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 2r3x_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN ARGLMESTRW 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 SPRKPPMDEK SLEEARKIFR F 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 0.000 177.600 177.584 0.027 0.000 1.274 2 A CA 0.000 52.053 52.037 0.026 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 E N 1.130 121.349 120.200 0.032 0.000 2.222 3 E HA 0.488 4.836 4.350 -0.005 0.000 0.267 3 E C -1.107 175.522 176.600 0.048 0.000 0.884 3 E CA -0.810 55.610 56.400 0.032 0.000 0.764 3 E CB 1.900 31.615 29.700 0.025 0.000 1.169 3 E HN 0.320 nan 8.360 nan 0.000 0.413 4 K N 2.579 123.007 120.400 0.048 0.000 2.518 4 K HA 0.061 4.378 4.320 -0.005 0.000 0.276 4 K C -2.252 174.398 176.600 0.083 0.000 0.974 4 K CA -1.059 55.270 56.287 0.070 0.000 0.986 4 K CB -0.220 32.315 32.500 0.058 0.000 0.901 4 K HN 0.219 nan 8.250 nan 0.000 0.497 5 P HA -0.040 nan 4.420 nan 0.000 0.267 5 P C -1.072 176.280 177.300 0.086 0.000 1.200 5 P CA 0.196 63.357 63.100 0.101 0.000 0.772 5 P CB 0.473 32.243 31.700 0.117 0.000 0.855 6 K N 3.288 123.709 120.400 0.036 0.000 2.413 6 K HA 0.390 4.707 4.320 -0.005 0.000 0.257 6 K C -1.063 175.485 176.600 -0.087 0.000 0.946 6 K CA -0.504 55.760 56.287 -0.039 0.000 0.823 6 K CB 0.575 33.039 32.500 -0.059 0.000 1.109 6 K HN 0.387 nan 8.250 nan 0.000 0.427 7 L N 5.516 126.654 121.223 -0.141 0.000 2.257 7 L HA 0.341 4.678 4.340 -0.005 0.000 0.290 7 L C -0.092 176.684 176.870 -0.157 0.000 1.044 7 L CA -0.818 53.962 54.840 -0.101 0.000 0.810 7 L CB 0.864 42.851 42.059 -0.121 0.000 1.193 7 L HN 0.555 nan 8.230 nan 0.000 0.425 8 H N 4.191 123.316 119.070 0.093 0.000 2.594 8 H HA 0.416 4.969 4.556 -0.005 0.000 0.304 8 H C -1.191 174.350 175.328 0.355 0.000 1.068 8 H CA -0.137 56.013 56.048 0.170 0.000 1.308 8 H CB 1.528 31.387 29.762 0.162 0.000 1.409 8 H HN 0.488 nan 8.280 nan 0.000 0.460 9 Y N 2.662 123.134 120.300 0.285 0.000 2.788 9 Y HA 0.164 4.712 4.550 -0.004 0.000 0.335 9 Y C -1.177 175.047 175.900 0.539 0.000 1.287 9 Y CA -1.762 56.588 58.100 0.416 0.000 1.068 9 Y CB 1.110 39.771 38.460 0.334 0.000 1.340 9 Y HN 0.446 nan 8.280 nan 0.000 0.449 10 F N 1.219 121.086 119.950 -0.138 0.000 2.375 10 F HA 0.436 4.960 4.527 -0.005 0.000 0.313 10 F C 0.349 176.298 175.800 0.248 0.000 1.176 10 F CA -0.847 57.173 58.000 0.033 0.000 1.142 10 F CB 0.535 39.464 39.000 -0.118 0.000 1.275 10 F HN 0.446 nan 8.300 nan 0.000 0.544 11 N N 2.170 120.812 118.700 -0.097 0.000 2.739 11 N HA 0.441 5.178 4.740 -0.005 0.000 0.266 11 N C -1.246 173.980 175.510 -0.473 0.000 1.168 11 N CA 0.300 53.083 53.050 -0.444 0.000 1.055 11 N CB -0.265 37.696 38.487 -0.877 0.000 1.393 11 N HN 0.938 nan 8.380 nan 0.000 0.514 12 A N 2.478 125.032 122.820 -0.443 0.000 2.583 12 A HA 0.373 4.691 4.320 -0.005 0.000 0.292 12 A C 0.665 178.183 177.584 -0.110 0.000 1.045 12 A CA -0.682 51.081 52.037 -0.456 0.000 0.672 12 A CB 0.887 19.195 19.000 -1.153 0.000 1.283 12 A HN 0.448 nan 8.150 nan 0.000 0.419 13 R N 0.594 121.085 120.500 -0.015 0.000 2.092 13 R HA 0.174 4.511 4.340 -0.005 0.000 0.226 13 R C 1.839 178.225 176.300 0.142 0.000 1.140 13 R CA 2.013 58.164 56.100 0.085 0.000 0.910 13 R CB -0.648 29.676 30.300 0.040 0.000 0.822 13 R HN 1.842 nan 8.270 nan 0.000 0.433 14 G N 0.843 109.761 108.800 0.197 0.000 2.661 14 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.327 14 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.327 14 G C 0.627 175.574 174.900 0.078 0.000 1.320 14 G CA 0.623 45.916 45.100 0.322 0.000 0.997 14 G HN 0.327 nan 8.290 nan 0.000 0.543 15 L N -0.230 120.965 121.223 -0.047 0.000 2.591 15 L HA 0.251 4.588 4.340 -0.005 0.000 0.228 15 L C 2.549 179.203 176.870 -0.360 0.000 1.133 15 L CA 1.044 55.770 54.840 -0.190 0.000 0.880 15 L CB -0.117 41.869 42.059 -0.122 0.000 1.033 15 L HN 0.525 nan 8.230 nan 0.000 0.450 16 M N -0.418 118.833 119.600 -0.582 0.000 2.492 16 M HA 0.019 4.496 4.480 -0.005 0.000 0.255 16 M C 1.774 178.001 176.300 -0.122 0.000 1.139 16 M CA 1.049 56.090 55.300 -0.432 0.000 1.096 16 M CB 0.176 32.420 32.600 -0.594 0.000 1.360 16 M HN -0.058 nan 8.290 nan 0.000 0.480 17 E N -0.046 120.154 120.200 0.000 0.000 2.118 17 E HA -0.163 4.185 4.350 -0.005 0.000 0.195 17 E C 1.828 178.597 176.600 0.282 0.000 0.992 17 E CA 1.978 58.510 56.400 0.220 0.000 0.804 17 E CB -0.165 29.720 29.700 0.309 0.000 0.741 17 E HN 0.641 nan 8.360 nan 0.000 0.458 18 S N -1.570 114.202 115.700 0.121 0.000 2.402 18 S HA -0.111 4.357 4.470 -0.005 0.000 0.229 18 S C 2.076 176.740 174.600 0.107 0.000 1.021 18 S CA 1.334 59.592 58.200 0.098 0.000 0.974 18 S CB -0.599 62.551 63.200 -0.083 0.000 0.800 18 S HN 0.204 nan 8.310 nan 0.000 0.484 19 T N 2.374 116.931 114.554 0.005 0.000 2.777 19 T HA 0.014 4.361 4.350 -0.005 0.000 0.266 19 T C 1.972 176.580 174.700 -0.154 0.000 1.040 19 T CA 1.204 63.264 62.100 -0.067 0.000 1.141 19 T CB -0.222 68.569 68.868 -0.127 0.000 0.868 19 T HN 0.450 nan 8.240 nan 0.000 0.444 20 R N -0.211 120.211 120.500 -0.129 0.000 2.083 20 R HA -0.111 4.227 4.340 -0.005 0.000 0.237 20 R C 2.303 178.449 176.300 -0.256 0.000 1.137 20 R CA 1.645 57.641 56.100 -0.174 0.000 0.951 20 R CB -0.410 30.010 30.300 0.200 0.000 0.851 20 R HN 0.409 nan 8.270 nan 0.000 0.434 21 W N 0.812 121.916 121.300 -0.327 0.000 2.335 21 W HA -0.195 4.462 4.660 -0.005 0.000 0.311 21 W C 2.136 178.398 176.519 -0.428 0.000 1.213 21 W CA 0.907 57.913 57.345 -0.564 0.000 1.274 21 W CB -0.643 28.724 29.460 -0.156 0.000 1.148 21 W HN 0.088 nan 8.180 nan 0.000 0.498 22 L N -0.206 121.027 121.223 0.017 0.000 2.056 22 L HA -0.119 4.218 4.340 -0.005 0.000 0.207 22 L C 2.158 178.963 176.870 -0.108 0.000 1.078 22 L CA 1.808 56.631 54.840 -0.029 0.000 0.749 22 L CB -1.097 40.989 42.059 0.044 0.000 0.901 22 L HN -0.024 nan 8.230 nan 0.000 0.433 23 L N -0.826 120.321 121.223 -0.128 0.000 2.046 23 L HA -0.196 4.141 4.340 -0.005 0.000 0.208 23 L C 2.651 179.461 176.870 -0.100 0.000 1.077 23 L CA 1.239 56.017 54.840 -0.104 0.000 0.747 23 L CB -0.869 41.143 42.059 -0.079 0.000 0.896 23 L HN 0.369 nan 8.230 nan 0.000 0.432 24 A N -0.045 122.686 122.820 -0.147 0.000 1.877 24 A HA -0.195 4.122 4.320 -0.005 0.000 0.216 24 A C 2.525 179.970 177.584 -0.233 0.000 1.186 24 A CA 1.784 53.683 52.037 -0.230 0.000 0.620 24 A CB -0.792 17.823 19.000 -0.642 0.000 0.822 24 A HN 0.408 nan 8.150 nan 0.000 0.443 25 A N -0.179 122.488 122.820 -0.255 0.000 1.940 25 A HA 0.140 4.458 4.320 -0.005 0.000 0.219 25 A C 2.403 179.908 177.584 -0.131 0.000 1.176 25 A CA 2.044 53.996 52.037 -0.143 0.000 0.631 25 A CB -0.935 18.018 19.000 -0.079 0.000 0.814 25 A HN 1.152 nan 8.150 nan 0.000 0.446 26 A N -1.831 120.881 122.820 -0.180 0.000 2.172 26 A HA 0.355 4.672 4.320 -0.005 0.000 0.216 26 A C 1.878 179.293 177.584 -0.282 0.000 1.154 26 A CA 1.404 53.288 52.037 -0.257 0.000 0.701 26 A CB -1.004 17.731 19.000 -0.441 0.000 0.789 26 A HN 1.994 nan 8.150 nan 0.000 0.465 27 G N -1.871 106.806 108.800 -0.206 0.000 2.137 27 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.237 27 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.237 27 G C -0.007 174.793 174.900 -0.166 0.000 1.002 27 G CA 0.085 45.092 45.100 -0.156 0.000 0.702 27 G HN 0.854 nan 8.290 nan 0.000 0.515 28 V N 0.768 120.568 119.914 -0.191 0.000 2.350 28 V HA 0.451 4.568 4.120 -0.005 0.000 0.276 28 V C 0.667 176.764 176.094 0.006 0.000 1.028 28 V CA -0.580 61.641 62.300 -0.131 0.000 0.860 28 V CB 1.551 33.240 31.823 -0.223 0.000 0.990 28 V HN 0.478 nan 8.190 nan 0.000 0.453 29 E N 4.667 124.849 120.200 -0.031 0.000 2.360 29 E HA 0.420 4.767 4.350 -0.005 0.000 0.269 29 E C -0.809 175.806 176.600 