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 2vct_1_D DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYSN IRGRMESIRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKEKAL IDMYIEGIAD DATA SEQUENCE LGEMILLLPF TQPEEQDAKL ALIQEKTKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPMDEK SLEESRKIFR 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 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 E N 1.553 121.773 120.200 0.034 0.000 2.293 3 E HA 0.573 4.922 4.350 -0.001 0.000 0.270 3 E C -0.598 176.033 176.600 0.052 0.000 0.879 3 E CA -0.686 55.734 56.400 0.035 0.000 0.756 3 E CB 1.331 31.047 29.700 0.026 0.000 1.208 3 E HN 0.575 nan 8.360 nan 0.000 0.428 4 K N 3.475 123.906 120.400 0.053 0.000 2.469 4 K HA 0.133 4.452 4.320 -0.001 0.000 0.274 4 K C -2.220 174.434 176.600 0.091 0.000 0.983 4 K CA -1.145 55.189 56.287 0.077 0.000 0.974 4 K CB -0.068 32.471 32.500 0.065 0.000 0.913 4 K HN 0.352 nan 8.250 nan 0.000 0.493 5 P HA -0.023 nan 4.420 nan 0.000 0.266 5 P C -1.002 176.361 177.300 0.106 0.000 1.195 5 P CA 0.164 63.331 63.100 0.111 0.000 0.768 5 P CB 0.503 32.274 31.700 0.119 0.000 0.838 6 K N 3.577 124.013 120.400 0.060 0.000 2.323 6 K HA 0.395 4.714 4.320 -0.001 0.000 0.259 6 K C -0.939 175.633 176.600 -0.046 0.000 0.947 6 K CA -0.584 55.694 56.287 -0.015 0.000 0.819 6 K CB 0.637 33.107 32.500 -0.050 0.000 1.109 6 K HN 0.423 nan 8.250 nan 0.000 0.429 7 L N 5.230 126.393 121.223 -0.099 0.000 2.264 7 L HA 0.346 4.685 4.340 -0.001 0.000 0.289 7 L C -0.012 176.767 176.870 -0.151 0.000 1.044 7 L CA -0.826 53.983 54.840 -0.051 0.000 0.807 7 L CB 0.915 42.951 42.059 -0.038 0.000 1.192 7 L HN 0.504 nan 8.230 nan 0.000 0.425 8 H N 4.248 123.384 119.070 0.109 0.000 2.741 8 H HA 0.365 4.921 4.556 -0.001 0.000 0.282 8 H C -1.191 174.331 175.328 0.323 0.000 1.122 8 H CA -0.128 56.016 56.048 0.159 0.000 1.293 8 H CB 0.955 30.797 29.762 0.133 0.000 1.415 8 H HN 0.493 nan 8.280 nan 0.000 0.472 9 Y N 0.822 121.251 120.300 0.215 0.000 2.705 9 Y HA 0.142 4.691 4.550 -0.002 0.000 0.332 9 Y C -0.063 176.050 175.900 0.356 0.000 1.221 9 Y CA -0.939 57.337 58.100 0.293 0.000 1.059 9 Y CB 1.489 40.119 38.460 0.284 0.000 1.298 9 Y HN 0.539 nan 8.280 nan 0.000 0.459 10 S N 0.515 116.265 115.700 0.084 0.000 2.634 10 S HA 0.176 4.645 4.470 -0.001 0.000 0.261 10 S C 0.015 174.840 174.600 0.376 0.000 1.271 10 S CA -0.429 57.881 58.200 0.183 0.000 0.985 10 S CB 0.570 63.772 63.200 0.003 0.000 0.968 10 S HN 0.620 nan 8.310 nan 0.000 0.568 11 N N 0.832 119.592 118.700 0.099 0.000 3.259 11 N HA 0.288 5.027 4.740 -0.001 0.000 0.308 11 N C -0.374 175.173 175.510 0.061 0.000 1.334 11 N CA -0.453 52.510 53.050 -0.145 0.000 1.202 11 N CB -1.223 36.955 38.487 -0.516 0.000 1.485 11 N HN 0.663 nan 8.380 nan 0.000 0.549 12 I N -3.590 117.139 120.570 0.265 0.000 3.174 12 I HA 0.525 4.694 4.170 -0.001 0.000 0.313 12 I C 0.961 177.283 176.117 0.341 0.000 1.155 12 I CA -1.169 60.300 61.300 0.281 0.000 0.977 12 I CB 1.780 39.984 38.000 0.340 0.000 1.248 12 I HN -0.207 nan 8.210 nan 0.000 0.453 13 R N 1.882 122.537 120.500 0.258 0.000 2.088 13 R HA 0.094 4.433 4.340 -0.001 0.000 0.232 13 R C 1.454 177.885 176.300 0.219 0.000 1.136 13 R CA 1.766 58.000 56.100 0.223 0.000 0.926 13 R CB -1.019 29.362 30.300 0.135 0.000 0.837 13 R HN 1.031 nan 8.270 nan 0.000 0.429 14 G N 0.758 109.731 108.800 0.288 0.000 2.602 14 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.317 14 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.317 14 G C 0.438 175.356 174.900 0.030 0.000 1.327 14 G CA 0.868 46.129 45.100 0.267 0.000 0.971 14 G HN 0.431 nan 8.290 nan 0.000 0.540 15 R N -0.652 119.794 120.500 -0.091 0.000 2.299 15 R HA 0.145 4.484 4.340 -0.001 0.000 0.197 15 R C 2.457 178.566 176.300 -0.318 0.000 0.971 15 R CA 1.162 57.154 56.100 -0.180 0.000 1.030 15 R CB -0.160 30.071 30.300 -0.114 0.000 0.932 15 R HN 0.430 nan 8.270 nan 0.000 0.477 16 M N 0.997 120.228 119.600 -0.614 0.000 2.447 16 M HA -0.022 4.457 4.480 -0.001 0.000 0.264 16 M C 1.806 178.036 176.300 -0.117 0.000 1.095 16 M CA 1.399 56.431 55.300 -0.448 0.000 1.125 16 M CB 0.124 32.351 32.600 -0.620 0.000 1.389 16 M HN -0.140 nan 8.290 nan 0.000 0.459 17 E N -0.241 119.962 120.200 0.006 0.000 2.070 17 E HA -0.201 4.148 4.350 -0.001 0.000 0.197 17 E C 1.978 178.755 176.600 0.296 0.000 1.004 17 E CA 2.053 58.590 56.400 0.228 0.000 0.805 17 E CB -0.346 29.534 29.700 0.300 0.000 0.744 17 E HN 0.605 nan 8.360 nan 0.000 0.451 18 S N -0.685 115.103 115.700 0.146 0.000 2.423 18 S HA -0.097 4.372 4.470 -0.001 0.000 0.231 18 S C 2.063 176.728 174.600 0.108 0.000 1.014 18 S CA 0.959 59.230 58.200 0.117 0.000 0.965 18 S CB -0.458 62.721 63.200 -0.035 0.000 0.785 18 S HN 0.335 nan 8.310 nan 0.000 0.495 19 I N 1.725 122.304 120.570 0.013 0.000 2.142 19 I HA -0.170 3.999 4.170 -0.001 0.000 0.240 19 I C 3.015 179.042 176.117 -0.151 0.000 1.078 19 I CA 1.425 62.689 61.300 -0.061 0.000 1.343 19 I CB -0.363 37.571 38.000 -0.110 0.000 1.046 19 I HN 0.251 nan 8.210 nan 0.000 0.405 20 R N -0.322 120.103 120.500 -0.125 0.000 2.119 20 R HA -0.243 4.096 4.340 -0.001 0.000 0.246 20 R C 2.134 178.249 176.300 -0.308 0.000 1.146 20 R CA 2.146 58.140 56.100 -0.176 0.000 0.962 20 R CB -0.601 29.824 30.300 0.208 0.000 0.863 20 R HN 0.374 nan 8.270 nan 0.000 0.442 21 W N 0.602 121.701 121.300 -0.334 0.000 2.355 21 W HA -0.136 4.524 4.660 0.000 0.000 0.309 21 W C 2.117 178.377 176.519 -0.431 0.000 1.206 21 W CA 0.708 57.733 57.345 -0.534 0.000 1.284 21 W CB -0.583 28.794 29.460 -0.139 0.000 1.145 21 W HN 0.054 nan 8.180 nan 0.000 0.502 22 L N -0.118 121.115 121.223 0.017 0.000 2.046 22 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 22 L C 2.160 178.947 176.870 -0.140 0.000 1.077 22 L CA 1.788 