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 1jll_1_A DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNCPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGHAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.666 174.600 0.111 0.000 1.055 1 S CA 0.000 58.275 58.200 0.125 0.000 1.107 1 S CB 0.000 63.253 63.200 0.088 0.000 0.593 2 I N -1.857 118.765 120.570 0.087 0.000 3.095 2 I HA 0.661 4.831 4.170 0.000 0.000 0.310 2 I C 0.784 176.879 176.117 -0.036 0.000 1.196 2 I CA -1.550 59.744 61.300 -0.011 0.000 0.985 2 I CB 1.334 39.243 38.000 -0.152 0.000 1.250 2 I HN 0.877 nan 8.210 nan 0.000 0.446 3 L N 0.660 121.842 121.223 -0.068 0.000 3.965 3 L HA -0.299 4.041 4.340 0.000 0.000 0.374 3 L C 0.295 177.141 176.870 -0.040 0.000 3.373 3 L CA 2.318 57.118 54.840 -0.066 0.000 1.779 3 L CB -1.496 40.511 42.059 -0.087 0.000 2.704 3 L HN 0.830 nan 8.230 nan 0.000 0.686 4 I N -2.640 117.916 120.570 -0.023 0.000 2.994 4 I HA 0.794 4.964 4.170 0.000 0.000 0.306 4 I C -1.264 174.859 176.117 0.009 0.000 1.195 4 I CA -0.712 60.582 61.300 -0.011 0.000 1.001 4 I CB 2.319 40.308 38.000 -0.019 0.000 1.244 4 I HN 0.187 nan 8.210 nan 0.000 0.437 5 D N 1.653 122.062 120.400 0.016 0.000 2.759 5 D HA 0.240 4.880 4.640 0.000 0.000 0.321 5 D C 0.223 176.544 176.300 0.036 0.000 1.267 5 D CA -0.737 53.282 54.000 0.031 0.000 0.933 5 D CB 0.886 41.703 40.800 0.029 0.000 1.431 5 D HN 0.712 nan 8.370 nan 0.000 0.504 6 K N -0.557 119.869 120.400 0.043 0.000 2.286 6 K HA -0.165 4.155 4.320 0.000 0.000 0.203 6 K C 0.512 177.132 176.600 0.032 0.000 1.045 6 K CA 1.217 57.531 56.287 0.044 0.000 0.935 6 K CB -0.459 32.064 32.500 0.038 0.000 0.737 6 K HN 0.201 nan 8.250 nan 0.000 0.460 7 N N 0.745 119.459 118.700 0.023 0.000 2.424 7 N HA -0.022 4.718 4.740 0.000 0.000 0.178 7 N C -0.188 175.329 175.510 0.010 0.000 1.060 7 N CA 0.560 53.619 53.050 0.015 0.000 0.901 7 N CB 0.045 38.539 38.487 0.011 0.000 0.979 7 N HN 0.157 nan 8.380 nan 0.000 0.451 8 T N 2.375 116.935 114.554 0.010 0.000 2.822 8 T HA 0.011 4.361 4.350 0.000 0.000 0.288 8 T C 0.490 175.192 174.700 0.003 0.000 0.991 8 T CA 0.545 62.646 62.100 0.001 0.000 1.176 8 T CB 0.545 69.412 68.868 -0.001 0.000 0.951 8 T HN -0.004 nan 8.240 nan 0.000 0.526 9 K N 2.726 123.123 120.400 -0.005 0.000 2.213 9 K HA 0.549 4.869 4.320 0.000 0.000 0.270 9 K C -0.761 175.829 176.600 -0.017 0.000 1.002 9 K CA -0.701 55.582 56.287 -0.007 0.000 0.868 9 K CB 1.578 34.071 32.500 -0.011 0.000 1.093 9 K HN 0.298 nan 8.250 nan 0.000 0.454 10 V N 4.944 124.849 119.914 -0.015 0.000 2.604 10 V HA 0.477 4.597 4.120 0.000 0.000 0.305 10 V C 0.057 176.122 176.094 -0.049 0.000 1.043 10 V CA -0.999 61.287 62.300 -0.023 0.000 0.888 10 V CB 1.448 33.270 31.823 -0.001 0.000 0.995 10 V HN 0.674 nan 8.190 nan 0.000 0.429 11 I N 0.967 121.499 120.570 -0.064 0.000 2.863 11 I HA 0.816 4.986 4.170 0.000 0.000 0.311 11 I C -0.506 175.559 176.117 -0.086 0.000 1.026 11 I CA -0.539 60.694 61.300 -0.111 0.000 1.077 11 I CB 1.996 39.938 38.000 -0.098 0.000 1.262 11 I HN 0.665 nan 8.210 nan 0.000 0.461 12 C N 3.406 122.612 119.300 -0.157 0.000 2.364 12 C HA 0.442 4.902 4.460 0.000 0.000 0.324 12 C C -0.304 174.751 174.990 0.109 0.000 1.234 12 C CA -0.187 58.846 59.018 0.025 0.000 1.417 12 C CB 1.055 28.886 27.740 0.150 0.000 2.101 12 C HN 0.888 nan 8.230 nan 0.000 0.466 13 Q N 3.133 123.023 119.800 0.150 0.000 2.279 13 Q HA 0.475 4.815 4.340 0.000 0.000 0.256 13 Q C 0.935 177.081 176.000 0.243 0.000 0.937 13 Q CA 0.606 56.502 55.803 0.155 0.000 0.933 13 Q CB 1.453 30.244 28.738 0.088 0.000 1.189 13 Q HN 1.261 nan 8.270 nan 0.000 0.417 14 G N 2.248 111.186 108.800 0.231 0.000 2.142 14 G HA2 -0.298 3.662 3.960 0.000 0.000 0.225 14 G HA3 -0.298 3.662 3.960 0.000 0.000 0.225 14 G C 0.074 175.142 174.900 0.280 0.000 1.015 14 G CA 0.093 45.330 45.100 0.228 0.000 0.716 14 G HN 0.705 nan 8.290 nan 0.000 0.508 15 F N 1.941 121.947 119.950 0.094 0.000 2.186 15 F HA 0.016 4.543 4.527 0.000 0.000 0.299 15 F C 2.553 178.317 175.800 -0.060 0.000 1.090 15 F CA 2.499 60.547 58.000 0.081 0.000 1.307 15 F CB -0.218 38.853 39.000 0.119 0.000 1.019 15 F HN 0.367 nan 8.300 nan 0.000 0.489 16 T N -1.518 112.885 114.554 -0.252 0.000 3.272 16 T HA 0.400 4.750 4.350 0.000 0.000 0.250 16 T C 0.883 175.398 174.700 -0.308 0.000 1.082 16 T CA 0.120 61.823 62.100 -0.662 0.000 0.968 16 T CB -0.943 67.619 68.868 -0.509 0.000 1.015 16 T HN 0.272 nan 8.240 nan 0.000 0.563 17 G N 0.291 109.013 108.800 -0.130 0.000 2.511 17 G HA2 0.475 4.435 3.960 0.000 0.000 0.316 17 G HA3 0.475 4.435 3.960 0.000 0.000 0.316 17 G C 0.750 175.631 174.900 -0.033 0.000 1.210 17 G CA -0.468 44.605 45.100 -0.046 0.000 0.969 17 G HN 0.176 nan 8.290 nan 0.000 0.492 18 S N -0.179 115.520 115.700 -0.001 0.000 2.359 18 S HA -0.169 4.301 4.470 0.000 0.000 0.222 18 S C 2.394 177.003 174.600 0.015 0.000 1.038 18 S CA 1.339 59.543 58.200 0.006 0.000 1.051 18 S CB -0.242 62.964 63.200 0.011 0.000 0.944 18 S HN 0.558 nan 8.310 nan 0.000 0.433 19 Q N 0.510 120.331 119.800 0.035 0.000 2.119 19 Q HA 0.038 4.378 4.340 0.000 0.000 0.201 19 Q C 2.453 178.273 176.000 -0.300 0.000 0.972 19 Q CA 1.395 57.216 55.803 0.030 0.000 0.847 19 Q CB -1.020 27.839 28.738 0.201 0.000 0.903 19 Q HN 0.618 nan 8.270 nan 0.000 0.433 20 G N 0.123 108.742 108.800 -0.302 0.000 2.402 20 G HA2 -0.200 3.761 3.960 0.000 0.000 0.216 20 G HA3 -0.200 3.761 3.960 0.000 0.000 0.216 20 G C 1.470 176.282 174.900 -0.147 0.000 1.162 20 G CA 1.276 46.152 45.100 -0.373 0.000 0.777 20 G HN 0.314 nan 8.290 nan 0.000 0.539 21 T N 0.908 115.415 114.554 -0.078 0.000 2.674 21 T HA -0.115 4.235 4.350 0.000 0.000 0.265 21 T C 1.939 176.586 174.700 -0.089 0.000 1.039 21 T CA 1.161 63.244 62.100 -0.027 0.000 1.150 21 T CB -0.340 68.566 68.868 0.064 0.000 0.864 21 T HN 0.194 nan 8.240 nan 0.000 0.427 22 F N 2.054 121.869 119.950 -0.226 0.000 2.069 22 F HA -0.203 4.324 4.527 0.000 0.000 0.298 22 F C 2.450 178.020 175.800 -0.384 0.000 1.113 22 F CA 1.537 59.347 58.000 -0.316 0.000 1.214 22 F CB -0.562 38.188 39.000 -0.417 0.000 0.978 22 F HN 0.276 nan 8.300 nan 0.000 0.474 23 H N -1.055 117.793 119.070 -0.371 0.000 2.495 23 H HA 0.026 4.582 4.556 0.000 0.000 0.287 23 H C 2.453 177.654 175.328 -0.212 0.000 1.033 23 H CA 1.180 56.997 56.048 -0.384 0.000 1.307 23 H CB -0.342 29.280 29.762 -0.234 0.000 1.401 23 H HN 0.276 nan 8.280 nan 0.000 0.555 24 S N 0.335 116.001 115.700 -0.057 0.000 2.395 24 S HA -0.082 4.388 4.470 0.000 0.000 0.225 24 S C 1.981 176.577 174.600 -0.007 0.000 1.027 24 S CA 0.550 58.809 58.200 0.098 0.000 0.965 24 S CB 0.142 63.548 63.200 0.344 0.000 0.812 24 S HN 0.488 nan 8.310 nan 0.000 0.482 25 E N 0.784 120.902 120.200 -0.136 0.000 2.118 25 E HA -0.181 4.169 4.350 0.000 0.000 0.195 25 E C 2.281 178.792 176.600 -0.148 0.000 0.992 25 E CA 0.981 57.291 56.400 -0.150 0.000 0.804 25 E CB -0.002 29.581 29.700 -0.196 0.000 0.741 25 E HN 0.343 nan 8.360 nan 0.000 0.458 26 Q N -0.105 119.547 119.800 -0.247 0.000 2.020 26 Q HA -0.068 4.272 4.340 0.000 0.000 0.198 26 Q C 2.260 178.261 176.000 0.001 0.000 0.974 26 Q CA 1.420 57.130 55.803 -0.154 0.000 0.829 26 Q CB -0.675 27.935 28.738 -0.213 0.000 0.894 26 Q HN 0.269 nan 8.270 nan 0.000 0.433 27 A N 0.996 123.827 122.820 0.019 0.000 1.908 27 A HA -0.182 4.138 4.320 0.000 0.000 0.218 27 A C 2.252 179.901 177.584 0.108 0.000 1.181 27 A CA 1.314 53.395 52.037 0.073 0.000 0.627 27 A CB -0.808 18.239 19.000 0.079 0.000 0.818 27 A HN 0.315 nan 8.150 nan 0.000 0.445 28 I N -0.298 120.316 120.570 0.073 0.000 2.099 28 I HA -0.314 3.856 4.170 0.000 0.000 0.239 28 I C 2.886 179.046 176.117 0.071 0.000 1.066 28 I CA 1.310 62.651 61.300 0.069 0.000 1.324 28 I CB -0.350 37.678 38.000 0.046 0.000 1.037 28 I HN 0.349 nan 8.210 nan 0.000 0.401 29 A N -0.842 122.011 122.820 0.056 0.000 2.186 29 A HA -0.261 4.059 4.320 0.000 0.000 0.219 29 A C 2.024 179.661 177.584 0.088 0.000 1.159 29 A CA 1.209 53.277 52.037 0.052 0.000 0.680 29 A CB -0.870 18.151 19.000 0.036 0.000 0.787 29 A HN 0.628 nan 8.150 nan 0.000 0.467 30 Y N -0.574 119.731 120.300 0.008 0.000 2.466 30 Y HA 0.344 4.894 4.550 0.000 0.000 0.272 30 Y C 1.569 177.478 175.900 0.015 0.000 1.169 30 Y CA 0.413 58.522 58.100 0.016 0.000 1.285 30 Y CB 0.036 38.504 38.460 0.014 0.000 1.078 30 Y HN 0.423 nan 8.280 nan 0.000 0.523 31 G N -0.286 108.569 108.800 0.091 0.000 2.217 31 G HA2 -0.303 3.657 3.960 0.000 0.000 0.246 31 G HA3 -0.303 3.657 3.960 0.000 0.000 0.246 31 G C 0.491 175.456 174.900 0.109 0.000 0.990 31 G CA 0.291 45.424 45.100 0.054 0.000 0.627 31 G HN 0.344 nan 8.290 nan 0.000 0.522 32 T N 1.578 116.240 114.554 0.180 0.000 2.933 32 T HA 0.247 4.597 4.350 0.000 0.000 0.306 32 T C 0.893 175.641 174.700 0.080 0.000 1.045 32 T CA 0.671 62.849 62.100 0.130 0.000 1.143 32 T CB 0.602 69.537 68.868 0.112 0.000 1.003 32 T HN 0.332 nan 8.240 nan 0.000 0.540 33 K N 3.582 124.016 120.400 0.057 0.000 2.480 33 K HA 0.139 4.459 4.320 0.000 0.000 0.241 33 K C 0.121 176.738 176.600 0.029 0.000 1.261 33 K CA -0.257 56.054 56.287 0.039 0.000 1.193 33 K CB 0.004 32.521 32.500 0.028 0.000 1.598 33 K HN 0.394 nan 8.250 nan 0.000 0.278 34 M N 2.185 121.807 119.600 0.037 0.000 2.307 34 M HA -0.022 4.458 4.480 0.000 0.000 0.346 34 M C 1.157 177.460 176.300 0.005 0.000 1.552 34 M CA 0.345 55.654 55.300 0.015 0.000 1.116 34 M CB 0.403 33.032 32.600 0.048 0.000 1.889 34 M HN 0.167 nan 8.290 nan 0.000 0.460 35 V N 0.929 120.833 119.914 -0.016 0.000 3.621 35 V HA 0.628 4.748 4.120 0.000 0.000 0.285 35 V C 0.780 176.887 176.094 0.021 0.000 1.346 35 V CA 0.561 62.868 62.300 0.011 0.000 1.104 35 V CB -0.483 31.349 31.823 0.014 0.000 0.913 35 V HN 0.979 nan 8.190 nan 0.000 0.432 36 G N -1.369 107.381 108.800 -0.084 0.000 2.343 36 G HA2 0.544 4.504 3.960 0.000 0.000 0.289 36 G HA3 0.544 4.504 3.960 0.000 0.000 0.289 36 G C -0.667 173.911 174.900 -0.538 0.000 1.295 36 G CA 0.037 45.047 45.100 -0.150 0.000 0.869 36 G HN 1.046 nan 8.290 nan 0.000 0.522 37 G N -1.914 106.615 108.800 -0.452 0.000 2.692 37 G HA2 0.736 4.696 3.960 0.000 0.000 0.291 37 G HA3 0.736 4.696 3.960 0.000 0.000 0.291 37 G C -1.652 173.320 174.900 0.121 0.000 1.423 37 G CA -0.161 44.645 45.100 -0.490 0.000 0.843 37 G HN 1.413 nan 8.290 nan 0.000 0.486 38 V N 0.360 120.364 119.914 0.150 0.000 2.444 38 V HA 0.747 4.867 4.120 0.000 0.000 0.294 38 V C -0.296 175.899 176.094 0.168 0.000 1.022 38 V CA -0.568 61.844 62.300 0.188 0.000 0.850 38 V CB 1.674 33.565 31.823 0.114 0.000 0.992 38 V HN 0.770 nan 8.190 nan 0.000 0.426 39 T N 6.525 121.163 114.554 0.141 0.000 3.066 39 T HA 0.363 4.713 4.350 0.000 0.000 0.318 39 T C -2.866 171.861 174.700 0.045 0.000 0.979 39 T CA -1.101 61.047 62.100 0.081 0.000 1.025 39 T CB 1.950 70.854 68.868 0.060 0.000 1.002 39 T HN 0.352 nan 8.240 nan 0.000 0.453 40 P HA 0.240 nan 4.420 nan 0.000 0.260 40 P C 1.077 178.371 177.300 -0.010 0.000 1.185 40 P CA 1.203 64.305 63.100 0.004 0.000 0.763 40 P CB 0.310 31.996 31.700 -0.024 0.000 0.776 41 G N 3.381 112.182 108.800 0.001 0.000 2.259 41 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 41 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 41 G C 0.695 175.590 174.900 -0.007 0.000 1.001 41 G CA -0.209 44.886 45.100 -0.009 0.000 0.627 41 G HN 0.520 nan 8.290 nan 0.000 0.501 42 K N 1.053 121.453 120.400 -0.002 0.000 2.514 42 K HA 0.422 4.742 4.320 0.000 0.000 0.207 42 K C 1.258 177.855 176.600 -0.004 0.000 1.035 42 K CA 0.159 56.441 56.287 -0.009 0.000 1.113 42 K CB 0.989 33.476 32.500 -0.022 0.000 0.846 42 K HN 0.414 nan 8.250 nan 0.000 0.491 43 G N -0.234 108.574 108.800 0.013 0.000 2.491 43 G HA2 0.323 4.283 3.960 0.000 0.000 0.238 43 G HA3 0.323 4.283 3.960 0.000 0.000 0.238 43 G C 0.945 175.823 174.900 -0.036 0.000 1.277 43 G CA 0.442 45.547 45.100 0.010 0.000 0.851 43 G HN 0.334 nan 8.290 nan 0.000 0.573 44 G N 0.050 108.788 108.800 -0.104 0.000 2.217 44 G HA2 -0.170 3.790 3.960 0.000 0.000 0.246 44 G HA3 -0.170 3.790 3.960 0.000 0.000 0.246 44 G C 0.804 175.650 174.900 -0.090 0.000 0.990 44 G CA 1.249 46.294 45.100 -0.091 0.000 0.627 44 G HN 1.775 nan 8.290 nan 0.000 0.522 45 T N -1.240 113.265 114.554 -0.082 0.000 2.880 45 T HA 0.766 5.116 4.350 0.000 0.000 0.279 45 T C 0.206 174.876 174.700 -0.050 0.000 0.990 45 T CA 0.701 62.772 62.100 -0.048 0.000 0.938 45 T CB 1.936 70.790 68.868 -0.023 0.000 1.206 45 T HN 1.329 nan 8.240 nan 0.000 0.573 46 T N -0.985 113.572 114.554 0.005 0.000 2.909 46 T HA 0.617 4.967 4.350 0.000 0.000 0.299 46 T C -1.357 173.422 174.700 0.132 0.000 1.073 46 T CA -0.794 61.338 62.100 0.054 0.000 0.999 46 T CB 1.468 70.350 68.868 0.022 0.000 1.098 46 T HN 1.103 nan 8.240 nan 0.000 0.477 47 H N 1.797 120.901 119.070 0.058 0.000 2.856 47 H HA 0.521 5.077 4.556 0.000 0.000 0.355 47 H C 0.311 175.643 175.328 0.007 0.000 1.079 47 H CA -1.152 54.863 56.048 -0.056 0.000 1.240 47 H CB 0.834 30.461 29.762 -0.225 0.000 1.701 47 H HN 0.843 nan 8.280 nan 0.000 0.527 48 L N 4.322 125.286 121.223 -0.432 0.000 3.843 48 L HA -0.294 4.046 4.340 0.000 0.000 0.411 48 L C 1.220 178.074 176.870 -0.025 0.000 1.205 48 L CA 0.944 55.630 54.840 -0.256 0.000 0.945 48 L CB -1.857 40.049 42.059 -0.255 0.000 1.929 48 L HN 1.158 nan 8.230 nan 0.000 0.934 49 G N -0.911 107.885 108.800 -0.008 0.000 2.196 49 G HA2 -0.328 3.632 3.960 0.000 0.000 0.268 49 G HA3 -0.328 3.632 3.960 0.000 0.000 0.268 49 G C 0.299 175.237 174.900 0.064 0.000 0.975 49 G CA 0.894 46.009 45.100 0.024 0.000 0.648 49 G HN 0.385 nan 8.290 nan 0.000 0.538 50 L N 1.384 122.688 121.223 0.136 0.000 2.358 50 L HA 0.561 4.901 4.340 0.000 0.000 0.268 50 L C -1.768 175.170 176.870 0.114 0.000 1.032 50 L CA -2.519 52.405 54.840 0.139 0.000 0.805 50 L CB 1.676 43.844 42.059 0.181 0.000 1.253 50 L HN -0.093 nan 8.230 nan 0.000 0.452 51 P HA 0.147 nan 4.420 nan 0.000 0.279 51 P C -1.003 176.121 177.300 -0.292 0.000 1.239 51 P CA -0.224 62.749 63.100 -0.213 0.000 0.789 51 P CB 1.606 33.100 31.700 -0.342 0.000 0.933 52 V N 4.575 124.285 119.914 -0.339 0.000 2.417 52 V HA 0.382 4.502 4.120 0.000 0.000 0.291 52 V C -0.055 175.799 176.094 -0.400 0.000 1.024 52 V CA -0.226 61.982 62.300 -0.153 0.000 0.861 52 V CB 0.341 32.204 31.823 0.066 0.000 0.985 52 V HN 0.372 nan 8.190 nan 0.000 0.436 53 F N 2.510 122.490 119.950 0.050 0.000 2.523 53 F HA 0.530 5.057 4.527 -0.000 0.000 0.329 53 F C 1.326 177.139 175.800 0.022 0.000 1.061 53 F CA -0.920 57.095 58.000 0.025 0.000 0.967 53 F CB 1.131 40.134 39.000 0.005 0.000 1.218 53 F HN 0.285 nan 8.300 nan 0.000 0.480 54 N N -0.373 118.466 118.700 0.231 0.000 2.270 54 N HA -0.046 4.694 4.740 0.000 0.000 0.181 54 N C 0.399 175.967 175.510 0.096 0.000 1.016 54 N CA 1.088 54.211 53.050 0.122 0.000 0.870 54 N CB 0.049 38.586 38.487 0.085 0.000 0.979 54 N HN 0.766 nan 8.380 nan 0.000 0.431 55 T N -3.891 110.722 114.554 0.099 0.000 2.896 55 T HA 0.400 4.750 4.350 0.000 0.000 0.297 55 T C 1.185 175.878 174.700 -0.013 0.000 1.108 55 T CA -0.805 61.315 62.100 0.034 0.000 1.004 55 T CB 1.586 70.460 68.868 0.010 0.000 1.159 55 T HN -0.249 nan 8.240 nan 0.000 0.499 56 V N 1.656 121.550 119.914 -0.034 0.000 2.427 56 V HA -0.063 4.057 4.120 0.000 0.000 0.248 56 V C 2.934 178.948 176.094 -0.134 0.000 1.051 56 V CA 1.568 63.821 62.300 -0.078 0.000 1.048 56 V CB -0.933 30.859 31.823 -0.051 0.000 0.666 56 V HN 0.849 nan 8.190 nan 0.000 0.456 57 R N 0.010 120.449 120.500 -0.101 0.000 2.081 57 R HA -0.174 4.166 4.340 0.000 0.000 0.235 57 R C 2.373 178.569 176.300 -0.173 0.000 1.131 57 R CA 1.765 57.797 56.100 -0.112 0.000 0.960 57 R CB -0.291 29.967 30.300 -0.069 0.000 0.856 57 R HN 0.609 nan 8.270 nan 0.000 0.436 58 E N 0.097 120.192 120.200 -0.174 0.000 2.085 58 E HA -0.223 4.127 4.350 0.000 0.000 0.194 58 E C 2.030 178.221 176.600 -0.680 0.000 0.994 58 E CA 1.271 57.530 56.400 -0.236 0.000 0.801 58 E CB -0.119 29.555 29.700 -0.044 0.000 0.743 58 E HN 0.389 nan 8.360 nan 0.000 0.453 59 A N 0.822 123.098 122.820 -0.906 0.000 1.877 59 A HA -0.154 4.166 4.320 0.000 0.000 0.216 59 A C 2.505 179.691 177.584 -0.663 0.000 1.186 59 A CA 1.322 52.563 52.037 -1.327 0.000 0.620 59 A CB -0.711 17.890 19.000 -0.664 0.000 0.822 59 A HN 0.128 nan 8.150 nan 0.000 0.443 60 V N -0.109 119.583 119.914 -0.370 0.000 2.407 60 V HA -0.231 3.890 4.120 0.000 0.000 0.248 60 V C 3.014 178.994 176.094 -0.190 0.000 1.055 60 V CA 1.864 64.032 62.300 -0.221 0.000 1.049 60 V CB -1.240 30.494 31.823 -0.148 0.000 0.662 60 V HN 0.627 nan 8.190 nan 0.000 0.455 61 A N 0.164 122.861 122.820 -0.206 0.000 1.855 61 A HA -0.089 4.231 4.320 0.000 0.000 0.215 61 A C 2.422 179.933 177.584 -0.121 0.000 1.191 61 A CA 2.012 53.968 52.037 -0.135 0.000 0.613 61 A CB -0.840 18.091 19.000 -0.115 0.000 0.829 61 A HN 0.560 nan 8.150 nan 0.000 0.442 62 A N -0.996 121.711 122.820 -0.189 0.000 1.969 62 A HA -0.017 4.303 4.320 0.000 0.000 0.218 62 A C 2.242 179.810 177.584 -0.027 0.000 1.169 62 A CA 2.489 54.483 52.037 -0.071 0.000 0.635 62 A CB -0.720 18.276 19.000 -0.007 0.000 0.810 62 A HN 0.873 nan 8.150 nan 0.000 0.445 63 T N -6.707 107.789 114.554 -0.096 0.000 2.958 63 T HA 0.420 4.770 4.350 0.000 0.000 0.256 63 T C 1.414 176.087 174.700 -0.046 0.000 0.983 63 T CA 1.096 63.174 62.100 -0.038 0.000 0.924 63 T CB 0.254 69.106 68.868 -0.026 0.000 1.136 63 T HN 1.713 nan 8.240 nan 0.000 0.506 64 G N 1.957 110.715 108.800 -0.071 0.000 2.168 64 G HA2 -0.088 3.873 3.960 0.000 0.000 0.263 64 G HA3 -0.088 3.873 3.960 0.000 0.000 0.263 64 G C 0.459 175.328 174.900 -0.052 0.000 0.977 64 G CA 0.116 45.184 45.100 -0.053 0.000 0.659 64 G HN 1.390 nan 8.290 nan 0.000 0.533 65 A N 0.005 122.786 122.820 -0.065 0.000 2.561 65 A HA 0.526 4.846 4.320 0.000 0.000 0.234 65 A C 1.575 179.124 177.584 -0.057 0.000 1.055 65 A CA 1.865 53.867 52.037 -0.058 0.000 0.756 65 A CB 0.186 19.141 19.000 -0.075 0.000 0.986 65 A HN 1.600 nan 8.150 nan 0.000 0.505 66 T N -1.071 113.455 114.554 -0.046 0.000 2.975 66 T HA 0.558 4.908 4.350 0.000 0.000 0.257 66 T C 0.461 175.133 174.700 -0.046 0.000 1.003 66 T CA 0.584 62.657 62.100 -0.045 0.000 0.932 66 T CB 0.068 68.914 68.868 -0.036 0.000 1.087 66 T HN 1.482 nan 8.240 nan 0.000 0.512 67 A N 0.820 123.614 122.820 -0.044 0.000 2.374 67 A HA 0.836 5.156 4.320 0.000 0.000 0.317 67 A C -0.434 177.124 177.584 -0.044 0.000 1.094 67 A CA -0.742 51.269 52.037 -0.044 0.000 0.765 67 A CB 1.959 20.936 19.000 -0.037 0.000 1.268 67 A HN 0.261 nan 8.150 nan 0.000 0.438 68 S N 0.249 115.922 115.700 -0.044 0.000 2.536 68 S HA 0.631 5.101 4.470 0.000 0.000 0.287 68 S C -1.558 173.020 174.600 -0.038 0.000 1.101 68 S CA -0.450 57.727 58.200 -0.038 0.000 0.950 68 S CB 1.543 64.719 63.200 -0.040 0.000 1.056 68 S HN 1.616 nan 8.310 nan 0.000 0.481 69 V N 6.239 126.146 119.914 -0.011 0.000 2.448 69 V HA 0.633 4.753 4.120 0.000 0.000 0.295 69 V C -0.970 175.098 176.094 -0.044 0.000 1.025 69 V CA -0.739 61.535 62.300 -0.043 0.000 0.859 69 V CB 1.301 33.144 31.823 0.033 0.000 0.988 69 V HN 0.898 nan 8.190 nan 0.000 0.431 70 I N 7.195 127.653 120.570 -0.186 0.000 2.339 70 I HA 0.385 4.555 4.170 0.000 0.000 0.290 70 I C -0.989 174.942 176.117 -0.311 0.000 0.994 70 I CA -0.261 60.959 61.300 -0.133 0.000 1.191 70 I CB 1.405 39.356 38.000 -0.083 0.000 1.343 70 I HN 0.652 nan 8.210 nan 0.000 0.458 71 Y N 5.261 125.620 120.300 0.098 0.000 2.672 71 Y HA 0.327 4.877 4.550 0.000 0.000 0.272 71 Y C -0.035 175.934 175.900 0.116 0.000 1.055 71 Y CA -0.405 57.763 58.100 0.114 0.000 1.151 71 Y CB 0.757 39.310 38.460 0.154 0.000 1.190 71 Y HN 0.208 nan 8.280 nan 0.000 0.574 72 V N 2.437 122.465 119.914 0.190 0.000 2.509 72 V HA 0.297 4.417 4.120 0.000 0.000 0.284 72 V C -2.052 174.158 176.094 0.194 0.000 1.047 72 V CA -2.357 60.062 62.300 0.198 0.000 0.952 72 V CB 1.365 33.293 31.823 0.175 0.000 0.988 72 V HN 0.116 nan 8.190 nan 0.000 0.469 73 P HA 0.051 nan 4.420 nan 0.000 