0.024 0.000 1.022 29 E CA -0.234 56.111 56.400 -0.093 0.000 0.887 29 E CB 0.577 30.220 29.700 -0.095 0.000 0.990 29 E HN 0.562 nan 8.360 nan 0.000 0.426 30 F N 0.725 120.657 119.950 -0.030 0.000 2.650 30 F HA 0.611 5.136 4.527 -0.004 0.000 0.320 30 F C -0.634 175.143 175.800 -0.038 0.000 1.091 30 F CA -1.176 56.807 58.000 -0.028 0.000 0.962 30 F CB 1.056 40.041 39.000 -0.025 0.000 1.363 30 F HN 0.272 nan 8.300 nan 0.000 0.482 31 E N 0.089 120.421 120.200 0.219 0.000 2.235 31 E HA 0.477 4.824 4.350 -0.005 0.000 0.265 31 E C -1.418 175.227 176.600 0.075 0.000 0.940 31 E CA -1.071 55.371 56.400 0.071 0.000 0.819 31 E CB 2.447 32.142 29.700 -0.009 0.000 1.206 31 E HN 0.628 nan 8.360 nan 0.000 0.409 32 E N 1.299 121.428 120.200 -0.118 0.000 2.266 32 E HA 0.311 4.659 4.350 -0.005 0.000 0.268 32 E C -0.976 175.278 176.600 -0.576 0.000 0.879 32 E CA -0.775 55.391 56.400 -0.391 0.000 0.762 32 E CB 2.451 31.783 29.700 -0.613 0.000 1.199 32 E HN 0.120 nan 8.360 nan 0.000 0.422 33 K N 3.342 123.400 120.400 -0.570 0.000 2.449 33 K HA 0.288 4.605 4.320 -0.005 0.000 0.257 33 K C -1.425 175.031 176.600 -0.240 0.000 0.989 33 K CA -0.517 55.545 56.287 -0.375 0.000 0.916 33 K CB 0.451 32.781 32.500 -0.283 0.000 1.136 33 K HN 0.291 nan 8.250 nan 0.000 0.439 34 F N 4.880 124.880 119.950 0.084 0.000 2.424 34 F HA 0.314 4.839 4.527 -0.004 0.000 0.356 34 F C 0.662 176.529 175.800 0.111 0.000 1.110 34 F CA -0.689 57.377 58.000 0.111 0.000 1.161 34 F CB 0.537 39.589 39.000 0.086 0.000 1.115 34 F HN 0.295 nan 8.300 nan 0.000 0.507 35 I N 5.204 125.967 120.570 0.323 0.000 2.517 35 I HA 0.040 4.207 4.170 -0.005 0.000 0.285 35 I C 1.205 177.408 176.117 0.144 0.000 1.106 35 I CA 0.059 61.471 61.300 0.186 0.000 1.402 35 I CB 0.652 38.730 38.000 0.130 0.000 1.399 35 I HN 0.553 nan 8.210 nan 0.000 0.535 36 K N 3.742 124.188 120.400 0.077 0.000 2.348 36 K HA 0.165 4.482 4.320 -0.005 0.000 0.194 36 K C 0.389 176.966 176.600 -0.037 0.000 1.052 36 K CA 0.388 56.699 56.287 0.038 0.000 1.004 36 K CB 0.474 33.002 32.500 0.046 0.000 0.873 36 K HN 0.775 nan 8.250 nan 0.000 0.523 37 S N -2.110 113.546 115.700 -0.073 0.000 2.638 37 S HA 0.584 5.051 4.470 -0.005 0.000 0.274 37 S C 0.803 175.309 174.600 -0.156 0.000 1.157 37 S CA -0.267 57.867 58.200 -0.111 0.000 0.826 37 S CB 1.658 64.819 63.200 -0.064 0.000 1.139 37 S HN -0.033 nan 8.310 nan 0.000 0.474 38 A N 1.014 123.738 122.820 -0.161 0.000 1.940 38 A HA -0.090 4.227 4.320 -0.005 0.000 0.219 38 A C 1.936 179.468 177.584 -0.087 0.000 1.176 38 A CA 1.853 53.803 52.037 -0.145 0.000 0.631 38 A CB -1.042 17.890 19.000 -0.113 0.000 0.814 38 A HN 0.834 nan 8.150 nan 0.000 0.446 39 E N 0.857 121.018 120.200 -0.064 0.000 2.085 39 E HA -0.202 4.146 4.350 -0.005 0.000 0.194 39 E C 1.481 178.063 176.600 -0.031 0.000 0.994 39 E CA 1.464 57.840 56.400 -0.041 0.000 0.801 39 E CB -0.695 28.986 29.700 -0.031 0.000 0.743 39 E HN 0.611 nan 8.360 nan 0.000 0.453 40 D N 0.624 121.008 120.400 -0.027 0.000 2.123 40 D HA -0.139 4.498 4.640 -0.005 0.000 0.196 40 D C 2.121 178.424 176.300 0.004 0.000 0.992 40 D CA 0.598 54.599 54.000 0.001 0.000 0.833 40 D CB -0.356 40.458 40.800 0.024 0.000 0.954 40 D HN 0.102 nan 8.370 nan 0.000 0.455 41 L N 1.132 122.340 121.223 -0.026 0.000 2.046 41 L HA -0.145 4.192 4.340 -0.005 0.000 0.208 41 L C 1.415 178.287 176.870 0.004 0.000 1.077 41 L CA 1.797 56.637 54.840 0.000 0.000 0.747 41 L CB -0.441 41.594 42.059 -0.041 0.000 0.896 41 L HN -0.176 nan 8.230 nan 0.000 0.432 42 D N -0.134 120.256 120.400 -0.017 0.000 2.123 42 D HA -0.244 4.393 4.640 -0.005 0.000 0.196 42 D C 2.101 178.379 176.300 -0.037 0.000 0.992 42 D CA 1.414 55.402 54.000 -0.020 0.000 0.833 42 D CB -0.127 40.659 40.800 -0.024 0.000 0.954 42 D HN 0.407 nan 8.370 nan 0.000 0.455 43 K N 0.516 120.891 120.400 -0.041 0.000 2.032 43 K HA -0.138 4.179 4.320 -0.005 0.000 0.209 43 K C 2.333 178.858 176.600 -0.126 0.000 1.048 43 K CA 0.789 57.033 56.287 -0.072 0.000 0.927 43 K CB -0.210 32.261 32.500 -0.048 0.000 0.712 43 K HN 0.105 nan 8.250 nan 0.000 0.441 44 L N 0.440 121.617 121.223 -0.077 0.000 2.013 44 L HA -0.239 4.098 4.340 -0.005 0.000 0.212 44 L C 2.696 179.503 176.870 -0.105 0.000 1.073 44 L CA 1.596 56.381 54.840 -0.092 0.000 0.753 44 L CB -0.484 41.593 42.059 0.031 0.000 0.890 44 L HN 0.188 nan 8.230 nan 0.000 0.432 45 R N -0.031 120.443 120.500 -0.043 0.000 2.080 45 R HA -0.153 4.185 4.340 -0.005 0.000 0.236 45 R C 2.156 178.412 176.300 -0.072 0.000 1.137 45 R CA 1.778 57.861 56.100 -0.028 0.000 0.943 45 R CB -0.507 29.794 30.300 0.002 0.000 0.846 45 R HN 0.417 nan 8.270 nan 0.000 0.431 46 N N 0.685 119.330 118.700 -0.091 0.000 2.244 46 N HA -0.125 4.612 4.740 -0.005 0.000 0.183 46 N C 0.917 176.332 175.510 -0.158 0.000 1.016 46 N CA 1.135 54.125 53.050 -0.100 0.000 0.866 46 N CB -0.257 38.181 38.487 -0.081 0.000 0.980 46 N HN 0.188 nan 8.380 nan 0.000 0.430 47 D N -0.245 119.984 120.400 -0.286 0.000 2.348 47 D HA 0.053 4.690 4.640 -0.005 0.000 0.216 47 D C 1.235 177.306 176.300 -0.381 0.000 0.970 47 D CA 0.772 54.478 54.000 -0.491 0.000 0.889 47 D CB -0.225 39.953 40.800 -1.037 0.000 0.912 47 D HN 0.381 nan 8.370 nan 0.000 0.524 48 G N 0.065 108.753 108.800 -0.186 0.000 2.141 48 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.242 48 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.242 48 G C 0.657 175.650 174.900 0.154 0.000 0.982 48 G CA 0.076 45.169 45.100 -0.011 0.000 0.662 48 G HN 0.255 nan 8.290 nan 0.000 0.527 49 Y N -0.208 120.051 120.300 -0.069 0.000 2.561 49 Y HA 0.373 4.920 4.550 -0.004 0.000 0.291 49 Y C 1.654 177.500 175.900 -0.090 0.000 1.141 49 Y CA -0.061 57.982 58.100 -0.096 0.000 1.303 49 Y CB 0.163 38.536 38.460 -0.145 0.000 1.015 49 Y HN 0.315 nan 8.280 nan 0.000 0.547 50 L N 0.218 121.492 121.223 0.085 0.000 2.345 50 L HA 0.267 4.604 4.340 -0.005 0.000 0.274 50 L C 1.305 178.152 176.870 -0.037 0.000 0.999 50 L CA -0.228 54.637 54.840 0.040 0.000 0.849 50 L CB 1.646 43.752 42.059 0.079 0.000 1.220 50 L HN 0.021 nan 8.230 nan 0.000 0.422 51 M N 2.530 122.045 119.600 -0.142 0.000 2.149 51 M HA -0.132 4.345 4.480 -0.005 0.000 0.261 51 M C 0.358 176.330 176.300 -0.546 0.000 1.064 51 M CA 2.356 57.411 55.300 -0.408 0.000 1.102 51 M CB 0.159 32.386 32.600 -0.621 0.000 1.369 51 M HN 0.492 nan 8.290 nan 0.000 0.408 52 F N 0.462 120.430 119.950 0.029 0.000 2.668 52 F HA 0.272 4.795 4.527 -0.007 0.000 0.301 52 F C 0.382 176.203 175.800 0.036 0.000 1.106 52 F CA -0.494 57.522 58.000 0.026 0.000 1.289 52 F CB 0.238 39.250 39.000 0.020 0.000 1.006 52 F HN 0.203 nan 8.300 nan 0.000 0.535 53 Q N -0.548 119.340 119.800 0.147 0.000 2.489 53 Q HA -0.236 4.101 4.340 -0.005 0.000 0.259 53 Q C -0.392 175.702 176.000 0.157 0.000 0.934 53 Q CA 0.761 56.637 55.803 0.122 0.000 1.131 53 Q CB -2.290 26.508 28.738 0.101 0.000 1.472 53 Q HN 0.556 nan 8.270 nan 0.000 0.560 54 Q N -0.360 119.551 119.800 0.185 0.000 2.399 54 Q HA 0.774 5.111 4.340 -0.005 0.000 0.276 54 Q C 0.092 176.222 176.000 0.217 0.000 1.098 54 Q CA -0.614 55.305 55.803 0.193 0.000 0.827 54 Q CB 2.657 31.486 28.738 0.151 0.000 1.386 54 Q HN 0.145 nan 8.270 nan 0.000 0.443 55 V N -2.263 117.815 119.914 0.273 0.000 3.096 55 V HA 0.660 4.778 4.120 -0.005 0.000 0.319 55 V C -2.560 173.722 176.094 0.314 0.000 1.103 55 V CA -2.690 59.812 62.300 0.337 0.000 1.016 55 V CB 0.758 32.882 31.823 0.502 0.000 1.090 55 V HN 0.584 nan 8.190 nan 0.000 0.449 56 P HA 0.168 nan 4.420 nan 0.000 0.263 56 P C -0.627 176.783 177.300 0.184 0.000 1.175 56 P CA 0.367 63.589 63.100 0.205 0.000 0.761 56 P CB 0.145 31.829 31.700 -0.027 0.000 0.794 57 M N 3.596 123.328 119.600 0.221 0.000 2.393 57 M HA 0.408 4.885 