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 2xg0_1_C DATA FIRST_RESID 18 DATA SEQUENCE KVYTIDEAAR XXXXXXTAKF DETVEVHAKL GIDPRRSDQN VRGTVSLPHG DATA SEQUENCE LGKQVRVLAI AKGEKIKEAE EAGADYVGGE EIIQKILDGW MDFXXXXXXX DATA SEQUENCE XVMGAVGSKL GRILGPRGLX XNPKAGTVGF NIGEIIREIK AGRIEFRNDK DATA SEQUENCE TGAIHAPVGK ASFPPEKLAD NIRAFIRALE AHKPEGAKGT FLRSVYVTTT DATA SEQUENCE MGPSVRI 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.620 176.600 0.033 0.000 0.988 18 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 18 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 19 V N 2.375 122.379 119.914 0.149 0.000 3.608 19 V HA 0.067 4.187 4.120 -0.000 0.000 0.269 19 V C 0.416 176.640 176.094 0.216 0.000 1.245 19 V CA 0.560 62.951 62.300 0.152 0.000 1.138 19 V CB -0.940 30.967 31.823 0.141 0.000 0.841 19 V HN 0.593 nan 8.190 nan 0.000 0.451 20 Y N -1.378 118.926 120.300 0.006 0.000 2.965 20 Y HA 0.790 5.340 4.550 0.000 0.000 0.310 20 Y C -0.387 175.518 175.900 0.008 0.000 1.480 20 Y CA -1.233 56.872 58.100 0.007 0.000 1.094 20 Y CB 1.135 39.599 38.460 0.008 0.000 1.377 20 Y HN -0.118 nan 8.280 nan 0.000 0.514 21 T N -0.069 114.391 114.554 -0.157 0.000 3.066 21 T HA 0.485 4.835 4.350 -0.000 0.000 0.318 21 T C -0.750 173.911 174.700 -0.065 0.000 0.979 21 T CA -0.548 61.413 62.100 -0.231 0.000 1.025 21 T CB -0.251 68.572 68.868 -0.075 0.000 1.002 21 T HN 0.815 nan 8.240 nan 0.000 0.453 22 I N 3.327 123.808 120.570 -0.148 0.000 3.114 22 I HA -0.123 4.047 4.170 -0.000 0.000 0.320 22 I C 0.704 176.869 176.117 0.080 0.000 1.230 22 I CA 0.460 61.815 61.300 0.091 0.000 1.440 22 I CB 0.385 38.410 38.000 0.041 0.000 1.334 22 I HN 0.719 nan 8.210 nan 0.000 0.532 23 D N 6.721 127.191 120.400 0.117 0.000 2.332 23 D HA 0.028 4.668 4.640 -0.000 0.000 0.244 23 D C 0.048 176.383 176.300 0.059 0.000 1.136 23 D CA 0.831 54.879 54.000 0.081 0.000 0.884 23 D CB 0.095 40.946 40.800 0.085 0.000 0.906 23 D HN 0.619 nan 8.370 nan 0.000 0.520 24 E N -0.595 119.637 120.200 0.053 0.000 2.281 24 E HA 0.542 4.892 4.350 -0.000 0.000 0.266 24 E C -0.349 176.269 176.600 0.029 0.000 0.893 24 E CA -0.549 55.876 56.400 0.040 0.000 0.798 24 E CB 2.439 32.165 29.700 0.043 0.000 1.245 24 E HN -0.040 nan 8.360 nan 0.000 0.410 25 A N 1.888 124.722 122.820 0.024 0.000 2.409 25 A HA 0.190 4.510 4.320 -0.000 0.000 0.219 25 A C 0.586 178.180 177.584 0.016 0.000 2.880 25 A CA 0.245 52.292 52.037 0.017 0.000 1.554 25 A CB -0.256 18.749 19.000 0.009 0.000 0.225 25 A HN 0.501 nan 8.150 nan 0.000 0.542 26 A N 1.277 124.109 122.820 0.020 0.000 3.029 26 A HA 0.540 4.860 4.320 -0.000 0.000 0.251 26 A C 0.716 178.314 177.584 0.025 0.000 1.749 26 A CA 0.154 52.203 52.037 0.020 0.000 1.386 26 A CB -0.711 18.302 19.000 0.021 0.000 1.043 26 A HN 0.510 nan 8.150 nan 0.000 0.638 35 A N 2.233 125.075 122.820 0.036 0.000 2.483 35 A HA 0.843 5.163 4.320 -0.000 0.000 0.306 35 A C -0.516 177.105 177.584 0.062 0.000 1.137 35 A CA -0.577 51.489 52.037 0.049 0.000 0.626 35 A CB 0.866 19.900 19.000 0.058 0.000 1.352 35 A HN 0.298 nan 8.150 nan 0.000 0.508 36 K N -0.403 120.051 120.400 0.090 0.000 2.413 36 K HA 0.507 4.827 4.320 -0.000 0.000 0.204 36 K C -0.834 175.876 176.600 0.183 0.000 1.041 36 K CA 0.121 56.464 56.287 0.093 0.000 1.082 36 K CB 0.091 32.635 32.500 0.073 0.000 0.871 36 K HN 0.697 nan 8.250 nan 0.000 0.535 37 F N 0.975 120.923 119.950 -0.003 0.000 3.798 37 F HA 0.067 4.594 4.527 -0.000 0.000 0.386 37 F C -1.567 174.231 175.800 -0.004 0.000 0.924 37 F CA -0.932 57.066 58.000 -0.004 0.000 1.658 37 F CB 0.543 39.540 39.000 -0.005 0.000 2.209 37 F HN -0.179 nan 8.300 nan 0.000 0.861 38 D N 5.314 125.865 120.400 0.253 0.000 2.363 38 D HA 0.117 4.757 4.640 -0.000 0.000 0.263 38 D C 0.341 176.620 176.300 -0.036 0.000 1.258 38 D CA 0.991 55.037 54.000 0.076 0.000 0.907 38 D CB 1.026 41.872 40.800 0.076 0.000 1.107 38 D HN 0.695 nan 8.370 nan 0.000 0.495 39 E N 0.273 120.395 120.200 -0.130 0.000 2.722 39 E HA -0.043 4.307 4.350 -0.000 0.000 0.179 39 E C 0.819 177.345 176.600 -0.122 0.000 0.918 39 E CA 0.010 56.300 56.400 -0.185 0.000 1.334 39 E CB 0.503 29.968 29.700 -0.391 0.000 1.064 39 E HN 0.215 nan 8.360 nan 0.000 0.513 40 T N 0.754 115.264 114.554 -0.075 0.000 3.107 40 T HA 0.061 4.411 4.350 -0.000 0.000 0.249 40 T C 0.877 175.570 174.700 -0.012 0.000 1.096 40 T CA 0.120 62.195 62.100 -0.042 0.000 1.012 40 T CB -0.141 68.712 68.868 -0.023 0.000 0.977 40 T HN 0.121 nan 8.240 nan 0.000 0.527 41 V N 1.243 121.153 119.914 -0.007 0.000 2.584 41 V HA 0.297 4.417 4.120 -0.000 0.000 0.303 41 V C 0.157 176.265 176.094 0.024 0.000 1.035 41 V CA -0.634 61.676 62.300 0.017 0.000 1.172 41 V CB -0.008 31.824 31.823 0.016 0.000 0.896 41 V HN 0.394 nan 8.190 nan 0.000 0.486 42 E N 3.233 123.469 120.200 0.060 0.000 2.504 42 E HA 0.733 5.083 4.350 -0.000 0.000 0.253 42 E C -1.089 175.549 176.600 0.063 0.000 1.151 42 E CA -1.013 55.414 56.400 0.044 0.000 0.972 42 E CB 1.955 31.692 29.700 0.063 0.000 1.247 42 E HN 0.603 nan 8.360 nan 0.000 0.519 43 V N 2.031 121.932 119.914 -0.022 0.000 2.439 43 V HA 0.203 4.323 4.120 -0.000 0.000 0.277 43 V C -1.167 174.885 176.094 -0.071 0.000 1.008 43 V CA -0.594 61.710 62.300 0.007 0.000 0.846 43 V CB 0.502 32.317 31.823 -0.012 0.000 1.031 43 V HN 0.553 nan 8.190 nan 0.000 0.441 44 H N 1.962 121.031 119.070 -0.001 0.000 2.517 44 H HA 0.950 5.506 4.556 -0.000 0.000 0.346 44 H C 0.384 175.711 175.328 -0.001 0.000 1.222 44 H CA 0.554 56.602 56.048 -0.001 0.000 1.314 44 H CB 1.875 31.636 29.762 -0.002 0.000 1.609 44 H HN 0.859 nan 8.280 nan 0.000 0.571 45 A N 0.412 123.306 122.820 0.124 0.000 2.806 45 A HA 0.711 5.031 4.320 -0.000 0.000 0.310 45 A C -1.514 176.102 177.584 0.053 0.000 1.169 45 A CA -0.650 51.426 52.037 0.065 0.000 0.621 45 A CB 1.215 20.234 19.000 0.032 0.000 1.412 45 A HN 0.506 nan 8.150 nan 0.000 0.576 46 K N 0.135 120.554 120.400 0.032 0.000 2.335 46 K HA 0.348 4.668 4.320 -0.000 0.000 0.365 46 K C -0.826 175.783 176.600 0.015 0.000 1.490 46 K CA 0.350 56.652 56.287 0.024 0.000 1.129 46 K CB -0.506 32.009 32.500 0.025 0.000 1.406 46 K HN 1.029 nan 8.250 nan 0.000 0.487 47 L N -0.188 121.042 121.223 0.012 0.000 2.578 47 L HA 0.825 5.165 4.340 -0.000 0.000 0.193 47 L C 0.840 177.714 176.870 0.007 0.000 1.422 47 L CA -0.429 54.416 54.840 0.008 0.000 2.947 47 L CB -0.490 41.572 42.059 0.006 0.000 2.780 47 L HN 0.419 nan 8.230 nan 0.000 1.031 48 G N 0.977 109.780 108.800 0.005 