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 1gyk_1_D DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.322 175.328 -0.010 0.000 0.993 1 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 1 H CB 0.000 29.762 29.762 0.000 0.000 1.292 2 T N 1.004 115.614 114.554 0.093 0.000 2.893 2 T HA 0.152 4.502 4.350 0.000 0.000 0.291 2 T C -0.593 174.074 174.700 -0.055 0.000 1.028 2 T CA -0.824 61.298 62.100 0.038 0.000 0.995 2 T CB 2.431 71.368 68.868 0.115 0.000 1.051 2 T HN 0.452 nan 8.240 nan 0.000 0.470 3 D N 1.611 121.963 120.400 -0.079 0.000 2.329 3 D HA 0.299 4.939 4.640 0.000 0.000 0.232 3 D C -0.218 175.936 176.300 -0.243 0.000 1.088 3 D CA -0.688 53.229 54.000 -0.138 0.000 0.835 3 D CB 1.075 41.848 40.800 -0.045 0.000 1.078 3 D HN 0.179 nan 8.370 nan 0.000 0.495 4 L N 2.715 123.644 121.223 -0.489 0.000 2.791 4 L HA 0.220 4.560 4.340 0.000 0.000 0.239 4 L C 0.303 176.946 176.870 -0.378 0.000 1.203 4 L CA 0.045 54.447 54.840 -0.730 0.000 1.002 4 L CB -0.443 40.678 42.059 -1.564 0.000 1.295 4 L HN 0.236 nan 8.230 nan 0.000 0.504 5 S N 0.387 116.032 115.700 -0.092 0.000 2.515 5 S HA 0.375 4.846 4.470 0.000 0.000 0.285 5 S C 1.316 175.954 174.600 0.063 0.000 1.265 5 S CA 0.505 58.778 58.200 0.120 0.000 1.079 5 S CB 0.196 63.456 63.200 0.100 0.000 0.877 5 S HN 0.658 nan 8.310 nan 0.000 0.493 6 G N 2.824 111.685 108.800 0.102 0.000 2.143 6 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 6 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 6 G C -0.145 174.750 174.900 -0.009 0.000 0.991 6 G CA 0.288 45.396 45.100 0.013 0.000 0.689 6 G HN 0.589 nan 8.290 nan 0.000 0.522 7 K N -1.241 119.191 120.400 0.054 0.000 2.350 7 K HA 0.835 5.156 4.320 0.000 0.000 0.241 7 K C -0.703 175.968 176.600 0.119 0.000 0.994 7 K CA -0.916 55.370 56.287 -0.003 0.000 0.839 7 K CB 3.020 35.437 32.500 -0.137 0.000 1.244 7 K HN 0.105 nan 8.250 nan 0.000 0.443 8 V N 1.638 121.572 119.914 0.033 0.000 3.007 8 V HA 0.479 4.599 4.120 0.000 0.000 0.311 8 V C -1.608 174.497 176.094 0.020 0.000 1.120 8 V CA -0.819 61.558 62.300 0.129 0.000 0.980 8 V CB 1.698 33.623 31.823 0.170 0.000 1.033 8 V HN 0.513 nan 8.190 nan 0.000 0.429 9 F N 3.100 123.166 119.950 0.192 0.000 2.410 9 F HA 0.594 5.122 4.527 0.000 0.000 0.349 9 F C 0.147 175.879 175.800 -0.113 0.000 1.117 9 F CA -0.595 57.345 58.000 -0.100 0.000 1.104 9 F CB 1.770 40.660 39.000 -0.184 0.000 1.122 9 F HN 0.211 nan 8.300 nan 0.000 0.483 10 V N 5.669 125.539 119.914 -0.073 0.000 2.378 10 V HA 0.507 4.628 4.120 0.000 0.000 0.288 10 V C -1.221 174.644 176.094 -0.383 0.000 1.016 10 V CA -0.630 61.613 62.300 -0.095 0.000 0.840 10 V CB 0.610 32.430 31.823 -0.005 0.000 0.994 10 V HN 0.511 nan 8.190 nan 0.000 0.431 11 F N 8.434 128.346 119.950 -0.064 0.000 2.334 11 F HA 0.500 5.027 4.527 0.000 0.000 0.365 11 F C -1.569 174.074 175.800 -0.262 0.000 1.124 11 F CA -2.177 55.728 58.000 -0.159 0.000 1.166 11 F CB 1.322 40.271 39.000 -0.085 0.000 1.355 11 F HN 0.443 nan 8.300 nan 0.000 0.532 12 P HA -0.001 nan 4.420 nan 0.000 0.241 12 P C -0.485 176.763 177.300 -0.087 0.000 1.191 12 P CA 0.558 63.517 63.100 -0.235 0.000 0.771 12 P CB 0.292 31.720 31.700 -0.453 0.000 0.929 13 R N -2.005 118.480 120.500 -0.025 0.000 2.752 13 R HA 0.512 4.852 4.340 0.000 0.000 0.271 13 R C -1.037 175.270 176.300 0.012 0.000 1.026 13 R CA -1.001 55.118 56.100 0.033 0.000 0.901 13 R CB 0.896 31.285 30.300 0.149 0.000 1.243 13 R HN -0.254 nan 8.270 nan 0.000 0.463 14 E N 1.244 121.448 120.200 0.007 0.000 2.283 14 E HA 0.361 4.712 4.350 0.000 0.000 0.278 14 E C -1.131 175.492 176.600 0.038 0.000 1.027 14 E CA -0.302 56.098 56.400 -0.000 0.000 0.843 14 E CB 1.084 30.778 29.700 -0.010 0.000 1.062 14 E HN 0.670 nan 8.360 nan 0.000 0.401 15 S N 1.724 117.448 115.700 0.040 0.000 2.636 15 S HA 0.218 4.688 4.470 0.000 0.000 0.268 15 S C -0.567 174.066 174.600 0.056 0.000 1.159 15 S CA -0.756 57.482 58.200 0.064 0.000 0.815 15 S CB 1.507 64.767 63.200 0.100 0.000 1.130 15 S HN 0.332 nan 8.310 nan 0.000 0.471 16 V N 1.158 121.124 119.914 0.086 0.000 3.427 16 V HA 0.241 4.362 4.120 0.000 0.000 0.305 16 V C 1.390 177.618 176.094 0.224 0.000 1.412 16 V CA 1.331 63.708 62.300 0.127 0.000 1.086 16 V CB -0.409 31.494 31.823 0.133 0.000 0.964 16 V HN 1.158 nan 8.190 nan 0.000 0.439 17 T N -3.269 111.397 114.554 0.186 0.000 3.071 17 T HA 0.158 4.509 4.350 0.000 0.000 0.239 17 T C 0.433 175.321 174.700 0.313 0.000 0.997 17 T CA 0.088 62.345 62.100 0.261 0.000 1.134 17 T CB -0.200 68.784 68.868 0.194 0.000 0.928 17 T HN 0.374 nan 8.240 nan 0.000 0.453 18 D N 3.949 124.478 120.400 0.215 0.000 2.382 18 D HA 0.246 4.886 4.640 0.000 0.000 0.259 18 D C 0.154 176.606 176.300 0.253 0.000 1.224 18 D CA 0.417 54.550 54.000 0.222 0.000 0.894 18 D CB 0.168 41.103 40.800 0.226 0.000 1.127 18 D HN 0.735 nan 8.370 nan 0.000 0.487 19 H N -1.536 117.587 119.070 0.088 0.000 3.014 19 H HA 0.504 5.061 4.556 0.000 0.000 0.337 19 H C -1.262 174.111 175.328 0.074 0.000 1.320 19 H CA -1.106 54.976 56.048 0.057 0.000 1.128 19 H CB 0.741 30.369 29.762 -0.223 0.000 1.862 19 H HN 0.097 nan 8.280 nan 0.000 0.536 20 V N 0.561 120.523 119.914 0.080 0.000 2.448 20 V HA 0.490 4.611 4.120 0.000 0.000 0.295 20 V C -0.578 175.497 176.094 -0.032 0.000 1.025 20 V CA -0.906 61.321 62.300 -0.120 0.000 0.859 20 V CB 1.307 32.844 31.823 -0.477 0.000 0.988 20 V HN 0.671 nan 8.190 nan 0.000 0.431 21 N N 5.384 124.067 118.700 -0.028 0.000 2.455 21 N HA 0.541 5.282 4.740 0.000 0.000 0.280 21 N C -1.030 174.477 175.510 -0.005 0.000 1.055 21 N CA -0.400 52.649 53.050 -0.002 0.000 0.961 21 N CB 1.972 40.457 38.487 -0.003 0.000 1.121 21 N HN 0.570 nan 8.380 nan 0.000 0.476 22 L N 3.340 124.551 121.223 -0.020 0.000 2.325 22 L HA 0.520 4.860 4.340 0.000 0.000 0.281 22 L C -0.050 176.806 176.870 -0.023 0.000 1.004 22 L CA -0.668 54.183 54.840 0.018 0.000 0.823 22 L CB 1.045 43.142 42.059 0.064 0.000 1.236 22 L HN 0.365 nan 8.230 nan 0.000 0.415 23 I N 2.429 122.986 120.570 -0.022 0.000 2.315 23 I HA 0.433 4.604 4.170 0.000 0.000 0.291 23 I C 0.591 176.705 176.117 -0.006 0.000 1.006 23 I CA 0.152 61.430 61.300 -0.037 0.000 1.265 23 I CB 1.724 39.688 38.000 -0.061 0.000 1.387 23 I HN 0.529 nan 8.210 nan 0.000 0.475 24 T N 6.475 121.037 114.554 0.014 0.000 2.916 24 T HA 0.532 4.882 4.350 0.000 0.000 0.298 24 T C -2.575 172.156 174.700 0.053 0.000 1.031 24 T CA -1.411 60.723 62.100 0.057 0.000 0.993 24 T CB 1.472 70.393 68.868 0.090 0.000 1.045 24 T HN 0.434 nan 8.240 nan 0.000 0.454 25 P HA 0.312 nan 4.420 nan 0.000 0.225 25 P C -0.794 176.548 177.300 0.070 0.000 1.813 25 P CA -0.458 62.681 63.100 0.065 0.000 1.013 25 P CB -0.255 31.487 31.700 0.071 0.000 1.961 26 L N 2.746 124.009 121.223 0.067 0.000 2.295 26 L HA 0.119 4.459 4.340 0.000 0.000 0.288 26 L C 1.703 178.613 176.870 0.066 0.000 1.079 26 L CA 0.336 55.225 54.840 0.082 0.000 0.830 26 L CB 0.717 42.833 42.059 0.095 0.000 1.200 26 L HN 0.271 nan 8.230 nan 0.000 0.438 27 E N 2.037 122.276 120.200 0.066 0.000 