4.480 -0.005 0.000 0.299 57 M C -1.880 174.532 176.300 0.187 0.000 1.103 57 M CA -0.896 54.499 55.300 0.159 0.000 0.910 57 M CB 2.298 34.966 32.600 0.113 0.000 1.659 57 M HN -0.008 nan 8.290 nan 0.000 0.445 58 V N 4.256 124.232 119.914 0.104 0.000 2.531 58 V HA 0.394 4.511 4.120 -0.005 0.000 0.301 58 V C -0.612 175.509 176.094 0.044 0.000 1.034 58 V CA -0.762 61.588 62.300 0.085 0.000 0.865 58 V CB 2.132 33.965 31.823 0.017 0.000 0.995 58 V HN 0.802 nan 8.190 nan 0.000 0.424 59 E N 5.087 125.330 120.200 0.072 0.000 2.130 59 E HA 0.628 4.975 4.350 -0.005 0.000 0.284 59 E C -0.752 175.851 176.600 0.006 0.000 1.018 59 E CA -0.183 56.220 56.400 0.005 0.000 0.817 59 E CB 2.215 31.924 29.700 0.015 0.000 1.078 59 E HN 0.570 nan 8.360 nan 0.000 0.396 60 I N 2.395 122.947 120.570 -0.029 0.000 2.644 60 I HA 0.112 4.279 4.170 -0.005 0.000 0.291 60 I C -1.202 174.905 176.117 -0.016 0.000 1.180 60 I CA -0.498 60.810 61.300 0.014 0.000 1.040 60 I CB 1.599 39.636 38.000 0.063 0.000 1.255 60 I HN 0.393 nan 8.210 nan 0.000 0.422 61 D N 5.767 126.195 120.400 0.048 0.000 2.686 61 D HA -0.186 4.451 4.640 -0.005 0.000 0.235 61 D C 0.905 177.201 176.300 -0.008 0.000 1.160 61 D CA 1.822 55.850 54.000 0.047 0.000 0.645 61 D CB -1.146 39.727 40.800 0.122 0.000 1.039 61 D HN 1.240 nan 8.370 nan 0.000 0.423 62 G N -1.100 107.688 108.800 -0.021 0.000 2.153 62 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.252 62 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.252 62 G C 0.201 175.060 174.900 -0.068 0.000 0.994 62 G CA 1.009 46.087 45.100 -0.037 0.000 0.698 62 G HN 0.642 nan 8.290 nan 0.000 0.521 63 M N -2.379 117.163 119.600 -0.098 0.000 2.531 63 M HA 0.875 5.353 4.480 -0.005 0.000 0.286 63 M C -0.761 175.455 176.300 -0.140 0.000 1.232 63 M CA -1.201 54.024 55.300 -0.125 0.000 0.877 63 M CB 1.591 34.106 32.600 -0.143 0.000 1.726 63 M HN -0.108 nan 8.290 nan 0.000 0.463 64 K N 1.587 121.901 120.400 -0.142 0.000 2.211 64 K HA 0.747 5.064 4.320 -0.005 0.000 0.275 64 K C -1.516 175.020 176.600 -0.107 0.000 1.024 64 K CA -0.107 56.099 56.287 -0.134 0.000 0.887 64 K CB 1.178 33.575 32.500 -0.172 0.000 1.084 64 K HN 0.671 nan 8.250 nan 0.000 0.463 65 L N 4.278 125.453 121.223 -0.080 0.000 2.349 65 L HA 0.461 4.798 4.340 -0.005 0.000 0.278 65 L C -0.365 176.507 176.870 0.003 0.000 0.996 65 L CA -1.164 53.642 54.840 -0.057 0.000 0.825 65 L CB 1.525 43.529 42.059 -0.092 0.000 1.243 65 L HN 0.419 nan 8.230 nan 0.000 0.412 66 V N 0.893 120.828 119.914 0.035 0.000 3.211 66 V HA 0.625 4.742 4.120 -0.005 0.000 0.319 66 V C -0.635 175.528 176.094 0.116 0.000 1.096 66 V CA -0.524 61.833 62.300 0.095 0.000 1.029 66 V CB 1.664 33.571 31.823 0.139 0.000 1.137 66 V HN 0.853 nan 8.190 nan 0.000 0.453 67 Q N 0.604 120.474 119.800 0.117 0.000 2.238 67 Q HA -0.128 4.210 4.340 -0.005 0.000 0.293 67 Q C 0.876 176.896 176.000 0.033 0.000 1.068 67 Q CA 0.824 56.672 55.803 0.076 0.000 0.653 67 Q CB -1.754 27.041 28.738 0.095 0.000 0.781 67 Q HN 1.207 nan 8.270 nan 0.000 0.319 68 T N 1.589 116.143 114.554 -0.001 0.000 2.649 68 T HA -0.277 4.070 4.350 -0.005 0.000 0.268 68 T C 1.701 176.387 174.700 -0.024 0.000 1.036 68 T CA 2.095 64.175 62.100 -0.033 0.000 1.157 68 T CB -0.001 68.827 68.868 -0.066 0.000 0.861 68 T HN 0.444 nan 8.240 nan 0.000 0.445 69 R N 0.592 121.083 120.500 -0.016 0.000 2.092 69 R HA 0.097 4.434 4.340 -0.005 0.000 0.231 69 R C 2.877 179.200 176.300 0.038 0.000 1.119 69 R CA 1.065 57.163 56.100 -0.003 0.000 0.970 69 R CB -0.450 29.851 30.300 0.001 0.000 0.864 69 R HN 0.412 nan 8.270 nan 0.000 0.440 70 A N 1.427 124.278 122.820 0.051 0.000 1.858 70 A HA -0.172 4.146 4.320 -0.005 0.000 0.216 70 A C 2.131 179.768 177.584 0.088 0.000 1.190 70 A CA 1.322 53.405 52.037 0.076 0.000 0.617 70 A CB -0.525 18.516 19.000 0.068 0.000 0.827 70 A HN 0.168 nan 8.150 nan 0.000 0.443 71 I N -0.369 120.235 120.570 0.057 0.000 2.127 71 I HA -0.298 3.869 4.170 -0.005 0.000 0.241 71 I C 2.460 178.634 176.117 0.095 0.000 1.075 71 I CA 1.412 62.750 61.300 0.063 0.000 1.334 71 I CB -0.408 37.603 38.000 0.019 0.000 1.040 71 I HN 0.290 nan 8.210 nan 0.000 0.405 72 L N 0.266 121.516 121.223 0.045 0.000 2.056 72 L HA -0.206 4.131 4.340 -0.005 0.000 0.207 72 L C 2.354 179.233 176.870 0.016 0.000 1.078 72 L CA 1.224 56.079 54.840 0.025 0.000 0.749 72 L CB -0.766 41.278 42.059 -0.024 0.000 0.901 72 L HN 0.297 nan 8.230 nan 0.000 0.433 73 N N -0.517 118.210 118.700 0.045 0.000 2.069 73 N HA -0.259 4.478 4.740 -0.005 0.000 0.191 73 N C 1.705 177.319 175.510 0.173 0.000 1.031 73 N CA 1.422 54.537 53.050 0.108 0.000 0.852 73 N CB -0.560 38.070 38.487 0.238 0.000 1.018 73 N HN 0.305 nan 8.380 nan 0.000 0.423 74 Y N 1.475 121.810 120.300 0.057 0.000 2.114 74 Y HA -0.096 4.449 4.550 -0.007 0.000 0.284 74 Y C 2.183 178.090 175.900 0.011 0.000 1.143 74 Y CA 1.397 59.518 58.100 0.035 0.000 1.135 74 Y CB -0.456 38.014 38.460 0.017 0.000 0.980 74 Y HN -0.015 nan 8.280 nan 0.000 0.499 75 I N 0.049 120.692 120.570 0.121 0.000 2.127 75 I HA -0.394 3.773 4.170 -0.005 0.000 0.241 75 I C 2.691 178.834 176.117 0.043 0.000 1.075 75 I CA 1.434 62.793 61.300 0.099 0.000 1.334 75 I CB -0.913 37.199 38.000 0.187 0.000 1.040 75 I HN 0.337 nan 8.210 nan 0.000 0.405 76 A N 0.080 122.895 122.820 -0.008 0.000 1.883 76 A HA -0.219 4.098 4.320 -0.005 0.000 0.217 76 A C 2.497 180.096 177.584 0.023 0.000 1.186 76 A CA 2.383 54.387 52.037 -0.055 0.000 0.624 76 A CB -0.826 17.970 19.000 -0.339 0.000 0.822 76 A HN 0.403 nan 8.150 nan 0.000 0.444 77 S N -0.687 115.048 115.700 0.059 0.000 2.368 77 S HA -0.152 4.315 4.470 -0.005 0.000 0.225 77 S C 2.011 176.495 174.600 -0.195 0.000 1.030 77 S CA 1.572 59.781 58.200 0.015 0.000 0.999 77 S CB -0.249 62.952 63.200 0.002 0.000 0.844 77 S HN 0.675 nan 8.310 nan 0.000 0.459 78 K N 0.096 120.240 120.400 -0.427 0.000 2.063 78 K HA -0.127 4.191 4.320 -0.005 0.000 0.208 78 K C 0.560 176.779 176.600 -0.636 0.000 1.048 78 K CA 1.359 57.235 56.287 -0.685 0.000 0.928 78 K CB -0.138 31.716 32.500 -1.078 0.000 0.713 78 K HN 0.386 nan 8.250 nan 0.000 0.442 79 Y N 1.080 121.321 120.300 -0.099 0.000 2.625 79 Y HA 0.231 4.780 4.550 -0.003 0.000 0.285 79 Y C -0.254 175.611 175.900 -0.058 0.000 1.168 79 Y CA -0.679 57.379 58.100 -0.069 0.000 1.250 79 Y CB 0.012 38.435 38.460 -0.062 0.000 1.130 79 Y HN 0.109 nan 8.280 nan 0.000 0.526 80 N N 0.578 119.289 118.700 0.018 0.000 2.727 80 N HA -0.214 4.523 4.740 -0.005 0.000 0.249 80 N C -0.131 175.393 175.510 0.022 0.000 1.048 80 N CA 0.786 53.844 53.050 0.013 0.000 0.714 80 N CB -1.419 37.066 38.487 -0.003 0.000 0.959 80 N HN 0.488 nan 8.380 nan 0.000 0.544 81 L N -1.187 120.060 121.223 0.041 0.000 2.910 81 L HA 0.171 4.508 4.340 -0.005 0.000 0.252 81 L C 0.522 177.420 176.870 0.046 0.000 1.195 81 L CA -0.065 54.778 54.840 0.005 0.000 1.003 81 L CB 0.104 42.145 42.059 -0.029 0.000 1.328 81 L HN 0.105 nan 8.230 nan 0.000 0.540 82 Y N 1.029 121.303 120.300 -0.044 0.000 2.716 82 Y HA 0.497 5.047 4.550 0.000 0.000 0.260 82 Y C 0.941 176.815 175.900 -0.044 0.000 1.141 82 Y CA -0.617 57.460 58.100 -0.038 0.000 1.168 82 Y CB 0.190 38.629 38.460 -0.034 0.000 1.189 82 Y HN 0.173 nan 8.280 nan 0.000 0.549 83 G N 1.489 110.361 108.800 0.119 0.000 2.795 83 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.664 83 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.664 83 G C 0.668 175.559 174.900 -0.013 0.000 1.381 83 G CA -0.082 45.035 45.100 0.030 0.000 0.853 83 G HN 0.401 nan 8.290 nan 0.000 0.545 84 K N -0.478 119.904 120.400 -0.030 0.000 2.352 84 K HA 0.328 4.645 4.320 -0.005 0.000 0.194 84 K C 0.418 176.988 176.600 -0.051 0.000 1.038 84 K CA 1.363 57.627 56.287 -0.038 0.000 