56.601 54.840 -0.044 0.000 0.747 22 L CB -1.083 40.996 42.059 0.033 0.000 0.896 22 L HN -0.023 nan 8.230 nan 0.000 0.432 23 L N -1.029 120.081 121.223 -0.188 0.000 1.994 23 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 23 L C 2.674 179.462 176.870 -0.137 0.000 1.071 23 L CA 1.370 56.101 54.840 -0.181 0.000 0.745 23 L CB -0.903 40.976 42.059 -0.301 0.000 0.892 23 L HN 0.351 nan 8.230 nan 0.000 0.431 24 A N 0.027 122.741 122.820 -0.177 0.000 1.873 24 A HA -0.305 4.014 4.320 -0.001 0.000 0.218 24 A C 2.496 179.942 177.584 -0.230 0.000 1.193 24 A CA 2.236 54.126 52.037 -0.245 0.000 0.629 24 A CB -1.005 17.529 19.000 -0.777 0.000 0.826 24 A HN 0.454 nan 8.150 nan 0.000 0.447 25 A N -0.522 122.147 122.820 -0.252 0.000 1.940 25 A HA 0.149 4.469 4.320 -0.001 0.000 0.219 25 A C 2.339 179.835 177.584 -0.146 0.000 1.176 25 A CA 2.065 54.013 52.037 -0.148 0.000 0.631 25 A CB -0.850 18.096 19.000 -0.090 0.000 0.814 25 A HN 1.229 nan 8.150 nan 0.000 0.446 26 A N -1.915 120.778 122.820 -0.212 0.000 2.235 26 A HA 0.400 4.719 4.320 -0.001 0.000 0.208 26 A C 1.745 179.125 177.584 -0.339 0.000 1.172 26 A CA 1.229 53.075 52.037 -0.318 0.000 0.786 26 A CB -0.913 17.740 19.000 -0.578 0.000 0.804 26 A HN 1.942 nan 8.150 nan 0.000 0.479 27 G N -1.621 107.044 108.800 -0.225 0.000 2.132 27 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.228 27 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.228 27 G C -0.042 174.770 174.900 -0.148 0.000 1.000 27 G CA 0.044 45.052 45.100 -0.155 0.000 0.693 27 G HN 0.882 nan 8.290 nan 0.000 0.515 28 V N 1.196 121.016 119.914 -0.158 0.000 2.350 28 V HA 0.480 4.600 4.120 -0.001 0.000 0.276 28 V C 0.180 176.319 176.094 0.075 0.000 1.028 28 V CA -1.215 61.041 62.300 -0.075 0.000 0.860 28 V CB 1.630 33.369 31.823 -0.139 0.000 0.990 28 V HN 0.276 nan 8.190 nan 0.000 0.453 29 E N 4.854 125.060 120.200 0.011 0.000 2.313 29 E HA 0.500 4.850 4.350 -0.001 0.000 0.276 29 E C -0.598 176.015 176.600 0.022 0.000 1.031 29 E CA 0.048 56.400 56.400 -0.081 0.000 0.857 29 E CB 1.516 31.153 29.700 -0.105 0.000 1.040 29 E HN 0.588 nan 8.360 nan 0.000 0.408 30 F N -1.038 118.900 119.950 -0.020 0.000 2.650 30 F HA 0.602 5.129 4.527 -0.000 0.000 0.320 30 F C -0.135 175.645 175.800 -0.033 0.000 1.091 30 F CA -1.219 56.768 58.000 -0.020 0.000 0.962 30 F CB 1.212 40.203 39.000 -0.016 0.000 1.363 30 F HN 0.090 nan 8.300 nan 0.000 0.482 31 E N 0.383 120.691 120.200 0.180 0.000 2.195 31 E HA 0.370 4.719 4.350 -0.001 0.000 0.271 31 E C -1.417 175.198 176.600 0.024 0.000 0.923 31 E CA -0.945 55.471 56.400 0.027 0.000 0.790 31 E CB 2.365 32.052 29.700 -0.021 0.000 1.155 31 E HN 0.647 nan 8.360 nan 0.000 0.402 32 E N 2.146 122.253 120.200 -0.156 0.000 2.176 32 E HA 0.241 4.591 4.350 -0.001 0.000 0.267 32 E C -0.751 175.460 176.600 -0.647 0.000 0.893 32 E CA -0.615 55.530 56.400 -0.426 0.000 0.761 32 E CB 2.187 31.521 29.700 -0.610 0.000 1.133 32 E HN 0.068 nan 8.360 nan 0.000 0.409 33 K N 4.074 124.145 120.400 -0.549 0.000 2.299 33 K HA 0.227 4.546 4.320 -0.001 0.000 0.268 33 K C -1.146 175.309 176.600 -0.241 0.000 1.075 33 K CA -0.562 55.495 56.287 -0.382 0.000 0.936 33 K CB 0.321 32.642 32.500 -0.299 0.000 1.228 33 K HN 0.322 nan 8.250 nan 0.000 0.454 34 F N 4.886 124.862 119.950 0.043 0.000 2.444 34 F HA 0.235 4.761 4.527 -0.002 0.000 0.360 34 F C 0.871 176.697 175.800 0.044 0.000 1.106 34 F CA -0.559 57.478 58.000 0.063 0.000 1.170 34 F CB 0.264 39.300 39.000 0.061 0.000 1.113 34 F HN 0.290 nan 8.300 nan 0.000 0.521 35 I N 4.750 125.465 120.570 0.241 0.000 2.618 35 I HA -0.003 4.166 4.170 -0.001 0.000 0.284 35 I C 0.828 176.974 176.117 0.048 0.000 1.146 35 I CA 0.392 61.748 61.300 0.093 0.000 1.425 35 I CB 0.761 38.763 38.000 0.003 0.000 1.383 35 I HN 0.619 nan 8.210 nan 0.000 0.562 36 K N 3.000 123.406 120.400 0.010 0.000 2.450 36 K HA 0.155 4.474 4.320 -0.001 0.000 0.206 36 K C -0.297 176.267 176.600 -0.059 0.000 1.148 36 K CA 0.036 56.316 56.287 -0.013 0.000 1.014 36 K CB 0.690 33.200 32.500 0.017 0.000 0.966 36 K HN 0.749 nan 8.250 nan 0.000 0.566 37 S N -1.774 113.879 115.700 -0.080 0.000 2.607 37 S HA 0.598 5.067 4.470 -0.001 0.000 0.273 37 S C 0.635 175.157 174.600 -0.129 0.000 1.148 37 S CA -0.517 57.626 58.200 -0.095 0.000 0.833 37 S CB 1.527 64.692 63.200 -0.057 0.000 1.130 37 S HN -0.053 nan 8.310 nan 0.000 0.470 38 A N 0.571 123.314 122.820 -0.129 0.000 2.024 38 A HA -0.044 4.275 4.320 -0.001 0.000 0.220 38 A C 1.734 179.271 177.584 -0.078 0.000 1.164 38 A CA 1.942 53.906 52.037 -0.121 0.000 0.643 38 A CB -1.016 17.933 19.000 -0.085 0.000 0.806 38 A HN 0.857 nan 8.150 nan 0.000 0.451 39 E N 0.284 120.448 120.200 -0.060 0.000 2.072 39 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 39 E C 1.547 178.125 176.600 -0.036 0.000 0.985 39 E CA 1.163 57.539 56.400 -0.041 0.000 0.801 39 E CB -0.203 29.478 29.700 -0.032 0.000 0.750 39 E HN 0.522 nan 8.360 nan 0.000 0.452 40 D N -0.045 120.334 120.400 -0.036 0.000 2.104 40 D HA -0.153 4.486 4.640 -0.001 0.000 0.194 40 D C 1.802 178.093 176.300 -0.015 0.000 0.994 40 D CA 0.694 54.685 54.000 -0.015 0.000 0.830 40 D CB -0.194 40.603 40.800 -0.006 0.000 0.959 40 D HN 0.068 nan 8.370 nan 0.000 0.452 41 L N 1.258 122.453 121.223 -0.045 0.000 2.027 41 L HA -0.135 4.204 4.340 -0.001 0.000 0.206 41 L C 1.465 178.324 176.870 -0.019 0.000 1.074 41 L CA 1.783 56.603 54.840 -0.032 0.000 0.745 41 L CB -0.864 41.147 42.059 -0.081 0.000 0.898 41 L HN -0.125 nan 8.230 nan 0.000 0.433 42 D N -0.238 120.144 120.400 -0.030 0.000 2.172 42 D HA -0.274 4.365 4.640 -0.001 0.000 0.196 42 D C 2.158 178.431 176.300 -0.045 0.000 0.999 42 D CA 1.646 55.628 54.000 -0.029 0.000 0.856 42 D CB -0.046 40.736 40.800 -0.030 0.000 0.934 42 D HN 0.445 nan 8.370 nan 0.000 0.453 43 