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 2qhs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEFLVEDLGL VPYGEAWAYQ KRVHREVVAG NRPPTLLLLE HPRVITLGRK DATA SEQUENCE ATGENLLFPE SWYRENGFEL YWVERGGDVT YHGPGQLVGY PIFPVGREVR DATA SEQUENCE RFLRQIEEAI VRVAAGYGIS AYPTPGYAGV WVGEDKLCAI GVAVKEGVSF DATA SEQUENCE HGFALNVNTD LNDFTVIVPC GLKGKGVTSL EKLLGRKVPM EEAKARVVAA DATA SEQUENCE FAEVFGLRPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 E N 1.173 121.410 120.200 0.062 0.000 2.369 2 E HA 0.716 5.082 4.350 0.026 0.000 0.270 2 E C -1.442 175.246 176.600 0.147 0.000 0.909 2 E CA -0.828 55.629 56.400 0.095 0.000 0.775 2 E CB 2.961 32.673 29.700 0.019 0.000 1.270 2 E HN 0.181 nan 8.360 nan 0.000 0.445 3 F N -0.264 119.645 119.950 -0.068 0.000 2.576 3 F HA 0.626 5.167 4.527 0.023 0.000 0.313 3 F C -1.513 174.274 175.800 -0.021 0.000 1.078 3 F CA -1.514 56.427 58.000 -0.098 0.000 0.921 3 F CB 0.958 39.861 39.000 -0.162 0.000 1.232 3 F HN 0.288 nan 8.300 nan 0.000 0.459 4 L N 3.978 125.171 121.223 -0.050 0.000 2.289 4 L HA 0.701 5.057 4.340 0.026 0.000 0.285 4 L C -1.121 175.698 176.870 -0.084 0.000 1.049 4 L CA -0.559 54.209 54.840 -0.120 0.000 0.804 4 L CB 1.582 43.623 42.059 -0.031 0.000 1.195 4 L HN 0.632 nan 8.230 nan 0.000 0.428 5 V N 4.821 124.637 119.914 -0.163 0.000 2.398 5 V HA 0.477 4.613 4.120 0.026 0.000 0.286 5 V C -0.333 175.741 176.094 -0.033 0.000 1.026 5 V CA -0.644 61.611 62.300 -0.075 0.000 0.868 5 V CB 1.400 33.148 31.823 -0.124 0.000 0.982 5 V HN 0.769 nan 8.190 nan 0.000 0.443 6 E N 2.627 122.831 120.200 0.007 0.000 2.191 6 E HA 0.297 4.662 4.350 0.026 0.000 0.263 6 E C -1.356 175.236 176.600 -0.014 0.000 0.881 6 E CA -0.671 55.735 56.400 0.010 0.000 0.757 6 E CB 2.240 31.983 29.700 0.071 0.000 1.147 6 E HN 0.648 nan 8.360 nan 0.000 0.414 7 D N 4.112 124.491 120.400 -0.035 0.000 2.380 7 D HA 0.125 4.781 4.640 0.026 0.000 0.230 7 D C 0.416 176.673 176.300 -0.070 0.000 1.154 7 D CA -0.245 53.723 54.000 -0.054 0.000 0.859 7 D CB 0.809 41.582 40.800 -0.045 0.000 1.045 7 D HN 0.441 nan 8.370 nan 0.000 0.495 8 L N 3.128 124.296 121.223 -0.093 0.000 2.558 8 L HA 0.275 4.631 4.340 0.026 0.000 0.225 8 L C 1.741 178.547 176.870 -0.106 0.000 1.128 8 L CA 0.116 54.885 54.840 -0.118 0.000 0.868 8 L CB -0.746 41.230 42.059 -0.139 0.000 1.006 8 L HN 0.650 nan 8.230 nan 0.000 0.454 9 G N 1.300 110.043 108.800 -0.095 0.000 2.566 9 G HA2 -0.358 3.618 3.960 0.026 0.000 0.280 9 G HA3 -0.358 3.618 3.960 0.026 0.000 0.280 9 G C -0.492 174.353 174.900 -0.091 0.000 1.225 9 G CA 0.089 45.141 45.100 -0.081 0.000 0.966 9 G HN 0.099 nan 8.290 nan 0.000 0.560 10 L N 0.391 121.577 121.223 -0.062 0.000 2.260 10 L HA 0.699 5.055 4.340 0.026 0.000 0.289 10 L C -0.021 176.839 176.870 -0.016 0.000 1.057 10 L CA -0.348 54.467 54.840 -0.042 0.000 0.811 10 L CB 1.330 43.377 42.059 -0.019 0.000 1.184 10 L HN 0.713 nan 8.230 nan 0.000 0.429 11 V N 6.784 126.708 119.914 0.017 0.000 2.686 11 V HA 0.459 4.595 4.120 0.026 0.000 0.306 11 V C -2.248 173.968 176.094 0.203 0.000 1.065 11 V CA -1.598 60.744 62.300 0.069 0.000 0.894 11 V CB 2.034 33.872 31.823 0.026 0.000 1.004 11 V HN 0.660 nan 8.190 nan 0.000 0.424 12 P HA 0.002 nan 4.420 nan 0.000 0.265 12 P C 0.222 177.630 177.300 0.180 0.000 1.187 12 P CA 0.329 63.538 63.100 0.183 0.000 0.766 12 P CB 0.421 32.199 31.700 0.130 0.000 0.820 13 Y N 3.555 123.861 120.300 0.010 0.000 2.114 13 Y HA -0.256 4.309 4.550 0.025 0.000 0.282 13 Y C 2.352 178.166 175.900 -0.143 0.000 1.165 13 Y CA 2.668 60.621 58.100 -0.244 0.000 1.148 13 Y CB -0.857 37.440 38.460 -0.273 0.000 0.972 13 Y HN 0.485 nan 8.280 nan 0.000 0.504 14 G N -0.641 108.127 108.800 -0.052 0.000 2.421 14 G HA2 -0.250 3.726 3.960 0.026 0.000 0.216 14 G HA3 -0.250 3.726 3.960 0.026 0.000 0.216 14 G C 1.449 176.365 174.900 0.027 0.000 1.171 14 G CA 1.040 46.064 45.100 -0.128 0.000 0.775 14 G HN 0.501 nan 8.290 nan 0.000 0.543 15 E N 0.543 120.775 120.200 0.054 0.000 2.077 15 E HA -0.005 4.361 4.350 0.026 0.000 0.193 15 E C 2.906 179.550 176.600 0.075 0.000 0.989 15 E CA 0.783 57.226 56.400 0.072 0.000 0.800 15 E CB -0.197 29.535 29.700 0.053 0.000 0.746 15 E HN 0.397 nan 8.360 nan 0.000 0.452 16 A N 0.753 123.607 122.820 0.056 0.000 1.933 16 A HA -0.202 4.134 4.320 0.026 0.000 0.218 16 A C 1.875 179.470 177.584 0.019 0.000 1.175 16 A CA 1.328 53.422 52.037 0.095 0.000 0.628 16 A CB -0.972 18.164 19.000 0.227 0.000 0.814 16 A HN 0.537 nan 8.150 nan 0.000 0.444 17 W N 0.642 121.745 121.300 -0.328 0.000 2.355 17 W HA -0.139 4.536 4.660 0.025 0.000 0.309 17 W C 2.438 178.821 176.519 -0.228 0.000 1.206 17 W CA 2.316 59.434 57.345 -0.378 0.000 1.284 17 W CB -0.207 28.992 29.460 -0.436 0.000 1.145 17 W HN 0.349 nan 8.180 nan 0.000 0.502 18 A N -0.686 122.177 122.820 0.072 0.000 1.908 18 A HA -0.280 4.055 4.320 0.026 0.000 0.218 18 A C 1.855 179.333 177.584 -0.177 0.000 1.181 18 A CA 1.812 53.802 52.037 -0.079 0.000 0.627 18 A CB -1.587 17.480 19.000 0.111 0.000 0.818 18 A HN 0.571 nan 8.150 nan 0.000 0.445 19 Y N 0.511 120.699 120.300 -0.186 0.000 2.181 19 Y HA -0.220 4.346 4.550 0.026 0.000 0.288 19 Y C 2.583 178.339 175.900 -0.241 0.000 1.146 19 Y CA 2.073 60.073 58.100 -0.166 0.000 1.164 19 Y CB -0.468 37.939 38.460 -0.089 0.000 0.982 19 Y HN 0.444 nan 8.280 nan 0.000 0.515 20 Q N -0.083 119.517 119.800 -0.335 0.000 2.077 20 Q HA -0.246 4.110 4.340 0.026 0.000 0.206 20 Q C 2.110 177.746 176.000 -0.607 0.000 0.989 20 Q CA 1.852 57.365 55.803 -0.484 0.000 0.853 20 Q CB -0.149 28.203 28.738 -0.644 0.000 0.907 20 Q HN 0.365 nan 8.270 nan 0.000 0.418 21 K N 0.623 120.555 120.400 -0.780 0.000 2.097 21 K HA -0.101 4.235 4.320 0.026 0.000 0.205 21 K C 2.012 178.333 176.600 -0.465 0.000 1.050 21 K CA 1.077 56.903 56.287 -0.768 0.000 0.938 21 K CB -0.239 31.698 32.500 -0.938 0.000 0.718 21 K HN 0.227 nan 8.250 nan 0.000 0.442 22 R N 0.501 120.750 120.500 -0.418 0.000 2.075 22 R HA -0.038 4.318 4.340 0.026 0.000 0.232 22 R C 2.415 178.510 176.300 -0.341 0.000 1.126 22 R CA 0.915 56.822 56.100 -0.323 0.000 0.963 22 R CB -0.470 29.664 30.300 -0.277 0.000 0.858 22 R HN -0.078 nan 8.270 nan 0.000 0.435 23 V N 0.723 120.353 119.914 -0.474 0.000 2.343 23 V HA -0.288 3.848 4.120 0.026 0.000 0.247 23 V C 2.420 178.378 176.094 -0.226 0.000 1.051 23 V CA 1.889 63.962 62.300 -0.379 0.000 1.036 23 V CB -0.793 30.765 31.823 -0.441 0.000 0.654 23 V HN 0.457 nan 8.190 nan 0.000 0.451 24 H N 0.885 119.755 119.070 -0.332 0.000 2.319 24 H HA -0.177 4.395 4.556 0.026 0.000 0.299 24 H C 2.602 177.795 175.328 -0.225 0.000 1.092 24 H CA 2.264 58.145 56.048 -0.277 0.000 1.302 24 H CB 0.087 29.588 29.762 -0.436 0.000 1.373 24 H HN 0.328 nan 8.280 nan 0.000 0.497 25 R N 0.327 120.743 120.500 -0.140 0.000 2.091 25 R HA -0.124 4.232 4.340 0.026 0.000 0.238 25 R C 2.582 178.784 176.300 -0.163 0.000 1.136 25 R CA 1.776 57.793 56.100 -0.139 0.000 0.959 25 R CB -0.073 30.155 30.300 -0.119 0.000 0.856 25 R HN 0.562 nan 8.270 nan 0.000 0.437 26 E N -0.088 120.014 120.200 -0.163 0.000 2.072 26 E HA -0.143 4.223 4.350 0.026 0.000 0.191 26 E C 2.020 178.537 176.600 -0.139 0.000 0.985 26 E CA 1.306 57.626 56.400 -0.134 0.000 0.801 26 E CB 0.065 29.691 29.700 -0.124 0.000 