1.023 84 K CB 0.370 32.851 32.500 -0.032 0.000 0.840 84 K HN 0.835 nan 8.250 nan 0.000 0.519 85 D N -0.876 119.488 120.400 -0.061 0.000 2.759 85 D HA 0.068 4.705 4.640 -0.005 0.000 0.321 85 D C 0.680 176.924 176.300 -0.095 0.000 1.267 85 D CA -0.828 53.130 54.000 -0.070 0.000 0.933 85 D CB 0.238 41.008 40.800 -0.050 0.000 1.431 85 D HN -0.092 nan 8.370 nan 0.000 0.504 86 I N 0.013 120.529 120.570 -0.090 0.000 2.194 86 I HA -0.291 3.876 4.170 -0.005 0.000 0.246 86 I C 1.802 177.869 176.117 -0.082 0.000 1.093 86 I CA 1.453 62.694 61.300 -0.098 0.000 1.355 86 I CB -0.000 37.956 38.000 -0.073 0.000 1.046 86 I HN 0.344 nan 8.210 nan 0.000 0.413 87 K N 0.232 120.597 120.400 -0.059 0.000 2.057 87 K HA -0.182 4.135 4.320 -0.005 0.000 0.206 87 K C 1.978 178.544 176.600 -0.056 0.000 1.050 87 K CA 1.511 57.770 56.287 -0.046 0.000 0.935 87 K CB -0.138 32.346 32.500 -0.028 0.000 0.715 87 K HN 0.437 nan 8.250 nan 0.000 0.439 88 E N 0.456 120.622 120.200 -0.055 0.000 2.110 88 E HA -0.206 4.142 4.350 -0.005 0.000 0.193 88 E C 2.130 178.691 176.600 -0.065 0.000 0.988 88 E CA 0.885 57.252 56.400 -0.054 0.000 0.804 88 E CB 0.001 29.680 29.700 -0.035 0.000 0.745 88 E HN 0.161 nan 8.360 nan 0.000 0.458 89 R N 0.637 121.081 120.500 -0.093 0.000 2.091 89 R HA -0.175 4.162 4.340 -0.005 0.000 0.238 89 R C 2.211 178.473 176.300 -0.063 0.000 1.136 89 R CA 1.502 57.525 56.100 -0.129 0.000 0.959 89 R CB -0.216 29.900 30.300 -0.308 0.000 0.856 89 R HN 0.142 nan 8.270 nan 0.000 0.437 90 A N 0.540 123.314 122.820 -0.076 0.000 1.898 90 A HA -0.121 4.196 4.320 -0.005 0.000 0.216 90 A C 2.146 179.677 177.584 -0.088 0.000 1.181 90 A CA 1.220 53.226 52.037 -0.053 0.000 0.620 90 A CB -0.566 18.408 19.000 -0.043 0.000 0.819 90 A HN 0.316 nan 8.150 nan 0.000 0.442 91 L N -0.580 120.542 121.223 -0.168 0.000 1.989 91 L HA -0.237 4.100 4.340 -0.005 0.000 0.211 91 L C 2.566 179.045 176.870 -0.652 0.000 1.071 91 L CA 1.668 56.251 54.840 -0.429 0.000 0.749 91 L CB -0.701 41.117 42.059 -0.402 0.000 0.890 91 L HN 0.384 nan 8.230 nan 0.000 0.431 92 I N -0.107 120.275 120.570 -0.313 0.000 2.118 92 I HA -0.353 3.815 4.170 -0.005 0.000 0.241 92 I C 2.260 178.404 176.117 0.045 0.000 1.070 92 I CA 1.491 62.731 61.300 -0.100 0.000 1.327 92 I CB -0.472 37.599 38.000 0.118 0.000 1.034 92 I HN 0.297 nan 8.210 nan 0.000 0.405 93 D N 0.350 120.814 120.400 0.107 0.000 2.123 93 D HA -0.248 4.389 4.640 -0.005 0.000 0.196 93 D C 2.077 178.456 176.300 0.132 0.000 0.992 93 D CA 1.459 55.547 54.000 0.146 0.000 0.833 93 D CB -0.261 40.618 40.800 0.131 0.000 0.954 93 D HN 0.335 nan 8.370 nan 0.000 0.455 94 M N -0.407 119.248 119.600 0.091 0.000 2.067 94 M HA -0.246 4.231 4.480 -0.005 0.000 0.260 94 M C 1.880 178.400 176.300 0.366 0.000 1.069 94 M CA 1.417 56.820 55.300 0.172 0.000 1.117 94 M CB -0.121 32.559 32.600 0.133 0.000 1.334 94 M HN -0.035 nan 8.290 nan 0.000 0.407 95 Y N 1.033 121.479 120.300 0.243 0.000 2.128 95 Y HA -0.225 4.324 4.550 -0.002 0.000 0.284 95 Y C 2.428 178.534 175.900 0.344 0.000 1.154 95 Y CA 1.598 59.949 58.100 0.417 0.000 1.149 95 Y CB -1.620 37.078 38.460 0.396 0.000 0.976 95 Y HN 0.501 nan 8.280 nan 0.000 0.505 96 I N -2.531 118.256 120.570 0.361 0.000 2.761 96 I HA -0.040 4.127 4.170 -0.005 0.000 0.261 96 I C 1.750 177.954 176.117 0.146 0.000 1.198 96 I CA 1.229 62.657 61.300 0.214 0.000 1.482 96 I CB -0.307 37.815 38.000 0.203 0.000 1.100 96 I HN -0.066 nan 8.210 nan 0.000 0.445 97 E N 2.071 122.375 120.200 0.172 0.000 2.152 97 E HA -0.044 4.303 4.350 -0.005 0.000 0.192 97 E C 2.310 179.006 176.600 0.160 0.000 0.983 97 E CA 1.258 57.733 56.400 0.125 0.000 0.818 97 E CB -0.355 29.412 29.700 0.112 0.000 0.758 97 E HN 0.664 nan 8.360 nan 0.000 0.467 98 G N 1.601 110.564 108.800 0.272 0.000 2.446 98 G HA2 -0.239 3.719 3.960 -0.005 0.000 0.217 98 G HA3 -0.239 3.719 3.960 -0.005 0.000 0.217 98 G C 1.772 176.812 174.900 0.234 0.000 1.168 98 G CA 0.719 46.042 45.100 0.371 0.000 0.771 98 G HN 0.193 nan 8.290 nan 0.000 0.551 99 I N 1.530 122.247 120.570 0.246 0.000 2.163 99 I HA -0.219 3.948 4.170 -0.005 0.000 0.243 99 I C 3.328 179.410 176.117 -0.058 0.000 1.085 99 I CA 1.082 62.408 61.300 0.043 0.000 1.347 99 I CB -0.271 37.716 38.000 -0.022 0.000 1.044 99 I HN 0.249 nan 8.210 nan 0.000 0.408 100 A N 0.602 123.401 122.820 -0.035 0.000 1.892 100 A HA -0.294 4.024 4.320 -0.005 0.000 0.218 100 A C 1.969 179.512 177.584 -0.068 0.000 1.188 100 A CA 2.393 54.393 52.037 -0.062 0.000 0.631 100 A CB -0.775 18.196 19.000 -0.049 0.000 0.822 100 A HN 0.373 nan 8.150 nan 0.000 0.447 101 D N -0.577 119.793 120.400 -0.051 0.000 2.116 101 D HA -0.153 4.484 4.640 -0.005 0.000 0.193 101 D C 1.829 178.026 176.300 -0.171 0.000 0.998 101 D CA 1.499 55.463 54.000 -0.059 0.000 0.836 101 D CB -0.503 40.322 40.800 0.041 0.000 0.951 101 D HN 0.340 nan 8.370 nan 0.000 0.449 102 L N 0.709 121.701 121.223 -0.386 0.000 2.056 102 L HA 0.036 4.374 4.340 -0.005 0.000 0.207 102 L C 2.178 178.931 176.870 -0.195 0.000 1.078 102 L CA 2.007 56.580 54.840 -0.446 0.000 0.749 102 L CB -0.960 40.648 42.059 -0.751 0.000 0.901 102 L HN 0.070 nan 8.230 nan 0.000 0.433 103 G N -1.341 107.382 108.800 -0.128 0.000 2.422 103 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.218 103 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.218 103 G C 1.509 176.384 174.900 -0.042 0.000 1.146 103 G CA 0.861 45.936 45.100 -0.042 0.000 0.769 103 G HN 0.439 nan 8.290 nan 0.000 0.547 104 E N 0.005 120.170 120.200 -0.058 0.000 2.072 104 E HA 0.004 4.351 4.350 -0.005 0.000 0.191 104 E C 2.650 179.225 176.600 -0.042 0.000 0.985 104 E CA 0.736 57.108 56.400 -0.047 0.000 0.801 104 E CB -0.241 29.431 29.700 -0.047 0.000 0.750 104 E HN 0.431 nan 8.360 nan 0.000 0.452 105 M N -0.271 119.299 119.600 -0.049 0.000 2.088 105 M HA -0.249 4.228 4.480 -0.005 0.000 0.256 105 M C 2.148 178.429 176.300 -0.030 0.000 1.071 105 M CA 1.657 56.935 55.300 -0.038 0.000 1.097 105 M CB -0.455 32.117 32.600 -0.047 0.000 1.315 105 M HN 0.189 nan 8.290 nan 0.000 0.406 106 I N -0.303 120.245 120.570 -0.036 0.000 2.252 106 I HA -0.277 3.890 4.170 -0.005 0.000 0.245 106 I C 2.378 178.479 176.117 -0.027 0.000 1.102 106 I CA 0.798 62.083 61.300 -0.024 0.000 1.385 106 I CB -0.389 37.604 38.000 -0.011 0.000 1.064 106 I HN 0.275 nan 8.210 nan 0.000 0.414 107 L N 0.823 122.027 121.223 -0.031 0.000 2.046 107 L HA -0.140 4.197 4.340 -0.005 0.000 0.208 107 L C 1.932 178.802 176.870 -0.001 0.000 1.077 107 L CA 1.918 56.744 54.840 -0.024 0.000 0.747 107 L CB -0.400 41.648 42.059 -0.019 0.000 0.896 107 L HN 0.157 nan 8.230 nan 0.000 0.432 108 L N -0.663 120.555 121.223 -0.008 0.000 2.627 108 L HA -0.012 4.325 4.340 -0.005 0.000 0.232 108 L C 1.868 178.745 176.870 0.011 0.000 1.150 108 L CA -0.415 54.425 54.840 -0.001 0.000 0.917 108 L CB -0.244 41.804 42.059 -0.019 0.000 1.104 108 L HN 0.308 nan 8.230 nan 0.000 0.445 109 L N 1.733 122.962 121.223 0.010 0.000 2.027 109 L HA -0.045 4.292 4.340 -0.005 0.000 0.206 109 L C -0.135 176.751 176.870 0.026 0.000 1.074 109 L CA 2.106 56.954 54.840 0.014 0.000 0.745 109 L CB -1.404 40.659 42.059 0.007 0.000 0.898 109 L HN 0.148 nan 8.230 nan 0.000 0.433 110 P HA -0.075 nan 4.420 nan 0.000 0.230 110 P C 1.237 178.577 177.300 0.066 0.000 1.158 110 P CA 1.291 64.420 63.100 0.049 0.000 0.769 110 P CB -0.145 31.590 31.700 0.059 0.000 0.807 111 V N -4.046 115.912 119.914 0.072 0.000 3.621 111 V HA 0.210 4.327 4.120 -0.005 0.000 0.285 111 V C 0.818 176.949 176.094 0.062 0.000 1.346 111 V CA -0.597 61.759 62.300 0.093 0.000 1.104 111 V CB -1.580 30.320 31.823 0.127 0.000 0.913 111 V HN -0.083 nan 8.190 nan 0.000 0.432 112 C N 2.744 122.069 119.300 0.041 0.000 