K N 0.553 120.924 120.400 -0.048 0.000 2.057 43 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 43 K C 2.235 178.761 176.600 -0.123 0.000 1.050 43 K CA 0.759 57.002 56.287 -0.074 0.000 0.935 43 K CB -0.273 32.196 32.500 -0.052 0.000 0.715 43 K HN 0.095 nan 8.250 nan 0.000 0.439 44 L N 0.696 121.870 121.223 -0.082 0.000 2.079 44 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 44 L C 2.751 179.554 176.870 -0.110 0.000 1.081 44 L CA 1.391 56.174 54.840 -0.095 0.000 0.752 44 L CB -0.311 41.747 42.059 -0.000 0.000 0.896 44 L HN 0.210 nan 8.230 nan 0.000 0.433 45 R N -0.329 120.132 120.500 -0.065 0.000 2.066 45 R HA -0.097 4.243 4.340 -0.001 0.000 0.232 45 R C 2.125 178.371 176.300 -0.089 0.000 1.131 45 R CA 1.392 57.463 56.100 -0.050 0.000 0.955 45 R CB -0.260 30.030 30.300 -0.017 0.000 0.851 45 R HN 0.391 nan 8.270 nan 0.000 0.432 46 N N 0.743 119.379 118.700 -0.107 0.000 2.244 46 N HA -0.121 4.619 4.740 -0.001 0.000 0.183 46 N C 0.780 176.181 175.510 -0.182 0.000 1.016 46 N CA 1.122 54.103 53.050 -0.115 0.000 0.866 46 N CB -0.188 38.243 38.487 -0.094 0.000 0.980 46 N HN 0.168 nan 8.380 nan 0.000 0.430 47 D N -0.090 120.121 120.400 -0.315 0.000 2.371 47 D HA 0.066 4.706 4.640 -0.001 0.000 0.221 47 D C 1.022 177.041 176.300 -0.468 0.000 0.986 47 D CA 0.560 54.242 54.000 -0.530 0.000 0.899 47 D CB -0.246 39.943 40.800 -1.018 0.000 0.902 47 D HN 0.348 nan 8.370 nan 0.000 0.530 48 G N 0.519 109.174 108.800 -0.241 0.000 2.149 48 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.235 48 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.235 48 G C 0.405 175.396 174.900 0.151 0.000 1.018 48 G CA -0.096 44.976 45.100 -0.046 0.000 0.728 48 G HN 0.266 nan 8.290 nan 0.000 0.508 49 Y N -0.671 119.582 120.300 -0.077 0.000 2.462 49 Y HA 0.428 4.977 4.550 -0.001 0.000 0.261 49 Y C 1.497 177.337 175.900 -0.100 0.000 1.146 49 Y CA -0.582 57.459 58.100 -0.097 0.000 1.283 49 Y CB 0.363 38.749 38.460 -0.123 0.000 1.090 49 Y HN 0.334 nan 8.280 nan 0.000 0.526 50 L N 0.147 121.406 121.223 0.059 0.000 2.366 50 L HA 0.295 4.634 4.340 -0.001 0.000 0.266 50 L C 1.373 178.193 176.870 -0.084 0.000 1.010 50 L CA -0.182 54.663 54.840 0.008 0.000 0.879 50 L CB 1.462 43.549 42.059 0.047 0.000 1.228 50 L HN 0.024 nan 8.230 nan 0.000 0.439 51 M N 2.027 121.501 119.600 -0.209 0.000 2.143 51 M HA -0.191 4.289 4.480 -0.001 0.000 0.258 51 M C 0.379 176.232 176.300 -0.744 0.000 1.071 51 M CA 2.429 57.408 55.300 -0.534 0.000 1.088 51 M CB 0.125 32.237 32.600 -0.813 0.000 1.360 51 M HN 0.507 nan 8.290 nan 0.000 0.404 52 F N -0.163 119.804 119.950 0.027 0.000 2.698 52 F HA 0.267 4.793 4.527 -0.001 0.000 0.304 52 F C 0.394 176.212 175.800 0.030 0.000 1.108 52 F CA -0.554 57.460 58.000 0.024 0.000 1.263 52 F CB 0.299 39.311 39.000 0.019 0.000 1.013 52 F HN 0.169 nan 8.300 nan 0.000 0.532 53 Q N -0.719 119.147 119.800 0.109 0.000 2.466 53 Q HA -0.221 4.118 4.340 -0.001 0.000 0.248 53 Q C -0.524 175.550 176.000 0.122 0.000 0.791 53 Q CA 0.648 56.506 55.803 0.092 0.000 1.225 53 Q CB -2.333 26.458 28.738 0.087 0.000 1.418 53 Q HN 0.574 nan 8.270 nan 0.000 0.662 54 Q N -0.229 119.661 119.800 0.150 0.000 2.389 54 Q HA 0.726 5.066 4.340 -0.001 0.000 0.277 54 Q C -0.105 176.008 176.000 0.189 0.000 1.082 54 Q CA -0.615 55.290 55.803 0.170 0.000 0.810 54 Q CB 2.830 31.660 28.738 0.153 0.000 1.374 54 Q HN 0.147 nan 8.270 nan 0.000 0.422 55 V N -1.578 118.483 119.914 0.244 0.000 2.837 55 V HA 0.663 4.782 4.120 -0.001 0.000 0.310 55 V C -2.461 173.848 176.094 0.358 0.000 1.059 55 V CA -2.417 60.073 62.300 0.317 0.000 1.004 55 V CB 0.448 32.511 31.823 0.402 0.000 1.045 55 V HN 0.580 nan 8.190 nan 0.000 0.465 56 P HA 0.227 nan 4.420 nan 0.000 0.266 56 P C -0.604 176.819 177.300 0.205 0.000 1.195 56 P CA 0.156 63.415 63.100 0.265 0.000 0.768 56 P CB 0.229 31.956 31.700 0.045 0.000 0.838 57 M N 3.521 123.258 119.600 0.228 0.000 2.267 57 M HA 0.343 4.823 4.480 -0.001 0.000 0.289 57 M C -1.930 174.491 176.300 0.201 0.000 1.043 57 M CA -0.812 54.584 55.300 0.160 0.000 0.928 57 M CB 2.091 34.749 32.600 0.096 0.000 1.613 57 M HN -0.019 nan 8.290 nan 0.000 0.450 58 V N 4.622 124.606 119.914 0.116 0.000 2.444 58 V HA 0.377 4.497 4.120 -0.001 0.000 0.294 58 V C -0.302 175.827 176.094 0.060 0.000 1.022 58 V CA -0.734 61.630 62.300 0.107 0.000 0.850 58 V CB 1.913 33.760 31.823 0.039 0.000 0.992 58 V HN 0.770 nan 8.190 nan 0.000 0.426 59 E N 4.726 124.985 120.200 0.099 0.000 2.129 59 E HA 0.546 4.895 4.350 -0.001 0.000 0.283 59 E C -0.741 175.872 176.600 0.023 0.000 1.080 59 E CA -0.029 56.391 56.400 0.032 0.000 0.867 59 E CB 1.621 31.368 29.700 0.078 0.000 1.056 59 E HN 0.579 nan 8.360 nan 0.000 0.404 60 I N 2.571 123.127 120.570 -0.023 0.000 2.644 60 I HA 0.103 4.272 4.170 -0.001 0.000 0.291 60 I C -1.183 174.907 176.117 -0.044 0.000 1.180 60 I CA -0.489 60.813 61.300 0.004 0.000 1.040 60 I CB 1.535 39.561 38.000 0.043 0.000 1.255 60 I HN 0.382 nan 8.210 nan 0.000 0.422 61 D N 5.872 126.285 120.400 0.021 0.000 2.686 61 D HA -0.195 4.444 4.640 -0.001 0.000 0.235 61 D C 0.970 177.249 176.300 -0.036 0.000 1.160 61 D CA 1.681 55.691 54.000 0.017 0.000 0.645 61 D CB -1.142 39.702 40.800 0.074 0.000 1.039 61 D HN 1.258 nan 8.370 nan 0.000 0.423 62 G N -0.833 107.943 108.800 -0.039 0.000 2.203 62 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.263 62 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.263 62 G C 0.301 175.147 174.900 -0.090 0.000 1.012 62 G CA 0.899 45.965 45.100 -0.056 0.000 0.749 62 G HN 0.483 nan 8.290 nan 0.000 0.512 63 M N -0.980 118.548 119.600 -0.120 0.000 2.535 63 M HA 0.509 4.988 4.480 -0.001 0.000 0.314 63 M C -0.016 176.199 176.300 -0.143 0.000 1.153 63 M CA -0.669 54.542 55.300 -0.148 0.000 0.924 63 M CB 2.215 34.690 