.000 2.352 35 Y HA 0.862 5.412 4.550 0.001 0.000 0.339 35 Y C 0.315 176.259 175.900 0.074 0.000 0.992 35 Y CA -1.481 56.740 58.100 0.203 0.000 1.100 35 Y CB 2.002 40.535 38.460 0.122 0.000 1.192 35 Y HN 0.785 nan 8.280 nan 0.000 0.458 36 A N 1.902 124.828 122.820 0.176 0.000 2.577 36 A HA 0.475 4.796 4.320 0.001 0.000 0.297 36 A C -0.431 177.109 177.584 -0.073 0.000 1.060 36 A CA -0.739 51.202 52.037 -0.161 0.000 0.697 36 A CB 0.814 19.375 19.000 -0.732 0.000 1.281 36 A HN 0.627 nan 8.150 nan 0.000 0.402 37 D N 0.508 120.839 120.400 -0.116 0.000 2.346 37 D HA 0.088 4.728 4.640 0.001 0.000 0.206 37 D C 0.356 176.628 176.300 -0.045 0.000 1.001 37 D CA 0.601 54.567 54.000 -0.058 0.000 0.871 37 D CB 0.272 40.992 40.800 -0.134 0.000 0.943 37 D HN 0.331 nan 8.370 nan 0.000 0.518 38 R N 0.110 120.524 120.500 -0.144 0.000 2.561 38 R HA 0.502 4.843 4.340 0.001 0.000 0.297 38 R C -1.192 175.043 176.300 -0.108 0.000 0.969 38 R CA -0.582 55.505 56.100 -0.022 0.000 0.879 38 R CB 1.290 31.549 30.300 -0.069 0.000 1.178 38 R HN 0.019 nan 8.270 nan 0.000 0.445 39 F N -0.391 119.663 119.950 0.173 0.000 2.618 39 F HA 0.290 4.817 4.527 0.001 0.000 0.332 39 F C 1.650 177.492 175.800 0.070 0.000 1.061 39 F CA -0.244 57.825 58.000 0.115 0.000 0.974 39 F CB 1.298 40.344 39.000 0.077 0.000 1.310 39 F HN 0.561 nan 8.300 nan 0.000 0.491 40 T N 1.444 116.117 114.554 0.199 0.000 1.662 40 T HA -0.273 4.077 4.350 0.001 0.000 0.104 40 T C -1.193 173.436 174.700 -0.118 0.000 1.897 40 T CA 2.220 64.332 62.100 0.020 0.000 0.820 40 T CB -2.209 66.645 68.868 -0.023 0.000 0.791 40 T HN 0.582 nan 8.240 nan 0.000 0.391 41 P HA -0.115 nan 4.420 nan 0.000 0.221 41 P C 0.917 177.854 177.300 -0.606 0.000 1.141 41 P CA 1.603 64.372 63.100 -0.552 0.000 0.794 41 P CB -0.413 30.828 31.700 -0.765 0.000 0.764 42 F N -0.112 119.856 119.950 0.030 0.000 2.695 42 F HA 0.140 4.667 4.527 0.001 0.000 0.303 42 F C 1.664 177.495 175.800 0.051 0.000 1.091 42 F CA -0.121 57.903 58.000 0.040 0.000 1.300 42 F CB -1.035 37.992 39.000 0.045 0.000 1.071 42 F HN -0.132 nan 8.300 nan 0.000 0.578 43 T N -3.687 110.952 114.554 0.141 0.000 2.902 43 T HA 0.179 4.529 4.350 0.001 0.000 0.280 43 T C 1.398 176.186 174.700 0.146 0.000 0.992 43 T CA -0.278 61.918 62.100 0.160 0.000 1.015 43 T CB 1.438 70.367 68.868 0.103 0.000 1.044 43 T HN 0.003 nan 8.240 nan 0.000 0.520 44 T N 1.349 116.032 114.554 0.213 0.000 2.759 44 T HA -0.115 4.236 4.350 0.001 0.000 0.269 44 T C 2.115 176.827 174.700 0.019 0.000 1.042 44 T CA 1.944 64.111 62.100 0.113 0.000 1.140 44 T CB -0.911 68.020 68.868 0.105 0.000 0.864 44 T HN 0.830 nan 8.240 nan 0.000 0.455 45 T N 2.225 116.797 114.554 0.029 0.000 2.737 45 T HA -0.152 4.199 4.350 0.001 0.000 0.269 45 T C 1.486 176.156 174.700 -0.050 0.000 1.040 45 T CA 1.642 63.736 62.100 -0.010 0.000 1.142 45 T CB -0.560 68.316 68.868 0.014 0.000 0.861 45 T HN 0.486 nan 8.240 nan 0.000 0.456 46 D N 0.453 120.813 120.400 -0.067 0.000 2.310 46 D HA -0.003 4.637 4.640 0.001 0.000 0.212 46 D C 1.705 177.883 176.300 -0.203 0.000 0.965 46 D CA 0.294 54.210 54.000 -0.139 0.000 0.879 46 D CB -0.118 40.573 40.800 -0.182 0.000 0.921 46 D HN 0.259 nan 8.370 nan 0.000 0.510 47 V N 0.329 120.150 119.914 -0.156 0.000 3.608 47 V HA 0.193 4.313 4.120 0.001 0.000 0.269 47 V C 1.081 177.111 176.094 -0.106 0.000 1.245 47 V CA 0.060 62.269 62.300 -0.152 0.000 1.138 47 V CB -0.548 31.223 31.823 -0.087 0.000 0.841 47 V HN 0.179 nan 8.190 nan 0.000 0.451 48 A N 0.449 123.203 122.820 -0.110 0.000 2.511 48 A HA 0.513 4.833 4.320 0.001 0.000 0.242 48 A C 1.739 179.253 177.584 -0.116 0.000 1.069 48 A CA 0.550 52.514 52.037 -0.122 0.000 0.763 48 A CB 0.371 19.298 19.000 -0.122 0.000 1.001 48 A HN 0.516 nan 8.150 nan 0.000 0.498 49 A N 2.055 124.790 122.820 -0.142 0.000 2.024 49 A HA 0.298 4.619 4.320 0.001 0.000 0.220 49 A C 1.924 179.425 177.584 -0.139 0.000 1.164 49 A CA 1.753 53.715 52.037 -0.126 0.000 0.643 49 A CB -0.971 17.878 19.000 -0.252 0.000 0.806 49 A HN 2.773 nan 8.150 nan 0.000 0.451 50 G N -2.332 106.372 108.800 -0.161 0.000 2.171 50 G HA2 -0.088 3.872 3.960 0.001 0.000 0.238 50 G HA3 -0.088 3.872 3.960 0.001 0.000 0.238 50 G C -0.227 174.582 174.900 -0.152 0.000 1.039 50 G CA 0.339 45.356 45.100 -0.139 0.000 0.759 50 G HN 1.009 nan 8.290 nan 0.000 0.501 51 L N -1.166 119.934 121.223 -0.205 0.000 2.333 51 L HA 0.886 5.226 4.340 0.001 0.000 0.269 51 L C -0.345 176.429 176.870 -0.160 0.000 1.010 51 L CA -1.627 53.082 54.840 -0.218 0.000 0.818 51 L CB 1.251 43.072 42.059 -0.397 0.000 1.306 51 L HN 0.214 nan 8.230 nan 0.000 0.430 52 W N 5.494 126.658 121.300 -0.226 0.000 2.308 52 W HA 0.572 5.233 4.660 0.001 0.000 0.311 52 W C -0.731 175.595 176.519 -0.321 0.000 1.088 52 W CA 0.008 57.252 57.345 -0.168 0.000 1.309 52 W CB 0.396 29.859 29.460 0.005 0.000 1.229 52 W HN 0.582 nan 8.180 nan 0.000 0.427 53 Q N 7.467 126.785 119.800 -0.802 0.000 2.548 53 Q HA 0.222 4.563 4.340 0.001 0.000 0.232 53 Q C -2.703 172.736 176.000 -0.936 0.000 0.838 53 Q CA -1.372 53.849 55.803 -0.971 0.000 1.032 53 Q CB 1.831 30.222 28.738 -0.578 0.000 1.548 53 Q HN 0.169 nan 8.270 nan 0.000 0.479 54 P HA 0.152 nan 4.420 nan 0.000 0.277 54 P C -0.927 176.277 177.300 -0.161 0.000 1.276 54 P CA -0.300 62.370 63.100 -0.717 0.000 0.788 54 P CB 0.378 31.647 31.700 -0.719 0.000 1.114 55 Y N -0.465 119.893 120.300 0.097 0.000 2.459 55 Y HA 0.015 4.565 4.550 0.001 0.000 0.349 55 Y C 2.152 178.328 175.900 0.460 0.000 1.266 55 Y CA 0.023 58.281 58.100 0.263 0.000 1.483 55 Y CB -0.921 37.690 38.460 0.252 0.000 1.362 55 Y HN 0.353 nan 8.280 nan 0.000 0.628 56 T N -3.148 111.759 114.554 0.588 0.000 3.148 56 T HA 0.096 4.446 4.350 0.001 0.000 0.253 56 T C 0.234 175.161 174.700 0.378 0.000 1.134 56 T CA 0.220 62.649 62.100 0.549 0.000 1.051 56 T CB -0.529 68.609 68.868 0.450 0.000 0.959 56 T HN 0.388 nan 8.240 nan 0.000 0.525 57 S N 0.819 116.749 115.700 0.384 0.000 2.593 57 S HA 0.488 4.959 4.470 0.001 0.000 0.297 57 S C -0.548 174.221 174.600 0.282 0.000 1.112 57 S CA -1.167 57.189 58.200 0.259 0.000 1.043 57 S CB 1.616 64.910 63.200 0.157 0.000 1.054 57 S HN 0.416 nan 8.310 nan 0.000 0.516 58 E N 2.687 122.940 120.200 0.088 0.000 2.413 58 E HA 0.170 4.520 4.350 0.001 0.000 0.263 58 E C -2.009 174.477 176.600 -0.189 0.000 1.015 58 E CA -1.251 55.024 56.400 -0.208 0.000 0.916 58 E CB -0.033 29.544 29.700 -0.205 0.000 0.947 58 E HN 0.445 nan 8.360 nan 0.000 0.440 59 P HA -0.049 nan 4.420 nan 0.000 0.271 59 P C 0.293 177.505 177.300 -0.146 0.000 1.216 59 P CA 0.042 63.017 63.100 -0.208 0.000 0.776 59 P CB 1.713 33.230 31.700 -0.306 0.000 0.881 60 S N 2.422 118.088 115.700 -0.056 0.000 2.368 60 S HA -0.151 4.320 4.470 0.001 0.000 0.225 60 S C 1.024 175.578 174.600 -0.075 0.000 1.030 60 S CA 1.011 59.185 58.200 -0.042 0.000 0.999 60 S CB -0.595 62.610 63.200 0.008 0.000 0.844 60 S HN 0.634 nan 8.310 nan 0.000 0.459 61 N N 0.944 119.590 118.700 -0.089 0.000 2.485 61 N HA 0.373 5.114 4.740 0.001 0.000 0.243 61 N C -2.253 173.118 175.510 -0.232 0.000 0.987 61 N CA -2.364 50.604 53.050 -0.136 0.000 0.940 61 N CB 1.576 40.001 38.487 -0.103 0.000 1.122 61 N HN -0.006 nan 8.380 nan 0.000 0.509 62 P HA -0.176 nan 4.420 nan 0.000 0.217 62 P C 1.022 178.109 177.300 -0.356 0.000 1.148 62 P CA 1.036 63.977 63.100 -0.265 0.000 0.828 62 P CB 0.383 31.963 31.700 -0.199 0.000 0.783 63 Q N 0.496 120.006 119.800 -0.482 0.000 2.297 63 Q HA -0.205 4.136 4.340 0.001 0.000 0.208 63 Q C 1.814 177.087 176.000 -1.212 0.000 0.981 63 Q CA 1.652 56.957 55.803 -0.829 0.000 0.876 63 Q CB -0.899 27.276 28.738 -0.939 0.000 0.921 63 Q HN 0.332 nan 8.270 nan 0.000 0.446 64 E N -0.924 118.810 120.200 -0.777 0.000 2.204 64 E HA -0.134 4.217 4.350 0.001 0.000 0.194 64 E C 1.738 178.273 176.600 -0.108 0.000 0.989 64 E CA 0.731 56.948 56.400 -0.305 0.000 0.824 64 E CB -0.125 29.515 29.700 -0.100 0.000 0.756 64 E HN 0.504 nan 8.360 nan 0.000 0.477 65 A N 1.589 124.306 122.820 -0.171 0.000 1.873 65 A HA -0.230 4.091 4.320 0.001 0.000 0.215 65 A C 1.791 179.433 177.584 0.097 0.000 1.186 65 A CA 1.785 53.846 52.037 0.039 0.000 0.616 65 A CB -0.640 18.327 19.000 -0.055 0.000 0.823 65 A HN 0.180 nan 8.150 nan 0.000 0.442 66 N N -0.900 117.768 118.700 -0.054 0.000 2.149 66 N HA -0.186 4.554 4.740 0.001 0.000 0.188 66 N C 1.426 177.057 175.510 0.202 0.000 1.019 66 N CA 1.675 54.739 53.050 0.023 0.000 0.857 66 N CB -0.223 38.211 38.487 -0.090 0.000 0.997 66 N HN 0.681 nan 8.380 nan 0.000 0.426 67 W N 1.462 122.832 121.300 0.115 0.000 2.374 67 W HA 0.051 4.712 4.660 0.001 0.000 0.288 67 W C 1.727 178.365 176.519 0.198 0.000 1.218 67 W CA 0.429 57.852 57.345 0.129 0.000 1.245 67 W CB -1.074 28.450 29.460 0.107 0.000 1.126 67 W HN 0.156 nan 8.180 nan 0.000 0.545 68 N N 0.323 119.283 118.700 0.433 0.000 2.106 68 N HA -0.170 4.570 4.740 0.001 0.000 0.188 68 N C 1.678 177.561 175.510 0.622 0.000 1.029 68 N CA 1.697 55.032 53.050 0.474 0.000 0.848 68 N CB -0.919 37.751 38.487 0.305 0.000 1.007 68 N HN 0.135 nan 8.380 nan 0.000 0.423 69 Q N 1.430 121.492 119.800 0.437 0.000 2.014 69 Q HA -0.143 4.197 4.340 0.001 0.000 0.207 69 Q C 1.837 178.021 176.000 0.307 0.000 0.993 69 Q CA 1.826 57.824 55.803 0.325 0.000 0.850 69 Q CB -0.366 28.507 28.738 0.225 0.000 0.916 69 Q HN 0.418 nan 8.270 nan 0.000 0.417 70 Q N -0.980 119.009 119.800 0.313 0.000 2.152 70 Q HA -0.174 4.167 4.340 0.001 0.000 0.206 70 Q C 2.033 178.241 176.000 0.346 0.000 0.985 70 Q CA 1.898 57.889 55.803 0.313 0.000 0.863 70 Q CB -0.164 28.770 28.738 0.327 0.000 0.904 70 Q HN 0.462 nan 8.270 nan 0.000 0.422 71 T N 0.417 115.199 114.554 0.381 0.000 2.812 71 T HA -0.116 4.234 4.350 0.001 0.000 0.264 71 T C 1.311 176.134 174.700 0.205 0.000 1.042 71 T CA 0.839 63.149 62.100 0.349 0.000 1.140 71 T CB -0.312 68.808 68.868 0.420 0.000 0.870 71 T HN 0.225 nan 8.240 nan 0.000 0.445 72 F N 2.959 122.854 119.950 -0.091 0.000 2.102 72 F HA -0.109 4.419 4.527 0.001 0.000 0.298 72 F C 2.126 177.748 175.800 -0.297 0.000 1.105 72 F CA 1.091 58.738 58.000 -0.589 0.000 1.239 72 F CB -0.432 37.942 39.000 -1.044 0.000 0.991 72 F HN 0.029 nan 8.300 nan 0.000 0.474 73 N N -0.481 118.199 118.700 -0.034 0.000 2.104 73 N HA -0.264 4.477 4.740 0.001 0.000 0.190 73 N C 1.834 177.295 175.510 -0.081 0.000 1.024 73 N CA 1.681 54.698 53.050 -0.056 0.000 0.853 73 N CB -1.130 37.403 38.487 0.077 0.000 1.008 73 N HN 0.486 nan 8.380 nan 0.000 0.424 74 Y N 1.666 121.884 120.300 -0.137 0.000 2.128 74 Y HA -0.116 4.434 4.550 0.001 0.000 0.284 74 Y C 2.119 177.854 175.900 -0.274 0.000 