2.637 112 C HA 0.396 4.854 4.460 -0.005 0.000 0.418 112 C C -1.663 173.347 174.990 0.032 0.000 1.319 112 C CA -0.563 58.473 59.018 0.030 0.000 1.949 112 C CB 0.032 27.785 27.740 0.021 0.000 2.639 112 C HN 0.431 nan 8.230 nan 0.000 0.594 113 P HA 0.079 nan 4.420 nan 0.000 0.264 113 P C -1.913 175.400 177.300 0.021 0.000 1.183 113 P CA -0.528 62.587 63.100 0.025 0.000 0.763 113 P CB 0.020 31.733 31.700 0.021 0.000 0.807 114 P HA -0.213 nan 4.420 nan 0.000 0.217 114 P C 1.216 178.525 177.300 0.014 0.000 1.148 114 P CA 1.354 64.465 63.100 0.017 0.000 0.828 114 P CB 0.165 31.874 31.700 0.015 0.000 0.783 115 E N -0.333 119.875 120.200 0.013 0.000 2.371 115 E HA -0.105 4.242 4.350 -0.005 0.000 0.194 115 E C 1.514 178.120 176.600 0.011 0.000 1.012 115 E CA 0.896 57.303 56.400 0.011 0.000 0.860 115 E CB -0.452 29.254 29.700 0.010 0.000 0.811 115 E HN 0.271 nan 8.360 nan 0.000 0.502 116 E N -0.492 119.715 120.200 0.012 0.000 2.447 116 E HA 0.010 4.358 4.350 -0.005 0.000 0.195 116 E C 1.513 178.120 176.600 0.012 0.000 1.028 116 E CA 0.016 56.423 56.400 0.011 0.000 0.876 116 E CB 0.181 29.888 29.700 0.011 0.000 0.885 116 E HN 0.066 nan 8.360 nan 0.000 0.500 117 K N 1.176 121.584 120.400 0.013 0.000 2.103 117 K HA -0.193 4.124 4.320 -0.005 0.000 0.207 117 K C 1.263 177.870 176.600 0.012 0.000 1.048 117 K CA 1.604 57.900 56.287 0.014 0.000 0.930 117 K CB 0.183 32.693 32.500 0.016 0.000 0.716 117 K HN 0.054 nan 8.250 nan 0.000 0.444 118 D N -0.006 120.401 120.400 0.011 0.000 2.103 118 D HA -0.100 4.538 4.640 -0.005 0.000 0.199 118 D C 1.856 178.162 176.300 0.009 0.000 0.978 118 D CA 1.248 55.255 54.000 0.010 0.000 0.829 118 D CB -0.112 40.694 40.800 0.010 0.000 0.981 118 D HN 0.318 nan 8.370 nan 0.000 0.464 119 A N 1.871 124.696 122.820 0.008 0.000 1.933 119 A HA -0.187 4.130 4.320 -0.005 0.000 0.218 119 A C 2.080 179.668 177.584 0.007 0.000 1.175 119 A CA 1.254 53.296 52.037 0.007 0.000 0.628 119 A CB -0.242 18.762 19.000 0.007 0.000 0.814 119 A HN 0.039 nan 8.150 nan 0.000 0.444 120 K N -0.576 119.829 120.400 0.008 0.000 2.026 120 K HA -0.145 4.172 4.320 -0.005 0.000 0.208 120 K C 1.930 178.533 176.600 0.006 0.000 1.048 120 K CA 1.347 57.639 56.287 0.007 0.000 0.929 120 K CB -0.931 31.573 32.500 0.007 0.000 0.713 120 K HN 0.446 nan 8.250 nan 0.000 0.439 121 L N 1.471 122.698 121.223 0.006 0.000 2.012 121 L HA -0.152 4.185 4.340 -0.005 0.000 0.210 121 L C 2.332 179.204 176.870 0.003 0.000 1.073 121 L CA 2.133 56.975 54.840 0.005 0.000 0.748 121 L CB -0.965 41.098 42.059 0.008 0.000 0.891 121 L HN 0.197 nan 8.230 nan 0.000 0.431 122 A N -0.724 122.099 122.820 0.005 0.000 1.908 122 A HA -0.237 4.080 4.320 -0.005 0.000 0.218 122 A C 2.262 179.848 177.584 0.004 0.000 1.181 122 A CA 2.058 54.098 52.037 0.005 0.000 0.627 122 A CB -1.106 17.898 19.000 0.007 0.000 0.818 122 A HN 0.499 nan 8.150 nan 0.000 0.445 123 L N 0.005 121.231 121.223 0.005 0.000 2.083 123 L HA -0.107 4.230 4.340 -0.005 0.000 0.209 123 L C 2.209 179.084 176.870 0.010 0.000 1.083 123 L CA 1.616 56.461 54.840 0.008 0.000 0.752 123 L CB -0.468 41.597 42.059 0.010 0.000 0.899 123 L HN 0.463 nan 8.230 nan 0.000 0.433 124 I N -0.810 119.762 120.570 0.003 0.000 2.226 124 I HA -0.322 3.846 4.170 -0.005 0.000 0.245 124 I C 2.379 178.480 176.117 -0.025 0.000 1.100 124 I CA 1.312 62.608 61.300 -0.007 0.000 1.374 124 I CB -0.385 37.604 38.000 -0.018 0.000 1.057 124 I HN 0.250 nan 8.210 nan 0.000 0.413 125 K N 0.377 120.763 120.400 -0.023 0.000 2.057 125 K HA -0.218 4.099 4.320 -0.005 0.000 0.206 125 K C 2.076 178.658 176.600 -0.029 0.000 1.050 125 K CA 1.389 57.656 56.287 -0.034 0.000 0.935 125 K CB -0.128 32.366 32.500 -0.011 0.000 0.715 125 K HN 0.127 nan 8.250 nan 0.000 0.439 126 E N 1.450 121.645 120.200 -0.009 0.000 2.051 126 E HA -0.149 4.199 4.350 -0.005 0.000 0.192 126 E C 1.680 178.276 176.600 -0.007 0.000 0.991 126 E CA 1.524 57.923 56.400 -0.002 0.000 0.799 126 E CB 0.167 29.868 29.700 0.002 0.000 0.748 126 E HN 0.112 nan 8.360 nan 0.000 0.449 127 K N -0.134 120.271 120.400 0.009 0.000 2.097 127 K HA -0.121 4.197 4.320 -0.005 0.000 0.206 127 K C 2.226 178.862 176.600 0.059 0.000 1.049 127 K CA 1.310 57.624 56.287 0.045 0.000 0.933 127 K CB -0.225 32.370 32.500 0.160 0.000 0.717 127 K HN 0.220 nan 8.250 nan 0.000 0.442 128 I N 1.251 121.793 120.570 -0.047 0.000 2.127 128 I HA -0.330 3.838 4.170 -0.005 0.000 0.241 128 I C 2.326 178.243 176.117 -0.333 0.000 1.075 128 I CA 1.530 62.631 61.300 -0.331 0.000 1.334 128 I CB -0.154 37.514 38.000 -0.553 0.000 1.040 128 I HN 0.114 nan 8.210 nan 0.000 0.405 129 K N 0.245 120.573 120.400 -0.121 0.000 2.057 129 K HA -0.105 4.212 4.320 -0.005 0.000 0.206 129 K C 1.685 178.375 176.600 0.149 0.000 1.050 129 K CA 1.302 57.643 56.287 0.091 0.000 0.935 129 K CB -0.015 32.550 32.500 0.109 0.000 0.715 129 K HN 0.311 nan 8.250 nan 0.000 0.439 130 N N -0.504 118.219 118.700 0.038 0.000 2.414 130 N HA -0.013 4.725 4.740 -0.005 0.000 0.177 130 N C 1.477 176.954 175.510 -0.053 0.000 1.062 130 N CA 0.579 53.642 53.050 0.022 0.000 0.890 130 N CB 0.504 38.991 38.487 -0.000 0.000 1.070 130 N HN 0.132 nan 8.380 nan 0.000 0.454 131 R N -0.913 119.502 120.500 -0.141 0.000 2.125 131 R HA 0.161 4.498 4.340 -0.005 0.000 0.195 131 R C 1.352 177.401 176.300 -0.418 0.000 1.138 131 R CA 0.262 56.161 56.100 -0.336 0.000 1.123 131 R CB -0.078 29.904 30.300 -0.529 0.000 1.049 131 R HN -0.055 nan 8.270 nan 0.000 0.503 132 Y N -0.362 119.866 120.300 -0.120 0.000 2.201 132 Y HA 0.029 4.576 4.550 -0.005 0.000 0.292 132 Y C 2.003 177.922 175.900 0.032 0.000 1.119 132 Y CA 0.977 59.033 58.100 -0.073 0.000 1.127 132 Y CB -0.285 38.189 38.460 0.023 0.000 1.019 132 Y HN 0.011 nan 8.280 nan 0.000 0.514 133 F N 0.031 119.871 119.950 -0.184 0.000 2.134 133 F HA -0.060 4.464 4.527 -0.005 0.000 0.299 133 F C -0.545 174.891 175.800 -0.607 0.000 1.097 133 F CA 0.362 57.998 58.000 -0.607 0.000 1.264 133 F CB -2.365 35.818 39.000 -1.360 0.000 1.001 133 F HN 0.057 nan 8.300 nan 0.000 0.479 134 P HA -0.164 nan 4.420 nan 0.000 0.215 134 P C 1.663 178.935 177.300 -0.047 0.000 1.153 134 P CA 2.314 65.478 63.100 0.107 0.000 0.853 134 P CB -0.162 31.625 31.700 0.146 0.000 0.788 135 A N -1.306 121.391 122.820 -0.205 0.000 1.883 135 A HA -0.208 4.109 4.320 -0.005 0.000 0.217 135 A C 1.911 179.256 177.584 -0.399 0.000 1.186 135 A CA 1.713 53.523 52.037 -0.378 0.000 0.624 135 A CB -1.763 16.861 19.000 -0.627 0.000 0.822 135 A HN 0.086 nan 8.150 nan 0.000 0.444 136 F N -0.551 119.323 119.950 -0.126 0.000 2.234 136 F HA 0.042 4.565 4.527 -0.006 0.000 0.296 136 F C 2.274 177.976 175.800 -0.163 0.000 1.089 136 F CA 1.240 59.125 58.000 -0.193 0.000 1.343 136 F CB -0.688 38.209 39.000 -0.171 0.000 1.040 136 F HN 0.287 nan 8.300 nan 0.000 0.498 137 E N 0.974 121.201 120.200 0.045 0.000 2.085 137 E HA -0.240 4.108 4.350 -0.005 0.000 0.194 137 E C 2.207 178.810 176.600 0.006 0.000 0.994 137 E CA 1.554 57.992 56.400 0.064 0.000 0.801 137 E CB -0.181 29.666 29.700 0.245 0.000 0.743 137 E HN 0.283 nan 8.360 nan 0.000 0.453 138 K N -0.358 120.028 120.400 -0.023 0.000 2.026 138 K HA -0.138 4.179 4.320 -0.005 0.000 0.208 138 K C 1.984 178.515 176.600 -0.115 0.000 1.048 138 K CA 1.552 57.803 56.287 -0.060 0.000 0.929 138 K CB -0.141 32.319 32.500 -0.068 0.000 0.713 138 K HN 0.067 nan 8.250 nan 0.000 0.439 139 V N 1.909 121.734 119.914 -0.149 0.000 2.255 139 V HA -0.293 3.824 4.120 -0.005 0.000 0.247 139 V C 2.402 178.262 176.094 -0.390 0.000 1.051 139 V CA 1.866 64.045 62.300 -0.202 0.000 1.018 139 V CB -0.427 31.267 31.823 -0.215 0.000 0.641 139 V HN 0.347 nan 8.190 nan 0.000 0.445 140 L N -0.495 120.582 121.223 -0.244 0.000 2.046 140 