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 1gsd_1_D DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN ARGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMILLLPV CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPMD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.030 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.017 19.000 0.029 0.000 0.831 3 E N 1.774 121.997 120.200 0.038 0.000 2.283 3 E HA 0.294 4.644 4.350 -0.000 0.000 0.278 3 E C -0.488 176.146 176.600 0.057 0.000 1.027 3 E CA -0.136 56.289 56.400 0.041 0.000 0.843 3 E CB 1.262 30.984 29.700 0.037 0.000 1.062 3 E HN 0.514 nan 8.360 nan 0.000 0.401 4 K N 4.247 124.678 120.400 0.052 0.000 2.201 4 K HA 0.301 4.621 4.320 -0.000 0.000 0.278 4 K C -2.181 174.470 176.600 0.084 0.000 1.027 4 K CA -1.778 54.550 56.287 0.069 0.000 0.909 4 K CB 1.041 33.569 32.500 0.048 0.000 1.062 4 K HN 0.244 nan 8.250 nan 0.000 0.465 5 P HA -0.018 nan 4.420 nan 0.000 0.266 5 P C -1.118 176.241 177.300 0.098 0.000 1.195 5 P CA 0.191 63.354 63.100 0.104 0.000 0.768 5 P CB 0.552 32.321 31.700 0.114 0.000 0.838 6 K N 3.185 123.621 120.400 0.060 0.000 2.274 6 K HA 0.492 4.812 4.320 -0.000 0.000 0.262 6 K C -0.277 176.309 176.600 -0.024 0.000 0.961 6 K CA -0.752 55.533 56.287 -0.003 0.000 0.833 6 K CB 1.489 33.974 32.500 -0.025 0.000 1.102 6 K HN 0.413 nan 8.250 nan 0.000 0.436 7 L N 4.108 125.268 121.223 -0.104 0.000 2.272 7 L HA 0.354 4.694 4.340 -0.000 0.000 0.289 7 L C 0.047 176.809 176.870 -0.180 0.000 1.032 7 L CA -0.747 54.038 54.840 -0.091 0.000 0.810 7 L CB 0.527 42.506 42.059 -0.133 0.000 1.205 7 L HN 0.494 nan 8.230 nan 0.000 0.422 8 H N 3.898 122.954 119.070 -0.024 0.000 2.519 8 H HA 0.482 5.038 4.556 -0.000 0.000 0.316 8 H C -1.256 174.115 175.328 0.070 0.000 1.065 8 H CA -0.227 55.822 56.048 0.002 0.000 1.264 8 H CB 1.910 31.684 29.762 0.020 0.000 1.413 8 H HN 0.510 nan 8.280 nan 0.000 0.465 9 Y N 1.879 122.134 120.300 -0.075 0.000 2.891 9 Y HA 0.120 4.670 4.550 -0.000 0.000 0.361 9 Y C -1.516 174.356 175.900 -0.047 0.000 1.255 9 Y CA -1.341 56.624 58.100 -0.226 0.000 1.103 9 Y CB 0.579 38.974 38.460 -0.107 0.000 1.454 9 Y HN 0.317 nan 8.280 nan 0.000 0.449 10 F N 1.593 121.351 119.950 -0.319 0.000 2.440 10 F HA 0.219 4.746 4.527 -0.000 0.000 0.323 10 F C 1.192 177.122 175.800 0.216 0.000 1.192 10 F CA -0.495 57.441 58.000 -0.107 0.000 1.252 10 F CB 0.227 39.013 39.000 -0.357 0.000 1.214 10 F HN 0.397 nan 8.300 nan 0.000 0.578 11 N N 1.409 120.207 118.700 0.162 0.000 3.050 11 N HA 0.393 5.133 4.740 -0.000 0.000 0.289 11 N C -1.098 174.426 175.510 0.023 0.000 1.209 11 N CA 0.225 53.093 53.050 -0.302 0.000 1.154 11 N CB -0.478 37.489 38.487 -0.867 0.000 1.444 11 N HN 0.711 nan 8.380 nan 0.000 0.529 12 A N 1.763 124.752 122.820 0.282 0.000 2.599 12 A HA 0.435 4.755 4.320 -0.000 0.000 0.290 12 A C 0.756 178.569 177.584 0.382 0.000 1.101 12 A CA -0.678 51.519 52.037 0.266 0.000 0.674 12 A CB 1.099 20.240 19.000 0.234 0.000 1.277 12 A HN 0.407 nan 8.150 nan 0.000 0.419 13 R N 0.056 120.722 120.500 0.277 0.000 2.107 13 R HA 0.273 4.613 4.340 -0.000 0.000 0.223 13 R C 1.648 178.120 176.300 0.287 0.000 1.138 13 R CA 2.990 59.239 56.100 0.248 0.000 0.900 13 R CB -0.888 29.492 30.300 0.133 0.000 0.814 13 R HN 2.195 nan 8.270 nan 0.000 0.437 14 G N -0.331 108.632 108.800 0.271 0.000 2.594 14 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.297 14 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.297 14 G C 0.279 175.255 174.900 0.126 0.000 1.273 14 G CA 0.768 46.067 45.100 0.331 0.000 0.974 14 G HN 0.512 nan 8.290 nan 0.000 0.552 15 R N -0.619 119.901 120.500 0.034 0.000 2.310 15 R HA 0.272 4.612 4.340 -0.000 0.000 0.202 15 R C 2.139 178.234 176.300 -0.342 0.000 0.933 15 R CA 0.803 56.823 56.100 -0.134 0.000 1.054 15 R CB 0.011 30.280 30.300 -0.053 0.000 0.985 15 R HN 0.388 nan 8.270 nan 0.000 0.489 16 M N -0.073 119.200 119.600 -0.544 0.000 2.414 16 M HA 0.092 4.572 4.480 -0.000 0.000 0.251 16 M C 1.557 177.791 176.300 -0.111 0.000 1.116 16 M CA 1.011 56.045 55.300 -0.444 0.000 1.056 16 M CB 0.536 32.724 32.600 -0.687 0.000 1.388 16 M HN -0.174 nan 8.290 nan 0.000 0.487 17 E N 0.025 120.246 120.200 0.034 0.000 2.051 17 E HA -0.163 4.186 4.350 -0.000 0.000 0.192 17 E C 1.844 178.612 176.600 0.280 0.000 0.991 17 E CA 2.114 58.659 56.400 0.243 0.000 0.799 17 E CB -0.174 29.732 29.700 0.342 0.000 0.748 17 E HN 0.617 nan 8.360 nan 0.000 0.449 18 S N -1.285 114.499 115.700 0.139 0.000 2.419 18 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 18 S C 2.078 176.744 174.600 0.110 0.000 1.016 18 S CA 1.537 59.801 58.200 0.106 0.000 0.974 18 S CB -0.741 62.449 63.200 -0.017 0.000 0.786 18 S HN 0.231 nan 8.310 nan 0.000 0.492 19 T N 2.101 116.662 114.554 0.012 0.000 2.812 19 T HA 0.050 4.399 4.350 -0.000 0.000 0.264 19 T C 1.985 176.589 174.700 -0.160 0.000 1.042 19 T CA 1.079 63.136 62.100 -0.071 0.000 1.140 19 T CB -0.209 68.574 68.868 -0.142 0.000 0.870 19 T HN 0.442 nan 8.240 nan 0.000 0.445 20 R N -0.261 120.166 120.500 -0.121 0.000 2.083 20 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 20 R C 2.270 178.426 176.300 -0.241 0.000 1.137 20 R CA 1.601 57.598 56.100 -0.171 0.000 0.951 20 R CB -0.329 30.102 30.300 0.218 0.000 0.851 20 R HN 0.417 nan 8.270 nan 0.000 0.434 21 W N 0.515 121.617 121.300 -0.331 0.000 2.388 21 W HA -0.125 4.535 4.660 -0.000 0.000 0.294 21 W C 2.007 178.270 176.519 -0.428 0.000 1.212 21 W CA 0.589 57.601 57.345 -0.555 0.000 1.271 21 W CB -0.456 28.887 29.460 -0.195 0.000 1.126 21 W HN 0.079 nan 8.180 nan 0.000 0.535 22 L N -0.228 120.984 121.223 -0.019 0.000 2.027 22 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 22 L C 2.152 178.929 176.870 -0.154 0.000 1.074 22 L CA 1.812 56.603 54.840 -0.083 0.000 0.745 22 L CB -1.042 41.001 42.059 -0.028 0.000 0.898 22 L HN -0.045 nan 8.230 nan 0.000 0.433 23 L N -1.031 120.080 121.223 -0.186 0.000 2.017 23 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 23 L C 2.639 179.422 176.870 -0.145 0.000 1.073 23 L CA 1.203 55.934 54.840 -0.182 0.000 0.745 23 L CB -0.858 41.089 42.059 -0.187 0.000 0.894 23 L HN 0.348 nan 8.230 nan 0.000 0.432 24 A N 0.016 122.729 122.820 -0.177 0.000 1.877 24 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 24 A C 2.475 179.911 177.584 -0.246 0.000 1.186 24 A CA 1.801 53.691 52.037 -0.246 0.000 0.620 24 A CB -0.740 17.830 19.000 -0.716 0.000 0.822 24 A HN 0.414 nan 8.150 nan 0.000 0.443 25 A N -0.544 122.116 122.820 -0.266 0.000 2.015 25 A HA 0.265 4.585 4.320 -0.000 0.000 0.219 25 A C 2.266 179.769 177.584 -0.135 0.000 1.163 25 A CA 1.689 53.633 52.037 -0.155 0.000 0.646 25 A CB -0.666 18.278 19.000 -0.094 0.000 0.806 25 A HN 1.052 nan 8.150 nan 0.000 0.448 26 A N -1.772 120.939 122.820 -0.183 0.000 2.208 26 A HA 0.403 4.723 4.320 -0.000 0.000 0.209 26 A C 1.788 179.233 177.584 -0.232 0.000 1.161 26 A CA 1.202 53.107 52.037 -0.221 0.000 0.782 26 A CB -0.811 17.957 19.000 -0.387 0.000 0.816 26 A HN 1.839 nan 8.150 nan 0.000 0.477 27 G N -1.362 107.327 108.800 -0.186 0.000 2.137 27 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.237 27 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.237 27 G C 0.062 174.868 174.900 -0.158 0.000 1.002 27 G CA 0.155 45.171 45.100 -0.141 0.000 0.702 27 G HN 0.797 nan 8.290 nan 0.000 0.515 28 V N 0.364 