0.000 2.319 48 G HA2 0.585 4.545 3.960 -0.000 0.000 0.308 48 G HA3 0.585 4.545 3.960 -0.000 0.000 0.308 48 G C -0.538 174.364 174.900 0.004 0.000 1.117 48 G CA -0.565 44.538 45.100 0.004 0.000 0.903 48 G HN 0.311 nan 8.290 nan 0.000 0.436 49 I N 2.497 123.070 120.570 0.005 0.000 2.436 49 I HA 0.030 4.200 4.170 -0.000 0.000 0.289 49 I C 0.365 176.484 176.117 0.003 0.000 1.083 49 I CA -0.151 61.151 61.300 0.005 0.000 1.372 49 I CB 0.853 38.857 38.000 0.005 0.000 1.408 49 I HN 0.451 nan 8.210 nan 0.000 0.516 50 D N 6.032 126.434 120.400 0.003 0.000 2.802 50 D HA -0.130 4.510 4.640 -0.000 0.000 0.229 50 D C -2.279 174.023 176.300 0.002 0.000 1.203 50 D CA 0.048 54.049 54.000 0.002 0.000 0.712 50 D CB -0.254 40.547 40.800 0.002 0.000 0.973 50 D HN 0.213 nan 8.370 nan 0.000 0.407 51 P HA 0.172 nan 4.420 nan 0.000 0.271 51 P C 0.648 177.949 177.300 0.001 0.000 1.226 51 P CA -0.013 63.087 63.100 0.001 0.000 0.765 51 P CB 0.717 32.418 31.700 0.001 0.000 0.835 52 R N 1.975 122.476 120.500 0.001 0.000 3.934 52 R HA -0.280 4.060 4.340 -0.000 0.000 0.384 52 R C 1.026 177.327 176.300 0.001 0.000 0.241 52 R CA 1.873 57.973 56.100 0.001 0.000 1.241 52 R CB -1.313 28.988 30.300 0.001 0.000 0.999 52 R HN 0.614 nan 8.270 nan 0.000 0.562 53 R N 1.188 121.689 120.500 0.001 0.000 2.565 53 R HA 0.275 4.615 4.340 -0.000 0.000 0.347 53 R C 0.507 176.807 176.300 0.000 0.000 1.010 53 R CA 0.458 56.559 56.100 0.000 0.000 1.126 53 R CB 0.914 31.214 30.300 0.000 0.000 1.331 53 R HN 0.466 nan 8.270 nan 0.000 0.552 54 S N 0.203 115.903 115.700 0.000 0.000 3.617 54 S HA 0.486 4.956 4.470 -0.000 0.000 0.220 54 S C -0.161 174.439 174.600 0.000 0.000 1.040 54 S CA 0.173 58.373 58.200 0.000 0.000 1.454 54 S CB 1.014 64.213 63.200 -0.000 0.000 1.045 54 S HN 0.376 nan 8.310 nan 0.000 0.658 55 D N -0.865 119.535 120.400 -0.000 0.000 5.300 55 D HA 0.192 4.832 4.640 -0.000 0.000 0.358 55 D C -1.870 174.430 176.300 -0.001 0.000 1.866 55 D CA -0.296 53.704 54.000 -0.000 0.000 1.025 55 D CB -0.314 40.486 40.800 -0.000 0.000 1.561 55 D HN 0.679 nan 8.370 nan 0.000 0.704 56 Q N 0.467 120.267 119.800 -0.001 0.000 2.520 56 Q HA 0.468 4.808 4.340 -0.000 0.000 0.237 56 Q C -1.808 174.190 176.000 -0.004 0.000 0.875 56 Q CA -0.569 55.233 55.803 -0.002 0.000 1.028 56 Q CB 0.801 29.538 28.738 -0.002 0.000 1.534 56 Q HN 0.428 nan 8.270 nan 0.000 0.471 57 N N 1.644 120.341 118.700 -0.005 0.000 2.314 57 N HA 0.682 5.422 4.740 -0.000 0.000 0.304 57 N C -1.011 174.494 175.510 -0.008 0.000 1.073 57 N CA -0.504 52.542 53.050 -0.007 0.000 0.822 57 N CB 2.311 40.795 38.487 -0.006 0.000 1.280 57 N HN 0.662 nan 8.380 nan 0.000 0.489 58 V N 1.606 121.513 119.914 -0.011 0.000 2.472 58 V HA 0.633 4.753 4.120 -0.000 0.000 0.290 58 V C 0.482 176.569 176.094 -0.012 0.000 1.037 58 V CA -1.071 61.221 62.300 -0.012 0.000 0.908 58 V CB 1.179 32.992 31.823 -0.017 0.000 0.985 58 V HN 0.635 nan 8.190 nan 0.000 0.454 59 R N 3.720 124.214 120.500 -0.010 0.000 2.623 59 R HA 0.299 4.639 4.340 -0.000 0.000 0.271 59 R C 0.989 177.282 176.300 -0.011 0.000 1.043 59 R CA 0.349 56.443 56.100 -0.009 0.000 1.083 59 R CB -0.430 29.866 30.300 -0.008 0.000 0.974 59 R HN 0.985 nan 8.270 nan 0.000 0.436 60 G N 1.823 110.618 108.800 -0.009 0.000 2.800 60 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.190 60 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.190 60 G C -0.039 174.855 174.900 -0.009 0.000 1.468 60 G CA 0.918 46.012 45.100 -0.010 0.000 0.840 60 G HN 0.798 nan 8.290 nan 0.000 0.588 61 T N 0.079 114.630 114.554 -0.006 0.000 3.474 61 T HA 0.415 4.765 4.350 -0.000 0.000 0.270 61 T C 1.275 175.972 174.700 -0.005 0.000 1.079 61 T CA -0.134 61.963 62.100 -0.005 0.000 1.110 61 T CB 0.676 69.543 68.868 -0.002 0.000 1.087 61 T HN 0.034 nan 8.240 nan 0.000 0.784 62 V N 2.502 122.413 119.914 -0.006 0.000 2.232 62 V HA -0.001 4.119 4.120 -0.000 0.000 0.239 62 V C 2.298 178.388 176.094 -0.006 0.000 1.040 62 V CA 1.702 63.998 62.300 -0.007 0.000 0.996 62 V CB -0.857 30.960 31.823 -0.009 0.000 0.638 62 V HN 0.977 nan 8.190 nan 0.000 0.453 63 S N -3.326 112.370 115.700 -0.007 0.000 5.037 63 S HA 0.169 4.639 4.470 -0.000 0.000 0.158 63 S C -0.292 174.304 174.600 -0.007 0.000 1.095 63 S CA 0.028 58.224 58.200 -0.007 0.000 1.338 63 S CB 0.583 63.776 63.200 -0.012 0.000 1.762 63 S HN 0.293 nan 8.310 nan 0.000 0.498 64 L N 2.269 123.485 121.223 -0.012 0.000 0.591 64 L HA -0.038 4.302 4.340 -0.000 0.000 0.356 64 L C -1.970 174.876 176.870 -0.039 0.000 1.004 64 L CA 0.886 55.719 54.840 -0.012 0.000 1.223 64 L CB -1.257 40.810 42.059 0.014 0.000 0.054 64 L HN 0.433 nan 8.230 nan 0.000 0.096 65 P HA -0.069 nan 4.420 nan 0.000 0.234 65 P C 0.583 177.662 177.300 -0.369 0.000 1.167 65 P CA 1.409 64.375 63.100 -0.224 0.000 0.763 65 P CB 0.378 31.914 31.700 -0.274 0.000 0.835 66 H N -0.826 118.241 119.070 -0.005 0.000 4.914 66 H HA 0.576 5.132 4.556 -0.000 0.000 0.268 66 H C 0.518 175.840 175.328 -0.009 0.000 1.306 66 H CA 0.428 56.472 56.048 -0.006 0.000 0.504 66 H CB 0.531 30.288 29.762 -0.008 0.000 1.445 66 H HN -0.019 nan 8.280 nan 0.000 0.482 67 G N 0.872 109.766 108.800 0.157 0.000 3.705 67 G HA2 0.255 4.215 3.960 -0.000 0.000 0.237 67 G HA3 0.255 4.215 3.960 -0.000 0.000 0.237 67 G C 0.115 175.028 174.900 0.022 0.000 3.926 67 G CA -0.090 45.048 45.100 0.063 0.000 0.492 67 G HN 0.398 nan 8.290 nan 0.000 0.257 68 L N -0.536 120.688 121.223 0.002 0.000 5.618 68 L HA -0.286 4.054 4.340 -0.000 0.000 0.053 68 L C 1.886 178.720 176.870 -0.060 0.000 1.985 68 L CA 2.311 57.127 54.840 -0.040 0.000 1.893 68 L CB -0.400 41.637 42.059 -0.036 0.000 2.488 68 L HN 1.177 nan 8.230 nan 0.000 0.887 69 G N -2.149 106.611 108.800 -0.066 0.000 4.446 69 G HA2 0.069 4.029 3.960 -0.000 0.000 0.205 69 G HA3 0.069 4.029 3.960 -0.000 0.000 0.205 69 G C -0.105 174.765 174.900 -0.050 0.000 0.820 69 G CA -0.414 44.648 45.100 -0.064 0.000 0.792 69 G HN 0.190 nan 8.290 nan 0.000 0.525 70 K N 0.228 120.601 120.400 -0.046 0.000 2.209 70 K HA 0.425 4.745 4.320 -0.000 0.000 0.238 70 K C 0.062 176.654 176.600 -0.012 0.000 1.028 70 K CA -0.829 55.440 56.287 -0.030 0.000 0.935 70 K CB 0.593 33.072 32.500 -0.035 0.000 1.162 70 K HN 0.090 nan 8.250 nan 0.000 0.485 71 Q N 1.401 121.198 119.800 -0.006 0.000 2.489 71 Q HA 0.069 4.409 4.340 -0.000 0.000 0.231 71 Q C -0.947 175.055 176.000 0.004 0.000 1.273 71 Q CA 0.179 55.983 55.803 0.002 0.000 0.898 71 Q CB -0.600 28.138 28.738 