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 2gra_1_B DATA FIRST_RESID -1 DATA SEQUENCE RGMSVGFIGA GQLAFALAKG FTAAGVLAAH KIMASSPDMD LATVSALRKM DATA SEQUENCE GVXLTPHNKE TVQHSDVLFL AVKPHIIPFI LDEIGADIED RHIVVScAAG DATA SEQUENCE VTISSIEKKL SAFRPAPRVI RcMTNTPVVV REGATVYATG THAQVEDGRL DATA SEQUENCE MEQLLSSVGF CTEVEEDLID AVTGLSGSGP AYAFTALDAL ADGGVKMGLP DATA SEQUENCE RRLAVRLGAQ ALLGAAKMLL HSEQHPGQLK DNVSSPGGAT IHALHVLESG DATA SEQUENCE GFRSLLINAV EASCIRTREL QSMADQE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.279 176.300 -0.035 0.000 0.893 -1 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 -1 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 0 G N 1.454 110.233 108.800 -0.037 0.000 2.760 0 G HA2 0.686 4.664 3.960 0.030 0.000 0.285 0 G HA3 0.686 4.664 3.960 0.030 0.000 0.285 0 G C -0.292 174.583 174.900 -0.041 0.000 1.496 0 G CA 0.207 45.287 45.100 -0.034 0.000 1.026 0 G HN 0.873 nan 8.290 nan 0.000 0.536 1 M N 0.532 120.103 119.600 -0.049 0.000 3.744 1 M HA 0.873 5.371 4.480 0.030 0.000 0.367 1 M C -0.752 175.518 176.300 -0.050 0.000 1.682 1 M CA -0.896 54.372 55.300 -0.054 0.000 0.802 1 M CB 1.544 34.096 32.600 -0.080 0.000 2.399 1 M HN 0.553 nan 8.290 nan 0.000 0.449 2 S N -0.839 114.824 115.700 -0.062 0.000 2.794 2 S HA 0.912 5.399 4.470 0.030 0.000 0.299 2 S C -1.929 172.601 174.600 -0.116 0.000 1.179 2 S CA -0.561 57.611 58.200 -0.046 0.000 0.838 2 S CB 2.294 65.499 63.200 0.008 0.000 1.206 2 S HN 0.705 nan 8.310 nan 0.000 0.523 3 V N 0.587 120.441 119.914 -0.100 0.000 2.932 3 V HA 0.633 4.771 4.120 0.030 0.000 0.307 3 V C 0.347 176.369 176.094 -0.120 0.000 1.147 3 V CA -0.377 61.776 62.300 -0.245 0.000 0.951 3 V CB 1.865 33.431 31.823 -0.427 0.000 1.031 3 V HN 1.083 nan 8.190 nan 0.000 0.426 4 G N 2.230 110.916 108.800 -0.190 0.000 3.286 4 G HA2 0.367 4.345 3.960 0.030 0.000 0.303 4 G HA3 0.367 4.345 3.960 0.030 0.000 0.303 4 G C -0.390 174.512 174.900 0.004 0.000 0.974 4 G CA -0.157 44.914 45.100 -0.047 0.000 1.635 4 G HN 0.473 nan 8.290 nan 0.000 0.535 5 F N 2.641 122.623 119.950 0.054 0.000 2.678 5 F HA 0.236 4.780 4.527 0.027 0.000 0.358 5 F C 1.800 177.665 175.800 0.109 0.000 1.256 5 F CA -0.866 57.225 58.000 0.151 0.000 1.278 5 F CB 0.097 39.213 39.000 0.192 0.000 1.681 5 F HN 0.406 nan 8.300 nan 0.000 0.661 6 I N 0.859 121.574 120.570 0.242 0.000 2.850 6 I HA -0.124 4.064 4.170 0.030 0.000 0.266 6 I C 1.574 177.796 176.117 0.175 0.000 1.257 6 I CA 0.567 61.964 61.300 0.161 0.000 1.465 6 I CB -0.679 37.371 38.000 0.083 0.000 1.091 6 I HN 0.402 nan 8.210 nan 0.000 0.467 7 G N 0.756 109.724 108.800 0.280 0.000 2.415 7 G HA2 0.734 4.712 3.960 0.030 0.000 0.327 7 G HA3 0.734 4.712 3.960 0.030 0.000 0.327 7 G C -1.074 173.962 174.900 0.227 0.000 1.182 7 G CA -0.204 45.034 45.100 0.229 0.000 0.924 7 G HN 0.197 nan 8.290 nan 0.000 0.470 8 A N 0.617 123.500 122.820 0.105 0.000 2.435 8 A HA 1.000 5.338 4.320 0.030 0.000 0.304 8 A C 0.629 178.222 177.584 0.014 0.000 1.064 8 A CA 0.392 52.443 52.037 0.022 0.000 0.727 8 A CB 1.533 20.532 19.000 -0.002 0.000 1.284 8 A HN 2.433 nan 8.150 nan 0.000 0.415 9 G N 0.358 109.150 108.800 -0.012 0.000 2.601 9 G HA2 -0.139 3.839 3.960 0.030 0.000 0.233 9 G HA3 -0.139 3.839 3.960 0.030 0.000 0.233 9 G C 0.742 175.698 174.900 0.093 0.000 1.896 9 G CA 0.583 45.691 45.100 0.014 0.000 1.514 9 G HN 0.850 nan 8.290 nan 0.000 0.512 10 Q N 0.640 120.495 119.800 0.092 0.000 0.955 10 Q HA 0.429 4.787 4.340 0.030 0.000 0.826 10 Q C 2.660 178.720 176.000 0.101 0.000 0.874 10 Q CA 1.326 57.192 55.803 0.105 0.000 0.885 10 Q CB -0.863 27.920 28.738 0.075 0.000 1.233 10 Q HN 0.543 nan 8.270 nan 0.000 0.223 11 L N 0.466 121.740 121.223 0.085 0.000 2.357 11 L HA -0.275 4.083 4.340 0.030 0.000 0.220 11 L C 2.000 178.958 176.870 0.147 0.000 1.123 11 L CA 0.947 55.843 54.840 0.094 0.000 0.782 11 L CB -0.800 41.317 42.059 0.097 0.000 0.910 11 L HN 0.375 nan 8.230 nan 0.000 0.442 12 A N 0.177 123.042 122.820 0.074 0.000 1.840 12 A HA -0.219 4.119 4.320 0.030 0.000 0.214 12 A C 2.242 179.639 177.584 -0.313 0.000 1.198 12 A CA 1.136 52.951 52.037 -0.370 0.000 0.608 12 A CB -0.871 17.937 19.000 -0.319 0.000 0.839 12 A HN 0.411 nan 8.150 nan 0.000 0.443 13 F N 0.840 120.643 119.950 -0.245 0.000 2.115 13 F HA -0.265 4.284 4.527 0.037 0.000 0.300 13 F C 2.507 178.219 175.800 -0.147 0.000 1.092 13 F CA 0.971 58.868 58.000 -0.171 0.000 1.245 13 F CB -0.084 38.858 39.000 -0.098 0.000 0.995 13 F HN 0.340 nan 8.300 nan 0.000 0.481 14 A N 1.150 123.913 122.820 -0.095 0.000 1.827 14 A HA -0.228 4.110 4.320 0.030 0.000 0.215 14 A C 1.919 179.372 177.584 -0.219 0.000 1.212 14 A CA 1.941 53.846 52.037 -0.219 0.000 0.624 14 A CB -1.341 17.579 19.000 -0.132 0.000 0.853 14 A HN 0.408 nan 8.150 nan 0.000 0.450 15 L N -0.260 120.891 121.223 -0.119 0.000 2.089 15 L HA -0.254 4.104 4.340 0.030 0.000 0.213 15 L C 2.953 179.696 176.870 -0.212 0.000 1.079 15 L CA 1.496 56.179 54.840 -0.262 0.000 0.758 15 L CB -0.826 41.554 42.059 0.536 0.000 0.891 15 L HN 0.507 nan 8.230 nan 0.000 0.433 16 A N 0.110 122.914 122.820 -0.027 0.000 1.844 16 A HA -0.325 4.013 4.320 0.030 0.000 0.214 16 A C 2.352 179.954 177.584 0.030 0.000 1.217 16 A CA 2.220 54.285 52.037 0.046 0.000 0.644 16 A CB -0.805 18.189 19.000 -0.010 0.000 0.850 16 A HN 0.338 nan 8.150 nan 0.000 0.456 17 K N -0.113 120.290 120.400 0.005 0.000 2.293 17 K HA -0.111 4.227 4.320 0.030 0.000 0.204 17 K C 1.089 177.614 176.600 -0.126 0.000 1.045 17 K CA 0.812 57.079 56.287 -0.033 0.000 0.933 17 K CB -0.634 31.790 32.500 -0.128 0.000 0.736 17 K HN 0.545 nan 8.250 nan 0.000 0.463 18 G N 0.327 108.946 108.800 -0.301 0.000 2.651 18 G HA2 0.170 4.148 3.960 0.030 0.000 0.260 18 G HA3 0.170 4.148 3.960 0.030 0.000 0.260 18 G C 0.010 174.619 174.900 -0.485 0.000 1.216 18 G CA -0.159 44.630 45.100 -0.518 0.000 0.913 18 G HN 0.384 nan 8.290 nan 0.000 0.535 19 F N -1.013 118.984 119.950 0.078 0.000 2.843 19 F HA -0.278 4.267 4.527 0.030 0.000 0.220 19 F C 1.216 177.062 175.800 0.078 0.000 1.041 19 F CA 0.305 58.352 58.000 0.079 0.000 0.784 19 F CB -2.839 36.219 39.000 0.096 0.000 0.643 19 F HN 0.595 nan 8.300 nan 0.000 0.795 20 T N -2.264 112.451 114.554 0.268 0.000 3.219 20 T HA 0.462 4.830 4.350 0.030 0.000 0.197 20 T C 1.940 176.723 174.700 0.138 0.000 0.844 20 T CA 0.685 62.909 62.100 0.207 0.000 2.320 20 T CB -0.814 68.129 68.868 0.124 0.000 1.777 20 T HN 0.515 nan 8.240 nan 0.000 0.406 21 A N 1.028 123.899 122.820 0.085 0.000 2.172 21 A HA 0.434 4.772 4.320 0.030 0.000 0.216 21 A C 2.483 180.107 177.584 0.067 0.000 1.154 21 A CA 1.438 53.511 52.037 0.060 0.000 0.701 21 A CB -1.361 17.662 19.000 0.037 0.000 0.789 21 A HN 0.850 nan 8.150 nan 0.000 0.465 22 A N -0.121 122.751 122.820 0.086 0.000 1.832 22 A HA 0.404 4.742 4.320 0.030 0.000 0.214 22 A C 1.538 179.187 177.584 0.108 0.000 1.204 22 A CA 1.239 53.327 52.037 0.086 0.000 0.606 22 A CB -0.973 18.078 19.000 0.085 0.000 0.849 22 A HN 0.812 nan 8.150 nan 0.000 0.445 23 G N -1.811 107.088 108.800 0.165 0.000 2.400 23 G HA2 0.432 4.410 3.960 0.030 0.000 0.333 23 G HA3 0.432 4.410 3.960 0.030 0.000 0.333 23 G C 0.754 175.718 174.900 0.106 0.000 1.143 23 G CA 0.109 45.298 45.100 0.148 0.000 0.914 23 G HN 0.361 nan 8.290 nan 0.000 0.480 24 V N 1.796 121.744 119.914 0.057 0.000 2.356 24 V HA -0.281 3.857 4.120 0.030 0.000 0.267 24 V C 1.871 177.983 176.094 0.029 0.000 1.133 24 V CA 1.382 63.700 62.300 0.029 0.000 1.116 24 V CB -1.271 30.554 31.823 0.002 0.000 0.735 24 V HN 0.550 nan 8.190 nan 0.000 0.455 25 L N -0.075 121.168 121.223 0.033 0.000 2.543 25 L HA 0.219 4.577 4.340 0.030 0.000 0.285 25 L C 0.472 177.389 176.870 0.079 0.000 1.236 25 L CA 0.562 55.426 54.840 0.040 0.000 0.871 25 L CB -0.046 42.040 42.059 0.044 0.000 1.121 25 L HN 0.334 nan 8.230 nan 0.000 0.501 26 A N 2.512 125.372 122.820 0.066 0.000 2.317 26 A HA 0.653 4.991 4.320 0.030 0.000 0.327 26 A C 0.774 178.413 177.584 0.092 0.000 1.178 26 A CA 0.025 52.099 52.037 0.061 0.000 0.817 26 A CB 1.498 20.521 19.000 0.038 0.000 1.189 26 A HN 0.900 nan 8.150 nan 0.000 0.489 27 A N 0.908 123.768 122.820 0.066 0.000 1.903 27 A HA -0.214 4.124 4.320 0.030 0.000 0.219 27 A C 1.690 179.397 177.584 0.205 0.000 1.191 27 A CA 2.329 54.425 52.037 0.099 0.000 0.638 27 A CB -1.160 17.841 19.000 0.001 0.000 0.823 27 A HN 0.984 nan 8.150 nan 0.000 0.451 28 H N -1.184 117.917 119.070 0.051 0.000 2.512 28 H HA 0.103 4.677 4.556 0.031 0.000 0.279 28 H C 1.074 176.424 175.328 0.036 0.000 0.999 28 H CA 0.417 56.489 56.048 0.040 0.000 1.283 28 H CB 0.113 29.889 29.762 0.024 0.000 1.421 28 H HN 0.393 nan 8.280 nan 0.000 0.554 29 K N 1.116 121.608 120.400 0.154 0.000 2.665 29 K HA 0.064 4.402 4.320 0.030 0.000 0.196 29 K C -0.505 176.144 176.600 0.080 0.000 1.021 29 K CA 0.521 56.859 56.287 0.084 0.000 1.066 29 K CB 0.073 32.604 32.500 0.052 0.000 0.849 29 K HN 0.289 nan 8.250 nan 0.000 0.500 30 I N 0.163 120.801 120.570 0.114 0.000 2.722 30 I HA 0.210 4.398 4.170 0.030 0.000 0.292 30 I C -0.968 175.232 176.117 0.137 0.000 1.267 30 I CA -0.731 60.642 61.300 0.123 0.000 1.036 30 I CB 2.189 40.282 38.000 0.155 0.000 1.281 30 I HN -0.048 nan 8.210 nan 0.000 0.423 31 M N 4.857 124.538 119.600 0.135 0.000 2.537 31 M HA 0.875 5.373 4.480 0.030 0.000 0.324 31 M C -1.047 175.349 176.300 0.159 0.000 1.187 31 M CA -0.192 55.184 55.300 0.127 0.000 0.993 31 M CB 1.984 34.656 32.600 0.120 0.000 1.666 31 M HN 0.759 nan 8.290 nan 0.000 0.461 32 A N 2.043 124.946 122.820 0.137 0.000 2.435 32 A HA 0.846 5.184 4.320 