120.154 119.914 -0.207 0.000 2.509 28 V HA 0.510 4.630 4.120 -0.000 0.000 0.284 28 V C 0.642 176.734 176.094 -0.003 0.000 1.047 28 V CA -0.549 61.654 62.300 -0.162 0.000 0.952 28 V CB 1.837 33.462 31.823 -0.331 0.000 0.988 28 V HN 0.421 nan 8.190 nan 0.000 0.469 29 E N 3.760 123.950 120.200 -0.016 0.000 2.227 29 E HA 0.568 4.918 4.350 -0.000 0.000 0.282 29 E C -1.253 175.365 176.600 0.031 0.000 1.015 29 E CA -0.481 55.873 56.400 -0.076 0.000 0.823 29 E CB 0.990 30.633 29.700 -0.095 0.000 1.081 29 E HN 0.561 nan 8.360 nan 0.000 0.396 30 F N 0.633 120.557 119.950 -0.042 0.000 2.620 30 F HA 0.583 5.110 4.527 -0.000 0.000 0.320 30 F C -0.623 175.147 175.800 -0.050 0.000 1.069 30 F CA -1.152 56.824 58.000 -0.041 0.000 0.953 30 F CB 0.997 39.973 39.000 -0.041 0.000 1.322 30 F HN 0.232 nan 8.300 nan 0.000 0.479 31 E N 0.436 120.726 120.200 0.151 0.000 2.202 31 E HA 0.404 4.754 4.350 -0.000 0.000 0.272 31 E C -1.354 175.258 176.600 0.019 0.000 0.951 31 E CA -1.004 55.406 56.400 0.017 0.000 0.813 31 E CB 2.215 31.900 29.700 -0.025 0.000 1.151 31 E HN 0.607 nan 8.360 nan 0.000 0.398 32 E N 1.763 121.878 120.200 -0.141 0.000 2.176 32 E HA 0.257 4.606 4.350 -0.000 0.000 0.267 32 E C -0.942 175.313 176.600 -0.575 0.000 0.893 32 E CA -0.617 55.544 56.400 -0.397 0.000 0.761 32 E CB 1.718 31.038 29.700 -0.634 0.000 1.133 32 E HN 0.141 nan 8.360 nan 0.000 0.409 33 K N 3.267 123.325 120.400 -0.570 0.000 2.419 33 K HA 0.260 4.580 4.320 -0.000 0.000 0.244 33 K C -0.902 175.522 176.600 -0.292 0.000 1.045 33 K CA -0.499 55.537 56.287 -0.419 0.000 1.004 33 K CB 0.412 32.601 32.500 -0.519 0.000 1.376 33 K HN 0.278 nan 8.250 nan 0.000 0.460 34 F N 2.231 122.189 119.950 0.014 0.000 2.529 34 F HA 0.126 4.653 4.527 -0.000 0.000 0.365 34 F C 0.970 176.811 175.800 0.069 0.000 1.102 34 F CA -0.387 57.646 58.000 0.055 0.000 1.271 34 F CB 0.264 39.307 39.000 0.071 0.000 1.120 34 F HN 0.266 nan 8.300 nan 0.000 0.579 35 I N 5.229 125.984 120.570 0.308 0.000 2.301 35 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 35 I C 0.968 177.247 176.117 0.270 0.000 1.046 35 I CA -0.361 61.085 61.300 0.243 0.000 1.282 35 I CB 0.995 39.115 38.000 0.200 0.000 1.409 35 I HN 0.561 nan 8.210 nan 0.000 0.484 36 K N 3.473 123.983 120.400 0.183 0.000 2.099 36 K HA 0.122 4.442 4.320 -0.000 0.000 0.203 36 K C 0.797 177.447 176.600 0.083 0.000 1.047 36 K CA 0.715 57.073 56.287 0.118 0.000 0.963 36 K CB 0.046 32.599 32.500 0.088 0.000 0.759 36 K HN 0.672 nan 8.250 nan 0.000 0.451 37 S N -1.239 114.511 115.700 0.084 0.000 2.677 37 S HA 0.610 5.080 4.470 -0.000 0.000 0.304 37 S C 0.939 175.581 174.600 0.070 0.000 1.108 37 S CA -0.278 57.955 58.200 0.054 0.000 0.944 37 S CB 1.922 65.144 63.200 0.036 0.000 1.127 37 S HN 0.102 nan 8.310 nan 0.000 0.511 38 A N 0.412 123.259 122.820 0.045 0.000 2.024 38 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 38 A C 1.764 179.377 177.584 0.048 0.000 1.164 38 A CA 1.753 53.820 52.037 0.050 0.000 0.643 38 A CB -1.074 17.941 19.000 0.025 0.000 0.806 38 A HN 0.859 nan 8.150 nan 0.000 0.451 39 E N 0.495 120.718 120.200 0.038 0.000 2.106 39 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 39 E C 1.456 178.076 176.600 0.035 0.000 0.984 39 E CA 1.232 57.650 56.400 0.029 0.000 0.806 39 E CB -0.183 29.530 29.700 0.022 0.000 0.750 39 E HN 0.558 nan 8.360 nan 0.000 0.458 40 D N -0.084 120.349 120.400 0.056 0.000 2.097 40 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 40 D C 1.890 178.229 176.300 0.066 0.000 0.984 40 D CA 0.636 54.676 54.000 0.067 0.000 0.826 40 D CB -0.220 40.640 40.800 0.101 0.000 0.973 40 D HN 0.096 nan 8.370 nan 0.000 0.460 41 L N 1.298 122.574 121.223 0.088 0.000 2.083 41 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 41 L C 1.415 178.313 176.870 0.046 0.000 1.083 41 L CA 1.790 56.682 54.840 0.087 0.000 0.752 41 L CB -0.461 41.682 42.059 0.140 0.000 0.899 41 L HN -0.126 nan 8.230 nan 0.000 0.433 42 D N -0.568 119.853 120.400 0.035 0.000 2.178 42 D HA -0.203 4.437 4.640 -0.000 0.000 0.202 42 D C 2.036 178.325 176.300 -0.018 0.000 0.974 42 D CA 1.003 55.010 54.000 0.012 0.000 0.841 42 D CB 0.106 40.914 40.800 0.013 0.000 0.953 42 D HN 0.426 nan 8.370 nan 0.000 0.478 43 K N 0.859 121.245 120.400 -0.025 0.000 2.057 43 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 43 K C 2.316 178.834 176.600 -0.137 0.000 1.050 43 K CA 0.559 56.805 56.287 -0.068 0.000 0.935 43 K CB -0.079 32.390 32.500 -0.052 0.000 0.715 43 K HN 0.060 nan 8.250 nan 0.000 0.439 44 L N 0.576 121.737 121.223 -0.104 0.000 2.046 44 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 44 L C 2.698 179.498 176.870 -0.117 0.000 1.077 44 L CA 1.395 56.147 54.840 -0.146 0.000 0.747 44 L CB -0.340 41.703 42.059 -0.028 0.000 0.896 44 L HN 0.208 nan 8.230 nan 0.000 0.432 45 R N -0.126 120.344 120.500 -0.051 0.000 2.070 45 R HA -0.133 4.207 4.340 -0.000 0.000 0.233 45 R C 2.010 178.280 176.300 -0.050 0.000 1.137 45 R CA 1.608 57.693 56.100 -0.025 0.000 0.945 45 R CB -0.408 29.892 30.300 0.000 0.000 0.845 45 R HN 0.408 nan 8.270 nan 0.000 0.430 46 N N 0.748 119.406 118.700 -0.070 0.000 2.453 46 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 46 N C 0.651 176.094 175.510 -0.112 0.000 1.041 46 N CA 1.012 54.019 53.050 -0.072 0.000 0.900 46 N CB -0.116 38.334 38.487 -0.061 0.000 0.961 46 N HN 0.216 nan 8.380 nan 0.000 0.443 47 D N -0.165 120.106 120.400 -0.216 0.000 2.355 47 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 47 D C 1.029 177.259 176.300 -0.115 0.000 1.004 47 D CA 0.414 54.215 54.000 -0.332 0.000 0.880 47 D CB -0.006 40.237 40.800 -0.928 0.000 0.911 47 D HN 0.299 nan 8.370 nan 0.000 0.528 48 G N 0.865 109.652 108.800 -0.023 0.000 2.182 48 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.248 48 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.248 48 G C 0.504 175.546 174.900 0.238 0.000 1.042 48 G CA -0.031 45.117 45.100 0.080 0.000 0.775 48 G HN 0.251 nan 8.290 nan 0.000 0.501 49 Y N -0.624 119.619 120.300 -0.094 0.000 2.510 49 Y HA 0.370 4.920 4.550 -0.000 0.000 0.273 49 Y C 1.758 177.575 175.900 -0.138 0.000 1.119 49 Y CA -0.161 57.862 58.100 -0.129 0.000 1.286 49 Y CB 0.370 38.729 38.460 -0.169 0.000 1.061 49 Y HN 0.347 nan 8.280 nan 0.000 0.542 50 L N 0.201 121.453 121.223 0.049 0.000 2.301 50 L HA 0.252 4.592 4.340 -0.000 0.000 0.278 50 L C 1.380 178.198 176.870 -0.087 0.000 1.022 50 L CA -0.191 54.639 54.840 -0.017 0.000 0.854 50 L CB 1.355 43.426 42.059 0.020 0.000 1.226 50 L HN 0.073 nan 8.230 nan 0.000 0.429 51 M N 2.218 121.694 119.600 -0.208 0.000 2.106 51 M HA -0.181 4.298 4.480 -0.000 0.000 0.259 51 M C 0.434 176.406 176.300 -0.547 0.000 1.068 51 M CA 2.363 57.393 55.300 -0.449 0.000 1.100 51 M CB 0.143 32.319 32.600 -0.707 0.000 1.351 51 M HN 0.471 nan 8.290 nan 0.000 0.404 52 F N 0.376 120.334 119.950 0.013 0.000 2.772 52 F HA 0.273 4.800 4.527 -0.000 0.000 0.302 52 F C 0.651 176.466 175.800 0.025 0.000 1.136 52 F CA -0.291 57.720 58.000 0.017 0.000 1.322 52 F CB -0.312 38.698 39.000 0.017 0.000 0.967 52 F HN 0.270 nan 8.300 nan 0.000 0.513 53 Q N -1.215 118.653 119.800 0.113 0.000 2.362 53 Q HA -0.272 4.068 4.340 -0.000 0.000 0.220 53 Q C -0.162 175.900 176.000 0.103 0.000 0.713 53 Q CA 1.147 57.004 55.803 0.091 0.000 1.345 53 Q CB -1.647 27.147 28.738 0.094 0.000 1.570 53 Q HN 0.552 nan 8.270 nan 