0.000 0.000 1.545 71 Q HN 0.252 nan 8.270 nan 0.000 0.538 72 V N 6.093 126.011 119.914 0.008 0.000 2.242 72 V HA 0.071 4.191 4.120 -0.000 0.000 0.242 72 V C 0.540 176.647 176.094 0.021 0.000 1.240 72 V CA 0.154 62.460 62.300 0.010 0.000 1.211 72 V CB -0.600 31.229 31.823 0.009 0.000 1.338 72 V HN 0.587 nan 8.190 nan 0.000 0.499 73 R N 2.550 123.062 120.500 0.021 0.000 4.164 73 R HA 0.182 4.522 4.340 -0.000 0.000 0.195 73 R C -0.071 176.251 176.300 0.037 0.000 1.712 73 R CA -0.307 55.815 56.100 0.037 0.000 1.457 73 R CB 0.214 30.530 30.300 0.027 0.000 1.387 73 R HN 0.470 nan 8.270 nan 0.000 0.785 74 V N 3.553 123.487 119.914 0.034 0.000 2.220 74 V HA -0.073 4.047 4.120 -0.000 0.000 0.236 74 V C 1.275 177.390 176.094 0.036 0.000 1.314 74 V CA 0.509 62.825 62.300 0.027 0.000 1.349 74 V CB -0.329 31.506 31.823 0.020 0.000 1.428 74 V HN 0.681 nan 8.190 nan 0.000 0.495 75 L N 4.126 125.374 121.223 0.041 0.000 2.994 75 L HA 0.225 4.565 4.340 -0.000 0.000 0.256 75 L C 1.597 178.487 176.870 0.032 0.000 1.315 75 L CA -0.351 54.519 54.840 0.050 0.000 1.143 75 L CB -0.256 41.834 42.059 0.052 0.000 1.530 75 L HN 0.653 nan 8.230 nan 0.000 0.422 76 A N 1.648 124.482 122.820 0.023 0.000 2.729 76 A HA -0.033 4.287 4.320 -0.000 0.000 0.291 76 A C 0.699 178.291 177.584 0.013 0.000 1.574 76 A CA -0.023 52.023 52.037 0.014 0.000 1.194 76 A CB -0.722 18.284 19.000 0.010 0.000 1.047 76 A HN 0.572 nan 8.150 nan 0.000 0.578 77 I N 2.836 123.415 120.570 0.014 0.000 2.755 77 I HA 0.192 4.362 4.170 -0.000 0.000 0.303 77 I C 0.733 176.854 176.117 0.006 0.000 1.168 77 I CA -0.007 61.301 61.300 0.012 0.000 1.588 77 I CB -0.409 37.599 38.000 0.014 0.000 1.509 77 I HN 0.650 nan 8.210 nan 0.000 0.734 78 A N 7.604 130.425 122.820 0.003 0.000 3.068 78 A HA 0.500 4.820 4.320 -0.000 0.000 0.229 78 A C 0.097 177.680 177.584 -0.002 0.000 1.561 78 A CA -0.703 51.334 52.037 0.000 0.000 0.876 78 A CB 0.398 19.397 19.000 -0.002 0.000 1.700 78 A HN 0.617 nan 8.150 nan 0.000 0.535 79 K N -0.445 119.953 120.400 -0.004 0.000 2.542 79 K HA 0.047 4.367 4.320 -0.000 0.000 0.276 79 K C 1.303 177.899 176.600 -0.007 0.000 0.963 79 K CA 0.533 56.817 56.287 -0.005 0.000 0.975 79 K CB 0.052 32.548 32.500 -0.006 0.000 0.901 79 K HN 0.745 nan 8.250 nan 0.000 0.506 80 G N 2.107 110.903 108.800 -0.007 0.000 2.527 80 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 80 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 80 G C 0.432 175.323 174.900 -0.016 0.000 1.117 80 G CA 0.485 45.579 45.100 -0.010 0.000 0.759 80 G HN 0.680 nan 8.290 nan 0.000 0.556 81 E N 0.218 120.410 120.200 -0.015 0.000 2.296 81 E HA 0.116 4.466 4.350 -0.000 0.000 0.196 81 E C 0.568 177.155 176.600 -0.021 0.000 1.143 81 E CA -0.071 56.318 56.400 -0.017 0.000 1.145 81 E CB 0.264 29.956 29.700 -0.013 0.000 1.215 81 E HN 0.125 nan 8.360 nan 0.000 0.447 82 K N 0.711 121.096 120.400 -0.025 0.000 2.618 82 K HA 0.212 4.532 4.320 -0.000 0.000 0.207 82 K C 0.440 177.012 176.600 -0.047 0.000 1.058 82 K CA -0.063 56.207 56.287 -0.028 0.000 1.086 82 K CB 0.769 33.258 32.500 -0.019 0.000 0.827 82 K HN 0.169 nan 8.250 nan 0.000 0.481 83 I N -0.272 120.264 120.570 -0.058 0.000 3.790 83 I HA 0.035 4.205 4.170 -0.000 0.000 0.305 83 I C 1.510 177.572 176.117 -0.091 0.000 1.253 83 I CA 0.517 61.761 61.300 -0.093 0.000 1.355 83 I CB 0.169 38.115 38.000 -0.091 0.000 1.137 83 I HN 0.080 nan 8.210 nan 0.000 0.435 84 K N 1.102 121.466 120.400 -0.060 0.000 2.103 84 K HA -0.033 4.287 4.320 -0.000 0.000 0.215 84 K C 1.633 178.208 176.600 -0.042 0.000 1.027 84 K CA 0.566 56.823 56.287 -0.050 0.000 0.953 84 K CB -0.110 32.369 32.500 -0.035 0.000 0.904 84 K HN 0.002 nan 8.250 nan 0.000 0.454 85 E N 0.512 120.694 120.200 -0.031 0.000 2.511 85 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 85 E C 0.876 177.462 176.600 -0.023 0.000 1.066 85 E CA 0.041 56.427 56.400 -0.023 0.000 0.871 85 E CB 0.245 29.935 29.700 -0.017 0.000 0.863 85 E HN 0.355 nan 8.360 nan 0.000 0.520 86 A N 0.667 123.470 122.820 -0.029 0.000 2.278 86 A HA 0.059 4.379 4.320 -0.000 0.000 0.212 86 A C 0.551 178.118 177.584 -0.028 0.000 1.213 86 A CA 0.031 52.054 52.037 -0.025 0.000 0.840 86 A CB 0.149 19.134 19.000 -0.025 0.000 0.866 86 A HN 0.169 nan 8.150 nan 0.000 0.489 87 E N -0.234 119.944 120.200 -0.037 0.000 3.858 87 E HA 0.194 4.544 4.350 -0.000 0.000 0.208 87 E C -0.692 175.894 176.600 -0.023 0.000 1.041 87 E CA 0.041 56.418 56.400 -0.039 0.000 1.368 87 E CB 0.338 29.987 29.700 -0.085 0.000 1.176 87 E HN 0.636 nan 8.360 nan 0.000 0.448 88 E N -0.197 119.996 120.200 -0.013 0.000 2.703 88 E HA 0.228 4.578 4.350 -0.000 0.000 0.214 88 E C 0.340 176.939 176.600 -0.000 0.000 0.944 88 E CA 0.072 56.468 56.400 -0.006 0.000 1.299 88 E CB 1.626 31.320 29.700 -0.009 0.000 1.189 88 E HN 0.173 nan 8.360 nan 0.000 0.597 89 A N 0.152 122.973 122.820 0.001 0.000 2.441 89 A HA 0.448 4.768 4.320 -0.000 0.000 0.209 89 A C 0.714 178.302 177.584 0.006 0.000 1.645 89 A CA 0.227 52.267 52.037 0.004 0.000 1.362 89 A CB 0.023 19.024 19.000 0.002 0.000 1.035 89 A HN 0.231 nan 8.150 nan 0.000 0.487 90 G N -0.580 108.225 108.800 0.007 0.000 2.641 90 G HA2 0.646 4.606 3.960 -0.000 0.000 0.211 90 G HA3 0.646 4.606 3.960 -0.000 0.000 0.211 90 G C 0.324 175.234 174.900 0.017 0.000 1.338 90 G CA 0.805 45.910 45.100 0.010 0.000 0.572 90 G HN 1.601 nan 8.290 nan 0.000 1.023 91 A N 0.288 123.121 122.820 0.022 0.000 2.609 91 A HA 0.563 4.883 4.320 -0.000 0.000 0.291 91 A C 0.434 178.053 177.584 0.057 0.000 1.096 91 A CA 0.586 52.647 52.037 0.040 0.000 0.684 91 A CB 0.864 19.891 19.000 0.046 0.000 1.282 91 A HN 0.176 nan 8.150 nan 0.000 0.412 92 D N -0.548 119.911 120.400 0.100 0.000 2.144 92 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 92 D C -0.303 176.157 176.300 0.267 0.000 0.978 92 D CA 1.659 55.760 54.000 0.168 0.000 0.833 92 D CB 0.016 40.928 40.800 0.186 0.000 0.961 92 D HN 0.369 nan 8.370 nan 0.000 0.470 93 Y N -0.210 120.090 120.300 0.001 0.000 2.354 93 Y HA 0.407 4.957 4.550 -0.000 0.000 0.330 93 Y C -0.748 175.152 175.900 -0.000 0.000 1.011 93 Y CA -1.047 57.054 58.100 0.000 0.000 1.099 93 Y CB 2.506 40.966 38.460 0.000 0.000 1.179 93 Y HN -0.279 nan 8.280 nan 0.000 0.442 94 V N 3.927 123.851 119.914 0.017 0.000 2.376 94 V HA 0.565 4.685 4.120 -0.000 0.000 0.287 94 V C 0.609 176.707 176.094 0.006 0.000 1.015 94 V CA -0.999 61.312 62.300 0.017 0.000 0.834 94 V CB 1.373 33.190 31.823 -0.010 0.000 