32.600 -0.209 0.000 1.710 63 M HN -0.009 nan 8.290 nan 0.000 0.451 64 K N 2.869 123.179 120.400 -0.150 0.000 2.263 64 K HA 0.624 4.944 4.320 -0.001 0.000 0.272 64 K C -1.424 175.114 176.600 -0.105 0.000 1.033 64 K CA -0.208 55.994 56.287 -0.142 0.000 0.884 64 K CB 1.073 33.446 32.500 -0.211 0.000 1.107 64 K HN 0.551 nan 8.250 nan 0.000 0.460 65 L N 4.093 125.272 121.223 -0.072 0.000 2.322 65 L HA 0.500 4.839 4.340 -0.001 0.000 0.281 65 L C 0.007 176.882 176.870 0.008 0.000 1.014 65 L CA -1.120 53.693 54.840 -0.046 0.000 0.815 65 L CB 1.505 43.523 42.059 -0.067 0.000 1.247 65 L HN 0.360 nan 8.230 nan 0.000 0.421 66 V N 0.026 119.961 119.914 0.036 0.000 3.234 66 V HA 0.612 4.731 4.120 -0.001 0.000 0.317 66 V C -0.742 175.425 176.094 0.121 0.000 1.147 66 V CA -0.751 61.605 62.300 0.093 0.000 1.037 66 V CB 1.647 33.542 31.823 0.119 0.000 1.148 66 V HN 0.827 nan 8.190 nan 0.000 0.455 67 Q N 0.189 120.071 119.800 0.135 0.000 2.667 67 Q HA -0.139 4.200 4.340 -0.001 0.000 0.210 67 Q C 0.983 177.013 176.000 0.051 0.000 1.417 67 Q CA 0.875 56.735 55.803 0.095 0.000 0.607 67 Q CB -1.559 27.246 28.738 0.112 0.000 0.739 67 Q HN 1.205 nan 8.270 nan 0.000 0.315 68 T N 2.040 116.606 114.554 0.019 0.000 2.649 68 T HA -0.268 4.081 4.350 -0.001 0.000 0.268 68 T C 1.710 176.405 174.700 -0.008 0.000 1.036 68 T CA 2.006 64.099 62.100 -0.012 0.000 1.157 68 T CB -0.010 68.829 68.868 -0.048 0.000 0.861 68 T HN 0.448 nan 8.240 nan 0.000 0.445 69 R N 0.724 121.222 120.500 -0.004 0.000 2.096 69 R HA 0.040 4.379 4.340 -0.001 0.000 0.235 69 R C 2.889 179.221 176.300 0.054 0.000 1.127 69 R CA 1.208 57.314 56.100 0.009 0.000 0.968 69 R CB -0.512 29.794 30.300 0.010 0.000 0.861 69 R HN 0.422 nan 8.270 nan 0.000 0.440 70 A N 1.253 124.112 122.820 0.065 0.000 1.902 70 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 70 A C 2.134 179.784 177.584 0.110 0.000 1.181 70 A CA 1.266 53.357 52.037 0.090 0.000 0.623 70 A CB -0.433 18.616 19.000 0.081 0.000 0.818 70 A HN 0.172 nan 8.150 nan 0.000 0.443 71 I N -0.459 120.160 120.570 0.082 0.000 2.202 71 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 71 I C 2.411 178.603 176.117 0.125 0.000 1.091 71 I CA 1.032 62.388 61.300 0.092 0.000 1.368 71 I CB -0.342 37.685 38.000 0.045 0.000 1.058 71 I HN 0.273 nan 8.210 nan 0.000 0.410 72 L N 0.555 121.821 121.223 0.072 0.000 2.046 72 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 72 L C 2.322 179.230 176.870 0.063 0.000 1.077 72 L CA 1.331 56.204 54.840 0.055 0.000 0.747 72 L CB -0.791 41.267 42.059 -0.003 0.000 0.896 72 L HN 0.338 nan 8.230 nan 0.000 0.432 73 N N -0.584 118.179 118.700 0.105 0.000 2.120 73 N HA -0.243 4.496 4.740 -0.001 0.000 0.188 73 N C 1.665 177.316 175.510 0.235 0.000 1.024 73 N CA 1.292 54.465 53.050 0.205 0.000 0.852 73 N CB -0.537 38.125 38.487 0.293 0.000 1.003 73 N HN 0.332 nan 8.380 nan 0.000 0.424 74 Y N 1.430 121.789 120.300 0.099 0.000 2.114 74 Y HA -0.057 4.492 4.550 -0.001 0.000 0.284 74 Y C 2.152 178.088 175.900 0.059 0.000 1.143 74 Y CA 1.339 59.480 58.100 0.067 0.000 1.135 74 Y CB -0.462 38.022 38.460 0.040 0.000 0.980 74 Y HN -0.055 nan 8.280 nan 0.000 0.499 75 I N 0.295 120.944 120.570 0.131 0.000 2.208 75 I HA -0.375 3.794 4.170 -0.001 0.000 0.245 75 I C 2.645 178.803 176.117 0.069 0.000 1.097 75 I CA 1.460 62.829 61.300 0.115 0.000 1.363 75 I CB -0.740 37.374 38.000 0.190 0.000 1.051 75 I HN 0.364 nan 8.210 nan 0.000 0.413 76 A N -0.326 122.511 122.820 0.029 0.000 1.898 76 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 76 A C 2.483 180.105 177.584 0.063 0.000 1.181 76 A CA 1.964 53.999 52.037 -0.002 0.000 0.620 76 A CB -0.689 18.177 19.000 -0.223 0.000 0.819 76 A HN 0.354 nan 8.150 nan 0.000 0.442 77 S N -0.489 115.273 115.700 0.104 0.000 2.348 77 S HA -0.172 4.298 4.470 -0.001 0.000 0.221 77 S C 2.028 176.511 174.600 -0.194 0.000 1.033 77 S CA 1.643 59.854 58.200 0.018 0.000 1.010 77 S CB -0.287 62.907 63.200 -0.011 0.000 0.891 77 S HN 0.643 nan 8.310 nan 0.000 0.442 78 K N -0.323 119.811 120.400 -0.444 0.000 2.218 78 K HA -0.145 4.174 4.320 -0.001 0.000 0.205 78 K C 0.556 176.752 176.600 -0.674 0.000 1.046 78 K CA 1.337 57.213 56.287 -0.686 0.000 0.933 78 K CB -0.096 31.765 32.500 -1.065 0.000 0.728 78 K HN 0.415 nan 8.250 nan 0.000 0.454 79 Y N 0.167 120.397 120.300 -0.117 0.000 2.584 79 Y HA 0.215 4.764 4.550 -0.000 0.000 0.254 79 Y C -0.337 175.524 175.900 -0.065 0.000 1.177 79 Y CA -0.441 57.611 58.100 -0.080 0.000 1.216 79 Y CB -0.103 38.313 38.460 -0.074 0.000 1.172 79 Y HN 0.149 nan 8.280 nan 0.000 0.529 80 N N 0.034 118.747 118.700 0.022 0.000 2.721 80 N HA -0.229 4.510 4.740 -0.001 0.000 0.249 80 N C -0.091 175.428 175.510 0.015 0.000 1.072 80 N CA 0.555 53.612 53.050 0.011 0.000 0.710 80 N CB -1.440 37.043 38.487 -0.007 0.000 0.993 80 N HN 0.362 nan 8.380 nan 0.000 0.547 81 L N -0.869 120.373 121.223 0.031 0.000 2.818 81 L HA 0.174 4.513 4.340 -0.001 0.000 0.243 81 L C 0.474 177.346 176.870 0.004 0.000 1.185 81 L CA 0.035 54.865 54.840 -0.017 0.000 0.988 81 L CB 0.120 42.150 42.059 -0.048 0.000 1.292 81 L HN 0.282 nan 8.230 nan 0.000 0.519 82 Y N 0.837 121.106 120.300 -0.052 0.000 2.660 82 Y HA 0.502 5.052 4.550 -0.001 0.000 0.254 82 Y C 0.906 176.774 175.900 -0.054 0.000 1.176 82 Y CA -0.621 57.451 58.100 -0.046 0.000 1.195 82 Y CB 0.381 38.818 38.460 -0.040 0.000 1.190 82 Y HN 0.127 nan 8.280 nan 0.000 0.535 83 G N 1.115 109.986 108.800 0.119 0.000 2.663 83 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.686 83 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.686 83 G C 0.476 175.373 174.900 -0.007 0.000 1.288 83 G CA -0.243 44.877 45.100 0.034 0.000 0.836 83 G HN 0.349 nan 8.290 nan 0.000 0.584 84 K N -0.595 119.789 120.400 -0.027 0.000 2.356 84 K HA 0.378 4.697 