0.750 26 E HN 0.121 nan 8.360 nan 0.000 0.452 27 V N 0.973 120.784 119.914 -0.173 0.000 2.358 27 V HA -0.211 3.925 4.120 0.026 0.000 0.246 27 V C 2.365 178.346 176.094 -0.187 0.000 1.047 27 V CA 1.150 63.351 62.300 -0.164 0.000 1.035 27 V CB -0.331 31.397 31.823 -0.158 0.000 0.658 27 V HN 0.122 nan 8.190 nan 0.000 0.452 28 V N 0.554 120.306 119.914 -0.271 0.000 2.332 28 V HA -0.288 3.848 4.120 0.026 0.000 0.248 28 V C 2.599 178.614 176.094 -0.131 0.000 1.055 28 V CA 2.182 64.348 62.300 -0.224 0.000 1.038 28 V CB -1.018 30.650 31.823 -0.259 0.000 0.651 28 V HN 0.580 nan 8.190 nan 0.000 0.450 29 A N -0.794 121.955 122.820 -0.118 0.000 2.209 29 A HA 0.308 4.644 4.320 0.026 0.000 0.212 29 A C 1.987 179.529 177.584 -0.070 0.000 1.158 29 A CA 1.124 53.112 52.037 -0.082 0.000 0.742 29 A CB -0.638 18.317 19.000 -0.076 0.000 0.790 29 A HN 1.329 nan 8.150 nan 0.000 0.472 30 G N -0.644 108.108 108.800 -0.079 0.000 2.147 30 G HA2 -0.245 3.731 3.960 0.026 0.000 0.244 30 G HA3 -0.245 3.731 3.960 0.026 0.000 0.244 30 G C 0.295 175.161 174.900 -0.057 0.000 1.005 30 G CA 0.410 45.472 45.100 -0.064 0.000 0.713 30 G HN 0.476 nan 8.290 nan 0.000 0.515 31 N N -0.247 118.415 118.700 -0.064 0.000 2.214 31 N HA 0.180 4.936 4.740 0.026 0.000 0.214 31 N C 0.589 176.066 175.510 -0.055 0.000 1.132 31 N CA 0.381 53.398 53.050 -0.055 0.000 0.856 31 N CB 0.575 39.030 38.487 -0.054 0.000 1.020 31 N HN 0.771 nan 8.380 nan 0.000 0.509 32 R N 0.816 121.280 120.500 -0.060 0.000 2.594 32 R HA 0.336 4.692 4.340 0.026 0.000 0.265 32 R C -2.980 173.288 176.300 -0.052 0.000 1.070 32 R CA -1.153 54.914 56.100 -0.055 0.000 0.909 32 R CB 1.851 32.111 30.300 -0.067 0.000 1.243 32 R HN -0.164 nan 8.270 nan 0.000 0.455 33 P HA 0.242 nan 4.420 nan 0.000 0.272 33 P C -2.651 174.625 177.300 -0.041 0.000 1.240 33 P CA -1.467 61.607 63.100 -0.044 0.000 0.791 33 P CB -0.186 31.496 31.700 -0.030 0.000 0.978 34 P HA 0.040 nan 4.420 nan 0.000 0.261 34 P C -0.515 176.835 177.300 0.083 0.000 1.173 34 P CA 0.906 63.918 63.100 -0.146 0.000 0.760 34 P CB -0.050 31.254 31.700 -0.660 0.000 0.783 35 T N 3.976 118.720 114.554 0.317 0.000 2.848 35 T HA 0.438 4.804 4.350 0.026 0.000 0.285 35 T C -0.735 174.214 174.700 0.416 0.000 0.995 35 T CA -0.394 61.887 62.100 0.302 0.000 0.970 35 T CB 0.734 69.680 68.868 0.130 0.000 0.976 35 T HN 0.120 nan 8.240 nan 0.000 0.441 36 L N 5.124 126.569 121.223 0.370 0.000 2.276 36 L HA 0.562 4.918 4.340 0.026 0.000 0.286 36 L C -1.042 175.864 176.870 0.060 0.000 1.024 36 L CA -0.475 54.462 54.840 0.161 0.000 0.826 36 L CB 0.218 42.373 42.059 0.161 0.000 1.211 36 L HN 0.579 nan 8.230 nan 0.000 0.422 37 L N 6.270 127.507 121.223 0.023 0.000 2.305 37 L HA 0.447 4.803 4.340 0.026 0.000 0.281 37 L C -0.553 176.226 176.870 -0.153 0.000 1.085 37 L CA -0.338 54.504 54.840 0.002 0.000 0.813 37 L CB 0.930 43.056 42.059 0.113 0.000 1.157 37 L HN 0.521 nan 8.230 nan 0.000 0.436 38 L N 5.737 126.872 121.223 -0.147 0.000 2.365 38 L HA 0.749 5.105 4.340 0.026 0.000 0.273 38 L C -0.398 176.341 176.870 -0.219 0.000 1.000 38 L CA -0.611 54.101 54.840 -0.213 0.000 0.819 38 L CB 1.888 43.879 42.059 -0.113 0.000 1.284 38 L HN 0.582 nan 8.230 nan 0.000 0.418 39 L N -0.002 121.035 121.223 -0.310 0.000 3.041 39 L HA 0.662 5.018 4.340 0.026 0.000 0.278 39 L C -1.587 175.068 176.870 -0.357 0.000 1.051 39 L CA -1.013 53.644 54.840 -0.306 0.000 0.957 39 L CB 2.174 44.026 42.059 -0.345 0.000 1.538 39 L HN 0.424 nan 8.230 nan 0.000 0.393 40 E N -0.518 119.494 120.200 -0.313 0.000 2.312 40 E HA 0.579 4.945 4.350 0.026 0.000 0.267 40 E C -1.545 174.880 176.600 -0.292 0.000 0.894 40 E CA -0.951 55.280 56.400 -0.283 0.000 0.773 40 E CB 1.913 31.539 29.700 -0.123 0.000 1.241 40 E HN 0.476 nan 8.360 nan 0.000 0.432 41 H N 0.693 119.743 119.070 -0.033 0.000 2.529 41 H HA 0.346 4.919 4.556 0.028 0.000 0.348 41 H C -2.308 173.037 175.328 0.028 0.000 1.152 41 H CA -2.406 53.665 56.048 0.039 0.000 1.202 41 H CB 1.252 31.101 29.762 0.145 0.000 1.562 41 H HN 0.219 nan 8.280 nan 0.000 0.515 42 P HA 0.024 nan 4.420 nan 0.000 0.269 42 P C -0.079 177.282 177.300 0.101 0.000 1.217 42 P CA -0.131 63.033 63.100 0.106 0.000 0.783 42 P CB 0.673 32.431 31.700 0.098 0.000 0.898 43 R N 0.486 121.012 120.500 0.043 0.000 2.485 43 R HA 0.231 4.587 4.340 0.026 0.000 0.304 43 R C -0.116 176.282 176.300 0.162 0.000 0.934 43 R CA 0.530 56.670 56.100 0.066 0.000 1.102 43 R CB -0.494 29.755 30.300 -0.085 0.000 0.906 43 R HN 0.268 nan 8.270 nan 0.000 0.407 44 V N 5.317 125.337 119.914 0.178 0.000 2.969 44 V HA 0.404 4.540 4.120 0.026 0.000 0.304 44 V C -1.331 174.781 176.094 0.031 0.000 1.192 44 V CA -0.959 61.420 62.300 0.132 0.000 0.962 44 V CB 2.242 34.093 31.823 0.047 0.000 1.045 44 V HN 0.504 nan 8.190 nan 0.000 0.428 45 I N 5.026 125.545 120.570 -0.085 0.000 2.378 45 I HA 0.569 4.755 4.170 0.026 0.000 0.291 45 I C 0.311 176.201 176.117 -0.379 0.000 0.992 45 I CA -0.068 61.064 61.300 -0.280 0.000 1.154 45 I CB 1.607 39.332 38.000 -0.459 0.000 1.315 45 I HN 0.878 nan 8.210 nan 0.000 0.448 46 T N 4.658 118.968 114.554 -0.407 0.000 2.887 46 T HA 0.828 5.193 4.350 0.026 0.000 0.288 46 T C -0.673 173.761 174.700 -0.443 0.000 1.021 46 T CA -0.767 61.088 62.100 -0.409 0.000 1.000 46 T CB 2.009 70.682 68.868 -0.324 0.000 1.034 46 T HN 0.282 nan 8.240 nan 0.000 0.467 47 L N 2.438 123.328 121.223 -0.555 0.000 2.372 47 L HA 0.681 5.036 4.340 0.026 0.000 0.273 47 L C 0.879 177.545 176.870 -0.340 0.000 0.989 47 L CA -0.556 53.870 54.840 -0.689 0.000 0.841 47 L CB 1.658 42.729 42.059 -1.647 0.000 1.225 47 L HN 1.059 nan 8.230 nan 0.000 0.414 48 G N 1.517 110.213 108.800 -0.174 0.000 2.543 48 G HA2 0.292 4.268 3.960 0.026 0.000 0.267 48 G HA3 0.292 4.268 3.960 0.026 0.000 0.267 48 G C 0.719 175.658 174.900 0.064 0.000 1.406 48 G CA -0.486 44.590 45.100 -0.041 0.000 1.048 48 G HN 0.619 nan 8.290 nan 0.000 0.548 49 R N -0.598 119.939 120.500 0.062 0.000 2.127 49 R HA -0.041 4.315 4.340 0.026 0.000 0.238 49 R C 1.594 177.952 176.300 0.097 0.000 1.134 49 R CA 0.939 57.094 56.100 0.092 0.000 0.975 49 R CB -0.009 30.330 30.300 0.064 0.000 0.865 49 R HN 0.182 nan 8.270 nan 0.000 0.447 50 K N -0.152 120.291 120.400 0.071 0.000 2.374 50 K HA 0.226 4.562 4.320 0.026 0.000 0.196 50 K C 0.225 176.870 176.600 0.074 0.000 1.023 50 K CA 0.015 56.341 56.287 0.065 0.000 1.103 50 K CB 0.959 33.485 32.500 0.043 0.000 0.848 50 K HN 0.048 nan 8.250 nan 0.000 0.528 51 A N 1.770 124.647 122.820 0.094 0.000 2.371 51 A HA 0.398 4.734 4.320 0.026 0.000 0.257 51 A C 0.574 178.313 177.584 0.259 0.000 1.089 51 A CA -0.009 52.069 52.037 0.069 0.000 0.794 51 A CB 0.237 19.141 19.000 -0.159 0.000 1.029 51 A HN 0.286 nan 8.150 nan 0.000 0.488 52 T N -1.751 112.922 114.554 0.197 0.000 2.804 52 T HA 0.577 4.943 4.350 0.026 0.000 0.290 52 T C 1.170 176.015 174.700 0.242 0.000 1.099 52 T CA 0.038 62.301 62.100 0.272 0.000 1.011 52 T CB 1.087 70.031 68.868 0.128 0.000 1.291 52 T HN 1.088 nan 8.240 nan 0.000 0.523 53 G N -0.474 108.458 108.800 0.221 0.000 2.479 53 G HA2 -0.152 3.824 3.960 0.026 0.000 0.220 53 G HA3 -0.152 3.824 3.960 0.026 0.000 0.220 53 G C 1.079 176.018 174.900 0.065 0.000 1.115 53 G CA 0.966 46.158 45.100 0.154 0.000 0.757 