1.154 74 Y CA 1.446 59.408 58.100 -0.230 0.000 1.149 74 Y CB -0.495 37.666 38.460 -0.497 0.000 0.976 74 Y HN -0.011 nan 8.280 nan 0.000 0.505 75 L N -0.583 120.331 121.223 -0.515 0.000 2.072 75 L HA -0.192 4.149 4.340 0.001 0.000 0.205 75 L C 2.619 179.170 176.870 -0.532 0.000 1.079 75 L CA 0.865 55.303 54.840 -0.671 0.000 0.752 75 L CB -0.688 41.065 42.059 -0.510 0.000 0.906 75 L HN 0.300 nan 8.230 nan 0.000 0.436 76 L N 0.350 121.215 121.223 -0.596 0.000 2.081 76 L HA -0.223 4.117 4.340 0.001 0.000 0.212 76 L C 2.726 179.414 176.870 -0.304 0.000 1.080 76 L CA 2.043 56.565 54.840 -0.530 0.000 0.754 76 L CB -0.318 41.384 42.059 -0.594 0.000 0.893 76 L HN 0.468 nan 8.230 nan 0.000 0.433 77 S N -2.420 113.138 115.700 -0.237 0.000 2.547 77 S HA -0.177 4.293 4.470 0.001 0.000 0.235 77 S C 1.263 175.709 174.600 -0.256 0.000 0.980 77 S CA 0.729 58.812 58.200 -0.195 0.000 0.941 77 S CB -0.509 62.590 63.200 -0.167 0.000 0.763 77 S HN 0.555 nan 8.310 nan 0.000 0.532 78 H N -0.042 118.805 119.070 -0.371 0.000 2.586 78 H HA 0.423 4.980 4.556 0.001 0.000 0.273 78 H C 1.544 176.708 175.328 -0.273 0.000 0.997 78 H CA -0.274 55.574 56.048 -0.335 0.000 1.177 78 H CB 0.025 29.525 29.762 -0.437 0.000 1.471 78 H HN 0.239 nan 8.280 nan 0.000 0.538 79 I N 0.347 120.821 120.570 -0.159 0.000 2.127 79 I HA -0.129 4.041 4.170 0.001 0.000 0.241 79 I C 2.135 178.179 176.117 -0.121 0.000 1.075 79 I CA 1.579 62.787 61.300 -0.153 0.000 1.334 79 I CB -1.223 36.678 38.000 -0.165 0.000 1.040 79 I HN 0.335 nan 8.210 nan 0.000 0.405 80 G N 1.199 109.929 108.800 -0.116 0.000 3.340 80 G HA2 0.126 4.087 3.960 0.001 0.000 0.240 80 G HA3 0.126 4.087 3.960 0.001 0.000 0.240 80 G C 0.395 175.241 174.900 -0.089 0.000 1.327 80 G CA 0.482 45.527 45.100 -0.092 0.000 1.170 80 G HN 0.507 nan 8.290 nan 0.000 0.520 81 S N -0.353 115.288 115.700 -0.098 0.000 2.599 81 S HA 0.792 5.262 4.470 0.001 0.000 0.287 81 S C -2.878 171.678 174.600 -0.073 0.000 1.105 81 S CA -1.434 56.714 58.200 -0.086 0.000 0.899 81 S CB 3.126 66.260 63.200 -0.109 0.000 1.100 81 S HN 0.003 nan 8.310 nan 0.000 0.482 82 P HA 0.426 nan 4.420 nan 0.000 0.274 82 P C -0.372 176.903 177.300 -0.041 0.000 1.256 82 P CA -0.069 63.010 63.100 -0.036 0.000 0.795 82 P CB -0.028 31.665 31.700 -0.012 0.000 1.038 83 N N -2.067 116.607 118.700 -0.043 0.000 2.955 83 N HA -0.244 4.496 4.740 0.001 0.000 0.230 83 N C 1.246 176.592 175.510 -0.272 0.000 0.891 83 N CA 1.238 54.241 53.050 -0.079 0.000 1.002 83 N CB -1.837 36.690 38.487 0.067 0.000 1.063 83 N HN 0.492 nan 8.380 nan 0.000 0.601 84 A N 0.459 123.153 122.820 -0.210 0.000 1.865 84 A HA 0.138 4.458 4.320 0.001 0.000 0.217 84 A C 2.405 179.820 177.584 -0.281 0.000 1.191 84 A CA 2.361 54.243 52.037 -0.258 0.000 0.623 84 A CB -0.980 17.915 19.000 -0.176 0.000 0.826 84 A HN 0.566 nan 8.150 nan 0.000 0.444 85 A N -0.054 122.652 122.820 -0.189 0.000 2.015 85 A HA -0.166 4.155 4.320 0.001 0.000 0.219 85 A C 1.792 179.284 177.584 -0.154 0.000 1.163 85 A CA 1.578 53.525 52.037 -0.151 0.000 0.646 85 A CB -0.843 18.101 19.000 -0.092 0.000 0.806 85 A HN 0.728 nan 8.150 nan 0.000 0.448 86 N N 0.041 118.638 118.700 -0.171 0.000 2.309 86 N HA -0.097 4.643 4.740 0.001 0.000 0.182 86 N C 1.563 176.967 175.510 -0.176 0.000 1.018 86 N CA 1.519 54.511 53.050 -0.096 0.000 0.876 86 N CB -0.303 38.203 38.487 0.032 0.000 0.972 86 N HN 0.752 nan 8.380 nan 0.000 0.434 87 M N -2.042 117.226 119.600 -0.552 0.000 2.505 87 M HA 0.399 4.879 4.480 0.001 0.000 0.230 87 M C 0.696 176.857 176.300 -0.233 0.000 1.153 87 M CA 0.143 55.054 55.300 -0.648 0.000 0.997 87 M CB 0.412 32.088 32.600 -1.540 0.000 1.606 87 M HN -0.006 nan 8.290 nan 0.000 0.481 88 G N 2.050 110.741 108.800 -0.182 0.000 2.160 88 G HA2 -0.214 3.746 3.960 0.001 0.000 0.244 88 G HA3 -0.214 3.746 3.960 0.001 0.000 0.244 88 G C -0.450 174.331 174.900 -0.198 0.000 1.022 88 G CA 0.015 45.035 45.100 -0.133 0.000 0.741 88 G HN 0.572 nan 8.290 nan 0.000 0.508 89 L N 0.343 121.419 121.223 -0.245 0.000 2.322 89 L HA 0.844 5.185 4.340 0.001 0.000 0.281 89 L C -0.113 176.644 176.870 -0.187 0.000 1.014 89 L CA -0.369 54.318 54.840 -0.255 0.000 0.815 89 L CB 2.315 44.170 42.059 -0.340 0.000 1.247 89 L HN 0.200 nan 8.230 nan 0.000 0.421 90 T N 4.717 119.180 114.554 -0.152 0.000 3.047 90 T HA 0.414 4.765 4.350 0.001 0.000 0.340 90 T C -2.822 171.831 174.700 -0.078 0.000 1.421 90 T CA -0.770 61.266 62.100 -0.106 0.000 1.090 90 T CB 2.154 70.977 68.868 -0.075 0.000 1.292 90 T HN 0.248 nan 8.240 nan 0.000 0.480 91 P HA 0.539 nan 4.420 nan 0.000 0.274 91 P C -1.385 175.931 177.300 0.026 0.000 1.231 91 P CA -0.468 62.620 63.100 -0.020 0.000 0.790 91 P CB 0.960 32.647 31.700 -0.022 0.000 0.951 92 V N 1.674 121.634 119.914 0.077 0.000 2.924 92 V HA 0.375 4.495 4.120 0.001 0.000 0.300 92 V C -0.882 175.301 176.094 0.148 0.000 1.227 92 V CA -0.257 62.117 62.300 0.123 0.000 0.954 92 V CB 2.221 34.150 31.823 0.178 0.000 1.055 92 V HN 0.497 nan 8.190 nan 0.000 0.429 93 S N 3.424 119.119 115.700 -0.007 0.000 2.690 93 S HA 1.018 5.488 4.470 0.001 0.000 0.291 93 S C 0.149 174.234 174.600 -0.859 0.000 1.138 93 S CA 0.096 58.092 58.200 -0.339 0.000 1.013 93 S CB 1.697 64.782 63.200 -0.191 0.000 1.053 93 S HN 1.561 nan 8.310 nan 0.000 0.539 94 G N 0.024 107.783 108.800 -1.736 0.000 2.430 94 G HA2 0.535 4.496 3.960 0.001 0.000 0.300 94 G HA3 0.535 4.496 3.960 0.001 0.000 0.300 94 G C -2.444 171.428 174.900 -1.712 0.000 1.330 94 G CA -0.705 43.044 45.100 -2.251 0.000 0.813 94 G HN 0.495 nan 8.290 nan 0.000 0.487 95 Y N 0.092 119.965 120.300 -0.711 0.000 2.429 95 Y HA 0.596 5.147 4.550 0.001 0.000 0.342 95 Y C 0.319 176.148 175.900 -0.118 0.000 1.004 95 Y CA -1.053 56.877 58.100 -0.283 0.000 1.075 95 Y CB 2.258 40.491 38.460 -0.379 0.000 1.214 95 Y HN 0.264 nan 8.280 nan 0.000 0.455 96 N N 3.555 122.312 118.700 0.094 0.000 2.524 96 N HA 0.404 5.144 4.740 0.001 0.000 0.261 96 N C -1.653 173.666 175.510 -0.318 0.000 0.998 96 N CA -0.330 52.726 53.050 0.009 0.000 0.915 96 N CB 1.348 40.004 38.487 0.281 0.000 1.187 96 N HN 0.556 nan 8.380 nan 0.000 0.507 97 L N 2.897 123.788 121.223 -0.552 0.000 2.295 97 L HA 0.604 4.944 4.340 0.001 0.000 0.285 97 L C -0.669 175.782 176.870 -0.698 0.000 1.035 97 L CA -0.622 53.847 54.840 -0.618 0.000 0.806 97 L CB 0.670 42.135 42.059 -0.991 0.000 1.214 97 L HN 0.265 nan 8.230 nan 0.000 0.426 98 F N 0.671 120.622 119.950 0.002 0.000 2.563 98 F HA 0.491 5.018 4.527 0.001 0.000 0.316 98 F C 1.027 177.024 175.800 0.329 0.000 1.076 98 F CA -0.846 57.254 58.000 0.166 0.000 0.921 98 F CB 1.802 40.852 39.000 0.083 0.000 1.209 98 F HN 0.298 nan 8.300 nan 0.000 0.462 99 R N 0.444 121.216 120.500 0.453 0.000 2.310 99 R HA 0.096 4.436 4.340 0.001 0.000 0.202 99 R C -0.475 175.941 176.300 0.193 0.000 0.933 99 R CA 0.412 56.670 56.100 0.264 0.000 1.054 99 R CB -0.018 30.370 30.300 0.146 0.000 0.985 99 R HN 0.759 nan 8.270 nan 0.000 0.489 100 E N -0.768 119.558 120.200 0.209 0.000 2.412 100 E HA 0.479 4.830 4.350 0.001 0.000 0.279 100 E C -1.580 174.945 176.600 -0.125 0.000 0.984 100 E CA -1.076 55.359 56.400 0.058 0.000 0.788 100 E CB 1.075 30.787 29.700 0.020 0.000 1.277 100 E HN -0.070 nan 8.360 nan 0.000 0.455 101 A N 1.215 123.822 122.820 -0.356 0.000 2.492 101 A HA 0.451 4.772 4.320 0.001 0.000 0.254 101 A C 0.398 177.550 177.584 -0.721 0.000 1.091 101 A CA -0.058 51.387 52.037 -0.987 0.000 0.768 101 A CB -0.189 18.401 19.000 -0.684 0.000 1.028 101 A HN 0.736 nan 8.150 nan 0.000 0.498 102 V N 0.741 120.131 119.914 -0.874 0.000 3.074 102 V HA 0.837 4.958 4.120 0.001 0.000 0.314 102 V C -2.502 173.471 176.094 -0.201 0.000 1.117 102 V CA -2.175 59.849 62.300 -0.460 0.000 1.014 102 V CB 1.565 33.012 31.823 -0.627 0.000 1.057 102 V HN 0.807 nan 8.190 nan 0.000 0.438 103 P HA 0.274 nan 4.420 nan 0.000 0.274 103 P C -0.841 176.461 177.300 0.004 0.000 1.237 103 P CA -0.120 62.961 63.100 -0.032 0.000 0.793 103 P CB 0.524 32.191 31.700 -0.056 0.000 0.977 104 D N 1.713 122.048 120.400 -0.108 0.000 2.399 104 D HA 0.139 4.779 4.640 0.001 0.000 0.241 104 D C -1.709 174.252 176.300 -0.564 0.000 1.133 104 D CA -0.584 53.170 54.000 -0.410 0.000 0.890 104 D CB -0.276 40.258 40.800 -0.443 0.000 1.201 104 D HN 0.337 nan 8.370 nan 0.000 0.432 105 P HA 0.042 nan 4.420 nan 0.000 0.282 105 P C 0.452 177.168 177.300 -0.972 0.000 1.249 105 P CA -0.402 62.055 63.100 -1.071 0.000 0.806 105 P CB 0.456 30.904 31.700 -2.086 0.000 0.984 106 Y N 1.097 121.072 120.300 -0.541 0.000 2.384 106 Y HA -0.090 4.460 4.550 0.001 0.000 0.289 106 Y C 1.622 177.364 175.900 -0.264 0.000 1.152 106 Y CA 0.356 58.266 58.100 -0.316 0.000 1.258 106 Y CB -1.187 37.200 38.460 -0.122 0.000 0.979 106 Y HN 0.414 nan 8.280 nan 0.000 0.549 107 W N 3.409 124.185 121.300 -0.873 0.000 3.438 107 W HA 0.248 4.909 4.660 0.001 0.000 0.322 107 W C 1.227 177.455 176.519 -0.485 0.000 1.261 107 W CA 0.101 57.078 57.345 -0.614 0.000 1.788 107 W CB -0.521 28.558 29.460 -0.634 0.000 1.065 107 W HN 0.298 nan 8.180 nan 0.000 0.715 108 K N 1.023 120.922 120.400 -0.834 0.000 2.063 108 K HA -0.219 4.101 4.320 0.001 0.000 0.208 108 K C 0.946 177.263 176.600 -0.473 0.000 1.048 108 K CA 2.052 57.696 56.287 -1.072 0.000 0.928 108 K CB -0.476 31.072 32.500 -1.586 0.000 0.713 108 K HN -0.163 nan 8.250 nan 0.000 0.442 109 D N 0.180 120.400 120.400 -0.300 0.000 2.355 109 D HA 0.061 4.701 4.640 0.001 0.000 0.218 109 D C 1.724 177.961 176.300 -0.105 0.000 1.004 109 D CA 0.694 54.605 54.000 -0.150 0.000 0.880 109 D CB 0.104 40.839 40.800 -0.110 0.000 0.911 109 D HN 0.348 nan 8.370 nan 0.000 0.528 110 M N 0.218 119.745 119.600 -0.123 0.000 2.193 110 M HA -0.019 4.461 4.480 0.001 0.000 0.265 110 M C 1.121 177.086 176.300 -0.557 0.000 1.071 110 M CA 0.486 55.646 55.300 -0.234 0.000 1.140 110 M CB 0.062 32.572 32.600 -0.150 0.000 1.369 110 M HN -0.164 nan 8.290 nan 0.000 0.423 111 V N -0.098 119.566 119.914 -0.416 0.000 3.319 111 V HA 0.202 4.322 4.120 0.001 0.000 0.303 111 V C 0.157 176.200 176.094 -0.085 0.000 1.094 111 V CA -1.148 60.894 62.300 -0.430 0.000 1.106 111 V CB 0.237 32.063 31.823 0.004 0.000 1.099 111 V HN 0.041 nan 8.190 nan 0.000 0.476 112 L N 2.662 123.918 121.223 0.056 0.000 2.290 112 L HA 0.602 4.942 4.340 0.001 0.000 0.284 112 L C 1.226 178.174 176.870 0.131 0.000 1.078 112 L CA 0.995 55.905 54.840 0.116 0.000 0.815 112 L CB -0.242 41.904 42.059 0.146 0.000 1.162 112 L HN 1.246 nan 8.230 nan 0.000 0.435 113 G N 3.456 112.335 108.800 0.132 0.000 2.372 113 G HA2 -0.327 3.634 3.960 0.001 0.000 0.290 113 G HA3 -0.327 3.634 3.960 0.001 