1.001 94 V HN 0.941 nan 8.190 nan 0.000 0.428 95 G N 2.896 111.717 108.800 0.035 0.000 2.630 95 G HA2 0.442 4.402 3.960 -0.000 0.000 0.236 95 G HA3 0.442 4.402 3.960 -0.000 0.000 0.236 95 G C 0.686 175.590 174.900 0.007 0.000 1.248 95 G CA 0.638 45.755 45.100 0.029 0.000 0.844 95 G HN 1.026 nan 8.290 nan 0.000 0.588 96 G N -0.967 107.836 108.800 0.005 0.000 2.673 96 G HA2 0.372 4.332 3.960 -0.000 0.000 0.185 96 G HA3 0.372 4.332 3.960 -0.000 0.000 0.185 96 G C 0.467 175.368 174.900 0.002 0.000 1.731 96 G CA 0.114 45.212 45.100 -0.003 0.000 0.788 96 G HN 0.525 nan 8.290 nan 0.000 0.793 97 E N -0.172 120.029 120.200 0.001 0.000 2.743 97 E HA 0.172 4.522 4.350 -0.000 0.000 0.222 97 E C 0.787 177.391 176.600 0.006 0.000 0.959 97 E CA 0.027 56.429 56.400 0.003 0.000 1.198 97 E CB 1.552 31.252 29.700 0.000 0.000 1.100 97 E HN 0.462 nan 8.360 nan 0.000 0.518 98 E N 0.393 120.598 120.200 0.008 0.000 2.460 98 E HA 0.158 4.508 4.350 -0.000 0.000 0.200 98 E C 1.071 177.683 176.600 0.020 0.000 1.011 98 E CA 0.277 56.684 56.400 0.013 0.000 0.912 98 E CB 0.641 30.349 29.700 0.012 0.000 0.953 98 E HN 0.196 nan 8.360 nan 0.000 0.494 99 I N 1.328 121.911 120.570 0.023 0.000 3.889 99 I HA 0.073 4.243 4.170 -0.000 0.000 0.332 99 I C 0.876 177.005 176.117 0.021 0.000 1.493 99 I CA -0.230 61.087 61.300 0.029 0.000 1.158 99 I CB 0.162 38.188 38.000 0.044 0.000 1.117 99 I HN 0.015 nan 8.210 nan 0.000 0.411 100 I N 0.847 121.426 120.570 0.015 0.000 4.097 100 I HA -0.102 4.068 4.170 -0.000 0.000 0.198 100 I C 1.879 178.002 176.117 0.010 0.000 1.006 100 I CA 1.022 62.328 61.300 0.011 0.000 1.446 100 I CB -0.888 37.117 38.000 0.008 0.000 1.316 100 I HN 0.302 nan 8.210 nan 0.000 0.425 101 Q N 0.851 120.656 119.800 0.008 0.000 2.387 101 Q HA -0.024 4.316 4.340 -0.000 0.000 0.211 101 Q C 1.156 177.161 176.000 0.008 0.000 0.952 101 Q CA 0.313 56.120 55.803 0.007 0.000 0.957 101 Q CB -0.141 28.601 28.738 0.005 0.000 1.002 101 Q HN 0.506 nan 8.270 nan 0.000 0.502 102 K N -0.411 119.995 120.400 0.010 0.000 2.397 102 K HA 0.305 4.625 4.320 -0.000 0.000 0.202 102 K C 1.029 177.636 176.600 0.012 0.000 1.022 102 K CA 0.753 57.047 56.287 0.011 0.000 1.141 102 K CB -0.366 32.142 32.500 0.014 0.000 0.857 102 K HN 0.283 nan 8.250 nan 0.000 0.514 103 I N -2.153 118.423 120.570 0.011 0.000 4.227 103 I HA 0.593 4.763 4.170 -0.000 0.000 0.334 103 I C 2.058 178.179 176.117 0.007 0.000 1.341 103 I CA 0.823 62.129 61.300 0.010 0.000 1.123 103 I CB 0.074 38.082 38.000 0.013 0.000 1.097 103 I HN 0.364 nan 8.210 nan 0.000 0.399 104 L N -1.198 120.028 121.223 0.006 0.000 2.693 104 L HA 0.647 4.987 4.340 -0.000 0.000 0.235 104 L C 1.301 178.173 176.870 0.004 0.000 1.127 104 L CA 1.566 56.409 54.840 0.004 0.000 0.914 104 L CB -1.208 40.854 42.059 0.004 0.000 1.193 104 L HN 0.733 nan 8.230 nan 0.000 0.502 105 D N -1.052 119.351 120.400 0.004 0.000 2.563 105 D HA 0.469 5.109 4.640 -0.000 0.000 0.237 105 D C 1.107 177.409 176.300 0.004 0.000 1.282 105 D CA 0.710 54.712 54.000 0.004 0.000 0.816 105 D CB 0.670 41.473 40.800 0.004 0.000 1.066 105 D HN 0.680 nan 8.370 nan 0.000 0.501 106 G N -1.557 107.245 108.800 0.004 0.000 4.683 106 G HA2 0.523 4.483 3.960 -0.000 0.000 0.273 106 G HA3 0.523 4.483 3.960 -0.000 0.000 0.273 106 G C 0.524 175.425 174.900 0.001 0.000 1.065 106 G CA 0.863 45.965 45.100 0.003 0.000 0.837 106 G HN 1.623 nan 8.290 nan 0.000 0.526 107 W N -1.627 119.674 121.300 0.000 0.000 3.078 107 W HA 0.277 4.937 4.660 -0.000 0.000 0.320 107 W C 1.077 177.595 176.519 -0.001 0.000 0.133 107 W CA 0.346 57.690 57.345 -0.001 0.000 0.459 107 W CB -0.855 28.604 29.460 -0.002 0.000 2.859 107 W HN 1.292 nan 8.180 nan 0.000 0.416 108 M N 1.336 120.935 119.600 -0.003 0.000 2.888 108 M HA 0.530 5.010 4.480 -0.000 0.000 0.216 108 M C 0.983 177.279 176.300 -0.006 0.000 1.291 108 M CA 2.548 57.846 55.300 -0.004 0.000 1.105 108 M CB -1.895 30.703 32.600 -0.004 0.000 1.581 108 M HN 2.405 nan 8.290 nan 0.000 0.439 109 D N -1.253 119.142 120.400 -0.007 0.000 2.531 109 D HA 0.555 5.195 4.640 -0.000 0.000 0.263 109 D C 0.801 177.094 176.300 -0.012 0.000 1.057 109 D CA 0.983 54.976 54.000 -0.013 0.000 0.909 109 D CB -0.359 40.433 40.800 -0.014 0.000 1.236 109 D HN 1.032 nan 8.370 nan 0.000 0.494 120 M N 2.303 121.911 119.600 0.015 0.000 2.167 120 M HA 0.841 5.321 4.480 -0.000 0.000 0.300 120 M C 1.249 177.556 176.300 0.012 0.000 1.171 120 M CA 1.143 56.453 55.300 0.017 0.000 1.171 120 M CB 0.263 32.875 32.600 0.019 0.000 1.396 120 M HN 2.178 nan 8.290 nan 0.000 0.466 121 G N -0.859 107.947 108.800 0.011 0.000 2.601 121 G HA2 0.814 4.774 3.960 -0.000 0.000 0.214 121 G HA3 0.814 4.774 3.960 -0.000 0.000 0.214 121 G C 0.446 175.349 174.900 0.006 0.000 2.067 121 G CA 1.008 46.112 45.100 0.007 0.000 0.774 121 G HN 2.262 nan 8.290 nan 0.000 0.729 122 A N -2.793 120.031 122.820 0.005 0.000 2.799 122 A HA 0.798 5.118 4.320 -0.000 0.000 0.308 122 A C -1.087 176.499 177.584 0.003 0.000 1.108 122 A CA 0.351 52.390 52.037 0.004 0.000 0.600 122 A CB -0.009 18.992 19.000 0.002 0.000 1.452 122 A HN 1.860 nan 8.150 nan 0.000 0.617 123 V N -0.999 118.916 119.914 0.002 0.000 3.158 123 V HA 0.915 5.035 4.120 -0.000 0.000 0.315 123 V C 0.636 176.730 176.094 0.000 0.000 1.148 123 V CA -0.429 61.871 62.300 0.001 0.000 1.042 123 V CB 1.658 33.482 31.823 0.001 0.000 1.101 123 V HN 1.858 nan 8.190 nan 0.000 0.448 124 G N -0.721 108.079 108.800 -0.000 0.000 2.613 124 G HA2 0.890 4.850 3.960 -0.000 0.000 0.303 124 G HA3 0.890 4.850 3.960 -0.000 0.000 0.303 124 G C 0.319 175.219 174.900 -0.001 0.000 1.312 124 G CA 0.565 45.665 45.100 -0.001 0.000 1.036 124 G HN 2.821 nan 8.290 nan 0.000 0.513 125 S N -2.532 113.168 115.700 -0.001 0.000 3.756 125 S HA 0.402 4.872 4.470 -0.000 0.000 0.640 125 S C 0.759 175.358 174.600 -0.001 0.000 2.059 125 S CA 1.326 59.525 58.200 -0.001 0.000 2.224 125 S CB -1.414 61.785 63.200 -0.001 0.000 0.327 125 S HN 2.164 nan 8.310 nan 0.000 1.789 126 K N -0.256 120.143 120.400 -0.001 0.000 2.758 126 K HA 0.780 5.100 4.320 -0.000 0.000 0.250 126 K C 0.197 176.797 176.600 -0.000 0.000 1.268 126 K CA 0.928 57.215 56.287 -0.001 0.000 1.228 126 K CB -0.930 31.570 32.500 -0.001 0.000 1.715 126 K HN 2.392 nan 8.250 nan 0.000 0.334 127 L N -0.154 121.069 121.223 -0.000 0.000 2.490 127 L HA 0.720 5.060 4.340 -0.000 0.000 0.261 127 L C 0.533 177.403 176.870 0.000 0.000 1.232 127 L CA -0.417 54.423 54.840 -0.000 0.000 0.892 127 L