53 G HN 0.893 nan 8.290 nan 0.000 0.560 54 E N 0.449 120.674 120.200 0.042 0.000 2.265 54 E HA -0.078 4.287 4.350 0.026 0.000 0.196 54 E C 1.890 178.474 176.600 -0.027 0.000 0.996 54 E CA 0.528 56.929 56.400 0.002 0.000 0.832 54 E CB 0.031 29.733 29.700 0.003 0.000 0.756 54 E HN 0.342 nan 8.360 nan 0.000 0.491 55 N N -0.118 118.562 118.700 -0.033 0.000 2.494 55 N HA -0.017 4.739 4.740 0.026 0.000 0.182 55 N C -0.216 175.223 175.510 -0.118 0.000 1.076 55 N CA 0.544 53.545 53.050 -0.081 0.000 0.908 55 N CB 0.328 38.748 38.487 -0.111 0.000 0.967 55 N HN 0.170 nan 8.380 nan 0.000 0.449 56 L N 1.164 122.333 121.223 -0.091 0.000 2.287 56 L HA 0.279 4.635 4.340 0.026 0.000 0.287 56 L C 1.489 178.340 176.870 -0.032 0.000 1.022 56 L CA -0.300 54.501 54.840 -0.064 0.000 0.814 56 L CB 2.311 44.343 42.059 -0.044 0.000 1.217 56 L HN -0.068 nan 8.230 nan 0.000 0.420 57 L N 3.094 124.257 121.223 -0.099 0.000 2.056 57 L HA 0.061 4.417 4.340 0.026 0.000 0.207 57 L C 0.286 176.863 176.870 -0.489 0.000 1.078 57 L CA 1.403 56.009 54.840 -0.389 0.000 0.749 57 L CB 0.216 41.871 42.059 -0.675 0.000 0.901 57 L HN 0.320 nan 8.230 nan 0.000 0.433 58 F N -0.570 119.308 119.950 -0.120 0.000 2.457 58 F HA 0.436 4.979 4.527 0.026 0.000 0.330 58 F C -1.869 173.996 175.800 0.108 0.000 1.069 58 F CA -2.595 55.277 58.000 -0.214 0.000 1.009 58 F CB -0.138 38.402 39.000 -0.766 0.000 1.276 58 F HN -0.196 nan 8.300 nan 0.000 0.492 59 P HA 0.077 nan 4.420 nan 0.000 0.272 59 P C 0.153 177.717 177.300 0.440 0.000 1.230 59 P CA -0.004 63.274 63.100 0.296 0.000 0.788 59 P CB 0.580 32.404 31.700 0.207 0.000 0.949 60 E N 0.634 121.047 120.200 0.354 0.000 2.114 60 E HA -0.235 4.131 4.350 0.026 0.000 0.199 60 E C 1.836 178.647 176.600 0.353 0.000 1.008 60 E CA 2.067 58.681 56.400 0.356 0.000 0.810 60 E CB -0.343 29.474 29.700 0.195 0.000 0.739 60 E HN 0.561 nan 8.360 nan 0.000 0.456 61 S N 0.268 116.111 115.700 0.238 0.000 2.399 61 S HA -0.221 4.265 4.470 0.026 0.000 0.231 61 S C 1.682 176.364 174.600 0.137 0.000 1.022 61 S CA 0.946 59.238 58.200 0.152 0.000 0.983 61 S CB -0.740 62.522 63.200 0.104 0.000 0.803 61 S HN 0.534 nan 8.310 nan 0.000 0.480 62 W N 1.688 122.978 121.300 -0.016 0.000 2.338 62 W HA -0.146 4.529 4.660 0.025 0.000 0.304 62 W C 1.758 178.164 176.519 -0.188 0.000 1.212 62 W CA 1.490 58.718 57.345 -0.195 0.000 1.264 62 W CB -0.489 28.733 29.460 -0.397 0.000 1.142 62 W HN 0.306 nan 8.180 nan 0.000 0.512 63 Y N 0.265 120.708 120.300 0.238 0.000 2.145 63 Y HA -0.200 4.365 4.550 0.026 0.000 0.286 63 Y C 2.643 178.552 175.900 0.016 0.000 1.145 63 Y CA 2.258 60.428 58.100 0.117 0.000 1.148 63 Y CB -0.983 37.521 38.460 0.072 0.000 0.981 63 Y HN -0.135 nan 8.280 nan 0.000 0.507 64 R N -0.253 120.323 120.500 0.126 0.000 2.115 64 R HA -0.163 4.193 4.340 0.026 0.000 0.230 64 R C 1.970 178.222 176.300 -0.079 0.000 1.111 64 R CA 1.401 57.519 56.100 0.031 0.000 0.976 64 R CB -0.239 30.073 30.300 0.019 0.000 0.870 64 R HN 0.236 nan 8.270 nan 0.000 0.445 65 E N 1.097 121.193 120.200 -0.172 0.000 2.274 65 E HA -0.110 4.256 4.350 0.026 0.000 0.194 65 E C 0.133 176.514 176.600 -0.366 0.000 0.996 65 E CA 1.119 57.368 56.400 -0.252 0.000 0.840 65 E CB 0.058 29.590 29.700 -0.280 0.000 0.772 65 E HN 0.240 nan 8.360 nan 0.000 0.491 66 N N -1.122 117.279 118.700 -0.500 0.000 2.338 66 N HA 0.304 5.059 4.740 0.026 0.000 0.251 66 N C -0.048 175.250 175.510 -0.353 0.000 1.199 66 N CA 0.412 53.120 53.050 -0.570 0.000 0.879 66 N CB 1.481 39.229 38.487 -1.231 0.000 1.159 66 N HN 0.183 nan 8.380 nan 0.000 0.514 67 G N -0.282 108.377 108.800 -0.236 0.000 2.157 67 G HA2 -0.257 3.718 3.960 0.026 0.000 0.239 67 G HA3 -0.257 3.718 3.960 0.026 0.000 0.239 67 G C -0.254 174.477 174.900 -0.283 0.000 0.982 67 G CA -0.383 44.564 45.100 -0.255 0.000 0.650 67 G HN 0.236 nan 8.290 nan 0.000 0.527 68 F N 1.191 121.121 119.950 -0.034 0.000 2.425 68 F HA 0.631 5.173 4.527 0.025 0.000 0.331 68 F C 0.863 176.652 175.800 -0.018 0.000 1.085 68 F CA -0.852 57.169 58.000 0.035 0.000 1.028 68 F CB 1.100 40.181 39.000 0.135 0.000 1.177 68 F HN 0.053 nan 8.300 nan 0.000 0.487 69 E N 1.795 122.087 120.200 0.153 0.000 2.314 69 E HA 0.613 4.979 4.350 0.026 0.000 0.262 69 E C -1.276 175.231 176.600 -0.155 0.000 1.093 69 E CA -0.892 55.488 56.400 -0.033 0.000 0.908 69 E CB 2.046 31.762 29.700 0.026 0.000 1.091 69 E HN 0.457 nan 8.360 nan 0.000 0.425 70 L N 2.040 122.970 121.223 -0.488 0.000 2.505 70 L HA 0.434 4.790 4.340 0.026 0.000 0.266 70 L C -1.968 174.465 176.870 -0.727 0.000 0.954 70 L CA -0.441 54.113 54.840 -0.476 0.000 0.852 70 L CB 1.011 42.893 42.059 -0.295 0.000 1.282 70 L HN 0.558 nan 8.230 nan 0.000 0.403 71 Y N 1.946 122.075 120.300 -0.284 0.000 2.504 71 Y HA 0.404 4.970 4.550 0.026 0.000 0.344 71 Y C -1.271 174.455 175.900 -0.290 0.000 1.023 71 Y CA -0.449 57.526 58.100 -0.208 0.000 1.020 71 Y CB 1.807 40.125 38.460 -0.236 0.000 1.282 71 Y HN 0.467 nan 8.280 nan 0.000 0.454 72 W N 3.745 125.062 121.300 0.028 0.000 2.361 72 W HA 0.638 5.315 4.660 0.028 0.000 0.309 72 W C -0.544 175.976 176.519 0.003 0.000 1.122 72 W CA -0.546 56.793 57.345 -0.010 0.000 1.208 72 W CB 1.260 30.709 29.460 -0.018 0.000 1.246 72 W HN 0.339 nan 8.180 nan 0.000 0.490 73 V N -0.349 119.666 119.914 0.170 0.000 3.141 73 V HA 0.523 4.659 4.120 0.026 0.000 0.312 73 V C 0.136 176.315 176.094 0.141 0.000 1.157 73 V CA -1.056 61.336 62.300 0.154 0.000 1.041 73 V CB 2.438 34.330 31.823 0.114 0.000 1.071 73 V HN 0.512 nan 8.190 nan 0.000 0.441 74 E N 0.308 120.620 120.200 0.188 0.000 2.465 74 E HA 0.135 4.501 4.350 0.026 0.000 0.195 74 E C 0.438 177.048 176.600 0.016 0.000 1.028 74 E CA -0.232 56.256 56.400 0.147 0.000 0.899 74 E CB 0.478 30.325 29.700 0.245 0.000 1.032 74 E HN 0.817 nan 8.360 nan 0.000 0.468 75 R N 0.043 120.443 120.500 -0.166 0.000 2.707 75 R HA 0.386 4.742 4.340 0.026 0.000 0.270 75 R C 0.854 177.110 176.300 -0.074 0.000 1.083 75 R CA -0.118 55.858 56.100 -0.208 0.000 1.182 75 R CB 0.138 30.172 30.300 -0.442 0.000 1.084 75 R HN -0.139 nan 8.270 nan 0.000 0.528 76 G N -0.565 108.220 108.800 -0.026 0.000 2.664 76 G HA2 0.402 4.378 3.960 0.026 0.000 0.242 76 G HA3 0.402 4.378 3.960 0.026 0.000 0.242 76 G C 0.286 175.195 174.900 0.015 0.000 1.225 76 G CA -0.085 45.024 45.100 0.015 0.000 0.849 76 G HN 0.959 nan 8.290 nan 0.000 0.581 77 G N 0.854 109.671 108.800 0.029 0.000 2.685 77 G HA2 0.171 4.147 3.960 0.026 0.000 0.387 77 G HA3 0.171 4.147 3.960 0.026 0.000 0.387 77 G C -0.006 174.896 174.900 0.004 0.000 1.324 77 G CA 0.765 45.882 45.100 0.027 0.000 0.878 77 G HN 1.146 nan 8.290 nan 0.000 0.527 78 D N -1.328 119.066 120.400 -0.008 0.000 2.929 78 D HA 0.567 5.223 4.640 0.026 0.000 0.246 78 D C 0.964 177.197 176.300 -0.111 0.000 1.237 78 D CA 0.546 54.519 54.000 -0.045 0.000 1.171 78 D CB -0.378 40.405 40.800 -0.028 0.000 0.933 78 D HN 1.245 nan 8.370 nan 0.000 0.216 79 V N -0.931 118.907 119.914 -0.125 0.000 2.617 79 V HA 0.574 4.710 4.120 0.026 0.000 0.298 79 V C -0.374 175.651 176.094 -0.115 0.000 1.048 79 V CA 0.231 62.416 62.300 -0.191 0.000 0.964 79 V CB 1.203 32.893 31.823 -0.222 0.000 1.004 79 V HN 0.691 nan 8.190 nan 0.000 0.466 80 T N 4.303 118.754 114.554 -0.170 0.000 2.792 80 