0.000 0.290 113 G C -0.135 174.888 174.900 0.205 0.000 0.965 113 G CA 0.067 45.261 45.100 0.156 0.000 1.263 113 G HN 0.506 nan 8.290 nan 0.000 0.498 114 F N 2.238 122.215 119.950 0.046 0.000 2.399 114 F HA 0.748 5.275 4.527 0.001 0.000 0.342 114 F C 0.800 176.627 175.800 0.045 0.000 1.106 114 F CA -0.532 57.488 58.000 0.035 0.000 1.196 114 F CB 0.761 39.718 39.000 -0.071 0.000 1.163 114 F HN 0.722 nan 8.300 nan 0.000 0.547 115 R N 3.013 123.190 120.500 -0.539 0.000 2.712 115 R HA 0.503 4.844 4.340 0.001 0.000 0.272 115 R C -1.842 174.227 176.300 -0.386 0.000 1.032 115 R CA -1.387 54.541 56.100 -0.286 0.000 0.874 115 R CB 0.845 31.120 30.300 -0.042 0.000 1.256 115 R HN 0.389 nan 8.270 nan 0.000 0.468 116 K N 1.009 121.315 120.400 -0.156 0.000 2.185 116 K HA 0.389 4.709 4.320 0.001 0.000 0.271 116 K C -0.377 176.182 176.600 -0.067 0.000 1.013 116 K CA -0.448 55.775 56.287 -0.107 0.000 0.943 116 K CB 0.733 33.183 32.500 -0.084 0.000 0.998 116 K HN 0.434 nan 8.250 nan 0.000 0.468 117 L N 2.564 123.747 121.223 -0.065 0.000 2.416 117 L HA 0.167 4.508 4.340 0.001 0.000 0.272 117 L C 0.651 177.522 176.870 0.003 0.000 1.161 117 L CA -0.421 54.431 54.840 0.020 0.000 0.845 117 L CB 0.527 42.642 42.059 0.093 0.000 1.119 117 L HN 0.767 nan 8.230 nan 0.000 0.464 118 T N -0.279 114.287 114.554 0.019 0.000 2.899 118 T HA 0.190 4.540 4.350 0.001 0.000 0.295 118 T C -1.461 173.258 174.700 0.033 0.000 1.033 118 T CA -1.655 60.454 62.100 0.015 0.000 1.084 118 T CB 1.137 70.005 68.868 0.001 0.000 0.979 118 T HN 0.466 nan 8.240 nan 0.000 0.532 119 P HA -0.223 nan 4.420 nan 0.000 0.217 119 P C 1.404 178.717 177.300 0.022 0.000 1.148 119 P CA 1.244 64.366 63.100 0.037 0.000 0.828 119 P CB 0.012 31.731 31.700 0.032 0.000 0.783 120 R N 0.583 121.086 120.500 0.005 0.000 2.115 120 R HA -0.034 4.306 4.340 0.001 0.000 0.230 120 R C 1.874 178.156 176.300 -0.031 0.000 1.111 120 R CA 1.103 57.193 56.100 -0.017 0.000 0.976 120 R CB -0.982 29.305 30.300 -0.022 0.000 0.870 120 R HN 0.217 nan 8.270 nan 0.000 0.445 121 E N 1.289 121.490 120.200 0.002 0.000 2.112 121 E HA -0.029 4.321 4.350 0.001 0.000 0.190 121 E C 1.961 178.580 176.600 0.032 0.000 0.979 121 E CA 0.694 57.105 56.400 0.018 0.000 0.814 121 E CB -0.027 29.746 29.700 0.121 0.000 0.762 121 E HN 0.285 nan 8.360 nan 0.000 0.460 122 L N 1.290 122.574 121.223 0.101 0.000 2.551 122 L HA -0.115 4.226 4.340 0.001 0.000 0.228 122 L C 1.372 178.278 176.870 0.060 0.000 1.153 122 L CA 0.392 55.340 54.840 0.181 0.000 0.851 122 L CB -0.011 42.149 42.059 0.168 0.000 0.959 122 L HN 0.014 nan 8.230 nan 0.000 0.451 123 D N -0.243 120.130 120.400 -0.045 0.000 2.312 123 D HA -0.085 4.556 4.640 0.001 0.000 0.211 123 D C 2.122 178.299 176.300 -0.206 0.000 0.964 123 D CA 0.982 54.930 54.000 -0.086 0.000 0.877 123 D CB 0.128 40.882 40.800 -0.076 0.000 0.924 123 D HN 0.352 nan 8.370 nan 0.000 0.515 124 M N -0.800 118.541 119.600 -0.432 0.000 2.562 124 M HA 0.027 4.507 4.480 0.001 0.000 0.257 124 M C -0.214 175.509 176.300 -0.961 0.000 1.099 124 M CA 0.643 55.477 55.300 -0.777 0.000 1.099 124 M CB 0.270 32.158 32.600 -1.186 0.000 1.427 124 M HN -0.143 nan 8.290 nan 0.000 0.489 125 F N 0.077 120.013 119.950 -0.024 0.000 2.622 125 F HA 0.336 4.863 4.527 0.001 0.000 0.338 125 F C -1.788 174.068 175.800 0.094 0.000 1.334 125 F CA -2.554 55.489 58.000 0.072 0.000 1.179 125 F CB -0.055 39.009 39.000 0.106 0.000 1.471 125 F HN -0.119 nan 8.300 nan 0.000 0.576 126 P HA -0.132 nan 4.420 nan 0.000 0.226 126 P C 0.263 177.550 177.300 -0.021 0.000 1.146 126 P CA 1.278 64.398 63.100 0.033 0.000 0.773 126 P CB 0.443 32.138 31.700 -0.008 0.000 0.772 127 D N -1.777 118.570 120.400 -0.089 0.000 2.349 127 D HA 0.072 4.712 4.640 0.001 0.000 0.214 127 D C 0.102 175.951 176.300 -0.751 0.000 1.063 127 D CA 0.442 54.192 54.000 -0.418 0.000 0.847 127 D CB -0.122 40.333 40.800 -0.575 0.000 0.933 127 D HN 0.272 nan 8.370 nan 0.000 0.513 128 Y N -0.194 120.165 120.300 0.098 0.000 2.499 128 Y HA 0.362 4.912 4.550 0.001 0.000 0.347 128 Y C 1.287 177.265 175.900 0.129 0.000 0.987 128 Y CA -1.049 57.115 58.100 0.107 0.000 1.044 128 Y CB 1.617 40.126 38.460 0.082 0.000 1.245 128 Y HN -0.261 nan 8.280 nan 0.000 0.461 129 R N 0.599 121.268 120.500 0.281 0.000 2.565 129 R HA 0.315 4.655 4.340 0.001 0.000 0.347 129 R C -1.311 175.177 176.300 0.313 0.000 1.010 129 R CA -0.159 56.082 56.100 0.235 0.000 1.126 129 R CB 0.622 31.019 30.300 0.161 0.000 1.331 129 R HN 0.670 nan 8.270 nan 0.000 0.552 130 Y N -0.371 120.045 120.300 0.194 0.000 2.592 130 Y HA 0.552 5.103 4.550 0.001 0.000 0.334 130 Y C -0.864 175.147 175.900 0.185 0.000 1.136 130 Y CA -0.184 58.014 58.100 0.163 0.000 1.042 130 Y CB 2.365 40.898 38.460 0.122 0.000 1.325 130 Y HN 0.212 nan 8.280 nan 0.000 0.457 131 G N 1.681 110.276 108.800 -0.341 0.000 2.349 131 G HA2 0.424 4.384 3.960 0.001 0.000 0.294 131 G HA3 0.424 4.384 3.960 0.001 0.000 0.294 131 G C -2.480 172.298 174.900 -0.204 0.000 1.380 131 G CA -0.907 44.090 45.100 -0.172 0.000 0.811 131 G HN 0.484 nan 8.290 nan 0.000 0.519 132 W N -0.894 120.425 121.300 0.030 0.000 2.902 132 W HA 0.787 5.448 4.660 0.001 0.000 0.346 132 W C -1.293 175.176 176.519 -0.083 0.000 1.139 132 W CA -1.690 55.535 57.345 -0.200 0.000 1.139 132 W CB 1.726 31.030 29.460 -0.260 0.000 1.439 132 W HN 0.508 nan 8.180 nan 0.000 0.558 133 F N 3.185 123.063 119.950 -0.121 0.000 2.576 133 F HA 0.562 5.090 4.527 0.001 0.000 0.313 133 F C -0.516 175.193 175.800 -0.152 0.000 1.078 133 F CA -0.489 57.395 58.000 -0.193 0.000 0.921 133 F CB 1.378 40.244 39.000 -0.224 0.000 1.232 133 F HN 0.413 nan 8.300 nan 0.000 0.459 134 N N 1.941 120.127 118.700 -0.857 0.000 3.127 134 N HA 0.243 4.984 4.740 0.001 0.000 0.239 134 N C -2.036 173.215 175.510 -0.432 0.000 1.407 134 N CA -0.758 52.093 53.050 -0.333 0.000 0.891 134 N CB 1.968 40.572 38.487 0.195 0.000 1.447 134 N HN 0.447 nan 8.380 nan 0.000 0.507 135 T N 0.319 114.819 114.554 -0.090 0.000 2.859 135 T HA 0.665 5.015 4.350 0.001 0.000 0.281 135 T C -0.286 174.513 174.700 0.165 0.000 1.005 135 T CA -0.282 61.825 62.100 0.011 0.000 1.025 135 T CB 1.480 70.382 68.868 0.056 0.000 0.977 135 T HN 0.649 nan 8.240 nan 0.000 0.458 136 S N 1.582 117.418 115.700 0.227 0.000 2.929 136 S HA 0.801 5.271 4.470 0.001 0.000 0.311 136 S C -1.918 172.809 174.600 0.212 0.000 1.213 136 S CA -0.732 57.652 58.200 0.306 0.000 0.908 136 S CB 0.481 63.841 63.200 0.267 0.000 1.287 136 S HN 0.541 nan 8.310 nan 0.000 0.594 137 L N 1.697 123.036 121.223 0.192 0.000 2.354 137 L HA 0.655 4.995 4.340 0.001 0.000 0.264 137 L C -1.012 175.867 176.870 0.015 0.000 1.008 137 L CA -0.976 53.876 54.840 0.021 0.000 0.819 137 L CB 1.796 43.770 42.059 -0.142 0.000 1.339 137 L HN 0.510 nan 8.230 nan 0.000 0.420 138 I N 3.133 123.673 120.570 -0.049 0.000 2.336 138 I HA 0.292 4.462 4.170 0.001 0.000 0.292 138 I C -0.672 175.372 176.117 -0.121 0.000 0.991 138 I CA -0.366 60.891 61.300 -0.073 0.000 1.227 138 I CB 1.718 39.681 38.000 -0.062 0.000 1.366 138 I HN 0.332 nan 8.210 nan 0.000 0.466 139 L N 7.289 128.432 121.223 -0.133 0.000 2.384 139 L HA 0.365 4.705 4.340 0.001 0.000 0.261 139 L C 0.146 176.917 176.870 -0.165 0.000 1.024 139 L CA -0.363 54.347 54.840 -0.217 0.000 0.899 139 L CB 0.853 42.751 42.059 -0.268 0.000 1.243 139 L HN 0.533 nan 8.230 nan 0.000 0.449 140 E N 2.474 122.599 120.200 -0.125 0.000 2.238 140 E HA 0.199 4.550 4.350 0.001 0.000 0.264 140 E C 1.344 177.926 176.600 -0.030 0.000 1.136 140 E CA 0.699 57.053 56.400 -0.077 0.000 0.929 140 E CB 0.787 30.449 29.700 -0.063 0.000 1.010 140 E HN 0.822 nan 8.360 nan 0.000 0.440 141 G N 4.965 113.743 108.800 -0.038 0.000 2.649 141 G HA2 -0.414 3.546 3.960 0.001 0.000 0.220 141 G HA3 -0.414 3.546 3.960 0.001 0.000 0.220 141 G C 1.449 176.364 174.900 0.024 0.000 1.189 141 G CA 1.265 46.367 45.100 0.003 0.000 0.777 141 G HN 0.643 nan 8.290 nan 0.000 0.602 142 R N 0.159 120.641 120.500 -0.030 0.000 2.073 142 R HA -0.080 4.260 4.340 0.001 0.000 0.234 142 R C 2.534 178.838 176.300 0.007 0.000 1.134 142 R CA 1.886 57.963 56.100 -0.040 0.000 0.952 142 R CB -0.269 29.976 30.300 -0.092 0.000 0.850 142 R HN 0.282 nan 8.270 nan 0.000 0.433 143 K N -0.460 119.953 120.400 0.023 0.000 2.057 143 K HA -0.192 4.128 4.320 0.001 0.000 0.207 143 K C 1.877 178.565 176.600 0.147 0.000 1.049 143 K CA 1.530 57.851 56.287 0.057 0.000 0.931 143 K CB -0.637 31.875 32.500 0.021 0.000 0.714 143 K HN 0.255 nan 8.250 nan 0.000 0.440 144 Y N 0.219 120.510 120.300 -0.016 0.000 2.200 144 Y HA -0.123 4.428 4.550 0.001 0.000 0.290 144 Y C 1.568 177.530 175.900 0.103 0.000 1.137 144 Y CA 1.229 59.339 58.100 0.016 0.000 1.163 144 Y CB -0.363 38.055 38.460 -0.069 0.000 0.988 144 Y HN -0.017 nan 8.280 nan 0.000 0.518 145 L N 0.371 121.613 121.223 0.031 0.000 2.083 145 L HA -0.244 4.096 4.340 0.001 0.000 0.209 145 L C 2.401 179.253 176.870 -0.030 0.000 1.083 145 L CA 1.758 56.572 54.840 -0.044 0.000 0.752 145 L CB -1.113 40.941 42.059 -0.008 0.000 0.899 145 L HN 0.287 nan 8.230 nan 0.000 0.433 146 Q N -1.877 117.931 119.800 0.013 0.000 2.079 146 Q HA -0.249 4.092 4.340 0.001 0.000 0.200 146 Q C 2.100 178.115 176.000 0.026 0.000 0.974 146 Q CA 1.631 57.432 55.803 -0.003 0.000 0.840 146 Q CB -0.450 28.299 28.738 0.019 0.000 0.898 146 Q HN 0.640 nan 8.270 nan 0.000 0.430 147 W N 1.648 122.892 121.300 -0.093 0.000 2.332 147 W HA -0.224 4.436 4.660 0.001 0.000 0.321 147 W C 1.596 178.046 176.519 -0.115 0.000 1.219 147 W CA 1.303 58.599 57.345 -0.081 0.000 1.277 147 W CB -0.445 28.994 29.460 -0.035 0.000 1.161 147 W HN 0.150 nan 8.180 nan 0.000 0.476 148 L N 0.698 121.896 121.223 -0.041 0.000 2.013 148 L HA -0.306 4.034 4.340 0.001 0.000 0.212 148 L C 2.536 179.335 176.870 -0.119 0.000 1.073 148 L CA 2.281 57.042 54.840 -0.131 0.000 0.753 148 L CB -1.407 40.551 42.059 -0.169 0.000 0.890 148 L HN -0.039 nan 8.230 nan 0.000 0.432 149 T N -0.834 113.650 114.554 -0.117 0.000 2.720 149 T HA -0.222 4.128 4.350 0.001 0.000 0.268 149 T C 1.723 176.299 174.700 -0.206 0.000 1.037 149 T CA 1.602 63.590 62.100 -0.188 0.000 1.144 149 T CB -0.211 68.462 68.868 -0.325 0.000 0.864 149 T HN 0.419 nan 8.240 nan 0.000 0.444 150 E N 0.412 120.464 120.200 -0.248 0.000 2.077 150 E HA -0.113 4.238 4.350 0.001 0.000 0.193 150 E C 2.658 179.080 176.600 -0.296 0.000 0.989 150 E CA 0.715 56.948 56.400 -0.277 0.000 0.800 150 E CB -0.000 29.501 29.700 -0.332 0.000 0.746 150 E HN 0.182 nan 8.360 nan 0.000 0.452 151 R N 0.357 120.624 120.500 -0.389 0.000 2.092 151 R HA -0.065 4.276 4.340 0.001 0.000 0.231 151 