0.030 0.000 0.296 32 A C -1.293 176.360 177.584 0.116 0.000 1.147 32 A CA -0.659 51.477 52.037 0.164 0.000 0.775 32 A CB 1.939 21.007 19.000 0.112 0.000 1.340 32 A HN 0.743 nan 8.150 nan 0.000 0.427 33 S N -0.593 115.182 115.700 0.125 0.000 2.568 33 S HA 0.728 5.216 4.470 0.030 0.000 0.293 33 S C -0.707 173.932 174.600 0.065 0.000 1.089 33 S CA 0.136 58.389 58.200 0.087 0.000 0.945 33 S CB 1.339 64.597 63.200 0.096 0.000 1.077 33 S HN 1.793 nan 8.310 nan 0.000 0.485 34 S N 3.190 118.908 115.700 0.030 0.000 2.707 34 S HA 0.505 4.993 4.470 0.030 0.000 0.312 34 S C -2.700 171.904 174.600 0.006 0.000 1.116 34 S CA -1.233 56.975 58.200 0.014 0.000 1.078 34 S CB 1.551 64.744 63.200 -0.012 0.000 0.997 34 S HN 0.579 nan 8.310 nan 0.000 0.477 35 P HA 0.225 nan 4.420 nan 0.000 0.261 35 P C -0.332 176.975 177.300 0.011 0.000 1.650 35 P CA 0.634 63.749 63.100 0.027 0.000 0.846 35 P CB -0.252 31.479 31.700 0.052 0.000 1.758 36 D N -0.355 120.039 120.400 -0.011 0.000 5.418 36 D HA 0.098 4.756 4.640 0.030 0.000 0.353 36 D C -0.870 175.410 176.300 -0.034 0.000 1.899 36 D CA -0.161 53.827 54.000 -0.022 0.000 1.026 36 D CB -0.251 40.542 40.800 -0.012 0.000 1.633 36 D HN -0.032 nan 8.370 nan 0.000 0.704 37 M N 2.022 121.603 119.600 -0.031 0.000 5.838 37 M HA 0.206 4.704 4.480 0.030 0.000 0.687 37 M C -1.640 174.639 176.300 -0.035 0.000 2.467 37 M CA -0.328 54.950 55.300 -0.037 0.000 0.221 37 M CB 0.009 32.586 32.600 -0.039 0.000 1.448 37 M HN 0.181 nan 8.290 nan 0.000 0.731 38 D N 0.683 121.063 120.400 -0.034 0.000 2.474 38 D HA 0.037 4.695 4.640 0.030 0.000 0.232 38 D C 0.618 176.890 176.300 -0.047 0.000 1.177 38 D CA 0.486 54.465 54.000 -0.035 0.000 0.876 38 D CB 0.944 41.724 40.800 -0.033 0.000 1.208 38 D HN 0.464 nan 8.370 nan 0.000 0.464 39 L N 2.632 123.828 121.223 -0.044 0.000 2.766 39 L HA 0.410 4.768 4.340 0.030 0.000 0.242 39 L C 1.558 178.394 176.870 -0.057 0.000 1.136 39 L CA 0.580 55.391 54.840 -0.049 0.000 0.933 39 L CB -0.058 41.979 42.059 -0.036 0.000 1.241 39 L HN 0.490 nan 8.230 nan 0.000 0.522 40 A N -1.532 121.255 122.820 -0.055 0.000 1.975 40 A HA 0.142 4.480 4.320 0.030 0.000 0.215 40 A C 1.746 179.270 177.584 -0.100 0.000 1.170 40 A CA 1.776 53.782 52.037 -0.052 0.000 0.656 40 A CB -0.101 18.885 19.000 -0.024 0.000 0.821 40 A HN 0.411 nan 8.150 nan 0.000 0.449 41 T N -2.801 111.667 114.554 -0.142 0.000 3.304 41 T HA 0.077 4.445 4.350 0.030 0.000 0.269 41 T C 1.557 176.095 174.700 -0.271 0.000 0.895 41 T CA 0.596 62.524 62.100 -0.288 0.000 0.948 41 T CB -0.228 68.476 68.868 -0.273 0.000 1.242 41 T HN -0.010 nan 8.240 nan 0.000 0.522 42 V N 2.381 122.200 119.914 -0.159 0.000 2.233 42 V HA -0.166 3.972 4.120 0.030 0.000 0.247 42 V C 2.297 178.320 176.094 -0.118 0.000 1.050 42 V CA 2.246 64.472 62.300 -0.123 0.000 1.010 42 V CB -0.759 31.020 31.823 -0.074 0.000 0.637 42 V HN 0.430 nan 8.190 nan 0.000 0.444 43 S N -0.228 115.413 115.700 -0.099 0.000 2.653 43 S HA 0.139 4.626 4.470 0.030 0.000 0.233 43 S C 1.530 176.069 174.600 -0.101 0.000 0.970 43 S CA 0.797 58.948 58.200 -0.081 0.000 0.947 43 S CB -0.164 62.999 63.200 -0.062 0.000 0.771 43 S HN 0.640 nan 8.310 nan 0.000 0.538 44 A N 0.077 122.803 122.820 -0.157 0.000 2.382 44 A HA 0.437 4.775 4.320 0.030 0.000 0.228 44 A C 1.559 179.009 177.584 -0.224 0.000 1.217 44 A CA -0.124 51.796 52.037 -0.195 0.000 0.923 44 A CB 0.033 18.865 19.000 -0.279 0.000 0.979 44 A HN 0.447 nan 8.150 nan 0.000 0.515 45 L N -0.929 120.174 121.223 -0.201 0.000 2.249 45 L HA 0.015 4.373 4.340 0.030 0.000 0.207 45 L C 2.528 179.357 176.870 -0.067 0.000 1.090 45 L CA 0.456 55.203 54.840 -0.156 0.000 0.802 45 L CB -0.447 41.525 42.059 -0.145 0.000 0.947 45 L HN 0.294 nan 8.230 nan 0.000 0.453 46 R N 1.681 122.146 120.500 -0.059 0.000 2.096 46 R HA -0.178 4.180 4.340 0.030 0.000 0.240 46 R C 1.474 177.770 176.300 -0.007 0.000 1.139 46 R CA 1.558 57.642 56.100 -0.026 0.000 0.952 46 R CB -0.528 29.754 30.300 -0.030 0.000 0.854 46 R HN 0.406 nan 8.270 nan 0.000 0.436 47 K N 0.648 121.034 120.400 -0.024 0.000 3.025 47 K HA 0.060 4.398 4.320 0.030 0.000 0.260 47 K C 0.659 177.263 176.600 0.006 0.000 1.023 47 K CA 0.553 56.836 56.287 -0.006 0.000 1.194 47 K CB 0.169 32.655 32.500 -0.023 0.000 1.094 47 K HN 0.223 nan 8.250 nan 0.000 0.460 48 M N -0.168 119.449 119.600 0.028 0.000 2.268 48 M HA 0.170 4.668 4.480 0.030 0.000 0.355 48 M C 0.329 176.691 176.300 0.104 0.000 0.938 48 M CA 0.010 55.341 55.300 0.052 0.000 1.025 48 M CB 1.601 34.223 32.600 0.037 0.000 1.773 48 M HN 0.512 nan 8.290 nan 0.000 0.613 49 G N 2.114 111.012 108.800 0.164 0.000 2.298 49 G HA2 -0.159 3.819 3.960 0.030 0.000 0.287 49 G HA3 -0.159 3.819 3.960 0.030 0.000 0.287 49 G C -0.437 174.684 174.900 0.369 0.000 1.075 49 G CA 0.202 45.536 45.100 0.391 0.000 0.960 49 G HN 0.340 nan 8.290 nan 0.000 0.502 53 T N 4.498 119.067 114.554 0.025 0.000 2.855 53 T HA 0.187 4.555 4.350 0.030 0.000 0.290 53 T C -1.507 173.190 174.700 -0.004 0.000 0.941 53 T CA -0.800 61.328 62.100 0.047 0.000 1.030 53 T CB 0.608 69.532 68.868 0.093 0.000 0.935 53 T HN 0.378 nan 8.240 nan 0.000 0.564 54 P HA -0.081 nan 4.420 nan 0.000 0.234 54 P C 0.123 177.296 177.300 -0.212 0.000 1.167 54 P CA 0.515 63.506 63.100 -0.182 0.000 0.763 54 P CB 0.223 31.766 31.700 -0.261 0.000 0.835 55 H N 1.458 120.544 119.070 0.026 0.000 3.014 55 H HA 0.167 4.741 4.556 0.030 0.000 0.266 55 H C 1.312 176.660 175.328 0.032 0.000 1.455 55 H CA -0.272 55.793 56.048 0.028 0.000 1.402 55 H CB -0.218 29.558 29.762 0.022 0.000 1.626 55 H HN 0.111 nan 8.280 nan 0.000 0.520 56 N N 2.620 121.386 118.700 0.110 0.000 2.111 56 N HA -0.259 4.499 4.740 0.030 0.000 0.197 56 N C 1.928 177.488 175.510 0.084 0.000 1.011 56 N CA 1.787 54.889 53.050 0.086 0.000 0.880 56 N CB 0.131 38.660 38.487 0.070 0.000 1.031 56 N HN 0.646 nan 8.380 nan 0.000 0.444 57 K N 1.179 121.634 120.400 0.091 0.000 2.001 57 K HA -0.063 4.275 4.320 0.030 0.000 0.208 57 K C 1.716 178.346 176.600 0.049 0.000 1.048 57 K CA 1.019 57.342 56.287 0.061 0.000 0.932 57 K CB -0.374 32.160 32.500 0.055 0.000 0.715 57 K HN 0.119 nan 8.250 nan 0.000 0.437 58 E N 0.807 121.045 120.200 0.062 0.000 2.103 58 E HA -0.270 4.098 4.350 0.030 0.000 0.229 58 E C 2.022 178.633 176.600 0.018 0.000 1.061 58 E CA 2.779 59.196 56.400 0.029 0.000 0.916 58 E CB -0.797 28.945 29.700 0.071 0.000 0.806 58 E HN 0.445 nan 8.360 nan 0.000 0.489 59 T N 0.883 115.470 114.554 0.055 0.000 2.771 59 T HA -0.249 4.119 4.350 0.030 0.000 0.262 59 T C 1.935 176.656 174.700 0.035 0.000 1.027 59 T CA 1.660 63.797 62.100 0.061 0.000 1.159 59 T CB -0.531 68.392 68.868 0.092 0.000 0.844 59 T HN 0.018 nan 8.240 nan 0.000 0.478 60 V N 1.414 121.343 119.914 0.025 0.000 2.469 60 V HA -0.276 3.862 4.120 0.030 0.000 0.251 60 V C 2.408 178.511 176.094 0.015 0.000 1.064 60 V CA 1.723 64.045 62.300 0.036 0.000 1.066 60 V CB -0.867 30.985 31.823 0.047 0.000 0.667 60 V HN 0.593 nan 8.190 nan 0.000 0.461 61 Q N 0.046 119.803 119.800 -0.072 0.000 1.722 61 Q HA -0.240 4.118 4.340 0.030 0.000 0.373 61 Q C 1.062 176.937 176.000 -0.208 0.000 1.042 61 Q CA 1.925 57.596 55.803 -0.221 0.000 0.879 61 Q CB -0.480 27.992 28.738 -0.444 0.000 0.975 61 Q HN 0.655 nan 8.270 nan 0.000 0.405 62 H N 0.514 119.588 119.070 0.007 0.000 3.220 62 H HA 0.325 4.899 4.556 0.030 0.000 0.225 62 H C -0.555 174.768 175.328 -0.008 0.000 1.869 62 H CA 0.112 56.157 56.048 -0.006 0.000 1.428 62 H CB -0.510 29.251 29.762 -0.001 0.000 1.792 62 H HN 0.082 nan 8.280 nan 0.000 0.595 63 S N 0.326 116.059 115.700 0.056 0.000 2.618 63 S HA 0.303 4.791 4.470 0.030 0.000 0.277 63 S C 0.243 174.842 174.600 -0.002 0.000 1.138 63 S CA -0.821 57.391 58.200 0.020 0.000 0.844 63 S CB 2.481 65.693 63.200 0.020 0.000 1.127 63 S HN 0.461 nan 8.310 nan 0.000 0.474 64 D N 0.235 120.613 120.400 -0.038 0.000 2.497 64 D HA 0.240 4.898 4.640 0.030 0.000 0.256 64 D C -0.989 175.269 176.300 -0.070 0.000 1.273 64 D CA 0.435 54.412 54.000 -0.038 0.000 0.812 64 D CB 1.322 42.085 40.800 -0.062 0.000 1.190 64 D HN 0.211 nan 8.370 nan 0.000 0.524 65 V N 2.192 122.012 119.914 -0.157 0.000 2.671 65 V HA 0.250 4.388 4.120 0.030 0.000 0.292 65 V C -0.498 175.328 176.094 -0.446 0.000 1.115 65 V CA -0.618 61.500 62.300 -0.303 0.000 0.918 65 V CB 2.515 34.064 31.823 -0.457 0.000 1.036 65 V HN -0.010 nan 8.190 nan 0.000 0.445 66 L N 4.886 125.926 121.223 -0.305 0.000 2.357 66 L HA 0.610 4.968 4.340 0.030 0.000 0.273 66 L C -0.767 176.014 176.870 -0.150 0.000 1.080 66 L CA -0.197 54.492 54.840 -0.251 0.000 0.803 66 L CB 1.315 43.282 42.059 -0.154 0.000 1.174 66 L HN 0.498 nan 8.230 nan 0.000 0.443 67 F N 3.616 123.410 119.950 -0.259 0.000 2.513 67 F HA 0.284 4.829 4.527 0.029 0.000 0.358 67 F C 0.244 175.946 175.800 -0.164 0.000 1.118 67 F CA -0.833 56.962 58.000 -0.342 0.000 1.037 67 F CB 1.445 39.906 39.000 -0.898 0.000 1.276 67 F HN 0.294 nan 8.300 nan 0.000 0.446 68 L N 4.213 125.486 121.223 0.085 0.000 2.436 68 L HA 0.093 4.451 4.340 0.030 0.000 0.244 68 L C 1.173 178.084 176.870 0.069 0.000 1.396 68 L CA -0.056 54.814 54.840 0.051 0.000 1.217 68 L CB -0.028 42.032 42.059 0.002 0.000 1.420 68 L HN 0.636 nan 8.230 nan 0.000 0.434 69 A N 1.986 124.903 122.820 0.161 0.000 2.543 69 A HA 0.335 4.673 4.320 0.030 0.000 0.258 69 A C 0.433 178.094 177.584 0.128 0.000 1.391 69 A CA -0.117 52.037 52.037 0.195 0.000 1.066 69 A CB -0.391 18.864 19.000 0.426 0.000 0.972 69 A HN 0.309 nan 8.150 nan 0.000 0.560 70 V N -0.237 119.712 119.914 0.059 0.000 2.975 70 V HA 0.259 4.397 4.120 0.030 0.000 