0.267 73 P C 0.707 178.042 177.300 0.058 0.000 1.200 73 P CA 0.352 63.556 63.100 0.174 0.000 0.772 73 P CB 0.587 32.431 31.700 0.239 0.000 0.855 74 A N 5.720 128.529 122.820 -0.017 0.000 1.909 74 A HA -0.219 4.101 4.320 0.000 0.000 0.221 74 A C -0.342 177.133 177.584 -0.182 0.000 1.223 74 A CA 2.332 54.324 52.037 -0.076 0.000 0.658 74 A CB -2.692 16.265 19.000 -0.072 0.000 0.831 74 A HN 0.532 nan 8.150 nan 0.000 0.462 75 P HA -0.151 nan 4.420 nan 0.000 0.217 75 P C 0.591 177.498 177.300 -0.655 0.000 1.148 75 P CA 1.296 64.016 63.100 -0.633 0.000 0.834 75 P CB -0.142 30.932 31.700 -1.043 0.000 0.783 76 F N -3.819 116.137 119.950 0.011 0.000 2.678 76 F HA 0.207 4.734 4.527 -0.000 0.000 0.305 76 F C 2.056 177.860 175.800 0.007 0.000 1.090 76 F CA -0.527 57.480 58.000 0.011 0.000 1.272 76 F CB -1.381 37.630 39.000 0.019 0.000 1.060 76 F HN -0.038 nan 8.300 nan 0.000 0.576 77 C N 0.692 120.041 119.300 0.082 0.000 2.446 77 C HA -0.151 4.309 4.460 0.000 0.000 0.277 77 C C 2.994 178.002 174.990 0.030 0.000 1.275 77 C CA 1.308 60.358 59.018 0.054 0.000 1.727 77 C CB -0.710 27.035 27.740 0.008 0.000 2.010 77 C HN 0.564 nan 8.230 nan 0.000 0.486 78 K N 0.564 120.971 120.400 0.012 0.000 2.026 78 K HA -0.215 4.105 4.320 0.000 0.000 0.208 78 K C 1.662 178.276 176.600 0.022 0.000 1.048 78 K CA 2.313 58.602 56.287 0.003 0.000 0.929 78 K CB -0.451 32.044 32.500 -0.009 0.000 0.713 78 K HN 0.473 nan 8.250 nan 0.000 0.439 79 D N -0.098 120.332 120.400 0.051 0.000 2.123 79 D HA -0.137 4.503 4.640 0.000 0.000 0.196 79 D C 1.731 178.059 176.300 0.048 0.000 0.992 79 D CA 1.538 55.574 54.000 0.059 0.000 0.833 79 D CB -0.052 40.810 40.800 0.103 0.000 0.954 79 D HN 0.140 nan 8.370 nan 0.000 0.455 80 S N -0.876 114.861 115.700 0.061 0.000 2.356 80 S HA -0.094 4.376 4.470 0.000 0.000 0.223 80 S C 2.065 176.674 174.600 0.015 0.000 1.032 80 S CA 0.899 59.125 58.200 0.045 0.000 1.005 80 S CB -0.259 62.978 63.200 0.062 0.000 0.867 80 S HN 0.330 nan 8.310 nan 0.000 0.449 81 I N 1.265 121.837 120.570 0.003 0.000 2.286 81 I HA -0.159 4.011 4.170 0.000 0.000 0.248 81 I C 1.942 178.048 176.117 -0.017 0.000 1.115 81 I CA 0.980 62.270 61.300 -0.016 0.000 1.392 81 I CB -0.322 37.662 38.000 -0.027 0.000 1.065 81 I HN 0.230 nan 8.210 nan 0.000 0.418 82 L N 0.272 121.490 121.223 -0.009 0.000 2.109 82 L HA -0.179 4.161 4.340 0.000 0.000 0.207 82 L C 2.593 179.456 176.870 -0.011 0.000 1.086 82 L CA 1.240 56.073 54.840 -0.011 0.000 0.760 82 L CB -0.545 41.511 42.059 -0.006 0.000 0.910 82 L HN 0.313 nan 8.230 nan 0.000 0.437 83 E N 0.709 120.907 120.200 -0.004 0.000 2.051 83 E HA -0.247 4.104 4.350 0.000 0.000 0.192 83 E C 2.230 178.819 176.600 -0.019 0.000 0.991 83 E CA 1.307 57.702 56.400 -0.007 0.000 0.799 83 E CB 0.013 29.714 29.700 0.001 0.000 0.748 83 E HN 0.421 nan 8.360 nan 0.000 0.449 84 A N 1.265 124.073 122.820 -0.021 0.000 1.883 84 A HA -0.181 4.139 4.320 0.000 0.000 0.217 84 A C 2.218 179.780 177.584 -0.036 0.000 1.186 84 A CA 1.623 53.641 52.037 -0.032 0.000 0.624 84 A CB -0.747 18.234 19.000 -0.032 0.000 0.822 84 A HN 0.381 nan 8.150 nan 0.000 0.444 85 I N -0.467 120.083 120.570 -0.033 0.000 2.264 85 I HA -0.260 3.910 4.170 0.000 0.000 0.248 85 I C 2.245 178.343 176.117 -0.033 0.000 1.111 85 I CA 2.016 63.295 61.300 -0.035 0.000 1.382 85 I CB -0.548 37.433 38.000 -0.032 0.000 1.060 85 I HN 0.402 nan 8.210 nan 0.000 0.418 86 D N 1.060 121.443 120.400 -0.029 0.000 2.144 86 D HA -0.123 4.517 4.640 0.000 0.000 0.200 86 D C 2.071 178.351 176.300 -0.033 0.000 0.978 86 D CA 1.214 55.198 54.000 -0.027 0.000 0.833 86 D CB 0.108 40.895 40.800 -0.022 0.000 0.961 86 D HN 0.296 nan 8.370 nan 0.000 0.470 87 A N -1.142 121.655 122.820 -0.039 0.000 2.235 87 A HA 0.400 4.720 4.320 0.000 0.000 0.208 87 A C 1.883 179.435 177.584 -0.054 0.000 1.172 87 A CA 1.227 53.234 52.037 -0.050 0.000 0.786 87 A CB -0.369 18.594 19.000 -0.061 0.000 0.804 87 A HN 0.451 nan 8.150 nan 0.000 0.479 88 G N -1.211 107.561 108.800 -0.047 0.000 2.238 88 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 88 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 88 G C 0.149 175.019 174.900 -0.049 0.000 0.996 88 G CA -0.095 44.976 45.100 -0.047 0.000 0.632 88 G HN 0.294 nan 8.290 nan 0.000 0.503 89 I N 1.383 121.921 120.570 -0.053 0.000 2.826 89 I HA 0.037 4.207 4.170 0.000 0.000 0.295 89 I C 1.374 177.462 176.117 -0.049 0.000 1.213 89 I CA 0.887 62.156 61.300 -0.053 0.000 1.436 89 I CB 0.859 38.827 38.000 -0.053 0.000 1.348 89 I HN 0.083 nan 8.210 nan 0.000 0.570 90 K N 4.809 125.181 120.400 -0.048 0.000 2.354 90 K HA 0.204 4.524 4.320 0.000 0.000 0.194 90 K C -0.081 176.488 176.600 -0.053 0.000 1.045 90 K CA 0.151 56.409 56.287 -0.048 0.000 1.026 90 K CB 0.377 32.851 32.500 -0.043 0.000 0.866 90 K HN 0.400 nan 8.250 nan 0.000 0.530 91 L N 1.162 122.353 121.223 -0.054 0.000 2.406 91 L HA 0.490 4.830 4.340 0.000 0.000 0.272 91 L C -1.361 175.472 176.870 -0.062 0.000 0.980 91 L CA -0.489 54.315 54.840 -0.060 0.000 0.831 91 L CB 1.383 43.407 42.059 -0.058 0.000 1.253 91 L HN -0.087 nan 8.230 nan 0.000 0.406 92 I N 5.865 126.393 120.570 -0.070 0.000 2.465 92 I HA 0.488 4.658 4.170 0.000 0.000 0.291 92 I C -0.782 175.281 176.117 -0.089 0.000 1.014 92 I CA -0.642 60.614 61.300 -0.073 0.000 1.093 92 I CB 2.009 39.968 38.000 -0.069 0.000 1.267 92 I HN 0.395 nan 8.210 nan 0.000 0.431 93 I N 4.708 125.218 120.570 -0.101 0.000 2.411 93 I HA 0.263 4.433 4.170 0.000 0.000 0.284 93 I C -0.461 175.553 176.117 -0.172 0.000 1.012 93 I CA -0.269 60.955 61.300 -0.126 0.000 1.119 93 I CB 1.530 39.459 38.000 -0.119 0.000 1.261 93 I HN 0.497 nan 8.210 nan 0.000 0.448 94 T N 6.468 120.923 114.554 -0.164 0.000 2.753 94 T HA 0.366 4.716 4.350 0.000 0.000 0.297 94 T C 1.603 176.180 174.700 -0.205 0.000 0.981 94 T CA -0.363 61.627 62.100 -0.182 0.000 0.956 94 T CB 1.566 70.360 68.868 -0.123 0.000 0.936 94 T HN 0.284 nan 8.240 nan 0.000 0.463 95 I N 1.645 122.027 120.570 -0.313 0.000 2.406 95 I HA -0.033 4.137 4.170 0.000 0.000 0.249 95 I C 1.533 177.577 176.117 -0.122 0.000 1.122 95 I CA 0.649 61.795 61.300 -0.256 0.000 1.431 95 I CB -1.235 36.493 38.000 -0.453 0.000 1.087 95 I HN 0.497 nan 8.210 nan 0.000 0.424 96 T N 3.559 118.052 114.554 -0.101 0.000 2.830 96 T HA -0.125 4.225 4.350 0.000 0.000 0.282 96 T C 0.549 175.235 174.700 -0.023 0.000 1.024 96 T CA 0.617 62.705 62.100 -0.021 0.000 1.144 96 T CB 0.520 69.382 68.868 -0.009 0.000 1.035 96 T HN 0.202 nan 8.240 nan 0.000 0.507 97 E N 1.247 121.450 120.200 0.005 0.000 2.212 97 E HA 0.467 4.817 4.350 0.000 0.000 0.270 97 E C 0.938 177.536 176.600 -0.003 0.000 0.956 97 E CA 0.124 56.525 56.400 0.001 0.000 0.825 97 E CB 1.363 31.078 29.700 0.025 0.000 1.167 97 E HN 0.870 nan 8.360 nan 0.000 0.400 98 G N 3.482 112.275 108.800 -0.012 0.000 2.143 98 G HA2 -0.237 3.723 3.960 0.000 0.000 0.249 98 G HA3 -0.237 3.723 3.960 0.000 0.000 0.249 98 G C 0.357 175.236 174.900 -0.035 0.000 0.981 98 G CA 0.268 45.356 45.100 -0.019 0.000 0.665 98 G HN 0.481 nan 8.290 nan 0.000 0.528 99 I N 1.700 122.246 120.570 -0.040 0.000 2.556 99 I HA 0.179 4.349 4.170 0.000 0.000 0.284 99 I C -1.436 174.653 176.117 -0.048 0.000 1.114 99 I CA -1.710 59.561 61.300 -0.049 0.000 1.418 99 I CB 0.679 38.650 38.000 -0.049 0.000 1.394 99 I HN -0.096 nan 8.210 nan 0.000 0.552 100 P HA -0.005 nan 4.420 nan 0.000 0.264 100 P C 0.722 177.997 177.300 -0.042 0.000 1.183 100 P CA 0.212 63.285 63.100 -0.045 0.000 0.763 100 P CB 0.519 32.190 31.700 -0.048 0.000 0.807 101 T N 2.405 116.937 114.554 -0.038 0.000 2.699 101 T HA -0.157 4.193 4.350 0.000 0.000 0.268 101 T C 1.649 176.327 174.700 -0.037 0.000 1.036 101 T CA 1.324 63.401 62.100 -0.038 0.000 1.147 101 T CB -0.536 68.312 68.868 -0.033 0.000 0.862 101 T HN 0.343 nan 8.240 nan 0.000 0.446 102 L N 0.604 121.807 121.223 -0.033 0.000 2.201 102 L HA -0.085 4.255 4.340 0.000 0.000 0.212 102 L C 2.297 179.147 176.870 -0.032 0.000 1.105 102 L CA 0.905 55.727 54.840 -0.031 0.000 0.775 102 L CB -0.479 41.564 42.059 -0.027 0.000 0.913 102 L HN 0.161 nan 8.230 nan 0.000 0.440 103 D N -0.442 119.936 120.400 -0.036 0.000 2.103 103 D HA -0.147 4.493 4.640 0.000 0.000 0.199 103 D C 2.227 178.504 176.300 -0.039 0.000 0.978 103 D CA 1.021 54.999 54.000 -0.036 0.000 0.829 103 D CB -0.013 40.764 40.800 -0.040 0.000 0.981 103 D HN 0.078 nan 8.370 nan 0.000 0.464 104 M N 0.356 119.929 119.600 -0.044 0.000 2.213 104 M HA -0.039 4.441 4.480 0.000 0.000 0.263 104 M C 2.169 178.440 176.300 -0.048 0.000 1.062 104 M CA 0.665 55.935 55.300 -0.050 0.000 1.105 104 M CB -0.802 31.764 32.600 -0.058 0.000 1.385 104 M HN 0.081 nan 8.290 nan 0.000 0.417 105 L N -0.664 120.533 121.223 -0.043 0.000 2.046 105 L HA -0.233 4.107 4.340 0.000 0.000 0.208 105 L C 2.090 178.938 176.870 -0.037 0.000 1.077 105 L CA 1.373 56.189 54.840 -0.040 0.000 0.747 105 L CB -0.326 41.713 42.059 -0.034 0.000 0.896 105 L HN 0.248 nan 8.230 nan 0.000 0.432 106 T N -1.233 113.301 114.554 -0.034 0.000 2.770 106 T HA -0.138 4.212 4.350 0.000 0.000 0.263 106 T C 1.875 176.555 174.700 -0.033 0.000 1.039 106 T CA 1.339 63.421 62.100 -0.030 0.000 1.142 106 T CB -0.132 68.720 68.868 -0.026 0.000 0.868 106 T HN 0.118 nan 8.240 nan 0.000 0.435 107 V N 1.871 121.763 119.914 -0.036 0.000 2.392 107 V HA -0.170 3.950 4.120 0.000 0.000 0.249 107 V C 2.528 178.594 176.094 -0.046 0.000 1.059 107 V CA 1.616 63.893 62.300 -0.040 0.000 1.051 107 V CB -0.492 31.306 31.823 -0.042 0.000 0.658 107 V HN 0.317 nan 8.190 nan 0.000 0.455 108 K N 0.365 120.735 120.400 -0.051 0.000 2.097 108 K HA -0.106 4.214 4.320 0.000 0.000 0.206 108 K C 1.845 178.415 176.600 -0.051 0.000 1.049 108 K CA 1.680 57.932 56.287 -0.057 0.000 0.933 108 K CB -0.755 31.708 32.500 -0.061 0.000 0.717 108 K HN 0.279 nan 8.250 nan 0.000 0.442 109 V N 0.911 120.799 119.914 -0.043 0.000 2.358 109 V HA -0.181 3.939 4.120 0.000 0.000 0.246 109 V C 2.322 178.394 176.094 -0.037 0.000 