2.201 27 E HA 0.043 4.394 4.350 0.000 0.000 0.193 27 E C 0.404 177.033 176.600 0.049 0.000 0.957 27 E CA 0.031 56.461 56.400 0.049 0.000 0.858 27 E CB 0.364 30.089 29.700 0.042 0.000 0.816 27 E HN 0.319 nan 8.360 nan 0.000 0.475 28 K N 2.439 122.879 120.400 0.067 0.000 2.182 28 K HA 0.298 4.618 4.320 0.000 0.000 0.262 28 K C -2.425 174.240 176.600 0.109 0.000 0.957 28 K CA -2.851 53.476 56.287 0.066 0.000 0.842 28 K CB 1.305 33.846 32.500 0.067 0.000 1.099 28 K HN -0.046 nan 8.250 nan 0.000 0.438 29 P HA 0.039 nan 4.420 nan 0.000 0.271 29 P C -0.694 176.777 177.300 0.286 0.000 1.218 29 P CA -0.146 63.059 63.100 0.175 0.000 0.780 29 P CB 0.642 32.410 31.700 0.113 0.000 0.901 30 L N 2.498 123.915 121.223 0.325 0.000 2.361 30 L HA 0.101 4.441 4.340 0.000 0.000 0.278 30 L C 1.989 179.117 176.870 0.431 0.000 1.113 30 L CA 0.243 55.306 54.840 0.372 0.000 0.849 30 L CB 0.322 42.597 42.059 0.360 0.000 1.155 30 L HN 0.532 nan 8.230 nan 0.000 0.452 31 Q N 2.346 122.355 119.800 0.349 0.000 2.263 31 Q HA 0.135 4.475 4.340 0.000 0.000 0.196 31 Q C -0.096 175.944 176.000 0.066 0.000 0.965 31 Q CA 0.471 56.352 55.803 0.130 0.000 0.851 31 Q CB 0.717 29.531 28.738 0.127 0.000 0.948 31 Q HN 0.645 nan 8.270 nan 0.000 0.516 32 N N -0.093 118.689 118.700 0.136 0.000 2.272 32 N HA 0.404 5.144 4.740 0.000 0.000 0.305 32 N C -1.183 174.481 175.510 0.257 0.000 1.103 32 N CA -0.294 52.792 53.050 0.059 0.000 0.791 32 N CB 1.936 40.412 38.487 -0.019 0.000 1.356 32 N HN 0.140 nan 8.380 nan 0.000 0.486 33 F N -1.863 118.176 119.950 0.148 0.000 2.713 33 F HA 0.694 5.221 4.527 0.000 0.000 0.311 33 F C -1.323 174.563 175.800 0.144 0.000 1.141 33 F CA -0.672 57.434 58.000 0.178 0.000 0.939 33 F CB 1.471 40.586 39.000 0.192 0.000 1.325 33 F HN 0.172 nan 8.300 nan 0.000 0.453 34 T N 2.790 117.534 114.554 0.316 0.000 2.933 34 T HA 0.675 5.025 4.350 0.000 0.000 0.305 34 T C -2.074 172.977 174.700 0.584 0.000 1.092 34 T CA -0.468 61.786 62.100 0.256 0.000 1.008 34 T CB 1.791 70.679 68.868 0.034 0.000 1.102 34 T HN 0.906 nan 8.240 nan 0.000 0.469 35 L N 2.608 124.092 121.223 0.435 0.000 2.491 35 L HA 0.727 5.067 4.340 0.000 0.000 0.267 35 L C -1.510 175.541 176.870 0.302 0.000 0.971 35 L CA -0.345 54.710 54.840 0.358 0.000 0.857 35 L CB 0.752 42.891 42.059 0.133 0.000 1.226 35 L HN 0.836 nan 8.230 nan 0.000 0.408 36 c N 5.337 124.188 118.600 0.418 0.000 2.417 36 c HA 0.936 5.507 4.570 0.000 0.000 0.324 36 c C -0.497 173.792 174.090 0.331 0.000 1.240 36 c CA -0.611 55.876 56.329 0.264 0.000 1.632 36 c CB 0.502 43.322 42.510 0.517 0.000 2.241 36 c HN 0.786 nan 8.230 nan 0.000 0.499 37 F N -0.207 119.747 119.950 0.006 0.000 2.773 37 F HA 0.710 5.237 4.527 0.000 0.000 0.314 37 F C -0.966 174.869 175.800 0.059 0.000 1.160 37 F CA -1.320 56.688 58.000 0.014 0.000 0.920 37 F CB 0.944 39.942 39.000 -0.003 0.000 1.323 37 F HN 0.330 nan 8.300 nan 0.000 0.457 38 R N 1.180 121.887 120.500 0.345 0.000 2.494 38 R HA 0.881 5.221 4.340 0.000 0.000 0.305 38 R C -1.297 175.396 176.300 0.654 0.000 0.959 38 R CA -1.102 55.277 56.100 0.465 0.000 0.864 38 R CB 1.971 32.526 30.300 0.425 0.000 1.159 38 R HN 1.004 nan 8.270 nan 0.000 0.446 39 A N 2.596 125.776 122.820 0.601 0.000 2.449 39 A HA 0.536 4.856 4.320 0.000 0.000 0.302 39 A C -1.970 175.813 177.584 0.331 0.000 1.048 39 A CA -0.498 51.878 52.037 0.566 0.000 0.708 39 A CB 1.501 20.831 19.000 0.550 0.000 1.274 39 A HN 0.644 nan 8.150 nan 0.000 0.410 40 Y N 1.431 121.759 120.300 0.047 0.000 2.317 40 Y HA 0.658 5.208 4.550 0.000 0.000 0.325 40 Y C -0.464 175.359 175.900 -0.128 0.000 1.066 40 Y CA -0.960 56.941 58.100 -0.330 0.000 1.203 40 Y CB 1.619 39.329 38.460 -1.250 0.000 1.127 40 Y HN 0.742 nan 8.280 nan 0.000 0.451 41 S N 3.119 118.811 115.700 -0.013 0.000 2.549 41 S HA 0.439 4.910 4.470 0.000 0.000 0.280 41 S C -0.616 173.907 174.600 -0.129 0.000 1.109 41 S CA -0.590 57.471 58.200 -0.231 0.000 0.905 41 S CB 0.944 63.998 63.200 -0.243 0.000 1.081 41 S HN 0.690 nan 8.310 nan 0.000 0.477 42 D N 2.773 123.047 120.400 -0.210 0.000 2.501 42 D HA 0.198 4.838 4.640 0.000 0.000 0.226 42 D C -0.117 176.309 176.300 0.209 0.000 1.198 42 D CA -0.300 53.638 54.000 -0.105 0.000 0.830 42 D CB -0.090 40.532 40.800 -0.297 0.000 1.014 42 D HN 0.223 nan 8.370 nan 0.000 0.496 43 L N 1.838 123.169 121.223 0.181 0.000 2.319 43 L HA 0.258 4.598 4.340 0.000 0.000 0.280 43 L C 1.370 178.396 176.870 0.260 0.000 1.099 43 L CA 0.045 54.980 54.840 0.158 0.000 0.828 43 L CB 1.306 43.331 42.059 -0.058 0.000 1.150 43 L HN 0.160 nan 8.230 nan 0.000 0.442 44 S N 3.359 119.109 115.700 0.083 0.000 2.535 44 S HA 0.128 4.599 4.470 0.000 0.000 0.214 44 S C 0.708 175.223 174.600 -0.143 0.000 0.980 44 S CA -0.472 57.584 58.200 -0.239 0.000 0.907 44 S CB -0.051 62.968 63.200 -0.301 0.000 0.790 44 S HN 0.669 nan 8.310 nan 0.000 0.510 45 R N 1.050 121.545 120.500 -0.008 0.000 2.541 45 R HA 0.785 5.125 4.340 0.000 0.000 0.263 45 R C 0.044 176.335 176.300 -0.014 0.000 1.112 45 R CA -0.385 55.709 56.100 -0.010 0.000 1.170 45 R CB 0.165 30.483 30.300 0.029 0.000 1.167 45 R HN 0.062 nan 8.270 nan 0.000 0.582 46 A N 0.720 123.487 122.820 -0.088 0.000 2.425 46 A HA 0.426 4.746 4.320 0.000 0.000 0.249 46 A C -0.943 176.524 177.584 -0.195 0.000 1.084 46 A CA -0.327 51.536 52.037 -0.290 0.000 0.781 46 A CB -0.230 18.656 19.000 -0.190 0.000 1.019 46 A HN 0.725 nan 8.150 nan 0.000 0.490 47 Y N -0.617 119.388 120.300 -0.493 0.000 2.638 47 Y HA 0.707 5.257 4.550 0.000 0.000 0.335 47 Y C -0.165 175.470 175.900 -0.441 0.000 1.155 47 Y CA -0.873 57.043 58.100 -0.307 0.000 1.046 47 Y CB 0.781 39.224 38.460 -0.028 0.000 1.303 47 Y HN 0.572 nan 8.280 nan 0.000 0.460 48 S N 1.118 116.887 115.700 0.115 0.000 2.541 48 S HA 0.521 4.991 4.470 0.000 0.000 0.283 48 S C -0.095 174.571 174.600 0.110 0.000 1.196 48 S CA -0.591 57.712 58.200 0.172 0.000 1.062 48 S CB 0.654 63.970 63.200 0.194 0.000 1.009 48 S HN 0.692 nan 8.310 nan 0.000 0.502 49 L N 2.856 124.135 121.223 0.093 0.000 2.445 49 L HA 0.510 4.850 4.340 0.000 0.000 0.207 49 L C -0.055 176.721 176.870 -0.157 0.000 1.053 49 L CA 0.843 55.635 54.840 -0.081 0.000 0.841 49 L CB -0.613 41.556 42.059 0.183 0.000 1.074 49 L HN 0.742 nan 8.230 nan 0.000 0.479 50 F N 0.126 119.983 119.950 -0.154 0.000 2.585 50 F HA 0.456 4.984 4.527 0.000 0.000 0.319 50 F C -0.316 175.476 175.800 -0.013 0.000 1.165 50 F CA -0.557 57.356 58.000 -0.145 0.000 0.949 50 F CB 1.719 40.633 39.000 -0.144 0.000 1.218 50 F HN -0.255 nan 8.300 nan 0.000 0.453 51 S N 6.055 121.584 115.700 -0.286 0.000 2.498 51 S HA 0.532 5.003 4.470 0.000 0.000 0.317 51 S C -1.996 172.458 174.600 -0.242 0.000 1.090 51 S CA -0.317 57.788 58.200 -0.158 0.000 1.089 51 S CB 0.591 63.726 63.200 -0.110 0.000 0.997 51 S HN 0.592 nan 8.310 nan 0.000 0.470 52 Y N 5.096 125.265 120.300 -0.218 0.000 2.346 52 Y HA 0.646 5.196 4.550 0.000 0.000 0.332 52 Y C -1.273 174.608 175.900 -0.032 0.000 0.985 52 Y CA -0.993 57.014 58.100 -0.155 0.000 1.112 52 Y CB 1.169 39.599 38.460 -0.051 0.000 1.170 52 Y HN 0.675 nan 8.280 nan 0.000 0.447 53 N N 2.714 121.514 118.700 0.166 0.000 2.249 53 N HA 0.501 5.241 4.740 0.000 0.000 0.296 53 N C -0.986 174.666 175.510 0.236 0.000 1.051 53 N CA -0.540 52.625 53.050 0.191 0.000 0.815 53 N CB 2.128 40.690 38.487 0.125 0.000 1.487 53 N HN 0.658 nan 8.380 nan 0.000 0.475 54 T N -1.654 113.055 114.554 0.258 0.000 2.952 54 T HA 0.284 4.634 4.350 0.000 0.000 0.286 54 T C -0.077 174.660 174.700 0.062 0.000 1.024 54 T CA -0.980 61.246 62.100 0.210 0.000 1.029 54 T CB 0.832 69.785 68.868 0.142 0.000 1.094 54 T HN 0.376 nan 8.240 nan 0.000 0.515 55 Q N 0.922 120.522 119.800 -0.332 0.000 2.604 55 Q HA 0.120 4.460 4.340 0.000 0.000 0.307 55 Q C 1.043 176.940 176.000 -0.171 0.000 1.208 55 Q CA 0.899 56.405 55.803 -0.494 0.000 1.059 55 Q CB -1.386 26.990 28.738 -0.604 0.000 1.127 55 Q HN 1.703 nan 8.270 nan 0.000 0.425 56 G N 3.120 111.870 108.800 -0.084 0.000 2.160 56 G HA2 -0.308 3.652 3.960 0.000 0.000 0.251 56 G HA3 -0.308 3.652 3.960 0.000 0.000 0.251 56 G C -0.087 174.827 174.900 0.024 0.000 1.008 56 G CA 0.226 45.314 45.100 -0.020 0.000 0.724 56 G HN 0.601 nan 8.290 nan 0.000 0.514 57 R N 0.292 120.825 120.500 0.054 0.000 2.513 57 R HA 0.276 4.616 4.340 0.000 0.000 0.283 57 R C -1.115 175.252 176.300 0.113 0.000 1.535 57 R CA -0.760 55.397 56.100 0.096 0.000 1.315 57 R CB 0.771 31.145 30.300 0.124 0.000 1.163 57 R HN 0.274 nan 8.270 nan 0.000 0.573 58 D N 1.377 121.823 120.400 0.077 0.000 2.302 58 D HA 0.075 4.715 4.640 0.000 0.000 0.248 58 D C 0.014 176.336 176.300 0.037 0.000 1.094 58 D CA 0.360 54.388 54.000 0.047 0.000 0.897 58 D CB 0.680 41.486 40.800 0.009 0.000 1.200 58 D HN 0.346 nan 8.370 nan 0.000 0.429 59 N N 2.079 120.778 118.700 -0.002 0.000 2.740 59 N HA -0.215 4.525 4.740 0.000 0.000 0.248 59 N C 0.500 176.053 175.510 0.072 0.000 1.062 59 N CA 0.894 53.913 53.050 -0.053 0.000 0.704 59 N CB -1.197 37.165 38.487 -0.208 0.000 0.968 59 N HN 0.600 nan 8.380 nan 0.000 0.547 60 E N 0.115 120.391 120.200 0.126 0.000 2.106 60 E HA 0.027 4.377 4.350 0.000 0.000 0.192 60 E C 0.311 176.936 176.600 0.041 0.000 0.984 60 E CA 0.965 57.466 56.400 0.168 0.000 0.806 60 E CB 0.170 30.041 29.700 0.286 0.000 0.750 60 E HN 0.391 nan 8.360 nan 0.000 0.458 61 L N 0.510 121.735 121.223 0.005 0.000 2.620 61 L HA 0.434 4.774 4.340 0.000 0.000 0.261 61 L C -2.181 174.760 176.870 0.120 0.000 0.978 61 L CA -0.805 53.975 54.840 -0.099 0.000 0.897 61 L CB 1.354 43.048 42.059 -0.607 0.000 1.207 61 L HN 0.042 nan 8.230 nan 0.000 0.425 62 L N 5.654 126.989 121.223 0.185 0.000 2.409 62 L HA 0.780 5.121 4.340 0.000 0.000 0.272 62 L C -1.330 175.784 176.870 0.406 0.000 0.980 62 L CA -0.382 54.599 54.840 0.236 0.000 0.826 62 L CB 2.224 44.258 42.059 -0.041 0.000 1.268 62 L HN 0.300 nan 8.230 nan 0.000 0.407 63 V N 5.660 125.843 119.914 0.448 0.000 2.333 63 V HA 0.380 4.501 4.120 0.000 0.000 0.274 63 V C -1.010 175.393 176.094 0.515 0.000 1.028 63 V CA -0.464 62.157 62.300 0.535 0.000 0.851 63 V CB 0.785 32.950 31.823 0.571 0.000 1.000 63 V HN 0.677 nan 8.190 nan 0.000 0.456 64 Y N 4.165 124.675 120.300 0.350 0.000 2.391 64 Y HA 0.487 5.037 4.550 0.000 0.000 0.341 64 Y C 0.026 175.961 175.900 0.057 0.000 0.965 64 Y CA -0.962 57.254 58.100 0.193 0.000 1.067 64 Y CB 1.775 40.394 38.460 0.264 0.000 1.199 64 Y HN 0.512 nan 8.280 nan 0.000 0.450 65 K N 4.856 124.941 120.400 -0.525 0.000 2.240 65 K HA 0.187 4.508 4.320 0.000 0.000 0.271 65 K C 0.262 176.390 176.600 -0.787 0.000 1.018 65 K CA -0.361 55.490 56.287 -0.726 0.000 0.874 65 K CB 1.052 32.949 32.500 -1.004 0.000 1.098 65 K HN 0.806 nan 8.250 nan 0.000 0.458 66 E N 3.620 123.545 120.200 -0.457 0.000 2.028 66 E HA -0.094 4.256 4.350 0.000 0.000 0.190 66 E C 0.611 177.025 176.600 -0.309 0.000 0.984 66 E CA 1.257 57.498 56.400 -0.264 0.000 0.800 66 E CB 0.195 29.825 29.700 -0.116 0.000 0.758 66 E HN 0.683 nan 8.360 nan 0.000 0.448 67 R N -1.581 118.701 120.500 -0.363 0.000 2.907 67 R HA 0.386 4.726 4.340 0.000 0.000 0.266 67 R C -0.709 175.367 176.300 -0.373 0.000 1.031 67 R CA -0.734 55.170 56.100 -0.327 0.000 0.904 67 R CB 0.614 30.777 30.300 -0.228 0.000 1.358 67 R HN -0.193 nan 8.270 nan 0.000 0.438 68 V N 1.381 121.101 119.914 -0.324 0.000 2.540 68 V HA 0.274 4.395 4.120 0.000 0.000 0.297 68 V C 1.463 177.446 176.094 -0.185 0.000 1.024 68 V CA 1.846 64.000 62.300 -0.244 0.000 1.105 68 V CB 0.207 31.899 31.823 -0.219 0.000 0.938 68 V HN 1.098 nan 8.190 nan 0.000 0.482 69 G N 4.192 112.899 108.800 -0.155 0.000 2.268 69 G HA2 -0.227 3.733 3.960 0.000 0.000 0.240 69 G HA3 -0.227 3.733 3.960 0.000 0.000 0.240 69 G C 0.133 174.952 174.900 -0.136 0.000 1.010 69 G CA 0.211 45.267 45.100 -0.074 0.000 0.618 69 G HN 0.645 nan 8.290 nan 0.000 0.516 70 E N 0.140 120.145 120.200 -0.325 0.000 2.133 70 E HA 0.598 4.948 4.350 0.000 0.000 0.274 70 E C -1.218 175.029 176.600 -0.587 0.000 0.930 70 E CA -0.658 55.547 56.400 -0.325 0.000 0.770 70 E CB 0.789 30.349 29.700 -0.233 0.000 1.104 70 E HN 0.329 nan 8.360 nan 0.000 0.403 71 Y N 0.841 120.949 120.300 -0.321 0.000 2.364 71 Y HA 0.342 4.892 4.550 0.000 0.000 0.340 71 Y C 0.012 175.696 175.900 -0.360 0.000 0.975 71 Y CA -0.597 57.255 58.100 -0.413 0.000 1.089 71 Y CB 2.164 40.130 38.460 -0.825 0.000 1.192 71 Y HN 0.304 nan 8.280 nan 0.000 0.454 72 S N 3.481 119.269 115.700 0.147 0.000 2.513 72 S HA 0.643 5.113 4.470 0.000 0.000 0.299 72 S C -1.665 173.295 174.600 0.599 0.000 1.087 72 S CA -0.637 57.742 58.200 0.297 0.000 1.012 72 S CB 1.629 64.972 63.200 0.238 0.000 1.044 72 S HN 0.493 nan 8.310 nan 0.000 0.485 73 L N 3.284 124.807 121.223 0.501 0.000 2.356 73 L HA 0.611 4.951 4.340 0.000 0.000 0.277 73 L C -2.027 174.958 176.870 0.192 0.000 0.996 73 L CA -0.378 54.712 54.840 0.418 0.000 0.822 73 L CB 0.854 43.077 42.059 0.274 0.000 1.256 73 L HN 0.623 nan 8.230 nan 0.000 0.413 74 Y N 5.855 126.214 120.300 0.100 0.000 2.331 74 Y HA 0.601 5.152 4.550 0.000 0.000 0.338 74 Y C -0.259 175.602 175.900 -0.064 0.000 0.976 74 Y CA -0.770 57.340 58.100 0.016 0.000 1.137 74 Y CB 1.470 39.936 38.460 0.010 0.000 1.172 74 Y HN 0.288 nan 8.280 nan 0.000 0.478 75 I N 2.872 123.433 120.570 -0.016 0.000 2.411 75 I HA 0.296 4.466 4.170 0.000 0.000 0.284 75 I C 0.716 176.753 176.117 -0.133 0.000 1.012 75 I CA -0.914 60.253 61.300 -0.223 0.000 1.119 75 I CB 1.004 38.552 38.000 -0.754 0.000 1.261 75 I HN 0.851 nan 8.210 nan 0.000 0.448 76 G N 6.577 115.380 108.800 0.006 0.000 2.386 76 G HA2 -0.334 3.626 3.960 0.000 0.000 0.295 76 G HA3 -0.334 3.626 3.960 0.000 0.000 0.295 76 G C 0.974 175.921 174.900 0.078 0.000 0.979 76 G CA 0.989 46.091 45.100 0.004 0.000 1.193 76 G HN 0.866 nan 8.290 nan 0.000 0.508 77 R N -2.795 117.804 120.500 0.165 0.000 3.746 77 R HA -0.202 4.139 4.340 0.000 0.000 0.465 77 R C 0.542 176.928 176.300 0.143 0.000 0.725 77 R CA 1.918 58.122 56.100 0.172 0.000 1.545 77 R CB -1.472 28.874 30.300 0.077 0.000 2.197 77 R HN 0.723 nan 8.270 nan 0.000 0.438 78 H N 1.519 120.574 119.070 -0.026 0.000 2.527 78 H HA 0.350 4.907 4.556 0.001 0.000 0.321 78 H C 0.266 175.478 175.328 -0.195 0.000 1.087 78 H CA -0.085 55.900 56.048 -0.105 0.000 1.337 78 H CB 0.943 30.624 29.762 -0.135 0.000 1.440 78 H HN 0.198 nan 8.280 nan 0.000 0.490 79 K N 1.187 121.431 120.400 -0.260 0.000 2.185 79 K HA 0.768 5.088 4.320 0.000 0.000 0.240 79 K C -1.279 175.189 176.600 -0.220 0.000 0.983 79 K CA -1.019 54.962 56.287 -0.509 0.000 0.873 79 K CB 1.920 33.761 32.500 -1.097 0.000 1.118 79 K HN 0.304 nan 8.250 nan 0.000 0.441 80 V N 1.336 121.156 119.914 -0.156 0.000 2.711 80 V HA 0.317 4.437 4.120 0.000 0.000 0.304 80 V C -1.419 174.697 176.094 0.036 0.000 1.097 80 V CA -0.437 61.857 62.300 -0.010 0.000 0.906 80 V CB 2.491 34.356 31.823 0.070 0.000 1.015 80 V HN 1.008 nan 8.190 nan 0.000 0.427 81 T N 3.614 118.168 114.554 0.001 0.000 2.824 81 T HA 0.638 4.989 4.350 0.000 0.000 0.282 81 T C -0.503 174.169 174.700 -0.048 0.000 0.993 81 T CA -0.510 61.572 62.100 -0.031 0.000 0.967 81 T CB 1.645 70.477 68.868 -0.059 0.000 0.960 81 T HN 0.550 nan 8.240 nan 0.000 0.441 82 S N 2.186 117.811 115.700 -0.126 0.000 2.526 82 S HA 0.537 5.007 4.470 0.000 0.000 0.293 82 S C -0.495 174.018 174.600 -0.145 0.000 1.092 82 S CA -1.033 57.088 58.200 -0.131 0.000 0.980 82 S CB 1.565 64.691 63.200 -0.123 0.000 1.048 82 S HN 0.523 nan 8.310 nan 0.000 0.483 83 K N 1.025 121.369 120.400 -0.093 0.000 2.123 83 K HA 0.823 5.143 4.320 0.000 0.000 0.248 83 K C -1.093 175.480 176.600 -0.046 0.000 0.969 83 K CA -0.775 55.473 56.287 -0.064 0.000 0.882 83 K CB 1.890 34.354 32.500 -0.060 0.000 1.080 83 K HN 0.303 nan 8.250 nan 0.000 0.441 84 V N 2.347 122.256 119.914 -0.009 0.000 3.178 84 V HA 0.393 4.513 4.120 0.000 0.000 0.302 84 V C -1.604 174.499 176.094 0.015 0.000 1.262 84 V CA -0.901 61.399 62.300 -0.001 0.000 1.030 84 V CB 2.077 33.908 31.823 0.015 0.000 1.074 84 V HN 0.626 nan 8.190 nan 0.000 0.438 85 I N 4.841 125.416 120.570 0.009 0.000 2.337 85 I HA 0.482 4.652 4.170 0.000 0.000 0.291 85 I C 0.051 176.196 176.117 0.046 0.000 1.046 85 I CA 0.239 61.551 61.300 0.021 0.000 1.324 85 I CB 0.814 38.820 38.000 0.010 0.000 1.409 85 I HN 0.785 nan 8.210 nan 0.000 0.494 86 E N 5.694 125.936 120.200 0.070 0.000 2.408 86 E HA 0.527 4.877 4.350 0.000 0.000 0.275 86 E C -1.503 175.169 176.600 0.121 0.000 0.935 86 E CA -1.266 55.196 56.400 0.103 0.000 0.775 86 E CB 1.716 31.506 29.700 0.151 0.000 1.277 86 E HN 0.285 nan 8.360 nan 0.000 0.455 87 K N 1.068 121.545 120.400 0.130 0.000 2.174 87 K HA 0.373 4.693 4.320 0.000 0.000 0.275 87 K C -1.331 175.396 176.600 0.211 0.000 1.015 87 K CA -0.586 55.783 56.287 0.137 0.000 0.933 87 K CB 0.826 33.379 32.500 0.088 0.000 1.025 87 K HN 0.403 nan 8.250 nan 0.000 0.463 88 F N 5.006 124.990 119.950 0.057 0.000 2.499 88 F HA 0.391 4.918 4.527 0.000 0.000 0.333 88 F C -2.168 173.666 175.800 0.057 0.000 1.138 88 F CA -2.285 55.752 58.000 0.062 0.000 0.945 88 F CB 0.908 39.934 39.000 0.044 0.000 1.181 88 F HN 0.400 nan 8.300 nan 0.000 0.435 89 P HA 0.799 nan 4.420 nan 0.000 0.290 89 P C -1.881 175.403 177.300 -0.027 0.000 1.275 89 P CA -0.526 62.286 63.100 -0.480 0.000 0.841 89 P CB 1.996 33.313 31.700 -0.638 0.000 1.042 90 A N 2.797 125.697 122.820 0.133 0.000 2.604 90 A HA 0.645 4.965 4.320 0.000 0.000 0.295 90 A C -3.081 174.501 177.584 -0.004 0.000 1.067 90 A CA -1.253 50.825 52.037 0.067 0.000 0.683 90 A CB 0.841 19.880 19.000 0.063 0.000 1.281 90 A HN 0.329 nan 8.150 nan 0.000 0.407 91 P HA 0.415 nan 4.420 nan 0.000 0.271 91 P C -0.889 176.436 177.300 0.043 0.000 1.216 91 P CA -0.073 62.805 63.100 -0.370 0.000 0.776 91 P CB 1.188 32.676 31.700 -0.353 0.000 0.881 92 V N 3.409 123.420 119.914 0.162 0.000 2.789 92 V HA 0.351 4.471 4.120 0.000 0.000 0.311 92 V C -1.255 174.995 176.094 0.260 0.000 1.073 92 V CA -0.614 61.814 62.300 0.214 0.000 0.921 92 V CB 1.816 33.767 31.823 0.215 0.000 1.009 92 V HN 0.582 nan 8.190 nan 0.000 0.426 93 H N 6.591 125.745 119.070 0.140 0.000 2.511 93 H HA 0.562 5.119 4.556 0.000 0.000 0.328 93 H C -1.302 173.973 175.328 -0.088 0.000 1.044 93 H CA -0.446 55.659 56.048 0.096 0.000 1.212 93 H CB 1.483 31.411 29.762 0.277 0.000 1.428 93 H HN 0.587 nan 8.280 nan 0.000 0.483 94 I N 4.940 125.038 120.570 -0.787 0.000 2.433 94 I HA 0.225 4.395 4.170 0.000 0.000 0.292 94 I C -0.452 175.178 176.117 -0.812 0.000 1.001 94 I CA -0.540 60.308 61.300 -0.754 0.000 1.119 94 I CB 1.685 39.173 38.000 -0.853 0.000 1.289 94 I HN 0.482 nan 8.210 nan 0.000 0.438 95 c N 5.386 123.760 118.600 -0.376 0.000 2.482 95 c HA 0.736 5.306 4.570 0.000 0.000 0.317 95 c C -0.480 173.556 174.090 -0.089 0.000 1.197 95 c CA -0.657 55.566 56.329 -0.176 0.000 1.432 95 c CB 1.772 44.237 42.510 -0.074 0.000 2.062 95 c HN 0.571 nan 8.230 nan 0.000 0.471 96 V N 4.330 124.172 119.914 -0.120 0.000 2.733 96 V HA 0.853 4.973 4.120 0.000 0.000 0.306 96 V C -0.431 175.565 176.094 -0.163 0.000 1.084 96 V CA 0.127 62.254 62.300 -0.287 0.000 0.905 96 V CB 2.238 33.741 31.823 -0.533 0.000 1.010 96 V HN 1.052 nan 8.190 nan 0.000 0.424 97 S N 5.565 121.116 115.700 -0.249 0.000 2.568 97 S HA 0.855 5.325 4.470 0.000 0.000 0.293 97 S C -1.482 172.876 174.600 -0.404 0.000 1.089 97 S CA -0.638 57.342 58.200 -0.366 0.000 0.945 97 S CB 1.981 65.046 63.200 -0.224 0.000 1.077 97 S HN 1.140 nan 8.310 nan 0.000 0.485 98 W N 1.371 122.105 121.300 -0.943 0.000 3.127 98 W HA 0.645 5.306 4.660 0.001 0.000 0.330 98 W C -1.560 174.685 176.519 -0.457 0.000 1.187 98 W CA -0.383 56.584 57.345 -0.630 0.000 1.198 98 W CB 1.573 30.731 29.460 -0.503 0.000 1.408 98 W HN 0.912 nan 8.180 nan 0.000 0.529 99 E N 2.981 122.547 120.200 -1.057 0.000 2.246 99 E HA 0.240 4.590 4.350 0.000 0.000 0.266 99 E C 0.065 175.779 176.600 -1.477 0.000 0.880 99 E CA -0.156 55.673 56.400 -0.951 0.000 0.762 99 E CB 2.443 31.817 29.700 -0.544 0.000 1.180 99 E HN 0.382 nan 8.360 nan 0.000 0.416 100 S N 2.285 117.222 115.700 -1.272 0.000 2.383 100 S HA -0.159 4.312 4.470 0.000 0.000 0.227 100 S C 1.749 176.017 174.600 -0.553 0.000 1.026 100 S CA 2.114 59.694 58.200 -1.034 0.000 0.981 100 S CB -0.077 62.679 63.200 -0.740 0.000 0.818 100 S HN 0.622 nan 8.310 nan 0.000 0.472 101 S N 1.308 116.756 115.700 -0.420 0.000 2.370 101 S HA -0.107 4.363 4.470 0.000 0.000 0.226 101 S C 2.051 176.528 174.600 -0.205 0.000 1.033 101 S CA 1.632 59.682 58.200 -0.250 0.000 1.011 101 S CB -0.802 62.284 63.200 -0.190 0.000 0.852 101 S HN 0.732 nan 8.310 nan 0.000 0.457 102 S N -0.134 115.415 115.700 -0.252 0.000 2.497 102 S HA 0.511 4.982 4.470 0.000 0.000 0.221 102 S C 1.719 176.219 174.600 -0.167 0.000 1.037 102 S CA 0.522 58.614 58.200 -0.181 0.000 0.920 102 S CB -0.250 62.850 63.200 -0.167 0.000 0.800 102 S HN 1.467 nan 8.310 nan 0.000 0.505 103 G N 1.437 110.067 108.800 -0.283 0.000 2.179 103 G HA2 -0.191 3.769 3.960 0.000 0.000 0.260 103 G HA3 -0.191 3.769 3.960 0.000 0.000 0.260 103 G C 0.008 174.882 174.900 -0.044 0.000 0.977 103 G CA 0.113 45.139 45.100 -0.123 0.000 0.641 103 G HN 