0.318 70 V C 0.358 176.441 176.094 -0.019 0.000 1.077 70 V CA -1.234 61.071 62.300 0.008 0.000 1.000 70 V CB 1.494 33.282 31.823 -0.059 0.000 1.066 70 V HN 0.521 nan 8.190 nan 0.000 0.452 71 K N 3.505 123.905 120.400 0.000 0.000 2.505 71 K HA 0.005 4.342 4.320 0.030 0.000 0.272 71 K C -1.426 175.198 176.600 0.039 0.000 0.963 71 K CA -0.390 55.948 56.287 0.085 0.000 0.932 71 K CB -0.293 32.396 32.500 0.316 0.000 0.924 71 K HN 0.454 nan 8.250 nan 0.000 0.520 72 P HA -0.234 nan 4.420 nan 0.000 0.217 72 P C 0.380 177.739 177.300 0.099 0.000 1.148 72 P CA 1.632 64.785 63.100 0.089 0.000 0.834 72 P CB -0.251 31.509 31.700 0.099 0.000 0.783 73 H N 0.313 119.419 119.070 0.061 0.000 2.787 73 H HA 0.085 4.659 4.556 0.030 0.000 0.302 73 H C 1.193 176.582 175.328 0.100 0.000 1.098 73 H CA -0.127 55.980 56.048 0.098 0.000 1.192 73 H CB -1.313 28.540 29.762 0.152 0.000 1.316 73 H HN 0.173 nan 8.280 nan 0.000 0.590 74 I N -2.763 117.697 120.570 -0.184 0.000 3.241 74 I HA -0.031 4.157 4.170 0.030 0.000 0.280 74 I C 1.368 177.437 176.117 -0.081 0.000 1.320 74 I CA 0.550 61.746 61.300 -0.173 0.000 1.413 74 I CB -0.585 37.351 38.000 -0.106 0.000 1.060 74 I HN 0.113 nan 8.210 nan 0.000 0.500 75 I N 0.465 121.022 120.570 -0.021 0.000 2.368 75 I HA 0.095 4.283 4.170 0.030 0.000 0.238 75 I C -0.318 175.781 176.117 -0.029 0.000 1.076 75 I CA 0.803 62.091 61.300 -0.019 0.000 1.397 75 I CB -1.544 36.462 38.000 0.010 0.000 1.141 75 I HN 0.162 nan 8.210 nan 0.000 0.430 76 P HA -0.070 nan 4.420 nan 0.000 0.197 76 P C 0.839 178.065 177.300 -0.124 0.000 1.043 76 P CA 1.053 64.086 63.100 -0.112 0.000 0.815 76 P CB -0.163 31.458 31.700 -0.131 0.000 0.666 77 F N -0.902 119.109 119.950 0.101 0.000 2.678 77 F HA -0.012 4.533 4.527 0.030 0.000 0.299 77 F C 1.556 177.373 175.800 0.028 0.000 1.337 77 F CA 0.643 58.697 58.000 0.090 0.000 1.454 77 F CB -1.074 38.021 39.000 0.158 0.000 1.097 77 F HN -0.058 nan 8.300 nan 0.000 0.529 78 I N -1.408 119.210 120.570 0.079 0.000 3.620 78 I HA 0.002 4.190 4.170 0.030 0.000 0.255 78 I C 1.974 178.045 176.117 -0.077 0.000 1.124 78 I CA 0.286 61.581 61.300 -0.008 0.000 1.526 78 I CB -0.763 37.193 38.000 -0.074 0.000 1.681 78 I HN 0.032 nan 8.210 nan 0.000 0.420 79 L N 1.061 122.204 121.223 -0.134 0.000 2.275 79 L HA -0.109 4.249 4.340 0.030 0.000 0.215 79 L C 1.216 177.842 176.870 -0.407 0.000 1.119 79 L CA 1.032 55.727 54.840 -0.243 0.000 0.790 79 L CB -0.497 41.418 42.059 -0.240 0.000 0.919 79 L HN 0.242 nan 8.230 nan 0.000 0.443 80 D N 0.513 120.739 120.400 -0.290 0.000 2.352 80 D HA -0.055 4.602 4.640 0.030 0.000 0.232 80 D C 0.798 177.069 176.300 -0.049 0.000 1.055 80 D CA 0.683 54.528 54.000 -0.258 0.000 0.891 80 D CB 0.373 41.136 40.800 -0.063 0.000 0.897 80 D HN 0.460 nan 8.370 nan 0.000 0.529 81 E N -1.128 119.027 120.200 -0.075 0.000 2.676 81 E HA 0.221 4.589 4.350 0.030 0.000 0.225 81 E C 1.416 178.019 176.600 0.005 0.000 0.944 81 E CA -0.019 56.400 56.400 0.032 0.000 1.156 81 E CB 0.858 30.590 29.700 0.053 0.000 1.117 81 E HN 0.166 nan 8.360 nan 0.000 0.523 82 I N -0.426 120.089 120.570 -0.091 0.000 3.194 82 I HA 0.156 4.344 4.170 0.030 0.000 0.271 82 I C 2.258 178.335 176.117 -0.067 0.000 1.150 82 I CA 0.587 61.836 61.300 -0.085 0.000 1.440 82 I CB -0.210 37.708 38.000 -0.137 0.000 1.276 82 I HN 0.198 nan 8.210 nan 0.000 0.457 83 G N 1.511 110.194 108.800 -0.195 0.000 2.529 83 G HA2 -0.350 3.628 3.960 0.030 0.000 0.219 83 G HA3 -0.350 3.628 3.960 0.030 0.000 0.219 83 G C 1.822 176.920 174.900 0.329 0.000 1.177 83 G CA 1.188 46.280 45.100 -0.015 0.000 0.773 83 G HN 0.461 nan 8.290 nan 0.000 0.573 84 A N 0.217 123.378 122.820 0.568 0.000 2.084 84 A HA -0.035 4.303 4.320 0.030 0.000 0.221 84 A C 1.203 178.886 177.584 0.166 0.000 1.161 84 A CA 1.790 54.014 52.037 0.312 0.000 0.653 84 A CB -0.113 19.035 19.000 0.247 0.000 0.802 84 A HN 0.363 nan 8.150 nan 0.000 0.457 85 D N -0.298 120.187 120.400 0.142 0.000 3.018 85 D HA 0.462 5.120 4.640 0.030 0.000 0.331 85 D C -0.712 175.681 176.300 0.155 0.000 1.334 85 D CA 0.210 54.280 54.000 0.117 0.000 0.900 85 D CB 0.282 41.133 40.800 0.085 0.000 1.059 85 D HN 0.350 nan 8.370 nan 0.000 0.498 86 I N 0.372 121.050 120.570 0.180 0.000 2.644 86 I HA 0.213 4.401 4.170 0.030 0.000 0.291 86 I C 0.214 176.506 176.117 0.292 0.000 1.180 86 I CA -0.493 60.965 61.300 0.263 0.000 1.040 86 I CB 2.673 40.694 38.000 0.034 0.000 1.255 86 I HN -0.149 nan 8.210 nan 0.000 0.422 87 E N 3.238 123.708 120.200 0.449 0.000 2.892 87 E HA 0.322 4.690 4.350 0.030 0.000 0.160 87 E C -0.786 175.903 176.600 0.149 0.000 0.783 87 E CA -0.638 55.851 56.400 0.148 0.000 0.983 87 E CB 0.867 30.561 29.700 -0.011 0.000 1.958 87 E HN 0.486 nan 8.360 nan 0.000 0.371 88 D N 0.050 120.475 120.400 0.042 0.000 2.440 88 D HA 0.050 4.708 4.640 0.030 0.000 0.216 88 D C 0.672 176.971 176.300 -0.002 0.000 1.150 88 D CA 0.140 54.166 54.000 0.043 0.000 0.832 88 D CB 0.313 41.123 40.800 0.016 0.000 0.992 88 D HN 0.130 nan 8.370 nan 0.000 0.502 89 R N 0.775 121.207 120.500 -0.112 0.000 2.388 89 R HA 0.170 4.528 4.340 0.030 0.000 0.247 89 R C -0.156 176.056 176.300 -0.146 0.000 0.931 89 R CA -0.164 55.823 56.100 -0.189 0.000 1.082 89 R CB -1.060 29.071 30.300 -0.283 0.000 1.135 89 R HN 0.261 nan 8.270 nan 0.000 0.525 90 H N -1.869 117.172 119.070 -0.048 0.000 3.140 90 H HA 0.434 5.008 4.556 0.029 0.000 0.336 90 H C -1.287 174.002 175.328 -0.064 0.000 1.142 90 H CA -1.224 54.783 56.048 -0.068 0.000 1.308 90 H CB 1.011 30.731 29.762 -0.070 0.000 1.970 90 H HN -0.048 nan 8.280 nan 0.000 0.521 91 I N 2.513 123.097 120.570 0.023 0.000 2.562 91 I HA 0.382 4.570 4.170 0.030 0.000 0.301 91 I C -0.313 175.758 176.117 -0.077 0.000 1.003 91 I CA -1.420 59.857 61.300 -0.037 0.000 1.127 91 I CB 2.266 40.242 38.000 -0.039 0.000 1.304 91 I HN 0.321 nan 8.210 nan 0.000 0.446 92 V N 5.955 125.828 119.914 -0.067 0.000 2.417 92 V HA 0.291 4.429 4.120 0.030 0.000 0.291 92 V C -0.111 175.992 176.094 0.016 0.000 1.024 92 V CA -0.683 61.590 62.300 -0.045 0.000 0.861 92 V CB 1.747 33.522 31.823 -0.080 0.000 0.985 92 V HN 0.405 nan 8.190 nan 0.000 0.436 93 V N 4.278 124.255 119.914 0.105 0.000 2.294 93 V HA 0.193 4.331 4.120 0.030 0.000 0.272 93 V C 1.043 177.159 176.094 0.037 0.000 1.027 93 V CA -0.080 62.277 62.300 0.095 0.000 0.823 93 V CB 1.200 33.133 31.823 0.183 0.000 1.030 93 V HN 1.016 nan 8.190 nan 0.000 0.457 94 S N 2.103 117.805 115.700 0.003 0.000 2.967 94 S HA -0.000 4.488 4.470 0.030 0.000 0.254 94 S C 0.519 175.104 174.600 -0.025 0.000 1.089 94 S CA -0.515 57.678 58.200 -0.012 0.000 1.183 94 S CB -1.142 62.049 63.200 -0.016 0.000 0.848 94 S HN 0.712 nan 8.310 nan 0.000 0.477 95 c N 2.833 121.401 118.600 -0.053 0.000 2.727 95 c HA 0.625 5.213 4.570 0.030 0.000 0.384 95 c C 0.946 175.012 174.090 -0.040 0.000 1.256 95 c CA -0.264 56.028 56.329 -0.062 0.000 1.410 95 c CB -2.417 40.020 42.510 -0.122 0.000 2.120 95 c HN 0.830 nan 8.230 nan 0.000 0.590 96 A N 3.315 126.123 122.820 -0.019 0.000 2.521 96 A HA 0.722 5.060 4.320 0.030 0.000 0.298 96 A C 0.048 177.632 177.584 0.001 0.000 1.044 96 A CA 0.298 52.332 52.037 -0.005 0.000 0.911 96 A CB -0.155 18.844 19.000 -0.001 0.000 1.376 96 A HN 2.542 nan 8.150 nan 0.000 0.392 97 A N 1.003 123.827 122.820 0.006 0.000 6.152 97 A HA 0.179 4.517 4.320 0.030 0.000 0.308 97 A C 1.483 179.071 177.584 0.007 0.000 1.919 97 A CA 1.247 53.291 52.037 0.011 0.000 0.811 97 A CB -1.191 17.824 19.000 0.025 0.000 1.220 97 A HN 2.705 nan 8.150 nan 0.000 0.409 98 G N -1.538 107.269 108.800 0.012 0.000 3.474 98 G HA2 0.460 4.438 3.960 0.030 0.000 0.269 98 G HA3 0.460 4.438 3.960 0.030 0.000 0.269 98 G C 0.068 174.974 174.900 0.009 0.000 1.339 98 G CA 0.639 45.745 45.100 0.009 0.000 1.258 98 G HN 1.308 nan 8.290 nan 0.000 0.560 99 V N 1.972 121.890 119.914 0.007 0.000 2.387 99 V HA 0.118 4.256 4.120 0.030 0.000 0.260 99 V C 0.922 177.016 176.094 -0.000 0.000 1.054 99 V CA -0.229 62.073 62.300 0.004 0.000 0.967 99 V CB 0.119 31.942 31.823 -0.001 0.000 1.036 99 V HN 0.294 nan 8.190 nan 0.000 0.481 100 T N 5.904 120.459 114.554 0.001 0.000 2.855 100 T HA 0.141 4.509 4.350 0.030 0.000 0.314 100 T C 1.519 176.218 174.700 -0.001 0.000 1.077 100 T CA 0.278 62.378 62.100 0.001 0.000 1.095 100 T CB 0.782 69.651 68.868 0.003 0.000 0.987 100 T HN 0.664 nan 8.240 nan 0.000 0.546 101 I N 0.063 120.634 120.570 0.002 0.000 2.286 101 I HA -0.032 4.156 4.170 0.030 0.000 0.245 101 I C 2.237 178.355 176.117 0.001 0.000 1.104 101 I CA 1.177 62.478 61.300 0.002 0.000 1.397 101 I CB -0.888 37.118 38.000 0.010 0.000 1.072 101 I HN 0.441 nan 8.210 nan 0.000 0.417 102 S N 0.899 116.601 115.700 0.004 0.000 2.442 102 S HA -0.108 4.379 4.470 0.030 0.000 0.236 102 S C 2.047 176.647 174.600 0.001 0.000 1.007 102 S CA 1.393 59.596 58.200 0.005 0.000 0.965 102 S CB -0.556 62.648 63.200 0.007 0.000 0.773 102 S HN 0.601 nan 8.310 nan 0.000 0.504 103 S N 1.282 116.981 115.700 -0.002 0.000 2.402 103 S HA 0.058 4.546 4.470 0.030 0.000 0.229 103 S C 1.323 175.914 174.600 -0.016 0.000 1.021 103 S CA 0.801 58.997 58.200 -0.006 0.000 0.974 103 S CB -0.126 63.072 63.200 -0.004 0.000 0.800 103 S HN 0.400 nan 8.310 nan 0.000 0.484 104 I N 0.499 121.057 120.570 -0.021 0.000 4.018 104 I HA 0.245 4.433 4.170 0.030 0.000 0.337 104 I C 1.528 177.628 176.117 -0.029 0.000 1.327 104 I CA 0.269 61.546 61.300 -0.038 0.000 1.100 104 I CB -0.824 37.149 38.000 -0.045 0.000 1.025 104 I HN 0.090 nan 8.210 nan 0.000 0.396 105 E N 1.878 122.071 120.200 -0.011 0.000 2.511 105 E HA -0.022 4.346 4.350 