L HA -0.229 4.108 4.340 -0.005 0.000 0.208 140 L C 2.599 179.314 176.870 -0.259 0.000 1.077 140 L CA 1.939 56.636 54.840 -0.238 0.000 0.747 140 L CB -0.541 41.487 42.059 -0.052 0.000 0.896 140 L HN 0.308 nan 8.230 nan 0.000 0.432 141 K N -0.099 120.204 120.400 -0.162 0.000 2.148 141 K HA -0.165 4.153 4.320 -0.005 0.000 0.204 141 K C 2.384 178.916 176.600 -0.113 0.000 1.050 141 K CA 1.362 57.591 56.287 -0.097 0.000 0.942 141 K CB 0.024 32.495 32.500 -0.049 0.000 0.724 141 K HN 0.348 nan 8.250 nan 0.000 0.446 142 S N 0.547 116.140 115.700 -0.178 0.000 2.370 142 S HA -0.219 4.248 4.470 -0.005 0.000 0.226 142 S C 1.859 176.439 174.600 -0.033 0.000 1.033 142 S CA 1.657 59.794 58.200 -0.106 0.000 1.011 142 S CB -0.627 62.514 63.200 -0.098 0.000 0.852 142 S HN 0.670 nan 8.310 nan 0.000 0.457 143 H N -1.091 118.006 119.070 0.044 0.000 2.750 143 H HA 0.534 5.088 4.556 -0.005 0.000 0.263 143 H C 1.628 176.976 175.328 0.034 0.000 0.964 143 H CA -0.105 55.970 56.048 0.046 0.000 1.205 143 H CB -0.811 28.990 29.762 0.065 0.000 1.454 143 H HN 0.515 nan 8.280 nan 0.000 0.503 144 G N 0.444 109.375 108.800 0.218 0.000 2.180 144 G HA2 -0.365 3.593 3.960 -0.005 0.000 0.263 144 G HA3 -0.365 3.593 3.960 -0.005 0.000 0.263 144 G C 0.042 175.066 174.900 0.206 0.000 0.989 144 G CA 0.705 45.908 45.100 0.171 0.000 0.692 144 G HN 0.613 nan 8.290 nan 0.000 0.526 145 Q N -0.777 119.253 119.800 0.383 0.000 2.256 145 Q HA 0.429 4.766 4.340 -0.005 0.000 0.232 145 Q C 0.599 176.628 176.000 0.047 0.000 0.965 145 Q CA -0.606 55.249 55.803 0.087 0.000 0.908 145 Q CB 0.660 29.297 28.738 -0.167 0.000 1.209 145 Q HN 0.107 nan 8.270 nan 0.000 0.489 146 D N -0.442 119.896 120.400 -0.104 0.000 2.347 146 D HA -0.011 4.626 4.640 -0.005 0.000 0.215 146 D C -0.533 175.428 176.300 -0.564 0.000 0.976 146 D CA 1.122 54.911 54.000 -0.352 0.000 0.884 146 D CB 0.250 40.717 40.800 -0.555 0.000 0.915 146 D HN 0.288 nan 8.370 nan 0.000 0.526 147 Y N -0.912 119.401 120.300 0.022 0.000 2.562 147 Y HA 0.320 4.868 4.550 -0.004 0.000 0.343 147 Y C 1.234 177.184 175.900 0.085 0.000 1.025 147 Y CA -0.893 57.225 58.100 0.030 0.000 1.082 147 Y CB 1.270 39.727 38.460 -0.005 0.000 1.264 147 Y HN -0.371 nan 8.280 nan 0.000 0.478 148 L N 0.606 122.010 121.223 0.302 0.000 2.046 148 L HA -0.018 4.319 4.340 -0.005 0.000 0.208 148 L C -0.217 176.922 176.870 0.447 0.000 1.077 148 L CA 1.055 56.135 54.840 0.400 0.000 0.747 148 L CB -0.127 42.165 42.059 0.388 0.000 0.896 148 L HN 0.320 nan 8.230 nan 0.000 0.432 149 V N -1.106 118.966 119.914 0.262 0.000 2.686 149 V HA 0.514 4.631 4.120 -0.005 0.000 0.306 149 V C 0.677 176.801 176.094 0.051 0.000 1.065 149 V CA -0.297 62.097 62.300 0.157 0.000 0.894 149 V CB 1.337 33.225 31.823 0.108 0.000 1.004 149 V HN 0.356 nan 8.190 nan 0.000 0.424 150 G N 4.151 112.958 108.800 0.012 0.000 2.187 150 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.261 150 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.261 150 G C 0.612 175.495 174.900 -0.029 0.000 1.000 150 G CA 0.883 45.974 45.100 -0.015 0.000 0.718 150 G HN 1.474 nan 8.290 nan 0.000 0.519 151 N N -1.283 117.400 118.700 -0.028 0.000 2.727 151 N HA -0.189 4.548 4.740 -0.005 0.000 0.249 151 N C -0.028 175.507 175.510 0.043 0.000 1.048 151 N CA 2.356 55.429 53.050 0.038 0.000 0.714 151 N CB -0.914 37.574 38.487 0.002 0.000 0.959 151 N HN 1.272 nan 8.380 nan 0.000 0.544 152 K N -0.333 120.007 120.400 -0.100 0.000 2.578 152 K HA 0.358 4.675 4.320 -0.005 0.000 0.269 152 K C -1.020 175.191 176.600 -0.649 0.000 0.941 152 K CA -0.874 55.136 56.287 -0.462 0.000 0.847 152 K CB 0.674 33.040 32.500 -0.223 0.000 1.397 152 K HN 0.002 nan 8.250 nan 0.000 0.422 153 L N 3.009 123.640 121.223 -0.986 0.000 2.540 153 L HA 0.219 4.556 4.340 -0.005 0.000 0.276 153 L C -0.560 176.174 176.870 -0.226 0.000 1.212 153 L CA 1.291 55.781 54.840 -0.583 0.000 0.893 153 L CB 0.500 42.323 42.059 -0.394 0.000 1.138 153 L HN 0.750 nan 8.230 nan 0.000 0.491 154 S N 4.119 119.763 115.700 -0.093 0.000 2.685 154 S HA 0.545 5.012 4.470 -0.005 0.000 0.282 154 S C 0.779 175.310 174.600 -0.114 0.000 1.159 154 S CA -0.374 57.785 58.200 -0.069 0.000 0.833 154 S CB 1.228 64.421 63.200 -0.012 0.000 1.151 154 S HN 0.797 nan 8.310 nan 0.000 0.485 155 R N 0.263 120.651 120.500 -0.186 0.000 2.159 155 R HA -0.015 4.323 4.340 -0.005 0.000 0.237 155 R C 1.975 177.990 176.300 -0.476 0.000 1.131 155 R CA 1.514 57.356 56.100 -0.430 0.000 0.982 155 R CB -1.181 28.852 30.300 -0.445 0.000 0.868 155 R HN 0.649 nan 8.270 nan 0.000 0.453 156 A N 2.215 124.944 122.820 -0.152 0.000 1.908 156 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 156 A C 1.678 179.222 177.584 -0.067 0.000 1.181 156 A CA 1.826 53.856 52.037 -0.012 0.000 0.627 156 A CB -0.470 18.635 19.000 0.175 0.000 0.818 156 A HN 0.433 nan 8.150 nan 0.000 0.445 157 D N 0.064 120.445 120.400 -0.031 0.000 2.117 157 D HA -0.134 4.504 4.640 -0.005 0.000 0.197 157 D C 1.920 178.176 176.300 -0.072 0.000 0.987 157 D CA 1.242 55.237 54.000 -0.008 0.000 0.829 157 D CB -0.290 40.585 40.800 0.126 0.000 0.961 157 D HN 0.337 nan 8.370 nan 0.000 0.460 158 I N 1.557 122.051 120.570 -0.126 0.000 2.142 158 I HA -0.210 3.957 4.170 -0.005 0.000 0.240 158 I C 2.365 178.354 176.117 -0.214 0.000 1.078 158 I CA 1.337 62.563 61.300 -0.124 0.000 1.343 158 I CB -1.616 36.303 38.000 -0.135 0.000 1.046 158 I HN 0.090 nan 8.210 nan 0.000 0.405 159 H N 0.255 119.222 119.070 -0.172 0.000 2.352 159 H HA -0.137 4.415 4.556 -0.005 0.000 0.299 159 H C 2.156 177.286 175.328 -0.330 0.000 1.097 159 H CA 1.261 57.158 56.048 -0.252 0.000 1.311 159 H CB -0.628 29.031 29.762 -0.171 0.000 1.377 159 H HN 0.193 nan 8.280 nan 0.000 0.504 160 L N 0.487 121.585 121.223 -0.207 0.000 2.027 160 L HA -0.084 4.254 4.340 -0.005 0.000 0.206 160 L C 2.400 179.088 176.870 -0.303 0.000 1.074 160 L CA 1.072 55.717 54.840 -0.326 0.000 0.745 160 L CB -0.771 41.025 42.059 -0.438 0.000 0.898 160 L HN -0.018 nan 8.230 nan 0.000 0.433 161 V N 0.094 119.858 119.914 -0.250 0.000 2.332 161 V HA -0.326 3.792 4.120 -0.005 0.000 0.248 161 V C 2.597 178.495 176.094 -0.328 0.000 1.055 161 V CA 1.994 64.185 62.300 -0.181 0.000 1.038 161 V CB -0.763 31.066 31.823 0.011 0.000 0.651 161 V HN 0.624 nan 8.190 nan 0.000 0.450 162 E N -0.089 119.614 120.200 -0.828 0.000 2.065 162 E HA -0.315 4.033 4.350 -0.005 0.000 0.201 162 E C 2.197 178.186 176.600 -1.017 0.000 1.016 162 E CA 2.030 57.564 56.400 -1.442 0.000 0.818 162 E CB -0.210 28.454 29.700 -1.726 0.000 0.749 162 E HN 0.419 nan 8.360 nan 0.000 0.453 163 L N 1.078 121.936 121.223 -0.608 0.000 2.046 163 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 163 L C 2.240 179.024 176.870 -0.143 0.000 1.077 163 L CA 1.465 56.112 54.840 -0.322 0.000 0.747 163 L CB -0.541 41.430 42.059 -0.147 0.000 0.896 163 L HN 0.260 nan 8.230 nan 0.000 0.432 164 L N -1.923 119.202 121.223 -0.163 0.000 2.043 164 L HA -0.298 4.039 4.340 -0.005 0.000 0.212 164 L C 2.504 179.317 176.870 -0.095 0.000 1.075 164 L CA 1.639 56.407 54.840 -0.119 0.000 0.752 164 L CB -0.878 41.032 42.059 -0.249 0.000 0.891 164 L HN 0.262 nan 8.230 nan 0.000 0.432 165 Y N -1.311 118.904 120.300 -0.141 0.000 2.181 165 Y HA -0.265 4.282 4.550 -0.005 0.000 0.288 165 Y C 2.551 178.527 175.900 0.125 0.000 1.146 165 Y CA 1.502 59.593 58.100 -0.014 0.000 1.164 165 Y CB -0.429 38.036 38.460 0.009 0.000 0.982 165 Y HN 0.064 nan 8.280 nan 0.000 0.515 166 Y N -1.330 119.074 120.300 0.173 0.000 2.200 166 Y HA -0.188 4.359 4.550 -0.005 0.000 0.290 166 Y C 2.550 178.503 175.900 0.088 0.000 1.137 166 Y CA 0.456 58.622 58.100 0.110 0.000 1.163 166 Y CB -1.371 37.119 38.460 0.051 0.000 0.988 166 Y HN -0.109 nan 