4.320 -0.001 0.000 0.195 84 K C 0.521 177.094 176.600 -0.044 0.000 1.037 84 K CA 1.312 57.578 56.287 -0.035 0.000 1.014 84 K CB 0.301 32.781 32.500 -0.034 0.000 0.815 84 K HN 0.856 nan 8.250 nan 0.000 0.507 85 D N -0.391 119.979 120.400 -0.050 0.000 2.677 85 D HA 0.082 4.721 4.640 -0.001 0.000 0.298 85 D C 0.808 177.063 176.300 -0.075 0.000 1.250 85 D CA -0.845 53.120 54.000 -0.058 0.000 0.888 85 D CB 0.316 41.091 40.800 -0.043 0.000 1.397 85 D HN 0.023 nan 8.370 nan 0.000 0.461 86 I N -2.420 118.104 120.570 -0.076 0.000 2.614 86 I HA -0.047 4.122 4.170 -0.001 0.000 0.258 86 I C 1.561 177.638 176.117 -0.067 0.000 1.189 86 I CA 0.638 61.885 61.300 -0.088 0.000 1.462 86 I CB -0.288 37.665 38.000 -0.078 0.000 1.092 86 I HN 0.167 nan 8.210 nan 0.000 0.442 87 K N 1.244 121.614 120.400 -0.048 0.000 2.116 87 K HA -0.045 4.275 4.320 -0.001 0.000 0.203 87 K C 2.028 178.602 176.600 -0.043 0.000 1.052 87 K CA 1.346 57.611 56.287 -0.036 0.000 0.952 87 K CB -0.072 32.414 32.500 -0.024 0.000 0.729 87 K HN 0.465 nan 8.250 nan 0.000 0.446 88 E N 1.005 121.179 120.200 -0.044 0.000 2.106 88 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 88 E C 1.971 178.547 176.600 -0.040 0.000 0.984 88 E CA 0.870 57.243 56.400 -0.045 0.000 0.806 88 E CB 0.044 29.724 29.700 -0.032 0.000 0.750 88 E HN 0.186 nan 8.360 nan 0.000 0.458 89 K N 1.119 121.495 120.400 -0.040 0.000 2.103 89 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 89 K C 2.096 178.697 176.600 0.002 0.000 1.048 89 K CA 1.276 57.546 56.287 -0.028 0.000 0.930 89 K CB -0.088 32.280 32.500 -0.219 0.000 0.716 89 K HN 0.071 nan 8.250 nan 0.000 0.444 90 A N 0.964 123.762 122.820 -0.036 0.000 1.902 90 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 90 A C 2.080 179.634 177.584 -0.050 0.000 1.181 90 A CA 1.288 53.312 52.037 -0.022 0.000 0.623 90 A CB -0.550 18.437 19.000 -0.022 0.000 0.818 90 A HN 0.314 nan 8.150 nan 0.000 0.443 91 L N -0.765 120.377 121.223 -0.134 0.000 2.093 91 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 91 L C 2.470 178.994 176.870 -0.577 0.000 1.085 91 L CA 1.045 55.660 54.840 -0.375 0.000 0.755 91 L CB -0.529 41.281 42.059 -0.414 0.000 0.904 91 L HN 0.358 nan 8.230 nan 0.000 0.435 92 I N -0.083 120.328 120.570 -0.266 0.000 2.127 92 I HA -0.321 3.849 4.170 -0.001 0.000 0.241 92 I C 2.206 178.351 176.117 0.046 0.000 1.075 92 I CA 1.375 62.618 61.300 -0.096 0.000 1.334 92 I CB -0.347 37.696 38.000 0.071 0.000 1.040 92 I HN 0.255 nan 8.210 nan 0.000 0.405 93 D N 0.311 120.782 120.400 0.118 0.000 2.117 93 D HA -0.229 4.410 4.640 -0.001 0.000 0.197 93 D C 2.091 178.480 176.300 0.148 0.000 0.987 93 D CA 1.340 55.434 54.000 0.156 0.000 0.829 93 D CB -0.217 40.676 40.800 0.156 0.000 0.961 93 D HN 0.313 nan 8.370 nan 0.000 0.460 94 M N -0.404 119.274 119.600 0.131 0.000 2.080 94 M HA -0.262 4.218 4.480 -0.001 0.000 0.260 94 M C 1.818 178.357 176.300 0.398 0.000 1.068 94 M CA 1.472 56.906 55.300 0.223 0.000 1.109 94 M CB -0.082 32.650 32.600 0.219 0.000 1.342 94 M HN -0.043 nan 8.290 nan 0.000 0.405 95 Y N 0.792 121.216 120.300 0.207 0.000 2.184 95 Y HA -0.122 4.427 4.550 -0.001 0.000 0.290 95 Y C 2.379 178.449 175.900 0.283 0.000 1.129 95 Y CA 1.320 59.622 58.100 0.337 0.000 1.144 95 Y CB -1.415 37.222 38.460 0.295 0.000 0.995 95 Y HN 0.484 nan 8.280 nan 0.000 0.513 96 I N -1.984 118.782 120.570 0.328 0.000 2.394 96 I HA -0.138 4.031 4.170 -0.001 0.000 0.251 96 I C 1.886 178.086 176.117 0.138 0.000 1.136 96 I CA 1.613 63.027 61.300 0.191 0.000 1.425 96 I CB -0.358 37.740 38.000 0.165 0.000 1.079 96 I HN -0.052 nan 8.210 nan 0.000 0.425 97 E N 1.905 122.203 120.200 0.164 0.000 2.106 97 E HA -0.092 4.258 4.350 -0.001 0.000 0.192 97 E C 2.363 179.060 176.600 0.161 0.000 0.984 97 E CA 1.394 57.870 56.400 0.126 0.000 0.806 97 E CB -0.593 29.181 29.700 0.123 0.000 0.750 97 E HN 0.683 nan 8.360 nan 0.000 0.458 98 G N 1.542 110.510 108.800 0.281 0.000 2.446 98 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 98 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 98 G C 1.764 176.815 174.900 0.251 0.000 1.168 98 G CA 0.869 46.205 45.100 0.392 0.000 0.771 98 G HN 0.224 nan 8.290 nan 0.000 0.551 99 I N 1.439 122.177 120.570 0.280 0.000 2.286 99 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 99 I C 3.201 179.290 176.117 -0.047 0.000 1.115 99 I CA 0.995 62.332 61.300 0.062 0.000 1.392 99 I CB -0.146 37.818 38.000 -0.059 0.000 1.065 99 I HN 0.239 nan 8.210 nan 0.000 0.418 100 A N 0.096 122.893 122.820 -0.039 0.000 2.014 100 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 100 A C 1.891 179.423 177.584 -0.087 0.000 1.163 100 A CA 1.560 53.553 52.037 -0.073 0.000 0.652 100 A CB -0.427 18.535 19.000 -0.064 0.000 0.808 100 A HN 0.302 nan 8.150 nan 0.000 0.449 101 D N -0.263 120.069 120.400 -0.112 0.000 2.084 101 D HA -0.123 4.516 4.640 -0.001 0.000 0.194 101 D C 1.788 177.942 176.300 -0.243 0.000 0.990 101 D CA 1.074 54.980 54.000 -0.158 0.000 0.826 101 D CB -0.309 40.387 40.800 -0.174 0.000 0.971 101 D HN 0.301 nan 8.370 nan 0.000 0.453 102 L N 0.631 121.617 121.223 -0.394 0.000 2.093 102 L HA 0.041 4.381 4.340 -0.001 0.000 0.208 102 L C 2.313 179.111 176.870 -0.119 0.000 1.085 102 L CA 1.601 56.266 54.840 -0.292 0.000 0.755 102 L CB -0.895 40.976 42.059 -0.312 0.000 0.904 102 L HN 0.072 nan 8.230 nan 0.000 0.435 103 G N -1.334 107.414 108.800 -0.086 0.000 2.440 103 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.218 103 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.218 103 G C 1.529 176.414 174.900 -0.026 0.000 1.154 103 G CA 0.967 46.053 45.100 -0.023 0.000 0.767 103 G HN 0.419 nan 8.290 nan 0.000 0.552 104 E N 0.170 120.339 120.200 -0.051 0.000 2.106 104 E HA -0.026 4.323 4.350 -0.001 0.000 0.192 104 E C 2.575 