0.030 0.000 0.196 105 E C 0.621 177.226 176.600 0.007 0.000 1.066 105 E CA 0.638 57.038 56.400 0.000 0.000 0.871 105 E CB -0.003 29.702 29.700 0.008 0.000 0.863 105 E HN 0.303 nan 8.360 nan 0.000 0.520 106 K N -1.096 119.305 120.400 0.003 0.000 2.761 106 K HA 0.250 4.588 4.320 0.030 0.000 0.196 106 K C 0.556 177.168 176.600 0.020 0.000 1.134 106 K CA -0.121 56.177 56.287 0.018 0.000 1.082 106 K CB 0.965 33.475 32.500 0.016 0.000 0.768 106 K HN -0.163 nan 8.250 nan 0.000 0.475 107 K N 0.094 120.488 120.400 -0.011 0.000 2.524 107 K HA 0.281 4.619 4.320 0.030 0.000 0.210 107 K C 1.221 177.748 176.600 -0.123 0.000 1.340 107 K CA 0.188 56.435 56.287 -0.067 0.000 0.880 107 K CB 0.416 32.836 32.500 -0.133 0.000 1.616 107 K HN -0.013 nan 8.250 nan 0.000 0.457 108 L N 1.497 122.638 121.223 -0.137 0.000 2.592 108 L HA 0.130 4.488 4.340 0.030 0.000 0.227 108 L C 1.182 178.071 176.870 0.032 0.000 1.127 108 L CA 0.344 55.111 54.840 -0.120 0.000 0.884 108 L CB 0.242 42.212 42.059 -0.148 0.000 1.065 108 L HN 0.014 nan 8.230 nan 0.000 0.457 109 S N -0.195 115.532 115.700 0.045 0.000 2.597 109 S HA 0.272 4.760 4.470 0.030 0.000 0.224 109 S C 1.455 176.115 174.600 0.099 0.000 0.955 109 S CA 0.511 58.748 58.200 0.061 0.000 0.933 109 S CB 0.553 63.775 63.200 0.036 0.000 0.788 109 S HN 0.438 nan 8.310 nan 0.000 0.488 110 A N -0.145 122.786 122.820 0.183 0.000 2.074 110 A HA 0.431 4.769 4.320 0.030 0.000 0.200 110 A C 0.740 178.479 177.584 0.258 0.000 1.335 110 A CA 0.050 52.215 52.037 0.214 0.000 0.922 110 A CB -0.103 19.063 19.000 0.276 0.000 0.972 110 A HN 0.419 nan 8.150 nan 0.000 0.475 111 F N 0.378 120.324 119.950 -0.006 0.000 2.664 111 F HA 0.549 5.094 4.527 0.031 0.000 0.301 111 F C 0.600 176.402 175.800 0.002 0.000 1.126 111 F CA 0.160 58.157 58.000 -0.004 0.000 1.373 111 F CB -0.122 38.873 39.000 -0.007 0.000 1.042 111 F HN 0.184 nan 8.300 nan 0.000 0.535 112 R N -1.438 119.159 120.500 0.162 0.000 3.112 112 R HA 0.223 4.581 4.340 0.030 0.000 0.271 112 R C -2.575 173.767 176.300 0.071 0.000 1.008 112 R CA -0.917 55.241 56.100 0.098 0.000 0.903 112 R CB 0.077 30.438 30.300 0.102 0.000 1.267 112 R HN -0.252 nan 8.270 nan 0.000 0.514 113 P HA -0.066 nan 4.420 nan 0.000 0.203 113 P C -0.769 176.556 177.300 0.041 0.000 1.002 113 P CA 2.005 65.128 63.100 0.038 0.000 0.964 113 P CB 0.161 31.879 31.700 0.030 0.000 0.727 114 A N -1.117 121.726 122.820 0.038 0.000 2.605 114 A HA 0.472 4.810 4.320 0.030 0.000 0.293 114 A C -2.367 175.238 177.584 0.035 0.000 1.216 114 A CA -1.152 50.906 52.037 0.036 0.000 0.742 114 A CB 0.042 19.062 19.000 0.034 0.000 1.170 114 A HN 0.096 nan 8.150 nan 0.000 0.443 115 P HA 0.206 nan 4.420 nan 0.000 0.274 115 P C -0.671 176.637 177.300 0.014 0.000 1.264 115 P CA -0.221 62.892 63.100 0.021 0.000 0.795 115 P CB 0.638 32.340 31.700 0.002 0.000 1.064 116 R N 0.074 120.576 120.500 0.004 0.000 2.369 116 R HA 0.404 4.762 4.340 0.030 0.000 0.310 116 R C -0.679 175.611 176.300 -0.017 0.000 1.141 116 R CA -0.605 55.493 56.100 -0.004 0.000 1.116 116 R CB 0.473 30.768 30.300 -0.008 0.000 1.135 116 R HN 0.214 nan 8.270 nan 0.000 0.529 117 V N 4.825 124.733 119.914 -0.010 0.000 2.407 117 V HA 0.354 4.492 4.120 0.030 0.000 0.278 117 V C 0.202 176.293 176.094 -0.004 0.000 1.037 117 V CA -0.485 61.807 62.300 -0.013 0.000 0.900 117 V CB 1.577 33.393 31.823 -0.012 0.000 0.983 117 V HN 0.543 nan 8.190 nan 0.000 0.459 118 I N 5.200 125.769 120.570 -0.001 0.000 2.476 118 I HA 0.436 4.623 4.170 0.030 0.000 0.281 118 I C 0.090 176.219 176.117 0.021 0.000 1.040 118 I CA -0.358 60.950 61.300 0.013 0.000 1.094 118 I CB 1.591 39.593 38.000 0.003 0.000 1.219 118 I HN 0.658 nan 8.210 nan 0.000 0.450 119 R N 4.745 125.260 120.500 0.025 0.000 2.528 119 R HA 0.719 5.077 4.340 0.030 0.000 0.271 119 R C -0.675 175.645 176.300 0.033 0.000 1.056 119 R CA -0.081 56.028 56.100 0.017 0.000 1.117 119 R CB 1.637 31.942 30.300 0.009 0.000 1.085 119 R HN 0.818 nan 8.270 nan 0.000 0.530 120 c N 3.358 121.965 118.600 0.011 0.000 3.283 120 c HA 0.530 5.118 4.570 0.030 0.000 0.359 120 c C -1.398 172.683 174.090 -0.016 0.000 1.160 120 c CA -1.097 55.241 56.329 0.016 0.000 1.232 120 c CB 1.107 43.644 42.510 0.045 0.000 1.571 120 c HN 0.932 nan 8.230 nan 0.000 0.522 121 M N 4.212 123.799 119.600 -0.021 0.000 2.436 121 M HA 0.877 5.375 4.480 0.030 0.000 0.331 121 M C 0.287 176.568 176.300 -0.032 0.000 1.135 121 M CA 0.602 55.884 55.300 -0.030 0.000 0.987 121 M CB 1.731 34.312 32.600 -0.032 0.000 1.687 121 M HN 1.471 nan 8.290 nan 0.000 0.445 122 T N 0.738 115.270 114.554 -0.036 0.000 2.584 122 T HA 0.847 5.215 4.350 0.030 0.000 0.273 122 T C -1.007 173.665 174.700 -0.046 0.000 0.978 122 T CA -0.339 61.740 62.100 -0.035 0.000 1.159 122 T CB 0.881 69.726 68.868 -0.038 0.000 1.556 122 T HN 0.863 nan 8.240 nan 0.000 0.472 123 N N -1.401 117.270 118.700 -0.049 0.000 3.364 123 N HA 0.434 5.192 4.740 0.030 0.000 0.294 123 N C 0.391 175.866 175.510 -0.059 0.000 1.562 123 N CA -0.291 52.720 53.050 -0.065 0.000 0.862 123 N CB 0.033 38.467 38.487 -0.088 0.000 1.691 123 N HN 0.546 nan 8.380 nan 0.000 0.572 124 T N -0.595 113.922 114.554 -0.063 0.000 2.851 124 T HA 0.071 4.439 4.350 0.030 0.000 0.262 124 T C -1.230 173.434 174.700 -0.061 0.000 1.043 124 T CA 1.281 63.352 62.100 -0.048 0.000 1.140 124 T CB -1.041 67.824 68.868 -0.004 0.000 0.872 124 T HN 0.535 nan 8.240 nan 0.000 0.446 125 P HA -0.048 nan 4.420 nan 0.000 0.225 125 P C 1.347 178.609 177.300 -0.063 0.000 1.141 125 P CA 0.608 63.683 63.100 -0.041 0.000 0.774 125 P CB -0.451 31.228 31.700 -0.035 0.000 0.760 126 V N -0.016 119.851 119.914 -0.078 0.000 2.490 126 V HA -0.187 3.951 4.120 0.030 0.000 0.250 126 V C 2.733 178.734 176.094 -0.156 0.000 1.061 126 V CA 1.461 63.701 62.300 -0.099 0.000 1.064 126 V CB -1.162 30.600 31.823 -0.102 0.000 0.670 126 V HN 0.005 nan 8.190 nan 0.000 0.461 127 V N -0.477 119.329 119.914 -0.179 0.000 2.660 127 V HA -0.206 3.932 4.120 0.030 0.000 0.257 127 V C 1.963 177.939 176.094 -0.197 0.000 1.088 127 V CA 1.609 63.754 62.300 -0.258 0.000 1.106 127 V CB -0.506 31.116 31.823 -0.334 0.000 0.686 127 V HN 0.417 nan 8.190 nan 0.000 0.481 128 V N -1.086 118.751 119.914 -0.128 0.000 3.064 128 V HA 0.254 4.392 4.120 0.030 0.000 0.215 128 V C 1.699 177.755 176.094 -0.064 0.000 1.167 128 V CA 1.025 63.275 62.300 -0.085 0.000 1.286 128 V CB 0.057 31.850 31.823 -0.050 0.000 1.103 128 V HN 0.440 nan 8.190 nan 0.000 0.510 129 R N -1.157 119.321 120.500 -0.037 0.000 2.346 129 R HA 0.037 4.395 4.340 0.030 0.000 0.145 129 R C 0.461 176.769 176.300 0.012 0.000 0.557 129 R CA 0.124 56.218 56.100 -0.009 0.000 0.789 129 R CB 0.507 30.811 30.300 0.005 0.000 1.270 129 R HN 0.391 nan 8.270 nan 0.000 0.505 130 E N 0.004 120.203 120.200 -0.001 0.000 2.498 130 E HA 0.174 4.541 4.350 0.030 0.000 0.203 130 E C 0.696 177.299 176.600 0.006 0.000 1.013 130 E CA 0.403 56.806 56.400 0.006 0.000 0.927 130 E CB 0.935 30.631 29.700 -0.006 0.000 1.012 130 E HN 0.394 nan 8.360 nan 0.000 0.482 131 G N 1.431 110.229 108.800 -0.003 0.000 2.647 131 G HA2 0.272 4.250 3.960 0.030 0.000 0.234 131 G HA3 0.272 4.250 3.960 0.030 0.000 0.234 131 G C -0.267 174.656 174.900 0.039 0.000 1.252 131 G CA 0.306 45.402 45.100 -0.007 0.000 0.846 131 G HN 0.174 nan 8.290 nan 0.000 0.589 132 A N 0.686 123.526 122.820 0.034 0.000 2.343 132 A HA 0.832 5.170 4.320 0.030 0.000 0.308 132 A C 0.112 177.726 177.584 0.050 0.000 1.092 132 A CA 0.092 52.187 52.037 0.096 0.000 0.751 132 A CB 1.817 20.869 19.000 0.087 0.000 1.203 132 A HN 1.570 nan 8.150 nan 0.000 0.452 133 T N -0.342 114.240 114.554 0.046 0.000 2.864 133 T HA 0.750 5.118 4.350 0.030 0.000 0.299 133 T C -1.206 173.454 174.700 -0.067 0.000 1.166 133 T CA -0.465 61.631 62.100 -0.006 0.000 1.007 133 T CB 1.391 70.261 68.868 0.004 0.000 1.219 133 T HN 1.065 nan 8.240 nan 0.000 0.506 134 V N 2.310 122.177 119.914 -0.079 0.000 3.078 134 V HA 0.762 4.900 4.120 0.030 0.000 0.311 134 V C -1.417 174.612 176.094 -0.109 0.000 1.138 134 V CA -1.101 61.077 62.300 -0.205 0.000 1.007 134 V CB 1.914 33.611 31.823 -0.209 0.000 1.045 134 V HN 1.079 nan 8.190 nan 0.000 0.432 135 Y N 0.417 120.674 120.300 -0.073 0.000 2.576 135 Y HA 0.987 5.553 4.550 0.027 0.000 0.346 135 Y C -0.294 175.578 175.900 -0.046 0.000 1.018 135 Y CA -1.384 56.682 58.100 -0.058 0.000 1.050 135 Y CB 1.788 40.212 38.460 -0.059 0.000 1.280 135 Y HN 0.833 nan 8.280 nan 0.000 0.474 136 A N 1.023 123.939 122.820 0.159 0.000 2.435 136 A HA 0.685 5.023 4.320 0.030 0.000 0.304 136 A C 0.176 177.820 177.584 0.101 0.000 1.064 136 A CA -0.419 51.671 52.037 0.089 0.000 0.727 136 A CB 1.025 20.042 19.000 0.029 0.000 1.284 136 A HN 0.888 nan 8.150 nan 0.000 0.415 137 T N 0.679 115.280 114.554 0.078 0.000 5.569 137 T HA 0.401 4.769 4.350 0.030 0.000 0.221 137 T C 1.011 175.733 174.700 0.038 0.000 0.898 137 T CA 1.253 63.381 62.100 0.047 0.000 1.651 137 T CB -0.549 68.350 68.868 0.052 0.000 1.047 137 T HN 2.452 nan 8.240 nan 0.000 0.263 138 G N -0.111 108.719 108.800 0.050 0.000 3.373 138 G HA2 0.141 4.119 3.960 0.030 0.000 0.685 138 G HA3 0.141 4.119 3.960 0.030 0.000 0.685 138 G C 0.218 175.151 174.900 0.055 0.000 1.166 138 G CA -0.216 44.911 45.100 0.045 0.000 1.063 138 G HN 0.967 nan 8.290 nan 0.000 0.481 139 T N 0.475 115.071 114.554 0.070 0.000 4.093 139 T HA -0.273 4.095 4.350 0.030 0.000 0.334 139 T C 0.784 175.569 174.700 0.142 0.000 0.773 139 T CA 2.643 64.790 62.100 0.079 0.000 1.900 139 T CB -1.630 67.267 68.868 0.049 0.000 1.911 139 T HN 2.596 nan 8.240 nan 0.000 