0.481 nan 8.290 nan 0.000 0.533 104 I N 1.503 121.962 120.570 -0.185 0.000 2.556 104 I HA 0.496 4.666 4.170 0.000 0.000 0.284 104 I C 0.867 176.976 176.117 -0.012 0.000 1.114 104 I CA 0.057 61.313 61.300 -0.072 0.000 1.418 104 I CB 0.811 38.755 38.000 -0.093 0.000 1.394 104 I HN 0.459 nan 8.210 nan 0.000 0.552 105 A N 7.119 130.013 122.820 0.122 0.000 2.291 105 A HA 0.556 4.876 4.320 0.000 0.000 0.311 105 A C -0.162 177.447 177.584 0.042 0.000 1.224 105 A CA -0.656 51.462 52.037 0.134 0.000 0.821 105 A CB 0.635 19.766 19.000 0.219 0.000 1.172 105 A HN 0.735 nan 8.150 nan 0.000 0.494 106 E N 1.612 121.794 120.200 -0.030 0.000 2.151 106 E HA 0.480 4.830 4.350 0.000 0.000 0.275 106 E C -1.669 174.916 176.600 -0.025 0.000 0.936 106 E CA -0.157 56.251 56.400 0.012 0.000 0.777 106 E CB 1.667 31.442 29.700 0.125 0.000 1.108 106 E HN 0.565 nan 8.360 nan 0.000 0.401 107 F N 1.986 121.910 119.950 -0.043 0.000 2.458 107 F HA 0.383 4.910 4.527 0.001 0.000 0.336 107 F C -0.804 174.891 175.800 -0.175 0.000 1.114 107 F CA -0.531 57.436 58.000 -0.055 0.000 0.987 107 F CB 1.052 39.989 39.000 -0.106 0.000 1.130 107 F HN 0.398 nan 8.300 nan 0.000 0.458 108 W N 6.058 127.367 121.300 0.014 0.000 2.463 108 W HA 0.601 5.261 4.660 0.000 0.000 0.316 108 W C -1.375 175.036 176.519 -0.179 0.000 1.004 108 W CA -0.584 56.708 57.345 -0.089 0.000 1.309 108 W CB 1.139 30.537 29.460 -0.102 0.000 1.288 108 W HN 0.119 nan 8.180 nan 0.000 0.423 109 I N 5.095 125.632 120.570 -0.055 0.000 2.330 109 I HA 0.248 4.418 4.170 0.000 0.000 0.289 109 I C 0.202 176.227 176.117 -0.154 0.000 1.001 109 I CA -0.367 60.830 61.300 -0.172 0.000 1.193 109 I CB 0.860 38.678 38.000 -0.304 0.000 1.345 109 I HN 0.422 nan 8.210 nan 0.000 0.461 110 N N 5.330 123.910 118.700 -0.199 0.000 2.725 110 N HA -0.199 4.541 4.740 0.000 0.000 0.249 110 N C 0.976 175.846 175.510 -1.067 0.000 1.103 110 N CA 1.228 53.982 53.050 -0.492 0.000 0.707 110 N CB -1.240 37.152 38.487 -0.158 0.000 1.043 110 N HN 1.121 nan 8.380 nan 0.000 0.553 111 G N -2.247 106.119 108.800 -0.724 0.000 2.148 111 G HA2 -0.315 3.646 3.960 0.000 0.000 0.254 111 G HA3 -0.315 3.646 3.960 0.000 0.000 0.254 111 G C 0.079 175.036 174.900 0.094 0.000 0.981 111 G CA 0.768 45.654 45.100 -0.355 0.000 0.670 111 G HN 0.526 nan 8.290 nan 0.000 0.528 112 T N 3.088 117.654 114.554 0.020 0.000 2.771 112 T HA 0.587 4.937 4.350 0.000 0.000 0.281 112 T C -2.413 172.146 174.700 -0.235 0.000 0.982 112 T CA -0.992 61.078 62.100 -0.050 0.000 0.978 112 T CB 2.756 71.566 68.868 -0.097 0.000 0.930 112 T HN 0.159 nan 8.240 nan 0.000 0.447 113 P HA 0.326 nan 4.420 nan 0.000 0.286 113 P C -0.469 176.502 177.300 -0.549 0.000 1.269 113 P CA -0.497 61.936 63.100 -1.112 0.000 0.787 113 P CB 0.837 31.579 31.700 -1.597 0.000 0.920 114 L N 2.627 123.589 121.223 -0.435 0.000 2.431 114 L HA 0.372 4.713 4.340 0.000 0.000 0.260 114 L C 0.623 177.375 176.870 -0.197 0.000 1.098 114 L CA -1.430 53.271 54.840 -0.232 0.000 0.800 114 L CB 0.733 42.706 42.059 -0.143 0.000 1.210 114 L HN 0.102 nan 8.230 nan 0.000 0.465 115 V N 1.301 121.143 119.914 -0.121 0.000 2.529 115 V HA -0.013 4.107 4.120 0.000 0.000 0.292 115 V C 0.493 176.565 176.094 -0.038 0.000 1.028 115 V CA -0.191 62.058 62.300 -0.084 0.000 1.074 115 V CB 0.092 31.879 31.823 -0.061 0.000 0.958 115 V HN 0.605 nan 8.190 nan 0.000 0.481 116 K N 5.025 125.399 120.400 -0.043 0.000 2.368 116 K HA 0.288 4.609 4.320 0.000 0.000 0.282 116 K C -0.118 176.494 176.600 0.020 0.000 1.035 116 K CA -0.238 56.046 56.287 -0.005 0.000 0.973 116 K CB 0.469 32.953 32.500 -0.027 0.000 0.957 116 K HN 0.489 nan 8.250 nan 0.000 0.474 117 K N 0.926 121.363 120.400 0.062 0.000 2.350 117 K HA 0.575 4.895 4.320 0.000 0.000 0.241 117 K C -0.181 176.473 176.600 0.090 0.000 0.994 117 K CA -0.969 55.360 56.287 0.070 0.000 0.839 117 K CB 2.178 34.732 32.500 0.090 0.000 1.244 117 K HN 0.762 nan 8.250 nan 0.000 0.443 118 G N 0.802 109.654 108.800 0.086 0.000 2.620 118 G HA2 0.756 4.716 3.960 0.000 0.000 0.301 118 G HA3 0.756 4.716 3.960 0.000 0.000 0.301 118 G C -1.138 173.836 174.900 0.124 0.000 1.347 118 G CA -0.755 44.414 45.100 0.115 0.000 0.971 118 G HN 0.521 nan 8.290 nan 0.000 0.488 119 L N -1.530 119.814 121.223 0.202 0.000 2.582 119 L HA 0.729 5.069 4.340 0.000 0.000 0.257 119 L C 0.161 177.188 176.870 0.261 0.000 0.974 119 L CA -1.418 53.513 54.840 0.152 0.000 0.851 119 L CB 1.790 43.895 42.059 0.077 0.000 1.424 119 L HN 0.647 nan 8.230 nan 0.000 0.412 120 R N 0.830 121.369 120.500 0.065 0.000 3.225 120 R HA -0.205 4.135 4.340 0.000 0.000 0.245 120 R C -0.122 176.379 176.300 0.337 0.000 0.928 120 R CA 1.000 57.136 56.100 0.062 0.000 0.632 120 R CB -1.126 29.057 30.300 -0.195 0.000 1.038 120 R HN 0.857 nan 8.270 nan 0.000 0.461 121 Q N 0.231 120.135 119.800 0.173 0.000 2.289 121 Q HA 0.200 4.541 4.340 0.000 0.000 0.273 121 Q C 1.235 177.275 176.000 0.067 0.000 1.029 121 Q CA 1.249 57.099 55.803 0.078 0.000 0.896 121 Q CB 0.588 29.333 28.738 0.012 0.000 1.182 121 Q HN 0.513 nan 8.270 nan 0.000 0.385 122 G N 2.955 111.751 108.800 -0.007 0.000 2.176 122 G HA2 -0.335 3.626 3.960 0.000 0.000 0.253 122 G HA3 -0.335 3.626 3.960 0.000 0.000 0.253 122 G C -0.546 174.355 174.900 0.002 0.000 0.979 122 G CA 0.199 45.279 45.100 -0.033 0.000 0.641 122 G HN 0.684 nan 8.290 nan 0.000 0.530 123 Y N 0.230 120.522 120.300 -0.015 0.000 2.307 123 Y HA 0.657 5.208 4.550 0.000 0.000 0.324 123 Y C -0.269 175.621 175.900 -0.016 0.000 1.238 123 Y CA -1.338 56.827 58.100 0.108 0.000 1.280 123 Y CB 0.571 39.152 38.460 0.202 0.000 1.248 123 Y HN 0.024 nan 8.280 nan 0.000 0.508 124 F N 4.427 124.181 119.950 -0.326 0.000 2.477 124 F HA 0.369 4.896 4.527 -0.000 0.000 0.335 124 F C -0.402 175.066 175.800 -0.554 0.000 1.130 124 F CA -1.135 56.736 58.000 -0.215 0.000 0.948 124 F CB 1.489 40.416 39.000 -0.122 0.000 1.154 124 F HN 0.304 nan 8.300 nan 0.000 0.439 125 V N 4.614 124.532 119.914 0.006 0.000 2.439 125 V HA 0.244 4.364 4.120 0.000 0.000 0.271 125 V C 0.440 176.616 176.094 0.137 0.000 1.040 125 V CA -0.343 61.961 62.300 0.006 0.000 1.002 125 V CB 0.311 32.138 31.823 0.007 0.000 1.000 125 V HN 0.662 nan 8.190 nan 0.000 0.477 126 E N 4.510 124.789 120.200 0.131 0.000 2.436 126 E HA 0.249 4.599 4.350 0.000 0.000 0.262 126 E C 0.518 177.267 176.600 0.248 0.000 1.063 126 E CA 0.687 57.186 56.400 0.166 0.000 0.944 126 E CB 1.323 31.091 29.700 0.114 0.000 0.950 126 E HN 0.993 nan 8.360 nan 0.000 0.444 127 A N 2.285 125.196 122.820 0.151 0.000 2.249 127 A HA 0.195 4.515 4.320 0.000 0.000 0.281 127 A C -0.190 177.427 177.584 0.056 0.000 1.127 127 A CA -0.296 51.810 52.037 0.115 0.000 0.833 127 A CB 0.189 19.240 19.000 0.085 0.000 1.140 127 A HN 0.673 nan 8.150 nan 0.000 0.502 128 Q N -1.738 118.081 119.800 0.032 0.000 2.454 128 Q HA -0.117 4.223 4.340 0.000 0.000 0.341 128 Q C -2.506 173.538 176.000 0.073 0.000 1.437 128 Q CA 1.057 56.886 55.803 0.043 0.000 0.935 128 Q CB -1.917 26.850 28.738 0.048 0.000 1.164 128 Q HN 0.603 nan 8.270 nan 