CB 0.727 42.785 42.059 -0.000 0.000 1.085 127 L HN 0.602 nan 8.230 nan 0.000 0.491 128 G N 1.074 109.874 108.800 0.000 0.000 2.789 128 G HA2 0.508 4.468 3.960 -0.000 0.000 0.281 128 G HA3 0.508 4.468 3.960 -0.000 0.000 0.281 128 G C 0.745 175.646 174.900 0.001 0.000 0.708 128 G CA 0.530 45.630 45.100 0.001 0.000 2.067 128 G HN 1.710 nan 8.290 nan 0.000 0.554 129 R N 0.766 121.267 120.500 0.001 0.000 4.154 129 R HA 0.534 4.874 4.340 -0.000 0.000 0.186 129 R C 0.633 176.935 176.300 0.002 0.000 1.750 129 R CA 0.313 56.414 56.100 0.002 0.000 1.431 129 R CB -0.917 29.384 30.300 0.002 0.000 1.383 129 R HN 1.138 nan 8.270 nan 0.000 0.788 130 I N 1.215 121.787 120.570 0.002 0.000 2.224 130 I HA 0.635 4.805 4.170 -0.000 0.000 0.293 130 I C 1.543 177.661 176.117 0.003 0.000 1.155 130 I CA 0.154 61.456 61.300 0.003 0.000 1.297 130 I CB 0.023 38.025 38.000 0.002 0.000 1.487 130 I HN 0.706 nan 8.210 nan 0.000 0.564 131 L N 2.781 124.006 121.223 0.004 0.000 2.298 131 L HA 0.746 5.086 4.340 -0.000 0.000 0.209 131 L C 1.569 178.441 176.870 0.005 0.000 1.084 131 L CA 1.287 56.129 54.840 0.004 0.000 0.816 131 L CB -0.368 41.694 42.059 0.004 0.000 0.967 131 L HN 1.359 nan 8.230 nan 0.000 0.460 132 G N -3.485 105.318 108.800 0.005 0.000 5.312 132 G HA2 0.515 4.475 3.960 -0.000 0.000 0.204 132 G HA3 0.515 4.475 3.960 -0.000 0.000 0.204 132 G C -1.348 173.556 174.900 0.007 0.000 1.097 132 G CA 1.156 46.260 45.100 0.006 0.000 0.621 132 G HN 0.630 nan 8.290 nan 0.000 0.290 133 P HA 0.510 nan 4.420 nan 0.000 0.535 133 P C 0.344 177.648 177.300 0.006 0.000 1.034 133 P CA 1.527 64.632 63.100 0.008 0.000 2.508 133 P CB 0.527 32.233 31.700 0.010 0.000 1.142 134 R N -0.276 120.227 120.500 0.005 0.000 2.617 134 R HA 0.711 5.051 4.340 -0.000 0.000 0.432 134 R C 0.953 177.255 176.300 0.002 0.000 1.018 134 R CA 1.334 57.436 56.100 0.003 0.000 1.077 134 R CB -0.209 30.093 30.300 0.003 0.000 1.394 134 R HN 0.558 nan 8.270 nan 0.000 0.608 135 G N -1.327 107.474 108.800 0.002 0.000 3.083 135 G HA2 0.504 4.464 3.960 -0.000 0.000 0.210 135 G HA3 0.504 4.464 3.960 -0.000 0.000 0.210 135 G C 0.610 175.511 174.900 0.002 0.000 1.571 135 G CA 0.839 45.941 45.100 0.002 0.000 0.727 135 G HN 1.020 nan 8.290 nan 0.000 0.988 140 P HA 0.932 nan 4.420 nan 0.000 0.438 140 P C -0.067 177.233 177.300 -0.000 0.000 1.106 140 P CA 1.475 64.575 63.100 -0.000 0.000 1.960 140 P CB -0.295 31.405 31.700 0.000 0.000 1.409 141 K N -0.969 119.432 120.400 0.001 0.000 2.095 141 K HA 0.847 5.167 4.320 -0.000 0.000 0.252 141 K C 0.191 176.792 176.600 0.002 0.000 0.977 141 K CA 0.081 56.369 56.287 0.001 0.000 0.900 141 K CB 1.315 33.815 32.500 0.002 0.000 1.060 141 K HN 1.526 nan 8.250 nan 0.000 0.449 142 A N 0.360 123.181 122.820 0.001 0.000 2.716 142 A HA 0.459 4.779 4.320 -0.000 0.000 0.197 142 A C 1.260 178.845 177.584 0.000 0.000 1.118 142 A CA 0.660 52.698 52.037 0.001 0.000 1.293 142 A CB -0.309 18.691 19.000 0.001 0.000 1.198 142 A HN 1.318 nan 8.150 nan 0.000 0.506 143 G N 0.182 108.982 108.800 0.000 0.000 2.679 143 G HA2 0.472 4.432 3.960 -0.000 0.000 0.214 143 G HA3 0.472 4.432 3.960 -0.000 0.000 0.214 143 G C 0.867 175.767 174.900 -0.000 0.000 1.315 143 G CA 2.019 47.119 45.100 -0.001 0.000 0.836 143 G HN 1.662 nan 8.290 nan 0.000 0.580 144 T N -3.402 111.152 114.554 0.000 0.000 2.661 144 T HA 0.688 5.038 4.350 -0.000 0.000 0.303 144 T C -0.865 173.835 174.700 0.001 0.000 1.658 144 T CA 0.183 62.283 62.100 0.000 0.000 0.974 144 T CB 0.197 69.064 68.868 -0.001 0.000 1.857 144 T HN 1.431 nan 8.240 nan 0.000 0.475 145 V N 0.605 120.519 119.914 0.000 0.000 2.513 145 V HA 0.809 4.929 4.120 -0.000 0.000 0.299 145 V C 0.926 177.019 176.094 -0.001 0.000 1.035 145 V CA -0.425 61.875 62.300 0.000 0.000 0.889 145 V CB 1.347 33.169 31.823 -0.000 0.000 0.988 145 V HN 1.653 nan 8.190 nan 0.000 0.440 146 G N 3.376 112.176 108.800 -0.000 0.000 2.576 146 G HA2 0.509 4.469 3.960 -0.000 0.000 0.291 146 G HA3 0.509 4.469 3.960 -0.000 0.000 0.291 146 G C 0.424 175.323 174.900 -0.002 0.000 0.782 146 G CA 0.674 45.774 45.100 -0.001 0.000 1.886 146 G HN 2.109 nan 8.290 nan 0.000 0.493 147 F N 0.162 120.111 119.950 -0.002 0.000 2.047 147 F HA 0.254 4.781 4.527 -0.000 0.000 0.356 147 F C 1.063 176.861 175.800 -0.003 0.000 1.028 147 F CA 1.099 59.097 58.000 -0.002 0.000 0.820 147 F CB -1.323 37.675 39.000 -0.002 0.000 0.684 147 F HN 1.019 nan 8.300 nan 0.000 0.478 148 N N 0.638 119.336 118.700 -0.003 0.000 2.113 148 N HA 0.482 5.222 4.740 -0.000 0.000 0.236 148 N C 2.193 177.700 175.510 -0.004 0.000 1.263 148 N CA 1.063 54.111 53.050 -0.004 0.000 0.831 148 N CB -0.563 37.921 38.487 -0.004 0.000 1.259 148 N HN 2.488 nan 8.380 nan 0.000 0.469 149 I N -0.463 120.105 120.570 -0.004 0.000 5.760 149 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 149 I C 1.675 177.789 176.117 -0.005 0.000 1.734 149 I CA 2.310 63.608 61.300 -0.004 0.000 1.970 149 I CB -1.914 36.084 38.000 -0.004 0.000 3.188 149 I HN 1.286 nan 8.210 nan 0.000 0.335 150 G N -2.740 106.056 108.800 -0.006 0.000 2.645 150 G HA2 0.837 4.797 3.960 -0.000 0.000 0.208 150 G HA3 0.837 4.797 3.960 -0.000 0.000 0.208 150 G C 0.436 175.330 174.900 -0.010 0.000 1.264 150 G CA 2.172 47.268 45.100 -0.007 0.000 0.586 150 G HN 2.229 nan 8.290 nan 0.000 0.952 151 E N -1.785 118.409 120.200 -0.010 0.000 1.793 151 E HA 0.740 5.090 4.350 -0.000 0.000 0.166 151 E C -0.777 175.817 176.600 -0.010 0.000 1.568 151 E CA 0.141 56.533 56.400 -0.012 0.000 0.994 151 E CB 0.262 29.954 29.700 -0.014 0.000 1.898 151 E HN 1.624 nan 8.360 nan 0.000 0.595 152 I N -0.753 119.810 120.570 -0.011 0.000 2.743 152 I HA 0.729 4.899 4.170 -0.000 0.000 0.268 152 I C 0.526 176.639 176.117 -0.007 0.000 1.441 152 I CA 0.643 61.939 61.300 -0.008 0.000 0.912 152 I CB 0.043 38.039 38.000 -0.007 0.000 1.410 152 I HN 1.960 nan 8.210 nan 0.000 0.540 153 I N 0.714 121.280 120.570 -0.006 0.000 4.665 153 I HA 0.803 4.973 4.170 -0.000 0.000 0.360 153 I C 1.178 177.293 176.117 -0.003 0.000 1.259 153 I CA 0.831 62.128 61.300 -0.004 0.000 1.301 153 I CB -0.796 37.200 38.000 -0.006 0.000 1.746 153 I HN 1.412 nan 8.210 nan 0.000 0.598 154 R N 1.010 121.508 120.500 -0.003 0.000 3.016 154 R HA 0.605 4.945 4.340 -0.000 0.000 0.285 154 R C 0.686 176.986 176.300 -0.001 0.000 1.041 154 R CA 0.987 57.086 56.100 -0.002 0.000 1.196 154 R CB -0.745 29.553 30.300 -0.002 0.000 1.160 154 R HN 1.967 nan 8.270 nan 0.000 0.530 155 E N -1.086 