0.844 140 H N -1.187 117.889 119.070 0.009 0.000 2.825 140 H HA -0.043 4.531 4.556 0.031 0.000 0.313 140 H C 0.745 176.076 175.328 0.005 0.000 1.034 140 H CA 1.777 57.830 56.048 0.009 0.000 1.098 140 H CB -0.979 28.787 29.762 0.007 0.000 1.011 140 H HN 1.049 nan 8.280 nan 0.000 0.784 141 A N 0.364 123.022 122.820 -0.270 0.000 2.410 141 A HA 0.005 4.343 4.320 0.030 0.000 0.220 141 A C 1.391 178.810 177.584 -0.275 0.000 2.887 141 A CA 1.071 53.012 52.037 -0.160 0.000 1.569 141 A CB -1.201 17.744 19.000 -0.091 0.000 0.172 141 A HN 0.777 nan 8.150 nan 0.000 0.550 142 Q N 0.465 119.891 119.800 -0.622 0.000 0.581 142 Q HA -0.060 4.297 4.340 0.030 0.000 0.894 142 Q C 1.321 177.211 176.000 -0.183 0.000 0.862 142 Q CA 3.133 58.663 55.803 -0.455 0.000 0.873 142 Q CB -0.314 28.029 28.738 -0.658 0.000 0.915 142 Q HN 1.387 nan 8.270 nan 0.000 0.164 143 V N -1.187 118.675 119.914 -0.087 0.000 0.691 143 V HA -0.330 3.808 4.120 0.030 0.000 0.092 143 V C 0.467 176.535 176.094 -0.044 0.000 0.770 143 V CA 1.754 64.035 62.300 -0.031 0.000 3.097 143 V CB -0.963 30.846 31.823 -0.022 0.000 0.182 143 V HN 0.850 nan 8.190 nan 0.000 0.067 144 E N 0.213 120.390 120.200 -0.039 0.000 2.349 144 E HA 0.186 4.554 4.350 0.030 0.000 0.201 144 E C 0.802 177.364 176.600 -0.064 0.000 1.087 144 E CA 0.682 57.056 56.400 -0.043 0.000 1.128 144 E CB 0.216 29.898 29.700 -0.031 0.000 1.188 144 E HN 0.762 nan 8.360 nan 0.000 0.445 145 D N -0.748 119.603 120.400 -0.082 0.000 2.324 145 D HA 0.009 4.667 4.640 0.030 0.000 0.212 145 D C 1.852 178.071 176.300 -0.135 0.000 0.984 145 D CA 0.932 54.873 54.000 -0.099 0.000 0.885 145 D CB 0.256 40.998 40.800 -0.096 0.000 0.996 145 D HN 0.226 nan 8.370 nan 0.000 0.505 146 G N 0.271 108.988 108.800 -0.138 0.000 2.394 146 G HA2 -0.245 3.733 3.960 0.030 0.000 0.214 146 G HA3 -0.245 3.733 3.960 0.030 0.000 0.214 146 G C 1.783 176.548 174.900 -0.224 0.000 1.176 146 G CA 0.650 45.644 45.100 -0.176 0.000 0.786 146 G HN 0.178 nan 8.290 nan 0.000 0.533 147 R N 0.277 120.703 120.500 -0.123 0.000 2.139 147 R HA -0.031 4.327 4.340 0.030 0.000 0.243 147 R C 2.245 178.466 176.300 -0.131 0.000 1.145 147 R CA 1.153 57.196 56.100 -0.095 0.000 0.976 147 R CB -0.965 29.308 30.300 -0.044 0.000 0.866 147 R HN 0.328 nan 8.270 nan 0.000 0.449 148 L N -0.252 120.887 121.223 -0.140 0.000 2.079 148 L HA -0.128 4.230 4.340 0.030 0.000 0.210 148 L C 1.899 178.666 176.870 -0.171 0.000 1.081 148 L CA 1.786 56.549 54.840 -0.129 0.000 0.752 148 L CB -0.386 41.603 42.059 -0.115 0.000 0.896 148 L HN 0.255 nan 8.230 nan 0.000 0.433 149 M N -0.788 118.638 119.600 -0.291 0.000 2.059 149 M HA -0.237 4.261 4.480 0.030 0.000 0.259 149 M C 2.022 178.137 176.300 -0.307 0.000 1.072 149 M CA 1.633 56.700 55.300 -0.388 0.000 1.117 149 M CB -1.244 30.866 32.600 -0.818 0.000 1.320 149 M HN 0.354 nan 8.290 nan 0.000 0.408 150 E N 0.237 120.229 120.200 -0.348 0.000 2.495 150 E HA -0.157 4.211 4.350 0.030 0.000 0.204 150 E C 1.447 178.033 176.600 -0.024 0.000 1.163 150 E CA 0.377 56.746 56.400 -0.053 0.000 0.922 150 E CB 0.213 29.963 29.700 0.083 0.000 0.918 150 E HN 0.562 nan 8.360 nan 0.000 0.537 151 Q N -0.859 118.910 119.800 -0.052 0.000 2.606 151 Q HA 0.015 4.373 4.340 0.030 0.000 0.215 151 Q C 1.929 177.934 176.000 0.009 0.000 0.908 151 Q CA 0.032 55.825 55.803 -0.017 0.000 0.908 151 Q CB -0.052 28.663 28.738 -0.039 0.000 1.120 151 Q HN 0.242 nan 8.270 nan 0.000 0.628 152 L N 0.916 122.127 121.223 -0.019 0.000 2.191 152 L HA -0.087 4.271 4.340 0.030 0.000 0.212 152 L C 1.466 178.430 176.870 0.158 0.000 1.103 152 L CA 1.733 56.566 54.840 -0.012 0.000 0.769 152 L CB -0.102 41.902 42.059 -0.092 0.000 0.908 152 L HN 0.164 nan 8.230 nan 0.000 0.438 153 L N -2.259 119.045 121.223 0.134 0.000 2.362 153 L HA 0.140 4.498 4.340 0.030 0.000 0.204 153 L C 2.228 179.181 176.870 0.138 0.000 1.060 153 L CA 0.754 55.703 54.840 0.183 0.000 0.827 153 L CB -0.755 41.380 42.059 0.126 0.000 1.027 153 L HN 0.087 nan 8.230 nan 0.000 0.474 154 S N 0.117 115.870 115.700 0.089 0.000 2.626 154 S HA -0.102 4.385 4.470 0.030 0.000 0.245 154 S C 1.753 176.423 174.600 0.117 0.000 0.973 154 S CA 1.126 59.374 58.200 0.081 0.000 0.959 154 S CB -0.279 62.950 63.200 0.048 0.000 0.762 154 S HN 0.549 nan 8.310 nan 0.000 0.539 155 S N -0.709 115.071 115.700 0.134 0.000 2.523 155 S HA 0.234 4.722 4.470 0.030 0.000 0.217 155 S C 0.436 175.124 174.600 0.146 0.000 0.996 155 S CA -0.061 58.222 58.200 0.139 0.000 0.921 155 S CB 0.683 63.974 63.200 0.152 0.000 0.829 155 S HN 0.266 nan 8.310 nan 0.000 0.495 156 V N 0.808 120.810 119.914 0.146 0.000 2.792 156 V HA 0.738 4.876 4.120 0.030 0.000 0.360 156 V C 0.923 177.053 176.094 0.061 0.000 1.306 156 V CA -0.126 62.222 62.300 0.079 0.000 1.245 156 V CB -0.431 31.403 31.823 0.018 0.000 1.382 156 V HN 0.616 nan 8.190 nan 0.000 0.636 157 G N 0.490 109.351 108.800 0.101 0.000 2.535 157 G HA2 0.170 4.148 3.960 0.030 0.000 0.095 157 G HA3 0.170 4.148 3.960 0.030 0.000 0.095 157 G C -0.559 174.493 174.900 0.252 0.000 2.409 157 G CA 0.477 45.650 45.100 0.122 0.000 1.254 157 G HN 0.904 nan 8.290 nan 0.000 0.367 158 F N 0.242 120.214 119.950 0.037 0.000 2.746 158 F HA 0.474 5.019 4.527 0.029 0.000 0.319 158 F C -1.006 174.823 175.800 0.048 0.000 1.091 158 F CA -0.829 57.194 58.000 0.039 0.000 0.957 158 F CB 0.043 39.053 39.000 0.015 0.000 1.256 158 F HN 0.787 nan 8.300 nan 0.000 0.477 159 C N 1.762 120.431 119.300 -1.050 0.000 3.336 159 C HA 1.039 5.517 4.460 0.030 0.000 0.352 159 C C -0.418 174.011 174.990 -0.935 0.000 1.567 159 C CA -0.563 58.010 59.018 -0.742 0.000 1.328 159 C CB 1.902 29.597 27.740 -0.076 0.000 1.922 159 C HN 1.113 nan 8.230 nan 0.000 0.439 160 T N 0.737 114.926 114.554 -0.608 0.000 2.868 160 T HA 0.302 4.669 4.350 0.030 0.000 0.321 160 T C -2.329 171.868 174.700 -0.838 0.000 1.853 160 T CA -0.553 61.237 62.100 -0.515 0.000 1.020 160 T CB 0.876 69.542 68.868 -0.337 0.000 1.902 160 T HN 0.926 nan 8.240 nan 0.000 0.528 161 E N 1.311 121.137 120.200 -0.623 0.000 2.288 161 E HA 0.790 5.157 4.350 0.030 0.000 0.268 161 E C -1.545 174.905 176.600 -0.251 0.000 0.885 161 E CA -0.774 55.264 56.400 -0.603 0.000 0.767 161 E CB 2.103 31.512 29.700 -0.485 0.000 1.220 161 E HN 0.499 nan 8.360 nan 0.000 0.427 162 V N 0.491 120.292 119.914 -0.188 0.000 3.147 162 V HA 0.190 4.328 4.120 0.030 0.000 0.299 162 V C -0.455 175.601 176.094 -0.065 0.000 1.302 162 V CA -1.255 60.987 62.300 -0.096 0.000 1.015 162 V CB 1.626 33.399 31.823 -0.083 0.000 1.086 162 V HN 0.831 nan 8.190 nan 0.000 0.437 163 E N 2.077 122.257 120.200 -0.033 0.000 2.975 163 E HA -0.224 4.144 4.350 0.030 0.000 0.269 163 E C 0.877 177.464 176.600 -0.022 0.000 0.905 163 E CA 0.928 57.318 56.400 -0.017 0.000 0.967 163 E CB 0.859 30.554 29.700 -0.009 0.000 0.925 163 E HN 0.927 nan 8.360 nan 0.000 0.507 164 E N 3.131 123.324 120.200 -0.012 0.000 2.147 164 E HA -0.310 4.058 4.350 0.030 0.000 0.199 164 E C 1.171 177.763 176.600 -0.013 0.000 1.005 164 E CA 2.088 58.481 56.400 -0.012 0.000 0.810 164 E CB -0.149 29.551 29.700 -0.000 0.000 0.736 164 E HN 0.722 nan 8.360 nan 0.000 0.460 165 D N 0.462 120.856 120.400 -0.009 0.000 2.254 165 D HA -0.245 4.412 4.640 0.030 0.000 0.201 165 D C 1.933 178.226 176.300 -0.012 0.000 0.998 165 D CA 1.435 55.431 54.000 -0.008 0.000 0.885 165 D CB -0.494 40.303 40.800 -0.006 0.000 0.915 165 D HN 0.387 nan 8.370 nan 0.000 0.460 166 L N -0.262 120.950 121.223 -0.018 0.000 2.131 166 L HA 0.034 4.392 4.340 0.030 0.000 0.206 166 L C 2.594 179.451 176.870 -0.022 0.000 1.087 166 L CA 0.376 55.203 54.840 -0.021 0.000 0.767 166 L CB -0.396 41.645 42.059 -0.030 0.000 0.917 166 L HN 0.060 nan 8.230 nan 0.000 0.441 167 I N 0.488 121.043 120.570 -0.026 0.000 2.147 167 I HA -0.432 3.756 4.170 0.030 0.000 0.245 167 I C 2.192 178.299 176.117 -0.017 0.000 1.059 167 I CA 1.585 62.870 61.300 -0.025 0.000 1.320 167 I CB -0.578 37.409 38.000 -0.021 0.000 1.021 167 I HN 0.372 nan 8.210 nan 0.000 0.415 168 D N 0.975 121.368 120.400 -0.011 0.000 2.116 168 D HA -0.229 4.429 4.640 0.030 0.000 0.193 168 D C 2.197 178.494 176.300 -0.004 0.000 0.998 168 D CA 1.885 55.882 54.000 -0.005 0.000 0.836 168 D CB -0.206 40.593 40.800 -0.003 0.000 0.951 168 D HN 0.481 nan 8.370 nan 0.000 0.449 169 A N 1.114 123.930 122.820 -0.007 0.000 1.828 169 A HA -0.158 4.180 4.320 0.030 0.000 0.215 169 A C 2.647 180.228 177.584 -0.005 0.000 1.203 169 A CA 1.767 53.801 52.037 -0.005 0.000 0.614 169 A CB -1.067 17.928 19.000 -0.008 0.000 0.844 169 A HN 0.121 nan 8.150 nan 0.000 0.445 170 V N 0.320 120.227 119.914 -0.013 0.000 2.313 170 V HA -0.344 3.794 4.120 0.030 0.000 0.253 170 V C 2.724 178.806 176.094 -0.019 0.000 1.070 170 V CA 2.709 64.999 62.300 -0.017 0.000 1.057 170 V CB -1.613 30.194 31.823 -0.027 0.000 0.653 170 V HN 0.688 nan 8.190 nan 0.000 0.450 171 T N 0.181 114.724 114.554 -0.018 0.000 2.622 171 T HA -0.141 4.227 4.350 0.030 0.000 0.266 171 T C 1.963 176.656 174.700 -0.012 0.000 1.047 171 T CA 1.673 63.760 62.100 -0.021 0.000 1.159 171 T CB -0.925 67.936 68.868 -0.013 0.000 0.863 171 T HN 0.637 nan 8.240 nan 0.000 0.422 172 G N 1.638 110.445 108.800 0.012 0.000 2.529 172 G HA2 -0.194 3.784 3.960 0.030 0.000 0.219 172 G HA3 -0.194 3.784 3.960 0.030 0.000 0.219 172 G C 1.330 176.275 174.900 0.075 0.000 1.177 172 G CA 1.227 46.357 45.100 0.049 0.000 0.773 172 G HN 0.365 nan 8.290 nan 0.000 0.573 173 L N 1.019 122.265 121.223 0.038 0.000 1.883 173 L HA 0.098 4.456 4.340 0.030 0.000 0.221 173 L C 3.188 180.035 176.870 -0.038 0.000 1.122 173 