1.047 109 V CA 1.904 64.181 62.300 -0.038 0.000 1.035 109 V CB -0.465 31.339 31.823 -0.032 0.000 0.658 109 V HN 0.329 nan 8.190 nan 0.000 0.452 110 K N 0.564 120.943 120.400 -0.036 0.000 2.002 110 K HA -0.132 4.188 4.320 0.000 0.000 0.209 110 K C 1.915 178.492 176.600 -0.038 0.000 1.048 110 K CA 1.734 58.001 56.287 -0.033 0.000 0.930 110 K CB -0.764 31.718 32.500 -0.031 0.000 0.714 110 K HN 0.377 nan 8.250 nan 0.000 0.438 111 L N 0.692 121.888 121.223 -0.044 0.000 2.013 111 L HA -0.267 4.073 4.340 0.000 0.000 0.212 111 L C 2.025 178.865 176.870 -0.050 0.000 1.073 111 L CA 1.772 56.582 54.840 -0.050 0.000 0.753 111 L CB -0.618 41.405 42.059 -0.060 0.000 0.890 111 L HN 0.245 nan 8.230 nan 0.000 0.432 112 D N -0.268 120.101 120.400 -0.051 0.000 2.084 112 D HA -0.169 4.471 4.640 0.000 0.000 0.194 112 D C 2.185 178.460 176.300 -0.041 0.000 0.990 112 D CA 1.293 55.263 54.000 -0.049 0.000 0.826 112 D CB -0.194 40.575 40.800 -0.050 0.000 0.971 112 D HN 0.438 nan 8.370 nan 0.000 0.453 113 E N 0.670 120.849 120.200 -0.036 0.000 2.204 113 E HA -0.070 4.280 4.350 0.000 0.000 0.194 113 E C 1.727 178.308 176.600 -0.031 0.000 0.989 113 E CA 0.906 57.287 56.400 -0.031 0.000 0.824 113 E CB -0.109 29.575 29.700 -0.027 0.000 0.756 113 E HN 0.197 nan 8.360 nan 0.000 0.477 114 A N 1.106 123.906 122.820 -0.033 0.000 2.238 114 A HA 0.314 4.634 4.320 0.000 0.000 0.208 114 A C 1.625 179.188 177.584 -0.036 0.000 1.177 114 A CA 0.625 52.642 52.037 -0.033 0.000 0.804 114 A CB -0.361 18.619 19.000 -0.033 0.000 0.823 114 A HN 0.291 nan 8.150 nan 0.000 0.482 115 G N -0.786 107.991 108.800 -0.039 0.000 2.295 115 G HA2 -0.136 3.824 3.960 0.000 0.000 0.287 115 G HA3 -0.136 3.824 3.960 0.000 0.000 0.287 115 G C -0.107 174.767 174.900 -0.045 0.000 1.055 115 G CA 0.386 45.462 45.100 -0.041 0.000 0.922 115 G HN 0.893 nan 8.290 nan 0.000 0.503 116 V N -0.516 119.368 119.914 -0.050 0.000 2.680 116 V HA 0.710 4.830 4.120 0.000 0.000 0.309 116 V C 0.425 176.481 176.094 -0.063 0.000 1.052 116 V CA -1.155 61.113 62.300 -0.054 0.000 0.908 116 V CB 1.991 33.784 31.823 -0.051 0.000 1.001 116 V HN 0.510 nan 8.190 nan 0.000 0.431 117 R N 3.766 124.225 120.500 -0.068 0.000 2.294 117 R HA 0.690 5.030 4.340 0.000 0.000 0.319 117 R C -0.752 175.497 176.300 -0.084 0.000 0.984 117 R CA -0.199 55.852 56.100 -0.081 0.000 0.861 117 R CB 1.095 31.344 30.300 -0.084 0.000 1.104 117 R HN 0.804 nan 8.270 nan 0.000 0.451 118 M N 6.106 125.650 119.600 -0.093 0.000 2.259 118 M HA 0.446 4.926 4.480 0.000 0.000 0.304 118 M C -1.410 174.822 176.300 -0.113 0.000 1.019 118 M CA -0.852 54.390 55.300 -0.096 0.000 0.922 118 M CB 1.248 33.794 32.600 -0.089 0.000 1.600 118 M HN 0.489 nan 8.290 nan 0.000 0.433 119 I N 4.562 125.062 120.570 -0.116 0.000 2.321 119 I HA 0.778 4.948 4.170 0.000 0.000 0.291 119 I C 0.684 176.722 176.117 -0.131 0.000 0.998 119 I CA 0.120 61.343 61.300 -0.129 0.000 1.227 119 I CB 0.236 38.163 38.000 -0.121 0.000 1.368 119 I HN 0.966 nan 8.210 nan 0.000 0.466 120 G N 8.764 117.478 108.800 -0.143 0.000 2.318 120 G HA2 -0.021 3.939 3.960 0.000 0.000 0.367 120 G HA3 -0.021 3.939 3.960 0.000 0.000 0.367 120 G C -3.233 171.587 174.900 -0.133 0.000 1.260 120 G CA -0.688 44.328 45.100 -0.140 0.000 1.055 120 G HN 0.393 nan 8.290 nan 0.000 0.484 121 P HA 0.347 nan 4.420 nan 0.000 0.341 121 P C 0.096 177.325 177.300 -0.119 0.000 1.332 121 P CA 0.289 63.321 63.100 -0.114 0.000 0.769 121 P CB 0.326 31.971 31.700 -0.091 0.000 1.726 122 N N -1.951 116.691 118.700 -0.098 0.000 2.573 122 N HA -0.154 4.586 4.740 0.000 0.000 0.275 122 N C -0.463 174.989 175.510 -0.097 0.000 1.208 122 N CA 0.601 53.599 53.050 -0.086 0.000 0.688 122 N CB -2.121 36.307 38.487 -0.097 0.000 0.882 122 N HN 0.574 nan 8.380 nan 0.000 0.548 123 C N -1.235 118.024 119.300 -0.069 0.000 4.274 123 C HA -0.192 4.268 4.460 0.000 0.000 0.297 123 C C -0.468 174.479 174.990 -0.072 0.000 1.446 123 C CA 0.175 59.163 59.018 -0.051 0.000 2.016 123 C CB -2.288 25.453 27.740 0.002 0.000 1.273 123 C HN 0.711 nan 8.230 nan 0.000 0.782 124 P HA 0.454 nan 4.420 nan 0.000 0.310 124 P C 0.353 177.614 177.300 -0.064 0.000 1.309 124 P CA 1.413 64.454 63.100 -0.098 0.000 0.753 124 P CB 0.589 32.216 31.700 -0.122 0.000 1.491 125 G N -2.792 105.976 108.800 -0.054 0.000 2.473 125 G HA2 0.464 4.424 3.960 0.000 0.000 0.298 125 G HA3 0.464 4.424 3.960 0.000 0.000 0.298 125 G C -2.013 172.865 174.900 -0.038 0.000 1.575 125 G CA -0.485 44.594 45.100 -0.035 0.000 0.846 125 G HN 0.354 nan 8.290 nan 0.000 0.585 126 V N 1.985 121.865 119.914 -0.056 0.000 2.638 126 V HA 0.781 4.901 4.120 0.000 0.000 0.306 126 V C -0.305 175.729 176.094 -0.100 0.000 1.052 126 V CA -0.769 61.495 62.300 -0.060 0.000 0.885 126 V CB 1.808 33.594 31.823 -0.063 0.000 0.999 126 V HN 0.879 nan 8.190 nan 0.000 0.424 127 I N 2.638 123.137 120.570 -0.118 0.000 2.607 127 I HA 0.499 4.669 4.170 0.000 0.000 0.290 127 I C -0.698 175.334 176.117 -0.141 0.000 1.129 127 I CA 0.060 61.229 61.300 -0.219 0.000 1.042 127 I CB 2.467 40.199 38.000 -0.446 0.000 1.242 127 I HN 0.653 nan 8.210 nan 0.000 0.421 128 T N 8.445 122.946 114.554 -0.088 0.000 2.947 128 T HA 0.372 4.722 4.350 0.000 0.000 0.337 128 T C -2.574 172.148 174.700 0.038 0.000 1.139 128 T CA -1.124 60.977 62.100 0.001 0.000 0.992 128 T CB 0.836 69.725 68.868 0.035 0.000 1.043 128 T HN 0.316 nan 8.240 nan 0.000 0.498 129 P HA 0.134 nan 4.420 nan 0.000 0.256 129 P C 1.088 178.499 177.300 0.185 0.000 1.173 129 P CA 1.179 64.364 63.100 0.141 0.000 0.768 129 P CB 0.197 31.977 31.700 0.133 0.000 0.758 130 G N 3.452 112.412 108.800 0.267 0.000 2.611 130 G HA2 -0.251 3.709 3.960 0.000 0.000 0.208 130 G HA3 -0.251 3.709 3.960 0.000 0.000 0.208 130 G C 1.050 176.021 174.900 0.118 0.000 1.201 130 G CA 0.109 45.280 45.100 0.118 0.000 0.739 130 G HN 0.493 nan 8.290 nan 0.000 0.528 131 E N -0.789 119.510 120.200 0.164 0.000 2.045 131 E HA 0.349 4.700 4.350 0.000 0.000 0.190 131 E C 0.572 177.291 176.600 0.198 0.000 0.968 131 E CA 1.009 57.492 56.400 0.138 0.000 0.813 131 E CB 0.585 30.338 29.700 0.089 0.000 0.780 131 E HN 0.427 nan 8.360 nan 0.000 0.455 132 C N 0.905 120.317 119.300 0.187 0.000 2.686 132 C HA 0.417 4.877 4.460 0.000 0.000 0.318 132 C C -1.600 173.345 174.990 -0.075 0.000 1.160 132 C CA -0.798 58.287 59.018 0.111 0.000 1.396 132 C CB 1.223 28.991 27.740 0.047 0.000 1.924 132 C HN 0.168 nan 8.230 nan 0.000 0.471 133 K N 5.752 126.048 120.400 -0.173 0.000 2.545 133 K HA 0.657 4.977 4.320 0.000 0.000 0.252 133 K C -1.762 174.746 176.600 -0.153 0.000 0.948 133 K CA -0.345 55.721 56.287 -0.369 0.000 0.827 133 K CB 0.937 32.887 32.500 -0.917 0.000 1.128 133 K HN 0.784 nan 8.250 nan 0.000 0.429 134 I N 3.778 124.284 120.570 -0.107 0.000 2.448 134 I HA 0.507 4.677 4.170 0.000 0.000 0.281 134 I C 0.074 176.171 176.117 -0.032 0.000 1.027 134 I CA -0.396 60.886 61.300 -0.029 0.000 1.111 134 I CB 1.796 39.782 38.000 -0.023 0.000 1.236 134 I HN 0.915 nan 8.210 nan 0.000 0.452 135 G N 5.188 113.996 108.800 0.014 0.000 2.343 135 G HA2 0.180 4.140 3.960 0.000 0.000 0.289 135 G HA3 0.180 4.140 3.960 0.000 0.000 0.289 135 G C -0.198 174.691 174.900 -0.017 0.000 1.295 135 G CA -0.565 44.533 45.100 -0.002 0.000 0.869 135 G HN 0.581 nan 8.290 nan 0.000 0.522 136 I N -1.404 119.114 120.570 -0.088 0.000 4.018 136 I HA 0.291 4.461 4.170 0.000 0.000 0.337 136 I C 0.963 177.134 176.117 0.090 0.000 1.327 136 I CA -0.186 60.992 61.300 -0.203 0.000 1.100 136 I CB 0.303 38.014 38.000 -0.482 0.000 1.025 136 I HN 0.548 nan 8.210 nan 0.000 0.396 137 Q N 4.184 124.035 119.800 0.085 0.000 2.584 137 Q HA 0.225 4.565 4.340 0.000 0.000 0.218 137 Q C -2.248 173.696 176.000 -0.093 0.000 1.079 137 Q CA -1.124 54.700 55.803 0.035 0.000 1.008 137 Q CB -0.461 28.359 28.738 0.137 0.000 1.267 137 Q HN 0.166 nan 8.270 nan 0.000 0.586 138 P HA 0.171 nan 4.420 nan 0.000 0.213 138 P C 0.426 177.369 177.300 -0.595 0.000 1.861 138 P CA -0.216 62.623 63.100 -0.436 0.000 1.076 138 P CB -0.159 31.238 31.700 -0.504 0.000 1.867 139 G N 1.842 110.566 108.800 -0.127 0.000 2.663 139 G HA2 -0.242 3.718 3.960 0.000 0.000 0.212 139 G HA3 -0.242 3.718 3.960 0.000 0.000 0.212 139 G C 0.724 175.773 174.900 0.248 0.000 1.142 139 G CA 0.474 45.743 45.100 0.282 0.000 0.762 139 G HN 0.616 nan 8.290 nan 0.000 0.551 140 H N -1.768 117.405 119.070 0.172 0.000 2.487 140 H HA 0.436 4.992 4.556 0.000 0.000 0.290 140 H C 1.244 176.578 175.328 0.009 0.000 1.081 140 H CA -0.495 55.610 56.048 0.096 0.000 1.116 140 H CB -0.368 29.433 29.762 0.066 0.000 1.560 140 H HN 0.427 nan 8.280 nan 0.000 0.548 141 I N -4.035 116.455 120.570 -0.133 0.000 4.439 141 I HA 0.371 4.541 4.170 0.000 0.000 0.331 141 I C -0.330 175.669 176.117 -0.196 0.000 1.345 141 I CA -0.610 60.605 61.300 -0.142 0.000 1.193 141 I CB 0.106 37.940 38.000 -0.277 0.000 1.221 141 I HN -0.009 nan 8.210 nan 0.000 0.429 142 H N 2.684 121.774 119.070 0.034 0.000 2.481 142 H HA 0.606 5.162 4.556 0.000 0.000 0.339 142 H C -0.519 174.866 175.328 0.094 0.000 1.131 142 H CA -0.347 55.740 56.048 0.066 0.000 1.301 142 H CB 1.366 31.168 29.762 0.067 0.000 1.476 142 H HN 0.062 nan 8.280 nan 0.000 0.529 143 K N 3.079 123.616 120.400 0.229 0.000 2.601 143 K HA 0.305 4.625 4.320 0.000 0.000 0.249 143 K C -3.095 173.593 176.600 0.147 0.000 0.966 143 K CA -2.117 54.267 56.287 0.161 0.000 0.827 143 K CB 1.426 34.000 32.500 0.125 0.000 1.178 143 K HN 0.278 nan 8.250 nan 0.000 0.437 144 P HA -0.003 nan 4.420 nan 0.000 0.259 144 P C -0.387 176.971 177.300 0.097 0.000 1.163 144 P CA 0.513 63.676 63.100 0.104 0.000 0.760 144 P CB 0.871 32.622 31.700 0.085 0.000 0.762 145 G N 2.767 111.622 108.800 0.092 0.000 2.588 145 G HA2 0.341 4.301 3.960 0.000 0.000 0.281 145 G HA3 0.341 4.301 3.960 0.000 0.000 0.281 145 G C -0.497 174.443 174.900 0.067 0.000 1.223 145 G CA -0.644 44.510 45.100 0.091 0.000 0.871 145 G HN 0.405 nan 8.290 nan 0.000 0.492 146 K N -0.809 119.630 120.400 0.064 