8.280 nan 0.000 0.518 167 V N 0.346 120.405 119.914 0.241 0.000 2.392 167 V HA -0.288 3.829 4.120 -0.005 0.000 0.249 167 V C 2.350 178.539 176.094 0.158 0.000 1.059 167 V CA 2.135 64.544 62.300 0.181 0.000 1.051 167 V CB -0.580 31.394 31.823 0.252 0.000 0.658 167 V HN 0.408 nan 8.190 nan 0.000 0.455 168 E N 0.229 120.516 120.200 0.146 0.000 2.077 168 E HA -0.267 4.080 4.350 -0.005 0.000 0.193 168 E C 2.169 178.842 176.600 0.121 0.000 0.989 168 E CA 1.552 58.016 56.400 0.107 0.000 0.800 168 E CB -0.085 29.643 29.700 0.046 0.000 0.746 168 E HN 0.713 nan 8.360 nan 0.000 0.452 169 E N 0.235 120.532 120.200 0.162 0.000 2.097 169 E HA -0.227 4.120 4.350 -0.005 0.000 0.196 169 E C 2.132 178.792 176.600 0.101 0.000 1.000 169 E CA 1.239 57.724 56.400 0.141 0.000 0.804 169 E CB -0.110 29.694 29.700 0.173 0.000 0.740 169 E HN 0.218 nan 8.360 nan 0.000 0.454 170 L N 0.558 121.842 121.223 0.101 0.000 2.027 170 L HA -0.059 4.278 4.340 -0.005 0.000 0.206 170 L C 0.164 177.069 176.870 0.059 0.000 1.074 170 L CA 1.480 56.361 54.840 0.069 0.000 0.745 170 L CB 0.474 42.569 42.059 0.058 0.000 0.898 170 L HN -0.036 nan 8.230 nan 0.000 0.433 171 D N -2.140 118.302 120.400 0.070 0.000 2.369 171 D HA 0.076 4.713 4.640 -0.005 0.000 0.212 171 D C 0.626 176.976 176.300 0.082 0.000 1.326 171 D CA 0.639 54.678 54.000 0.064 0.000 0.933 171 D CB 0.993 41.824 40.800 0.051 0.000 1.516 171 D HN 0.164 nan 8.370 nan 0.000 0.557 172 S N 1.439 117.184 115.700 0.074 0.000 2.500 172 S HA -0.164 4.304 4.470 -0.005 0.000 0.239 172 S C 1.703 176.354 174.600 0.084 0.000 0.989 172 S CA 1.386 59.631 58.200 0.075 0.000 0.951 172 S CB -0.162 63.072 63.200 0.056 0.000 0.759 172 S HN 0.381 nan 8.310 nan 0.000 0.523 173 S N 1.304 117.054 115.700 0.084 0.000 2.496 173 S HA 0.205 4.672 4.470 -0.005 0.000 0.224 173 S C 1.709 176.392 174.600 0.139 0.000 0.996 173 S CA 0.103 58.356 58.200 0.089 0.000 0.927 173 S CB -0.694 62.545 63.200 0.065 0.000 0.774 173 S HN 0.542 nan 8.310 nan 0.000 0.524 174 L N 0.622 121.946 121.223 0.168 0.000 2.131 174 L HA 0.128 4.465 4.340 -0.005 0.000 0.210 174 L C 2.450 179.607 176.870 0.478 0.000 1.092 174 L CA 1.210 56.195 54.840 0.241 0.000 0.759 174 L CB -0.397 41.743 42.059 0.135 0.000 0.903 174 L HN 0.367 nan 8.230 nan 0.000 0.435 175 I N -0.325 120.511 120.570 0.444 0.000 3.291 175 I HA -0.187 3.980 4.170 -0.005 0.000 0.279 175 I C 2.453 178.771 176.117 0.336 0.000 1.294 175 I CA 0.569 62.129 61.300 0.434 0.000 1.428 175 I CB 0.100 38.188 38.000 0.146 0.000 1.070 175 I HN 0.308 nan 8.210 nan 0.000 0.478 176 S N 0.182 116.016 115.700 0.223 0.000 2.383 176 S HA -0.192 4.275 4.470 -0.005 0.000 0.229 176 S C 1.815 176.408 174.600 -0.012 0.000 1.030 176 S CA 1.420 59.670 58.200 0.083 0.000 1.002 176 S CB -0.749 62.482 63.200 0.052 0.000 0.829 176 S HN 0.594 nan 8.310 nan 0.000 0.467 177 S N -0.184 115.436 115.700 -0.133 0.000 2.614 177 S HA 0.391 4.859 4.470 -0.005 0.000 0.230 177 S C -0.296 173.904 174.600 -0.666 0.000 0.952 177 S CA -0.831 57.117 58.200 -0.420 0.000 0.949 177 S CB -0.695 62.182 63.200 -0.539 0.000 0.786 177 S HN 0.404 nan 8.310 nan 0.000 0.478 178 F N 2.198 122.155 119.950 0.011 0.000 2.449 178 F HA 0.439 4.963 4.527 -0.004 0.000 0.344 178 F C -1.867 173.894 175.800 -0.064 0.000 1.180 178 F CA -2.441 55.542 58.000 -0.027 0.000 1.209 178 F CB 1.373 40.343 39.000 -0.050 0.000 1.440 178 F HN 0.002 nan 8.300 nan 0.000 0.526 179 P HA -0.179 nan 4.420 nan 0.000 0.216 179 P C 1.754 179.053 177.300 -0.000 0.000 1.150 179 P CA 1.485 64.587 63.100 0.002 0.000 0.837 179 P CB 0.588 32.278 31.700 -0.018 0.000 0.786 180 L N -1.366 119.864 121.223 0.012 0.000 2.109 180 L HA -0.099 4.239 4.340 -0.005 0.000 0.207 180 L C 2.841 179.687 176.870 -0.040 0.000 1.086 180 L CA 0.934 55.768 54.840 -0.009 0.000 0.760 180 L CB -0.878 41.181 42.059 -0.000 0.000 0.910 180 L HN -0.103 nan 8.230 nan 0.000 0.437 181 L N -0.075 121.117 121.223 -0.051 0.000 1.989 181 L HA -0.279 4.058 4.340 -0.005 0.000 0.211 181 L C 2.708 179.490 176.870 -0.146 0.000 1.071 181 L CA 1.649 56.398 54.840 -0.152 0.000 0.749 181 L CB -0.560 41.319 42.059 -0.299 0.000 0.890 181 L HN 0.250 nan 8.230 nan 0.000 0.431 182 K N -0.058 120.283 120.400 -0.098 0.000 2.074 182 K HA -0.224 4.094 4.320 -0.005 0.000 0.209 182 K C 2.153 178.708 176.600 -0.076 0.000 1.048 182 K CA 1.613 57.848 56.287 -0.086 0.000 0.926 182 K CB -0.373 32.099 32.500 -0.047 0.000 0.713 182 K HN 0.345 nan 8.250 nan 0.000 0.444 183 A N 1.523 124.307 122.820 -0.060 0.000 1.898 183 A HA -0.134 4.183 4.320 -0.005 0.000 0.216 183 A C 2.158 179.702 177.584 -0.067 0.000 1.181 183 A CA 1.041 53.046 52.037 -0.053 0.000 0.620 183 A CB -0.536 18.438 19.000 -0.044 0.000 0.819 183 A HN 0.234 nan 8.150 nan 0.000 0.442 184 L N 0.214 121.388 121.223 -0.081 0.000 1.989 184 L HA -0.202 4.135 4.340 -0.005 0.000 0.211 184 L C 2.352 179.183 176.870 -0.066 0.000 1.071 184 L CA 2.786 57.572 54.840 -0.089 0.000 0.749 184 L CB -0.574 41.428 42.059 -0.096 0.000 0.890 184 L HN 0.477 nan 8.230 nan 0.000 0.431 185 K N -1.478 118.871 120.400 -0.085 0.000 2.044 185 K HA -0.216 4.101 4.320 -0.005 0.000 0.210 185 K C 1.858 178.457 176.600 -0.002 0.000 1.049 185 K CA 2.218 58.462 56.287 -0.071 0.000 0.927 185 K CB -0.282 32.107 32.500 -0.184 0.000 0.713 185 K HN 0.476 nan 8.250 nan 0.000 0.443 186 T N 0.650 115.191 114.554 -0.023 0.000 2.737 186 T HA -0.087 4.260 4.350 -0.005 0.000 0.265 186 T C 1.867 176.583 174.700 0.027 0.000 1.038 186 T CA 1.278 63.383 62.100 0.009 0.000 1.144 186 T CB -0.165 68.698 68.868 -0.009 0.000 0.866 186 T HN 0.319 nan 8.240 nan 0.000 0.434 187 R N 0.428 120.925 120.500 -0.005 0.000 2.073 187 R HA -0.002 4.335 4.340 -0.005 0.000 0.234 187 R C 2.455 178.775 176.300 0.034 0.000 1.134 187 R CA 1.135 57.228 56.100 -0.011 0.000 0.952 187 R CB -0.458 29.792 30.300 -0.084 0.000 0.850 187 R HN 0.302 nan 8.270 nan 0.000 0.433 188 I N 0.893 121.493 120.570 0.051 0.000 2.226 188 I HA -0.207 3.960 4.170 -0.005 0.000 0.245 188 I C 2.105 178.317 176.117 0.159 0.000 1.100 188 I CA 1.401 62.772 61.300 0.119 0.000 1.374 188 I CB -1.021 37.056 38.000 0.128 0.000 1.057 188 I HN 0.087 nan 8.210 nan 0.000 0.413 189 S N 1.166 116.974 115.700 0.181 0.000 2.419 189 S HA -0.118 4.349 4.470 -0.005 0.000 0.233 189 S C 1.596 176.273 174.600 0.128 0.000 1.016 189 S CA 0.956 59.284 58.200 0.214 0.000 0.974 189 S CB -0.249 63.118 63.200 0.280 0.000 0.786 189 S HN 0.477 nan 8.310 nan 0.000 0.492 190 N N 0.937 119.694 118.700 0.095 0.000 2.422 190 N HA 0.159 4.896 4.740 -0.005 0.000 0.181 190 N C 0.037 175.584 175.510 0.060 0.000 1.080 190 N CA 0.090 53.179 53.050 0.065 0.000 0.893 190 N CB -0.146 38.370 38.487 0.048 0.000 0.973 190 N HN 0.387 nan 8.380 nan 0.000 0.456 191 L N 2.084 123.353 121.223 0.077 0.000 2.540 191 L HA 0.001 4.339 4.340 -0.005 0.000 0.276 191 L C -0.964 175.933 176.870 0.045 0.000 1.212 191 L CA -1.027 53.855 54.840 0.070 0.000 0.893 191 L CB 0.244 42.357 42.059 0.091 0.000 1.138 191 L HN -0.114 nan 8.230 nan 0.000 0.491 192 P HA -0.244 nan 4.420 nan 0.000 0.217 192 P C 1.598 178.901 177.300 0.004 0.000 1.162 192 P CA 2.054 65.162 63.100 0.012 0.000 0.901 192 P CB -0.030 31.673 31.700 0.005 0.000 0.793 193 T N -3.291 111.261 114.554 -0.004 0.000 2.708 193 T HA -0.109 4.239 4.350 -0.005 0.000 0.266 193 T C 1.836 176.530 174.700 -0.010 0.000 1.037 193 T CA 1.518 63.605 62.100 -0.022 0.000 1.146 193 T CB -1.491 67.347 68.868 -0.050 0.000 0.865 193 T HN -0.109 nan 8.240 nan 0.000 0.435 194 V N 1.659 121.580 119.914 0.011 0.000 2.453 194 V HA -0.053 4.064 4.120 -0.005 0.000 0.247 194 V C 2.812 178.927 176.094 0.035 0.000 1.048 194 V CA 1.713 64.031 62.300 0.030 