179.156 176.600 -0.031 0.000 0.984 104 E CA 0.883 57.257 56.400 -0.044 0.000 0.806 104 E CB -0.302 29.367 29.700 -0.053 0.000 0.750 104 E HN 0.477 nan 8.360 nan 0.000 0.458 105 M N -0.229 119.348 119.600 -0.038 0.000 2.065 105 M HA -0.165 4.314 4.480 -0.001 0.000 0.259 105 M C 2.225 178.517 176.300 -0.013 0.000 1.069 105 M CA 1.594 56.878 55.300 -0.026 0.000 1.110 105 M CB -0.352 32.226 32.600 -0.038 0.000 1.328 105 M HN 0.175 nan 8.290 nan 0.000 0.405 106 I N -0.205 120.356 120.570 -0.014 0.000 2.286 106 I HA -0.281 3.888 4.170 -0.001 0.000 0.248 106 I C 2.348 178.454 176.117 -0.018 0.000 1.115 106 I CA 0.792 62.085 61.300 -0.011 0.000 1.392 106 I CB -0.316 37.695 38.000 0.017 0.000 1.065 106 I HN 0.270 nan 8.210 nan 0.000 0.418 107 L N 0.585 121.808 121.223 -0.001 0.000 2.093 107 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 107 L C 2.198 179.161 176.870 0.154 0.000 1.085 107 L CA 1.832 56.696 54.840 0.039 0.000 0.755 107 L CB -0.474 41.594 42.059 0.016 0.000 0.904 107 L HN 0.146 nan 8.230 nan 0.000 0.435 108 L N -1.842 119.443 121.223 0.102 0.000 2.217 108 L HA -0.147 4.192 4.340 -0.001 0.000 0.211 108 L C 2.362 179.333 176.870 0.168 0.000 1.107 108 L CA 0.158 55.091 54.840 0.155 0.000 0.783 108 L CB -0.604 41.478 42.059 0.037 0.000 0.919 108 L HN 0.273 nan 8.230 nan 0.000 0.442 109 L N 1.401 122.659 121.223 0.059 0.000 2.011 109 L HA -0.204 4.136 4.340 -0.001 0.000 0.225 109 L C -0.453 176.384 176.870 -0.054 0.000 1.084 109 L CA 2.481 57.321 54.840 -0.000 0.000 0.791 109 L CB -1.647 40.396 42.059 -0.026 0.000 0.898 109 L HN 0.143 nan 8.230 nan 0.000 0.440 110 P HA -0.121 nan 4.420 nan 0.000 0.222 110 P C 1.106 178.189 177.300 -0.363 0.000 1.147 110 P CA 1.413 64.303 63.100 -0.349 0.000 0.790 110 P CB -0.151 31.184 31.700 -0.609 0.000 0.780 111 F N -0.920 119.020 119.950 -0.018 0.000 2.693 111 F HA 0.102 4.629 4.527 -0.001 0.000 0.303 111 F C 1.389 177.167 175.800 -0.037 0.000 1.097 111 F CA -0.121 57.858 58.000 -0.037 0.000 1.330 111 F CB -0.803 38.099 39.000 -0.163 0.000 1.067 111 F HN -0.169 nan 8.300 nan 0.000 0.565 112 T N -1.908 112.704 114.554 0.098 0.000 2.899 112 T HA 0.248 4.597 4.350 -0.001 0.000 0.284 112 T C 0.171 174.905 174.700 0.057 0.000 1.004 112 T CA -0.993 61.144 62.100 0.062 0.000 1.043 112 T CB 1.110 69.999 68.868 0.034 0.000 1.013 112 T HN -0.177 nan 8.240 nan 0.000 0.518 113 Q N 1.781 121.611 119.800 0.050 0.000 2.330 113 Q HA 0.164 4.503 4.340 -0.001 0.000 0.279 113 Q C -1.616 174.403 176.000 0.032 0.000 1.024 113 Q CA -2.125 53.707 55.803 0.049 0.000 0.900 113 Q CB 0.800 29.564 28.738 0.042 0.000 1.221 113 Q HN 0.486 nan 8.270 nan 0.000 0.396 114 P HA -0.201 nan 4.420 nan 0.000 0.218 114 P C 0.897 178.206 177.300 0.014 0.000 1.146 114 P CA 1.318 64.429 63.100 0.018 0.000 0.813 114 P CB 0.299 32.010 31.700 0.019 0.000 0.778 115 E N 0.051 120.261 120.200 0.016 0.000 2.358 115 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 115 E C 1.326 177.933 176.600 0.011 0.000 1.010 115 E CA 1.037 57.444 56.400 0.013 0.000 0.856 115 E CB -0.608 29.101 29.700 0.014 0.000 0.795 115 E HN 0.372 nan 8.360 nan 0.000 0.504 116 E N 0.441 120.648 120.200 0.012 0.000 2.460 116 E HA 0.043 4.392 4.350 -0.001 0.000 0.200 116 E C 1.833 178.437 176.600 0.007 0.000 1.011 116 E CA -0.119 56.287 56.400 0.010 0.000 0.912 116 E CB 0.277 29.985 29.700 0.012 0.000 0.953 116 E HN 0.338 nan 8.360 nan 0.000 0.494 117 Q N 0.715 120.518 119.800 0.005 0.000 2.170 117 Q HA -0.165 4.174 4.340 -0.001 0.000 0.203 117 Q C 1.246 177.244 176.000 -0.002 0.000 0.976 117 Q CA 1.045 56.848 55.803 0.000 0.000 0.858 117 Q CB 0.097 28.832 28.738 -0.003 0.000 0.907 117 Q HN 0.195 nan 8.270 nan 0.000 0.433 118 D N 0.499 120.899 120.400 -0.000 0.000 2.097 118 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 118 D C 1.765 178.065 176.300 -0.001 0.000 0.984 118 D CA 1.380 55.379 54.000 -0.001 0.000 0.826 118 D CB -0.138 40.662 40.800 0.001 0.000 0.973 118 D HN 0.237 nan 8.370 nan 0.000 0.460 119 A N 1.151 123.972 122.820 0.000 0.000 1.930 119 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 119 A C 2.038 179.622 177.584 -0.001 0.000 1.175 119 A CA 1.106 53.143 52.037 0.000 0.000 0.627 119 A CB -0.189 18.812 19.000 0.002 0.000 0.815 119 A HN -0.003 nan 8.150 nan 0.000 0.443 120 K N -0.468 119.932 120.400 -0.001 0.000 2.032 120 K HA -0.147 4.172 4.320 -0.001 0.000 0.209 120 K C 1.896 178.492 176.600 -0.006 0.000 1.048 120 K CA 1.388 57.674 56.287 -0.002 0.000 0.927 120 K CB -0.860 31.640 32.500 -0.001 0.000 0.712 120 K HN 0.466 nan 8.250 nan 0.000 0.441 121 L N 1.178 122.397 121.223 -0.007 0.000 2.046 121 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 121 L C 2.243 179.107 176.870 -0.010 0.000 1.077 121 L CA 1.917 56.751 54.840 -0.010 0.000 0.747 121 L CB -0.815 41.240 42.059 -0.008 0.000 0.896 121 L HN 0.161 nan 8.230 nan 0.000 0.432 122 A N -0.347 122.469 122.820 -0.007 0.000 1.873 122 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 122 A C 2.155 179.735 177.584 -0.007 0.000 1.193 122 A CA 2.145 54.178 52.037 -0.006 0.000 0.629 122 A CB -0.998 18.000 19.000 -0.003 0.000 0.826 122 A HN 0.430 nan 8.150 nan 0.000 0.447 123 L N -0.371 120.849 121.223 -0.005 0.000 2.012 123 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 123 L C 2.521 179.387 176.870 -0.007 0.000 1.073 123 L CA 1.716 56.555 54.840 -0.001 0.000 0.748 123 L CB -1.338 40.722 42.059 0.002 0.000 0.891 123 L HN 0.438 nan 8.230 nan 0.000 0.431 124 I N -0.903 119.656 120.570 -0.018 0.000 2.208 124 I HA -0.357 3.812 4.170 -0.001 0.000 0.245 124 I C 2.603 178.685 176.117 -0.059 0.000 1.097 124 I CA 1.086 62.364 61.300 -0.037 0.000 1.363 124 I CB -0.247 37.732 38.000 -0.036 0.000 1.051 124 I HN 0.352 nan 8.210 nan 0.000 0.413 125 Q N 