0.000 0.701 54 Q N -0.115 119.760 119.800 0.125 0.000 2.445 54 Q HA 0.774 5.114 4.340 -0.000 0.000 0.281 54 Q C -0.361 175.701 176.000 0.103 0.000 1.101 54 Q CA -0.633 55.245 55.803 0.125 0.000 0.833 54 Q CB 2.462 31.289 28.738 0.149 0.000 1.416 54 Q HN 0.128 nan 8.270 nan 0.000 0.451 55 V N -2.904 117.074 119.914 0.107 0.000 3.019 55 V HA 0.676 4.796 4.120 -0.000 0.000 0.317 55 V C -2.602 173.596 176.094 0.174 0.000 1.094 55 V CA -2.803 59.560 62.300 0.106 0.000 1.000 55 V CB 0.835 32.685 31.823 0.045 0.000 1.060 55 V HN 0.566 nan 8.190 nan 0.000 0.443 56 P HA 0.198 nan 4.420 nan 0.000 0.266 56 P C -0.639 176.680 177.300 0.031 0.000 1.193 56 P CA 0.218 63.322 63.100 0.005 0.000 0.770 56 P CB 0.174 31.770 31.700 -0.174 0.000 0.836 57 M N 2.849 122.478 119.600 0.049 0.000 2.378 57 M HA 0.392 4.872 4.480 -0.000 0.000 0.289 57 M C -2.081 174.260 176.300 0.067 0.000 1.136 57 M CA -0.822 54.491 55.300 0.022 0.000 0.917 57 M CB 2.235 34.817 32.600 -0.029 0.000 1.669 57 M HN 0.011 nan 8.290 nan 0.000 0.461 58 V N 4.262 124.189 119.914 0.021 0.000 2.525 58 V HA 0.391 4.511 4.120 -0.000 0.000 0.299 58 V C -0.545 175.555 176.094 0.010 0.000 1.034 58 V CA -0.716 61.609 62.300 0.043 0.000 0.863 58 V CB 2.148 33.971 31.823 0.000 0.000 0.999 58 V HN 0.796 nan 8.190 nan 0.000 0.423 59 E N 5.183 125.415 120.200 0.054 0.000 2.152 59 E HA 0.606 4.956 4.350 -0.000 0.000 0.285 59 E C -0.763 175.845 176.600 0.014 0.000 1.043 59 E CA -0.098 56.300 56.400 -0.004 0.000 0.839 59 E CB 1.993 31.715 29.700 0.035 0.000 1.069 59 E HN 0.555 nan 8.360 nan 0.000 0.399 60 I N 2.269 122.830 120.570 -0.016 0.000 2.722 60 I HA 0.079 4.249 4.170 -0.000 0.000 0.292 60 I C -1.218 174.899 176.117 -0.001 0.000 1.267 60 I CA -0.503 60.820 61.300 0.038 0.000 1.036 60 I CB 1.756 39.825 38.000 0.115 0.000 1.281 60 I HN 0.373 nan 8.210 nan 0.000 0.423 61 D N 5.580 126.011 120.400 0.050 0.000 2.737 61 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 61 D C 0.959 177.239 176.300 -0.032 0.000 1.155 61 D CA 1.856 55.878 54.000 0.036 0.000 0.667 61 D CB -1.205 39.668 40.800 0.121 0.000 1.060 61 D HN 1.252 nan 8.370 nan 0.000 0.427 62 G N -1.810 106.962 108.800 -0.046 0.000 2.179 62 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.260 62 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.260 62 G C 0.339 175.170 174.900 -0.114 0.000 0.977 62 G CA 0.627 45.685 45.100 -0.070 0.000 0.641 62 G HN 0.459 nan 8.290 nan 0.000 0.533 63 M N -0.456 119.057 119.600 -0.145 0.000 2.578 63 M HA 0.556 5.036 4.480 -0.000 0.000 0.321 63 M C -0.011 176.178 176.300 -0.184 0.000 1.182 63 M CA -0.567 54.623 55.300 -0.183 0.000 0.965 63 M CB 1.973 34.425 32.600 -0.247 0.000 1.694 63 M HN -0.055 nan 8.290 nan 0.000 0.461 64 K N 2.789 123.068 120.400 -0.201 0.000 2.423 64 K HA 0.503 4.823 4.320 -0.000 0.000 0.234 64 K C -1.341 175.161 176.600 -0.164 0.000 1.051 64 K CA -0.189 55.972 56.287 -0.210 0.000 1.021 64 K CB 0.574 32.893 32.500 -0.302 0.000 1.474 64 K HN 0.571 nan 8.250 nan 0.000 0.474 65 L N 3.553 124.697 121.223 -0.133 0.000 2.331 65 L HA 0.335 4.675 4.340 -0.000 0.000 0.278 65 L C 0.364 177.202 176.870 -0.054 0.000 1.106 65 L CA -0.756 54.024 54.840 -0.099 0.000 0.824 65 L CB 0.794 42.795 42.059 -0.098 0.000 1.142 65 L HN 0.240 nan 8.230 nan 0.000 0.443 66 V N 0.353 120.251 119.914 -0.025 0.000 3.103 66 V HA 0.632 4.751 4.120 -0.000 0.000 0.318 66 V C -0.925 175.210 176.094 0.069 0.000 1.114 66 V CA -0.832 61.483 62.300 0.025 0.000 1.020 66 V CB 1.793 33.643 31.823 0.044 0.000 1.085 66 V HN 0.811 nan 8.190 nan 0.000 0.446 67 Q N 0.169 120.021 119.800 0.088 0.000 2.698 67 Q HA -0.129 4.210 4.340 -0.000 0.000 0.196 67 Q C 0.865 176.884 176.000 0.032 0.000 1.408 67 Q CA 0.848 56.698 55.803 0.078 0.000 0.519 67 Q CB -1.767 27.037 28.738 0.111 0.000 0.672 67 Q HN 1.188 nan 8.270 nan 0.000 0.319 68 T N 1.985 116.541 114.554 0.004 0.000 2.649 68 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 68 T C 1.704 176.394 174.700 -0.017 0.000 1.036 68 T CA 2.089 64.172 62.100 -0.028 0.000 1.157 68 T CB 0.003 68.841 68.868 -0.050 0.000 0.861 68 T HN 0.441 nan 8.240 nan 0.000 0.445 69 R N 0.688 121.186 120.500 -0.004 0.000 2.115 69 R HA 0.071 4.411 4.340 -0.000 0.000 0.230 69 R C 2.822 179.149 176.300 0.045 0.000 1.111 69 R CA 1.136 57.240 56.100 0.007 0.000 0.976 69 R CB -0.427 29.882 30.300 0.014 0.000 0.870 69 R HN 0.400 nan 8.270 nan 0.000 0.445 70 A N 1.388 124.240 122.820 0.055 0.000 1.873 70 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 70 A C 2.143 179.782 177.584 0.092 0.000 1.186 70 A CA 1.101 53.183 52.037 0.075 0.000 0.616 70 A CB -0.409 18.627 19.000 0.060 0.000 0.823 70 A HN 0.137 nan 8.150 nan 0.000 0.442 71 I N -0.232 120.375 120.570 0.060 0.000 2.127 71 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 71 I C 2.407 178.584 176.117 0.100 0.000 1.075 71 I CA 1.359 62.702 61.300 0.071 0.000 1.334 71 I CB -0.375 37.634 38.000 0.016 0.000 1.040 71 I HN 0.279 nan 8.210 nan 0.000 0.405 72 L N 0.337 121.590 121.223 0.050 0.000 2.083 72 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 72 L C 2.263 179.153 176.870 0.034 0.000 1.083 72 L CA 1.144 56.007 54.840 0.038 0.000 0.752 72 L CB -0.752 41.306 42.059 -0.002 0.000 0.899 72 L HN 0.332 nan 8.230 nan 0.000 0.433 73 N N -0.693 118.053 118.700 0.077 0.000 2.142 73 N HA -0.222 4.518 4.740 -0.000 0.000 0.186 73 N C 1.705 177.333 175.510 0.197 0.000 1.023 73 N CA 1.157 54.299 53.050 0.153 0.000 0.852 73 N CB -0.432 38.200 38.487 0.242 0.000 0.998 73 N HN 0.269 nan 8.380 nan 0.000 0.424 74 Y N 1.604 121.947 120.300 0.071 0.000 2.114 74 Y HA -0.083 4.467 4.550 -0.000 0.000 0.284 74 Y C 2.187 178.108 175.900 0.034 0.000 1.143 74 Y CA 1.386 59.513 58.100 0.046 0.000 1.135 74 Y CB -0.562 37.910 38.460 0.020 0.000 0.980 74 Y HN -0.022 nan 8.280 nan 0.000 0.499 75 I N -0.054 120.530 120.570 0.025 0.000 2.163 75 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 75 I C 2.649 178.788 176.117 0.038 0.000 1.085 75 I CA 1.417 62.748 61.300 0.051 0.000 1.347 75 I CB -0.813 37.277 38.000 0.151 0.000 1.044 75 I HN 0.329 nan 8.210 nan 0.000 0.408 76 A N -0.260 122.562 122.820 0.003 0.000 1.933 76 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 76 A C 2.478 180.082 177.584 0.033 0.000 1.175 76 A CA 2.261 54.282 52.037 -0.027 0.000 0.628 76 A CB -0.656 18.204 19.000 -0.232 0.000 0.814 76 A HN 0.390 nan 8.150 nan 0.000 0.444 77 S N -0.861 114.860 115.700 0.036 0.000 2.357 77 S HA -0.106 4.364 4.470 -0.000 0.000 0.221 77 S C 2.027 176.504 174.600 -0.206 0.000 1.031 77 S CA 1.404 59.599 58.200 -0.007 0.000 0.982 77 S CB -0.225 62.963 63.200 -0.019 0.000 0.853 77 S HN 0.663 nan 8.310 nan 0.000 0.458 78 K N 0.071 120.198 120.400 -0.454 0.000 2.074 78 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 78 K C 0.449 176.631 176.600 -0.697 0.000 1.048 78 K CA 1.402 57.275 56.287 -0.690 0.000 0.926 78 K CB -0.147 31.717 32.500 -1.060 0.000 0.713 78 K HN 0.401 nan 8.250 nan 0.000 0.444 79 Y N 0.712 120.939 120.300 -0.121 0.000 2.683 79 Y HA 0.212 4.762 4.550 -0.000 0.000 0.297 79 Y C -0.330 175.530 175.900 -0.067 0.000 1.147 79 Y CA -0.448 57.602 58.100 -0.083 0.000 1.274 79 Y CB -0.405 38.009 38.460 -0.078 0.000 1.143 79 Y HN 0.159 nan 8.280 nan 0.000 0.527 80 N N 0.156 118.854 118.700 -0.005 0.000 2.727 80 