T HA 0.514 4.880 4.350 0.026 0.000 0.303 80 T C -2.058 172.481 174.700 -0.269 0.000 1.310 80 T CA -0.340 61.691 62.100 -0.116 0.000 1.007 80 T CB 1.514 70.336 68.868 -0.078 0.000 1.335 80 T HN 0.758 nan 8.240 nan 0.000 0.504 81 Y N 2.317 122.330 120.300 -0.478 0.000 2.409 81 Y HA 0.688 5.253 4.550 0.025 0.000 0.343 81 Y C -0.941 174.613 175.900 -0.576 0.000 0.973 81 Y CA -0.730 57.016 58.100 -0.590 0.000 1.064 81 Y CB 1.125 39.091 38.460 -0.823 0.000 1.207 81 Y HN 0.654 nan 8.280 nan 0.000 0.452 82 H N 3.706 122.305 119.070 -0.785 0.000 2.572 82 H HA 0.804 5.375 4.556 0.025 0.000 0.359 82 H C -0.259 174.467 175.328 -1.003 0.000 1.134 82 H CA -0.632 55.013 56.048 -0.672 0.000 1.187 82 H CB 1.878 31.613 29.762 -0.045 0.000 1.597 82 H HN 0.990 nan 8.280 nan 0.000 0.524 83 G N 1.401 109.869 108.800 -0.552 0.000 2.600 83 G HA2 0.347 4.323 3.960 0.026 0.000 0.293 83 G HA3 0.347 4.323 3.960 0.026 0.000 0.293 83 G C -3.185 171.698 174.900 -0.028 0.000 1.408 83 G CA -1.468 43.489 45.100 -0.238 0.000 0.782 83 G HN 0.214 nan 8.290 nan 0.000 0.482 84 P HA 0.287 nan 4.420 nan 0.000 0.264 84 P C 1.002 178.333 177.300 0.053 0.000 1.183 84 P CA 2.049 65.168 63.100 0.032 0.000 0.763 84 P CB 0.960 32.681 31.700 0.035 0.000 0.807 85 G N 1.423 110.243 108.800 0.032 0.000 2.195 85 G HA2 -0.256 3.719 3.960 0.026 0.000 0.246 85 G HA3 -0.256 3.719 3.960 0.026 0.000 0.246 85 G C 0.147 175.078 174.900 0.053 0.000 0.984 85 G CA -0.226 44.901 45.100 0.045 0.000 0.633 85 G HN 0.637 nan 8.290 nan 0.000 0.525 86 Q N 0.314 120.142 119.800 0.047 0.000 2.314 86 Q HA 0.609 4.965 4.340 0.026 0.000 0.259 86 Q C -0.447 175.546 176.000 -0.012 0.000 0.951 86 Q CA -1.000 54.838 55.803 0.058 0.000 0.909 86 Q CB 0.994 29.789 28.738 0.094 0.000 1.236 86 Q HN 0.346 nan 8.270 nan 0.000 0.444 87 L N 5.906 127.133 121.223 0.007 0.000 2.342 87 L HA 0.258 4.614 4.340 0.026 0.000 0.285 87 L C -1.239 175.544 176.870 -0.146 0.000 1.095 87 L CA 0.133 54.945 54.840 -0.047 0.000 0.843 87 L CB 0.835 42.923 42.059 0.048 0.000 1.201 87 L HN 0.391 nan 8.230 nan 0.000 0.445 88 V N 5.060 124.753 119.914 -0.369 0.000 2.465 88 V HA 0.707 4.843 4.120 0.026 0.000 0.279 88 V C 0.778 176.311 176.094 -0.934 0.000 1.045 88 V CA -0.162 61.739 62.300 -0.666 0.000 0.938 88 V CB 1.070 32.402 31.823 -0.818 0.000 0.986 88 V HN 0.915 nan 8.190 nan 0.000 0.467 89 G N 3.629 111.567 108.800 -1.436 0.000 2.530 89 G HA2 0.598 4.574 3.960 0.026 0.000 0.316 89 G HA3 0.598 4.574 3.960 0.026 0.000 0.316 89 G C -1.599 172.715 174.900 -0.977 0.000 1.298 89 G CA -0.294 43.958 45.100 -1.414 0.000 0.948 89 G HN 0.459 nan 8.290 nan 0.000 0.486 90 Y N 2.515 122.586 120.300 -0.382 0.000 2.712 90 Y HA 0.364 4.932 4.550 0.029 0.000 0.328 90 Y C -2.170 173.649 175.900 -0.135 0.000 0.995 90 Y CA -3.504 54.489 58.100 -0.178 0.000 1.283 90 Y CB 1.989 40.383 38.460 -0.110 0.000 1.092 90 Y HN 0.316 nan 8.280 nan 0.000 0.519 91 P HA 0.266 nan 4.420 nan 0.000 0.281 91 P C -0.157 177.102 177.300 -0.069 0.000 1.286 91 P CA 0.112 63.034 63.100 -0.297 0.000 0.772 91 P CB 0.795 32.141 31.700 -0.590 0.000 0.862 92 I N 5.071 125.713 120.570 0.120 0.000 2.377 92 I HA 0.303 4.489 4.170 0.026 0.000 0.282 92 I C -0.390 175.966 176.117 0.398 0.000 1.091 92 I CA -0.336 61.093 61.300 0.214 0.000 1.207 92 I CB -0.177 37.903 38.000 0.134 0.000 1.429 92 I HN 0.121 nan 8.210 nan 0.000 0.491 93 F N 6.425 126.340 119.950 -0.058 0.000 2.532 93 F HA 0.464 5.006 4.527 0.025 0.000 0.321 93 F C -2.148 173.544 175.800 -0.181 0.000 1.089 93 F CA -3.272 54.650 58.000 -0.130 0.000 0.926 93 F CB 1.786 40.676 39.000 -0.183 0.000 1.168 93 F HN 0.188 nan 8.300 nan 0.000 0.459 94 P HA 0.073 nan 4.420 nan 0.000 0.252 94 P C 0.691 177.973 177.300 -0.030 0.000 1.727 94 P CA 0.202 63.278 63.100 -0.041 0.000 1.134 94 P CB 0.168 31.832 31.700 -0.059 0.000 1.876 95 V N 0.036 119.908 119.914 -0.071 0.000 3.235 95 V HA 0.238 4.374 4.120 0.026 0.000 0.259 95 V C 1.323 177.416 176.094 -0.001 0.000 1.133 95 V CA 1.015 63.278 62.300 -0.061 0.000 1.128 95 V CB -1.447 30.225 31.823 -0.250 0.000 0.757 95 V HN 0.569 nan 8.190 nan 0.000 0.469 96 G N 1.665 110.464 108.800 -0.002 0.000 2.556 96 G HA2 -0.377 3.599 3.960 0.026 0.000 0.283 96 G HA3 -0.377 3.599 3.960 0.026 0.000 0.283 96 G C 0.805 175.725 174.900 0.033 0.000 1.177 96 G CA 0.758 45.868 45.100 0.018 0.000 0.978 96 G HN 0.487 nan 8.290 nan 0.000 0.554 97 R N 1.210 121.734 120.500 0.040 0.000 2.254 97 R HA 0.167 4.523 4.340 0.026 0.000 0.195 97 R C 0.755 177.093 176.300 0.063 0.000 0.957 97 R CA 0.672 56.802 56.100 0.049 0.000 1.024 97 R CB 0.173 30.498 30.300 0.041 0.000 0.952 97 R HN 0.590 nan 8.270 nan 0.000 0.484 98 E N 1.437 121.680 120.200 0.071 0.000 2.122 98 E HA 0.038 4.404 4.350 0.026 0.000 0.288 98 E C 0.554 177.242 176.600 0.146 0.000 1.260 98 E CA -0.268 56.188 56.400 0.094 0.000 1.344 98 E CB 0.835 30.587 29.700 0.088 0.000 1.337 98 E HN 0.040 nan 8.360 nan 0.000 0.484 99 V N 1.195 121.196 119.914 0.146 0.000 2.453 99 V HA -0.220 3.916 4.120 0.026 0.000 0.247 99 V C 2.191 178.419 176.094 0.224 0.000 1.048 99 V CA 1.405 63.836 62.300 0.217 0.000 1.049 99 V CB -0.309 31.617 31.823 0.171 0.000 0.672 99 V HN 0.446 nan 8.190 nan 0.000 0.457 100 R N -0.003 120.581 120.500 0.139 0.000 2.081 100 R HA -0.150 4.205 4.340 0.026 0.000 0.235 100 R C 2.555 178.909 176.300 0.090 0.000 1.131 100 R CA 1.678 57.837 56.100 0.098 0.000 0.960 100 R CB -0.411 29.927 30.300 0.063 0.000 0.856 100 R HN 0.416 nan 8.270 nan 0.000 0.436 101 R N 0.189 120.751 120.500 0.104 0.000 2.091 101 R HA -0.188 4.167 4.340 0.026 0.000 0.238 101 R C 2.082 178.455 176.300 0.123 0.000 1.136 101 R CA 1.675 57.823 56.100 0.081 0.000 0.959 101 R CB -0.355 29.994 30.300 0.081 0.000 0.856 101 R HN 0.175 nan 8.270 nan 0.000 0.437 102 F N 1.419 121.409 119.950 0.067 0.000 2.095 102 F HA -0.164 4.381 4.527 0.029 0.000 0.298 102 F C 1.795 177.658 175.800 0.105 0.000 1.104 102 F CA 1.472 59.555 58.000 0.137 0.000 1.232 102 F CB -0.430 38.691 39.000 0.202 0.000 0.987 102 F HN -0.002 nan 8.300 nan 0.000 0.475 103 L N 0.015 121.211 121.223 -0.045 0.000 2.042 103 L HA -0.238 4.118 4.340 0.026 0.000 0.210 103 L C 2.713 179.492 176.870 -0.152 0.000 1.076 103 L CA 1.571 56.322 54.840 -0.148 0.000 0.749 103 L CB -0.656 41.399 42.059 -0.007 0.000 0.893 103 L HN 0.061 nan 8.230 nan 0.000 0.432 104 R N -0.411 120.031 120.500 -0.097 0.000 2.096 104 R HA -0.172 4.184 4.340 0.026 0.000 0.235 104 R C 2.299 178.481 176.300 -0.196 0.000 1.127 104 R CA 1.286 57.319 56.100 -0.113 0.000 0.968 104 R CB -0.252 30.002 30.300 -0.076 0.000 0.861 104 R HN 0.521 nan 8.270 nan 0.000 0.440 105 Q N 0.292 119.932 119.800 -0.267 0.000 2.119 105 Q HA -0.082 4.274 4.340 0.026 0.000 0.201 105 Q C 2.151 177.873 176.000 -0.464 0.000 0.972 105 Q CA 1.134 56.663 55.803 -0.457 0.000 0.847 105 Q CB -0.042 28.230 28.738 -0.776 0.000 0.903 105 Q HN 0.357 nan 8.270 nan 0.000 0.433 106 I N 0.948 121.279 120.570 -0.399 0.000 2.179 106 I HA -0.293 3.892 4.170 0.026 0.000 0.242 106 I C 2.044 177.958 176.117 -0.338 0.000 1.088 106 I CA 1.350 62.411 61.300 -0.400 0.000 1.357 106 I CB -0.290 37.535 38.000 -0.291 0.000 1.051 106 I HN 0.231 nan 8.210 nan 0.000 0.409 107 E N 0.484 