0.000 0.373 129 P HA 0.325 nan 4.420 nan 0.000 0.283 129 P C -0.655 176.477 177.300 -0.280 0.000 1.271 129 P CA -0.595 62.340 63.100 -0.274 0.000 0.841 129 P CB 1.124 32.190 31.700 -1.058 0.000 1.122 130 K N 1.895 122.073 120.400 -0.369 0.000 2.334 130 K HA 0.415 4.735 4.320 0.000 0.000 0.265 130 K C -0.634 175.767 176.600 -0.332 0.000 1.039 130 K CA -0.564 55.447 56.287 -0.459 0.000 0.920 130 K CB 0.235 32.272 32.500 -0.771 0.000 1.160 130 K HN 0.432 nan 8.250 nan 0.000 0.451 131 I N 3.655 124.043 120.570 -0.304 0.000 2.307 131 I HA 0.152 4.322 4.170 0.000 0.000 0.289 131 I C 0.127 176.091 176.117 -0.255 0.000 1.021 131 I CA -0.821 60.278 61.300 -0.334 0.000 1.224 131 I CB 1.384 39.185 38.000 -0.332 0.000 1.376 131 I HN 0.136 nan 8.210 nan 0.000 0.470 132 V N 6.417 126.169 119.914 -0.270 0.000 2.680 132 V HA 0.728 4.848 4.120 0.000 0.000 0.309 132 V C -1.056 174.876 176.094 -0.270 0.000 1.052 132 V CA -0.641 61.550 62.300 -0.181 0.000 0.908 132 V CB 1.942 33.727 31.823 -0.064 0.000 1.001 132 V HN 0.520 nan 8.190 nan 0.000 0.431 133 L N 4.962 126.064 121.223 -0.200 0.000 2.346 133 L HA 0.956 5.296 4.340 0.000 0.000 0.274 133 L C 1.066 177.658 176.870 -0.463 0.000 1.007 133 L CA 0.942 55.618 54.840 -0.273 0.000 0.818 133 L CB 1.898 43.899 42.059 -0.096 0.000 1.284 133 L HN 1.200 nan 8.230 nan 0.000 0.424 134 G N 0.799 109.127 108.800 -0.788 0.000 2.258 134 G HA2 -0.164 3.797 3.960 0.000 0.000 0.233 134 G HA3 -0.164 3.797 3.960 0.000 0.000 0.233 134 G C 0.153 174.750 174.900 -0.504 0.000 1.006 134 G CA -0.316 44.160 45.100 -1.040 0.000 0.620 134 G HN 0.434 nan 8.290 nan 0.000 0.511 135 Q N -0.063 119.438 119.800 -0.497 0.000 2.421 135 Q HA 0.577 4.918 4.340 0.000 0.000 0.280 135 Q C -1.185 174.593 176.000 -0.369 0.000 1.085 135 Q CA -0.757 54.700 55.803 -0.578 0.000 0.807 135 Q CB 1.936 29.838 28.738 -1.393 0.000 1.405 135 Q HN 0.302 nan 8.270 nan 0.000 0.419 136 E N 1.778 121.881 120.200 -0.163 0.000 2.174 136 E HA 0.214 4.564 4.350 0.000 0.000 0.282 136 E C -1.000 175.701 176.600 0.168 0.000 0.992 136 E CA -0.282 56.124 56.400 0.010 0.000 0.803 136 E CB 0.944 30.693 29.700 0.082 0.000 1.090 136 E HN 0.430 nan 8.360 nan 0.000 0.396 137 Q N 2.649 122.537 119.800 0.147 0.000 2.243 137 Q HA 0.249 4.589 4.340 0.000 0.000 0.252 137 Q C -0.422 175.611 176.000 0.055 0.000 0.909 137 Q CA -0.388 55.527 55.803 0.186 0.000 0.922 137 Q CB 1.220 30.023 28.738 0.108 0.000 1.215 137 Q HN 0.316 nan 8.270 nan 0.000 0.427 138 D N 0.618 121.026 120.400 0.014 0.000 2.479 138 D HA 0.110 4.750 4.640 0.000 0.000 0.218 138 D C -0.272 176.011 176.300 -0.030 0.000 1.177 138 D CA 0.314 54.303 54.000 -0.018 0.000 0.830 138 D CB 0.699 41.488 40.800 -0.019 0.000 1.014 138 D HN 0.518 nan 8.370 nan 0.000 0.503 139 S N -1.150 114.529 115.700 -0.035 0.000 2.757 139 S HA 0.257 4.727 4.470 0.000 0.000 0.285 139 S C -1.160 173.464 174.600 0.040 0.000 1.196 139 S CA -0.849 57.346 58.200 -0.009 0.000 0.856 139 S CB 1.123 64.290 63.200 -0.055 0.000 1.212 139 S HN -0.055 nan 8.310 nan 0.000 0.516 140 Y N 1.844 122.096 120.300 -0.080 0.000 2.594 140 Y HA 0.484 5.034 4.550 0.000 0.000 0.344 140 Y C 1.405 177.249 175.900 -0.094 0.000 1.185 140 Y CA 0.656 58.713 58.100 -0.071 0.000 1.565 140 Y CB -0.426 38.001 38.460 -0.055 0.000 1.415 140 Y HN 1.435 nan 8.280 nan 0.000 0.488 141 G N 2.473 111.107 108.800 -0.277 0.000 2.195 141 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 141 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 141 G C 0.423 175.108 174.900 -0.359 0.000 0.984 141 G CA 0.022 44.954 45.100 -0.280 0.000 0.633 141 G HN 1.191 nan 8.290 nan 0.000 0.525 142 G N -1.438 107.057 108.800 -0.508 0.000 3.107 142 G HA2 0.631 4.591 3.960 0.000 0.000 0.233 142 G HA3 0.631 4.591 3.960 0.000 0.000 0.233 142 G C 0.055 174.416 174.900 -0.900 0.000 1.168 142 G CA 0.306 44.774 45.100 -1.054 0.000 0.801 142 G HN 0.929 nan 8.290 nan 0.000 0.605 143 K N -0.114 119.870 120.400 -0.694 0.000 3.419 143 K HA -0.152 4.169 4.320 0.000 0.000 0.272 143 K C -0.726 175.796 176.600 -0.129 0.000 0.973 143 K CA 0.054 56.150 56.287 -0.319 0.000 0.749 143 K CB -1.243 31.158 32.500 -0.165 0.000 1.403 143 K HN 0.197 nan 8.250 nan 0.000 0.456 144 F N 0.496 120.403 119.950 -0.071 0.000 2.378 144 F HA 0.359 4.886 4.527 0.000 0.000 0.319 144 F C 1.001 176.783 175.800 -0.030 0.000 1.155 144 F CA -0.994 56.967 58.000 -0.065 0.000 1.157 144 F CB 0.524 39.470 39.000 -0.090 0.000 1.252 144 F HN 0.060 nan 8.300 nan 0.000 0.550 145 D N 0.013 120.537 120.400 0.206 0.000 2.863 145 D HA 0.204 4.844 4.640 0.000 0.000 0.245 145 D C 0.831 177.184 176.300 0.089 0.000 1.211 145 D CA -0.630 53.440 54.000 0.117 0.000 0.888 145 D CB 1.354 42.211 40.800 0.095 0.000 1.483 145 D HN 0.581 nan 8.370 nan 0.000 0.533 146 R N 2.074 122.618 120.500 0.074 0.000 2.127 146 R HA -0.139 4.201 4.340 0.000 0.000 0.238 146 R C 1.144 177.472 176.300 0.047 0.000 1.134 146 R CA 2.041 58.173 56.100 0.052 0.000 0.975 146 R CB -0.387 29.942 30.300 0.049 0.000 0.865 146 R HN 0.320 nan 8.270 nan 0.000 0.447 147 S N -0.136 115.600 115.700 0.060 0.000 2.481 147 S HA -0.059 4.411 4.470 0.000 0.000 0.231 147 S C 1.488 176.145 174.600 0.094 0.000 0.996 147 S CA 0.545 58.785 58.200 0.067 0.000 0.942 147 S CB 0.156 63.395 63.200 0.065 0.000 0.768 147 S HN 0.561 nan 8.310 nan 0.000 0.520 148 Q N 1.679 121.545 119.800 0.110 0.000 2.247 148 Q HA 0.228 4.568 4.340 0.000 0.000 0.211 148 Q C 0.193 176.263 176.000 0.117 0.000 0.861 148 Q CA -0.037 55.860 55.803 0.157 0.000 0.949 148 Q CB 0.747 29.614 28.738 0.215 0.000 1.115 148 Q HN 0.702 nan 8.270 nan 0.000 0.507 149 S N 0.149 115.882 115.700 0.056 0.000 2.576 149 S HA 0.221 4.692 4.470 0.000 0.000 0.276 149 S C -0.430 174.172 174.600 0.003 0.000 1.339 149 S CA -0.669 57.526 58.200 -0.009 0.000 1.039 149 S CB 0.556 63.728 63.200 -0.046 0.000 0.902 149 S HN 0.224 nan 8.310 nan 0.000 0.516 150 F N 3.636 123.432 119.950 -0.257 0.000 2.405 150 F HA 0.576 5.103 4.527 0.001 0.000 0.355 150 F C -0.341 175.275 175.800 -0.306 0.000 1.121 150 F CA -0.992 56.786 58.000 -0.369 0.000 1.112 150 F CB 1.261 40.011 39.000 -0.416 0.000 1.126 150 F HN 0.595 nan 8.300 nan 0.000 0.481 151 V N 7.538 126.941 119.914 -0.851 0.000 2.407 151 V HA 0.979 5.099 4.120 0.000 0.000 0.291 151 V C -0.382 175.074 176.094 -1.062 0.000 1.018 151 V CA 0.652 62.555 62.300 -0.662 0.000 0.842 151 V CB 0.548 32.182 31.823 -0.315 0.000 0.996 151 V HN 1.272 nan 8.190 nan 0.000 0.426 152 G N 5.406 113.687 108.800 -0.865 0.000 2.373 152 G HA2 0.212 4.172 3.960 0.000 0.000 0.250 152 G HA3 0.212 4.172 3.960 0.000 0.000 0.250 152 G C -1.310 173.524 174.900 -0.110 0.000 1.304 152 G CA -0.436 44.256 45.100 -0.680 0.000 0.948 152 G HN 0.759 nan 8.290 nan 0.000 0.474 153 E N -0.502 119.831 120.200 0.222 0.000 2.199 153 E HA 0.641 4.992 4.350 0.000 0.000 0.265 153 E C -1.250 175.883 176.600 0.888 0.000 0.882 153 E CA -0.548 56.212 56.400 0.600 0.000 0.759 153 E CB 2.937 33.015 29.700 0.629 0.000 1.148 153 E HN 0.412 