L CA 2.538 57.400 54.840 0.037 0.000 1.006 173 L CB -1.108 40.961 42.059 0.017 0.000 0.960 173 L HN 0.324 nan 8.230 nan 0.000 0.533 174 S N -0.291 115.382 115.700 -0.046 0.000 2.381 174 S HA -0.207 4.281 4.470 0.030 0.000 0.230 174 S C 2.072 176.598 174.600 -0.124 0.000 1.052 174 S CA 1.536 59.689 58.200 -0.078 0.000 1.068 174 S CB -2.038 61.139 63.200 -0.038 0.000 0.918 174 S HN 0.698 nan 8.310 nan 0.000 0.448 175 G N 0.949 109.692 108.800 -0.095 0.000 2.553 175 G HA2 -0.204 3.774 3.960 0.030 0.000 0.218 175 G HA3 -0.204 3.774 3.960 0.030 0.000 0.218 175 G C 1.657 176.449 174.900 -0.181 0.000 1.195 175 G CA 1.310 46.346 45.100 -0.106 0.000 0.779 175 G HN 0.639 nan 8.290 nan 0.000 0.577 176 S N 0.389 115.954 115.700 -0.226 0.000 2.486 176 S HA 0.150 4.637 4.470 0.030 0.000 0.220 176 S C 2.434 176.413 174.600 -1.036 0.000 1.011 176 S CA 0.742 58.693 58.200 -0.415 0.000 0.921 176 S CB -0.203 62.909 63.200 -0.148 0.000 0.785 176 S HN 0.626 nan 8.310 nan 0.000 0.517 177 G N 3.369 111.619 108.800 -0.915 0.000 2.759 177 G HA2 -0.293 3.685 3.960 0.030 0.000 0.224 177 G HA3 -0.293 3.685 3.960 0.030 0.000 0.224 177 G C -0.797 173.575 174.900 -0.880 0.000 1.173 177 G CA 1.584 46.119 45.100 -0.942 0.000 0.770 177 G HN 0.399 nan 8.290 nan 0.000 0.626 178 P HA -0.180 nan 4.420 nan 0.000 0.217 178 P C 2.279 179.032 177.300 -0.912 0.000 1.158 178 P CA 2.438 65.067 63.100 -0.784 0.000 0.887 178 P CB -0.301 30.974 31.700 -0.708 0.000 0.792 179 A N -1.155 121.261 122.820 -0.674 0.000 1.859 179 A HA -0.280 4.058 4.320 0.030 0.000 0.217 179 A C 2.148 179.695 177.584 -0.062 0.000 1.198 179 A CA 2.010 53.866 52.037 -0.302 0.000 0.629 179 A CB -2.025 16.890 19.000 -0.142 0.000 0.830 179 A HN 0.252 nan 8.150 nan 0.000 0.446 180 Y N -0.394 119.836 120.300 -0.116 0.000 2.014 180 Y HA -0.246 4.323 4.550 0.032 0.000 0.272 180 Y C 3.076 178.960 175.900 -0.026 0.000 1.164 180 Y CA 0.585 58.651 58.100 -0.057 0.000 1.114 180 Y CB -0.841 37.576 38.460 -0.071 0.000 0.961 180 Y HN 0.378 nan 8.280 nan 0.000 0.489 181 A N 1.025 123.878 122.820 0.056 0.000 1.881 181 A HA -0.262 4.075 4.320 0.030 0.000 0.219 181 A C 2.100 179.793 177.584 0.183 0.000 1.215 181 A CA 2.134 54.201 52.037 0.051 0.000 0.648 181 A CB -1.622 17.327 19.000 -0.085 0.000 0.832 181 A HN 0.574 nan 8.150 nan 0.000 0.455 182 F N -0.035 119.936 119.950 0.035 0.000 2.154 182 F HA -0.227 4.314 4.527 0.024 0.000 0.301 182 F C 2.829 178.657 175.800 0.047 0.000 1.087 182 F CA 1.126 59.143 58.000 0.028 0.000 1.274 182 F CB -0.608 38.399 39.000 0.012 0.000 1.009 182 F HN 0.222 nan 8.300 nan 0.000 0.485 183 T N 0.079 114.786 114.554 0.255 0.000 2.668 183 T HA -0.160 4.208 4.350 0.030 0.000 0.262 183 T C 2.249 177.039 174.700 0.150 0.000 1.045 183 T CA 1.161 63.366 62.100 0.175 0.000 1.152 183 T CB -0.641 68.321 68.868 0.156 0.000 0.864 183 T HN 0.316 nan 8.240 nan 0.000 0.419 184 A N 1.450 124.367 122.820 0.162 0.000 1.884 184 A HA -0.144 4.194 4.320 0.030 0.000 0.219 184 A C 2.339 179.996 177.584 0.121 0.000 1.197 184 A CA 1.683 53.811 52.037 0.151 0.000 0.637 184 A CB -1.147 17.955 19.000 0.169 0.000 0.827 184 A HN 0.484 nan 8.150 nan 0.000 0.450 185 L N -0.774 120.529 121.223 0.133 0.000 2.012 185 L HA -0.221 4.137 4.340 0.030 0.000 0.210 185 L C 2.541 179.454 176.870 0.072 0.000 1.073 185 L CA 1.827 56.728 54.840 0.102 0.000 0.748 185 L CB -0.625 41.507 42.059 0.121 0.000 0.891 185 L HN 0.478 nan 8.230 nan 0.000 0.431 186 D N -0.087 120.359 120.400 0.077 0.000 2.182 186 D HA -0.169 4.489 4.640 0.030 0.000 0.201 186 D C 2.011 178.339 176.300 0.046 0.000 0.986 186 D CA 1.358 55.389 54.000 0.050 0.000 0.847 186 D CB 0.199 41.031 40.800 0.053 0.000 0.942 186 D HN 0.292 nan 8.370 nan 0.000 0.467 187 A N 0.709 123.564 122.820 0.059 0.000 1.824 187 A HA -0.124 4.214 4.320 0.030 0.000 0.215 187 A C 2.587 180.192 177.584 0.034 0.000 1.209 187 A CA 1.610 53.676 52.037 0.049 0.000 0.614 187 A CB -1.191 17.849 19.000 0.065 0.000 0.852 187 A HN 0.338 nan 8.150 nan 0.000 0.447 188 L N -0.625 120.619 121.223 0.036 0.000 2.034 188 L HA -0.351 4.007 4.340 0.030 0.000 0.217 188 L C 3.099 179.979 176.870 0.016 0.000 1.077 188 L CA 1.502 56.355 54.840 0.021 0.000 0.769 188 L CB -0.901 41.173 42.059 0.025 0.000 0.890 188 L HN 0.528 nan 8.230 nan 0.000 0.435 189 A N 0.305 123.138 122.820 0.021 0.000 1.870 189 A HA -0.322 4.016 4.320 0.030 0.000 0.219 189 A C 1.985 179.575 177.584 0.010 0.000 1.224 189 A CA 2.457 54.502 52.037 0.014 0.000 0.650 189 A CB -0.917 18.091 19.000 0.013 0.000 0.836 189 A HN 0.486 nan 8.150 nan 0.000 0.454 190 D N -0.623 119.784 120.400 0.012 0.000 2.123 190 D HA -0.114 4.544 4.640 0.030 0.000 0.196 190 D C 2.058 178.363 176.300 0.007 0.000 0.992 190 D CA 1.445 55.451 54.000 0.010 0.000 0.833 190 D CB -0.824 39.984 40.800 0.013 0.000 0.954 190 D HN 0.494 nan 8.370 nan 0.000 0.455 191 G N 1.111 109.916 108.800 0.008 0.000 2.628 191 G HA2 -0.292 3.686 3.960 0.030 0.000 0.217 191 G HA3 -0.292 3.686 3.960 0.030 0.000 0.217 191 G C 1.723 176.623 174.900 0.000 0.000 1.240 191 G CA 1.637 46.738 45.100 0.003 0.000 0.792 191 G HN 0.398 nan 8.290 nan 0.000 0.593 192 G N 0.073 108.873 108.800 0.000 0.000 2.459 192 G HA2 -0.186 3.792 3.960 0.030 0.000 0.217 192 G HA3 -0.186 3.792 3.960 0.030 0.000 0.217 192 G C 1.825 176.725 174.900 -0.001 0.000 1.183 192 G CA 1.529 46.628 45.100 -0.001 0.000 0.776 192 G HN 0.402 nan 8.290 nan 0.000 0.552 193 V N 1.128 121.042 119.914 0.001 0.000 2.439 193 V HA -0.267 3.871 4.120 0.030 0.000 0.253 193 V C 2.675 178.769 176.094 0.000 0.000 1.074 193 V CA 2.409 64.710 62.300 0.001 0.000 1.076 193 V CB -0.477 31.347 31.823 0.001 0.000 0.664 193 V HN 0.522 nan 8.190 nan 0.000 0.461 194 K N -0.371 120.029 120.400 0.001 0.000 2.057 194 K HA -0.163 4.175 4.320 0.030 0.000 0.207 194 K C 1.974 178.574 176.600 0.000 0.000 1.049 194 K CA 1.423 57.711 56.287 0.001 0.000 0.931 194 K CB -0.110 32.391 32.500 0.002 0.000 0.714 194 K HN 0.278 nan 8.250 nan 0.000 0.440 195 M N -0.370 119.230 119.600 -0.001 0.000 2.686 195 M HA 0.057 4.555 4.480 0.030 0.000 0.246 195 M C 1.335 177.634 176.300 -0.002 0.000 1.096 195 M CA 1.299 56.598 55.300 -0.002 0.000 1.076 195 M CB 0.095 32.693 32.600 -0.003 0.000 1.504 195 M HN 0.606 nan 8.290 nan 0.000 0.524 196 G N -0.240 108.559 108.800 -0.002 0.000 2.481 196 G HA2 -0.155 3.823 3.960 0.030 0.000 0.200 196 G HA3 -0.155 3.823 3.960 0.030 0.000 0.200 196 G C 0.250 175.149 174.900 -0.002 0.000 1.012 196 G CA -0.529 44.570 45.100 -0.002 0.000 0.676 196 G HN 0.346 nan 8.290 nan 0.000 0.488 197 L N 3.230 124.452 121.223 -0.002 0.000 2.536 197 L HA 0.210 4.568 4.340 0.030 0.000 0.294 197 L C -1.096 175.773 176.870 -0.002 0.000 1.257 197 L CA -0.630 54.209 54.840 -0.002 0.000 0.850 197 L CB -0.201 41.857 42.059 -0.002 0.000 1.105 197 L HN 0.218 nan 8.230 nan 0.000 0.517 198 P HA 0.142 nan 4.420 nan 0.000 0.276 198 P C -0.048 177.251 177.300 -0.003 0.000 1.252 198 P CA -0.618 62.481 63.100 -0.002 0.000 0.802 198 P CB 1.099 32.798 31.700 -0.003 0.000 1.035 199 R N 2.020 122.519 120.500 -0.003 0.000 2.127 199 R HA -0.165 4.193 4.340 0.030 0.000 0.228 199 R C 2.500 178.797 176.300 -0.005 0.000 1.125 199 R CA 2.129 58.227 56.100 -0.003 0.000 0.904 199 R CB -1.389 28.908 30.300 -0.004 0.000 0.831 199 R HN 0.396 nan 8.270 nan 0.000 0.431 200 R N -0.388 120.108 120.500 -0.007 0.000 2.113 200 R HA -0.185 4.173 4.340 0.030 0.000 0.231 200 R C 2.326 178.622 176.300 -0.006 0.000 1.129 200 R CA 2.071 58.166 56.100 -0.009 0.000 0.915 200 R CB -0.932 29.363 30.300 -0.010 0.000 0.837 200 R HN 0.308 nan 8.270 nan 0.000 0.430 201 L N 0.770 121.990 121.223 -0.005 0.000 2.113 201 L HA -0.318 4.040 4.340 0.030 0.000 0.221 201 L C 2.077 178.946 176.870 -0.002 0.000 1.084 201 L CA 2.488 57.326 54.840 -0.003 0.000 0.787 201 L CB -0.812 41.245 42.059 -0.003 0.000 0.893 201 L HN 0.342 nan 8.230 nan 0.000 0.440 202 A N -0.891 121.928 122.820 -0.002 0.000 1.829 202 A HA -0.185 4.153 4.320 0.030 0.000 0.216 202 A C 2.203 179.788 177.584 0.003 0.000 1.207 202 A CA 2.755 54.792 52.037 0.000 0.000 0.622 202 A CB -1.408 17.592 19.000 0.001 0.000 0.846 202 A HN 0.347 nan 8.150 nan 0.000 0.447 203 V N 0.812 120.727 119.914 0.002 0.000 2.277 203 V HA -0.394 3.744 4.120 0.030 0.000 0.255 203 V C 2.759 178.856 176.094 0.005 0.000 1.074 203 V CA 2.518 64.820 62.300 0.003 0.000 1.058 203 V CB -1.163 30.656 31.823 -0.007 0.000 0.656 203 V HN 0.520 nan 8.190 nan 0.000 0.449 204 R N -0.029 120.470 120.500 -0.000 0.000 2.094 204 R HA -0.151 4.207 4.340 0.030 0.000 0.239 204 R C 2.179 178.482 176.300 0.005 0.000 1.137 204 R CA 1.701 57.801 56.100 -0.000 0.000 0.943 204 R CB -1.423 28.875 30.300 -0.003 0.000 0.850 204 R HN 0.469 nan 8.270 nan 0.000 0.433 205 L N -0.117 121.109 121.223 0.005 0.000 1.994 205 L HA -0.060 4.298 4.340 0.030 0.000 0.208 205 L C 2.638 179.514 176.870 0.010 0.000 1.071 205 L CA 1.877 56.720 54.840 0.006 0.000 0.745 205 L CB -1.093 40.968 42.059 0.003 0.000 0.892 205 L HN 0.348 nan 8.230 nan 0.000 0.431 206 G N -0.548 108.259 108.800 0.012 0.000 2.476 206 G HA2 -0.319 3.659 3.960 0.030 0.000 0.218 206 G HA3 -0.319 3.659 3.960 0.030 0.000 0.218 206 G C 1.740 176.656 174.900 0.027 0.000 1.164 206 G CA 1.049 46.160 45.100 0.019 0.000 0.768 206 G HN 0.487 nan 8.290 nan 0.000 0.560 207 A N 0.432 123.268 122.820 0.028 0.000 1.859 207 A HA -0.248 4.090 4.320 0.030 0.000 0.218 207 A C 2.344 179.946 177.584 0.029 0.000 1.209 207 A CA 2.667 54.726 52.037 0.035 0.000 0.639 207 A CB -0.831 18.184 19.000 0.025 0.000 