0.000 2.374 146 K HA 0.506 4.826 4.320 0.000 0.000 0.202 146 K C -0.200 176.359 176.600 -0.068 0.000 1.040 146 K CA -0.049 56.246 56.287 0.014 0.000 1.085 146 K CB 1.114 33.636 32.500 0.036 0.000 0.873 146 K HN 0.182 nan 8.250 nan 0.000 0.539 147 V N 1.700 121.567 119.914 -0.079 0.000 2.427 147 V HA 0.477 4.597 4.120 0.000 0.000 0.286 147 V C 0.402 176.333 176.094 -0.271 0.000 1.034 147 V CA -0.857 61.332 62.300 -0.184 0.000 0.893 147 V CB 1.450 33.175 31.823 -0.164 0.000 0.982 147 V HN 0.330 nan 8.190 nan 0.000 0.452 148 G N 4.543 113.020 108.800 -0.539 0.000 2.343 148 G HA2 0.712 4.672 3.960 0.000 0.000 0.319 148 G HA3 0.712 4.672 3.960 0.000 0.000 0.319 148 G C -0.821 173.668 174.900 -0.685 0.000 1.126 148 G CA -0.449 43.969 45.100 -1.136 0.000 0.889 148 G HN 0.633 nan 8.290 nan 0.000 0.457 149 I N 2.149 122.585 120.570 -0.224 0.000 2.418 149 I HA 0.346 4.516 4.170 0.000 0.000 0.287 149 I C -0.372 175.925 176.117 0.301 0.000 1.008 149 I CA -1.154 60.187 61.300 0.067 0.000 1.104 149 I CB 2.273 40.323 38.000 0.084 0.000 1.264 149 I HN 0.293 nan 8.210 nan 0.000 0.438 150 V N 2.346 122.452 119.914 0.320 0.000 2.448 150 V HA 0.786 4.906 4.120 0.000 0.000 0.295 150 V C -0.244 176.036 176.094 0.310 0.000 1.025 150 V CA -0.427 62.068 62.300 0.325 0.000 0.859 150 V CB 1.329 33.401 31.823 0.415 0.000 0.988 150 V HN 0.763 nan 8.190 nan 0.000 0.431 151 S N 3.351 119.172 115.700 0.202 0.000 2.540 151 S HA 0.549 5.019 4.470 0.000 0.000 0.275 151 S C 0.367 174.994 174.600 0.045 0.000 1.123 151 S CA -0.833 57.478 58.200 0.184 0.000 0.907 151 S CB 2.273 65.545 63.200 0.121 0.000 1.081 151 S HN 0.797 nan 8.310 nan 0.000 0.476 152 R N 1.365 121.900 120.500 0.059 0.000 2.313 152 R HA 0.192 4.532 4.340 0.000 0.000 0.199 152 R C 0.315 176.554 176.300 -0.102 0.000 0.958 152 R CA 0.215 56.258 56.100 -0.096 0.000 1.047 152 R CB 0.269 30.540 30.300 -0.048 0.000 0.955 152 R HN 0.428 nan 8.270 nan 0.000 0.481 153 S N -1.322 114.387 115.700 0.015 0.000 2.513 153 S HA 0.472 4.942 4.470 0.000 0.000 0.299 153 S C 0.831 175.400 174.600 -0.052 0.000 1.087 153 S CA -0.778 57.465 58.200 0.071 0.000 1.012 153 S CB 1.819 65.099 63.200 0.132 0.000 1.044 153 S HN 0.205 nan 8.310 nan 0.000 0.485 154 G N 1.975 110.714 108.800 -0.102 0.000 2.499 154 G HA2 -0.091 3.869 3.960 0.000 0.000 0.213 154 G HA3 -0.091 3.869 3.960 0.000 0.000 0.213 154 G C 1.485 175.906 174.900 -0.797 0.000 1.230 154 G CA 1.241 46.153 45.100 -0.314 0.000 0.813 154 G HN 0.889 nan 8.290 nan 0.000 0.542 155 T N 0.359 114.535 114.554 -0.630 0.000 2.720 155 T HA -0.056 4.294 4.350 0.000 0.000 0.268 155 T C 2.431 176.958 174.700 -0.288 0.000 1.037 155 T CA 1.185 62.938 62.100 -0.577 0.000 1.144 155 T CB -0.447 68.340 68.868 -0.134 0.000 0.864 155 T HN 0.095 nan 8.240 nan 0.000 0.444 156 L N 0.829 121.976 121.223 -0.127 0.000 2.127 156 L HA -0.128 4.212 4.340 0.000 0.000 0.211 156 L C 3.065 179.941 176.870 0.010 0.000 1.089 156 L CA 1.601 56.445 54.840 0.007 0.000 0.757 156 L CB -1.009 41.109 42.059 0.098 0.000 0.899 156 L HN 0.397 nan 8.230 nan 0.000 0.434 157 T N -1.261 113.251 114.554 -0.070 0.000 2.708 157 T HA -0.198 4.152 4.350 0.000 0.000 0.266 157 T C 1.704 176.508 174.700 0.173 0.000 1.037 157 T CA 1.250 63.375 62.100 0.042 0.000 1.146 157 T CB -0.269 68.617 68.868 0.031 0.000 0.865 157 T HN 0.195 nan 8.240 nan 0.000 0.435 158 Y N 2.152 122.492 120.300 0.065 0.000 2.139 158 Y HA -0.137 4.413 4.550 0.000 0.000 0.282 158 Y C 2.546 178.451 175.900 0.010 0.000 1.179 158 Y CA 0.242 58.355 58.100 0.022 0.000 1.161 158 Y CB -1.089 37.383 38.460 0.021 0.000 0.970 158 Y HN 0.250 nan 8.280 nan 0.000 0.511 159 E N -0.047 120.264 120.200 0.186 0.000 2.023 159 E HA -0.225 4.125 4.350 0.000 0.000 0.196 159 E C 2.514 179.159 176.600 0.074 0.000 1.003 159 E CA 1.378 57.838 56.400 0.100 0.000 0.809 159 E CB -0.697 29.034 29.700 0.052 0.000 0.755 159 E HN 0.402 nan 8.360 nan 0.000 0.449 160 A N 1.108 123.972 122.820 0.072 0.000 1.940 160 A HA -0.154 4.166 4.320 0.000 0.000 0.219 160 A C 2.646 180.272 177.584 0.071 0.000 1.176 160 A CA 1.537 53.606 52.037 0.053 0.000 0.631 160 A CB -0.709 18.328 19.000 0.063 0.000 0.814 160 A HN 0.133 nan 8.150 nan 0.000 0.446 161 V N 0.151 120.130 119.914 0.107 0.000 2.237 161 V HA -0.292 3.829 4.120 0.000 0.000 0.245 161 V C 2.560 178.688 176.094 0.057 0.000 1.046 161 V CA 2.460 64.819 62.300 0.097 0.000 1.007 161 V CB -0.612 31.252 31.823 0.068 0.000 0.638 161 V HN 0.721 nan 8.190 nan 0.000 0.445 162 K N -0.375 120.046 120.400 0.036 0.000 2.044 162 K HA -0.298 4.022 4.320 0.000 0.000 0.210 162 K C 2.228 178.884 176.600 0.093 0.000 1.049 162 K CA 2.196 58.511 56.287 0.047 0.000 0.927 162 K CB -0.209 32.321 32.500 0.050 0.000 0.713 162 K HN 0.522 nan 8.250 nan 0.000 0.443 163 Q N -0.508 119.342 119.800 0.083 0.000 2.181 163 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 163 Q C 1.993 178.068 176.000 0.124 0.000 0.980 163 Q CA 2.190 58.047 55.803 0.090 0.000 0.862 163 Q CB -0.035 28.694 28.738 -0.016 0.000 0.905 163 Q HN 0.597 nan 8.270 nan 0.000 0.429 164 T N -3.596 111.035 114.554 0.128 0.000 3.014 164 T HA 0.003 4.353 4.350 0.000 0.000 0.263 164 T C 1.902 176.759 174.700 0.261 0.000 1.078 164 T CA 1.172 63.416 62.100 0.240 0.000 1.135 164 T CB -0.199 68.757 68.868 0.147 0.000 0.895 164 T HN 0.028 nan 8.240 nan 0.000 0.480 165 T N 1.932 116.591 114.554 0.174 0.000 2.857 165 T HA -0.038 4.312 4.350 0.000 0.000 0.266 165 T C 1.606 176.383 174.700 0.128 0.000 1.048 165 T CA 1.253 63.436 62.100 0.139 0.000 1.139 165 T CB -0.457 68.468 68.868 0.095 0.000 0.874 165 T HN 0.365 nan 8.240 nan 0.000 0.455 166 D N 0.396 120.891 120.400 0.158 0.000 2.097 166 D HA -0.031 4.609 4.640 0.000 0.000 0.197 166 D C 1.176 177.555 176.300 0.131 0.000 0.984 166 D CA 0.951 55.035 54.000 0.140 0.000 0.826 166 D CB -0.315 40.588 40.800 0.171 0.000 0.973 166 D HN 0.381 nan 8.370 nan 0.000 0.460 167 Y N 0.430 120.686 120.300 -0.074 0.000 2.584 167 Y HA 0.181 4.731 4.550 0.000 0.000 0.317 167 Y C 2.009 177.652 175.900 -0.429 0.000 1.208 167 Y CA 0.413 58.328 58.100 -0.308 0.000 1.299 167 Y CB -0.331 37.842 38.460 -0.478 0.000 1.047 167 Y HN 0.071 nan 8.280 nan 0.000 0.506 168 G N -0.751 108.031 108.800 -0.030 0.000 2.322 168 G HA2 -0.437 3.523 3.960 0.000 0.000 0.264 168 G HA3 -0.437 3.523 3.960 0.000 0.000 0.264 168 G C 1.205 176.144 174.900 0.065 0.000 0.992 168 G CA 0.699 45.786 45.100 -0.022 0.000 0.624 168 G HN 0.355 nan 8.290 nan 0.000 0.543 169 F N 1.498 121.514 119.950 0.109 0.000 2.101 169 F HA 0.131 4.658 4.527 0.000 0.000 0.298 169 F C 2.359 178.189 175.800 0.049 0.000 1.076 169 F CA 2.379 60.422 58.000 0.072 0.000 1.248 169 F CB -1.032 38.001 39.000 0.055 0.000 0.999 169 F HN 1.506 nan 8.300 nan 0.000 0.488 170 G N -0.432 108.525 108.800 0.263 0.000 2.814 170 G HA2 -0.113 3.847 3.960 0.000 0.000 0.677 170 G HA3 -0.113 3.847 3.960 0.000 0.000 0.677 170 G C -0.957 174.020 174.900 0.128 0.000 1.429 170 G CA -0.683 44.518 45.100 0.169 0.000 0.868 170 G HN 0.378 nan 8.290 nan 0.000 0.553 171 Q N -0.146 119.722 119.800 0.114 0.000 2.330 171 Q HA 0.646 4.986 4.340 0.000 0.000 0.269 171 Q C 1.127 177.164 176.000 0.062 0.000 1.022 171 Q CA -0.132 55.718 55.803 0.078 0.000 0.796 171 Q CB 1.937 30.751 28.738 0.127 0.000 1.271 171 Q HN 0.886 nan 8.270 nan 0.000 0.450 172 S N 0.861 116.573 115.700 0.021 0.000 2.343 172 S HA 0.043 4.513 4.470 0.000 0.000 0.212 172 S C 0.487 175.149 174.600 0.103 0.000 1.033 172 S CA 0.737 58.972 58.200 0.057 0.000 1.004 172 S CB -0.001 63.224 63.200 0.042 0.000 0.977 172 S HN 0.575 nan 8.310 nan 0.000 0.427 173 T N 0.364 115.014 114.554 0.160 0.000 2.923 173 T HA 0.562 4.912 4.350 0.000 0.000 0.311 173 T C -1.340 173.505 174.700 0.242 0.000 1.183 173 T CA -0.687 61.528 62.100 0.192 0.000 1.020 173 T CB 1.643 70.655 68.868 0.240 0.000 1.165 173 T HN 0.442 nan 8.240 nan 0.000 0.482 174 C N 2.699 122.084 119.300 0.142 0.000 2.319 174 C HA 0.746 5.206 4.460 0.000 0.000 0.323 174 C C 0.010 175.074 174.990 0.123 0.000 1.277 174 C CA -0.750 58.364 59.018 0.159 0.000 1.517 174 C CB 0.115 27.926 27.740 0.118 0.000 2.206 174 C HN 0.721 nan 8.230 nan 0.000 0.486 175 V N 2.927 122.936 119.914 0.158 0.000 2.409 175 V HA 0.704 4.824 4.120 0.000 0.000 0.291 175 V C 0.630 176.744 176.094 0.033 0.000 1.020 175 V CA -0.129 62.204 62.300 0.055 0.000 0.848 175 V CB 1.620 33.437 31.823 -0.010 0.000 0.990 175 V HN 1.050 nan 8.190 nan 0.000 0.430 176 G N 4.025 112.818 108.800 -0.011 0.000 2.428 176 G HA2 0.491 4.451 3.960 0.000 0.000 0.320 176 G HA3 0.491 4.451 3.960 0.000 0.000 0.320 176 G C 0.637 175.474 174.900 -0.106 0.000 1.098 176 G CA -0.480 44.595 45.100 -0.042 0.000 0.984 176 G HN 0.959 nan 8.290 nan 0.000 0.444 177 I N 1.213 121.687 120.570 -0.160 0.000 3.444 177 I HA 0.387 4.557 4.170 0.000 0.000 0.287 177 I C 0.965 176.943 176.117 -0.231 0.000 1.302 177 I CA 0.307 61.472 61.300 -0.225 0.000 1.368 177 I CB -0.634 37.156 38.000 -0.349 0.000 1.048 177 I HN 0.654 nan 8.210 nan 0.000 0.487 178 G N 0.810 109.480 108.800 -0.216 0.000 2.730 178 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 178 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 178 G C 0.254 174.952 174.900 -0.338 0.000 1.343 178 G CA -0.476 44.481 45.100 -0.239 0.000 0.826 178 G HN 0.495 nan 8.290 nan 0.000 0.582 179 G N -0.439 108.113 108.800 -0.413 0.000 3.126 179 G HA2 0.422 4.382 3.960 0.000 0.000 0.224 179 G HA3 0.422 4.382 3.960 0.000 0.000 0.224 179 G C 0.169 174.915 174.900 -0.256 0.000 1.142 179 G CA 0.792 45.546 45.100 -0.578 0.000 0.759 179 G HN 0.707 nan 8.290 nan 0.000 0.550 180 D N 0.745 121.037 120.400 -0.180 0.000 2.344 180 D HA 0.194 4.834 4.640 0.000 0.000 0.244 180 D C -0.902 175.335 176.300 -0.103 0.000 1.134 180 D CA -1.766 52.167 54.000 -0.110 0.000 0.930 180 D CB 1.837 42.580 40.800 -0.096 0.000 1.175 180 D HN -0.012 nan 8.370 nan 0.000 0.437 181 P HA -0.011 nan 4.420 nan 0.000 