120.545 120.200 -0.231 0.000 2.070 107 E HA -0.316 4.050 4.350 0.026 0.000 0.197 107 E C 2.049 178.552 176.600 -0.162 0.000 1.004 107 E CA 1.727 58.035 56.400 -0.154 0.000 0.805 107 E CB -0.128 29.516 29.700 -0.093 0.000 0.744 107 E HN 0.353 nan 8.360 nan 0.000 0.451 108 E N 0.792 120.874 120.200 -0.195 0.000 2.077 108 E HA -0.182 4.184 4.350 0.026 0.000 0.193 108 E C 1.840 178.326 176.600 -0.189 0.000 0.989 108 E CA 1.439 57.736 56.400 -0.172 0.000 0.800 108 E CB -0.251 29.332 29.700 -0.195 0.000 0.746 108 E HN 0.256 nan 8.360 nan 0.000 0.452 109 A N 0.747 123.387 122.820 -0.300 0.000 1.902 109 A HA -0.154 4.182 4.320 0.026 0.000 0.217 109 A C 2.164 179.646 177.584 -0.169 0.000 1.181 109 A CA 1.604 53.468 52.037 -0.289 0.000 0.623 109 A CB -0.612 18.012 19.000 -0.627 0.000 0.818 109 A HN 0.347 nan 8.150 nan 0.000 0.443 110 I N -0.066 120.379 120.570 -0.208 0.000 2.315 110 I HA -0.156 4.030 4.170 0.026 0.000 0.248 110 I C 2.491 178.584 176.117 -0.041 0.000 1.117 110 I CA 1.041 62.262 61.300 -0.132 0.000 1.404 110 I CB -1.409 36.484 38.000 -0.178 0.000 1.071 110 I HN 0.127 nan 8.210 nan 0.000 0.419 111 V N 1.179 121.069 119.914 -0.040 0.000 2.332 111 V HA -0.266 3.870 4.120 0.026 0.000 0.248 111 V C 2.714 178.818 176.094 0.016 0.000 1.055 111 V CA 1.699 64.004 62.300 0.009 0.000 1.038 111 V CB -0.720 31.110 31.823 0.012 0.000 0.651 111 V HN 0.381 nan 8.190 nan 0.000 0.450 112 R N -0.555 119.939 120.500 -0.009 0.000 2.081 112 R HA -0.114 4.241 4.340 0.026 0.000 0.235 112 R C 2.252 178.574 176.300 0.037 0.000 1.131 112 R CA 1.407 57.510 56.100 0.005 0.000 0.960 112 R CB -0.569 29.724 30.300 -0.012 0.000 0.856 112 R HN 0.411 nan 8.270 nan 0.000 0.436 113 V N 1.146 121.095 119.914 0.058 0.000 2.287 113 V HA -0.275 3.861 4.120 0.026 0.000 0.248 113 V C 2.484 178.704 176.094 0.210 0.000 1.053 113 V CA 2.060 64.436 62.300 0.127 0.000 1.027 113 V CB -0.773 31.140 31.823 0.150 0.000 0.646 113 V HN 0.419 nan 8.190 nan 0.000 0.447 114 A N -0.034 122.886 122.820 0.166 0.000 1.902 114 A HA -0.132 4.204 4.320 0.026 0.000 0.217 114 A C 2.423 180.110 177.584 0.170 0.000 1.181 114 A CA 2.120 54.272 52.037 0.192 0.000 0.623 114 A CB -0.817 18.250 19.000 0.112 0.000 0.818 114 A HN 0.596 nan 8.150 nan 0.000 0.443 115 A N -0.480 122.397 122.820 0.096 0.000 1.972 115 A HA 0.102 4.438 4.320 0.026 0.000 0.219 115 A C 2.362 179.965 177.584 0.032 0.000 1.169 115 A CA 1.842 53.913 52.037 0.057 0.000 0.635 115 A CB -1.340 17.677 19.000 0.029 0.000 0.810 115 A HN 0.791 nan 8.150 nan 0.000 0.446 116 G N -2.087 106.714 108.800 0.000 0.000 2.470 116 G HA2 -0.174 3.802 3.960 0.026 0.000 0.220 116 G HA3 -0.174 3.802 3.960 0.026 0.000 0.220 116 G C 1.151 175.908 174.900 -0.239 0.000 1.121 116 G CA 1.023 46.045 45.100 -0.130 0.000 0.766 116 G HN 0.627 nan 8.290 nan 0.000 0.553 117 Y N -0.015 120.300 120.300 0.024 0.000 2.468 117 Y HA 0.350 4.910 4.550 0.017 0.000 0.268 117 Y C 1.961 177.873 175.900 0.020 0.000 1.177 117 Y CA -0.000 58.114 58.100 0.024 0.000 1.265 117 Y CB 0.504 38.980 38.460 0.027 0.000 1.103 117 Y HN 0.244 nan 8.280 nan 0.000 0.522 118 G N 1.077 109.944 108.800 0.111 0.000 2.147 118 G HA2 -0.301 3.675 3.960 0.026 0.000 0.244 118 G HA3 -0.301 3.675 3.960 0.026 0.000 0.244 118 G C -0.108 174.841 174.900 0.081 0.000 1.005 118 G CA 0.055 45.201 45.100 0.076 0.000 0.713 118 G HN 0.337 nan 8.290 nan 0.000 0.515 119 I N 1.008 121.641 120.570 0.105 0.000 2.354 119 I HA 0.457 4.643 4.170 0.026 0.000 0.292 119 I C 0.559 176.718 176.117 0.070 0.000 0.989 119 I CA -0.650 60.701 61.300 0.086 0.000 1.188 119 I CB 2.025 40.084 38.000 0.099 0.000 1.342 119 I HN 0.102 nan 8.210 nan 0.000 0.457 120 S N 5.591 121.320 115.700 0.048 0.000 2.411 120 S HA 0.711 5.197 4.470 0.026 0.000 0.294 120 S C -0.244 174.394 174.600 0.064 0.000 1.115 120 S CA -0.458 57.762 58.200 0.032 0.000 1.071 120 S CB 0.171 63.364 63.200 -0.012 0.000 0.967 120 S HN 0.667 nan 8.310 nan 0.000 0.488 121 A N 4.181 127.064 122.820 0.106 0.000 2.354 121 A HA 0.907 5.243 4.320 0.026 0.000 0.321 121 A C -1.259 176.505 177.584 0.300 0.000 1.125 121 A CA -0.737 51.423 52.037 0.205 0.000 0.799 121 A CB 1.034 20.124 19.000 0.151 0.000 1.293 121 A HN 1.138 nan 8.150 nan 0.000 0.452 122 Y N -1.792 118.566 120.300 0.097 0.000 2.571 122 Y HA 0.678 5.243 4.550 0.025 0.000 0.341 122 Y C -2.962 173.017 175.900 0.132 0.000 1.076 122 Y CA -3.100 55.046 58.100 0.076 0.000 1.029 122 Y CB 0.417 38.901 38.460 0.040 0.000 1.308 122 Y HN 0.342 nan 8.280 nan 0.000 0.461 123 P HA -0.022 nan 4.420 nan 0.000 0.220 123 P C -0.084 177.073 177.300 -0.239 0.000 1.148 123 P CA 2.880 65.960 63.100 -0.033 0.000 0.803 123 P CB -0.070 31.613 31.700 -0.028 0.000 0.782 124 T N -5.575 108.615 114.554 -0.606 0.000 0.541 124 T HA -0.086 4.280 4.350 0.026 0.000 0.774 124 T C -2.173 172.289 174.700 -0.396 0.000 0.992 124 T CA -0.053 61.572 62.100 -0.792 0.000 4.077 124 T CB -2.195 66.023 68.868 -1.084 0.000 2.303 124 T HN -0.046 nan 8.240 nan 0.000 0.398 125 P HA 0.192 nan 4.420 nan 0.000 0.221 125 P C 1.492 178.635 177.300 -0.263 0.000 1.150 125 P CA 1.443 64.406 63.100 -0.228 0.000 0.800 125 P CB -0.323 31.271 31.700 -0.177 0.000 0.787 126 G N -3.456 105.072 108.800 -0.454 0.000 2.944 126 G HA2 0.093 4.069 3.960 0.026 0.000 0.223 126 G HA3 0.093 4.069 3.960 0.026 0.000 0.223 126 G C -0.483 174.281 174.900 -0.227 0.000 1.071 126 G CA 0.133 45.000 45.100 -0.390 0.000 0.806 126 G HN 0.095 nan 8.290 nan 0.000 0.538 127 Y N 0.890 121.040 120.300 -0.250 0.000 2.350 127 Y HA 0.738 5.302 4.550 0.024 0.000 0.338 127 Y C 0.523 176.452 175.900 0.049 0.000 0.961 127 Y CA -2.224 55.770 58.100 -0.177 0.000 1.100 127 Y CB 1.081 39.211 38.460 -0.549 0.000 1.179 127 Y HN 0.117 nan 8.280 nan 0.000 0.454 128 A N 2.026 125.020 122.820 0.290 0.000 2.507 128 A HA 0.538 4.874 4.320 0.026 0.000 0.235 128 A C 0.971 178.783 177.584 0.379 0.000 1.070 128 A CA 0.917 53.102 52.037 0.248 0.000 0.768 128 A CB -0.706 18.397 19.000 0.172 0.000 1.011 128 A HN 1.690 nan 8.150 nan 0.000 0.502 129 G N -1.091 107.845 108.800 0.227 0.000 2.728 129 G HA2 0.177 4.153 3.960 0.026 0.000 0.294 129 G HA3 0.177 4.153 3.960 0.026 0.000 0.294 129 G C -0.636 174.361 174.900 0.162 0.000 1.342 129 G CA -0.397 44.782 45.100 0.132 0.000 0.866 129 G HN 1.722 nan 8.290 nan 0.000 0.534 130 V N 0.178 120.073 119.914 -0.033 0.000 2.495 130 V HA 0.772 4.908 4.120 0.026 0.000 0.298 130 V C -0.481 175.535 176.094 -0.130 0.000 1.031 130 V CA -0.328 61.993 62.300 0.036 0.000 0.871 130 V CB 1.634 33.461 31.823 0.007 0.000 0.988 130 V HN 0.711 nan 8.190 nan 0.000 0.432 131 W N 2.619 123.925 121.300 0.011 0.000 2.781 131 W HA 0.743 5.418 4.660 0.024 0.000 0.345 131 W C -0.724 175.917 176.519 0.203 0.000 1.085 131 W CA -0.792 56.596 57.345 0.072 0.000 1.198 131 W CB 1.878 31.352 29.460 0.022 0.000 1.423 131 W HN 0.242 nan 8.180 nan 0.000 0.532 132 V N 3.619 123.748 119.914 0.357 0.000 2.349 132 V HA 0.642 4.778 4.120 0.026 0.000 0.284 132 V C 0.757 177.027 176.094 0.294 0.000 1.014 132 V CA 0.083 62.549 62.300 0.278 0.000 0.826 132 V CB 0.460 32.365 31.823 0.137 0.000 1.009 132 V HN 0.982 nan 8.190 nan 0.000 0.431 133 G N 5.107 114.094 108.800 0.310 0.000 2.622 133 G HA2 -0.323 