nan 8.360 nan 0.000 0.412 154 I N 1.925 123.001 120.570 0.844 0.000 2.465 154 I HA 0.602 4.772 4.170 0.000 0.000 0.291 154 I C -0.214 176.143 176.117 0.399 0.000 1.014 154 I CA -0.104 61.589 61.300 0.654 0.000 1.093 154 I CB 1.583 39.926 38.000 0.571 0.000 1.267 154 I HN 0.625 nan 8.210 nan 0.000 0.431 155 G N 3.080 111.949 108.800 0.116 0.000 2.708 155 G HA2 0.365 4.325 3.960 0.000 0.000 0.289 155 G HA3 0.365 4.325 3.960 0.000 0.000 0.289 155 G C -1.030 173.345 174.900 -0.874 0.000 1.416 155 G CA -0.509 44.276 45.100 -0.523 0.000 0.829 155 G HN 0.487 nan 8.290 nan 0.000 0.480 156 D N -1.240 118.160 120.400 -1.667 0.000 2.708 156 D HA -0.160 4.480 4.640 0.000 0.000 0.236 156 D C 0.268 176.182 176.300 -0.643 0.000 1.146 156 D CA 0.793 54.154 54.000 -1.065 0.000 0.662 156 D CB -0.696 39.987 40.800 -0.194 0.000 1.059 156 D HN 0.356 nan 8.370 nan 0.000 0.428 157 L N 0.846 121.502 121.223 -0.945 0.000 2.369 157 L HA 0.201 4.541 4.340 0.000 0.000 0.279 157 L C -0.464 176.197 176.870 -0.348 0.000 1.108 157 L CA -0.001 54.700 54.840 -0.232 0.000 0.852 157 L CB 0.147 42.244 42.059 0.062 0.000 1.169 157 L HN -0.043 nan 8.230 nan 0.000 0.452 158 Y N 4.953 125.285 120.300 0.053 0.000 2.442 158 Y HA 0.575 5.125 4.550 0.000 0.000 0.344 158 Y C -0.138 175.603 175.900 -0.264 0.000 0.976 158 Y CA -0.730 57.231 58.100 -0.230 0.000 1.040 158 Y CB 2.004 40.139 38.460 -0.543 0.000 1.228 158 Y HN 0.436 nan 8.280 nan 0.000 0.451 159 M N 3.823 123.304 119.600 -0.197 0.000 2.267 159 M HA 0.426 4.907 4.480 0.000 0.000 0.289 159 M C -2.072 174.220 176.300 -0.013 0.000 1.043 159 M CA -0.324 55.006 55.300 0.050 0.000 0.928 159 M CB 1.889 34.579 32.600 0.151 0.000 1.613 159 M HN 0.725 nan 8.290 nan 0.000 0.450 160 W N 2.540 123.976 121.300 0.228 0.000 2.719 160 W HA 0.295 4.955 4.660 0.000 0.000 0.352 160 W C 0.275 176.922 176.519 0.214 0.000 1.085 160 W CA -0.393 57.066 57.345 0.189 0.000 1.187 160 W CB 1.425 30.963 29.460 0.130 0.000 1.417 160 W HN 0.665 nan 8.180 nan 0.000 0.557 161 D N -0.352 120.309 120.400 0.434 0.000 2.358 161 D HA 0.002 4.643 4.640 0.000 0.000 0.224 161 D C 0.238 176.683 176.300 0.243 0.000 1.123 161 D CA 0.121 54.319 54.000 0.329 0.000 0.833 161 D CB 0.043 41.000 40.800 0.261 0.000 0.946 161 D HN 0.145 nan 8.370 nan 0.000 0.505 162 S N -1.369 114.460 115.700 0.216 0.000 2.661 162 S HA 0.581 5.051 4.470 0.000 0.000 0.285 162 S C -0.575 174.015 174.600 -0.017 0.000 1.138 162 S CA -0.889 57.354 58.200 0.072 0.000 0.855 162 S CB 1.842 65.063 63.200 0.036 0.000 1.136 162 S HN -0.093 nan 8.310 nan 0.000 0.484 163 V N 2.333 122.187 119.914 -0.100 0.000 2.389 163 V HA 0.316 4.436 4.120 0.000 0.000 0.264 163 V C -0.399 175.573 176.094 -0.204 0.000 1.049 163 V CA -0.531 61.670 62.300 -0.165 0.000 0.932 163 V CB 0.253 31.975 31.823 -0.168 0.000 1.011 163 V HN 0.719 nan 8.190 nan 0.000 0.475 164 L N 9.735 130.782 121.223 -0.293 0.000 2.367 164 L HA 0.383 4.723 4.340 0.000 0.000 0.275 164 L C -1.561 175.111 176.870 -0.329 0.000 1.129 164 L CA -1.071 53.529 54.840 -0.401 0.000 0.839 164 L CB 0.590 42.271 42.059 -0.629 0.000 1.133 164 L HN 0.463 nan 8.230 nan 0.000 0.453 165 P HA 0.162 nan 4.420 nan 0.000 0.274 165 P C -2.221 174.882 177.300 -0.328 0.000 1.237 165 P CA -1.336 61.628 63.100 -0.227 0.000 0.793 165 P CB 0.158 31.754 31.700 -0.174 0.000 0.977 166 P HA -0.242 nan 4.420 nan 0.000 0.218 166 P C 1.365 178.413 177.300 -0.420 0.000 1.154 166 P CA 1.918 64.742 63.100 -0.460 0.000 0.872 166 P CB -0.105 31.544 31.700 -0.085 0.000 0.790 167 E N -0.370 119.681 120.200 -0.248 0.000 2.110 167 E HA -0.205 4.145 4.350 0.000 0.000 0.193 167 E C 1.704 178.174 176.600 -0.216 0.000 0.988 167 E CA 1.114 57.404 56.400 -0.184 0.000 0.804 167 E CB -0.895 28.728 29.700 -0.129 0.000 0.745 167 E HN 0.179 nan 8.360 nan 0.000 0.458 168 N N 0.601 119.131 118.700 -0.282 0.000 2.300 168 N HA 0.035 4.776 4.740 0.000 0.000 0.179 168 N C 1.810 177.105 175.510 -0.358 0.000 1.016 168 N CA 0.688 53.552 53.050 -0.311 0.000 0.876 168 N CB -0.024 38.238 38.487 -0.376 0.000 0.979 168 N HN 0.244 nan 8.380 nan 0.000 0.432 169 I N 0.544 120.837 120.570 -0.463 0.000 2.315 169 I HA -0.161 4.009 4.170 0.000 0.000 0.248 169 I C 1.762 177.729 176.117 -0.250 0.000 1.117 169 I CA 0.769 61.783 61.300 -0.476 0.000 1.404 169 I CB -0.078 37.343 38.000 -0.965 0.000 1.071 169 I HN 0.037 nan 8.210 nan 0.000 0.419 170 L N -0.606 120.474 121.223 -0.238 0.000 2.217 170 L HA -0.112 4.228 4.340 0.000 0.000 0.211 170 L C 2.507 179.353 176.870 -0.040 0.000 1.107 170 L CA 0.755 55.568 54.840 -0.045 0.000 0.783 170 L CB -0.514 41.527 42.059 -0.030 0.000 0.919 170 L HN 0.132 nan 8.230 nan 0.000 0.442 171 S N 0.010 115.645 115.700 -0.108 0.000 2.406 171 S HA -0.074 4.397 4.470 0.000 0.000 0.228 171 S C 2.204 176.737 174.600 -0.112 0.000 1.020 171 S CA 1.084 59.219 58.200 -0.108 0.000 0.965 171 S CB -0.081 63.050 63.200 -0.114 0.000 0.798 171 S HN 0.487 nan 8.310 nan 0.000 0.488 172 A N 0.379 123.142 122.820 -0.095 0.000 1.897 172 A HA -0.053 4.267 4.320 0.000 0.000 0.215 172 A C 1.942 179.371 177.584 -0.257 0.000 1.181 172 A CA 1.231 53.233 52.037 -0.058 0.000 0.620 172 A CB -0.848 18.230 19.000 0.129 0.000 0.821 172 A HN 0.556 nan 8.150 nan 0.000 0.443 173 Y N 0.765 120.806 120.300 -0.433 0.000 2.181 173 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 173 Y C 2.218 177.925 175.900 -0.322 0.000 1.146 173 Y CA 2.144 59.898 58.100 -0.576 0.000 1.164 173 Y CB -0.557 37.778 38.460 -0.209 0.000 0.982 173 Y HN 0.436 nan 8.280 nan 0.000 0.515 174 Q N -0.523 119.059 119.800 -0.363 0.000 2.436 174 Q HA 0.123 4.463 4.340 0.000 0.000 0.209 174 Q C 1.371 177.217 176.000 -0.256 0.000 0.965 174 Q CA 0.794 56.388 55.803 -0.349 0.000 0.910 174 Q CB -0.021 28.593 28.738 -0.206 0.000 0.980 174 Q HN 0.699 nan 8.270 nan 0.000 0.491 175 G N 0.979 109.644 108.800 -0.225 0.000 2.131 175 G HA2 -0.237 3.723 3.960 0.000 0.000 0.223 175 G HA3 -0.237 3.723 3.960 0.000 0.000 0.223 175 G C 0.303 175.143 174.900 -0.100 0.000 0.990 175 G CA 0.372 45.383 45.100 -0.148 0.000 0.671 175 G HN 0.366 nan 8.290 nan 0.000 0.521 176 T N -0.698 113.789 114.554 -0.111 0.000 3.466 176 T HA 0.633 4.984 4.350 0.000 0.000 0.297 176 T C -2.023 172.615 174.700 -0.105 0.000 1.640 176 T CA -1.052 60.994 62.100 -0.089 0.000 1.631 176 T CB 2.467 71.292 68.868 -0.071 0.000 0.928 176 T HN 0.273 nan 8.240 nan 0.000 0.688 177 P HA 0.308 nan 4.420 nan 0.000 0.276 177 P C 0.061 177.333 177.300 -0.047 0.000 1.244 177 P CA -0.743 62.280 63.100 -0.128 0.000 0.801 177 P CB 1.013 32.521 31.700 -0.320 0.000 1.006 178 L N 2.594 123.871 121.223 0.090 0.000 2.452 178 L HA 0.212 4.552 4.340 0.000 0.000 0.267 178 L C -1.663 175.386 176.870 0.298 0.000 1.188 178 L CA -1.493 53.436 54.840 0.148 0.000 0.821 178 L CB -0.663 41.451 42.059 0.092 0.000 1.102 178 L HN 0.325 nan 8.230 nan 0.000 0.470 179 P HA 0.021 nan 4.420 nan 0.000 0.260 179 P C -0.878 176.557 177.300 0.226 0.000 1.185 179 P CA -0.082 63.128 63.100 0.184 0.000 0.763 