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 80 N C -0.051 175.469 175.510 0.018 0.000 1.048 80 N CA 0.610 53.662 53.050 0.004 0.000 0.714 80 N CB -1.276 37.206 38.487 -0.009 0.000 0.959 80 N HN 0.445 nan 8.380 nan 0.000 0.544 81 L N -1.180 120.065 121.223 0.036 0.000 2.769 81 L HA 0.182 4.521 4.340 -0.000 0.000 0.240 81 L C 0.388 177.290 176.870 0.052 0.000 1.163 81 L CA -0.003 54.839 54.840 0.004 0.000 0.962 81 L CB 0.179 42.215 42.059 -0.038 0.000 1.258 81 L HN 0.254 nan 8.230 nan 0.000 0.513 82 Y N 1.240 121.518 120.300 -0.036 0.000 2.751 82 Y HA 0.498 5.048 4.550 -0.000 0.000 0.289 82 Y C 0.994 176.878 175.900 -0.027 0.000 1.110 82 Y CA -0.645 57.441 58.100 -0.024 0.000 1.251 82 Y CB -0.115 38.331 38.460 -0.023 0.000 1.178 82 Y HN 0.164 nan 8.280 nan 0.000 0.540 83 G N 0.964 109.850 108.800 0.143 0.000 2.795 83 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.664 83 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.664 83 G C 0.665 175.569 174.900 0.007 0.000 1.381 83 G CA 0.027 45.162 45.100 0.058 0.000 0.853 83 G HN 0.346 nan 8.290 nan 0.000 0.545 84 K N -0.162 120.231 120.400 -0.012 0.000 2.202 84 K HA 0.144 4.464 4.320 -0.000 0.000 0.201 84 K C 0.796 177.372 176.600 -0.040 0.000 1.051 84 K CA 1.890 58.162 56.287 -0.025 0.000 0.977 84 K CB 0.026 32.514 32.500 -0.020 0.000 0.792 84 K HN 0.804 nan 8.250 nan 0.000 0.469 85 D N -1.796 118.577 120.400 -0.046 0.000 2.812 85 D HA 0.019 4.659 4.640 -0.000 0.000 0.318 85 D C 0.831 177.084 176.300 -0.079 0.000 1.234 85 D CA -0.717 53.248 54.000 -0.058 0.000 0.989 85 D CB 0.019 40.795 40.800 -0.041 0.000 1.442 85 D HN -0.077 nan 8.370 nan 0.000 0.537 86 I N -0.278 120.247 120.570 -0.076 0.000 2.226 86 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 86 I C 1.583 177.660 176.117 -0.067 0.000 1.100 86 I CA 1.217 62.467 61.300 -0.083 0.000 1.374 86 I CB 0.032 37.994 38.000 -0.064 0.000 1.057 86 I HN 0.239 nan 8.210 nan 0.000 0.413 87 K N 0.609 120.981 120.400 -0.047 0.000 2.057 87 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 87 K C 1.871 178.448 176.600 -0.038 0.000 1.050 87 K CA 1.355 57.620 56.287 -0.036 0.000 0.935 87 K CB -0.364 32.124 32.500 -0.021 0.000 0.715 87 K HN 0.501 nan 8.250 nan 0.000 0.439 88 E N 0.378 120.559 120.200 -0.032 0.000 2.106 88 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 88 E C 2.130 178.718 176.600 -0.021 0.000 0.984 88 E CA 0.630 57.019 56.400 -0.018 0.000 0.806 88 E CB -0.024 29.675 29.700 -0.002 0.000 0.750 88 E HN 0.181 nan 8.360 nan 0.000 0.458 89 R N 0.107 120.576 120.500 -0.051 0.000 2.235 89 R HA -0.030 4.310 4.340 -0.000 0.000 0.213 89 R C 2.023 178.302 176.300 -0.034 0.000 1.059 89 R CA 0.764 56.821 56.100 -0.072 0.000 0.997 89 R CB 0.051 30.187 30.300 -0.273 0.000 0.884 89 R HN 0.071 nan 8.270 nan 0.000 0.462 90 A N 0.314 123.099 122.820 -0.058 0.000 1.935 90 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 90 A C 1.963 179.479 177.584 -0.114 0.000 1.178 90 A CA 0.547 52.549 52.037 -0.058 0.000 0.640 90 A CB -0.149 18.819 19.000 -0.052 0.000 0.825 90 A HN 0.195 nan 8.150 nan 0.000 0.447 91 L N -0.435 120.679 121.223 -0.182 0.000 2.072 91 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 91 L C 2.462 178.951 176.870 -0.636 0.000 1.079 91 L CA 1.062 55.624 54.840 -0.465 0.000 0.752 91 L CB -0.571 41.262 42.059 -0.376 0.000 0.906 91 L HN 0.355 nan 8.230 nan 0.000 0.436 92 I N 0.037 120.476 120.570 -0.218 0.000 2.127 92 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 92 I C 2.231 178.387 176.117 0.065 0.000 1.075 92 I CA 1.430 62.730 61.300 -0.000 0.000 1.334 92 I CB -0.448 37.659 38.000 0.180 0.000 1.040 92 I HN 0.284 nan 8.210 nan 0.000 0.405 93 D N 0.415 120.880 120.400 0.108 0.000 2.133 93 D HA -0.250 4.390 4.640 -0.000 0.000 0.195 93 D C 2.075 178.429 176.300 0.090 0.000 0.997 93 D CA 1.467 55.544 54.000 0.128 0.000 0.840 93 D CB -0.222 40.650 40.800 0.121 0.000 0.947 93 D HN 0.332 nan 8.370 nan 0.000 0.452 94 M N -0.508 119.100 119.600 0.014 0.000 2.086 94 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 94 M C 1.847 178.298 176.300 0.251 0.000 1.067 94 M CA 1.379 56.718 55.300 0.065 0.000 1.116 94 M CB -0.057 32.530 32.600 -0.022 0.000 1.348 94 M HN -0.049 nan 8.290 nan 0.000 0.407 95 Y N 0.861 121.291 120.300 0.217 0.000 2.133 95 Y HA -0.174 4.375 4.550 -0.000 0.000 0.287 95 Y C 2.375 178.478 175.900 0.338 0.000 1.134 95 Y CA 1.430 59.755 58.100 0.375 0.000 1.133 95 Y CB -1.522 37.183 38.460 0.407 0.000 0.987 95 Y HN 0.459 nan 8.280 nan 0.000 0.502 96 I N -2.190 118.597 120.570 0.362 0.000 2.756 96 I HA -0.083 4.087 4.170 -0.000 0.000 0.262 96 I C 1.678 177.867 176.117 0.120 0.000 1.225 96 I CA 1.463 62.881 61.300 0.196 0.000 1.472 96 I CB -0.209 37.882 38.000 0.152 0.000 1.094 96 I HN -0.001 nan 8.210 nan 0.000 0.454 97 E N 1.825 122.119 120.200 0.156 0.000 2.170 97 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 97 E C 2.286 178.974 176.600 0.147 0.000 0.981 97 E CA 1.117 57.583 56.400 0.110 0.000 0.830 97 E CB -0.153 29.608 29.700 0.101 0.000 0.775 97 E HN 0.660 nan 8.360 nan 0.000 0.470 98 G N 1.364 110.319 108.800 0.259 0.000 2.404 98 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 98 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 98 G C 1.756 176.763 174.900 0.178 0.000 1.174 98 G CA 0.430 45.743 45.100 0.355 0.000 0.780 98 G HN 0.175 nan 8.290 nan 0.000 0.537 99 I N 1.505 122.210 120.570 0.224 0.000 2.208 99 I HA -0.205 3.964 4.170 -0.000 0.000 0.245 99 I C 3.227 179.300 176.117 -0.072 0.000 1.097 99 I CA 1.095 62.412 61.300 0.028 0.000 1.363 99 I CB -0.123 37.860 38.000 -0.027 0.000 1.051 99 I HN 0.241 nan 8.210 nan 0.000 0.413 100 A N 0.009 122.803 122.820 -0.044 0.000 2.015 100 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 100 A C 1.881 179.426 177.584 -0.064 0.000 1.163 100 A CA 1.703 53.699 52.037 -0.068 0.000 0.646 100 A CB -0.433 18.529 19.000 -0.065 0.000 0.806 100 A HN 0.326 nan 8.150 nan 0.000 0.448 101 D N -0.380 119.984 120.400 -0.060 0.000 2.091 101 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 101 D C 1.872 178.088 176.300 -0.140 0.000 0.980 101 D CA 1.137 55.105 54.000 -0.054 0.000 0.831 101 D CB -0.436 40.383 40.800 0.032 0.000 0.987 101 D HN 0.321 nan 8.370 nan 0.000 0.460 102 L N 1.067 122.083 121.223 -0.345 0.000 2.012 102 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 102 L C 2.177 178.947 176.870 -0.166 0.000 1.073 102 L CA 2.185 56.797 54.840 -0.379 0.000 0.748 102 L CB -1.113 40.538 42.059 -0.681 0.000 0.891 102 L HN 0.085 nan 8.230 nan 0.000 0.431 103 G N -1.441 107.286 108.800 -0.122 0.000 2.448 103 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 103 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 103 G C 1.481 176.355 174.900 -0.042 0.000 1.127 103 G CA 0.885 45.959 45.100 -0.044 0.000 0.766 103 G HN 0.482 nan 8.290 nan 0.000 0.552 104 E N 0.168 120.338 120.200 -0.050 0.000 2.150 104 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 104 E C 2.532 179.116 176.600 -0.027 0.000 0.985 104 E CA 0.839 57.220 56.400 -0.031 0.000 0.814 104 E CB -0.248 29.438 29.700 -0.024 0.000 0.752 104 E HN 0.482 nan 8.360 nan 0.000 0.466 105 M N -0.488 119.091 119.600 -0.035 0.000 2.099 105 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 105 M C 2.162 178.447 176.300 -0.026 0.000 1.067 105 M CA 1.305 56.590 55.300 -0.025 