119.113 120.200 -0.001 0.000 3.191 155 E HA 0.495 4.845 4.350 -0.000 0.000 0.192 155 E C 0.550 177.149 176.600 -0.001 0.000 0.972 155 E CA 0.500 56.900 56.400 0.000 0.000 1.266 155 E CB -0.375 29.325 29.700 0.001 0.000 1.076 155 E HN 1.648 nan 8.360 nan 0.000 0.462 156 I N -1.487 119.082 120.570 -0.002 0.000 3.941 156 I HA 0.770 4.940 4.170 -0.000 0.000 0.335 156 I C 1.138 177.253 176.117 -0.003 0.000 1.402 156 I CA 0.945 62.243 61.300 -0.003 0.000 1.112 156 I CB -0.203 37.796 38.000 -0.003 0.000 1.043 156 I HN 0.571 nan 8.210 nan 0.000 0.395 157 K N -0.035 120.364 120.400 -0.003 0.000 2.126 157 K HA 0.990 5.310 4.320 -0.000 0.000 0.245 157 K C -0.088 176.511 176.600 -0.003 0.000 1.068 157 K CA -0.252 56.033 56.287 -0.003 0.000 0.877 157 K CB 1.254 33.753 32.500 -0.002 0.000 1.406 157 K HN 1.843 nan 8.250 nan 0.000 0.490 158 A N -0.365 122.453 122.820 -0.003 0.000 2.881 158 A HA 0.579 4.899 4.320 -0.000 0.000 0.265 158 A C 0.162 177.745 177.584 -0.001 0.000 1.297 158 A CA 0.474 52.510 52.037 -0.002 0.000 0.989 158 A CB -0.210 18.786 19.000 -0.007 0.000 1.421 158 A HN 2.050 nan 8.150 nan 0.000 0.688 159 G N -0.775 108.026 108.800 0.002 0.000 5.609 159 G HA2 0.500 4.460 3.960 -0.000 0.000 0.195 159 G HA3 0.500 4.460 3.960 -0.000 0.000 0.195 159 G C 0.458 175.360 174.900 0.004 0.000 0.749 159 G CA 1.015 46.116 45.100 0.002 0.000 0.662 159 G HN 1.082 nan 8.290 nan 0.000 0.288 160 R N -0.368 120.136 120.500 0.007 0.000 2.087 160 R HA 0.720 5.060 4.340 -0.000 0.000 0.216 160 R C 1.533 177.839 176.300 0.010 0.000 1.114 160 R CA 1.520 57.625 56.100 0.008 0.000 1.002 160 R CB -0.427 29.878 30.300 0.009 0.000 0.903 160 R HN 1.309 nan 8.270 nan 0.000 0.445 161 I N 0.809 121.386 120.570 0.012 0.000 2.859 161 I HA 0.763 4.933 4.170 -0.000 0.000 0.296 161 I C 0.172 176.296 176.117 0.011 0.000 1.300 161 I CA -0.012 61.295 61.300 0.011 0.000 1.020 161 I CB -0.055 37.953 38.000 0.013 0.000 1.823 161 I HN 0.804 nan 8.210 nan 0.000 0.599 162 E N 0.894 121.099 120.200 0.008 0.000 2.646 162 E HA 0.939 5.289 4.350 -0.000 0.000 0.181 162 E C -0.128 176.472 176.600 0.000 0.000 0.715 162 E CA 0.017 56.423 56.400 0.009 0.000 1.031 162 E CB 0.604 30.312 29.700 0.013 0.000 1.878 162 E HN 1.982 nan 8.360 nan 0.000 0.370 163 F N -0.427 119.522 119.950 -0.001 0.000 2.495 163 F HA 0.821 5.348 4.527 -0.000 0.000 0.327 163 F C 0.974 176.768 175.800 -0.010 0.000 1.103 163 F CA -0.310 57.684 58.000 -0.009 0.000 0.949 163 F CB 0.267 39.259 39.000 -0.012 0.000 1.142 163 F HN 1.088 nan 8.300 nan 0.000 0.457 164 R N 1.027 121.519 120.500 -0.013 0.000 2.900 164 R HA 0.836 5.176 4.340 -0.000 0.000 0.198 164 R C 0.301 176.589 176.300 -0.020 0.000 1.053 164 R CA 0.578 56.670 56.100 -0.014 0.000 1.132 164 R CB -0.896 29.397 30.300 -0.013 0.000 1.041 164 R HN 2.656 nan 8.270 nan 0.000 0.499 165 N N -3.734 114.953 118.700 -0.022 0.000 3.449 165 N HA 0.603 5.343 4.740 -0.000 0.000 0.312 165 N C 0.062 175.555 175.510 -0.028 0.000 1.582 165 N CA 1.012 54.045 53.050 -0.029 0.000 0.850 165 N CB 0.108 38.580 38.487 -0.026 0.000 1.822 165 N HN 1.222 nan 8.380 nan 0.000 0.577 166 D N -2.843 117.538 120.400 -0.032 0.000 3.612 166 D HA 0.965 5.605 4.640 -0.000 0.000 0.152 166 D C 0.687 176.974 176.300 -0.022 0.000 1.365 166 D CA 2.243 56.227 54.000 -0.027 0.000 1.440 166 D CB -0.534 40.246 40.800 -0.034 0.000 1.533 166 D HN 1.543 nan 8.370 nan 0.000 0.347 167 K N -2.867 117.520 120.400 -0.022 0.000 2.214 167 K HA 0.817 5.137 4.320 -0.000 0.000 0.259 167 K C 1.341 177.934 176.600 -0.013 0.000 0.675 167 K CA 1.240 57.518 56.287 -0.016 0.000 0.540 167 K CB -0.658 31.835 32.500 -0.011 0.000 1.349 167 K HN 1.504 nan 8.250 nan 0.000 0.369 168 T N -1.352 113.198 114.554 -0.007 0.000 4.169 168 T HA 0.486 4.836 4.350 -0.000 0.000 0.413 168 T C 1.426 176.127 174.700 0.001 0.000 1.164 168 T CA 2.109 64.208 62.100 -0.002 0.000 0.996 168 T CB -0.370 68.498 68.868 0.000 0.000 1.636 168 T HN 2.121 nan 8.240 nan 0.000 0.511 169 G N -2.734 106.069 108.800 0.005 0.000 4.694 169 G HA2 0.553 4.513 3.960 -0.000 0.000 0.218 169 G HA3 0.553 4.513 3.960 -0.000 0.000 0.218 169 G C 0.676 175.581 174.900 0.008 0.000 0.652 169 G CA 1.026 46.130 45.100 0.007 0.000 0.904 169 G HN 2.025 nan 8.290 nan 0.000 0.667 170 A N -2.122 120.701 122.820 0.006 0.000 2.899 170 A HA 0.217 4.537 4.320 -0.000 0.000 0.257 170 A C 1.873 179.461 177.584 0.007 0.000 1.335 170 A CA 3.341 55.381 52.037 0.006 0.000 0.924 170 A CB -2.003 17.000 19.000 0.005 0.000 1.105 170 A HN 2.312 nan 8.150 nan 0.000 0.765 171 I N -5.599 114.976 120.570 0.010 0.000 4.392 171 I HA 0.540 4.710 4.170 -0.000 0.000 0.284 171 I C 1.042 177.169 176.117 0.015 0.000 1.085 171 I CA 1.582 62.889 61.300 0.011 0.000 1.396 171 I CB -1.018 36.989 38.000 0.011 0.000 1.980 171 I HN 2.118 nan 8.210 nan 0.000 0.468 172 H N -0.067 119.015 119.070 0.021 0.000 2.889 172 H HA 1.070 5.626 4.556 -0.000 0.000 0.279 172 H C 0.426 175.767 175.328 0.022 0.000 1.553 172 H CA -0.105 55.961 56.048 0.030 0.000 1.593 172 H CB 0.975 30.767 29.762 0.050 0.000 1.718 172 H HN 2.525 nan 8.280 nan 0.000 0.901 173 A N -2.556 120.279 122.820 0.024 0.000 2.552 173 A HA 0.885 5.205 4.320 -0.000 0.000 0.308 173 A C -1.665 175.915 177.584 -0.006 0.000 1.114 173 A CA 0.613 52.654 52.037 0.007 0.000 0.610 173 A CB -0.003 19.001 19.000 0.006 0.000 1.402 173 A HN 2.120 nan 8.150 nan 0.000 0.563 174 P HA 0.398 nan 4.420 nan 0.000 0.295 174 P C 1.280 178.543 177.300 -0.063 0.000 0.874 174 P CA 4.031 67.111 63.100 -0.033 0.000 0.845 174 P CB -2.428 29.254 31.700 -0.030 0.000 0.984 175 V N -3.170 116.673 119.914 -0.118 0.000 3.553 175 V HA 0.405 4.525 4.120 -0.000 0.000 0.508 175 V C 0.897 176.918 176.094 -0.121 0.000 0.682 175 V CA 1.844 64.051 62.300 -0.156 0.000 2.060 175 V CB -1.582 30.182 31.823 -0.097 0.000 2.485 175 V HN 2.551 nan 8.190 nan 0.000 0.510 176 G N 2.119 110.835 108.800 -0.140 0.000 2.348 176 G HA2 1.087 5.047 3.960 -0.000 0.000 0.296 176 G HA3 1.087 5.047 3.960 -0.000 0.000 0.296 176 G C -0.235 174.616 174.900 -0.081 0.000 1.258 176 G CA 1.420 46.468 45.100 -0.088 0.000 0.868 176 G HN 2.470 nan 8.290 nan 0.000 0.488 177 K N -2.035 118.335 120.400 -0.052 0.000 3.248 177 K HA 0.998 5.318 4.320 -0.000 0.000 0.255 177 K C 0.900 177.483 176.600 -0.027 0.000 1.395 177 K CA 2.013 58.277 56.287 -0.039 0.000 1.139 177 K CB -0.067 32.413 32.500 -0.033 0.000 2.091 177 K HN 2.487 nan 8.250 nan 0.000 0.408 178 A N -2.638 120.171 122.820 -0.019 0.000 3.963 178 A HA 0.725 5.045 4.320 -0.000 0.000 0.283 178 A C 1.217 178.810 177.584 0.015 0.000 1.085 178 A CA 1.105 53.139 52.037 -0.006 0.000 0.591 178 A CB -0.166 18.820 19.000 -0.024 0.000 1.632 178 A HN 1.386 nan 8.150 nan 0.000 0.761 179 S N -2.422 113.297 115.700 0.031 0.000 3.414 179 S HA 0.821 5.291 4.470 -0.000 0.000 0.193 179 S C 0.357 174.973 174.600 0.027 0.000 0.825 179 S CA 1.178 59.440 58.200 0.103 0.000 0.837 179 S CB 0.194 63.557 63.200 0.271 0.000 0.940 179 S HN 2.554 nan 8.310 nan 0.000 0.639 180 F N -0.991 118.881 119.950 -0.129 0.000 2.714 180 F HA 0.648 5.175 4.527 -0.000 0.000 0.313 180 F C -3.251 172.363 175.800 -0.310 0.000 1.104 180 F CA -0.819 57.031 58.000 -0.250 0.000 1.005 180 F CB 0.401 39.231 39.000 -0.284 0.000 1.268 180 F HN 0.416 nan 8.300 nan 0.000 0.449 181 P HA 0.861 nan 4.420 nan 0.000 0.224 181 P C -2.335 174.931 177.300 -0.057 0.000 1.784 181 P CA -0.177 62.849 63.100 -0.123 0.000 1.198 181 P CB 0.581 32.231 31.700 -0.084 0.000 1.654 182 P HA 0.686 nan 4.420 nan 0.000 0.402 182 P C -0.844 176.436 177.300 -0.034 0.000 1.071 182 P CA 1.181 64.261 63.100 -0.034 0.000 1.249 182 P CB 0.371 32.056 31.700 -0.025 0.000 2.590 183 E N -1.754 118.436 120.200 -0.016 0.000 1.513 183 E HA 0.779 5.129 4.350 -0.000 0.000 0.186 183 E C 0.656 177.268 176.600 0.020 0.000 1.981 183 E CA 1.021 57.428 56.400 0.011 0.000 1.180 183 E CB -0.376 29.341 29.700 0.029 0.000 1.421 183 E HN 0.691 nan 8.360 nan 0.000 0.699 184 K N -1.339 119.081 120.400 0.033 0.000 2.494 184 K HA 0.827 5.147 4.320 -0.000 0.000 0.244 184 K C 2.067 178.693 176.600 0.043 0.000 1.137 184 K CA 1.606 57.913 56.287 0.034 0.000 0.872 184 K CB -0.804 31.715 32.500 0.030 0.000 1.456 184 K HN 1.948 nan 8.250 nan 0.000 0.435 185 L N 1.603 122.855 121.223 0.050 0.000 2.862 185 L HA 0.745 5.085 4.340 -0.000 0.000 0.240 185 L C 1.822 178.741 176.870 0.082 0.000 1.283 185 L CA 0.764 55.639 54.840 0.059 0.000 1.117 185 L CB -1.460 40.627 42.059 0.047 0.000 1.444 185 L HN 0.765 nan 8.230 nan 0.000 0.456 186 A N -1.533 121.344 122.820 0.095 0.000 2.278 186 A HA 0.361 4.681 4.320 -0.000 0.000 0.212 186 A C 1.706 179.378 177.584 0.147 0.000 1.213 186 A CA 0.927 53.071 52.037 0.179 0.000 0.840 186 A CB -0.729 18.357 19.000 0.144 0.000 0.866 186 A HN 0.923 nan 8.150 nan 0.000 0.489 187 D N -1.192 119.260 120.400 0.087 0.000 2.340 187 D HA 0.231 4.871 4.640 -0.000 0.000 0.220 187 D C 0.892 177.237 176.300 0.074 0.000 1.039 187 D CA 0.705 54.745 54.000 0.067 0.000 0.866 187 D CB -1.008 39.822 40.800 0.049 0.000 0.913 187 D HN 0.691 nan 8.370 nan 0.000 0.523 188 N N -0.657 118.094 118.700 0.084 0.000 2.320 188 N HA 0.481 5.221 4.740 -0.000 0.000 0.237 188 N C 1.588 177.134 175.510 0.060 0.000 1.129 188 N CA 0.592 53.683 53.050 0.068 0.000 0.854 188 N CB -0.359 38.167 38.487 0.066 0.000 1.083 188 N HN 0.811 nan 8.380 nan 0.000 0.504 189 I N -1.787 118.833 120.570 0.083 0.000 3.419 189 I HA 0.440 4.610 4.170 -0.000 0.000 0.286 189 I C 2.511 178.654 176.117 0.042 0.000 1.268 189 I CA 1.380 62.718 61.300 0.064 0.000 1.414 189 I CB -1.354 36.755 38.000 0.181 0.000 1.074 189 I HN 0.725 nan 8.210 nan 0.000 0.457 190 R N 0.351 120.878 120.500 0.045 0.000 2.334 190 R HA 0.694 5.034 4.340 -0.000 0.000 0.212 190 R C 1.719 178.033 176.300 0.023 0.000 0.897 190 R CA 0.896 57.014 56.100 0.030 0.000 1.056 190 R CB -0.873 29.446 30.300 0.031 0.000 1.046 190 R HN 1.273 nan 8.270 nan 0.000 0.513 191 A N -1.605 121.231 122.820 0.026 0.000 2.532 191 A HA 0.583 4.903 4.320 -0.000 0.000 0.273 191 A C 1.030 178.623 177.584 0.015 0.000 1.342 191 A CA 0.668 52.719 52.037 0.023 0.000 0.929 191 A CB -0.660 18.360 19.000 0.033 0.000 1.051 191 A HN 1.265 nan 8.150 nan 0.000 0.521 192 F N -3.090 116.865 119.950 0.008 0.000 3.043 192 F HA 0.368 4.895 4.527 -0.000 0.000 0.400 192 F C 1.277 177.073 175.800 -0.007 0.000 1.022 192 F CA 0.633 58.632 58.000 -0.001 0.000 1.005 192 F CB 0.040 39.035 39.000 -0.008 0.000 1.338 192 F HN 0.396 nan 8.300 nan 0.000 0.543 193 I N -0.431 120.136 120.570 -0.005 0.000 4.154 193 I HA 0.719 4.889 4.170 -0.000 0.000 0.334 193 I C 1.338 177.452 176.117 -0.005 0.000 1.371 193 I CA 1.849 63.145 61.300 -0.008 0.000 1.110 193 I CB -0.394 37.600 38.000 -0.010 0.000 1.085 193 I HN 0.964 nan 8.210 nan 0.000 0.398 194 R N -0.279 120.220 120.500 -0.002 0.000 3.071 194 R HA 0.689 5.029 4.340 -0.000 0.000 0.138 194 R C 1.938 178.239 176.300 0.002 0.000 0.826 194 R CA 1.072 57.170 56.100 -0.003 0.000 1.659 194 R CB -0.670 29.626 30.300 -0.006 0.000 1.678 194 R HN 1.454 nan 8.270 nan 0.000 0.514 195 A N 0.179 123.004 122.820 0.007 0.000 2.307 195 A HA 0.656 4.976 4.320 -0.000 0.000 0.218 195 A C 1.100 178.689 177.584 0.009 0.000 1.228 195 A CA 1.233 53.277 52.037 0.011 0.000 0.857 195 A CB -0.056 18.954 19.000 0.016 0.000 0.897 195 A HN 1.566 nan 8.150 nan 0.000 0.495 196 L N -1.961 119.265 121.223 0.006 0.000 3.035 196 L HA 0.748 5.088 4.340 -0.000 0.000 0.338 196 L C -0.186 176.685 176.870 0.000 0.000 1.292 196 L CA 0.769 55.612 54.840 0.004 0.000 0.764 196 L CB -1.044 41.018 42.059 0.006 0.000 1.187 196 L HN 0.690 nan 8.230 nan 0.000 0.574 197 E N -0.060 120.140 120.200 -0.001 0.000 2.777 197 E HA 0.811 5.161 4.350 -0.000 0.000 0.375 197 E C -0.680 175.918 176.600 -0.003 0.000 1.093 197 E CA 0.506 56.904 56.400 -0.003 0.000 0.755 197 E CB 0.546 30.243 29.700 -0.006 0.000 1.595 197 E HN 2.358 nan 8.360 nan 0.000 0.380 198 A N 0.363 123.182 122.820 -0.002 0.000 2.402 198 A HA 0.919 5.239 4.320 -0.000 0.000 0.291 198 A C -0.113 177.470 177.584 -0.002 0.000 1.051 198 A CA 0.259 52.294 52.037 -0.002 0.000 0.716 198 A CB 0.606 19.605 19.000 -0.001 0.000 1.223 198 A HN 2.021 nan 8.150 nan 0.000 0.425 199 H N 0.408 119.477 119.070 -0.003 0.000 3.229 199 H HA 0.697 5.253 4.556 -0.000 0.000 0.211 199 H C -0.131 175.196 175.328 -0.003 0.000 1.364 199 H CA 0.673 56.720 56.048 -0.002 0.000 1.270 199 H CB -0.212 29.548 29.762 -0.003 0.000 2.309 199 H HN 1.547 nan 8.280 nan 0.000 0.520 200 K N -0.259 120.140 120.400 -0.002 0.000 3.054 200 K HA 0.751 5.071 4.320 -0.000 0.000 0.203 200 K C -2.923 173.676 176.600 -0.002 0.000 1.126 200 K CA -0.105 56.180 56.287 -0.003 0.000 1.023 200 K CB -0.211 32.287 32.500 -0.004 0.000 0.722 200 K HN 1.215 nan 8.250 nan 0.000 0.441 201 P HA 0.751 nan 4.420 nan 0.000 0.331 201 P C 0.093 177.393 177.300 -0.000 0.000 1.635 201 P CA 0.706 63.806 