0.219 181 P C 0.303 177.558 177.300 -0.075 0.000 1.150 181 P CA 0.878 63.940 63.100 -0.063 0.000 0.814 181 P CB 0.661 32.336 31.700 -0.042 0.000 0.787 182 I N 2.547 123.070 120.570 -0.078 0.000 2.428 182 I HA 0.298 4.468 4.170 0.000 0.000 0.279 182 I C -2.352 173.704 176.117 -0.101 0.000 1.040 182 I CA -2.522 58.728 61.300 -0.083 0.000 1.171 182 I CB 1.960 39.920 38.000 -0.066 0.000 1.312 182 I HN -0.109 nan 8.210 nan 0.000 0.470 183 P HA 0.216 nan 4.420 nan 0.000 0.281 183 P C 0.802 178.023 177.300 -0.132 0.000 1.264 183 P CA -0.353 62.660 63.100 -0.144 0.000 0.824 183 P CB 1.666 33.251 31.700 -0.193 0.000 1.092 184 G N 0.740 109.463 108.800 -0.129 0.000 2.432 184 G HA2 -0.054 3.906 3.960 0.000 0.000 0.219 184 G HA3 -0.054 3.906 3.960 0.000 0.000 0.219 184 G C 0.233 175.055 174.900 -0.131 0.000 1.135 184 G CA 0.501 45.531 45.100 -0.117 0.000 0.767 184 G HN 0.573 nan 8.290 nan 0.000 0.550 185 S N -1.188 114.416 115.700 -0.159 0.000 2.549 185 S HA 0.528 4.998 4.470 0.000 0.000 0.280 185 S C -0.706 173.757 174.600 -0.228 0.000 1.109 185 S CA -0.760 57.334 58.200 -0.177 0.000 0.905 185 S CB 2.459 65.554 63.200 -0.174 0.000 1.081 185 S HN 0.399 nan 8.310 nan 0.000 0.477 186 N N -0.749 117.810 118.700 -0.235 0.000 3.002 186 N HA 0.553 5.293 4.740 0.000 0.000 0.331 186 N C 0.192 175.530 175.510 -0.286 0.000 1.384 186 N CA -0.907 51.952 53.050 -0.318 0.000 0.780 186 N CB 0.473 38.821 38.487 -0.233 0.000 1.492 186 N HN 0.381 nan 8.380 nan 0.000 0.608 187 F N 0.844 120.731 119.950 -0.104 0.000 2.043 187 F HA -0.176 4.351 4.527 0.000 0.000 0.297 187 F C 2.103 177.821 175.800 -0.137 0.000 1.118 187 F CA 1.257 59.205 58.000 -0.087 0.000 1.202 187 F CB -0.596 38.373 39.000 -0.053 0.000 0.965 187 F HN 0.420 nan 8.300 nan 0.000 0.482 188 I N -0.140 120.419 120.570 -0.019 0.000 2.248 188 I HA -0.333 3.837 4.170 0.000 0.000 0.248 188 I C 2.094 177.985 176.117 -0.377 0.000 1.107 188 I CA 1.532 62.630 61.300 -0.337 0.000 1.373 188 I CB -0.582 37.147 38.000 -0.452 0.000 1.055 188 I HN 0.188 nan 8.210 nan 0.000 0.418 189 D N 0.891 121.141 120.400 -0.250 0.000 2.097 189 D HA -0.156 4.484 4.640 0.000 0.000 0.195 189 D C 2.179 178.355 176.300 -0.206 0.000 0.989 189 D CA 1.387 55.253 54.000 -0.223 0.000 0.827 189 D CB 0.003 40.689 40.800 -0.189 0.000 0.966 189 D HN 0.302 nan 8.370 nan 0.000 0.456 190 I N 0.705 121.159 120.570 -0.192 0.000 2.584 190 I HA -0.084 4.086 4.170 0.000 0.000 0.255 190 I C 2.570 178.554 176.117 -0.222 0.000 1.145 190 I CA 0.399 61.538 61.300 -0.269 0.000 1.462 190 I CB -0.824 37.033 38.000 -0.239 0.000 1.102 190 I HN 0.009 nan 8.210 nan 0.000 0.433 191 L N 0.623 121.839 121.223 -0.011 0.000 2.046 191 L HA -0.206 4.134 4.340 0.000 0.000 0.208 191 L C 2.607 179.585 176.870 0.180 0.000 1.077 191 L CA 1.453 56.400 54.840 0.178 0.000 0.747 191 L CB -0.489 41.713 42.059 0.239 0.000 0.896 191 L HN 0.287 nan 8.230 nan 0.000 0.432 192 E N 0.124 120.367 120.200 0.072 0.000 2.153 192 E HA -0.240 4.110 4.350 0.000 0.000 0.194 192 E C 2.301 178.935 176.600 0.057 0.000 0.988 192 E CA 1.166 57.647 56.400 0.133 0.000 0.811 192 E CB 0.034 29.752 29.700 0.029 0.000 0.746 192 E HN 0.474 nan 8.360 nan 0.000 0.466 193 M N -0.458 119.100 119.600 -0.070 0.000 2.175 193 M HA -0.116 4.364 4.480 0.000 0.000 0.264 193 M C 1.896 178.181 176.300 -0.024 0.000 1.063 193 M CA 1.127 56.355 55.300 -0.119 0.000 1.119 193 M CB -0.269 32.158 32.600 -0.288 0.000 1.377 193 M HN 0.091 nan 8.290 nan 0.000 0.415 194 F N 0.960 120.937 119.950 0.046 0.000 2.163 194 F HA -0.131 4.396 4.527 0.000 0.000 0.297 194 F C 2.533 178.364 175.800 0.051 0.000 1.094 194 F CA 1.438 59.465 58.000 0.045 0.000 1.290 194 F CB -1.010 38.018 39.000 0.048 0.000 1.017 194 F HN 0.148 nan 8.300 nan 0.000 0.483 195 E N 0.966 121.325 120.200 0.265 0.000 2.160 195 E HA -0.244 4.106 4.350 0.000 0.000 0.195 195 E C 1.916 178.594 176.600 0.131 0.000 0.991 195 E CA 1.424 57.929 56.400 0.176 0.000 0.810 195 E CB -0.287 29.517 29.700 0.174 0.000 0.742 195 E HN 0.333 nan 8.360 nan 0.000 0.466 196 K N -0.011 120.463 120.400 0.124 0.000 2.374 196 K HA -0.014 4.306 4.320 0.000 0.000 0.196 196 K C -0.398 176.254 176.600 0.086 0.000 1.023 196 K CA 0.215 56.554 56.287 0.087 0.000 1.103 196 K CB 0.204 32.745 32.500 0.067 0.000 0.848 196 K HN -0.037 nan 8.250 nan 0.000 0.528 197 D N 1.765 122.239 120.400 0.123 0.000 2.380 197 D HA 0.097 4.737 4.640 0.000 0.000 0.230 197 D C -1.517 174.840 176.300 0.096 0.000 1.154 197 D CA -2.606 51.466 54.000 0.120 0.000 0.859 197 D CB 1.626 42.541 40.800 0.192 0.000 1.045 197 D HN -0.016 nan 8.370 nan 0.000 0.495 198 P HA -0.283 nan 4.420 nan 0.000 0.216 198 P C 1.249 178.579 177.300 0.051 0.000 1.157 198 P CA 1.365 64.496 63.100 0.052 0.000 0.880 198 P CB 0.202 31.928 31.700 0.043 0.000 0.791 199 Q N -0.054 119.781 119.800 0.059 0.000 2.291 199 Q HA -0.066 4.274 4.340 0.000 0.000 0.206 199 Q C -0.036 175.987 176.000 0.039 0.000 0.976 199 Q CA 0.949 56.783 55.803 0.052 0.000 0.875 199 Q CB -0.497 28.279 28.738 0.062 0.000 0.927 199 Q HN 0.111 nan 8.270 nan 0.000 0.450 200 T N 1.254 115.836 114.554 0.046 0.000 2.728 200 T HA 0.145 4.495 4.350 0.000 0.000 0.296 200 T C -0.180 174.503 174.700 -0.029 0.000 0.940 200 T CA -0.364 61.726 62.100 -0.016 0.000 1.013 200 T CB 1.349 70.214 68.868 -0.004 0.000 0.912 200 T HN 0.290 nan 8.240 nan 0.000 0.484 201 E N 1.583 121.746 120.200 -0.060 0.000 2.389 201 E HA 0.349 4.699 4.350 0.000 0.000 0.199 201 E C 0.604 177.149 176.600 -0.092 0.000 0.978 201 E CA -0.138 56.231 56.400 -0.053 0.000 0.912 201 E CB 0.600 30.280 29.700 -0.032 0.000 0.907 201 E HN 0.647 nan 8.360 nan 0.000 0.494 202 A N 1.070 123.798 122.820 -0.154 0.000 2.515 202 A HA 0.648 4.968 4.320 0.000 0.000 0.298 202 A C -1.204 176.236 177.584 -0.240 0.000 1.059 202 A CA -0.641 51.286 52.037 -0.185 0.000 0.698 202 A CB 1.149 19.998 19.000 -0.250 0.000 1.289 202 A HN 0.059 nan 8.150 nan 0.000 0.404 203 I N 1.521 121.977 120.570 -0.189 0.000 2.433 203 I HA 0.459 4.629 4.170 0.000 0.000 0.292 203 I C -0.819 175.219 176.117 -0.132 0.000 1.001 203 I CA -1.021 60.154 61.300 -0.208 0.000 1.119 203 I CB 2.063 40.015 38.000 -0.080 0.000 1.289 203 I HN 0.293 nan 8.210 nan 0.000 0.438 204 V N 6.791 126.631 119.914 -0.125 0.000 2.347 204 V HA 0.363 4.483 4.120 0.000 0.000 0.280 204 V C -0.017 176.087 176.094 0.016 0.000 1.021 204 V CA -0.452 61.817 62.300 -0.052 0.000 0.847 204 V CB 1.511 33.306 31.823 -0.046 0.000 0.990 204 V HN 0.700 nan 8.190 nan 0.000 0.444 205 M N 6.511 126.114 119.600 0.005 0.000 2.088 205 M HA 0.573 5.053 4.480 0.000 0.000 0.346 205 M C -1.214 175.062 176.300 -0.040 0.000 1.111 205 M CA -0.357 54.930 55.300 -0.021 0.000 1.017 205 M CB 0.776 33.282 32.600 -0.157 0.000 1.568 205 M HN 0.533 nan 8.290 nan 0.000 0.445 206 I N 5.116 125.724 120.570 0.063 0.000 2.359 206 I HA 0.419 4.589 4.170 0.000 0.000 0.284 206 I C 0.534 176.703 176.117 0.087 0.000 1.018 206 I CA -0.481 60.858 61.300 0.066 0.000 1.173 206 I CB 1.302 39.390 38.000 0.147 0.000 1.326 206 I HN 0.777 nan 8.210 nan 0.000 0.462 207 G N 5.067 113.789 108.800 -0.130 0.000 2.671 207 G HA2 0.809 4.769 3.960 0.000 0.000 0.275 207 G HA3 0.809 4.769 3.960 0.000 0.000 0.275 207 G C -0.767 174.056 174.900 -0.128 0.000 1.368 207 G CA -0.173 44.891 45.100 -0.060 0.000 1.044 207 G HN 0.664 nan 8.290 nan 0.000 0.543 208 E N -2.298 117.843 120.200 -0.098 0.000 2.388 208 E HA 0.259 4.609 4.350 0.000 0.000 0.269 208 E C -0.448 176.108 176.600 -0.073 0.000 1.172 208 E CA -0.972 55.363 56.400 -0.109 0.000 0.887 208 E CB 0.532 30.229 29.700 -0.005 0.000 1.544 208 E HN 0.726 nan 8.360 nan 0.000 0.451 209 I N -0.815 119.722 120.570 -0.055 0.000 2.993 209 I HA 0.550 4.720 4.170 0.000 0.000 0.286 209 I C 0.712 176.825 176.117 -0.007 0.000 1.215 209 I CA 0.691 61.970 61.300 -0.035 0.000 1.393 209 I CB -0.128 37.857 38.000 -0.025 0.000 1.371 209 I HN 0.905 nan 8.210 nan 0.000 0.602 210 G N 2.029 110.824 108.800 -0.009 0.000 2.785 210 G HA2 0.430 4.390 3.960 0.000 0.000 0.686 210 G HA3 0.430 4.390 3.960 0.000 0.000 0.686 210 G C 0.016 174.917 174.900 0.002 0.000 1.155 210 G CA -0.289 44.811 45.100 -0.001 0.000 0.760 210 G HN 2.503 nan 8.290 nan 0.000 0.624 211 G N 0.074 108.874 108.800 -0.001 0.000 2.750 211 G HA2 0.367 4.327 3.960 0.000 0.000 0.228 211 G HA3 0.367 4.327 3.960 0.000 0.000 0.228 211 G C 0.753 175.658 174.900 0.008 0.000 1.367 211 G CA 0.881 45.982 45.100 0.002 0.000 0.871 211 G HN 2.617 nan 8.290 nan 0.000 0.560 212 S N -2.064 113.645 115.700 0.015 0.000 3.073 212 S HA 0.645 5.115 4.470 0.000 0.000 0.252 212 S C 1.505 176.128 174.600 0.039 0.000 0.953 212 S CA 0.892 59.102 58.200 0.017 0.000 1.105 212 S CB 0.763 63.969 63.200 0.009 0.000 1.070 212 S HN 2.173 nan 8.310 nan 0.000 0.574 213 A N 2.000 124.865 122.820 0.074 0.000 1.930 213 A HA 0.031 4.351 4.320 0.000 0.000 0.217 213 A C 1.993 179.698 177.584 0.202 0.000 1.175 213 A CA 1.534 53.657 52.037 0.143 0.000 0.627 213 A CB -0.490 18.611 19.000 0.168 0.000 0.815 213 A HN 0.504 nan 8.150 nan 0.000 0.443 214 E N 0.128 120.399 120.200 0.118 0.000 2.028 214 E HA -0.136 4.214 4.350 0.000 0.000 0.191 214 E C 1.938 178.499 176.600 -0.065 0.000 0.988 214 E CA 1.526 57.863 56.400 -0.105 0.000 0.799 214 E CB -0.278 29.293 29.700 -0.215 0.000 0.755 214 E HN 0.665 nan 8.360 nan 0.000 0.447 215 E N 0.791 120.974 120.200 -0.029 0.000 2.086 215 E HA -0.239 4.111 4.350 0.000 0.000 0.200 215 E C 1.979 178.590 176.600 0.018 0.000 1.012 215 E CA 1.595 57.990 56.400 -0.010 0.000 0.812 215 E CB -0.119 29.581 29.700 -0.001 0.000 0.743 215 E HN 0.288 nan 8.360 nan 0.000 0.453 216 E N -0.174 120.047 120.200 0.035 0.000 2.110 216 E HA -0.165 4.185 4.350 0.000 0.000 0.193 216 E C 1.992 178.642 176.600 0.083 0.000 0.988 216 E CA 0.950 57.382 56.400 0.053 0.000 0.804 216 E CB -0.122 29.604 29.700 0.044 0.000 0.745 216 E HN 0.314 nan 8.360 nan 0.000 0.458 217 A N 1.274 124.139 122.820 0.076 0.000 