0.000 1.124 105 M CB -0.239 32.345 32.600 -0.027 0.000 1.353 105 M HN 0.143 nan 8.290 nan 0.000 0.410 106 I N 0.194 120.744 120.570 -0.033 0.000 2.361 106 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 106 I C 2.398 178.480 176.117 -0.058 0.000 1.133 106 I CA 0.780 62.059 61.300 -0.035 0.000 1.413 106 I CB -0.342 37.648 38.000 -0.017 0.000 1.073 106 I HN 0.277 nan 8.210 nan 0.000 0.424 107 L N 0.718 121.905 121.223 -0.059 0.000 2.056 107 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 107 L C 2.080 178.933 176.870 -0.028 0.000 1.078 107 L CA 1.920 56.724 54.840 -0.060 0.000 0.749 107 L CB -0.302 41.734 42.059 -0.039 0.000 0.901 107 L HN 0.132 nan 8.230 nan 0.000 0.433 108 L N -1.227 119.986 121.223 -0.016 0.000 2.509 108 L HA -0.025 4.315 4.340 -0.000 0.000 0.222 108 L C 2.177 179.042 176.870 -0.009 0.000 1.123 108 L CA -0.221 54.616 54.840 -0.005 0.000 0.856 108 L CB -0.392 41.667 42.059 0.001 0.000 0.985 108 L HN 0.286 nan 8.230 nan 0.000 0.456 109 L N 1.824 123.038 121.223 -0.015 0.000 2.051 109 L HA -0.163 4.177 4.340 -0.000 0.000 0.214 109 L C -0.202 176.661 176.870 -0.011 0.000 1.076 109 L CA 2.340 57.172 54.840 -0.012 0.000 0.758 109 L CB -1.392 40.658 42.059 -0.015 0.000 0.890 109 L HN 0.155 nan 8.230 nan 0.000 0.433 110 P HA -0.113 nan 4.420 nan 0.000 0.218 110 P C 1.468 178.761 177.300 -0.011 0.000 1.149 110 P CA 1.414 64.507 63.100 -0.012 0.000 0.817 110 P CB -0.041 31.650 31.700 -0.015 0.000 0.785 111 V N -0.429 119.480 119.914 -0.009 0.000 3.646 111 V HA 0.023 4.143 4.120 -0.000 0.000 0.277 111 V C 1.595 177.685 176.094 -0.006 0.000 1.274 111 V CA -0.147 62.148 62.300 -0.008 0.000 1.164 111 V CB -1.443 30.377 31.823 -0.005 0.000 0.926 111 V HN 0.169 nan 8.190 nan 0.000 0.442 112 C N 2.665 121.962 119.300 -0.005 0.000 2.585 112 C HA 0.373 4.832 4.460 -0.000 0.000 0.406 112 C C -1.966 173.022 174.990 -0.004 0.000 1.312 112 C CA -1.613 57.403 59.018 -0.004 0.000 1.924 112 C CB 0.299 28.037 27.740 -0.003 0.000 2.578 112 C HN 0.321 nan 8.230 nan 0.000 0.580 113 P HA 0.081 nan 4.420 nan 0.000 0.261 113 P C -1.665 175.633 177.300 -0.003 0.000 1.183 113 P CA -0.605 62.493 63.100 -0.003 0.000 0.761 113 P CB 0.270 31.969 31.700 -0.002 0.000 0.785 114 P HA -0.269 nan 4.420 nan 0.000 0.217 114 P C 1.166 178.465 177.300 -0.001 0.000 1.148 114 P CA 1.717 64.816 63.100 -0.002 0.000 0.834 114 P CB -0.008 31.691 31.700 -0.003 0.000 0.783 115 E N 0.887 121.087 120.200 -0.001 0.000 2.152 115 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 115 E C 1.592 178.192 176.600 0.000 0.000 0.983 115 E CA 1.166 57.565 56.400 -0.000 0.000 0.818 115 E CB -0.747 28.953 29.700 -0.000 0.000 0.758 115 E HN 0.385 nan 8.360 nan 0.000 0.467 116 E N 0.607 120.807 120.200 0.000 0.000 2.276 116 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 116 E C 1.888 178.489 176.600 0.001 0.000 0.983 116 E CA -0.128 56.272 56.400 0.001 0.000 0.861 116 E CB 0.093 29.794 29.700 0.001 0.000 0.817 116 E HN -0.017 nan 8.360 nan 0.000 0.485 117 K N 1.246 121.646 120.400 0.000 0.000 2.374 117 K HA -0.232 4.088 4.320 -0.000 0.000 0.202 117 K C 0.464 177.065 176.600 0.001 0.000 1.044 117 K CA 1.532 57.819 56.287 -0.000 0.000 0.933 117 K CB -0.048 32.451 32.500 -0.001 0.000 0.745 117 K HN 0.220 nan 8.250 nan 0.000 0.474 118 D N -1.048 119.353 120.400 0.002 0.000 2.269 118 D HA 0.008 4.648 4.640 -0.000 0.000 0.220 118 D C 1.708 178.010 176.300 0.003 0.000 0.962 118 D CA 0.957 54.958 54.000 0.003 0.000 0.884 118 D CB -0.012 40.789 40.800 0.003 0.000 1.023 118 D HN 0.132 nan 8.370 nan 0.000 0.484 119 A N 0.458 123.280 122.820 0.003 0.000 1.968 119 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 119 A C 1.974 179.560 177.584 0.004 0.000 1.169 119 A CA 1.147 53.187 52.037 0.003 0.000 0.638 119 A CB -0.225 18.777 19.000 0.003 0.000 0.812 119 A HN -0.056 nan 8.150 nan 0.000 0.446 120 K N -0.336 120.066 120.400 0.003 0.000 2.002 120 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 120 K C 1.708 178.310 176.600 0.002 0.000 1.048 120 K CA 1.320 57.609 56.287 0.003 0.000 0.930 120 K CB -0.588 31.913 32.500 0.001 0.000 0.714 120 K HN 0.330 nan 8.250 nan 0.000 0.438 121 L N 0.183 121.407 121.223 0.001 0.000 2.265 121 L HA 0.012 4.352 4.340 -0.000 0.000 0.215 121 L C 1.774 178.644 176.870 0.001 0.000 1.117 121 L CA 1.880 56.720 54.840 0.001 0.000 0.782 121 L CB -0.701 41.360 42.059 0.003 0.000 0.914 121 L HN 0.220 nan 8.230 nan 0.000 0.441 122 A N -1.325 121.497 122.820 0.002 0.000 2.021 122 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 122 A C 2.098 179.684 177.584 0.003 0.000 1.163 122 A CA 1.122 53.160 52.037 0.003 0.000 0.676 122 A CB -0.582 18.420 19.000 0.004 0.000 0.818 122 A HN 0.418 nan 8.150 nan 0.000 0.453 123 L N 0.103 121.329 121.223 0.005 0.000 2.072 123 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 123 L C 2.135 179.013 176.870 0.013 0.000 1.079 123 L CA 1.572 56.418 54.840 0.010 0.000 0.752 123 L CB -0.400 41.667 42.059 0.013 0.000 0.906 123 L HN 0.402 nan 8.230 nan 0.000 0.436 124 I N -0.346 120.227 120.570 0.005 0.000 2.163 124 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 124 I C 2.397 178.499 176.117 -0.025 0.000 1.085 124 I CA 1.619 62.916 61.300 -0.005 0.000 1.347 124 I CB -0.433 37.559 38.000 -0.014 0.000 1.044 124 I HN 0.278 nan 8.210 nan 0.000 0.408 125 K N 0.161 120.545 120.400 -0.027 0.000 2.097 125 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 125 K C 2.111 178.689 176.600 -0.036 0.000 1.050 125 K CA 1.016 57.277 56.287 -0.044 0.000 0.938 125 K CB -0.177 32.311 32.500 -0.020 0.000 0.718 125 K HN 0.304 nan 8.250 nan 0.000 0.442 126 E N 1.855 122.048 120.200 -0.011 0.000 2.072 126 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 126 E C 1.640 178.239 176.600 -0.001 0.000 0.985 126 E CA 1.337 57.736 56.400 -0.002 0.000 0.801 126 E CB 0.194 29.896 29.700 0.004 0.000 0.750 126 E HN 0.218 nan 8.360 nan 0.000 0.452 127 K N 0.200 120.612 120.400 0.020 0.000 2.097 127 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 127 K C 2.346 178.995 176.600 0.081 0.000 1.050 127 K CA 1.078 57.407 56.287 0.070 0.000 0.938 127 K CB -0.085 32.529 32.500 0.190 0.000 0.718 127 K HN 0.193 nan 8.250 nan 0.000 0.442 128 I N 1.328 121.877 120.570 -0.034 0.000 2.179 128 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 128 I C 2.168 178.093 176.117 -0.319 0.000 1.088 128 I CA 1.477 62.594 61.300 -0.304 0.000 1.357 128 I CB -0.143 37.513 38.000 -0.574 0.000 1.051 128 I HN 0.129 nan 8.210 nan 0.000 0.409 129 K N 0.388 120.716 120.400 -0.121 0.000 2.062 129 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 129 K C 1.665 178.343 176.600 0.130 0.000 1.051 129 K CA 1.161 57.500 56.287 0.085 0.000 0.941 129 K CB -0.065 32.497 32.500 0.103 0.000 0.719 129 K HN 0.330 nan 8.250 nan 0.000 0.440 130 N N -0.030 118.692 118.700 0.036 0.000 2.388 130 N HA -0.029 4.711 4.740 -0.000 0.000 0.176 130 N C 1.502 176.979 175.510 -0.055 0.000 1.062 130 N CA 0.538 53.597 53.050 0.015 0.000 0.895 130 N CB 0.579 39.064 38.487 -0.003 0.000 1.018 130 N HN 0.183 nan 8.380 nan 0.000 0.456 131 R N -0.602 119.821 120.500 -0.127 0.000 2.196 131 R HA 0.116 4.455 4.340 -0.000 0.000 0.186 131 R C 1.424 177.485 176.300 -0.398 0.000 1.163 131 R CA 0.110 56.018 56.100 -0.320 0.000 1.146 131 R CB -0.147 29.842 30.300 -0.518 0.000 1.113 131 R