R C 2.273 178.461 176.300 -0.186 0.000 1.119 151 R CA 0.691 56.593 56.100 -0.330 0.000 0.970 151 R CB -0.733 29.344 30.300 -0.371 0.000 0.864 151 R HN 0.191 nan 8.270 nan 0.000 0.440 152 L N 0.646 121.820 121.223 -0.083 0.000 2.005 152 L HA -0.099 4.242 4.340 0.001 0.000 0.207 152 L C 2.214 179.097 176.870 0.021 0.000 1.072 152 L CA 1.893 56.734 54.840 0.002 0.000 0.744 152 L CB -1.611 40.613 42.059 0.276 0.000 0.895 152 L HN 0.168 nan 8.230 nan 0.000 0.433 153 T N 0.355 114.979 114.554 0.117 0.000 2.665 153 T HA -0.224 4.127 4.350 0.001 0.000 0.268 153 T C 1.546 176.228 174.700 -0.030 0.000 1.035 153 T CA 1.728 63.882 62.100 0.090 0.000 1.151 153 T CB -0.218 68.647 68.868 -0.005 0.000 0.862 153 T HN 0.582 nan 8.240 nan 0.000 0.438 154 E N 0.420 120.565 120.200 -0.092 0.000 2.427 154 E HA -0.024 4.327 4.350 0.001 0.000 0.196 154 E C 2.000 178.526 176.600 -0.123 0.000 1.028 154 E CA 0.310 56.649 56.400 -0.102 0.000 0.864 154 E CB -0.021 29.607 29.700 -0.120 0.000 0.813 154 E HN 0.158 nan 8.360 nan 0.000 0.514 155 R N 0.296 120.678 120.500 -0.197 0.000 2.299 155 R HA 0.062 4.402 4.340 0.001 0.000 0.197 155 R C 1.169 177.322 176.300 -0.246 0.000 0.971 155 R CA 0.838 56.721 56.100 -0.361 0.000 1.030 155 R CB 0.301 30.159 30.300 -0.736 0.000 0.932 155 R HN 0.475 nan 8.270 nan 0.000 0.477 156 G N 0.299 109.033 108.800 -0.109 0.000 2.134 156 G HA2 -0.226 3.735 3.960 0.001 0.000 0.209 156 G HA3 -0.226 3.735 3.960 0.001 0.000 0.209 156 G C -0.026 174.868 174.900 -0.010 0.000 0.993 156 G CA 0.062 45.154 45.100 -0.012 0.000 0.669 156 G HN 0.121 nan 8.290 nan 0.000 0.519 157 V N 2.168 122.040 119.914 -0.071 0.000 2.488 157 V HA 0.387 4.507 4.120 0.001 0.000 0.277 157 V C 0.538 176.541 176.094 -0.152 0.000 1.046 157 V CA -0.414 61.805 62.300 -0.135 0.000 0.986 157 V CB 1.418 33.085 31.823 -0.260 0.000 0.989 157 V HN 0.227 nan 8.190 nan 0.000 0.475 158 K N 4.570 124.886 120.400 -0.138 0.000 2.172 158 K HA 0.520 4.840 4.320 0.001 0.000 0.276 158 K C -0.960 175.454 176.600 -0.310 0.000 1.013 158 K CA -0.217 55.990 56.287 -0.132 0.000 0.913 158 K CB 1.415 33.910 32.500 -0.008 0.000 1.055 158 K HN 0.391 nan 8.250 nan 0.000 0.461 159 F N 2.060 121.846 119.950 -0.274 0.000 2.436 159 F HA 0.422 4.950 4.527 0.001 0.000 0.340 159 F C -0.199 175.353 175.800 -0.414 0.000 1.113 159 F CA -0.752 57.178 58.000 -0.118 0.000 1.022 159 F CB 0.885 39.814 39.000 -0.119 0.000 1.128 159 F HN 0.289 nan 8.300 nan 0.000 0.466 160 F N 3.890 124.055 119.950 0.358 0.000 2.518 160 F HA 0.347 4.875 4.527 0.001 0.000 0.323 160 F C -0.479 175.470 175.800 0.250 0.000 1.129 160 F CA -0.930 57.167 58.000 0.162 0.000 0.920 160 F CB 1.599 40.570 39.000 -0.048 0.000 1.160 160 F HN 0.193 nan 8.300 nan 0.000 0.440 161 L N 6.710 128.106 121.223 0.289 0.000 2.342 161 L HA 0.553 4.893 4.340 0.001 0.000 0.285 161 L C -0.498 176.466 176.870 0.157 0.000 1.095 161 L CA 0.089 55.134 54.840 0.340 0.000 0.843 161 L CB -0.365 41.789 42.059 0.159 0.000 1.201 161 L HN 0.977 nan 8.230 nan 0.000 0.445 162 R N 3.453 124.022 120.500 0.114 0.000 2.736 162 R HA 0.300 4.640 4.340 0.001 0.000 0.250 162 R C -1.626 174.664 176.300 -0.017 0.000 1.098 162 R CA -0.907 55.184 56.100 -0.014 0.000 0.978 162 R CB 0.845 31.060 30.300 -0.142 0.000 1.263 162 R HN 0.462 nan 8.270 nan 0.000 0.460 163 K N 3.029 123.407 120.400 -0.038 0.000 2.284 163 K HA 0.255 4.576 4.320 0.001 0.000 0.287 163 K C -0.693 175.887 176.600 -0.033 0.000 1.081 163 K CA -0.589 55.669 56.287 -0.049 0.000 0.910 163 K CB 1.294 33.746 32.500 -0.081 0.000 1.088 163 K HN 0.465 nan 8.250 nan 0.000 0.478 164 V N 5.435 125.349 119.914 -0.001 0.000 2.470 164 V HA -0.001 4.119 4.120 0.001 0.000 0.276 164 V C 1.008 177.071 176.094 -0.051 0.000 1.040 164 V CA 0.010 62.317 62.300 0.012 0.000 1.008 164 V CB 1.117 32.985 31.823 0.076 0.000 0.990 164 V HN 0.899 nan 8.190 nan 0.000 0.477 165 E N 2.624 122.793 120.200 -0.052 0.000 2.250 165 E HA 0.053 4.403 4.350 0.001 0.000 0.192 165 E C 0.651 177.187 176.600 -0.107 0.000 0.986 165 E CA 0.641 56.996 56.400 -0.075 0.000 0.849 165 E CB 0.549 30.215 29.700 -0.056 0.000 0.797 165 E HN 0.817 nan 8.360 nan 0.000 0.482 166 S N -1.326 114.314 115.700 -0.100 0.000 2.552 166 S HA 0.286 4.756 4.470 0.001 0.000 0.272 166 S C 0.194 174.776 174.600 -0.030 0.000 1.150 166 S CA -0.748 57.376 58.200 -0.128 0.000 0.849 166 S CB 0.086 63.260 63.200 -0.044 0.000 1.113 166 S HN -0.136 nan 8.310 nan 0.000 0.458 167 F N 1.394 121.422 119.950 0.131 0.000 2.161 167 F HA 0.002 4.530 4.527 0.001 0.000 0.300 167 F C 2.651 178.574 175.800 0.206 0.000 1.089 167 F CA 1.751 59.844 58.000 0.155 0.000 1.282 167 F CB -0.607 38.501 39.000 0.180 0.000 1.010 167 F HN 0.941 nan 8.300 nan 0.000 0.485 168 E N 0.856 121.307 120.200 0.419 0.000 2.086 168 E HA -0.325 4.026 4.350 0.001 0.000 0.200 168 E C 2.155 178.872 176.600 0.196 0.000 1.012 168 E CA 2.091 58.675 56.400 0.306 0.000 0.812 168 E CB -0.249 29.396 29.700 -0.092 0.000 0.743 168 E HN 0.683 nan 8.360 nan 0.000 0.453 169 E N -0.185 120.087 120.200 0.120 0.000 2.153 169 E HA -0.159 4.191 4.350 0.001 0.000 0.194 169 E C 2.144 178.821 176.600 0.129 0.000 0.988 169 E CA 1.456 57.910 56.400 0.090 0.000 0.811 169 E CB -0.171 29.559 29.700 0.051 0.000 0.746 169 E HN 0.199 nan 8.360 nan 0.000 0.466 170 V N 1.819 121.837 119.914 0.173 0.000 2.358 170 V HA -0.213 3.907 4.120 0.001 0.000 0.246 170 V C 2.659 178.831 176.094 0.129 0.000 1.047 170 V CA 1.712 64.112 62.300 0.167 0.000 1.035 170 V CB -0.742 31.182 31.823 0.169 0.000 0.658 170 V HN 0.475 nan 8.190 nan 0.000 0.452 171 A N 0.296 123.224 122.820 0.179 0.000 1.883 171 A HA -0.238 4.082 4.320 0.001 0.000 0.217 171 A C 2.387 180.052 177.584 0.136 0.000 1.186 171 A CA 1.913 54.046 52.037 0.160 0.000 0.624 171 A CB -0.527 18.643 19.000 0.284 0.000 0.822 171 A HN 0.501 nan 8.150 nan 0.000 0.444 172 R N -0.927 119.661 120.500 0.147 0.000 2.120 172 R HA -0.103 4.238 4.340 0.001 0.000 0.234 172 R C 2.266 178.605 176.300 0.066 0.000 1.123 172 R CA 0.951 57.109 56.100 0.097 0.000 0.975 172 R CB -0.602 29.740 30.300 0.071 0.000 0.866 172 R HN 0.545 nan 8.270 nan 0.000 0.446 173 G N -0.352 108.490 108.800 0.070 0.000 2.470 173 G HA2 -0.087 3.873 3.960 0.001 0.000 0.220 173 G HA3 -0.087 3.873 3.960 0.001 0.000 0.220 173 G C 0.930 175.848 174.900 0.031 0.000 1.121 173 G CA 0.944 46.075 45.100 0.050 0.000 0.766 173 G HN 0.525 nan 8.290 nan 0.000 0.553 174 G N -1.864 106.955 108.800 0.033 0.000 2.159 174 G HA2 0.215 4.176 3.960 0.001 0.000 0.170 174 G HA3 0.215 4.176 3.960 0.001 0.000 0.170 174 G C 0.336 175.236 174.900 0.001 0.000 1.007 174 G CA 0.139 45.249 45.100 0.016 0.000 0.672 174 G HN 1.278 nan 8.290 nan 0.000 0.507 175 A N 0.596 123.413 122.820 -0.004 0.000 2.444 175 A HA 0.532 4.853 4.320 0.001 0.000 0.273 175 A C 1.228 178.796 177.584 -0.026 0.000 1.136 175 A CA 0.805 52.825 52.037 -0.029 0.000 0.799 175 A CB 0.256 19.226 19.000 -0.051 0.000 1.081 175 A HN 0.203 nan 8.150 nan 0.000 0.509 176 D N 1.394 121.779 120.400 -0.025 0.000 2.123 176 D HA 0.009 4.649 4.640 0.001 0.000 0.200 176 D C 0.291 176.562 176.300 -0.048 0.000 0.976 176 D CA 1.530 55.508 54.000 -0.037 0.000 0.831 176 D CB 0.140 40.921 40.800 -0.031 0.000 0.974 176 D HN 0.296 nan 8.370 nan 0.000 0.469 177 V N 1.298 121.204 119.914 -0.013 0.000 2.656 177 V HA 0.375 4.495 4.120 0.001 0.000 0.307 177 V C -0.236 175.839 176.094 -0.031 0.000 1.051 177 V CA -0.688 61.610 62.300 -0.003 0.000 0.893 177 V CB 2.706 34.616 31.823 0.145 0.000 0.999 177 V HN -0.084 nan 8.190 nan 0.000 0.426 178 I N 5.264 125.785 120.570 -0.080 0.000 2.389 178 I HA 0.452 4.623 4.170 0.001 0.000 0.288 178 I C -0.887 175.162 176.117 -0.112 0.000 0.999 178 I CA -0.582 60.663 61.300 -0.092 0.000 1.129 178 I CB 1.841 39.792 38.000 -0.081 0.000 1.288 178 I HN 0.332 nan 8.210 nan 0.000 0.444 179 I N 5.644 126.170 120.570 -0.073 0.000 2.307 179 I HA 0.164 4.335 4.170 0.001 0.000 0.289 179 I C 0.235 176.360 176.117 0.013 0.000 1.021 179 I CA -0.148 61.118 61.300 -0.057 0.000 1.224 179 I CB 0.694 38.659 38.000 -0.059 0.000 1.376 179 I HN 0.653 nan 8.210 nan 0.000 0.470 180 N N 6.571 125.291 118.700 0.033 0.000 2.439 180 N HA 0.149 4.889 4.740 0.001 0.000 0.243 180 N C -0.635 175.057 175.510 0.304 0.000 1.088 180 N CA -0.295 52.889 53.050 0.223 0.000 0.940 180 N CB 0.659 39.357 38.487 0.352 0.000 1.180 180 N HN 0.586 nan 8.380 nan 0.000 0.505 181 C N 2.851 122.298 119.300 0.245 0.000 2.667 181 C HA 0.160 4.620 4.460 0.001 0.000 0.261 181 C C 1.714 176.854 174.990 0.250 0.000 1.590 181 C CA -0.635 58.542 59.018 0.264 0.000 1.668 181 C CB -1.412 26.431 27.740 0.171 0.000 2.962 181 C HN 0.738 nan 8.230 nan 0.000 0.525 182 T N -1.748 112.956 114.554 0.250 0.000 3.194 182 T HA 0.369 4.720 4.350 0.001 0.000 0.251 182 T C 1.446 176.325 174.700 0.298 0.000 1.132 182 T CA 0.785 63.022 62.100 0.228 0.000 1.028 182 T CB 0.044 69.006 68.868 0.157 0.000 0.976 182 T HN 0.991 nan 8.240 nan 0.000 0.535 183 G N 1.319 110.281 108.800 0.271 0.000 2.596 183 G HA2 -0.362 3.599 3.960 0.001 0.000 0.295 183 G HA3 -0.362 3.599 3.960 0.001 0.000 0.295 183 G C 0.901 175.828 174.900 0.045 0.000 1.240 183 G CA 0.287 45.518 45.100 0.218 0.000 0.985 183 G HN 0.684 nan 8.290 nan 0.000 0.555 184 V N 0.799 120.610 119.914 -0.171 0.000 2.759 184 V HA 0.039 4.159 4.120 0.001 0.000 0.256 184 V C 1.812 177.780 176.094 -0.210 0.000 1.080 184 V CA 2.326 64.426 62.300 -0.333 0.000 1.101 184 V CB -0.421 31.018 31.823 -0.640 0.000 0.698 184 V HN 0.578 nan 8.190 nan 0.000 0.477 185 W N -0.684 120.688 121.300 0.121 0.000 3.400 185 W HA 0.378 5.038 4.660 0.001 0.000 0.347 185 W C 1.949 178.426 176.519 -0.069 0.000 1.218 185 W CA 0.252 57.640 57.345 0.072 0.000 1.837 185 W CB -0.731 28.766 29.460 0.061 0.000 1.067 185 W HN 0.424 nan 8.180 nan 0.000 0.701 186 A N 0.850 123.636 122.820 -0.058 0.000 1.930 186 A HA -0.020 4.301 4.320 0.001 0.000 0.217 186 A C 2.369 179.856 177.584 -0.163 0.000 1.175 186 A CA 1.868 53.723 52.037 -0.303 0.000 0.627 186 A CB -1.141 17.141 19.000 -1.195 0.000 0.815 186 A HN 0.271 nan 8.150 nan 0.000 0.443 187 G N -0.511 108.240 108.800 -0.081 0.000 2.516 187 G HA2 -0.114 3.846 3.960 0.001 0.000 0.221 187 G HA3 -0.114 3.846 3.960 0.001 0.000 0.221 187 G C 1.376 176.269 174.900 -0.011 0.000 1.107 187 G CA 1.238 46.334 45.100 -0.007 0.000 0.747 187 G HN 0.332 nan 8.290 nan 0.000 0.567 188 V N 0.543 120.447 119.914 -0.018 0.000 2.379 188 V HA -0.058 4.063 4.120 0.001 0.000 0.245 188 V C 2.817 178.856 176.094 -0.092 0.000 1.044 188 V CA 1.244 63.518 62.300 -0.043 0.000 1.036 188 V CB -0.296 31.513 31.823 -0.022 0.000 0.664 188 V HN 0.363 nan 8.190 nan 0.000 0.453 189 L N -0.980 120.155 121.223 -0.148 0.000 2.156 189 L HA 0.017 4.357 4.340 0.001 0.000 0.208 189 L C 1.181 177.936 176.870 -0.191 0.000 1.095 189 L CA 1.027 55.659 54.840 -0.346 0.000 0.770 189 L CB 0.035 41.708 42.059 -0.643 0.000 0.914 189 L HN 0.423 nan 8.230 nan 0.000 0.439 190 Q N -0.406 119.394 119.800 -0.001 0.000 2.364 190 Q HA 0.286 4.626 4.340 0.001 0.000 0.251 190 Q C -2.640 173.411 176.000 0.085 0.000 0.927 190 Q CA -1.685 54.193 55.803 0.125 0.000 0.924 190 Q CB 2.340 31.276 28.738 0.328 0.000 1.419 190 Q HN -0.202 nan 8.270 nan 0.000 0.427 191 P HA 0.020 nan 4.420 nan 0.000 0.260 191 P C -1.157 176.187 177.300 0.075 0.000 1.185 191 P CA 0.562 63.697 63.100 0.058 0.000 0.763 191 P CB 0.394 32.124 31.700 0.050 0.000 0.776 192 D N 4.622 125.070 120.400 0.079 0.000 2.364 192 D HA 0.141 4.782 4.640 0.001 0.000 0.251 192 D C -1.743 174.612 176.300 0.092 0.000 1.282 192 D CA -2.058 52.002 54.000 0.100 0.000 0.927 192 D CB 0.813 41.711 40.800 0.164 0.000 1.267 192 D HN 0.121 nan 8.370 nan 0.000 0.531 193 P HA -0.070 nan 4.420 nan 0.000 0.229 193 P C 1.199 178.540 177.300 0.067 0.000 1.150 193 P CA 0.434 63.574 63.100 0.067 0.000 0.765 193 P CB 0.484 32.215 31.700 0.052 0.000 0.783 194 L N -1.724 119.544 121.223 0.075 0.000 2.477 194 L HA 0.114 4.454 4.340 0.001 0.000 0.220 194 L C 1.241 178.162 176.870 0.086 0.000 1.106 194 L CA -0.179 54.704 54.840 0.071 0.000 0.851 194 L CB -0.241 41.858 42.059 0.066 0.000 0.994 194 L HN -0.013 nan 8.230 nan 0.000 0.462 195 L N 1.969 123.258 121.223 0.110 0.000 2.281 195 L HA 0.293 4.633 4.340 0.001 0.000 0.285 195 L C -0.284 176.627 176.870 0.070 0.000 1.074 195 L CA 0.279 55.187 54.840 0.114 0.000 0.817 195 L CB 0.564 42.722 42.059 0.165 0.000 1.168 195 L HN 0.177 nan 8.230 nan 0.000 0.434 196 Q N 5.532 125.340 119.800 0.013 0.000 2.377 196 Q HA 0.603 4.944 4.340 0.001 0.000 0.279 196 Q C -2.966 172.908 176.000 -0.211 0.000 1.049 196 Q CA -2.107 53.655 55.803 -0.069 0.000 0.825 196 Q CB 2.054 30.777 28.738 -0.026 0.000 1.401 196 Q HN 0.384 nan 8.270 nan 0.000 0.404 197 P HA 0.093 nan 4.420 nan 0.000 0.271 197 P C -0.349 176.820 177.300 -0.218 0.000 1.216 197 P CA 0.132 62.862 63.100 -0.616 0.000 0.776 197 P CB 0.875 31.666 31.700 -1.514 0.000 0.881 198 G N 2.972 111.759 108.800 -0.023 0.000 3.302 198 G HA2 0.246 4.207 3.960 0.001 0.000 0.338 198 G HA3 0.246 4.207 3.960 0.001 0.000 0.338 198 G C -0.005 174.939 174.900 0.073 0.000 1.405 198 G CA -0.596 44.635 45.100 0.219 0.000 1.090 198 G HN 0.487 nan 8.290 nan 0.000 0.482 199 R N 1.530 122.129 120.500 0.165 0.000 2.522 199 R HA 0.398 4.739 4.340 0.001 0.000 0.284 199 R C 0.214 176.524 176.300 0.018 0.000 1.032 199 R CA 0.427 56.618 56.100 0.151 0.000 1.049 199 R CB 0.442 30.889 30.300 0.244 0.000 0.956 199 R HN 0.436 nan 8.270 nan 0.000 0.422 200 G N 3.076 111.816 108.800 -0.100 0.000 2.662 200 G HA2 0.260 4.220 3.960 0.001 0.000 0.302 200 G HA3 0.260 4.220 3.960 0.001 0.000 0.302 200 G C -1.739 173.118 174.900 -0.072 0.000 1.389 200 G CA -0.524 44.525 45.100 -0.084 0.000 0.998 200 G HN 0.593 nan 8.290 nan 0.000 0.502 201 Q N 0.658 120.443 119.800 -0.025 0.000 2.345 201 Q HA 0.765 5.106 4.340 0.001 0.000 0.268 201 Q C -0.642 175.350 176.000 -0.012 0.000 1.054 201 Q CA -0.917 54.879 55.803 -0.011 0.000 0.835 201 Q CB 2.194 30.936 28.738 0.005 0.000 1.339 201 Q HN 0.724 nan 8.270 nan 0.000 0.447 202 I N -0.265 120.320 120.570 0.025 0.000 2.994 202 I HA 0.613 4.783 4.170 0.001 0.000 0.306 202 I C -1.271 174.877 176.117 0.052 0.000 1.195 202 I CA -1.218 60.098 61.300 0.027 0.000 1.001 202 I CB 2.177 40.232 38.000 0.091 0.000 1.244 202 I HN 0.515 nan 8.210 nan 0.000 0.437 203 I N 2.976 123.569 120.570 0.039 0.000 2.465 203 I HA 0.436 4.606 4.170 0.001 0.000 0.291 203 I C -0.540 175.636 176.117 0.098 0.000 1.014 203 I CA -0.731 60.602 61.300 0.055 0.000 1.093 203 I CB 1.976 40.019 38.000 0.072 0.000 1.267 203 I HN 0.518 nan 8.210 nan 0.000 0.431 204 K N 5.262 125.733 120.400 0.118 0.000 2.235 204 K HA 0.660 4.980 4.320 0.001 0.000 0.266 204 K C -1.079 175.580 176.600 0.098 0.000 0.980 204 K CA -0.577 55.787 56.287 0.129 0.000 0.849 204 K CB 2.789 35.411 32.500 0.202 0.000 1.098 204 K HN 0.283 nan 8.250 nan 0.000 0.445 205 V N 1.703 121.666 119.914 0.083 0.000 3.001 205 V HA 0.164 4.285 4.120 0.001 0.000 0.314 205 V C -1.282 174.823 176.094 0.020 0.000 1.099 205 V CA -0.735 61.616 62.300 0.085 0.000 0.989 205 V CB 2.313 34.231 31.823 0.159 0.000 1.040 205 V HN 0.788 nan 8.190 nan 0.000 0.434 206 D N 3.314 123.728 120.400 0.023 0.000 2.499 206 D HA 0.616 5.257 4.640 0.001 0.000 0.225 206 D C -0.175 176.057 176.300 -0.112 0.000 1.124 206 D CA 0.106 54.095 54.000 -0.019 0.000 0.938 206 D CB 0.810 41.633 40.800 0.038 0.000 1.014 206 D HN 0.725 nan 8.370 nan 0.000 0.517 207 A N 4.802 127.409 122.820 -0.356 0.000 3.216 207 A HA 0.343 4.663 4.320 0.001 0.000 0.321 207 A C -1.654 175.330 177.584 -1.000 0.000 1.042 207 A CA -0.890 50.505 52.037 -1.070 0.000 0.838 207 A CB 0.774 19.140 19.000 -1.057 0.000 1.136 207 A HN 0.437 nan 8.150 nan 0.000 0.483 208 P HA -0.209 nan 4.420 nan 0.000 0.218 208 P C 1.162 178.408 177.300 -0.090 0.000 1.146 208 P CA 1.517 64.518 63.100 -0.165 0.000 0.813 208 P CB -0.264 31.458 31.700 0.037 0.000 0.778 209 W N -0.003 121.323 121.300 0.043 0.000 2.611 209 W HA 0.137 4.798 4.660 0.001 0.000 0.251 209 W C 0.531 177.080 176.519 0.051 0.000 1.265 209 W CA -0.377 56.992 57.345 0.041 0.000 1.295 209 W CB -1.582 27.898 29.460 0.034 0.000 1.129 209 W HN -0.264 nan 8.180 nan 0.000 0.630 210 L N 2.866 123.868 121.223 -0.368 0.000 2.385 210 L HA 0.180 4.521 4.340 0.001 0.000 0.281 210 L C 1.121 177.969 176.870 -0.035 0.000 1.106 210 L CA -0.091 54.648 54.840 -0.168 0.000 0.856 210 L CB 0.758 42.650 42.059 -0.279 0.000 1.186 210 L HN -0.130 nan 8.230 nan 0.000 0.453 211 K N 1.033 121.468 120.400 0.058 0.000 2.335 211 K HA 0.155 4.476 4.320 0.001 0.000 0.195 211 K C 0.182 176.835 176.600 0.088 0.000 1.058 211 K CA 0.387 56.718 56.287 0.072 0.000 0.988 211 K CB 0.345 32.901 32.500 0.092 0.000 0.880 211 K HN 0.432 nan 8.250 nan 0.000 0.513 212 N N 0.505 119.275 118.700 0.118 0.000 2.430 212 N HA 0.223 4.963 4.740 0.001 0.000 0.298 212 N C -0.604 174.982 175.510 0.126 0.000 1.130 212 N CA -0.607 52.497 53.050 0.089 0.000 0.894 212 N CB 0.919 39.508 38.487 0.171 0.000 1.209 212 N HN -0.062 nan 8.380 nan 0.000 0.503 213 F N -0.434 119.552 119.950 0.061 0.000 2.375 213 F HA 0.706 5.233 4.527 0.001 0.000 0.333 213 F C -0.215 175.642 175.800 0.095 0.000 1.104 213 F CA -0.924 57.102 58.000 0.043 0.000 1.149 213 F CB 0.485 39.475 39.000 -0.017 0.000 1.190 213 F HN 0.228 nan 8.300 nan 0.000 0.533 214 I N 4.674 125.436 120.570 0.319 0.000 2.497 214 I HA 0.349 4.519 4.170 0.001 0.000 0.284 214 I C -1.068 175.116 176.117 0.111 0.000 1.060 214 I CA -0.411 60.977 61.300 0.147 0.000 1.071 214 I CB 1.746 39.771 38.000 0.041 0.000 1.216 214 I HN 0.595 nan 8.210 nan 0.000 0.442 215 I N 5.653 126.255 120.570 0.053 0.000 2.382 215 I HA 0.271 4.442 4.170 0.001 0.000 0.285 215 I C 0.382 176.243 176.117 -0.426 0.000 1.007 215 I CA -0.431 60.812 61.300 -0.094 0.000 1.142 215 I CB 1.988 39.971 38.000 -0.028 0.000 1.289 215 I HN 0.552 nan 8.210 nan 0.000 0.453 216 T N 2.099 116.380 114.554 -0.455 0.000 2.909 216 T HA 0.450 4.800 4.350 0.001 0.000 0.286 216 T C -0.303 174.009 174.700 -0.647 0.000 1.002 216 T CA -0.595 61.127 62.100 -0.630 0.000 1.074 216 T CB 1.226 69.803 68.868 -0.485 0.000 0.984 216 T HN 0.382 nan 8.240 nan 0.000 0.495 217 H N 1.524 120.337 119.070 -0.428 0.000 2.529 217 H HA 0.422 4.978 4.556 0.001 0.000 0.348 217 H C -1.224 174.070 175.328 -0.056 0.000 1.079 217 H CA -0.631 55.248 56.048 -0.281 0.000 1.198 217 H CB 2.076 31.502 29.762 -0.560 0.000 1.521 217 H HN 0.713 nan 8.280 nan 0.000 0.514 218 D N 3.842 124.314 120.400 0.120 0.000 2.461 218 D HA 0.160 4.800 4.640 0.001 0.000 0.240 218 D C 1.016 177.381 176.300 0.109 0.000 1.094 218 D CA -0.471 53.603 54.000 0.122 0.000 0.868 218 D CB 0.799 41.654 40.800 0.092 0.000 1.062 218 D HN 0.439 nan 8.370 nan 0.000 0.530 219 L N 2.370 123.670 121.223 0.127 0.000 2.265 219 L HA -0.071 4.269 4.340 0.001 0.000 0.215 219 L C 1.927 178.825 176.870 0.045 0.000 1.117 219 L CA 0.723 55.617 54.840 0.090 0.000 0.782 219 L CB -0.128 41.989 42.059 0.096 0.000 0.914 219 L HN 0.452 nan 8.230 nan 0.000 0.441 220 E N 0.460 120.688 120.200 0.046 0.000 2.028 220 E HA -0.104 4.246 4.350 0.001 0.000 0.190 220 E C 2.136 178.745 176.600 0.015 0.000 0.984 220 E CA 0.846 57.262 56.400 0.026 0.000 0.800 220 E CB -0.048 29.670 29.700 0.030 0.000 0.758 220 E HN 0.439 nan 8.360 nan 0.000 0.448 221 R N 0.478 120.992 120.500 0.024 0.000 2.307 221 R HA 0.084 4.424 4.340 0.001 0.000 0.199 221 R C 0.733 177.029 176.300 -0.008 0.000 1.000 221 R CA 0.592 56.702 56.100 0.016 0.000 1.023 221 R CB 0.202 30.524 30.300 0.037 0.000 0.908 221 R HN 0.182 nan 8.270 nan 0.000 0.473 222 G N 1.511 110.300 108.800 -0.018 0.000 2.746 222 G HA2 -0.255 3.705 3.960 0.001 0.000 0.685 222 G HA3 -0.255 3.705 3.960 0.001 0.000 0.685 222 G C -0.291 174.569 174.900 -0.068 0.000 1.350 222 G CA -0.690 44.363 45.100 -0.078 0.000 0.837 222 G HN 0.228 nan 8.290 nan 0.000 0.564 223 I N 0.913 121.382 120.570 -0.168 0.000 2.775 223 I HA 0.195 4.366 4.170 0.001 0.000 0.290 223 I C 1.359 177.474 176.117 -0.004 0.000 1.203 223 I CA 0.693 61.858 61.300 -0.224 0.000 1.433 223 I CB -0.018 37.698 38.000 -0.473 0.000 1.354 223 I HN 0.957 nan 8.210 nan 0.000 0.579 224 Y N 3.343 123.808 120.300 0.275 0.000 4.851 224 Y HA -0.286 4.264 4.550 0.001 0.000 0.235 224 Y C 0.761 176.828 175.900 0.277 0.000 0.998 224 Y CA 0.445 58.741 58.100 0.327 0.000 1.980 224 Y CB -2.443 36.266 38.460 0.415 0.000 1.561 224 Y HN 0.621 nan 8.280 nan 0.000 0.585 225 N N 0.498 119.369 118.700 0.285 0.000 2.714 225 N HA 0.318 5.058 4.740 0.001 0.000 0.298 225 N C -0.335 175.249 175.510 0.123 0.000 1.298 225 N CA 0.396 53.559 53.050 0.188 0.000 1.007 225 N CB 0.880 39.442 38.487 0.126 0.000 1.318 225 N HN 0.173 nan 8.380 nan 0.000 0.516 226 S N 0.446 116.226 115.700 0.134 0.000 2.556 226 S HA 0.485 4.955 4.470 0.001 0.000 0.271 226 S C -2.697 171.925 174.600 0.038 0.000 1.135 226 S CA -0.987 57.256 58.200 0.070 0.000 0.858 226 S CB 2.247 65.467 63.200 0.034 0.000 1.114 226 S HN 0.069 nan 8.310 nan 0.000 0.468 227 P HA 0.294 nan 4.420 nan 0.000 0.271 227 P C -1.632 175.651 177.300 -0.027 0.000 