3.653 3.960 0.026 0.000 0.307 133 G HA3 -0.323 3.653 3.960 0.026 0.000 0.307 133 G C 0.779 175.906 174.900 0.378 0.000 1.226 133 G CA 0.778 46.036 45.100 0.264 0.000 0.997 133 G HN 0.972 nan 8.290 nan 0.000 0.551 134 E N 0.765 121.133 120.200 0.280 0.000 2.489 134 E HA 0.230 4.596 4.350 0.026 0.000 0.193 134 E C -0.489 176.381 176.600 0.449 0.000 1.057 134 E CA 0.501 57.079 56.400 0.297 0.000 0.866 134 E CB 0.135 29.935 29.700 0.166 0.000 0.916 134 E HN 0.428 nan 8.360 nan 0.000 0.500 135 D N 1.769 122.423 120.400 0.423 0.000 2.350 135 D HA 0.172 4.827 4.640 0.026 0.000 0.245 135 D C -0.989 175.282 176.300 -0.048 0.000 1.036 135 D CA -0.539 53.585 54.000 0.207 0.000 0.848 135 D CB 1.881 42.713 40.800 0.054 0.000 1.307 135 D HN -0.034 nan 8.370 nan 0.000 0.469 136 K N 2.138 122.130 120.400 -0.679 0.000 2.285 136 K HA 0.114 4.450 4.320 0.026 0.000 0.286 136 K C 0.662 176.895 176.600 -0.612 0.000 1.072 136 K CA -0.431 55.098 56.287 -1.263 0.000 0.913 136 K CB 0.839 32.342 32.500 -1.661 0.000 1.067 136 K HN 0.218 nan 8.250 nan 0.000 0.479 137 L N 4.917 125.885 121.223 -0.427 0.000 2.202 137 L HA 0.156 4.512 4.340 0.026 0.000 0.205 137 L C -0.080 176.698 176.870 -0.153 0.000 1.083 137 L CA 0.980 55.696 54.840 -0.207 0.000 0.790 137 L CB 0.449 42.452 42.059 -0.095 0.000 0.942 137 L HN 0.697 nan 8.230 nan 0.000 0.452 138 C N 0.640 119.827 119.300 -0.188 0.000 2.607 138 C HA 0.796 5.272 4.460 0.026 0.000 0.350 138 C C 0.211 175.163 174.990 -0.063 0.000 1.101 138 C CA -0.793 58.197 59.018 -0.047 0.000 1.282 138 C CB -0.005 27.738 27.740 0.006 0.000 1.825 138 C HN 0.540 nan 8.230 nan 0.000 0.460 139 A N 5.871 128.714 122.820 0.038 0.000 2.340 139 A HA 0.839 5.175 4.320 0.026 0.000 0.268 139 A C -0.648 177.036 177.584 0.167 0.000 1.100 139 A CA -0.250 51.831 52.037 0.074 0.000 0.803 139 A CB 0.353 19.432 19.000 0.132 0.000 1.043 139 A HN 0.883 nan 8.150 nan 0.000 0.488 140 I N 0.959 121.617 120.570 0.148 0.000 2.534 140 I HA 0.598 4.784 4.170 0.026 0.000 0.288 140 I C 0.197 176.402 176.117 0.148 0.000 1.077 140 I CA -0.256 61.150 61.300 0.176 0.000 1.051 140 I CB 2.626 40.700 38.000 0.124 0.000 1.234 140 I HN 0.785 nan 8.210 nan 0.000 0.425 141 G N 5.533 114.433 108.800 0.166 0.000 2.659 141 G HA2 0.577 4.553 3.960 0.026 0.000 0.291 141 G HA3 0.577 4.553 3.960 0.026 0.000 0.291 141 G C -1.310 173.669 174.900 0.132 0.000 1.379 141 G CA -0.497 44.673 45.100 0.118 0.000 1.254 141 G HN 0.537 nan 8.290 nan 0.000 0.590 142 V N -0.251 119.729 119.914 0.110 0.000 3.113 142 V HA 1.028 5.163 4.120 0.026 0.000 0.316 142 V C 0.089 176.168 176.094 -0.024 0.000 1.125 142 V CA -0.726 61.644 62.300 0.117 0.000 1.026 142 V CB 1.646 33.621 31.823 0.254 0.000 1.080 142 V HN 1.818 nan 8.190 nan 0.000 0.444 143 A N 1.257 123.944 122.820 -0.222 0.000 2.454 143 A HA 0.943 5.279 4.320 0.026 0.000 0.302 143 A C -1.056 176.366 177.584 -0.269 0.000 1.079 143 A CA -0.710 51.099 52.037 -0.380 0.000 0.731 143 A CB 2.100 20.584 19.000 -0.859 0.000 1.299 143 A HN 1.542 nan 8.150 nan 0.000 0.413 144 V N 1.431 121.330 119.914 -0.024 0.000 2.577 144 V HA 0.622 4.758 4.120 0.026 0.000 0.303 144 V C -0.345 175.888 176.094 0.232 0.000 1.042 144 V CA -0.608 61.777 62.300 0.142 0.000 0.872 144 V CB 1.742 33.627 31.823 0.105 0.000 0.998 144 V HN 0.951 nan 8.190 nan 0.000 0.423 145 K N 2.986 123.606 120.400 0.367 0.000 2.482 145 K HA 0.486 4.822 4.320 0.026 0.000 0.251 145 K C -0.045 176.734 176.600 0.298 0.000 0.936 145 K CA -0.460 56.008 56.287 0.302 0.000 0.791 145 K CB 1.657 34.311 32.500 0.256 0.000 1.213 145 K HN 0.762 nan 8.250 nan 0.000 0.428 146 E N 2.101 122.401 120.200 0.168 0.000 2.440 146 E HA -0.273 4.093 4.350 0.026 0.000 0.246 146 E C 0.415 177.050 176.600 0.057 0.000 1.165 146 E CA 0.759 57.215 56.400 0.095 0.000 0.726 146 E CB -1.553 28.193 29.700 0.076 0.000 1.271 146 E HN 1.146 nan 8.360 nan 0.000 0.397 147 G N -1.545 107.301 108.800 0.076 0.000 2.162 147 G HA2 -0.335 3.641 3.960 0.026 0.000 0.260 147 G HA3 -0.335 3.641 3.960 0.026 0.000 0.260 147 G C 0.217 175.129 174.900 0.019 0.000 0.976 147 G CA 0.306 45.429 45.100 0.039 0.000 0.655 147 G HN 0.392 nan 8.290 nan 0.000 0.533 148 V N 1.232 121.187 119.914 0.069 0.000 2.604 148 V HA 0.722 4.858 4.120 0.026 0.000 0.305 148 V C 0.748 177.001 176.094 0.265 0.000 1.043 148 V CA -0.246 62.077 62.300 0.037 0.000 0.888 148 V CB 1.878 33.543 31.823 -0.263 0.000 0.995 148 V HN 0.893 nan 8.190 nan 0.000 0.429 149 S N 4.482 120.258 115.700 0.126 0.000 2.617 149 S HA 0.833 5.319 4.470 0.026 0.000 0.269 149 S C -0.586 174.258 174.600 0.408 0.000 1.292 149 S CA -0.359 57.938 58.200 0.162 0.000 1.010 149 S CB 1.103 64.214 63.200 -0.149 0.000 0.944 149 S HN 0.866 nan 8.310 nan 0.000 0.536 150 F N -2.681 117.316 119.950 0.078 0.000 3.016 150 F HA 0.639 5.182 4.527 0.026 0.000 0.324 150 F C 0.276 176.081 175.800 0.008 0.000 1.196 150 F CA -1.376 56.584 58.000 -0.066 0.000 0.929 150 F CB 0.103 38.916 39.000 -0.311 0.000 1.440 150 F HN 0.714 nan 8.300 nan 0.000 0.505 151 H N -0.240 118.771 119.070 -0.098 0.000 1.452 151 H HA 0.032 4.603 4.556 0.026 0.000 0.090 151 H C 0.485 175.968 175.328 0.258 0.000 2.786 151 H CA 1.206 57.210 56.048 -0.075 0.000 1.901 151 H CB -1.617 28.107 29.762 -0.062 0.000 2.257 151 H HN 1.670 nan 8.280 nan 0.000 0.961 152 G N -0.308 108.758 108.800 0.443 0.000 2.341 152 G HA2 0.335 4.311 3.960 0.026 0.000 0.059 152 G HA3 0.335 4.311 3.960 0.026 0.000 0.059 152 G C -1.254 173.844 174.900 0.329 0.000 0.897 152 G CA 0.291 45.604 45.100 0.356 0.000 1.142 152 G HN 0.961 nan 8.290 nan 0.000 0.433 153 F N -0.388 119.659 119.950 0.161 0.000 2.629 153 F HA 0.936 5.481 4.527 0.030 0.000 0.316 153 F C -0.282 175.558 175.800 0.067 0.000 1.081 153 F CA -1.210 56.856 58.000 0.110 0.000 0.954 153 F CB 2.070 41.125 39.000 0.092 0.000 1.337 153 F HN 1.188 nan 8.300 nan 0.000 0.474 154 A N 2.990 126.004 122.820 0.324 0.000 2.651 154 A HA 0.611 4.947 4.320 0.026 0.000 0.290 154 A C -2.020 175.730 177.584 0.277 0.000 1.185 154 A CA -0.483 51.683 52.037 0.215 0.000 0.746 154 A CB 0.695 19.885 19.000 0.315 0.000 1.213 154 A HN 0.919 nan 8.150 nan 0.000 0.429 155 L N 2.549 123.950 121.223 0.297 0.000 2.265 155 L HA 0.398 4.753 4.340 0.026 0.000 0.288 155 L C -0.552 176.401 176.870 0.138 0.000 1.058 155 L CA -0.229 54.739 54.840 0.214 0.000 0.809 155 L CB 0.514 42.722 42.059 0.247 0.000 1.179 155 L HN 0.571 nan 8.230 nan 0.000 0.429 156 N N 4.511 123.273 118.700 0.103 0.000 2.399 156 N HA 0.099 4.855 4.740 0.026 0.000 0.259 156 N C 0.594 176.130 175.510 0.043 0.000 1.160 156 N CA -0.042 53.069 53.050 0.102 0.000 0.946 156 N CB 1.636 40.182 38.487 0.098 0.000 1.156 156 N HN 0.554 nan 8.380 nan 0.000 0.489 157 V N 3.322 123.261 119.914 0.043 0.000 2.543 157 V HA 0.028 4.164 4.120 0.026 0.000 0.232 157 V C 0.862 176.956 176.094 -0.000 0.000 1.087 157 V CA 0.987 63.282 62.300 -0.007 0.000 1.113 157 V CB -0.121 31.703 31.823 0.002 0.000 0.779 157 V HN 0.618 nan 8.190 nan 0.000 0.495 158 N N -0.597 118.121 118.700 0.030 0.000 2.351 158 N HA 0.179 4.935 4.740 0.026 0.000 0.254 158 N C -0.334 175.222 175.510 0.078 0.000 1.241 158 N CA -0.116 52.958 53.050 0.040 0.000 0.883 158 N CB 0.664 39.168 38.487 