HN -0.084 nan 8.270 nan 0.000 0.513 132 Y N 0.125 120.397 120.300 -0.046 0.000 2.130 132 Y HA -0.051 4.499 4.550 -0.000 0.000 0.287 132 Y C 2.132 178.116 175.900 0.140 0.000 1.124 132 Y CA 1.210 59.324 58.100 0.023 0.000 1.118 132 Y CB -0.468 38.105 38.460 0.188 0.000 0.994 132 Y HN 0.025 nan 8.280 nan 0.000 0.497 133 F N -0.188 119.711 119.950 -0.085 0.000 2.126 133 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 133 F C -0.505 175.000 175.800 -0.492 0.000 1.096 133 F CA 0.529 58.244 58.000 -0.476 0.000 1.255 133 F CB -2.389 35.879 39.000 -1.221 0.000 0.997 133 F HN 0.067 nan 8.300 nan 0.000 0.479 134 P HA -0.121 nan 4.420 nan 0.000 0.217 134 P C 1.597 178.873 177.300 -0.040 0.000 1.150 134 P CA 2.152 65.308 63.100 0.094 0.000 0.832 134 P CB -0.142 31.629 31.700 0.119 0.000 0.787 135 A N -1.223 121.490 122.820 -0.178 0.000 1.877 135 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 135 A C 1.861 179.205 177.584 -0.400 0.000 1.186 135 A CA 1.529 53.361 52.037 -0.341 0.000 0.620 135 A CB -1.756 16.915 19.000 -0.549 0.000 0.822 135 A HN 0.077 nan 8.150 nan 0.000 0.443 136 F N -0.276 119.593 119.950 -0.135 0.000 2.259 136 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 136 F C 2.278 177.962 175.800 -0.194 0.000 1.088 136 F CA 1.329 59.197 58.000 -0.221 0.000 1.358 136 F CB -0.557 38.309 39.000 -0.223 0.000 1.040 136 F HN 0.303 nan 8.300 nan 0.000 0.505 137 E N 1.030 121.239 120.200 0.015 0.000 2.077 137 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 137 E C 2.187 178.783 176.600 -0.007 0.000 0.989 137 E CA 1.437 57.861 56.400 0.040 0.000 0.800 137 E CB -0.199 29.623 29.700 0.204 0.000 0.746 137 E HN 0.274 nan 8.360 nan 0.000 0.452 138 K N -0.354 120.026 120.400 -0.033 0.000 2.097 138 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 138 K C 1.911 178.436 176.600 -0.125 0.000 1.049 138 K CA 1.337 57.587 56.287 -0.061 0.000 0.933 138 K CB -0.006 32.458 32.500 -0.061 0.000 0.717 138 K HN 0.074 nan 8.250 nan 0.000 0.442 139 V N 1.651 121.464 119.914 -0.170 0.000 2.307 139 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 139 V C 2.292 178.093 176.094 -0.489 0.000 1.045 139 V CA 1.556 63.703 62.300 -0.254 0.000 1.024 139 V CB -0.319 31.346 31.823 -0.264 0.000 0.651 139 V HN 0.323 nan 8.190 nan 0.000 0.449 140 L N -0.283 120.759 121.223 -0.301 0.000 2.093 140 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 140 L C 2.591 179.332 176.870 -0.215 0.000 1.085 140 L CA 1.670 56.361 54.840 -0.249 0.000 0.755 140 L CB -0.554 41.474 42.059 -0.053 0.000 0.904 140 L HN 0.293 nan 8.230 nan 0.000 0.435 141 K N 0.071 120.383 120.400 -0.146 0.000 2.097 141 K HA -0.164 4.155 4.320 -0.000 0.000 0.205 141 K C 2.381 178.930 176.600 -0.086 0.000 1.050 141 K CA 1.542 57.784 56.287 -0.075 0.000 0.938 141 K CB 0.047 32.523 32.500 -0.039 0.000 0.718 141 K HN 0.357 nan 8.250 nan 0.000 0.442 142 S N 0.548 116.154 115.700 -0.157 0.000 2.368 142 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 142 S C 1.811 176.405 174.600 -0.009 0.000 1.029 142 S CA 1.446 59.592 58.200 -0.091 0.000 0.988 142 S CB -0.543 62.603 63.200 -0.090 0.000 0.838 142 S HN 0.644 nan 8.310 nan 0.000 0.462 143 H N -0.875 118.218 119.070 0.039 0.000 2.648 143 H HA 0.522 5.078 4.556 -0.000 0.000 0.265 143 H C 1.524 176.870 175.328 0.031 0.000 0.961 143 H CA -0.376 55.696 56.048 0.041 0.000 1.185 143 H CB -0.863 28.935 29.762 0.060 0.000 1.449 143 H HN 0.483 nan 8.280 nan 0.000 0.523 144 G N 0.681 109.658 108.800 0.295 0.000 2.233 144 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.270 144 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.270 144 G C -0.058 174.958 174.900 0.192 0.000 1.011 144 G CA 0.676 45.890 45.100 0.189 0.000 0.762 144 G HN 0.627 nan 8.290 nan 0.000 0.511 145 Q N -0.933 119.055 119.800 0.314 0.000 2.180 145 Q HA 0.431 4.770 4.340 -0.000 0.000 0.241 145 Q C 0.557 176.552 176.000 -0.008 0.000 0.970 145 Q CA -0.732 55.081 55.803 0.016 0.000 0.919 145 Q CB 0.769 29.363 28.738 -0.240 0.000 1.222 145 Q HN 0.085 nan 8.270 nan 0.000 0.482 146 D N -0.428 119.881 120.400 -0.151 0.000 2.219 146 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 146 D C -0.303 175.661 176.300 -0.560 0.000 0.970 146 D CA 1.419 55.176 54.000 -0.405 0.000 0.851 146 D CB 0.171 40.577 40.800 -0.657 0.000 0.943 146 D HN 0.295 nan 8.370 nan 0.000 0.488 147 Y N -0.713 119.591 120.300 0.006 0.000 2.528 147 Y HA 0.336 4.886 4.550 -0.000 0.000 0.335 147 Y C 1.336 177.289 175.900 0.088 0.000 1.093 147 Y CA -0.887 57.229 58.100 0.026 0.000 1.134 147 Y CB 1.188 39.648 38.460 -0.001 0.000 1.253 147 Y HN -0.349 nan 8.280 nan 0.000 0.478 148 L N 0.493 121.907 121.223 0.318 0.000 2.017 148 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 148 L C -0.212 176.927 176.870 0.448 0.000 1.073 148 L CA 1.081 56.142 54.840 0.368 0.000 0.745 148 L CB -0.127 42.094 42.059 0.271 0.000 0.894 148 L HN 0.321 nan 8.230 nan 0.000 0.432 149 V N -0.847 119.252 119.914 0.308 0.000 2.588 149 V HA 0.518 4.638 4.120 -0.000 0.000 0.304 149 V C 0.647 176.800 176.094 0.098 0.000 1.042 149 V CA -0.264 62.173 62.300 0.228 0.000 0.877 149 V CB 1.182 33.133 31.823 0.213 0.000 0.996 149 V HN 0.433 nan 8.190 nan 0.000 0.425 150 G N 4.433 113.265 108.800 0.053 0.000 2.203 150 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.263 150 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.263 150 G C 0.622 175.517 174.900 -0.008 0.000 1.012 150 G CA 0.784 45.891 45.100 0.011 0.000 0.749 150 G HN 1.404 nan 8.290 nan 0.000 0.512 151 N N -1.285 117.413 118.700 -0.004 0.000 2.696 151 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 151 N C 0.105 175.661 175.510 0.076 0.000 1.090 151 N CA 2.349 55.444 53.050 0.075 0.000 0.716 151 N CB -0.717 37.782 38.487 0.020 0.000 1.020 151 N HN 1.122 nan 8.380 nan 0.000 0.548 152 K N -0.257 120.070 120.400 -0.122 0.000 2.527 152 K HA 0.409 4.729 4.320 -0.000 0.000 0.260 152 K C -0.902 175.264 176.600 -0.723 0.000 0.937 152 K CA -0.924 55.096 56.287 -0.444 0.000 0.826 152 K CB 1.057 33.431 32.500 -0.210 0.000 1.359 152 K HN 0.047 nan 8.250 nan 0.000 0.434 153 L N 2.827 123.432 121.223 -1.031 0.000 2.490 153 L HA 0.226 4.566 4.340 -0.000 0.000 0.274 153 L C -0.623 176.091 176.870 -0.260 0.000 1.201 153 L CA 1.139 55.581 54.840 -0.663 0.000 0.869 153 L CB 0.641 42.436 42.059 -0.439 0.000 1.123 153 L HN 0.756 nan 8.230 nan 0.000 0.484 154 S N 3.798 119.421 115.700 -0.128 0.000 2.671 154 S HA 0.499 4.969 4.470 -0.000 0.000 0.277 154 S C 0.688 175.222 174.600 -0.109 0.000 1.165 154 S CA -0.422 57.732 58.200 -0.076 0.000 0.822 154 S CB 1.195 64.392 63.200 -0.006 0.000 1.150 154 S HN 0.804 nan 8.310 nan 0.000 0.479 155 R N 0.238 120.636 120.500 -0.169 0.000 2.159 155 R HA -0.036 4.304 4.340 -0.000 0.000 0.237 155 R C 1.927 178.018 176.300 -0.348 0.000 1.131 155 R CA 1.526 57.395 56.100 -0.386 0.000 0.982 155 R CB -1.152 28.909 30.300 -0.398 0.000 0.868 155 R HN 0.654 nan 8.270 nan 0.000 0.453 156 A N 2.170 124.948 122.820 -0.070 0.000 1.877 156 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 156 A C 1.693 179.261 177.584 -0.027 0.000 1.186 156 A CA 1.793 53.862 52.037 0.053 0.000 0.620 156 A CB -0.439 18.688 19.000 0.212 0.000 0.822 156 A HN 0.419 nan 8.150 nan 0.000 0.443 157 D N 0.146 120.538 120.400 -0.013 0.000 2.097 157 