1.216 227 P CA 0.021 63.063 63.100 -0.097 0.000 0.776 227 P CB 0.080 31.741 31.700 -0.065 0.000 0.881 228 Y N 0.351 120.619 120.300 -0.054 0.000 2.544 228 Y HA 0.734 5.284 4.550 0.001 0.000 0.342 228 Y C -1.300 174.576 175.900 -0.040 0.000 1.062 228 Y CA -1.757 56.306 58.100 -0.061 0.000 1.023 228 Y CB 0.932 39.353 38.460 -0.065 0.000 1.308 228 Y HN 0.140 nan 8.280 nan 0.000 0.457 229 I N 4.752 125.466 120.570 0.239 0.000 2.447 229 I HA 0.418 4.588 4.170 0.001 0.000 0.287 229 I C -1.230 175.004 176.117 0.195 0.000 1.023 229 I CA -0.753 60.641 61.300 0.156 0.000 1.083 229 I CB 1.745 39.791 38.000 0.078 0.000 1.245 229 I HN 0.481 nan 8.210 nan 0.000 0.434 230 I N 8.272 128.939 120.570 0.161 0.000 2.448 230 I HA 0.321 4.492 4.170 0.001 0.000 0.281 230 I C -2.390 173.762 176.117 0.058 0.000 1.027 230 I CA -2.409 58.951 61.300 0.100 0.000 1.111 230 I CB 1.373 39.367 38.000 -0.009 0.000 1.236 230 I HN 0.221 nan 8.210 nan 0.000 0.452 231 P HA 0.206 nan 4.420 nan 0.000 0.271 231 P C 0.135 177.438 177.300 0.006 0.000 1.220 231 P CA 0.276 63.387 63.100 0.019 0.000 0.768 231 P CB 1.594 33.311 31.700 0.028 0.000 0.848 232 G N 1.807 110.598 108.800 -0.015 0.000 2.820 232 G HA2 0.325 4.285 3.960 0.001 0.000 0.291 232 G HA3 0.325 4.285 3.960 0.001 0.000 0.291 232 G C 0.736 175.620 174.900 -0.028 0.000 1.323 232 G CA -0.750 44.334 45.100 -0.027 0.000 1.055 232 G HN 0.275 nan 8.290 nan 0.000 0.520 233 L N -0.308 120.894 121.223 -0.036 0.000 2.151 233 L HA -0.104 4.237 4.340 0.001 0.000 0.215 233 L C 2.133 178.989 176.870 -0.024 0.000 1.084 233 L CA 2.472 57.292 54.840 -0.034 0.000 0.764 233 L CB -0.382 41.653 42.059 -0.040 0.000 0.891 233 L HN 0.829 nan 8.230 nan 0.000 0.435 234 Q N -3.474 116.313 119.800 -0.023 0.000 2.171 234 Q HA 0.586 4.927 4.340 0.001 0.000 0.243 234 Q C -0.488 175.500 176.000 -0.019 0.000 0.781 234 Q CA 0.290 56.082 55.803 -0.018 0.000 1.009 234 Q CB 0.033 28.765 28.738 -0.010 0.000 1.340 234 Q HN 0.083 nan 8.270 nan 0.000 0.378 235 A N 0.050 122.854 122.820 -0.027 0.000 2.583 235 A HA 0.622 4.943 4.320 0.001 0.000 0.292 235 A C -1.548 176.017 177.584 -0.031 0.000 1.045 235 A CA -0.523 51.499 52.037 -0.025 0.000 0.672 235 A CB 1.548 20.549 19.000 0.003 0.000 1.283 235 A HN 0.179 nan 8.150 nan 0.000 0.419 236 V N 1.246 121.137 119.914 -0.038 0.000 2.459 236 V HA 0.616 4.737 4.120 0.001 0.000 0.295 236 V C 0.183 176.288 176.094 0.018 0.000 1.029 236 V CA -0.381 61.901 62.300 -0.029 0.000 0.874 236 V CB 1.789 33.560 31.823 -0.087 0.000 0.985 236 V HN 0.910 nan 8.190 nan 0.000 0.438 237 T N 6.377 120.958 114.554 0.045 0.000 2.771 237 T HA 0.582 4.932 4.350 0.001 0.000 0.291 237 T C -0.493 174.259 174.700 0.087 0.000 0.954 237 T CA -0.233 61.917 62.100 0.083 0.000 1.045 237 T CB 0.722 69.656 68.868 0.111 0.000 0.917 237 T HN 0.204 nan 8.240 nan 0.000 0.484 238 L N 3.310 124.548 121.223 0.025 0.000 2.322 238 L HA 0.817 5.158 4.340 0.001 0.000 0.281 238 L C 0.622 177.345 176.870 -0.245 0.000 1.014 238 L CA 0.140 54.931 54.840 -0.080 0.000 0.815 238 L CB 1.497 43.543 42.059 -0.022 0.000 1.247 238 L HN 0.878 nan 8.230 nan 0.000 0.421 239 G N 0.463 108.867 108.800 -0.659 0.000 2.721 239 G HA2 0.598 4.558 3.960 0.001 0.000 0.296 239 G HA3 0.598 4.558 3.960 0.001 0.000 0.296 239 G C -0.324 174.048 174.900 -0.881 0.000 1.383 239 G CA -0.038 44.525 45.100 -0.895 0.000 0.788 239 G HN 0.765 nan 8.290 nan 0.000 0.500 240 G N -1.112 107.378 108.800 -0.517 0.000 4.755 240 G HA2 0.486 4.447 3.960 0.001 0.000 0.220 240 G HA3 0.486 4.447 3.960 0.001 0.000 0.220 240 G C 0.028 174.940 174.900 0.019 0.000 0.675 240 G CA 1.072 46.057 45.100 -0.192 0.000 1.040 240 G HN 1.563 nan 8.290 nan 0.000 0.727 241 T N -1.881 112.711 114.554 0.063 0.000 2.893 241 T HA 0.747 5.098 4.350 0.001 0.000 0.293 241 T C -1.652 173.190 174.700 0.237 0.000 1.027 241 T CA -1.096 61.088 62.100 0.141 0.000 0.988 241 T CB 2.661 71.584 68.868 0.090 0.000 1.043 241 T HN 0.584 nan 8.240 nan 0.000 0.461 242 F N 2.511 122.525 119.950 0.108 0.000 2.902 242 F HA 0.445 4.972 4.527 0.001 0.000 0.368 242 F C -1.029 174.811 175.800 0.067 0.000 1.202 242 F CA -1.278 56.790 58.000 0.113 0.000 1.109 242 F CB 1.682 40.779 39.000 0.162 0.000 1.418 242 F HN 0.724 nan 8.300 nan 0.000 0.527 243 Q N 4.913 124.955 119.800 0.403 0.000 2.425 243 Q HA 0.508 4.849 4.340 0.001 0.000 0.254 243 Q C -0.735 175.378 176.000 0.188 0.000 1.032 243 Q CA -0.767 55.168 55.803 0.221 0.000 0.798 243 Q CB 2.528 31.356 28.738 0.150 0.000 1.210 243 Q HN 0.328 nan 8.270 nan 0.000 0.491 244 V N 1.837 121.825 119.914 0.122 0.000 2.508 244 V HA 0.406 4.526 4.120 0.001 0.000 0.281 244 V C 1.324 177.409 176.094 -0.015 0.000 1.041 244 V CA 0.983 63.315 62.300 0.053 0.000 1.016 244 V CB 0.611 32.434 31.823 -0.000 0.000 0.984 244 V HN 1.108 nan 8.190 nan 0.000 0.478 245 G N 4.132 112.871 108.800 -0.101 0.000 2.232 245 G HA2 -0.239 3.721 3.960 0.001 0.000 0.226 245 G HA3 -0.239 3.721 3.960 0.001 0.000 0.226 245 G C 0.333 175.156 174.900 -0.128 0.000 0.996 245 G CA 0.088 45.126 45.100 -0.103 0.000 0.626 245 G HN 0.704 nan 8.290 nan 0.000 0.509 246 N N 0.144 118.782 118.700 -0.104 0.000 2.430 246 N HA 0.357 5.097 4.740 0.001 0.000 0.265 246 N C 0.377 175.801 175.510 -0.143 0.000 1.100 246 N CA -0.500 52.544 53.050 -0.011 0.000 0.961 246 N CB 0.324 38.867 38.487 0.093 0.000 1.075 246 N HN 0.374 nan 8.380 nan 0.000 0.478 247 W N 1.628 122.898 121.300 -0.051 0.000 3.220 247 W HA 0.217 4.878 4.660 0.001 0.000 0.328 247 W C 0.528 177.102 176.519 0.090 0.000 1.205 247 W CA -0.668 56.514 57.345 -0.272 0.000 1.773 247 W CB 0.048 29.358 29.460 -0.250 0.000 1.086 247 W HN 0.516 nan 8.180 nan 0.000 0.622 248 N N 2.456 121.404 118.700 0.413 0.000 2.418 248 N HA -0.126 4.615 4.740 0.001 0.000 0.277 248 N C 1.196 177.019 175.510 0.520 0.000 1.317 248 N CA 0.790 54.066 53.050 0.377 0.000 0.922 248 N CB 0.508 39.141 38.487 0.243 0.000 1.194 248 N HN 0.460 nan 8.380 nan 0.000 0.485 249 E N 3.275 123.787 120.200 0.520 0.000 2.502 249 E HA 0.024 4.375 4.350 0.001 0.000 0.194 249 E C 0.042 176.755 176.600 0.188 0.000 1.062 249 E CA 0.250 56.912 56.400 0.437 0.000 0.867 249 E CB 0.075 30.056 29.700 0.469 0.000 0.888 249 E HN 0.540 nan 8.360 nan 0.000 0.510 250 I N 2.087 122.755 120.570 0.164 0.000 2.498 250 I HA 0.136 4.307 4.170 0.001 0.000 0.301 250 I C 0.048 176.206 176.117 0.067 0.000 0.984 250 I CA -1.220 60.139 61.300 0.098 0.000 1.204 250 I CB 1.134 39.187 38.000 0.088 0.000 1.362 250 I HN -0.064 nan 8.210 nan 0.000 0.471 251 N N 4.081 122.803 118.700 0.037 0.000 2.411 251 N HA -0.050 4.690 4.740 0.001 0.000 0.265 251 N C -0.395 175.134 175.510 0.031 0.000 1.266 251 N CA 0.327 53.389 53.050 0.022 0.000 0.889 251 N CB 0.026 38.507 38.487 -0.010 0.000 1.069 251 N HN 0.453 nan 8.380 nan 0.000 0.476 252 N N 3.305 122.033 118.700 0.047 0.000 2.426 252 N HA 0.127 4.867 4.740 0.001 0.000 0.257 252 N C 1.157 176.703 175.510 0.059 0.000 1.002 252 N CA -0.495 52.587 53.050 0.053 0.000 0.942 252 N CB 0.430 38.956 38.487 0.066 0.000 1.112 252 N HN 0.302 nan 8.380 nan 0.000 0.499 253 I N 2.537 123.128 120.570 0.034 0.000 2.315 253 I HA -0.281 3.889 4.170 0.001 0.000 0.251 253 I C 2.115 178.283 176.117 0.085 0.000 1.125 253 I CA 1.178 62.496 61.300 0.030 0.000 1.392 253 I CB -0.839 37.149 38.000 -0.020 0.000 1.065 253 I HN 0.765 nan 8.210 nan 0.000 0.424 254 Q N 0.924 120.766 119.800 0.070 0.000 2.014 254 Q HA -0.253 4.088 4.340 0.001 0.000 0.207 254 Q C 1.674 177.728 176.000 0.090 0.000 0.993 254 Q CA 2.261 58.108 55.803 0.073 0.000 0.850 254 Q CB -0.028 28.747 28.738 0.061 0.000 0.916 254 Q HN 0.461 nan 8.270 nan 0.000 0.417 255 D N -0.736 119.716 120.400 0.087 0.000 2.144 255 D HA -0.178 4.462 4.640 0.001 0.000 0.199 255 D C 1.835 178.191 176.300 0.093 0.000 0.984 255 D CA 1.508 55.555 54.000 0.077 0.000 0.834 255 D CB -0.513 40.325 40.800 0.063 0.000 0.955 255 D HN 0.527 nan 8.370 nan 0.000 0.465 256 H N 1.325 120.411 119.070 0.026 0.000 2.353 256 H HA -0.117 4.439 4.556 0.001 0.000 0.298 256 H C 1.650 177.030 175.328 0.086 0.000 1.103 256 H CA 2.060 58.128 56.048 0.033 0.000 1.293 256 H CB 0.177 29.932 29.762 -0.011 0.000 1.372 256 H HN -0.034 nan 8.280 nan 0.000 0.501 257 N N -0.583 118.247 118.700 0.218 0.000 2.216 257 N HA -0.095 4.645 4.740 0.001 0.000 0.183 257 N C 1.856 177.429 175.510 0.106 0.000 1.017 257 N CA 1.554 54.716 53.050 0.187 0.000 0.861 257 N CB -0.581 38.014 38.487 0.180 0.000 0.986 257 N HN 0.406 nan 8.380 nan 0.000 0.428 258 T N 1.911 116.508 114.554 0.071 0.000 2.708 258 T HA 0.010 4.360 4.350 0.001 0.000 0.266 258 T C 2.112 176.814 174.700 0.004 0.000 1.037 258 T CA 0.750 62.874 62.100 0.039 0.000 1.146 258 T CB -0.182 68.707 68.868 0.036 0.000 0.865 258 T HN 0.141 nan 8.240 nan 0.000 0.435 259 I N -0.129 120.430 120.570 -0.018 0.000 2.113 259 I HA -0.179 3.992 4.170 0.001 0.000 0.238 259 I C 2.501 178.587 176.117 -0.052 0.000 1.070 259 I CA 1.412 62.671 61.300 -0.069 0.000 1.332 259 I CB -0.369 37.577 38.000 -0.091 0.000 1.044 259 I HN 0.438 nan 8.210 nan 0.000 0.402 260 W N 2.228 123.388 121.300 -0.233 0.000 2.333 260 W HA -0.278 4.382 4.660 0.001 0.000 0.316 260 W C 2.428 178.888 176.519 -0.098 0.000 1.215 260 W CA 2.178 59.399 57.345 -0.205 0.000 1.278 260 W CB -0.197 29.067 29.460 -0.326 0.000 1.154 260 W HN 0.269 nan 8.180 nan 0.000 0.486 261 E N -0.309 119.893 120.200 0.004 0.000 2.110 261 E HA -0.134 4.216 4.350 0.001 0.000 0.193 261 E C 2.330 178.871 176.600 -0.098 0.000 0.988 261 E CA 1.627 58.001 56.400 -0.043 0.000 0.804 261 E CB -0.681 29.053 29.700 0.057 0.000 0.745 261 E HN 0.257 nan 8.360 nan 0.000 0.458 262 G N 0.076 108.828 108.800 -0.081 0.000 2.403 262 G HA2 -0.229 3.731 3.960 0.001 0.000 0.216 262 G HA3 -0.229 3.731 3.960 0.001 0.000 0.216 262 G C 1.650 176.489 174.900 -0.102 0.000 1.154 262 G CA 0.767 45.828 45.100 -0.065 0.000 0.784 262 G HN 0.371 nan 8.290 nan 0.000 0.538 263 C N -0.109 119.082 119.300 -0.183 0.000 2.466 263 C HA 0.012 4.472 4.460 0.001 0.000 0.278 263 C C 3.039 177.873 174.990 -0.259 0.000 1.288 263 C CA 0.460 59.351 59.018 -0.211 0.000 1.722 263 C CB -1.054 26.534 27.740 -0.252 0.000 2.017 263 C HN 0.561 nan 8.230 nan 0.000 0.488 264 C N 0.224 119.275 119.300 -0.415 0.000 2.432 264 C HA -0.077 4.383 4.460 0.001 0.000 0.280 264 C C 2.858 177.749 174.990 -0.164 0.000 1.353 264 C CA 0.907 59.705 59.018 -0.365 0.000 1.766 264 C CB -1.520 25.917 27.740 -0.504 0.000 1.924 264 C HN 0.619 nan 8.230 nan 0.000 0.509 265 R N 0.273 120.703 120.500 -0.117 0.000 2.090 265 R HA 0.011 4.351 4.340 0.001 0.000 