0.000 1.049 194 V CB -0.722 31.160 31.823 0.100 0.000 0.672 194 V HN 0.477 nan 8.190 nan 0.000 0.457 195 K N 0.568 120.988 120.400 0.034 0.000 2.044 195 K HA -0.284 4.033 4.320 -0.005 0.000 0.210 195 K C 2.309 178.903 176.600 -0.011 0.000 1.049 195 K CA 2.098 58.395 56.287 0.017 0.000 0.927 195 K CB -0.214 32.299 32.500 0.021 0.000 0.713 195 K HN 0.386 nan 8.250 nan 0.000 0.443 196 K N -0.273 120.124 120.400 -0.004 0.000 2.063 196 K HA -0.194 4.123 4.320 -0.005 0.000 0.208 196 K C 2.019 178.606 176.600 -0.021 0.000 1.048 196 K CA 1.534 57.810 56.287 -0.017 0.000 0.928 196 K CB -0.257 32.235 32.500 -0.014 0.000 0.713 196 K HN 0.135 nan 8.250 nan 0.000 0.442 197 F N 1.473 121.304 119.950 -0.197 0.000 2.216 197 F HA -0.076 4.448 4.527 -0.004 0.000 0.300 197 F C 1.574 177.174 175.800 -0.334 0.000 1.085 197 F CA 1.131 58.956 58.000 -0.292 0.000 1.326 197 F CB 0.068 38.818 39.000 -0.417 0.000 1.027 197 F HN -0.013 nan 8.300 nan 0.000 0.497 198 L N -0.661 120.386 121.223 -0.293 0.000 2.446 198 L HA 0.013 4.350 4.340 -0.005 0.000 0.219 198 L C 1.054 177.778 176.870 -0.244 0.000 1.116 198 L CA 0.110 54.741 54.840 -0.348 0.000 0.844 198 L CB -0.444 41.499 42.059 -0.193 0.000 0.970 198 L HN 0.019 nan 8.230 nan 0.000 0.457 199 Q N 0.386 120.078 119.800 -0.179 0.000 2.454 199 Q HA 0.129 4.466 4.340 -0.005 0.000 0.247 199 Q C -2.074 173.835 176.000 -0.151 0.000 1.028 199 Q CA -1.724 54.004 55.803 -0.125 0.000 0.910 199 Q CB 0.479 29.165 28.738 -0.086 0.000 1.276 199 Q HN -0.063 nan 8.270 nan 0.000 0.489 200 P HA 0.004 nan 4.420 nan 0.000 0.267 200 P C 0.140 177.378 177.300 -0.105 0.000 1.200 200 P CA 0.814 63.852 63.100 -0.102 0.000 0.772 200 P CB 0.485 32.146 31.700 -0.066 0.000 0.855 201 G N 0.898 109.634 108.800 -0.106 0.000 2.176 201 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.253 201 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.253 201 G C 0.450 175.282 174.900 -0.112 0.000 0.979 201 G CA 0.344 45.389 45.100 -0.092 0.000 0.641 201 G HN 0.851 nan 8.290 nan 0.000 0.530 202 S N 0.193 115.790 115.700 -0.171 0.000 2.608 202 S HA 0.577 5.044 4.470 -0.005 0.000 0.261 202 S C -0.754 173.747 174.600 -0.164 0.000 1.314 202 S CA -0.277 57.804 58.200 -0.198 0.000 0.992 202 S CB 1.393 64.384 63.200 -0.348 0.000 0.935 202 S HN 0.002 nan 8.310 nan 0.000 0.564 203 P HA 0.047 nan 4.420 nan 0.000 0.231 203 P C 0.324 177.678 177.300 0.089 0.000 1.158 203 P CA 0.364 63.524 63.100 0.100 0.000 0.763 203 P CB -0.022 31.829 31.700 0.253 0.000 0.805 204 R N 1.459 121.761 120.500 -0.329 0.000 2.585 204 R HA 0.045 4.382 4.340 -0.005 0.000 0.275 204 R C 0.100 176.321 176.300 -0.133 0.000 1.018 204 R CA 0.361 56.191 56.100 -0.449 0.000 1.072 204 R CB 0.276 29.872 30.300 -1.174 0.000 0.953 204 R HN -0.106 nan 8.270 nan 0.000 0.419 205 K N 5.535 125.950 120.400 0.025 0.000 2.123 205 K HA 0.402 4.719 4.320 -0.005 0.000 0.259 205 K C -2.233 174.384 176.600 0.028 0.000 0.960 205 K CA -1.963 54.343 56.287 0.031 0.000 0.872 205 K CB 1.517 34.060 32.500 0.071 0.000 1.079 205 K HN 0.550 nan 8.250 nan 0.000 0.440 206 P HA 0.229 nan 4.420 nan 0.000 0.274 206 P C -2.571 174.735 177.300 0.009 0.000 1.256 206 P CA -1.444 61.659 63.100 0.005 0.000 0.795 206 P CB -0.581 31.110 31.700 -0.016 0.000 1.038 207 P HA 0.088 nan 4.420 nan 0.000 0.266 207 P C 0.134 177.429 177.300 -0.008 0.000 1.193 207 P CA 0.387 63.480 63.100 -0.012 0.000 0.770 207 P CB 0.147 31.853 31.700 0.010 0.000 0.836 208 M N 3.473 123.069 119.600 -0.007 0.000 2.184 208 M HA 0.110 4.587 4.480 -0.005 0.000 0.351 208 M C -0.148 176.173 176.300 0.036 0.000 1.395 208 M CA -0.235 55.080 55.300 0.026 0.000 1.117 208 M CB 0.123 32.763 32.600 0.067 0.000 1.708 208 M HN 0.313 nan 8.290 nan 0.000 0.468 209 D N 3.575 123.996 120.400 0.035 0.000 2.432 209 D HA 0.178 4.815 4.640 -0.005 0.000 0.258 209 D C 0.482 176.809 176.300 0.044 0.000 1.146 209 D CA -0.419 53.600 54.000 0.032 0.000 1.015 209 D CB 0.496 41.308 40.800 0.020 0.000 1.107 209 D HN 0.444 nan 8.370 nan 0.000 0.529 210 E N -0.273 119.947 120.200 0.033 0.000 2.118 210 E HA -0.213 4.134 4.350 -0.005 0.000 0.195 210 E C 1.789 178.407 176.600 0.030 0.000 0.992 210 E CA 1.509 57.928 56.400 0.031 0.000 0.804 210 E CB -0.364 29.348 29.700 0.020 0.000 0.741 210 E HN 0.768 nan 8.360 nan 0.000 0.458 211 K N -0.236 120.179 120.400 0.025 0.000 2.155 211 K HA 0.022 4.339 4.320 -0.005 0.000 0.203 211 K C 2.325 178.950 176.600 0.043 0.000 1.052 211 K CA 1.474 57.773 56.287 0.020 0.000 0.948 211 K CB -0.271 32.234 32.500 0.009 0.000 0.728 211 K HN -0.076 nan 8.250 nan 0.000 0.448 212 S N 0.908 116.650 115.700 0.070 0.000 2.368 212 S HA -0.105 4.363 4.470 -0.005 0.000 0.225 212 S C 1.886 176.614 174.600 0.214 0.000 1.030 212 S CA 0.863 59.149 58.200 0.143 0.000 0.999 212 S CB -0.334 62.940 63.200 0.123 0.000 0.844 212 S HN 0.408 nan 8.310 nan 0.000 0.459 213 L N 2.035 123.350 121.223 0.153 0.000 2.131 213 L HA 0.027 4.364 4.340 -0.005 0.000 0.210 213 L C 2.176 179.055 176.870 0.015 0.000 1.092 213 L CA 2.187 57.110 54.840 0.137 0.000 0.759 213 L CB -0.985 41.141 42.059 0.111 0.000 0.903 213 L HN 0.280 nan 8.230 nan 0.000 0.435 214 E N 0.072 120.265 120.200 -0.012 0.000 2.107 214 E HA -0.265 4.082 4.350 -0.005 0.000 0.191 214 E C 2.121 178.657 176.600 -0.106 0.000 0.982 214 E CA 1.450 57.801 56.400 -0.082 0.000 0.809 214 E CB -0.180 29.488 29.700 -0.054 0.000 0.756 214 E HN 0.669 nan 8.360 nan 0.000 0.459 215 E N -0.167 120.010 120.200 -0.039 0.000 2.085 215 E HA -0.231 4.117 4.350 -0.005 0.000 0.194 215 E C 1.875 178.353 176.600 -0.203 0.000 0.994 215 E CA 1.610 57.975 56.400 -0.059 0.000 0.801 215 E CB -0.347 29.393 29.700 0.067 0.000 0.743 215 E HN 0.283 nan 8.360 nan 0.000 0.453 216 A N 0.967 123.668 122.820 -0.199 0.000 1.898 216 A HA -0.129 4.188 4.320 -0.005 0.000 0.216 216 A C 2.218 179.645 177.584 -0.261 0.000 1.181 216 A CA 1.453 53.314 52.037 -0.294 0.000 0.620 216 A CB -0.459 18.504 19.000 -0.062 0.000 0.819 216 A HN 0.222 nan 8.150 nan 0.000 0.442 217 R N -0.230 119.946 120.500 -0.540 0.000 2.105 217 R HA -0.131 4.206 4.340 -0.005 0.000 0.239 217 R C 2.158 178.205 176.300 -0.422 0.000 1.135 217 R CA 1.744 57.337 56.100 -0.844 0.000 0.967 217 R CB -0.249 29.640 30.300 -0.685 0.000 0.861 217 R HN 0.518 nan 8.270 nan 0.000 0.442 218 K N 0.377 120.598 120.400 -0.298 0.000 2.007 218 K HA -0.024 4.293 4.320 -0.005 0.000 0.206 218 K C 2.108 178.560 176.600 -0.246 0.000 1.047 218 K CA 1.089 57.244 56.287 -0.220 0.000 0.937 218 K CB -0.079 32.318 32.500 -0.172 0.000 0.718 218 K HN 0.074 nan 8.250 nan 0.000 0.438 219 I N 0.079 120.419 120.570 -0.383 0.000 2.163 219 I HA -0.251 3.916 4.170 -0.005 0.000 0.243 219 I C 1.398 177.165 176.117 -0.584 0.000 1.085 219 I CA 1.424 62.370 61.300 -0.591 0.000 1.347 219 I CB -0.055 37.337 38.000 -1.014 0.000 1.044 219 I HN 0.062 nan 8.210 nan 0.000 0.408 220 F N 0.232 120.135 119.950 -0.078 0.000 2.695 220 F HA 0.278 4.803 4.527 -0.004 0.000 0.303 220 F C 0.690 176.574 175.800 0.139 0.000 1.091 220 F CA -0.415 57.623 58.000 0.062 0.000 1.300 220 F CB -0.285 38.821 39.000 0.177 0.000 1.071 220 F HN -0.131 nan 8.300 nan 0.000 0.578 221 R N 0.694 121.273 120.500 0.132 0.000 3.146 221 R HA -0.222 4.116 4.340 -0.005 0.000 0.250 221 R C -0.886 175.535 176.300 0.201 0.000 0.912 221 R CA 0.630 56.780 56.100 0.084 0.000 0.633 221 R CB -2.305 28.035 30.300 0.067 0.000 1.180 221 R HN 0.467 nan 8.270 nan 0.000 0.464 222 F N 0.000 119.971 119.950 0.034 0.000 2.286 222 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 222 F CA 0.000 58.016 58.000 0.026 0.000 1.383 222 F CB 0.000 39.019 39.000 0.031 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574