1.898 217 A HA -0.110 4.210 4.320 0.000 0.000 0.216 217 A C 2.357 180.005 177.584 0.107 0.000 1.181 217 A CA 1.574 53.671 52.037 0.100 0.000 0.620 217 A CB -0.743 18.279 19.000 0.038 0.000 0.819 217 A HN 0.308 nan 8.150 nan 0.000 0.442 218 A N 0.209 123.049 122.820 0.033 0.000 1.849 218 A HA 0.013 4.333 4.320 0.000 0.000 0.217 218 A C 2.582 180.207 177.584 0.068 0.000 1.202 218 A CA 2.851 54.904 52.037 0.027 0.000 0.629 218 A CB -1.395 17.605 19.000 0.001 0.000 0.834 218 A HN 1.253 nan 8.150 nan 0.000 0.447 219 A N -1.664 121.201 122.820 0.075 0.000 1.903 219 A HA -0.228 4.092 4.320 0.000 0.000 0.219 219 A C 2.197 179.862 177.584 0.135 0.000 1.191 219 A CA 2.104 54.193 52.037 0.087 0.000 0.638 219 A CB -0.995 18.055 19.000 0.083 0.000 0.823 219 A HN 0.898 nan 8.150 nan 0.000 0.451 220 Y N 0.047 120.379 120.300 0.055 0.000 2.145 220 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 220 Y C 2.068 178.043 175.900 0.126 0.000 1.145 220 Y CA 1.711 59.861 58.100 0.083 0.000 1.148 220 Y CB -0.294 38.177 38.460 0.017 0.000 0.981 220 Y HN 0.273 nan 8.280 nan 0.000 0.507 221 I N 0.648 121.311 120.570 0.155 0.000 2.118 221 I HA -0.357 3.813 4.170 0.000 0.000 0.241 221 I C 2.573 178.672 176.117 -0.030 0.000 1.070 221 I CA 1.779 63.114 61.300 0.058 0.000 1.327 221 I CB -0.447 37.605 38.000 0.087 0.000 1.034 221 I HN 0.162 nan 8.210 nan 0.000 0.405 222 K N 0.804 121.201 120.400 -0.005 0.000 2.442 222 K HA -0.238 4.082 4.320 0.000 0.000 0.199 222 K C 1.534 178.095 176.600 -0.066 0.000 1.044 222 K CA 1.680 57.952 56.287 -0.024 0.000 0.941 222 K CB 0.036 32.535 32.500 -0.002 0.000 0.759 222 K HN 0.510 nan 8.250 nan 0.000 0.472 223 E N -1.935 118.204 120.200 -0.102 0.000 2.603 223 E HA 0.027 4.377 4.350 0.000 0.000 0.224 223 E C 0.780 177.088 176.600 -0.486 0.000 0.896 223 E CA -0.114 56.157 56.400 -0.216 0.000 1.224 223 E CB 0.521 30.140 29.700 -0.135 0.000 1.206 223 E HN 0.317 nan 8.360 nan 0.000 0.576 224 H N -0.986 117.841 119.070 -0.404 0.000 3.643 224 H HA 0.250 4.806 4.556 0.000 0.000 0.256 224 H C -0.262 174.893 175.328 -0.289 0.000 1.107 224 H CA 0.141 55.923 56.048 -0.443 0.000 1.175 224 H CB 1.658 30.903 29.762 -0.863 0.000 1.519 224 H HN -0.071 nan 8.280 nan 0.000 0.565 225 V N 3.465 123.302 119.914 -0.129 0.000 2.364 225 V HA 0.043 4.163 4.120 0.000 0.000 0.272 225 V C 1.512 177.597 176.094 -0.016 0.000 1.036 225 V CA 0.262 62.559 62.300 -0.006 0.000 0.880 225 V CB 1.394 33.259 31.823 0.069 0.000 0.991 225 V HN 0.467 nan 8.190 nan 0.000 0.460 226 T N 1.850 116.401 114.554 -0.004 0.000 3.010 226 T HA 0.131 4.481 4.350 0.000 0.000 0.252 226 T C 0.814 175.512 174.700 -0.003 0.000 1.047 226 T CA 0.079 62.172 62.100 -0.013 0.000 1.140 226 T CB 0.045 68.905 68.868 -0.014 0.000 0.885 226 T HN 0.503 nan 8.240 nan 0.000 0.464 227 K N 3.036 123.443 120.400 0.011 0.000 2.397 227 K HA 0.206 4.526 4.320 0.000 0.000 0.265 227 K C -2.384 174.210 176.600 -0.011 0.000 0.982 227 K CA -1.322 54.966 56.287 0.001 0.000 0.931 227 K CB -0.107 32.398 32.500 0.009 0.000 0.943 227 K HN 0.298 nan 8.250 nan 0.000 0.501 228 P HA 0.078 nan 4.420 nan 0.000 0.275 228 P C -0.840 176.431 177.300 -0.049 0.000 1.228 228 P CA -0.217 62.859 63.100 -0.040 0.000 0.786 228 P CB 0.879 32.546 31.700 -0.055 0.000 0.927 229 V N 3.493 123.385 119.914 -0.036 0.000 2.588 229 V HA 0.265 4.385 4.120 0.000 0.000 0.304 229 V C 0.089 176.163 176.094 -0.033 0.000 1.042 229 V CA -0.745 61.534 62.300 -0.034 0.000 0.877 229 V CB 2.315 34.134 31.823 -0.007 0.000 0.996 229 V HN 0.277 nan 8.190 nan 0.000 0.425 230 V N 3.658 123.546 119.914 -0.043 0.000 2.357 230 V HA 0.802 4.922 4.120 0.000 0.000 0.284 230 V C 0.591 176.689 176.094 0.006 0.000 1.018 230 V CA -0.219 62.068 62.300 -0.021 0.000 0.841 230 V CB 1.610 33.401 31.823 -0.053 0.000 0.991 230 V HN 0.977 nan 8.190 nan 0.000 0.437 231 G N 3.252 112.079 108.800 0.044 0.000 2.452 231 G HA2 0.612 4.572 3.960 0.000 0.000 0.324 231 G HA3 0.612 4.572 3.960 0.000 0.000 0.324 231 G C -1.940 173.061 174.900 0.168 0.000 1.214 231 G CA -0.507 44.617 45.100 0.040 0.000 0.947 231 G HN 0.570 nan 8.290 nan 0.000 0.478 232 Y N 2.941 123.222 120.300 -0.031 0.000 2.386 232 Y HA 0.608 5.158 4.550 0.000 0.000 0.334 232 Y C -1.232 174.537 175.900 -0.219 0.000 1.002 232 Y CA -1.883 56.224 58.100 0.012 0.000 1.068 232 Y CB 1.499 39.996 38.460 0.063 0.000 1.203 232 Y HN 0.346 nan 8.280 nan 0.000 0.443 233 I N 6.135 125.883 120.570 -1.370 0.000 2.355 233 I HA 0.549 4.719 4.170 0.000 0.000 0.288 233 I C 0.214 175.651 176.117 -1.133 0.000 0.999 233 I CA -0.845 59.708 61.300 -1.246 0.000 1.163 233 I CB 0.736 37.926 38.000 -1.351 0.000 1.316 233 I HN 0.814 nan 8.210 nan 0.000 0.454 234 A N 4.015 126.377 122.820 -0.764 0.000 2.316 234 A HA 0.695 5.016 4.320 0.000 0.000 0.284 234 A C 0.916 178.401 177.584 -0.166 0.000 1.115 234 A CA 0.330 52.156 52.037 -0.352 0.000 0.812 234 A CB 0.617 19.551 19.000 -0.110 0.000 1.064 234 A HN 1.371 nan 8.150 nan 0.000 0.489 235 G N 0.476 109.249 108.800 -0.046 0.000 2.167 235 G HA2 -0.107 3.854 3.960 0.000 0.000 0.194 235 G HA3 -0.107 3.854 3.960 0.000 0.000 0.194 235 G C 0.402 175.305 174.900 0.004 0.000 1.027 235 G CA 0.102 45.190 45.100 -0.020 0.000 0.717 235 G HN 1.138 nan 8.290 nan 0.000 0.501 236 V N 0.599 120.542 119.914 0.049 0.000 2.548 236 V HA -0.033 4.087 4.120 0.000 0.000 0.249 236 V C 2.648 178.775 176.094 0.054 0.000 1.055 236 V CA 2.712 65.059 62.300 0.079 0.000 1.065 236 V CB -0.168 31.740 31.823 0.142 0.000 0.681 236 V HN 0.985 nan 8.190 nan 0.000 0.462 237 T N -1.687 112.896 114.554 0.049 0.000 3.206 237 T HA 0.477 4.827 4.350 0.000 0.000 0.253 237 T C 0.487 175.200 174.700 0.023 0.000 1.042 237 T CA 0.385 62.506 62.100 0.036 0.000 0.931 237 T CB -0.139 68.752 68.868 0.039 0.000 1.029 237 T HN 0.365 nan 8.240 nan 0.000 0.564 238 A N 3.285 126.115 122.820 0.017 0.000 2.354 238 A HA 0.655 4.975 4.320 0.000 0.000 0.269 238 A C -1.867 175.721 177.584 0.007 0.000 1.109 238 A CA -1.555 50.486 52.037 0.007 0.000 0.800 238 A CB 0.170 19.169 19.000 -0.001 0.000 1.045 238 A HN 0.457 nan 8.150 nan 0.000 0.489 239 P HA 0.274 nan 4.420 nan 0.000 0.276 239 P C -0.736 176.566 177.300 0.003 0.000 1.244 239 P CA -0.329 62.774 63.100 0.004 0.000 0.801 239 P CB 0.807 32.509 31.700 0.003 0.000 1.006 240 K N -0.081 120.321 120.400 0.003 0.000 2.126 240 K HA 0.397 4.717 4.320 0.000 0.000 0.257 240 K C 0.931 177.532 176.600 0.001 0.000 1.007 240 K CA 0.114 56.402 56.287 0.002 0.000 0.928 240 K CB 0.043 32.544 32.500 0.002 0.000 1.013 240 K HN 0.784 nan 8.250 nan 0.000 0.473 241 G N 1.712 110.512 108.800 -0.000 0.000 2.341 241 G HA2 -0.254 3.706 3.960 0.000 0.000 0.292 241 G HA3 -0.254 3.706 3.960 0.000 0.000 0.292 241 G C -0.276 174.623 174.900 -0.001 0.000 1.021 241 G CA 0.380 45.480 45.100 -0.001 0.000 0.905 241 G HN 0.273 nan 8.290 nan 0.000 0.508 242 K N -0.248 120.151 120.400 -0.001 0.000 2.507 242 K HA 0.359 4.679 4.320 0.000 0.000 0.252 242 K C 0.252 176.851 176.600 -0.002 0.000 0.943 242 K CA -1.003 55.283 56.287 -0.002 0.000 0.808 242 K CB 1.336 33.835 32.500 -0.002 0.000 1.142 242 K HN 0.379 nan 8.250 nan 0.000 0.426 243 R N 4.076 124.575 120.500 -0.002 0.000 2.370 243 R HA 0.111 4.451 4.340 0.000 0.000 0.309 243 R C -0.078 176.216 176.300 -0.009 0.000 1.059 243 R CA -0.080 56.020 56.100 0.000 0.000 0.981 243 R CB 0.417 30.719 30.300 0.004 0.000 0.972 243 R HN 0.327 nan 8.270 nan 0.000 0.437 244 M N 5.360 124.951 119.600 -0.015 0.000 3.590 244 M HA 0.170 4.650 4.480 0.000 0.000 0.214 244 M C 1.032 177.281 176.300 -0.086 0.000 1.306 244 M CA 0.142 55.417 55.300 -0.042 0.000 1.479 244 M CB -0.340 32.234 32.600 -0.043 0.000 1.083 244 M HN 1.035 nan 8.290 nan 0.000 0.617 245 G N 0.807 109.569 108.800 -0.062 0.000 5.356 245 G HA2 -0.259 3.701 3.960 0.000 0.000 0.309 245 G HA3 -0.259 3.701 3.960 0.000 0.000 0.309 245 G C 0.176 175.068 174.900 -0.013 0.000 1.451 245 G CA -0.119 44.930 45.100 -0.085 0.000 0.978 245 G HN 0.656 nan 8.290 nan 0.000 0.771 246 H N 1.987 121.048 119.070 -0.015 0.000 3.034 246 H HA 0.336 4.892 4.556 0.000 0.000 0.324 246 H C 1.817 177.131 175.328 -0.023 0.000 1.015 246 H CA 0.163 56.198 56.048 -0.022 0.000 1.429 246 H CB 1.166 30.912 29.762 -0.028 0.000 1.429 246 H HN 0.747 nan 8.280 nan 0.000 0.585 247 A N 3.775 126.657 122.820 0.104 0.000 1.948 247 A HA -0.200 4.120 4.320 0.000 0.000 0.220 247 A C 2.476 180.077 177.584 0.030 0.000 1.177 247 A CA 1.821 53.881 52.037 0.038 0.000 0.636 247 A CB -0.839 18.164 19.000 0.005 0.000 0.815 247 A HN 0.875 nan 8.150 nan 0.000 0.449 248 G N -1.307 107.510 108.800 0.027 0.000 2.813 248 G HA2 0.341 4.301 3.960 0.000 0.000 0.209 248 G HA3 0.341 4.301 3.960 0.000 0.000 0.209 248 G C 0.648 175.572 174.900 0.040 0.000 1.150 248 G CA 0.585 45.691 45.100 0.009 0.000 0.785 248 G HN 0.857 nan 8.290 nan 0.000 0.535 249 A N 0.737 123.611 122.820 0.089 0.000 2.805 249 A HA 0.647 4.967 4.320 0.000 0.000 0.301 249 A C -0.457 177.143 177.584 0.026 0.000 1.557 249 A CA -0.202 51.875 52.037 0.067 0.000 1.254 249 A CB -0.510 18.535 19.000 0.076 0.000 1.114 249 A HN 0.560 nan 8.150 nan 0.000 0.553 250 I N 1.833 122.411 120.570 0.014 0.000 2.715 250 I HA 0.328 4.498 4.170 0.000 0.000 0.288 250 I C -1.470 174.648 176.117 0.000 0.000 1.371 250 I CA -0.867 60.435 61.300 0.005 0.000 1.056 250 I CB 1.386 39.388 38.000 0.004 0.000 1.339 250 I HN 0.373 nan 8.210 nan 0.000 0.425 251 I N 7.692 128.261 120.570 -0.001 0.000 2.329 251 I HA 0.370 4.540 4.170 0.000 0.000 0.295 251 I C 0.588 176.704 176.117 -0.002 0.000 1.109 251 I CA 0.036 61.335 61.300 -0.002 0.000 1.297 251 I CB 0.898 38.897 38.000 -0.002 0.000 1.433 251 I HN 0.611 nan 8.210 nan 0.000 0.509 252 A N 4.977 127.796 122.820 -0.002 0.000 2.260 252 A HA 0.614 4.934 4.320 0.000 0.000 0.308 252 A C 1.007 178.590 177.584 -0.002 0.000 1.254 252 A CA 0.010 52.046 52.037 -0.003 0.000 0.874 252 A CB 0.505 19.503 19.000 -0.004 0.000 1.153 