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 157 D C 1.997 178.258 176.300 -0.065 0.000 0.989 157 D CA 1.302 55.301 54.000 -0.003 0.000 0.827 157 D CB -0.315 40.554 40.800 0.115 0.000 0.966 157 D HN 0.333 nan 8.370 nan 0.000 0.456 158 I N 1.590 122.090 120.570 -0.118 0.000 2.127 158 I HA -0.239 3.931 4.170 -0.000 0.000 0.241 158 I C 2.372 178.358 176.117 -0.218 0.000 1.075 158 I CA 1.472 62.691 61.300 -0.134 0.000 1.334 158 I CB -1.593 36.279 38.000 -0.214 0.000 1.040 158 I HN 0.117 nan 8.210 nan 0.000 0.405 159 H N 0.216 119.184 119.070 -0.169 0.000 2.387 159 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 159 H C 2.147 177.288 175.328 -0.311 0.000 1.090 159 H CA 1.176 57.078 56.048 -0.244 0.000 1.332 159 H CB -0.498 29.165 29.762 -0.165 0.000 1.386 159 H HN 0.211 nan 8.280 nan 0.000 0.516 160 L N 0.362 121.473 121.223 -0.186 0.000 2.027 160 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 160 L C 2.394 179.083 176.870 -0.301 0.000 1.074 160 L CA 1.085 55.729 54.840 -0.326 0.000 0.745 160 L CB -0.756 41.041 42.059 -0.437 0.000 0.898 160 L HN -0.038 nan 8.230 nan 0.000 0.433 161 V N 0.147 119.922 119.914 -0.232 0.000 2.343 161 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 161 V C 2.628 178.551 176.094 -0.284 0.000 1.051 161 V CA 1.991 64.204 62.300 -0.145 0.000 1.036 161 V CB -0.670 31.186 31.823 0.053 0.000 0.654 161 V HN 0.652 nan 8.190 nan 0.000 0.451 162 E N -0.034 119.717 120.200 -0.748 0.000 2.085 162 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 162 E C 2.196 178.216 176.600 -0.966 0.000 0.994 162 E CA 1.769 57.309 56.400 -1.434 0.000 0.801 162 E CB -0.174 28.529 29.700 -1.662 0.000 0.743 162 E HN 0.489 nan 8.360 nan 0.000 0.453 163 L N 0.843 121.734 121.223 -0.554 0.000 2.083 163 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 163 L C 2.171 178.952 176.870 -0.150 0.000 1.083 163 L CA 1.342 56.012 54.840 -0.284 0.000 0.752 163 L CB -0.204 41.778 42.059 -0.129 0.000 0.899 163 L HN 0.222 nan 8.230 nan 0.000 0.433 164 L N -1.891 119.226 121.223 -0.176 0.000 2.191 164 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 164 L C 2.262 179.051 176.870 -0.135 0.000 1.103 164 L CA 1.111 55.876 54.840 -0.124 0.000 0.769 164 L CB -0.631 41.282 42.059 -0.244 0.000 0.908 164 L HN 0.286 nan 8.230 nan 0.000 0.438 165 Y N -1.537 118.661 120.300 -0.169 0.000 2.263 165 Y HA -0.213 4.337 4.550 -0.000 0.000 0.292 165 Y C 2.409 178.346 175.900 0.061 0.000 1.130 165 Y CA 1.286 59.355 58.100 -0.052 0.000 1.179 165 Y CB -0.233 38.212 38.460 -0.025 0.000 0.998 165 Y HN 0.047 nan 8.280 nan 0.000 0.532 166 Y N -1.551 118.859 120.300 0.183 0.000 2.242 166 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 166 Y C 2.464 178.418 175.900 0.090 0.000 1.137 166 Y CA 0.334 58.505 58.100 0.120 0.000 1.181 166 Y CB -1.262 37.237 38.460 0.064 0.000 0.989 166 Y HN -0.108 nan 8.280 nan 0.000 0.527 167 V N 0.227 120.281 119.914 0.233 0.000 2.427 167 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 167 V C 2.331 178.511 176.094 0.143 0.000 1.051 167 V CA 2.021 64.424 62.300 0.172 0.000 1.048 167 V CB -0.541 31.425 31.823 0.239 0.000 0.666 167 V HN 0.393 nan 8.190 nan 0.000 0.456 168 E N 0.483 120.756 120.200 0.122 0.000 2.118 168 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 168 E C 2.069 178.734 176.600 0.109 0.000 0.992 168 E CA 1.682 58.132 56.400 0.085 0.000 0.804 168 E CB -0.118 29.588 29.700 0.011 0.000 0.741 168 E HN 0.717 nan 8.360 nan 0.000 0.458 169 E N -0.126 120.167 120.200 0.154 0.000 2.268 169 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 169 E C 1.948 178.612 176.600 0.107 0.000 0.995 169 E CA 0.503 56.991 56.400 0.147 0.000 0.836 169 E CB 0.083 29.901 29.700 0.198 0.000 0.763 169 E HN 0.246 nan 8.360 nan 0.000 0.491 170 L N 0.474 121.759 121.223 0.103 0.000 2.202 170 L HA 0.069 4.409 4.340 -0.000 0.000 0.205 170 L C -0.099 176.805 176.870 0.057 0.000 1.083 170 L CA 0.995 55.878 54.840 0.070 0.000 0.790 170 L CB 0.802 42.899 42.059 0.064 0.000 0.942 170 L HN -0.093 nan 8.230 nan 0.000 0.452 171 D N -2.505 117.935 120.400 0.065 0.000 2.192 171 D HA 0.055 4.695 4.640 -0.000 0.000 0.200 171 D C 0.324 176.668 176.300 0.073 0.000 1.281 171 D CA 0.156 54.191 54.000 0.058 0.000 0.895 171 D CB 0.509 41.335 40.800 0.044 0.000 1.643 171 D HN -0.102 nan 8.370 nan 0.000 0.510 172 S N 0.806 116.546 115.700 0.067 0.000 2.469 172 S HA -0.133 4.337 4.470 -0.000 0.000 0.238 172 S C 1.932 176.578 174.600 0.077 0.000 0.998 172 S CA 1.222 59.462 58.200 0.067 0.000 0.957 172 S CB -0.018 63.212 63.200 0.050 0.000 0.764 172 S HN 0.620 nan 8.310 nan 0.000 0.514 173 S N 1.889 117.633 115.700 0.074 0.000 2.436 173 S HA 0.101 4.571 4.470 -0.000 0.000 0.228 173 S C 1.736 176.409 174.600 0.120 0.000 1.014 173 S CA 0.251 58.496 58.200 0.076 0.000 0.950 173 S CB -0.628 62.604 63.200 0.054 0.000 0.784 173 S HN 0.427 nan 8.310 nan 0.000 0.504 174 L N 0.794 122.105 121.223 0.146 0.000 2.043 174 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 174 L C 2.579 179.725 176.870 0.459 0.000 1.075 174 L CA 1.766 56.740 54.840 0.222 0.000 0.752 174 L CB -0.487 41.642 42.059 0.116 0.000 0.891 174 L HN 0.379 nan 8.230 nan 0.000 0.432 175 I N -0.509 120.323 120.570 0.438 0.000 3.111 175 I HA -0.199 3.971 4.170 -0.000 0.000 0.272 175 I C 2.514 178.834 176.117 0.339 0.000 1.268 175 I CA 0.741 62.339 61.300 0.495 0.000 1.467 175 I CB 0.056 38.194 38.000 0.230 0.000 1.087 175 I HN 0.350 nan 8.210 nan 0.000 0.467 176 S N 0.743 116.556 115.700 0.189 0.000 2.372 176 S HA -0.259 4.211 4.470 -0.000 0.000 0.227 176 S C 1.904 176.477 174.600 -0.045 0.000 1.044 176 S CA 1.763 59.998 58.200 0.058 0.000 1.050 176 S CB -1.139 62.079 63.200 0.031 0.000 0.901 176 S HN 0.629 nan 8.310 nan 0.000 0.447 177 S N 0.207 115.785 115.700 -0.204 0.000 2.701 177 S HA 0.300 4.770 4.470 -0.000 0.000 0.220 177 S C -0.200 173.947 174.600 -0.755 0.000 0.954 177 S CA -0.570 57.333 58.200 -0.495 0.000 0.936 177 S CB -0.789 62.034 63.200 -0.628 0.000 0.777 177 S HN 0.472 nan 8.310 nan 0.000 0.518 178 F N 2.011 121.983 119.950 0.038 0.000 2.550 178 F HA 0.420 4.947 4.527 -0.000 0.000 0.348 178 F C -1.756 174.023 175.800 -0.035 0.000 1.219 178 F CA -2.540 55.462 58.000 0.004 0.000 1.203 178 F CB 1.271 40.272 39.000 0.001 0.000 1.436 178 F HN -0.036 nan 8.300 nan 0.000 0.541 179 P HA -0.203 nan 4.420 nan 0.000 0.216 179 P C 1.656 178.967 177.300 0.019 0.000 1.153 179 P CA 1.575 64.689 63.100 0.024 0.000 0.858 179 P CB 0.535 32.234 31.700 -0.001 0.000 0.789 180 L N -1.316 119.926 121.223 0.031 0.000 2.131 180 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 180 L C 2.847 179.700 176.870 -0.028 0.000 1.092 180 L CA 1.075 55.917 54.840 0.003 0.000 0.759 180 L CB -0.856 41.209 42.059 0.010 0.000 0.903 180 L HN -0.078 nan 8.230 nan 0.000 0.435 181 L N -0.485 120.717 121.223 -0.034 0.000 2.156 181 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 181 L C 2.604 179.401 176.870 -0.122 0.000 1.095 181 L CA 1.112 55.870 54.840 -0.138 0.000 0.770 181 L CB -0.345 41.540 42.059 -0.290 0.000 0.914 181 L HN 0.228 nan 8.230 nan 0.000 0.439 182 K N 0.196 120.560 120.400 -0.060 0.000 2.025 182 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 182 K C 2.256 178.825 176.600 -0.051 0.000 1.049 182 K CA 1.341 57.596 56.287 -0.054 0.000 0.933 182 K CB -0.207 32.282 32.500 -0.017 0.000 