0.835 207 A HN 0.433 nan 8.150 nan 0.000 0.450 208 Q N -0.261 119.551 119.800 0.020 0.000 2.133 208 Q HA -0.159 4.199 4.340 0.030 0.000 0.208 208 Q C 2.042 178.052 176.000 0.017 0.000 0.991 208 Q CA 2.633 58.446 55.803 0.016 0.000 0.867 208 Q CB -0.749 27.996 28.738 0.011 0.000 0.911 208 Q HN 0.617 nan 8.270 nan 0.000 0.417 209 A N 0.159 122.989 122.820 0.017 0.000 1.892 209 A HA -0.215 4.123 4.320 0.030 0.000 0.218 209 A C 2.146 179.741 177.584 0.019 0.000 1.188 209 A CA 1.901 53.947 52.037 0.016 0.000 0.631 209 A CB -0.968 18.041 19.000 0.014 0.000 0.822 209 A HN 0.476 nan 8.150 nan 0.000 0.447 210 L N -0.989 120.249 121.223 0.026 0.000 2.027 210 L HA -0.128 4.230 4.340 0.030 0.000 0.206 210 L C 2.565 179.444 176.870 0.016 0.000 1.074 210 L CA 0.710 55.566 54.840 0.028 0.000 0.745 210 L CB -0.724 41.362 42.059 0.044 0.000 0.898 210 L HN 0.370 nan 8.230 nan 0.000 0.433 211 L N 0.773 122.007 121.223 0.018 0.000 1.997 211 L HA -0.195 4.163 4.340 0.030 0.000 0.216 211 L C 2.316 179.187 176.870 0.000 0.000 1.074 211 L CA 2.523 57.369 54.840 0.010 0.000 0.763 211 L CB -1.631 40.438 42.059 0.016 0.000 0.890 211 L HN 0.290 nan 8.230 nan 0.000 0.434 212 G N -1.095 107.709 108.800 0.007 0.000 2.575 212 G HA2 -0.231 3.747 3.960 0.030 0.000 0.215 212 G HA3 -0.231 3.747 3.960 0.030 0.000 0.215 212 G C 1.682 176.580 174.900 -0.004 0.000 1.262 212 G CA 1.836 46.940 45.100 0.007 0.000 0.807 212 G HN 0.658 nan 8.290 nan 0.000 0.567 213 A N 1.267 124.088 122.820 0.001 0.000 1.906 213 A HA -0.134 4.204 4.320 0.030 0.000 0.222 213 A C 2.842 180.412 177.584 -0.024 0.000 1.282 213 A CA 3.697 55.733 52.037 -0.002 0.000 0.675 213 A CB -1.375 17.631 19.000 0.010 0.000 0.838 213 A HN 1.345 nan 8.150 nan 0.000 0.469 214 A N -0.565 122.235 122.820 -0.032 0.000 1.859 214 A HA -0.321 4.017 4.320 0.030 0.000 0.218 214 A C 2.115 179.623 177.584 -0.127 0.000 1.242 214 A CA 2.998 54.995 52.037 -0.067 0.000 0.661 214 A CB -0.961 18.002 19.000 -0.061 0.000 0.842 214 A HN 0.673 nan 8.150 nan 0.000 0.455 215 K N -1.095 119.220 120.400 -0.142 0.000 2.071 215 K HA -0.297 4.041 4.320 0.030 0.000 0.217 215 K C 2.192 178.624 176.600 -0.279 0.000 1.054 215 K CA 2.427 58.557 56.287 -0.262 0.000 0.937 215 K CB -0.332 32.107 32.500 -0.102 0.000 0.719 215 K HN 0.539 nan 8.250 nan 0.000 0.454 216 M N 0.399 119.944 119.600 -0.090 0.000 2.082 216 M HA -0.230 4.268 4.480 0.030 0.000 0.258 216 M C 2.152 178.420 176.300 -0.052 0.000 1.071 216 M CA 1.778 57.064 55.300 -0.024 0.000 1.103 216 M CB -0.301 32.302 32.600 0.004 0.000 1.307 216 M HN 0.352 nan 8.290 nan 0.000 0.409 217 L N 0.673 121.858 121.223 -0.064 0.000 2.013 217 L HA -0.217 4.141 4.340 0.030 0.000 0.212 217 L C 2.001 178.811 176.870 -0.099 0.000 1.073 217 L CA 1.871 56.677 54.840 -0.057 0.000 0.753 217 L CB -0.814 41.216 42.059 -0.048 0.000 0.890 217 L HN 0.408 nan 8.230 nan 0.000 0.432 218 L N -1.214 119.894 121.223 -0.192 0.000 1.944 218 L HA -0.291 4.067 4.340 0.030 0.000 0.218 218 L C 2.721 179.483 176.870 -0.180 0.000 1.075 218 L CA 1.667 56.352 54.840 -0.258 0.000 0.767 218 L CB -1.227 40.579 42.059 -0.422 0.000 0.890 218 L HN 0.389 nan 8.230 nan 0.000 0.434 219 H N -0.228 118.813 119.070 -0.049 0.000 2.253 219 H HA -0.097 4.462 4.556 0.005 0.000 0.296 219 H C 2.378 177.690 175.328 -0.026 0.000 1.074 219 H CA 1.415 57.441 56.048 -0.036 0.000 1.263 219 H CB -0.832 28.915 29.762 -0.024 0.000 1.363 219 H HN 0.274 nan 8.280 nan 0.000 0.489 220 S N 0.191 115.961 115.700 0.116 0.000 2.555 220 S HA -0.283 4.205 4.470 0.030 0.000 0.267 220 S C 1.602 176.222 174.600 0.033 0.000 1.109 220 S CA 2.790 61.026 58.200 0.060 0.000 1.578 220 S CB -0.118 63.107 63.200 0.041 0.000 1.234 220 S HN 0.847 nan 8.310 nan 0.000 0.413 221 E N -2.985 117.224 120.200 0.014 0.000 3.329 221 E HA -0.247 4.121 4.350 0.030 0.000 0.126 221 E C 1.136 177.748 176.600 0.021 0.000 0.652 221 E CA 0.730 57.131 56.400 0.002 0.000 3.052 221 E CB -1.529 28.175 29.700 0.006 0.000 1.270 221 E HN 0.189 nan 8.360 nan 0.000 0.771 222 Q N 1.098 120.924 119.800 0.043 0.000 2.701 222 Q HA -0.272 4.086 4.340 0.030 0.000 0.252 222 Q C 0.391 176.483 176.000 0.153 0.000 1.114 222 Q CA 2.849 58.697 55.803 0.076 0.000 1.030 222 Q CB -0.988 27.791 28.738 0.068 0.000 0.912 222 Q HN 0.847 nan 8.270 nan 0.000 0.614 223 H N -2.584 116.486 119.070 0.001 0.000 3.273 223 H HA 0.027 4.601 4.556 0.030 0.000 0.384 223 H C -2.300 173.031 175.328 0.004 0.000 1.523 223 H CA -0.181 55.868 56.048 0.002 0.000 1.792 223 H CB 0.063 29.827 29.762 0.004 0.000 2.678 223 H HN -0.050 nan 8.280 nan 0.000 0.465 224 P HA -0.155 nan 4.420 nan 0.000 0.218 224 P C 1.353 178.750 177.300 0.162 0.000 1.152 224 P CA 2.629 65.846 63.100 0.194 0.000 0.857 224 P CB 0.020 31.816 31.700 0.160 0.000 0.787 225 G N -0.496 108.408 108.800 0.173 0.000 2.453 225 G HA2 -0.304 3.674 3.960 0.030 0.000 0.215 225 G HA3 -0.304 3.674 3.960 0.030 0.000 0.215 225 G C 1.678 176.544 174.900 -0.056 0.000 1.201 225 G CA 1.083 46.146 45.100 -0.063 0.000 0.784 225 G HN 0.243 nan 8.290 nan 0.000 0.545 226 Q N 0.415 120.170 119.800 -0.075 0.000 2.029 226 Q HA -0.126 4.232 4.340 0.030 0.000 0.209 226 Q C 2.556 178.562 176.000 0.010 0.000 0.999 226 Q CA 1.669 57.458 55.803 -0.024 0.000 0.857 226 Q CB -0.686 28.062 28.738 0.017 0.000 0.926 226 Q HN 0.480 nan 8.270 nan 0.000 0.415 227 L N 0.373 121.619 121.223 0.037 0.000 2.051 227 L HA -0.278 4.080 4.340 0.030 0.000 0.214 227 L C 2.662 179.546 176.870 0.024 0.000 1.076 227 L CA 2.061 56.921 54.840 0.033 0.000 0.758 227 L CB -0.867 41.218 42.059 0.042 0.000 0.890 227 L HN 0.389 nan 8.230 nan 0.000 0.433 228 K N 0.468 120.883 120.400 0.025 0.000 2.032 228 K HA -0.238 4.100 4.320 0.030 0.000 0.209 228 K C 1.612 178.219 176.600 0.011 0.000 1.048 228 K CA 2.239 58.538 56.287 0.020 0.000 0.927 228 K CB -0.099 32.415 32.500 0.024 0.000 0.712 228 K HN 0.273 nan 8.250 nan 0.000 0.441 229 D N 0.915 121.316 120.400 0.002 0.000 2.104 229 D HA -0.159 4.499 4.640 0.030 0.000 0.194 229 D C 1.423 177.725 176.300 0.004 0.000 0.994 229 D CA 1.204 55.204 54.000 -0.001 0.000 0.830 229 D CB -0.637 40.157 40.800 -0.011 0.000 0.959 229 D HN 0.291 nan 8.370 nan 0.000 0.452 230 N N -0.319 118.385 118.700 0.006 0.000 2.635 230 N HA -0.059 4.699 4.740 0.030 0.000 0.191 230 N C 0.692 176.207 175.510 0.008 0.000 1.155 230 N CA 0.253 53.307 53.050 0.008 0.000 0.927 230 N CB 0.305 38.799 38.487 0.011 0.000 0.976 230 N HN 0.140 nan 8.380 nan 0.000 0.448 231 V N -1.431 118.488 119.914 0.009 0.000 3.330 231 V HA 0.215 4.353 4.120 0.030 0.000 0.309 231 V C -0.003 176.096 176.094 0.008 0.000 1.481 231 V CA -0.071 62.234 62.300 0.008 0.000 1.068 231 V CB 0.329 32.158 31.823 0.009 0.000 0.935 231 V HN -0.045 nan 8.190 nan 0.000 0.453 232 S N 2.100 117.806 115.700 0.010 0.000 2.601 232 S HA 0.399 4.887 4.470 0.030 0.000 0.312 232 S C 0.346 174.953 174.600 0.012 0.000 1.107 232 S CA -0.385 57.824 58.200 0.014 0.000 1.129 232 S CB 1.221 64.433 63.200 0.020 0.000 0.982 232 S HN 0.557 nan 8.310 nan 0.000 0.469 233 S N 3.190 118.895 115.700 0.008 0.000 2.548 233 S HA 0.273 4.761 4.470 0.030 0.000 0.277 233 S C -1.929 172.678 174.600 0.011 0.000 1.315 233 S CA -1.011 57.191 58.200 0.004 0.000 1.050 233 S CB 0.540 63.736 63.200 -0.006 0.000 0.918 233 S HN 0.270 nan 8.310 nan 0.000 0.497 234 P HA -0.133 nan 4.420 nan 0.000 0.218 234 P C 1.664 178.980 177.300 0.026 0.000 1.150 234 P CA 1.760 64.870 63.100 0.016 0.000 0.841 234 P CB -0.395 31.310 31.700 0.007 0.000 0.784 235 G N -1.262 107.543 108.800 0.009 0.000 2.771 235 G HA2 0.127 4.105 3.960 0.030 0.000 0.214 235 G HA3 0.127 4.105 3.960 0.030 0.000 0.214 235 G C 0.875 175.773 174.900 -0.004 0.000 1.331 235 G CA 1.300 46.395 45.100 -0.007 0.000 0.812 235 G HN 0.579 nan 8.290 nan 0.000 0.628 236 G N -3.230 105.539 108.800 -0.050 0.000 2.591 236 G HA2 0.485 4.463 3.960 0.030 0.000 0.104 236 G HA3 0.485 4.463 3.960 0.030 0.000 0.104 236 G C 0.862 175.683 174.900 -0.132 0.000 1.097 236 G CA 1.662 46.711 45.100 -0.085 0.000 1.076 236 G HN 1.715 nan 8.290 nan 0.000 0.485 237 A N -2.236 120.407 122.820 -0.295 0.000 1.467 237 A HA -0.319 4.019 4.320 0.030 0.000 0.224 237 A C 2.184 179.760 177.584 -0.012 0.000 0.387 237 A CA 3.376 55.332 52.037 -0.135 0.000 1.098 237 A CB -2.272 16.669 19.000 -0.097 0.000 1.464 237 A HN 1.909 nan 8.150 nan 0.000 0.719 238 T N -1.060 113.499 114.554 0.009 0.000 2.837 238 T HA 0.151 4.519 4.350 0.030 0.000 0.242 238 T C 1.811 176.557 174.700 0.077 0.000 1.044 238 T CA 1.363 63.481 62.100 0.031 0.000 1.202 238 T CB -0.380 68.497 68.868 0.015 0.000 0.905 238 T HN 0.927 nan 8.240 nan 0.000 0.413 239 I N 1.224 121.850 120.570 0.094 0.000 2.367 239 I HA -0.287 3.901 4.170 0.030 0.000 0.256 239 I C 2.113 178.324 176.117 0.157 0.000 1.132 239 I CA 1.678 63.044 61.300 0.110 0.000 1.397 239 I CB -0.367 37.704 38.000 0.118 0.000 1.074 239 I HN 0.421 nan 8.210 nan 0.000 0.435 240 H N -0.078 119.001 119.070 0.016 0.000 2.260 240 H HA -0.062 4.512 4.556 0.030 0.000 0.304 240 H C 2.238 177.598 175.328 0.053 0.000 1.059 240 H CA 1.088 57.160 56.048 0.039 0.000 1.305 240 H CB -0.434 29.338 29.762 0.018 0.000 1.388 240 H HN 0.442 nan 8.280 nan 0.000 0.496 241 A N 1.704 124.615 122.820 0.152 0.000 1.954 241 A HA -0.229 4.109 4.320 0.030 0.000 0.222 241 A C 2.601 180.182 177.584 -0.005 0.000 1.199 241 A CA 1.738 53.800 52.037 0.043 0.000 0.657 241 A CB -1.162 17.840 19.000 0.003 0.000 0.823 241 A HN 0.285 nan 8.150 nan 0.000 0.463 242 L N -2.087 119.144 121.223 0.014 0.000 1.955 242 