0.029 0.000 1.202 158 N HN 0.302 nan 8.380 nan 0.000 0.512 159 T N 0.522 115.146 114.554 0.117 0.000 2.937 159 T HA -0.094 4.272 4.350 0.026 0.000 0.316 159 T C 0.212 175.025 174.700 0.189 0.000 1.079 159 T CA 0.278 62.494 62.100 0.193 0.000 1.131 159 T CB 0.648 69.695 68.868 0.298 0.000 1.000 159 T HN 0.097 nan 8.240 nan 0.000 0.549 160 D N 2.284 122.808 120.400 0.207 0.000 2.416 160 D HA 0.077 4.733 4.640 0.026 0.000 0.240 160 D C 1.120 177.524 176.300 0.174 0.000 1.250 160 D CA -0.132 53.959 54.000 0.152 0.000 0.967 160 D CB -0.123 40.743 40.800 0.110 0.000 1.059 160 D HN 0.454 nan 8.370 nan 0.000 0.512 161 L N 2.860 124.202 121.223 0.197 0.000 2.265 161 L HA -0.135 4.221 4.340 0.026 0.000 0.215 161 L C 1.909 178.907 176.870 0.213 0.000 1.117 161 L CA 0.429 55.441 54.840 0.286 0.000 0.782 161 L CB -0.277 41.883 42.059 0.168 0.000 0.914 161 L HN 0.356 nan 8.230 nan 0.000 0.441 162 N N 0.044 118.806 118.700 0.103 0.000 2.364 162 N HA -0.176 4.580 4.740 0.026 0.000 0.183 162 N C 1.080 176.604 175.510 0.023 0.000 1.022 162 N CA 1.115 54.205 53.050 0.068 0.000 0.883 162 N CB -0.192 38.329 38.487 0.056 0.000 0.965 162 N HN 0.368 nan 8.380 nan 0.000 0.438 163 D N 0.035 120.362 120.400 -0.121 0.000 2.312 163 D HA -0.025 4.630 4.640 0.026 0.000 0.211 163 D C 1.313 177.348 176.300 -0.442 0.000 0.964 163 D CA 0.307 54.098 54.000 -0.348 0.000 0.877 163 D CB -0.221 40.023 40.800 -0.928 0.000 0.924 163 D HN 0.230 nan 8.370 nan 0.000 0.515 164 F N 0.709 120.501 119.950 -0.263 0.000 2.502 164 F HA -0.063 4.480 4.527 0.027 0.000 0.298 164 F C 2.380 178.129 175.800 -0.086 0.000 1.111 164 F CA 0.750 58.666 58.000 -0.141 0.000 1.445 164 F CB -0.332 38.630 39.000 -0.064 0.000 1.081 164 F HN -0.113 nan 8.300 nan 0.000 0.558 165 T N -0.488 114.125 114.554 0.097 0.000 2.915 165 T HA -0.127 4.239 4.350 0.026 0.000 0.269 165 T C 2.137 176.834 174.700 -0.006 0.000 1.071 165 T CA 1.437 63.565 62.100 0.046 0.000 1.132 165 T CB -0.549 68.343 68.868 0.040 0.000 0.878 165 T HN 0.283 nan 8.240 nan 0.000 0.479 166 V N 0.338 120.259 119.914 0.011 0.000 3.380 166 V HA 0.317 4.452 4.120 0.026 0.000 0.268 166 V C 0.821 176.912 176.094 -0.004 0.000 1.168 166 V CA -0.099 62.197 62.300 -0.007 0.000 1.156 166 V CB -1.366 30.543 31.823 0.143 0.000 0.785 166 V HN 0.596 nan 8.190 nan 0.000 0.487 167 I N -2.185 118.365 120.570 -0.034 0.000 2.693 167 I HA 0.779 4.964 4.170 0.026 0.000 0.303 167 I C -0.751 175.334 176.117 -0.054 0.000 1.025 167 I CA -1.197 60.059 61.300 -0.073 0.000 1.086 167 I CB 2.337 40.263 38.000 -0.123 0.000 1.268 167 I HN -0.220 nan 8.210 nan 0.000 0.440 168 V N 3.832 123.702 119.914 -0.075 0.000 2.320 168 V HA 0.364 4.499 4.120 0.026 0.000 0.268 168 V C -2.364 173.700 176.094 -0.049 0.000 1.021 168 V CA -1.438 60.824 62.300 -0.063 0.000 0.813 168 V CB 0.641 32.414 31.823 -0.084 0.000 1.054 168 V HN 0.658 nan 8.190 nan 0.000 0.444 169 P HA 0.081 nan 4.420 nan 0.000 0.267 169 P C -0.205 177.081 177.300 -0.024 0.000 1.200 169 P CA 0.170 63.258 63.100 -0.020 0.000 0.772 169 P CB 0.576 32.276 31.700 -0.000 0.000 0.855 170 C N 2.558 121.848 119.300 -0.017 0.000 2.470 170 C HA 0.893 5.368 4.460 0.026 0.000 0.341 170 C C 0.757 175.743 174.990 -0.007 0.000 1.190 170 C CA 1.124 60.134 59.018 -0.013 0.000 1.904 170 C CB -0.057 27.679 27.740 -0.006 0.000 2.354 170 C HN 0.966 nan 8.230 nan 0.000 0.509 171 G N 2.886 111.680 108.800 -0.009 0.000 2.627 171 G HA2 -0.087 3.888 3.960 0.026 0.000 0.214 171 G HA3 -0.087 3.888 3.960 0.026 0.000 0.214 171 G C -0.997 173.890 174.900 -0.022 0.000 1.331 171 G CA -0.327 44.771 45.100 -0.002 0.000 0.891 171 G HN 1.076 nan 8.290 nan 0.000 0.539 172 L N 1.255 122.478 121.223 0.000 0.000 2.410 172 L HA 0.555 4.911 4.340 0.026 0.000 0.273 172 L C 0.908 177.648 176.870 -0.217 0.000 1.144 172 L CA 0.310 55.146 54.840 -0.007 0.000 0.863 172 L CB 0.562 42.708 42.059 0.144 0.000 1.140 172 L HN 0.905 nan 8.230 nan 0.000 0.463 173 K N 1.470 121.495 120.400 -0.625 0.000 2.578 173 K HA 0.620 4.955 4.320 0.026 0.000 0.287 173 K C -0.219 175.550 176.600 -1.385 0.000 1.010 173 K CA -0.847 54.778 56.287 -1.102 0.000 0.889 173 K CB 1.126 33.451 32.500 -0.292 0.000 1.514 173 K HN 0.406 nan 8.250 nan 0.000 0.424 174 G N 0.875 108.861 108.800 -1.358 0.000 2.514 174 G HA2 0.155 4.131 3.960 0.026 0.000 0.245 174 G HA3 0.155 4.131 3.960 0.026 0.000 0.245 174 G C 0.037 174.890 174.900 -0.078 0.000 1.488 174 G CA -0.359 44.427 45.100 -0.523 0.000 1.063 174 G HN 0.609 nan 8.290 nan 0.000 0.557 175 K N -0.980 119.474 120.400 0.090 0.000 2.287 175 K HA 0.289 4.625 4.320 0.026 0.000 0.199 175 K C 1.133 177.769 176.600 0.060 0.000 1.061 175 K CA 0.637 56.957 56.287 0.054 0.000 0.976 175 K CB 0.611 33.138 32.500 0.046 0.000 0.898 175 K HN 0.479 nan 8.250 nan 0.000 0.492 176 G N 0.447 109.304 108.800 0.095 0.000 3.058 176 G HA2 0.517 4.493 3.960 0.026 0.000 0.282 176 G HA3 0.517 4.493 3.960 0.026 0.000 0.282 176 G C -1.401 173.425 174.900 -0.122 0.000 1.248 176 G CA -0.421 44.674 45.100 -0.008 0.000 0.822 176 G HN -0.014 nan 8.290 nan 0.000 0.579 177 V N -3.077 116.713 119.914 -0.208 0.000 2.962 177 V HA 0.938 5.074 4.120 0.026 0.000 0.313 177 V C -0.373 175.592 176.094 -0.214 0.000 1.099 177 V CA -0.291 61.786 62.300 -0.371 0.000 0.971 177 V CB 1.331 32.724 31.823 -0.717 0.000 1.028 177 V HN 1.107 nan 8.190 nan 0.000 0.430 178 T N 1.078 115.509 114.554 -0.204 0.000 2.787 178 T HA 0.847 5.213 4.350 0.026 0.000 0.297 178 T C -0.658 173.998 174.700 -0.073 0.000 1.221 178 T CA 0.320 62.363 62.100 -0.095 0.000 1.006 178 T CB 1.910 70.746 68.868 -0.052 0.000 1.328 178 T HN 1.984 nan 8.240 nan 0.000 0.509 179 S N 0.541 116.221 115.700 -0.033 0.000 2.618 179 S HA 0.532 5.017 4.470 0.026 0.000 0.277 179 S C 1.055 175.627 174.600 -0.048 0.000 1.138 179 S CA -0.945 57.242 58.200 -0.022 0.000 0.844 179 S CB 0.850 64.062 63.200 0.019 0.000 1.127 179 S HN 0.635 nan 8.310 nan 0.000 0.474 180 L N 0.873 122.043 121.223 -0.088 0.000 2.042 180 L HA -0.098 4.257 4.340 0.026 0.000 0.210 180 L C 2.888 179.690 176.870 -0.114 0.000 1.076 180 L CA 2.099 56.839 54.840 -0.167 0.000 0.749 180 L CB -0.571 41.281 42.059 -0.344 0.000 0.893 180 L HN 0.968 nan 8.230 nan 0.000 0.432 181 E N 0.859 121.017 120.200 -0.070 0.000 2.058 181 E HA -0.305 4.061 4.350 0.026 0.000 0.194 181 E C 2.254 178.845 176.600 -0.014 0.000 0.997 181 E CA 1.602 57.983 56.400 -0.033 0.000 0.801 181 E CB 0.033 29.729 29.700 -0.006 0.000 0.746 181 E HN 0.339 nan 8.360 nan 0.000 0.450 182 K N 0.262 120.657 120.400 -0.008 0.000 2.057 182 K HA -0.122 4.214 4.320 0.026 0.000 0.206 182 K C 2.292 178.892 176.600 0.000 0.000 1.050 182 K CA 1.094 57.383 56.287 0.002 0.000 0.935 182 K CB -0.055 32.449 32.500 0.006 0.000 0.715 182 K HN 0.187 nan 8.250 nan 0.000 0.439 183 L N 0.628 121.845 121.223 -0.009 0.000 2.156 183 L HA -0.118 4.238 4.340 0.026 0.000 0.208 183 L C 1.997 178.871 176.870 0.005 0.000 1.095 183 L CA 0.828 55.667 54.840 -0.000 0.000 0.770 183 L CB -0.083 41.973 42.059 -0.004 0.000 0.914 183 L HN 0.196 nan 8.230 nan 0.000 0.439 184 L N -1.217 120.003 121.223 -0.005 0.000 2.554 184 L HA 0.262 4.617 4.340 0.026 0.000 0.225 184 L C 1.428 178.307 176.870 0.015 0.000 1.104 184 L CA 0.486 