252 A HN 1.038 nan 8.150 nan 0.000 0.527 253 G N 1.677 110.476 108.800 -0.002 0.000 2.295 253 G HA2 0.160 4.120 3.960 0.000 0.000 0.287 253 G HA3 0.160 4.120 3.960 0.000 0.000 0.287 253 G C 1.478 176.378 174.900 0.000 0.000 1.055 253 G CA 0.929 46.029 45.100 -0.001 0.000 0.922 253 G HN 2.710 nan 8.290 nan 0.000 0.503 254 G N -1.559 107.241 108.800 0.001 0.000 2.200 254 G HA2 -0.299 3.661 3.960 0.000 0.000 0.267 254 G HA3 -0.299 3.661 3.960 0.000 0.000 0.267 254 G C 0.570 175.471 174.900 0.002 0.000 0.993 254 G CA 1.512 46.613 45.100 0.002 0.000 0.701 254 G HN 0.966 nan 8.290 nan 0.000 0.524 255 K N -0.493 119.907 120.400 0.000 0.000 2.221 255 K HA 0.686 5.006 4.320 0.000 0.000 0.243 255 K C 0.950 177.549 176.600 -0.003 0.000 0.968 255 K CA -0.301 55.986 56.287 -0.000 0.000 0.846 255 K CB 1.157 33.657 32.500 -0.001 0.000 1.141 255 K HN 1.256 nan 8.250 nan 0.000 0.434 256 G N 1.140 109.937 108.800 -0.005 0.000 2.212 256 G HA2 -0.261 3.699 3.960 0.000 0.000 0.255 256 G HA3 -0.261 3.699 3.960 0.000 0.000 0.255 256 G C 0.187 175.077 174.900 -0.017 0.000 1.062 256 G CA 0.630 45.724 45.100 -0.011 0.000 0.815 256 G HN 0.755 nan 8.290 nan 0.000 0.497 257 T N -3.146 111.401 114.554 -0.012 0.000 2.882 257 T HA 0.731 5.081 4.350 0.000 0.000 0.287 257 T C 1.780 176.464 174.700 -0.027 0.000 1.014 257 T CA 0.383 62.477 62.100 -0.010 0.000 1.049 257 T CB 1.834 70.706 68.868 0.008 0.000 1.001 257 T HN 1.446 nan 8.240 nan 0.000 0.525 258 A N 1.255 124.058 122.820 -0.029 0.000 1.940 258 A HA -0.098 4.222 4.320 0.000 0.000 0.219 258 A C 2.021 179.622 177.584 0.029 0.000 1.176 258 A CA 1.696 53.691 52.037 -0.070 0.000 0.631 258 A CB -0.912 18.072 19.000 -0.027 0.000 0.814 258 A HN 0.901 nan 8.150 nan 0.000 0.446 259 D N -0.549 119.916 120.400 0.109 0.000 2.149 259 D HA -0.082 4.558 4.640 0.000 0.000 0.201 259 D C 1.941 178.312 176.300 0.119 0.000 0.972 259 D CA 1.204 55.308 54.000 0.174 0.000 0.835 259 D CB -0.349 40.516 40.800 0.109 0.000 0.966 259 D HN 0.634 nan 8.370 nan 0.000 0.476 260 E N 0.723 120.953 120.200 0.050 0.000 2.058 260 E HA -0.184 4.166 4.350 0.000 0.000 0.194 260 E C 2.023 178.631 176.600 0.014 0.000 0.997 260 E CA 1.064 57.481 56.400 0.028 0.000 0.801 260 E CB 0.082 29.785 29.700 0.006 0.000 0.746 260 E HN 0.238 nan 8.360 nan 0.000 0.450 261 K N -0.056 120.321 120.400 -0.039 0.000 2.026 261 K HA -0.135 4.185 4.320 0.000 0.000 0.208 261 K C 1.988 178.541 176.600 -0.079 0.000 1.048 261 K CA 1.145 57.366 56.287 -0.109 0.000 0.929 261 K CB -0.239 32.129 32.500 -0.221 0.000 0.713 261 K HN 0.014 nan 8.250 nan 0.000 0.439 262 F N 1.474 121.386 119.950 -0.063 0.000 2.065 262 F HA -0.264 4.263 4.527 0.000 0.000 0.298 262 F C 2.549 178.327 175.800 -0.036 0.000 1.112 262 F CA 1.387 59.356 58.000 -0.052 0.000 1.212 262 F CB -1.001 37.977 39.000 -0.038 0.000 0.975 262 F HN 0.049 nan 8.300 nan 0.000 0.476 263 A N 0.061 122.997 122.820 0.193 0.000 1.849 263 A HA -0.205 4.115 4.320 0.000 0.000 0.217 263 A C 2.475 180.096 177.584 0.061 0.000 1.202 263 A CA 2.642 54.737 52.037 0.097 0.000 0.629 263 A CB -1.585 17.455 19.000 0.067 0.000 0.834 263 A HN 0.378 nan 8.150 nan 0.000 0.447 264 A N -0.542 122.301 122.820 0.038 0.000 1.915 264 A HA -0.198 4.122 4.320 0.000 0.000 0.220 264 A C 2.246 179.839 177.584 0.015 0.000 1.198 264 A CA 1.951 53.998 52.037 0.017 0.000 0.647 264 A CB -0.797 18.203 19.000 -0.002 0.000 0.825 264 A HN 0.531 nan 8.150 nan 0.000 0.456 265 L N -1.320 119.911 121.223 0.014 0.000 1.994 265 L HA -0.214 4.126 4.340 0.000 0.000 0.208 265 L C 2.649 179.538 176.870 0.032 0.000 1.071 265 L CA 1.852 56.698 54.840 0.010 0.000 0.745 265 L CB -0.703 41.354 42.059 -0.003 0.000 0.892 265 L HN 0.454 nan 8.230 nan 0.000 0.431 266 E N 0.162 120.397 120.200 0.058 0.000 2.097 266 E HA -0.250 4.100 4.350 0.000 0.000 0.196 266 E C 2.036 178.651 176.600 0.025 0.000 1.000 266 E CA 1.302 57.729 56.400 0.045 0.000 0.804 266 E CB -0.202 29.527 29.700 0.049 0.000 0.740 266 E HN 0.500 nan 8.360 nan 0.000 0.454 267 A N 0.136 122.970 122.820 0.024 0.000 2.239 267 A HA 0.174 4.494 4.320 0.000 0.000 0.209 267 A C 1.795 179.386 177.584 0.011 0.000 1.171 267 A CA 1.067 53.113 52.037 0.015 0.000 0.768 267 A CB -0.023 18.987 19.000 0.016 0.000 0.790 267 A HN 0.240 nan 8.150 nan 0.000 0.478 268 A N -1.876 120.951 122.820 0.012 0.000 2.469 268 A HA 0.495 4.815 4.320 0.000 0.000 0.245 268 A C 1.249 178.835 177.584 0.003 0.000 1.221 268 A CA 0.723 52.764 52.037 0.007 0.000 0.946 268 A CB -0.359 18.648 19.000 0.012 0.000 1.049 268 A HN 1.782 nan 8.150 nan 0.000 0.529 269 G N -0.376 108.427 108.800 0.005 0.000 2.520 269 G HA2 -0.030 3.930 3.960 0.000 0.000 0.264 269 G HA3 -0.030 3.930 3.960 0.000 0.000 0.264 269 G C -0.414 174.488 174.900 0.004 0.000 1.140 269 G CA 0.015 45.116 45.100 0.002 0.000 1.012 269 G HN 0.974 nan 8.290 nan 0.000 0.511 270 V N 1.100 121.022 119.914 0.013 0.000 2.483 270 V HA 0.461 4.581 4.120 0.000 0.000 0.297 270 V C 0.507 176.618 176.094 0.029 0.000 1.027 270 V CA -1.587 60.721 62.300 0.015 0.000 0.855 270 V CB 1.920 33.750 31.823 0.012 0.000 0.995 270 V HN 0.300 nan 8.190 nan 0.000 0.424 271 K N 3.989 124.400 120.400 0.018 0.000 2.315 271 K HA 0.090 4.411 4.320 0.000 0.000 0.281 271 K C 0.426 177.062 176.600 0.060 0.000 1.086 271 K CA 0.137 56.438 56.287 0.023 0.000 1.042 271 K CB 0.197 32.698 32.500 0.002 0.000 0.949 271 K HN 0.906 nan 8.250 nan 0.000 0.450 272 T N 0.291 114.897 114.554 0.086 0.000 2.891 272 T HA 0.133 4.483 4.350 0.000 0.000 0.315 272 T C 0.340 175.120 174.700 0.133 0.000 1.054 272 T CA -0.793 61.417 62.100 0.184 0.000 0.958 272 T CB 0.821 69.853 68.868 0.273 0.000 1.008 272 T HN 0.167 nan 8.240 nan 0.000 0.521 273 V N 5.296 125.312 119.914 0.171 0.000 2.485 273 V HA 0.149 4.269 4.120 0.000 0.000 0.287 273 V C 1.304 177.503 176.094 0.176 0.000 1.022 273 V CA -0.334 62.032 62.300 0.110 0.000 1.067 273 V CB 0.105 31.968 31.823 0.066 0.000 0.967 273 V HN 0.770 nan 8.190 nan 0.000 0.479 274 R N 3.756 124.258 120.500 0.004 0.000 2.237 274 R HA 0.080 4.420 4.340 0.000 0.000 0.219 274 R C 0.775 177.146 176.300 0.119 0.000 1.080 274 R CA 0.601 56.680 56.100 -0.035 0.000 0.995 274 R CB -0.174 30.037 30.300 -0.148 0.000 0.875 274 R HN 0.650 nan 8.270 nan 0.000 0.462 275 S N 0.071 115.780 115.700 0.015 0.000 2.521 275 S HA 0.293 4.763 4.470 0.000 0.000 0.295 275 S C 0.807 175.203 174.600 -0.339 0.000 1.098 275 S CA -0.781 57.361 58.200 -0.097 0.000 0.999 275 S CB 1.264 64.430 63.200 -0.056 0.000 1.034 275 S HN 0.242 nan 8.310 nan 0.000 0.483 276 L N 2.802 123.647 121.223 -0.629 0.000 2.675 276 L HA 0.422 4.763 4.340 0.000 0.000 0.238 276 L C 1.528 178.230 176.870 -0.281 0.000 1.155 276 L CA 0.800 55.221 54.840 -0.698 0.000 0.881 276 L CB -0.514 41.083 42.059 -0.770 0.000 1.008 276 L HN 0.599 nan 8.230 nan 0.000 0.443 277 A N 0.360 123.075 122.820 -0.175 0.000 1.984 277 A HA -0.008 4.312 4.320 0.000 0.000 0.214 277 A C 1.251 178.803 177.584 -0.053 0.000 1.173 277 A CA 0.699 52.691 52.037 -0.075 0.000 0.673 277 A CB -0.103 18.875 19.000 -0.037 0.000 0.830 277 A HN 0.554 nan 8.150 nan 0.000 0.453 278 D N -0.094 120.263 120.400 -0.071 0.000 2.706 278 D HA 0.237 4.877 4.640 0.000 0.000 0.236 278 D C 0.986 177.241 176.300 -0.074 0.000 1.231 278 D CA -0.051 53.923 54.000 -0.044 0.000 0.828 278 D CB 0.158 40.947 40.800 -0.018 0.000 1.015 278 D HN 0.465 nan 8.370 nan 0.000 0.484 279 I N 0.699 121.203 120.570 -0.110 0.000 2.296 279 I HA -0.053 4.117 4.170 0.000 0.000 0.242 279 I C 2.638 178.641 176.117 -0.190 0.000 1.087 279 I CA 0.878 62.111 61.300 -0.111 0.000 1.393 279 I CB -0.251 37.694 38.000 -0.091 0.000 1.093 279 I HN 0.100 nan 8.210 nan 0.000 0.421 280 G N 0.598 109.220 108.800 -0.295 0.000 2.491 280 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 280 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 280 G C 1.531 175.979 174.900 -0.753 0.000 1.180 280 G CA 0.734 45.424 45.100 -0.684 0.000 0.774 280 G HN 0.227 nan 8.290 nan 0.000 0.562 281 E N 0.841 120.793 120.200 -0.413 0.000 2.035 281 E HA -0.201 4.149 4.350 0.000 0.000 0.204 281 E C 3.009 179.622 176.600 0.022 0.000 1.025 281 E CA 1.400 57.804 56.400 0.006 0.000 0.835 281 E CB -0.951 28.808 29.700 0.098 0.000 0.764 281 E HN 0.307 nan 8.360 nan 0.000 0.457 282 A N 0.871 123.674 122.820 -0.028 0.000 2.032 282 A HA -0.174 4.146 4.320 0.000 0.000 0.221 282 A C 2.471 180.025 177.584 -0.050 0.000 1.165 282 A CA 1.275 53.301 52.037 -0.019 0.000 0.645 282 A CB -0.658 18.328 19.000 -0.024 0.000 0.807 282 A HN 0.242 nan 8.150 nan 0.000 0.453 283 L N -0.949 120.199 121.223 -0.125 0.000 2.056 283 L HA -0.199 4.141 4.340 0.000 0.000 0.207 283 L C 2.600 179.393 176.870 -0.128 0.000 1.078 283 L CA 1.901 56.583 54.840 -0.263 0.000 0.749 283 L CB -0.404 41.315 42.059 -0.566 0.000 0.901 283 L HN 0.505 nan 8.230 nan 0.000 0.433 284 K N -0.536 119.981 120.400 0.194 0.000 2.127 284 K HA -0.208 4.112 4.320 0.000 0.000 0.208 284 K C 1.682 178.411 176.600 0.215 0.000 1.047 284 K CA 1.916 58.486 56.287 0.471 0.000 0.927 284 K CB -0.088 32.708 32.500 0.493 0.000 0.716 284 K HN 0.268 nan 8.250 nan 0.000 0.450 285 T N 0.729 115.348 114.554 0.109 0.000 2.700 285 T HA -0.158 4.192 4.350 0.000 0.000 0.226 285 T C 1.752 176.475 174.700 0.038 0.000 1.209 285 T CA 2.097 64.236 62.100 0.064 0.000 1.755 285 T CB -0.616 68.272 68.868 0.034 0.000 1.080 285 T HN 0.260 nan 8.240 nan 0.000 0.380 286 V N 0.034 119.949 119.914 0.001 0.000 2.481 286 V HA -0.131 3.989 4.120 0.000 0.000 0.263 286 V C 1.264 177.344 176.094 -0.024 0.000 1.108 286 V CA 1.322 63.611 62.300 -0.018 0.000 1.113 286 V CB -1.190 30.608 31.823 -0.041 0.000 0.684 286 V HN 0.347 nan 8.190 nan 0.000 0.467 287 L N 0.000 121.202 121.223 -0.035 0.000 2.949 287 L HA 0.000 4.340 4.340 0.000 0.000 0.249 287 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 287 L CB 0.000 41.943 42.059 -0.193 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502