63.100 -0.000 0.000 1.342 201 P CB 1.568 33.268 31.700 0.000 0.000 1.714 202 E N 0.865 121.065 120.200 0.000 0.000 1.999 202 E HA 0.465 4.815 4.350 -0.000 0.000 0.198 202 E C 1.116 177.717 176.600 0.001 0.000 0.960 202 E CA 1.075 57.476 56.400 0.000 0.000 0.870 202 E CB -0.708 28.992 29.700 0.000 0.000 0.827 202 E HN 1.006 nan 8.360 nan 0.000 0.511 203 G N -1.919 106.882 108.800 0.001 0.000 2.723 203 G HA2 0.620 4.580 3.960 -0.000 0.000 0.295 203 G HA3 0.620 4.580 3.960 -0.000 0.000 0.295 203 G C -0.032 174.868 174.900 0.001 0.000 1.464 203 G CA 0.734 45.834 45.100 0.001 0.000 1.012 203 G HN 0.973 nan 8.290 nan 0.000 0.522 204 A N 1.475 124.296 122.820 0.002 0.000 1.761 204 A HA 0.898 5.218 4.320 -0.000 0.000 0.168 204 A C 1.392 178.977 177.584 0.002 0.000 1.884 204 A CA 1.780 53.818 52.037 0.002 0.000 1.217 204 A CB -0.370 18.631 19.000 0.002 0.000 0.934 204 A HN 1.715 nan 8.150 nan 0.000 0.682 205 K N -1.726 118.676 120.400 0.002 0.000 3.069 205 K HA 0.515 4.835 4.320 -0.000 0.000 0.280 205 K C 0.645 177.246 176.600 0.003 0.000 2.717 205 K CA 1.170 57.458 56.287 0.002 0.000 1.549 205 K CB -0.465 32.036 32.500 0.003 0.000 2.952 205 K HN 2.168 nan 8.250 nan 0.000 0.391 206 G N -0.393 108.409 108.800 0.003 0.000 2.768 206 G HA2 0.614 4.574 3.960 -0.000 0.000 0.297 206 G HA3 0.614 4.574 3.960 -0.000 0.000 0.297 206 G C -0.248 174.655 174.900 0.005 0.000 1.430 206 G CA 0.778 45.880 45.100 0.004 0.000 1.030 206 G HN 1.143 nan 8.290 nan 0.000 0.553 207 T N -0.737 113.821 114.554 0.005 0.000 3.477 207 T HA 0.661 5.011 4.350 -0.000 0.000 0.347 207 T C -0.015 174.690 174.700 0.008 0.000 1.567 207 T CA 0.001 62.105 62.100 0.007 0.000 1.169 207 T CB -0.851 68.021 68.868 0.007 0.000 1.196 207 T HN 1.618 nan 8.240 nan 0.000 0.768 208 F N 1.582 121.537 119.950 0.008 0.000 2.388 208 F HA 0.832 5.359 4.527 -0.000 0.000 0.358 208 F C 0.559 176.366 175.800 0.010 0.000 1.122 208 F CA -0.541 57.464 58.000 0.008 0.000 1.056 208 F CB 0.394 39.397 39.000 0.005 0.000 1.155 208 F HN 1.027 nan 8.300 nan 0.000 0.461 209 L N 0.936 122.167 121.223 0.013 0.000 1.437 209 L HA 0.622 4.962 4.340 -0.000 0.000 0.055 209 L C 1.964 178.846 176.870 0.020 0.000 1.657 209 L CA 1.642 56.492 54.840 0.017 0.000 1.024 209 L CB -1.519 40.557 42.059 0.028 0.000 1.934 209 L HN 2.550 nan 8.230 nan 0.000 0.411 210 R N -0.367 120.150 120.500 0.029 0.000 3.946 210 R HA 0.108 4.448 4.340 -0.000 0.000 0.329 210 R C 1.053 177.374 176.300 0.035 0.000 1.209 210 R CA 2.003 58.121 56.100 0.030 0.000 0.909 210 R CB -3.215 27.096 30.300 0.018 0.000 1.355 210 R HN 2.929 nan 8.270 nan 0.000 0.539 211 S N -0.429 115.295 115.700 0.041 0.000 2.494 211 S HA 0.821 5.291 4.470 -0.000 0.000 0.312 211 S C 0.909 175.550 174.600 0.069 0.000 1.121 211 S CA 0.322 58.539 58.200 0.029 0.000 1.068 211 S CB 0.099 63.298 63.200 -0.002 0.000 1.141 211 S HN 2.036 nan 8.310 nan 0.000 0.527 212 V N 0.809 120.767 119.914 0.073 0.000 3.420 212 V HA 0.935 5.055 4.120 -0.000 0.000 0.295 212 V C 0.646 176.793 176.094 0.089 0.000 1.201 212 V CA -0.482 61.897 62.300 0.131 0.000 0.995 212 V CB -0.143 31.736 31.823 0.093 0.000 1.244 212 V HN 2.394 nan 8.190 nan 0.000 0.466 213 Y N -2.808 117.556 120.300 0.106 0.000 2.635 213 Y HA 0.472 5.022 4.550 -0.000 0.000 0.027 213 Y C -0.261 175.673 175.900 0.057 0.000 1.847 213 Y CA -0.338 57.800 58.100 0.064 0.000 1.327 213 Y CB -1.788 36.690 38.460 0.031 0.000 1.982 213 Y HN 2.701 nan 8.280 nan 0.000 0.272 214 V N 1.445 121.401 119.914 0.070 0.000 3.103 214 V HA 1.121 5.241 4.120 -0.000 0.000 0.311 214 V C 1.828 177.944 176.094 0.037 0.000 1.322 214 V CA 0.588 62.922 62.300 0.057 0.000 1.063 214 V CB 1.047 32.952 31.823 0.136 0.000 1.090 214 V HN 3.035 nan 8.190 nan 0.000 0.462 215 T N -1.663 112.909 114.554 0.030 0.000 4.107 215 T HA 0.220 4.570 4.350 -0.000 0.000 0.332 215 T C 1.587 176.298 174.700 0.018 0.000 0.795 215 T CA 4.417 66.530 62.100 0.021 0.000 1.900 215 T CB -2.091 66.789 68.868 0.021 0.000 1.940 215 T HN 3.106 nan 8.240 nan 0.000 0.832 216 T N -3.677 110.886 114.554 0.015 0.000 3.469 216 T HA 0.742 5.092 4.350 -0.000 0.000 0.089 216 T C 1.455 176.160 174.700 0.009 0.000 0.507 216 T CA 1.366 63.475 62.100 0.015 0.000 0.604 216 T CB -0.650 68.230 68.868 0.021 0.000 0.707 216 T HN 1.716 nan 8.240 nan 0.000 0.195 217 T N -0.391 114.169 114.554 0.010 0.000 2.923 217 T HA 0.928 5.278 4.350 -0.000 0.000 0.282 217 T C 0.412 175.111 174.700 -0.002 0.000 1.137 217 T CA 1.119 63.222 62.100 0.004 0.000 0.958 217 T CB 0.011 68.884 68.868 0.008 0.000 1.961 217 T HN 2.187 nan 8.240 nan 0.000 0.586 218 M N 0.779 120.376 119.600 -0.005 0.000 2.331 218 M HA 0.621 5.101 4.480 -0.000 0.000 0.228 218 M C -0.221 176.074 176.300 -0.008 0.000 0.986 218 M CA -0.233 55.060 55.300 -0.013 0.000 0.972 218 M CB 0.611 33.194 32.600 -0.028 0.000 2.359 218 M HN 1.466 nan 8.290 nan 0.000 0.459 219 G N 2.672 111.472 108.800 0.001 0.000 3.963 219 G HA2 0.632 4.592 3.960 -0.000 0.000 0.315 219 G HA3 0.632 4.592 3.960 -0.000 0.000 0.315 219 G C -1.199 173.701 174.900 0.001 0.000 1.254 219 G CA -0.283 44.818 45.100 0.001 0.000 1.395 219 G HN 1.060 nan 8.290 nan 0.000 0.538 220 P HA 0.587 nan 4.420 nan 0.000 0.244 220 P C 1.160 178.453 177.300 -0.012 0.000 1.632 220 P CA 0.970 64.065 63.100 -0.009 0.000 0.944 220 P CB -0.541 31.148 31.700 -0.019 0.000 1.569 221 S N -0.621 115.070 115.700 -0.015 0.000 2.463 221 S HA 0.561 5.031 4.470 -0.000 0.000 0.241 221 S C 1.114 175.702 174.600 -0.020 0.000 1.299 221 S CA 0.666 58.849 58.200 -0.027 0.000 0.979 221 S CB -0.385 62.791 63.200 -0.041 0.000 0.950 221 S HN 0.468 nan 8.310 nan 0.000 0.516 222 V N 0.855 120.753 119.914 -0.027 0.000 2.267 222 V HA 0.659 4.779 4.120 -0.000 0.000 0.254 222 V C 0.579 176.671 176.094 -0.003 0.000 1.144 222 V CA 0.062 62.353 62.300 -0.015 0.000 0.992 222 V CB -1.195 30.614 31.823 -0.022 0.000 1.199 222 V HN 1.106 nan 8.190 nan 0.000 0.493 223 R N 2.890 123.393 120.500 0.005 0.000 2.893 223 R HA 1.057 5.397 4.340 -0.000 0.000 0.245 223 R C -0.132 176.177 176.300 0.014 0.000 1.192 223 R CA 0.662 56.770 56.100 0.013 0.000 1.077 223 R CB 1.266 31.577 30.300 0.018 0.000 1.253 223 R HN 2.485 nan 8.270 nan 0.000 0.505 224 I N 0.000 120.579 120.570 0.015 0.000 2.984 224 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 224 I CA 0.000 nan 61.300 nan 0.000 1.566 224 I CB 0.000 nan 38.000 nan 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494