0.714 182 K HN 0.244 nan 8.250 nan 0.000 0.438 183 A N 1.548 124.344 122.820 -0.040 0.000 1.883 183 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 183 A C 2.124 179.677 177.584 -0.052 0.000 1.186 183 A CA 1.320 53.333 52.037 -0.040 0.000 0.624 183 A CB -0.602 18.377 19.000 -0.036 0.000 0.822 183 A HN 0.264 nan 8.150 nan 0.000 0.444 184 L N -0.013 121.170 121.223 -0.067 0.000 2.046 184 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 184 L C 2.304 179.147 176.870 -0.045 0.000 1.077 184 L CA 2.691 57.487 54.840 -0.073 0.000 0.747 184 L CB -0.513 41.495 42.059 -0.085 0.000 0.896 184 L HN 0.465 nan 8.230 nan 0.000 0.432 185 K N -1.414 118.949 120.400 -0.061 0.000 2.063 185 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 185 K C 1.825 178.442 176.600 0.029 0.000 1.048 185 K CA 1.976 58.242 56.287 -0.035 0.000 0.928 185 K CB -0.182 32.240 32.500 -0.130 0.000 0.713 185 K HN 0.447 nan 8.250 nan 0.000 0.442 186 T N 0.579 115.134 114.554 0.002 0.000 2.668 186 T HA -0.139 4.211 4.350 -0.000 0.000 0.262 186 T C 1.818 176.540 174.700 0.036 0.000 1.045 186 T CA 1.357 63.472 62.100 0.025 0.000 1.152 186 T CB -0.274 68.596 68.868 0.003 0.000 0.864 186 T HN 0.338 nan 8.240 nan 0.000 0.419 187 R N 0.619 121.122 120.500 0.005 0.000 2.113 187 R HA -0.128 4.212 4.340 -0.000 0.000 0.244 187 R C 2.225 178.549 176.300 0.039 0.000 1.142 187 R CA 1.606 57.703 56.100 -0.005 0.000 0.953 187 R CB -0.384 29.875 30.300 -0.068 0.000 0.860 187 R HN 0.279 nan 8.270 nan 0.000 0.438 188 I N 0.719 121.328 120.570 0.065 0.000 2.353 188 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 188 I C 2.102 178.307 176.117 0.146 0.000 1.119 188 I CA 1.169 62.542 61.300 0.122 0.000 1.417 188 I CB -0.991 37.094 38.000 0.141 0.000 1.078 188 I HN 0.165 nan 8.210 nan 0.000 0.421 189 S N 1.358 117.157 115.700 0.166 0.000 2.447 189 S HA -0.075 4.395 4.470 -0.000 0.000 0.233 189 S C 1.516 176.178 174.600 0.104 0.000 1.006 189 S CA 0.761 59.069 58.200 0.180 0.000 0.957 189 S CB -0.219 63.132 63.200 0.251 0.000 0.773 189 S HN 0.475 nan 8.310 nan 0.000 0.507 190 N N 1.072 119.821 118.700 0.082 0.000 2.412 190 N HA 0.171 4.911 4.740 -0.000 0.000 0.184 190 N C 0.009 175.548 175.510 0.049 0.000 1.101 190 N CA 0.104 53.186 53.050 0.055 0.000 0.881 190 N CB -0.143 38.370 38.487 0.043 0.000 0.969 190 N HN 0.392 nan 8.380 nan 0.000 0.459 191 L N 2.007 123.267 121.223 0.062 0.000 2.499 191 L HA 0.041 4.381 4.340 -0.000 0.000 0.273 191 L C -0.945 175.943 176.870 0.030 0.000 1.195 191 L CA -1.112 53.760 54.840 0.054 0.000 0.882 191 L CB 0.354 42.454 42.059 0.068 0.000 1.133 191 L HN -0.145 nan 8.230 nan 0.000 0.483 192 P HA -0.245 nan 4.420 nan 0.000 0.217 192 P C 1.524 178.821 177.300 -0.005 0.000 1.158 192 P CA 1.953 65.056 63.100 0.005 0.000 0.887 192 P CB 0.018 31.719 31.700 0.002 0.000 0.792 193 T N -3.748 110.799 114.554 -0.012 0.000 2.857 193 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 193 T C 1.794 176.477 174.700 -0.029 0.000 1.048 193 T CA 1.195 63.276 62.100 -0.031 0.000 1.139 193 T CB -1.405 67.431 68.868 -0.054 0.000 0.874 193 T HN -0.099 nan 8.240 nan 0.000 0.455 194 V N 1.727 121.631 119.914 -0.016 0.000 2.323 194 V HA -0.074 4.046 4.120 -0.000 0.000 0.244 194 V C 2.806 178.893 176.094 -0.013 0.000 1.041 194 V CA 1.710 63.998 62.300 -0.020 0.000 1.025 194 V CB -0.710 31.138 31.823 0.042 0.000 0.656 194 V HN 0.442 nan 8.190 nan 0.000 0.451 195 K N 0.550 120.951 120.400 0.001 0.000 2.074 195 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 195 K C 2.346 178.928 176.600 -0.030 0.000 1.048 195 K CA 1.942 58.224 56.287 -0.008 0.000 0.926 195 K CB -0.212 32.292 32.500 0.006 0.000 0.713 195 K HN 0.409 nan 8.250 nan 0.000 0.444 196 K N 0.059 120.449 120.400 -0.017 0.000 2.097 196 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 196 K C 2.023 178.606 176.600 -0.029 0.000 1.049 196 K CA 1.384 57.656 56.287 -0.025 0.000 0.933 196 K CB -0.257 32.233 32.500 -0.017 0.000 0.717 196 K HN 0.153 nan 8.250 nan 0.000 0.442 197 F N 1.792 121.619 119.950 -0.204 0.000 2.259 197 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 197 F C 1.749 177.352 175.800 -0.328 0.000 1.088 197 F CA 0.856 58.687 58.000 -0.282 0.000 1.358 197 F CB -0.023 38.740 39.000 -0.394 0.000 1.040 197 F HN -0.061 nan 8.300 nan 0.000 0.505 198 L N -0.082 120.965 121.223 -0.294 0.000 2.465 198 L HA -0.063 4.277 4.340 -0.000 0.000 0.224 198 L C 0.896 177.617 176.870 -0.249 0.000 1.145 198 L CA 0.377 55.003 54.840 -0.356 0.000 0.834 198 L CB -0.609 41.316 42.059 -0.225 0.000 0.944 198 L HN 0.141 nan 8.230 nan 0.000 0.451 199 Q N 0.828 120.514 119.800 -0.190 0.000 2.354 199 Q HA 0.182 4.522 4.340 -0.000 0.000 0.244 199 Q C -2.012 173.897 176.000 -0.151 0.000 0.969 199 Q CA -1.998 53.726 55.803 -0.132 0.000 0.885 199 Q CB 0.454 29.139 28.738 -0.089 0.000 1.241 199 Q HN -0.030 nan 8.270 nan 0.000 0.461 200 P HA -0.070 nan 4.420 nan 0.000 0.266 200 P C 0.381 177.624 177.300 -0.095 0.000 1.195 200 P CA 0.831 63.874 63.100 -0.095 0.000 0.768 200 P CB 0.541 32.205 31.700 -0.060 0.000 0.838 201 G N 1.317 110.060 108.800 -0.095 0.000 2.217 201 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 201 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 201 G C 0.428 175.268 174.900 -0.100 0.000 0.990 201 G CA 0.343 45.395 45.100 -0.080 0.000 0.627 201 G HN 0.891 nan 8.290 nan 0.000 0.522 202 S N 0.497 116.101 115.700 -0.159 0.000 2.608 202 S HA 0.561 5.031 4.470 -0.000 0.000 0.261 202 S C -0.814 173.690 174.600 -0.159 0.000 1.314 202 S CA -0.145 57.942 58.200 -0.189 0.000 0.992 202 S CB 1.479 64.467 63.200 -0.352 0.000 0.935 202 S HN 0.024 nan 8.310 nan 0.000 0.564 203 P HA 0.108 nan 4.420 nan 0.000 0.242 203 P C 0.306 177.672 177.300 0.111 0.000 1.197 203 P CA 0.152 63.319 63.100 0.112 0.000 0.765 203 P CB -0.029 31.819 31.700 0.246 0.000 0.936 204 R N 1.525 121.836 120.500 -0.315 0.000 2.583 204 R HA 0.019 4.358 4.340 -0.000 0.000 0.274 204 R C 0.123 176.384 176.300 -0.066 0.000 0.998 204 R CA 0.522 56.374 56.100 -0.414 0.000 1.081 204 R CB 0.239 29.863 30.300 -1.127 0.000 0.940 204 R HN -0.121 nan 8.270 nan 0.000 0.413 205 K N 5.514 125.982 120.400 0.113 0.000 2.118 205 K HA 0.414 4.734 4.320 -0.000 0.000 0.254 205 K C -2.237 174.434 176.600 0.117 0.000 0.961 205 K CA -1.889 54.477 56.287 0.131 0.000 0.876 205 K CB 1.471 34.094 32.500 0.205 0.000 1.077 205 K HN 0.577 nan 8.250 nan 0.000 0.440 206 P HA 0.322 nan 4.420 nan 0.000 0.278 206 P C -2.601 174.747 177.300 0.080 0.000 1.266 206 P CA -1.725 61.419 63.100 0.073 0.000 0.807 206 P CB -0.280 31.443 31.700 0.037 0.000 1.094 207 P HA 0.165 nan 4.420 nan 0.000 0.267 207 P C 0.061 177.376 177.300 0.025 0.000 1.200 207 P CA 0.300 63.427 63.100 0.045 0.000 0.772 207 P CB 0.200 31.932 31.700 0.053 0.000 0.855 208 M N 3.781 123.385 119.600 0.007 0.000 2.184 208 M HA 0.117 4.597 4.480 -0.000 0.000 0.351 208 M C 0.062 176.361 176.300 -0.001 0.000 1.395 208 M CA 0.239 55.543 55.300 0.006 0.000 1.117 208 M CB 0.090 32.692 32.600 0.004 0.000 1.708 208 M HN 0.369 nan 8.290 nan 0.000 0.468 209 D N 0.000 120.398 120.400 -0.003 0.000 6.856 209 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 209 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 209 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 209 D HN 0.000 nan 8.370 nan 0.000 0.683