0.228 265 R C 2.179 178.482 176.300 0.005 0.000 1.110 265 R CA 0.960 57.035 56.100 -0.042 0.000 0.973 265 R CB -0.269 30.018 30.300 -0.023 0.000 0.869 265 R HN 0.471 nan 8.270 nan 0.000 0.440 266 L N 0.254 121.486 121.223 0.015 0.000 2.056 266 L HA -0.069 4.272 4.340 0.001 0.000 0.207 266 L C 0.198 177.114 176.870 0.077 0.000 1.078 266 L CA 1.178 56.071 54.840 0.088 0.000 0.749 266 L CB 0.135 42.230 42.059 0.060 0.000 0.901 266 L HN 0.138 nan 8.230 nan 0.000 0.433 267 E N -1.134 119.074 120.200 0.013 0.000 2.675 267 E HA 0.208 4.559 4.350 0.001 0.000 0.236 267 E C -1.999 174.598 176.600 -0.004 0.000 1.059 267 E CA -2.302 54.115 56.400 0.030 0.000 0.775 267 E CB 1.247 30.973 29.700 0.044 0.000 1.356 267 E HN -0.059 nan 8.360 nan 0.000 0.403 268 P HA -0.166 nan 4.420 nan 0.000 0.218 268 P C 1.009 178.323 177.300 0.023 0.000 1.146 268 P CA 1.592 64.685 63.100 -0.011 0.000 0.813 268 P CB 0.166 31.860 31.700 -0.010 0.000 0.778 269 T N -3.766 110.839 114.554 0.084 0.000 3.051 269 T HA -0.077 4.274 4.350 0.001 0.000 0.269 269 T C 1.586 176.463 174.700 0.296 0.000 1.127 269 T CA 0.443 62.633 62.100 0.150 0.000 1.107 269 T CB -0.904 68.104 68.868 0.233 0.000 0.898 269 T HN -0.111 nan 8.240 nan 0.000 0.517 270 L N 2.192 123.516 121.223 0.169 0.000 2.265 270 L HA 0.044 4.385 4.340 0.001 0.000 0.215 270 L C 2.542 179.490 176.870 0.130 0.000 1.117 270 L CA 1.369 56.263 54.840 0.091 0.000 0.782 270 L CB -0.809 41.112 42.059 -0.230 0.000 0.914 270 L HN 0.545 nan 8.230 nan 0.000 0.441 271 K N -1.452 119.015 120.400 0.112 0.000 2.160 271 K HA -0.194 4.126 4.320 0.001 0.000 0.206 271 K C 0.948 177.707 176.600 0.265 0.000 1.047 271 K CA 1.836 58.243 56.287 0.200 0.000 0.930 271 K CB -0.375 32.196 32.500 0.118 0.000 0.720 271 K HN 0.267 nan 8.250 nan 0.000 0.450 272 D N 1.059 121.607 120.400 0.247 0.000 2.340 272 D HA 0.114 4.754 4.640 0.001 0.000 0.220 272 D C 0.342 176.866 176.300 0.374 0.000 1.039 272 D CA 0.359 54.502 54.000 0.238 0.000 0.866 272 D CB 0.304 41.159 40.800 0.092 0.000 0.913 272 D HN 0.400 nan 8.370 nan 0.000 0.523 273 A N 1.104 124.199 122.820 0.458 0.000 2.445 273 A HA 0.155 4.475 4.320 0.001 0.000 0.242 273 A C 0.516 178.283 177.584 0.305 0.000 1.075 273 A CA -0.073 52.202 52.037 0.396 0.000 0.777 273 A CB 0.546 19.735 19.000 0.315 0.000 1.013 273 A HN -0.029 nan 8.150 nan 0.000 0.493 274 K N 2.676 123.198 120.400 0.203 0.000 2.235 274 K HA 0.488 4.808 4.320 0.001 0.000 0.266 274 K C -0.925 175.727 176.600 0.087 0.000 0.980 274 K CA -0.424 55.937 56.287 0.123 0.000 0.849 274 K CB 0.567 33.125 32.500 0.097 0.000 1.098 274 K HN 0.662 nan 8.250 nan 0.000 0.445 275 I N 5.165 125.750 120.570 0.025 0.000 2.452 275 I HA -0.040 4.130 4.170 0.001 0.000 0.287 275 I C 1.026 177.144 176.117 0.001 0.000 1.079 275 I CA -0.307 60.991 61.300 -0.003 0.000 1.387 275 I CB 1.274 39.211 38.000 -0.105 0.000 1.404 275 I HN 0.517 nan 8.210 nan 0.000 0.522 276 V N 5.364 125.293 119.914 0.024 0.000 2.949 276 V HA 0.315 4.436 4.120 0.001 0.000 0.245 276 V C 0.883 176.986 176.094 0.014 0.000 1.086 276 V CA 0.730 63.049 62.300 0.032 0.000 1.097 276 V CB 0.323 32.182 31.823 0.060 0.000 0.762 276 V HN 0.957 nan 8.190 nan 0.000 0.470 277 G N -0.649 108.138 108.800 -0.022 0.000 2.579 277 G HA2 0.501 4.461 3.960 0.001 0.000 0.292 277 G HA3 0.501 4.461 3.960 0.001 0.000 0.292 277 G C -1.862 172.800 174.900 -0.397 0.000 1.484 277 G CA -0.441 44.526 45.100 -0.221 0.000 0.813 277 G HN -0.100 nan 8.290 nan 0.000 0.515 278 E N 0.057 119.848 120.200 -0.682 0.000 2.199 278 E HA 0.565 4.915 4.350 0.001 0.000 0.265 278 E C -1.417 174.731 176.600 -0.754 0.000 0.882 278 E CA -0.373 55.746 56.400 -0.468 0.000 0.759 278 E CB 2.277 31.855 29.700 -0.204 0.000 1.148 278 E HN 0.434 nan 8.360 nan 0.000 0.412 279 Y N -0.188 120.115 120.300 0.006 0.000 2.581 279 Y HA 0.429 4.980 4.550 0.001 0.000 0.345 279 Y C 0.144 176.017 175.900 -0.044 0.000 1.036 279 Y CA -0.749 57.344 58.100 -0.012 0.000 1.042 279 Y CB 2.375 40.825 38.460 -0.017 0.000 1.289 279 Y HN 0.161 nan 8.280 nan 0.000 0.471 280 T N 1.027 115.636 114.554 0.092 0.000 2.886 280 T HA 0.757 5.107 4.350 0.001 0.000 0.292 280 T C -0.455 174.117 174.700 -0.213 0.000 1.012 280 T CA -0.872 61.180 62.100 -0.079 0.000 0.982 280 T CB 1.688 70.492 68.868 -0.108 0.000 1.018 280 T HN 0.971 nan 8.240 nan 0.000 0.451 281 G N 1.185 109.776 108.800 -0.348 0.000 2.690 281 G HA2 0.681 4.641 3.960 0.001 0.000 0.293 281 G HA3 0.681 4.641 3.960 0.001 0.000 0.293 281 G C -1.827 172.732 174.900 -0.568 0.000 1.399 281 G CA -0.682 44.163 45.100 -0.425 0.000 0.890 281 G HN 0.494 nan 8.290 nan 0.000 0.485 282 F N 0.926 120.803 119.950 -0.123 0.000 2.361 282 F HA 0.497 5.024 4.527 0.001 0.000 0.364 282 F C 1.011 176.638 175.800 -0.288 0.000 1.117 282 F CA -0.887 56.953 58.000 -0.266 0.000 1.071 282 F CB 1.634 40.369 39.000 -0.442 0.000 1.188 282 F HN 0.090 nan 8.300 nan 0.000 0.464 283 R N 4.496 124.928 120.500 -0.113 0.000 2.449 283 R HA 0.156 4.496 4.340 0.001 0.000 0.296 283 R C -2.269 173.977 176.300 -0.090 0.000 1.047 283 R CA -1.496 54.520 56.100 -0.139 0.000 1.018 283 R CB 0.124 30.277 30.300 -0.245 0.000 0.962 283 R HN 0.287 nan 8.270 nan 0.000 0.428 284 P HA -0.003 nan 4.420 nan 0.000 0.249 284 P C -0.283 177.023 177.300 0.009 0.000 1.737 284 P CA 0.046 63.115 63.100 -0.052 0.000 1.128 284 P CB 0.142 31.850 31.700 0.015 0.000 1.942 285 V N 4.515 124.450 119.914 0.035 0.000 2.637 285 V HA 0.200 4.321 4.120 0.001 0.000 0.296 285 V C 1.011 177.161 176.094 0.093 0.000 1.046 285 V CA 0.330 62.697 62.300 0.112 0.000 1.066 285 V CB -0.097 31.824 31.823 0.162 0.000 0.968 285 V HN 0.477 nan 8.190 nan 0.000 0.483 286 R N 3.506 124.075 120.500 0.115 0.000 2.604 286 R HA 0.313 4.653 4.340 0.001 0.000 0.261 286 R C -2.317 174.055 176.300 0.121 0.000 1.080 286 R CA -1.271 54.889 56.100 0.101 0.000 0.917 286 R CB 2.408 32.757 30.300 0.081 0.000 1.252 286 R HN 0.398 nan 8.270 nan 0.000 0.456 287 P HA -0.080 nan 4.420 nan 0.000 0.222 287 P C -0.661 176.705 177.300 0.110 0.000 1.147 287 P CA 1.094 64.253 63.100 0.099 0.000 0.790 287 P CB 0.385 32.122 31.700 0.062 0.000 0.780 288 Q N -2.148 117.707 119.800 0.093 0.000 2.435 288 Q HA 0.353 4.694 4.340 0.001 0.000 0.282 288 Q C -1.398 174.635 176.000 0.056 0.000 1.020 288 Q CA -0.957 54.901 55.803 0.092 0.000 0.820 288 Q CB 2.805 31.573 28.738 0.051 0.000 1.436 288 Q HN -0.348 nan 8.270 nan 0.000 0.395 289 V N 2.033 121.999 119.914 0.087 0.000 2.555 289 V HA 0.184 4.304 4.120 0.001 0.000 0.286 289 V C 0.165 176.183 176.094 -0.127 0.000 1.044 289 V CA 0.135 62.392 62.300 -0.072 0.000 1.026 289 V CB 0.943 32.787 31.823 0.034 0.000 0.981 289 V HN 0.555 nan 8.190 nan 0.000 0.480 290 R N 4.694 124.980 120.500 -0.357 0.000 2.220 290 R HA 0.430 4.770 4.340 0.001 0.000 0.340 290 R C -1.239 174.888 176.300 -0.289 0.000 1.076 290 R CA -0.568 55.305 56.100 -0.377 0.000 0.920 290 R CB 0.332 30.205 30.300 -0.712 0.000 1.062 290 R HN 0.490 nan 8.270 nan 0.000 0.469 291 L N 5.552 126.723 121.223 -0.088 0.000 2.471 291 L HA 0.393 4.733 4.340 0.001 0.000 0.263 291 L C -1.425 175.468 176.870 0.038 0.000 0.985 291 L CA -0.156 54.666 54.840 -0.029 0.000 0.868 291 L CB 1.136 43.156 42.059 -0.065 0.000 1.203 291 L HN 0.821 nan 8.230 nan 0.000 0.429 292 E N 3.287 123.520 120.200 0.054 0.000 2.409 292 E HA 0.527 4.878 4.350 0.001 0.000 0.280 292 E C -1.336 175.308 176.600 0.073 0.000 1.079 292 E CA -1.142 55.297 56.400 0.065 0.000 0.840 292 E CB 1.409 31.144 29.700 0.059 0.000 1.309 292 E HN 0.425 nan 8.360 nan 0.000 0.447 293 R N 0.325 120.848 120.500 0.038 0.000 2.528 293 R HA 0.493 4.833 4.340 0.001 0.000 0.271 293 R C -0.532 175.778 176.300 0.018 0.000 1.056 293 R CA -0.562 55.538 56.100 -0.000 0.000 1.117 293 R CB 1.140 31.427 30.300 -0.023 0.000 1.085 293 R HN 0.630 nan 8.270 nan 0.000 0.530 294 E N 1.074 121.255 120.200 -0.031 0.000 2.343 294 E HA 0.045 4.395 4.350 0.001 0.000 0.286 294 E C -1.487 175.055 176.600 -0.097 0.000 0.915 294 E CA -0.573 55.815 56.400 -0.019 0.000 0.784 294 E CB 1.633 31.380 29.700 0.079 0.000 1.251 294 E HN 0.229 nan 8.360 nan 0.000 0.407 295 Q N 3.749 123.497 119.800 -0.086 0.000 2.235 295 Q HA 0.456 4.796 4.340 0.001 0.000 0.250 295 Q C -1.154 174.753 176.000 -0.154 0.000 0.909 295 Q CA -0.375 55.352 55.803 -0.127 0.000 0.910 295 Q CB 1.215 29.895 28.738 -0.097 0.000 1.223 295 Q HN 0.595 nan 8.270 nan 0.000 0.432 296 L N 4.519 125.584 121.223 -0.264 0.000 2.376 296 L HA 0.433 4.773 4.340 0.001 0.000 0.275 296 L C 1.095 177.650 176.870 -0.524 0.000 0.987 296 L CA -0.773 53.819 54.840 -0.413 0.000 0.828 296 L CB 1.641 43.317 42.059 -0.638 0.000 1.249 296 L HN 0.450 nan 8.230 nan 0.000 0.409 297 R N 2.550 122.871 120.500 -0.298 0.000 2.054 297 R HA 0.110 4.450 4.340 0.001 0.000 0.223 297 R C 0.613 176.889 176.300 -0.039 0.000 1.176 297 R CA 0.729 56.745 56.100 -0.140 0.000 0.934 297 R CB -0.333 29.971 30.300 0.008 0.000 0.828 297 R HN 0.618 nan 8.270 nan 0.000 0.441 298 F N -0.898 119.061 119.950 0.014 0.000 2.973 298 F HA -0.172 4.356 4.527 0.001 0.000 0.299 298 F C 0.828 176.634 175.800 0.010 0.000 0.737 298 F CA 1.188 59.198 58.000 0.017 0.000 1.151 298 F CB -2.431 36.581 39.000 0.021 0.000 1.440 298 F HN 0.491 nan 8.300 nan 0.000 0.367 299 G N 0.336 109.240 108.800 0.173 0.000 3.144 299 G HA2 0.155 4.116 3.960 0.001 0.000 0.247 299 G HA3 0.155 4.116 3.960 0.001 0.000 0.247 299 G C 0.516 175.464 174.900 0.079 0.000 0.899 299 G CA 0.978 46.136 45.100 0.096 0.000 0.822 299 G HN 1.887 nan 8.290 nan 0.000 0.362 300 S N 0.086 115.812 115.700 0.043 0.000 3.476 300 S HA -0.247 4.224 4.470 0.001 0.000 0.309 300 S C 1.715 176.334 174.600 0.031 0.000 1.222 300 S CA 2.276 60.492 58.200 0.026 0.000 0.922 300 S CB -1.309 61.907 63.200 0.027 0.000 1.023 300 S HN 2.156 nan 8.310 nan 0.000 0.591 301 S N 0.096 115.819 115.700 0.037 0.000 2.604 301 S HA 0.245 4.715 4.470 0.001 0.000 0.235 301 S C 0.271 174.817 174.600 -0.090 0.000 1.043 301 S CA -0.041 58.178 58.200 0.031 0.000 0.997 301 S CB 0.162 63.473 63.200 0.184 0.000 0.956 301 S HN 0.659 nan 8.310 nan 0.000 0.535 302 N N 3.914 122.541 118.700 -0.122 0.000 3.096 302 N HA -0.106 4.634 4.740 0.001 0.000 0.305 302 N C -0.585 174.805 175.510 -0.199 0.000 1.112 302 N CA 0.727 53.671 53.050 -0.177 0.000 0.852 302 N CB -0.676 37.744 38.487 -0.113 0.000 0.946 302 N HN 0.325 nan 8.380 nan 0.000 0.628 303 T N 0.982 115.357 114.554 -0.298 0.000 2.889 303 T HA 0.196 4.546 4.350 0.001 0.000 0.291 303 T C 0.424 174.982 174.700 -0.237 0.000 0.995 303 T CA -0.612 61.343 62.100 -0.242 0.000 1.092 303 T CB 1.372 70.088 68.868 -0.253 0.000 0.954 303 T HN 0.111 nan 8.240 nan 0.000 0.506 304 E N 1.957 122.047 120.200 -0.183 0.000 2.174 304 E HA 0.425 4.776 4.350 0.001 0.000 0.282 304 E C -0.882 175.597 176.600 -0.202 0.000 0.992 304 E CA -0.404 55.891 56.400 -0.176 0.000 0.803 304 E CB 1.842 31.456 29.700 -0.143 0.000 1.090 304 E HN 0.289 nan 8.360 nan 0.000 0.396 305 V N 5.315 125.073 119.914 -0.259 0.000 2.487 305 V HA 0.425 4.546 4.120 0.001 0.000 0.298 305 V C 0.024 175.906 176.094 -0.353 0.000 1.028 305 V CA -0.636 61.431 62.300 -0.389 0.000 0.860 305 V CB 1.518 32.942 31.823 -0.665 0.000 0.991 305 V HN 0.512 nan 8.190 nan 0.000 0.427 306 I N 4.613 124.999 120.570 -0.305 0.000 2.355 306 I HA 0.446 4.617 4.170 0.001 0.000 0.288 306 I C -0.275 175.703 176.117 -0.232 0.000 0.999 306 I CA -0.487 60.699 61.300 -0.190 0.000 1.163 306 I CB 1.210 39.173 38.000 -0.063 0.000 1.316 306 I HN 0.640 nan 8.210 nan 0.000 0.454 307 H N 4.604 123.673 119.070 -0.002 0.000 2.505 307 H HA 0.416 4.973 4.556 0.001 0.000 0.351 307 H C 0.001 175.323 175.328 -0.010 0.000 1.151 307 H CA -0.294 55.783 56.048 0.048 0.000 1.339 307 H CB 0.871 30.647 29.762 0.024 0.000 1.483 307 H HN 0.443 nan 8.280 nan 0.000 0.558 308 N N 1.840 120.643 118.700 0.171 0.000 3.111 308 N HA 0.044 4.784 4.740 0.001 0.000 0.200 308 N C -2.068 173.609 175.510 0.278 0.000 1.464 308 N CA -0.479 52.635 53.050 0.106 0.000 0.758 308 N CB -0.117 38.434 38.487 0.107 0.000 1.548 308 N HN 0.575 nan 8.380 nan 0.000 0.595 309 Y N -1.161 119.178 120.300 0.065 0.000 2.705 309 Y HA 0.743 5.293 4.550 0.001 0.000 0.332 309 Y C 0.706 176.462 175.900 -0.239 0.000 1.221 309 Y CA -0.816 57.306 58.100 0.037 0.000 1.059 309 Y CB 0.729 39.276 38.460 0.145 0.000 1.298 309 Y HN 0.272 nan 8.280 nan 0.000 0.459 310 G N 0.877 109.783 108.800 0.177 0.000 2.248 310 G HA2 -0.252 3.708 3.960 0.001 0.000 0.252 310 G HA3 -0.252 3.708 3.960 0.001 0.000 0.252 310 G C -0.484 174.306 174.900 -0.183 0.000 1.085 310 G CA 0.256 45.382 45.100 0.043 0.000 0.845 310 G HN 1.079 nan 8.290 nan 0.000 0.494 311 H N -0.052 118.981 119.070 -0.063 0.000 2.555 311 H HA 0.428 4.984 4.556 0.001 0.000 0.283 311 H C 2.191 177.051 175.328 -0.779 0.000 1.037 311 H CA 1.029 56.882 56.048 -0.325 0.000 1.169 311 H CB 0.136 29.799 29.762 -0.165 0.000 1.375 311 H HN 1.106 nan 8.280 nan 0.000 0.582 312 G N 0.904 109.515 108.800 -0.316 0.000 2.684 312 G HA2 -0.391 3.570 3.960 0.001 0.000 0.332 312 G HA3 -0.391 3.570 3.960 0.001 0.000 0.332 312 G C 1.311 176.081 174.900 -0.218 0.000 1.306 312 G CA 0.380 45.372 45.100 -0.180 0.000 1.002 312 G HN 0.591 nan 8.290 nan 0.000 0.545 313 G N -0.762 107.998 108.800 -0.065 0.000 3.702 313 G HA2 0.527 4.487 3.960 0.001 0.000 0.288 313 G HA3 0.527 4.487 3.960 0.001 0.000 0.288 313 G C 0.246 175.104 174.900 -0.070 0.000 1.193 313 G CA 0.973 46.076 45.100 0.006 0.000 0.952 313 G HN 1.401 nan 8.290 nan 0.000 0.544 314 Y N -3.522 116.689 120.300 -0.148 0.000 2.750 314 Y HA 0.433 4.984 4.550 0.001 0.000 0.247 314 Y C 1.352 177.178 175.900 -0.123 0.000 1.098 314 Y CA -1.260 56.695 58.100 -0.243 0.000 1.120 314 Y CB -0.051 38.160 38.460 -0.414 0.000 1.210 314 Y HN -0.060 nan 8.280 nan 0.000 0.601 315 G N 1.367 110.110 108.800 -0.095 0.000 2.408 315 G HA2 -0.134 3.826 3.960 0.001 0.000 0.217 315 G HA3 -0.134 3.826 3.960 0.001 0.000 0.217 315 G C 1.296 176.204 174.900 0.013 0.000 1.150 315 G CA 1.101 46.166 45.100 -0.058 0.000 0.776 315 G HN 0.452 nan 8.290 nan 0.000 0.542 316 L N 0.433 121.653 121.223 -0.005 0.000 2.109 316 L HA -0.026 4.314 4.340 0.001 0.000 0.207 316 L C 3.088 180.086 176.870 0.212 0.000 1.086 316 L CA 1.283 56.151 54.840 0.046 0.000 0.760 316 L CB -0.536 41.492 42.059 -0.052 0.000 0.910 316 L HN 0.142 nan 8.230 nan 0.000 0.437 317 T N -0.361 114.199 114.554 0.009 0.000 2.867 317 T HA -0.115 4.235 4.350 0.001 0.000 0.268 317 T C 1.738 176.510 174.700 0.120 0.000 1.057 317 T CA 1.228 63.196 62.100 -0.220 0.000 1.136 317 T CB 0.087 68.499 68.868 -0.760 0.000 0.874 317 T HN 0.238 nan 8.240 nan 0.000 0.466 318 I N 0.920 121.607 120.570 0.194 0.000 4.057 318 I HA 0.044 4.215 4.170 0.001 0.000 0.334 318 I C 2.390 178.613 176.117 0.177 0.000 1.308 318 I CA -0.026 61.432 61.300 0.264 0.000 1.125 318 I CB -0.013 38.212 38.000 0.376 0.000 1.034 318 I HN 0.371 nan 8.210 nan 0.000 0.401 319 H N 0.485 119.618 119.070 0.105 0.000 2.362 319 H HA -0.344 4.212 4.556 0.001 0.000 0.294 319 H C 1.834 177.224 175.328 0.105 0.000 1.113 319 H CA 2.190 58.270 56.048 0.053 0.000 1.253 319 H CB -1.054 28.786 29.762 0.130 0.000 1.363 319 H HN 0.600 nan 8.280 nan 0.000 0.494 320 W N 2.510 123.402 121.300 -0.679 0.000 2.436 320 W HA -0.013 4.647 4.660 0.001 0.000 0.284 320 W C 2.560 178.921 176.519 -0.263 0.000 1.225 320 W CA 1.218 58.253 57.345 -0.516 0.000 1.271 320 W CB -0.219 28.853 29.460 -0.647 0.000 1.114 320 W HN 0.390 nan 8.180 nan 0.000 0.559 321 G N 0.143 108.904 108.800 -0.065 0.000 2.418 321 G HA2 -0.283 3.677 3.960 0.001 0.000 0.217 321 G HA3 -0.283 3.677 3.960 0.001 0.000 0.217 321 G C 1.450 175.970 174.900 -0.633 0.000 1.158 321 G CA 1.366 46.405 45.100 -0.102 0.000 0.771 321 G HN 0.297 nan 8.290 nan 0.000 0.545 322 C N 0.855 119.770 119.300 -0.641 0.000 2.453 322 C HA 0.231 4.692 4.460 0.001 0.000 0.277 322 C C 3.537 178.223 174.990 -0.506 0.000 1.262 322 C CA 0.713 59.274 59.018 -0.761 0.000 1.718 322 C CB -0.930 26.569 27.740 -0.402 0.000 2.031 322 C HN 0.565 nan 8.230 nan 0.000 0.480 323 A N 0.656 123.215 122.820 -0.434 0.000 1.917 323 A HA -0.158 4.162 4.320 0.001 0.000 0.219 323 A C 2.109 179.388 177.584 -0.509 0.000 1.182 323 A CA 1.660 53.425 52.037 -0.453 0.000 0.633 323 A CB -0.687 17.970 19.000 -0.571 0.000 0.819 323 A HN 0.640 nan 8.150 nan 0.000 0.448 324 L N -1.238 119.618 121.223 -0.611 0.000 2.093 324 L HA -0.166 4.174 4.340 0.001 0.000 0.208 324 L C 2.620 179.357 176.870 -0.221 0.000 1.085 324 L CA 1.638 56.218 54.840 -0.432 0.000 0.755 324 L CB -0.446 41.391 42.059 -0.369 0.000 0.904 324 L HN 0.461 nan 8.230 nan 0.000 0.435 325 E N 0.179 120.231 120.200 -0.246 0.000 2.106 325 E HA -0.151 4.199 4.350 0.001 0.000 0.192 325 E C 2.116 178.666 176.600 -0.083 0.000 0.984 325 E CA 0.990 57.320 56.400 -0.117 0.000 0.806 325 E CB -0.019 29.557 29.700 -0.206 0.000 0.750 325 E HN 0.162 nan 8.360 nan 0.000 0.458 326 V N 0.605 120.434 119.914 -0.142 0.000 2.427 326 V HA -0.221 3.900 4.120 0.001 0.000 0.248 326 V C 2.288 178.390 176.094 0.013 0.000 1.051 326 V CA 1.675 63.933 62.300 -0.069 0.000 1.048 326 V CB -0.757 31.002 31.823 -0.106 0.000 0.666 326 V HN 0.447 nan 8.190 nan 0.000 0.456 327 A N -0.275 122.537 122.820 -0.014 0.000 1.902 327 A HA -0.263 4.057 4.320 0.001 0.000 0.217 327 A C 2.338 180.075 177.584 0.256 0.000 1.181 327 A CA 2.150 54.268 52.037 0.134 0.000 0.623 327 A CB -0.472 18.529 19.000 0.003 0.000 0.818 327 A HN 0.511 nan 8.150 nan 0.000 0.443 328 K N -0.297 120.177 120.400 0.123 0.000 2.057 328 K HA -0.070 4.250 4.320 0.001 0.000 0.207 328 K C 1.860 178.532 176.600 0.119 0.000 1.049 328 K CA 1.340 57.705 56.287 0.130 0.000 0.931 328 K CB -0.286 32.262 32.500 0.080 0.000 0.714 328 K HN 0.503 nan 8.250 nan 0.000 0.440 329 L N -0.123 121.157 121.223 0.095 0.000 2.056 329 L HA -0.137 4.204 4.340 0.001 0.000 0.207 329 L C 2.369 179.275 176.870 0.059 0.000 1.078 329 L CA 0.919 55.796 54.840 0.061 0.000 0.749 329 L CB -0.489 41.596 42.059 0.045 0.000 0.901 329 L HN 0.177 nan 8.230 nan 0.000 0.433 330 F N 1.263 121.177 119.950 -0.060 0.000 2.202 330 F HA -0.153 4.374 4.527 0.001 0.000 0.301 330 F C 2.193 177.846 175.800 -0.245 0.000 1.082 330 F CA 1.391 59.304 58.000 -0.146 0.000 1.313 330 F CB -0.517 38.406 39.000 -0.129 0.000 1.024 330 F HN -0.011 nan 8.300 nan 0.000 0.495 331 G N 0.110 108.886 108.800 -0.041 0.000 2.440 331 G HA2 -0.273 3.687 3.960 0.001 0.000 0.218 331 G HA3 -0.273 3.687 3.960 0.001 0.000 0.218 331 G C 1.799 176.598 174.900 -0.168 0.000 1.154 331 G CA 0.801 45.835 45.100 -0.110 0.000 0.767 331 G HN 0.322 nan 8.290 nan 0.000 0.552 332 K N -0.036 120.301 120.400 -0.105 0.000 2.097 332 K HA -0.010 4.310 4.320 0.001 0.000 0.206 332 K C 2.601 179.093 176.600 -0.179 0.000 1.049 332 K CA 0.902 57.125 56.287 -0.106 0.000 0.933 332 K CB -0.272 32.192 32.500 -0.059 0.000 0.717 332 K HN 0.233 nan 8.250 nan 0.000 0.442 333 V N 2.116 121.871 119.914 -0.265 0.000 2.287 333 V HA -0.267 3.853 4.120 0.001 0.000 0.248 333 V C 2.253 178.131 176.094 -0.360 0.000 1.053 333 V CA 1.689 63.794 62.300 -0.326 0.000 1.027 333 V CB -0.441 31.105 31.823 -0.461 0.000 0.646 333 V HN 0.282 nan 8.190 nan 0.000 0.447 334 L N -0.523 120.416 121.223 -0.474 0.000 2.056 334 L HA -0.119 4.221 4.340 0.001 0.000 0.207 334 L C 2.698 179.432 176.870 -0.227 0.000 1.078 334 L CA 1.221 55.827 54.840 -0.391 0.000 0.749 334 L CB -0.716 41.062 42.059 -0.469 0.000 0.901 334 L HN 0.295 nan 8.230 nan 0.000 0.433 335 E N 0.407 120.497 120.200 -0.183 0.000 2.153 335 E HA -0.196 4.154 4.350 0.001 0.000 0.194 335 E C 2.008 178.547 176.600 -0.102 0.000 0.988 335 E CA 0.952 57.285 56.400 -0.112 0.000 0.811 335 E CB -0.145 29.508 29.700 -0.078 0.000 0.746 335 E HN 0.544 nan 8.360 nan 0.000 0.466 336 E N 0.410 120.538 120.200 -0.119 0.000 2.106 336 E HA -0.094 4.256 4.350 0.001 0.000 0.192 336 E C 1.712 178.253 176.600 -0.099 0.000 0.984 336 E CA 0.578 56.918 56.400 -0.100 0.000 0.806 336 E CB -0.045 29.591 29.700 -0.108 0.000 0.750 336 E HN 0.141 nan 8.360 nan 0.000 0.458 337 R N 0.802 121.228 120.500 -0.123 0.000 2.320 337 R HA 0.087 4.428 4.340 0.001 0.000 0.211 337 R C -0.043 176.202 176.300 -0.092 0.000 0.931 337 R CA 0.039 56.073 56.100 -0.111 0.000 1.071 337 R CB -0.011 30.206 30.300 -0.138 0.000 1.025 337 R HN 0.120 nan 8.270 nan 0.000 0.495 338 N N 0.668 119.317 118.700 -0.086 0.000 2.747 338 N HA -0.194 4.546 4.740 0.001 0.000 0.249 338 N C -0.395 175.074 175.510 -0.068 0.000 1.107 338 N CA 0.698 53.708 53.050 -0.066 0.000 0.707 338 N CB -1.380 37.076 38.487 -0.051 0.000 1.054 338 N HN 0.332 nan 8.380 nan 0.000 0.555 339 L N 0.426 121.593 121.223 -0.093 0.000 2.955 339 L HA 0.323 4.663 4.340 0.001 0.000 0.238 339 L C 0.646 177.476 176.870 -0.067 0.000 1.359 339 L CA 0.433 55.219 54.840 -0.091 0.000 1.214 339 L CB -0.157 41.821 42.059 -0.135 0.000 1.600 339 L HN 0.189 nan 8.230 nan 0.000 0.442 340 L N 0.000 121.197 121.223 -0.043 0.000 2.949 340 L HA 0.000 4.340 4.340 0.001 0.000 0.249 340 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 340 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502