179 P CB 0.355 32.137 31.700 0.137 0.000 0.776 180 A N 3.995 126.785 122.820 -0.051 0.000 2.292 180 A HA 0.329 4.649 4.320 0.000 0.000 0.319 180 A C 1.142 178.652 177.584 -0.123 0.000 1.206 180 A CA -0.640 51.118 52.037 -0.465 0.000 0.835 180 A CB 0.291 18.753 19.000 -0.898 0.000 1.164 180 A HN 0.570 nan 8.150 nan 0.000 0.505 181 N N 2.606 121.280 118.700 -0.043 0.000 2.388 181 N HA 0.012 4.753 4.740 0.000 0.000 0.176 181 N C 0.835 176.397 175.510 0.087 0.000 1.062 181 N CA 0.901 53.992 53.050 0.068 0.000 0.895 181 N CB -0.300 38.264 38.487 0.127 0.000 1.018 181 N HN 0.580 nan 8.380 nan 0.000 0.456 182 I N -0.756 119.865 120.570 0.085 0.000 2.364 182 I HA 0.143 4.313 4.170 0.000 0.000 0.241 182 I C 0.056 176.242 176.117 0.115 0.000 1.082 182 I CA 0.468 61.848 61.300 0.134 0.000 1.401 182 I CB 0.111 38.229 38.000 0.197 0.000 1.126 182 I HN -0.027 nan 8.210 nan 0.000 0.429 183 L N 0.367 121.633 121.223 0.072 0.000 2.408 183 L HA 0.407 4.747 4.340 0.000 0.000 0.268 183 L C -1.456 175.417 176.870 0.005 0.000 0.986 183 L CA -0.316 54.570 54.840 0.076 0.000 0.820 183 L CB 2.032 44.176 42.059 0.141 0.000 1.303 183 L HN -0.038 nan 8.230 nan 0.000 0.411 184 D N 1.421 121.844 120.400 0.039 0.000 2.863 184 D HA 0.131 4.771 4.640 0.000 0.000 0.245 184 D C -0.017 176.269 176.300 -0.023 0.000 1.211 184 D CA -0.469 53.562 54.000 0.052 0.000 0.888 184 D CB 1.231 42.111 40.800 0.133 0.000 1.483 184 D HN 0.539 nan 8.370 nan 0.000 0.533 185 W N 3.455 124.395 121.300 -0.600 0.000 2.595 185 W HA -0.058 4.602 4.660 0.000 0.000 0.257 185 W C 0.662 177.070 176.519 -0.185 0.000 1.267 185 W CA 0.618 57.663 57.345 -0.500 0.000 1.300 185 W CB 0.494 29.433 29.460 -0.868 0.000 1.120 185 W HN 0.595 nan 8.180 nan 0.000 0.618 186 Q N -0.420 119.433 119.800 0.089 0.000 2.424 186 Q HA 0.085 4.426 4.340 0.000 0.000 0.204 186 Q C 0.672 176.697 176.000 0.042 0.000 0.933 186 Q CA 0.657 56.510 55.803 0.085 0.000 0.929 186 Q CB 0.460 29.314 28.738 0.193 0.000 1.037 186 Q HN 0.092 nan 8.270 nan 0.000 0.511 187 A N 0.853 123.709 122.820 0.060 0.000 3.448 187 A HA 0.315 4.635 4.320 0.000 0.000 0.232 187 A C -1.082 176.607 177.584 0.175 0.000 1.018 187 A CA -0.477 51.642 52.037 0.137 0.000 0.996 187 A CB 0.130 19.220 19.000 0.149 0.000 1.283 187 A HN 0.174 nan 8.150 nan 0.000 0.586 188 L N 1.055 122.291 121.223 0.023 0.000 2.290 188 L HA 0.446 4.786 4.340 0.000 0.000 0.284 188 L C -0.062 176.784 176.870 -0.041 0.000 1.078 188 L CA -0.081 54.753 54.840 -0.010 0.000 0.815 188 L CB 0.844 42.833 42.059 -0.116 0.000 1.162 188 L HN 0.468 nan 8.230 nan 0.000 0.435 189 N N 3.988 122.566 118.700 -0.204 0.000 2.501 189 N HA 0.292 5.033 4.740 0.000 0.000 0.245 189 N C -1.336 174.149 175.510 -0.042 0.000 0.974 189 N CA -0.301 52.550 53.050 -0.331 0.000 0.941 189 N CB 0.361 38.463 38.487 -0.642 0.000 1.122 189 N HN 0.439 nan 8.380 nan 0.000 0.507 190 Y N 0.177 120.408 120.300 -0.114 0.000 2.662 190 Y HA 0.753 5.304 4.550 0.000 0.000 0.335 190 Y C -0.670 175.180 175.900 -0.082 0.000 1.066 190 Y CA -1.289 56.773 58.100 -0.062 0.000 1.116 190 Y CB 1.199 39.686 38.460 0.044 0.000 1.308 190 Y HN 0.312 nan 8.280 nan 0.000 0.502 191 E N 1.511 121.690 120.200 -0.034 0.000 2.274 191 E HA 0.468 4.818 4.350 0.000 0.000 0.269 191 E C -1.846 174.719 176.600 -0.059 0.000 0.891 191 E CA -0.535 55.797 56.400 -0.114 0.000 0.784 191 E CB 1.683 31.320 29.700 -0.105 0.000 1.225 191 E HN 0.753 nan 8.360 nan 0.000 0.412 192 I N 4.178 124.717 120.570 -0.050 0.000 2.353 192 I HA 0.312 4.482 4.170 0.000 0.000 0.293 192 I C 1.208 177.241 176.117 -0.140 0.000 0.992 192 I CA -0.470 60.775 61.300 -0.093 0.000 1.268 192 I CB 1.085 39.083 38.000 -0.002 0.000 1.387 192 I HN 0.449 nan 8.210 nan 0.000 0.478 193 R N 3.768 124.125 120.500 -0.239 0.000 2.373 193 R HA 0.316 4.656 4.340 0.000 0.000 0.221 193 R C 0.581 176.838 176.300 -0.072 0.000 0.893 193 R CA 0.050 56.021 56.100 -0.215 0.000 1.049 193 R CB 1.229 31.259 30.300 -0.450 0.000 1.119 193 R HN 0.861 nan 8.270 nan 0.000 0.535 194 G N -0.617 108.168 108.800 -0.025 0.000 3.265 194 G HA2 0.034 3.994 3.960 0.000 0.000 0.171 194 G HA3 0.034 3.994 3.960 0.000 0.000 0.171 194 G C -1.538 173.440 174.900 0.131 0.000 1.110 194 G CA -0.291 44.854 45.100 0.075 0.000 0.855 194 G HN 0.079 nan 8.290 nan 0.000 0.658 195 Y N 1.469 121.773 120.300 0.007 0.000 2.691 195 Y HA 0.603 5.153 4.550 0.000 0.000 0.338 195 Y C -0.379 175.501 175.900 -0.033 0.000 1.148 195 Y CA -1.682 56.415 58.100 -0.005 0.000 1.430 195 Y CB 0.381 38.847 38.460 0.011 0.000 1.303 195 Y HN 0.320 nan 8.280 nan 0.000 0.499 196 V N 7.734 127.572 119.914 -0.126 0.000 2.567 196 V HA 0.536 4.657 4.120 0.000 0.000 0.298 196 V C -1.591 174.380 176.094 -0.206 0.000 1.047 196 V CA -0.705 61.385 62.300 -0.349 0.000 0.880 196 V CB 1.238 32.678 31.823 -0.639 0.000 1.009 196 V HN 0.436 nan 8.190 nan 0.000 0.429 197 I N 7.083 127.512 120.570 -0.236 0.000 2.460 197 I HA 0.505 4.675 4.170 0.000 0.000 0.298 197 I C 0.083 176.178 176.117 -0.037 0.000 0.989 197 I CA -0.698 60.547 61.300 -0.093 0.000 1.173 197 I CB 1.838 39.776 38.000 -0.102 0.000 1.338 197 I HN 0.527 nan 8.210 nan 0.000 0.456 198 I N 6.036 126.608 120.570 0.004 0.000 2.315 198 I HA 0.300 4.470 4.170 0.000 0.000 0.291 198 I C 0.260 176.362 176.117 -0.025 0.000 1.006 198 I CA -0.335 60.948 61.300 -0.030 0.000 1.265 198 I CB 0.606 38.564 38.000 -0.070 0.000 1.387 198 I HN 0.339 nan 8.210 nan 0.000 0.475 199 K N 6.480 126.868 120.400 -0.020 0.000 2.482 199 K HA 0.576 4.896 4.320 0.000 0.000 0.257 199 K C -2.699 173.898 176.600 -0.005 0.000 0.969 199 K CA -2.104 54.184 56.287 0.003 0.000 0.842 199 K CB 2.178 34.700 32.500 0.035 0.000 1.359 199 K HN 0.065 nan 8.250 nan 0.000 0.441 200 P HA 0.098 nan 4.420 nan 0.000 0.271 200 P C -0.546 176.725 177.300 -0.047 0.000 1.218 200 P CA -0.594 62.490 63.100 -0.027 0.000 0.780 200 P CB 0.409 32.098 31.700 -0.018 0.000 0.901 201 L N 5.224 126.371 121.223 -0.127 0.000 2.433 201 L HA 0.073 4.414 4.340 0.000 0.000 0.284 201 L C 0.734 177.432 176.870 -0.287 0.000 1.120 201 L CA 0.407 55.047 54.840 -0.333 0.000 0.879 201 L CB -0.358 41.453 42.059 -0.413 0.000 1.232 201 L HN 0.239 nan 8.230 nan 0.000 0.454 202 V N 3.235 123.022 119.914 -0.212 0.000 3.660 202 V HA 0.107 4.227 4.120 0.000 0.000 0.276 202 V C 1.023 177.156 176.094 0.065 0.000 1.317 202 V CA 0.322 62.609 62.300 -0.022 0.000 1.097 202 V CB -0.483 31.402 31.823 0.103 0.000 0.863 202 V HN 0.904 nan 8.190 nan 0.000 0.438 203 W N -0.672 120.646 121.300 0.030 0.000 3.239 203 W HA 0.625 5.285 4.660 0.000 0.000 0.368 203 W C 0.124 176.601 176.519 -0.069 0.000 1.154 203 W CA -0.368 56.955 57.345 -0.037 0.000 1.860 203 W CB -0.436 28.964 29.460 -0.101 0.000 1.094 203 W HN 0.132 nan 8.180 nan 0.000 0.643 204 V N 0.000 119.880 119.914 -0.056 0.000 2.409 204 V HA 0.000 4.120 4.120 0.000 0.000 0.244 204 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 204 V CB 0.000 31.713 31.823 -0.182 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556