L HA -0.276 4.082 4.340 0.030 0.000 0.213 242 L C 2.631 179.507 176.870 0.010 0.000 1.072 242 L CA 2.175 57.009 54.840 -0.011 0.000 0.755 242 L CB -1.154 40.920 42.059 0.025 0.000 0.888 242 L HN 0.673 nan 8.230 nan 0.000 0.432 243 H N -0.279 118.767 119.070 -0.040 0.000 2.407 243 H HA -0.225 4.348 4.556 0.029 0.000 0.293 243 H C 2.093 177.396 175.328 -0.042 0.000 1.122 243 H CA 2.214 58.232 56.048 -0.049 0.000 1.232 243 H CB -0.390 29.316 29.762 -0.093 0.000 1.361 243 H HN 0.043 nan 8.280 nan 0.000 0.498 244 V N -0.001 119.844 119.914 -0.116 0.000 2.343 244 V HA -0.241 3.897 4.120 0.030 0.000 0.247 244 V C 2.570 178.573 176.094 -0.151 0.000 1.051 244 V CA 1.961 64.167 62.300 -0.158 0.000 1.036 244 V CB -0.436 31.349 31.823 -0.065 0.000 0.654 244 V HN 0.410 nan 8.190 nan 0.000 0.451 245 L N -0.960 120.178 121.223 -0.142 0.000 1.993 245 L HA -0.096 4.262 4.340 0.030 0.000 0.206 245 L C 2.591 179.453 176.870 -0.013 0.000 1.074 245 L CA 1.455 56.219 54.840 -0.127 0.000 0.746 245 L CB -1.000 40.835 42.059 -0.373 0.000 0.896 245 L HN 0.206 nan 8.230 nan 0.000 0.435 246 E N -0.105 120.084 120.200 -0.019 0.000 2.301 246 E HA -0.257 4.111 4.350 0.030 0.000 0.202 246 E C 2.151 178.715 176.600 -0.060 0.000 1.017 246 E CA 1.472 57.876 56.400 0.008 0.000 0.831 246 E CB -0.215 29.495 29.700 0.018 0.000 0.742 246 E HN 0.288 nan 8.360 nan 0.000 0.491 247 S N -1.105 114.492 115.700 -0.172 0.000 2.575 247 S HA 0.112 4.600 4.470 0.030 0.000 0.215 247 S C 1.287 175.830 174.600 -0.095 0.000 0.966 247 S CA 0.508 58.587 58.200 -0.202 0.000 0.911 247 S CB 0.310 63.259 63.200 -0.418 0.000 0.780 247 S HN 0.299 nan 8.310 nan 0.000 0.514 248 G N -0.579 108.197 108.800 -0.039 0.000 3.774 248 G HA2 0.440 4.418 3.960 0.030 0.000 0.287 248 G HA3 0.440 4.418 3.960 0.030 0.000 0.287 248 G C 0.857 175.781 174.900 0.039 0.000 1.030 248 G CA 0.126 45.227 45.100 0.002 0.000 0.824 248 G HN 0.697 nan 8.290 nan 0.000 0.518 249 G N 0.337 109.158 108.800 0.036 0.000 2.212 249 G HA2 -0.424 3.554 3.960 0.030 0.000 0.267 249 G HA3 -0.424 3.554 3.960 0.030 0.000 0.267 249 G C 0.988 175.916 174.900 0.047 0.000 1.002 249 G CA 0.690 45.807 45.100 0.029 0.000 0.729 249 G HN 0.751 nan 8.290 nan 0.000 0.517 250 F N 1.039 120.964 119.950 -0.042 0.000 2.101 250 F HA -0.330 4.213 4.527 0.028 0.000 0.298 250 F C 2.561 178.338 175.800 -0.038 0.000 1.076 250 F CA 2.908 60.886 58.000 -0.037 0.000 1.248 250 F CB -0.200 38.782 39.000 -0.030 0.000 0.999 250 F HN 0.391 nan 8.300 nan 0.000 0.488 251 R N 0.006 120.414 120.500 -0.153 0.000 2.070 251 R HA -0.132 4.226 4.340 0.030 0.000 0.227 251 R C 2.339 178.500 176.300 -0.231 0.000 1.147 251 R CA 1.581 57.535 56.100 -0.242 0.000 0.924 251 R CB -1.225 29.042 30.300 -0.055 0.000 0.827 251 R HN 0.243 nan 8.270 nan 0.000 0.431 252 S N 1.657 117.282 115.700 -0.125 0.000 2.451 252 S HA -0.248 4.240 4.470 0.030 0.000 0.272 252 S C 2.017 176.525 174.600 -0.154 0.000 1.136 252 S CA 1.948 60.083 58.200 -0.109 0.000 1.209 252 S CB -0.712 62.447 63.200 -0.069 0.000 1.130 252 S HN 0.263 nan 8.310 nan 0.000 0.440 253 L N 0.636 121.748 121.223 -0.186 0.000 2.043 253 L HA -0.195 4.163 4.340 0.030 0.000 0.212 253 L C 2.388 179.089 176.870 -0.282 0.000 1.075 253 L CA 1.455 56.169 54.840 -0.211 0.000 0.752 253 L CB -0.913 41.022 42.059 -0.207 0.000 0.891 253 L HN 0.321 nan 8.230 nan 0.000 0.432 254 L N -0.554 120.455 121.223 -0.357 0.000 2.056 254 L HA -0.208 4.150 4.340 0.030 0.000 0.207 254 L C 2.648 179.364 176.870 -0.256 0.000 1.078 254 L CA 0.850 55.472 54.840 -0.363 0.000 0.749 254 L CB -0.428 41.410 42.059 -0.370 0.000 0.901 254 L HN 0.208 nan 8.230 nan 0.000 0.433 255 I N 0.153 120.612 120.570 -0.185 0.000 2.179 255 I HA -0.269 3.919 4.170 0.030 0.000 0.242 255 I C 2.171 178.215 176.117 -0.123 0.000 1.088 255 I CA 1.458 62.684 61.300 -0.123 0.000 1.357 255 I CB -1.601 36.345 38.000 -0.090 0.000 1.051 255 I HN 0.316 nan 8.210 nan 0.000 0.409 256 N N 1.440 120.059 118.700 -0.134 0.000 2.094 256 N HA -0.165 4.593 4.740 0.030 0.000 0.191 256 N C 1.896 177.325 175.510 -0.135 0.000 1.023 256 N CA 1.932 54.912 53.050 -0.117 0.000 0.857 256 N CB -0.375 38.043 38.487 -0.116 0.000 1.013 256 N HN 0.452 nan 8.380 nan 0.000 0.426 257 A N 0.055 122.745 122.820 -0.217 0.000 1.898 257 A HA 0.001 4.339 4.320 0.030 0.000 0.214 257 A C 2.396 179.883 177.584 -0.161 0.000 1.183 257 A CA 1.061 52.937 52.037 -0.269 0.000 0.622 257 A CB -0.904 17.742 19.000 -0.589 0.000 0.824 257 A HN 0.150 nan 8.150 nan 0.000 0.444 258 V N 0.301 120.134 119.914 -0.135 0.000 2.287 258 V HA -0.283 3.855 4.120 0.030 0.000 0.248 258 V C 2.333 178.425 176.094 -0.003 0.000 1.053 258 V CA 2.929 65.228 62.300 -0.001 0.000 1.027 258 V CB -0.418 31.404 31.823 -0.001 0.000 0.646 258 V HN 0.789 nan 8.190 nan 0.000 0.447 259 E N -0.075 120.105 120.200 -0.033 0.000 2.000 259 E HA -0.239 4.129 4.350 0.030 0.000 0.199 259 E C 2.217 178.807 176.600 -0.017 0.000 1.011 259 E CA 1.671 58.056 56.400 -0.024 0.000 0.836 259 E CB -0.540 29.139 29.700 -0.036 0.000 0.778 259 E HN 0.618 nan 8.360 nan 0.000 0.462 260 A N 0.590 123.392 122.820 -0.029 0.000 2.023 260 A HA -0.301 4.036 4.320 0.030 0.000 0.223 260 A C 2.333 179.918 177.584 0.002 0.000 1.180 260 A CA 2.522 54.548 52.037 -0.019 0.000 0.659 260 A CB -1.032 17.947 19.000 -0.034 0.000 0.817 260 A HN 0.412 nan 8.150 nan 0.000 0.466 261 S N -1.557 114.154 115.700 0.018 0.000 2.335 261 S HA -0.183 4.305 4.470 0.030 0.000 0.217 261 S C 2.129 176.747 174.600 0.030 0.000 1.032 261 S CA 1.440 59.668 58.200 0.047 0.000 0.985 261 S CB -1.090 62.174 63.200 0.107 0.000 0.896 261 S HN 0.921 nan 8.310 nan 0.000 0.445 262 C N 1.645 120.960 119.300 0.025 0.000 2.367 262 C HA -0.130 4.348 4.460 0.030 0.000 0.276 262 C C 2.450 177.445 174.990 0.008 0.000 1.195 262 C CA 1.423 60.450 59.018 0.014 0.000 1.756 262 C CB -1.803 25.942 27.740 0.008 0.000 2.046 262 C HN 0.724 nan 8.230 nan 0.000 0.453 263 I N 0.690 121.262 120.570 0.005 0.000 2.087 263 I HA -0.241 3.947 4.170 0.030 0.000 0.240 263 I C 2.844 178.965 176.117 0.006 0.000 1.054 263 I CA 2.321 63.623 61.300 0.003 0.000 1.311 263 I CB -0.709 37.290 38.000 -0.001 0.000 1.024 263 I HN 0.360 nan 8.210 nan 0.000 0.402 264 R N 1.107 121.613 120.500 0.009 0.000 2.113 264 R HA -0.197 4.161 4.340 0.030 0.000 0.244 264 R C 2.158 178.466 176.300 0.013 0.000 1.142 264 R CA 2.571 58.678 56.100 0.012 0.000 0.953 264 R CB -1.351 28.959 30.300 0.016 0.000 0.860 264 R HN 0.317 nan 8.270 nan 0.000 0.438 265 T N 0.636 115.197 114.554 0.013 0.000 2.635 265 T HA -0.183 4.185 4.350 0.030 0.000 0.267 265 T C 1.833 176.539 174.700 0.010 0.000 1.040 265 T CA 2.041 64.148 62.100 0.011 0.000 1.156 265 T CB -0.241 68.632 68.868 0.009 0.000 0.863 265 T HN 0.377 nan 8.240 nan 0.000 0.430 266 R N 0.930 121.434 120.500 0.007 0.000 2.094 266 R HA -0.118 4.240 4.340 0.030 0.000 0.239 266 R C 2.578 178.883 176.300 0.008 0.000 1.137 266 R CA 1.711 57.815 56.100 0.006 0.000 0.943 266 R CB -0.338 29.964 30.300 0.004 0.000 0.850 266 R HN 0.554 nan 8.270 nan 0.000 0.433 267 E N 0.649 120.854 120.200 0.009 0.000 2.171 267 E HA -0.218 4.150 4.350 0.030 0.000 0.197 267 E C 2.059 178.667 176.600 0.013 0.000 0.997 267 E CA 1.121 57.527 56.400 0.010 0.000 0.810 267 E CB -0.161 29.545 29.700 0.010 0.000 0.738 267 E HN 0.366 nan 8.360 nan 0.000 0.467 268 L N 0.783 122.015 121.223 0.015 0.000 2.056 268 L HA -0.219 4.139 4.340 0.030 0.000 0.207 268 L C 2.866 179.748 176.870 0.021 0.000 1.078 268 L CA 1.421 56.273 54.840 0.020 0.000 0.749 268 L CB -0.596 41.475 42.059 0.021 0.000 0.901 268 L HN 0.187 nan 8.230 nan 0.000 0.433 269 Q N -0.557 119.252 119.800 0.016 0.000 2.226 269 Q HA -0.135 4.223 4.340 0.030 0.000 0.204 269 Q C 1.794 177.803 176.000 0.015 0.000 0.975 269 Q CA 1.708 57.520 55.803 0.015 0.000 0.866 269 Q CB -0.375 28.370 28.738 0.010 0.000 0.915 269 Q HN 0.261 nan 8.270 nan 0.000 0.440 270 S N 0.010 115.718 115.700 0.014 0.000 2.603 270 S HA 0.097 4.585 4.470 0.030 0.000 0.229 270 S C 1.300 175.909 174.600 0.016 0.000 0.972 270 S CA 0.765 58.972 58.200 0.013 0.000 0.935 270 S CB -0.047 63.159 63.200 0.010 0.000 0.769 270 S HN 0.411 nan 8.310 nan 0.000 0.536 271 M N -0.267 119.345 119.600 0.020 0.000 2.740 271 M HA 0.270 4.767 4.480 0.030 0.000 0.253 271 M C 1.996 178.313 176.300 0.029 0.000 1.341 271 M CA 0.434 55.748 55.300 0.025 0.000 1.176 271 M CB -0.012 32.606 32.600 0.029 0.000 1.310 271 M HN 0.246 nan 8.290 nan 0.000 0.531 272 A N -0.161 122.677 122.820 0.029 0.000 2.238 272 A HA 0.009 4.347 4.320 0.030 0.000 0.208 272 A C 0.567 178.162 177.584 0.019 0.000 1.177 272 A CA 1.037 53.092 52.037 0.030 0.000 0.804 272 A CB -0.424 18.595 19.000 0.032 0.000 0.823 272 A HN 0.348 nan 8.150 nan 0.000 0.482 273 D N -2.013 118.396 120.400 0.016 0.000 2.469 273 D HA 0.079 4.737 4.640 0.030 0.000 0.213 273 D C 1.467 177.774 176.300 0.011 0.000 1.135 273 D CA 0.212 54.219 54.000 0.011 0.000 0.834 273 D CB 0.424 41.230 40.800 0.010 0.000 1.009 273 D HN 0.560 nan 8.370 nan 0.000 0.507 274 Q N -0.105 119.703 119.800 0.013 0.000 2.471 274 Q HA 0.179 4.537 4.340 0.030 0.000 0.259 274 Q C -0.218 175.790 176.000 0.013 0.000 0.850 274 Q CA 0.390 56.200 55.803 0.012 0.000 0.981 274 Q CB 1.047 29.793 28.738 0.013 0.000 1.180 274 Q HN 0.082 nan 8.270 nan 0.000 0.571 275 E N 0.000 120.210 120.200 0.016 0.000 2.725 275 E HA 0.000 4.368 4.350 0.030 0.000 0.291 275 E CA 0.000 56.410 56.400 0.017 0.000 0.976 275 E CB 0.000 29.713 29.700 0.021 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440