55.332 54.840 0.010 0.000 0.866 184 L CB -0.042 42.019 42.059 0.004 0.000 1.047 184 L HN 0.383 nan 8.230 nan 0.000 0.468 185 G N 1.784 110.590 108.800 0.009 0.000 2.143 185 G HA2 -0.279 3.697 3.960 0.026 0.000 0.248 185 G HA3 -0.279 3.697 3.960 0.026 0.000 0.248 185 G C 0.208 175.117 174.900 0.014 0.000 0.991 185 G CA 0.491 45.599 45.100 0.014 0.000 0.689 185 G HN 0.551 nan 8.290 nan 0.000 0.522 186 R N -1.825 118.682 120.500 0.011 0.000 2.687 186 R HA 0.591 4.947 4.340 0.026 0.000 0.265 186 R C -0.543 175.761 176.300 0.007 0.000 1.048 186 R CA -1.240 54.868 56.100 0.014 0.000 0.884 186 R CB 0.903 31.216 30.300 0.022 0.000 1.258 186 R HN 0.087 nan 8.270 nan 0.000 0.469 187 K N 1.059 121.466 120.400 0.011 0.000 2.355 187 K HA 0.255 4.591 4.320 0.026 0.000 0.270 187 K C -0.481 176.125 176.600 0.010 0.000 1.003 187 K CA -0.318 55.973 56.287 0.008 0.000 0.957 187 K CB 1.159 33.669 32.500 0.016 0.000 0.939 187 K HN 0.260 nan 8.250 nan 0.000 0.482 188 V N 4.670 124.582 119.914 -0.003 0.000 2.459 188 V HA 0.210 4.346 4.120 0.026 0.000 0.295 188 V C -2.246 173.869 176.094 0.035 0.000 1.029 188 V CA -2.299 60.009 62.300 0.013 0.000 0.874 188 V CB 1.504 33.278 31.823 -0.081 0.000 0.985 188 V HN 0.674 nan 8.190 nan 0.000 0.438 189 P HA 0.094 nan 4.420 nan 0.000 0.267 189 P C 0.640 177.974 177.300 0.057 0.000 1.209 189 P CA -0.172 62.960 63.100 0.053 0.000 0.763 189 P CB 0.521 32.256 31.700 0.058 0.000 0.816 190 M N 3.828 123.451 119.600 0.038 0.000 2.149 190 M HA -0.205 4.291 4.480 0.026 0.000 0.261 190 M C 1.755 178.081 176.300 0.042 0.000 1.064 190 M CA 1.815 57.136 55.300 0.034 0.000 1.102 190 M CB -0.932 31.676 32.600 0.014 0.000 1.369 190 M HN 0.471 nan 8.290 nan 0.000 0.408 191 E N -0.501 119.721 120.200 0.037 0.000 2.118 191 E HA -0.281 4.085 4.350 0.026 0.000 0.195 191 E C 1.961 178.595 176.600 0.058 0.000 0.992 191 E CA 1.641 58.062 56.400 0.036 0.000 0.804 191 E CB -0.255 29.461 29.700 0.027 0.000 0.741 191 E HN 0.774 nan 8.360 nan 0.000 0.458 192 E N -0.110 120.136 120.200 0.077 0.000 2.072 192 E HA -0.177 4.189 4.350 0.026 0.000 0.191 192 E C 1.980 178.669 176.600 0.148 0.000 0.985 192 E CA 0.912 57.375 56.400 0.104 0.000 0.801 192 E CB -0.156 29.619 29.700 0.126 0.000 0.750 192 E HN 0.311 nan 8.360 nan 0.000 0.452 193 A N 1.468 124.389 122.820 0.167 0.000 1.908 193 A HA -0.227 4.109 4.320 0.026 0.000 0.218 193 A C 2.060 179.738 177.584 0.157 0.000 1.181 193 A CA 1.816 53.969 52.037 0.194 0.000 0.627 193 A CB -0.411 18.668 19.000 0.132 0.000 0.818 193 A HN 0.179 nan 8.150 nan 0.000 0.445 194 K N -0.363 120.103 120.400 0.110 0.000 2.032 194 K HA -0.093 4.243 4.320 0.026 0.000 0.209 194 K C 2.331 178.995 176.600 0.106 0.000 1.048 194 K CA 1.230 57.574 56.287 0.094 0.000 0.927 194 K CB -0.368 32.161 32.500 0.048 0.000 0.712 194 K HN 0.446 nan 8.250 nan 0.000 0.441 195 A N 1.603 124.478 122.820 0.092 0.000 1.902 195 A HA -0.188 4.148 4.320 0.026 0.000 0.217 195 A C 2.051 179.701 177.584 0.111 0.000 1.181 195 A CA 1.418 53.507 52.037 0.087 0.000 0.623 195 A CB -0.397 18.641 19.000 0.062 0.000 0.818 195 A HN 0.220 nan 8.150 nan 0.000 0.443 196 R N -0.842 119.730 120.500 0.120 0.000 2.092 196 R HA -0.037 4.319 4.340 0.026 0.000 0.231 196 R C 2.010 178.413 176.300 0.171 0.000 1.119 196 R CA 1.245 57.418 56.100 0.121 0.000 0.970 196 R CB -0.491 29.874 30.300 0.109 0.000 0.864 196 R HN 0.392 nan 8.270 nan 0.000 0.440 197 V N 0.586 120.623 119.914 0.204 0.000 2.295 197 V HA -0.220 3.916 4.120 0.026 0.000 0.246 197 V C 2.343 178.648 176.094 0.351 0.000 1.049 197 V CA 1.587 64.051 62.300 0.273 0.000 1.024 197 V CB -0.273 31.712 31.823 0.270 0.000 0.648 197 V HN 0.113 nan 8.190 nan 0.000 0.447 198 V N 0.331 120.409 119.914 0.272 0.000 2.287 198 V HA -0.289 3.847 4.120 0.026 0.000 0.248 198 V C 2.718 179.052 176.094 0.401 0.000 1.053 198 V CA 2.155 64.661 62.300 0.343 0.000 1.027 198 V CB -1.190 30.754 31.823 0.202 0.000 0.646 198 V HN 0.570 nan 8.190 nan 0.000 0.447 199 A N -0.135 122.843 122.820 0.263 0.000 1.908 199 A HA -0.137 4.199 4.320 0.026 0.000 0.218 199 A C 2.403 180.125 177.584 0.230 0.000 1.181 199 A CA 2.211 54.380 52.037 0.220 0.000 0.627 199 A CB -0.756 18.325 19.000 0.134 0.000 0.818 199 A HN 0.590 nan 8.150 nan 0.000 0.445 200 A N -1.410 121.548 122.820 0.230 0.000 1.898 200 A HA 0.036 4.372 4.320 0.026 0.000 0.216 200 A C 1.998 179.696 177.584 0.190 0.000 1.181 200 A CA 1.317 53.453 52.037 0.165 0.000 0.620 200 A CB -0.711 18.360 19.000 0.118 0.000 0.819 200 A HN 0.472 nan 8.150 nan 0.000 0.442 201 F N 0.262 120.311 119.950 0.165 0.000 2.134 201 F HA -0.157 4.383 4.527 0.022 0.000 0.299 201 F C 2.810 178.699 175.800 0.148 0.000 1.097 201 F CA 1.151 59.260 58.000 0.182 0.000 1.264 201 F CB -0.217 38.815 39.000 0.053 0.000 1.001 201 F HN 0.279 nan 8.300 nan 0.000 0.479 202 A N -0.305 122.760 122.820 0.408 0.000 1.908 202 A HA -0.283 4.053 4.320 0.026 0.000 0.218 202 A C 1.994 179.722 177.584 0.239 0.000 1.181 202 A CA 2.121 54.396 52.037 0.396 0.000 0.627 202 A CB -0.785 18.489 19.000 0.457 0.000 0.818 202 A HN 0.382 nan 8.150 nan 0.000 0.445 203 E N -0.213 120.094 120.200 0.177 0.000 2.047 203 E HA -0.098 4.268 4.350 0.026 0.000 0.191 203 E C 1.843 178.469 176.600 0.043 0.000 0.987 203 E CA 1.620 58.078 56.400 0.095 0.000 0.799 203 E CB -0.422 29.317 29.700 0.065 0.000 0.752 203 E HN 0.219 nan 8.360 nan 0.000 0.449 204 V N 0.006 119.921 119.914 0.002 0.000 2.358 204 V HA -0.179 3.956 4.120 0.026 0.000 0.246 204 V C 1.922 177.896 176.094 -0.200 0.000 1.047 204 V CA 1.795 64.005 62.300 -0.150 0.000 1.035 204 V CB -0.534 31.106 31.823 -0.305 0.000 0.658 204 V HN 0.262 nan 8.190 nan 0.000 0.452 205 F N 0.511 120.427 119.950 -0.056 0.000 2.710 205 F HA 0.354 4.895 4.527 0.024 0.000 0.298 205 F C 1.835 177.632 175.800 -0.005 0.000 1.137 205 F CA 0.762 58.752 58.000 -0.018 0.000 1.444 205 F CB -0.437 38.558 39.000 -0.008 0.000 1.111 205 F HN 0.284 nan 8.300 nan 0.000 0.580 206 G N 1.691 110.582 108.800 0.152 0.000 2.295 206 G HA2 -0.282 3.694 3.960 0.026 0.000 0.287 206 G HA3 -0.282 3.694 3.960 0.026 0.000 0.287 206 G C -0.337 174.649 174.900 0.143 0.000 1.055 206 G CA 0.012 45.182 45.100 0.117 0.000 0.922 206 G HN 0.309 nan 8.290 nan 0.000 0.503 207 L N -1.128 120.214 121.223 0.198 0.000 2.370 207 L HA 0.621 4.977 4.340 0.026 0.000 0.266 207 L C 0.731 177.822 176.870 0.368 0.000 1.002 207 L CA -1.254 53.734 54.840 0.247 0.000 0.818 207 L CB 1.813 44.012 42.059 0.234 0.000 1.325 207 L HN 0.096 nan 8.230 nan 0.000 0.418 208 R N 2.601 123.262 120.500 0.268 0.000 2.265 208 R HA 0.310 4.666 4.340 0.026 0.000 0.314 208 R C -2.413 173.933 176.300 0.077 0.000 1.053 208 R CA -1.601 54.607 56.100 0.180 0.000 0.931 208 R CB 0.610 30.959 30.300 0.081 0.000 1.024 208 R HN 0.259 nan 8.270 nan 0.000 0.457 209 P HA 0.061 nan 4.420 nan 0.000 0.280 209 P C -0.368 176.740 177.300 -0.320 0.000 1.244 209 P CA -0.269 62.486 63.100 -0.575 0.000 0.784 209 P CB 1.308 32.746 31.700 -0.438 0.000 0.913 210 V N 0.000 119.700 119.914 -0.357 0.000 2.409 210 V HA 0.000 4.136 4.120 0.026 0.000 0.244 210 V CA 0.000 62.185 62.300 -0.192 0.000 1.235 210 V CB 0.000 31.748 31.823 -0.125 0.000 1.184 210 V HN 0.000 nan 8.190 nan 0.000 0.556