0.602 120.375 119.800 -0.045 0.000 2.030 125 Q HA -0.277 4.062 4.340 -0.001 0.000 0.204 125 Q C 2.157 178.128 176.000 -0.048 0.000 0.986 125 Q CA 2.253 58.024 55.803 -0.053 0.000 0.843 125 Q CB -0.193 28.529 28.738 -0.027 0.000 0.904 125 Q HN 0.656 nan 8.270 nan 0.000 0.420 126 E N 0.386 120.572 120.200 -0.022 0.000 2.051 126 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 126 E C 1.804 178.402 176.600 -0.003 0.000 0.991 126 E CA 0.949 57.344 56.400 -0.008 0.000 0.799 126 E CB -0.085 29.615 29.700 -0.000 0.000 0.748 126 E HN -0.004 nan 8.360 nan 0.000 0.449 127 K N 0.543 120.951 120.400 0.013 0.000 2.057 127 K HA -0.048 4.271 4.320 -0.001 0.000 0.207 127 K C 2.325 178.968 176.600 0.073 0.000 1.049 127 K CA 1.671 58.006 56.287 0.081 0.000 0.931 127 K CB -0.667 31.930 32.500 0.162 0.000 0.714 127 K HN 0.251 nan 8.250 nan 0.000 0.440 128 T N 1.394 115.899 114.554 -0.082 0.000 2.595 128 T HA -0.180 4.169 4.350 -0.001 0.000 0.264 128 T C 2.019 176.522 174.700 -0.329 0.000 1.058 128 T CA 1.821 63.702 62.100 -0.365 0.000 1.166 128 T CB -0.124 68.358 68.868 -0.644 0.000 0.863 128 T HN 0.271 nan 8.240 nan 0.000 0.415 129 K N 0.572 120.884 120.400 -0.147 0.000 2.057 129 K HA -0.048 4.271 4.320 -0.001 0.000 0.206 129 K C 1.837 178.535 176.600 0.163 0.000 1.050 129 K CA 1.216 57.566 56.287 0.106 0.000 0.935 129 K CB 0.045 32.623 32.500 0.129 0.000 0.715 129 K HN 0.147 nan 8.250 nan 0.000 0.439 130 N N -0.372 118.362 118.700 0.056 0.000 2.405 130 N HA -0.009 4.731 4.740 -0.001 0.000 0.175 130 N C 1.359 176.859 175.510 -0.016 0.000 1.051 130 N CA 0.591 53.663 53.050 0.036 0.000 0.899 130 N CB 0.478 38.971 38.487 0.010 0.000 1.000 130 N HN 0.185 nan 8.380 nan 0.000 0.451 131 R N -1.290 119.175 120.500 -0.058 0.000 2.789 131 R HA 0.209 4.548 4.340 -0.001 0.000 0.166 131 R C 1.330 177.453 176.300 -0.296 0.000 0.957 131 R CA 0.068 56.040 56.100 -0.215 0.000 1.084 131 R CB -0.178 29.928 30.300 -0.325 0.000 1.312 131 R HN -0.070 nan 8.270 nan 0.000 0.546 132 Y N -0.174 120.069 120.300 -0.094 0.000 2.184 132 Y HA -0.048 4.501 4.550 -0.001 0.000 0.290 132 Y C 1.940 177.822 175.900 -0.029 0.000 1.129 132 Y CA 1.231 59.275 58.100 -0.094 0.000 1.144 132 Y CB -0.134 38.361 38.460 0.059 0.000 0.995 132 Y HN 0.063 nan 8.280 nan 0.000 0.513 133 F N -0.099 119.741 119.950 -0.184 0.000 2.134 133 F HA -0.091 4.435 4.527 -0.002 0.000 0.299 133 F C -0.472 175.005 175.800 -0.539 0.000 1.097 133 F CA 0.456 58.133 58.000 -0.537 0.000 1.264 133 F CB -2.337 35.893 39.000 -1.282 0.000 1.001 133 F HN 0.033 nan 8.300 nan 0.000 0.479 134 P HA -0.228 nan 4.420 nan 0.000 0.216 134 P C 1.656 178.891 177.300 -0.109 0.000 1.157 134 P CA 2.589 65.711 63.100 0.038 0.000 0.880 134 P CB -0.187 31.544 31.700 0.051 0.000 0.791 135 A N -1.669 120.985 122.820 -0.276 0.000 1.908 135 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 135 A C 1.900 179.200 177.584 -0.473 0.000 1.181 135 A CA 1.720 53.486 52.037 -0.451 0.000 0.627 135 A CB -1.699 16.884 19.000 -0.694 0.000 0.818 135 A HN 0.095 nan 8.150 nan 0.000 0.445 136 F N -0.626 119.221 119.950 -0.172 0.000 2.219 136 F HA 0.059 4.585 4.527 -0.001 0.000 0.294 136 F C 2.227 177.908 175.800 -0.198 0.000 1.086 136 F CA 1.102 58.964 58.000 -0.230 0.000 1.330 136 F CB -0.897 37.971 39.000 -0.220 0.000 1.047 136 F HN 0.254 nan 8.300 nan 0.000 0.495 137 E N 1.186 121.385 120.200 -0.001 0.000 2.108 137 E HA -0.299 4.050 4.350 -0.001 0.000 0.203 137 E C 2.191 178.777 176.600 -0.024 0.000 1.022 137 E CA 2.011 58.420 56.400 0.015 0.000 0.823 137 E CB -0.249 29.541 29.700 0.150 0.000 0.744 137 E HN 0.289 nan 8.360 nan 0.000 0.456 138 K N -0.491 119.879 120.400 -0.051 0.000 2.044 138 K HA -0.170 4.149 4.320 -0.001 0.000 0.210 138 K C 2.035 178.557 176.600 -0.131 0.000 1.049 138 K CA 1.669 57.908 56.287 -0.079 0.000 0.927 138 K CB -0.210 32.235 32.500 -0.092 0.000 0.713 138 K HN 0.092 nan 8.250 nan 0.000 0.443 139 V N 1.600 121.412 119.914 -0.170 0.000 2.287 139 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 139 V C 2.325 178.134 176.094 -0.474 0.000 1.053 139 V CA 1.832 63.993 62.300 -0.232 0.000 1.027 139 V CB -0.370 31.328 31.823 -0.208 0.000 0.646 139 V HN 0.327 nan 8.190 nan 0.000 0.447 140 L N -0.379 120.660 121.223 -0.307 0.000 2.046 140 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 140 L C 2.572 179.300 176.870 -0.238 0.000 1.077 140 L CA 1.913 56.581 54.840 -0.286 0.000 0.747 140 L CB -0.635 41.389 42.059 -0.057 0.000 0.896 140 L HN 0.287 nan 8.230 nan 0.000 0.432 141 K N -0.169 120.143 120.400 -0.146 0.000 2.026 141 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 141 K C 2.283 178.837 176.600 -0.077 0.000 1.048 141 K CA 1.671 57.913 56.287 -0.075 0.000 0.929 141 K CB 0.026 32.502 32.500 -0.040 0.000 0.713 141 K HN 0.143 nan 8.250 nan 0.000 0.439 142 S N 0.211 115.838 115.700 -0.122 0.000 2.368 142 S HA -0.167 4.303 4.470 -0.001 0.000 0.225 142 S C 1.679 176.279 174.600 0.000 0.000 1.030 142 S CA 1.788 59.950 58.200 -0.064 0.000 0.999 142 S CB -0.416 62.749 63.200 -0.058 0.000 0.844 142 S HN 0.630 nan 8.310 nan 0.000 0.459 143 H N -0.923 118.175 119.070 0.048 0.000 2.547 143 H HA 0.418 4.973 4.556 -0.001 0.000 0.272 143 H C 1.450 176.802 175.328 0.040 0.000 0.971 143 H CA 0.538 56.617 56.048 0.051 0.000 1.245 143 H CB -0.865 28.940 29.762 0.072 0.000 1.440 143 H HN 0.322 nan 8.280 nan 0.000 0.540 144 G N 0.171 109.157 108.800 0.309 0.000 2.168 144 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.263 144 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.263 144 G C 0.033 175.057 174.900 0.206 0.000 0.977 144 G CA 0.502 45.719 45.100 0.196 0.000 0.659 144 G HN 0.630 nan 8.290 nan 0.000 0.533 145 Q N -0.553 119.448 119.800 0.336 0.000 2.212 145 Q HA 0.487 4.826 4.340 -0.001 0.000 0.238 145 Q C 0.405 176.428 176.000 0.038 0.000 0.955 145 Q CA -0.626 55.205 55.803 0.047 0.000 0.906 145 Q CB 0.724 29.332 28.738 -0.216 0.000 1.215 145 Q HN 0.069 nan 8.270 nan 0.000 0.478 146 D N -0.514 119.834 120.400 -0.086 0.000 2.363 146 D HA 0.010 4.649 4.640 -0.001 0.000 0.220 146 D C -0.684 175.298 176.300 -0.529 0.000 0.994 146 D CA 1.047 54.860 54.000 -0.312 0.000 0.890 146 D CB 0.248 40.764 40.800 -0.473 0.000 0.906 146 D HN 0.278 nan 8.370 nan 0.000 0.530 147 Y N -1.015 119.296 120.300 0.018 0.000 2.545 147 Y HA 0.303 4.852 4.550 -0.002 0.000 0.348 147 Y C 1.092 177.040 175.900 0.081 0.000 1.002 147 Y CA -0.892 57.221 58.100 0.022 0.000 1.039 147 Y CB 1.321 39.769 38.460 -0.019 0.000 1.271 147 Y HN -0.360 nan 8.280 nan 0.000 0.467 148 L N 0.730 122.140 121.223 0.312 0.000 2.046 148 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 148 L C -0.228 176.900 176.870 0.430 0.000 1.077 148 L CA 1.091 56.177 54.840 0.411 0.000 0.747 148 L CB -0.148 42.130 42.059 0.366 0.000 0.896 148 L HN 0.310 nan 8.230 nan 0.000 0.432 149 V N -1.385 118.657 119.914 0.214 0.000 2.760 149 V HA 0.527 4.646 4.120 -0.001 0.000 0.309 149 V C 0.647 176.750 176.094 0.014 0.000 1.077 149 V CA -0.241 62.116 62.300 0.095 0.000 0.910 149 V CB 1.425 33.251 31.823 0.005 0.000 1.008 149 V HN 0.336 nan 8.190 nan 0.000 0.424 150 G N 3.950 112.741 108.800 -0.015 0.000 2.175 150 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.265 150 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.265 150 G C 0.618 175.492 174.900 -0.044 0.000 0.979 150 G CA 1.031 46.111 45.100 -0.034 0.000 0.663 150 G HN 1.565 nan 8.290 nan 0.000 0.533 151 N N -1.324 117.352 118.700 -0.040 0.000 2.725 151 N HA -0.189 4.551 4.740 -0.001 0.000 0.249 151 N C 0.005 175.523 175.510 0.013 0.000 1.103 151 N CA 2.322 55.384 53.050 0.019 0.000 0.707 151 N CB -0.739 37.745 38.487 -0.004 0.000 1.043 151 N HN 1.061 nan 8.380 nan 0.000 0.553 152 K N -0.091 120.216 120.400 -0.155 0.000 2.546 152 K HA 0.348 4.667 4.320 -0.001 0.000 0.264 152 K C -0.980 175.192 176.600 -0.714 0.000 0.937 152 K CA -0.892 55.107 56.287 -0.480 0.000 0.833 152 K CB 1.094 33.448 32.500 -0.244 0.000 1.378 152 K HN 0.059 nan 8.250 nan 0.000 0.432 153 L N 2.949 123.511 121.223 -1.101 0.000 2.540 153 L HA 0.157 4.497 4.340 -0.001 0.000 0.276 153 L C -0.420 176.292 176.870 -0.264 0.000 1.212 153 L CA 1.146 55.583 54.840 -0.671 0.000 0.893 153 L CB 0.485 42.279 42.059 -0.441 0.000 1.138 153 L HN 0.714 nan 8.230 nan 0.000 0.491 154 S N 4.141 119.764 115.700 -0.129 0.000 2.732 154 S HA 0.545 5.014 4.470 -0.001 0.000 0.293 154 S C 0.806 175.317 174.600 -0.148 0.000 1.159 154 S CA -0.381 57.754 58.200 -0.108 0.000 0.847 154 S CB 1.207 64.367 63.200 -0.067 0.000 1.169 154 S HN 0.824 nan 8.310 nan 0.000 0.501 155 R N 0.184 120.551 120.500 -0.222 0.000 2.159 155 R HA -0.013 4.327 4.340 -0.001 0.000 0.237 155 R C 1.956 177.937 176.300 -0.531 0.000 1.131 155 R CA 1.495 57.327 56.100 -0.447 0.000 0.982 155 R CB -1.154 28.880 30.300 -0.443 0.000 0.868 155 R HN 0.638 nan 8.270 nan 0.000 0.453 156 A N 2.146 124.838 122.820 -0.213 0.000 1.902 156 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 156 A C 1.679 179.200 177.584 -0.106 0.000 1.181 156 A CA 1.725 53.718 52.037 -0.074 0.000 0.623 156 A CB -0.414 18.630 19.000 0.073 0.000 0.818 156 A HN 0.393 nan 8.150 nan 0.000 0.443 157 D N 0.088 120.446 120.400 -0.070 0.000 2.144 157 D HA -0.132 4.508 4.640 -0.001 0.000 0.199 157 D C 1.906 178.150 176.300 -0.093 0.000 0.984 157 D CA 1.256 55.236 54.000 -0.033 0.000 0.834 157 D CB -0.203 40.650 40.800 0.088 0.000 0.955 157 D HN 0.376 nan 8.370 nan 0.000 0.465 158 I N 1.183 121.652 120.570 -0.168 0.000 2.233 158 I HA -0.176 3.993 4.170 -0.001 0.000 0.243 158 I C 2.314 178.292 176.117 -0.232 0.000 1.093 158 I CA 1.157 62.367 61.300 -0.151 0.000 1.380 158 I CB -1.344 36.550 38.000 -0.178 0.000 1.067 158 I HN 0.070 nan 8.210 nan 0.000 0.413 159 H N 0.551 119.509 119.070 -0.186 0.000 2.353 159 H HA -0.113 4.442 4.556 -0.001 0.000 0.300 159 H C 2.141 177.279 175.328 -0.317 0.000 1.090 159 H CA 1.111 57.006 56.048 -0.255 0.000 1.327 159 H CB -0.581 29.074 29.762 -0.178 0.000 1.383 159 H HN 0.174 nan 8.280 nan 0.000 0.508 160 L N 0.643 121.752 121.223 -0.190 0.000 1.994 160 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 160 L C 2.410 179.115 176.870 -0.274 0.000 1.071 160 L CA 1.222 55.885 54.840 -0.295 0.000 0.745 160 L CB -0.905 40.918 42.059 -0.393 0.000 0.892 160 L HN -0.007 nan 8.230 nan 0.000 0.431 161 V N 0.110 119.890 119.914 -0.222 0.000 2.343 161 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 161 V C 2.625 178.571 176.094 -0.246 0.000 1.051 161 V CA 1.923 64.144 62.300 -0.131 0.000 1.036 161 V CB -0.750 31.087 31.823 0.024 0.000 0.654 161 V HN 0.633 nan 8.190 nan 0.000 0.451 162 E N 0.039 119.799 120.200 -0.733 0.000 2.070 162 E HA -0.301 4.049 4.350 -0.001 0.000 0.197 162 E C 2.211 178.214 176.600 -0.995 0.000 1.004 162 E CA 1.918 57.485 56.400 -1.389 0.000 0.805 162 E CB -0.184 28.432 29.700 -1.807 0.000 0.744 162 E HN 0.469 nan 8.360 nan 0.000 0.451 163 L N 0.963 121.837 121.223 -0.581 0.000 2.083 163 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 163 L C 2.259 179.051 176.870 -0.131 0.000 1.083 163 L CA 1.425 56.085 54.840 -0.301 0.000 0.752 163 L CB -0.304 41.688 42.059 -0.112 0.000 0.899 163 L HN 0.229 nan 8.230 nan 0.000 0.433 164 L N -1.927 119.217 121.223 -0.131 0.000 2.083 164 L HA -0.260 4.080 4.340 -0.001 0.000 0.209 164 L C 2.402 179.222 176.870 -0.082 0.000 1.083 164 L CA 1.359 56.161 54.840 -0.063 0.000 0.752 164 L CB -0.739 41.219 42.059 -0.169 0.000 0.899 164 L HN 0.283 nan 8.230 nan 0.000 0.433 165 Y N -1.384 118.827 120.300 -0.149 0.000 2.242 165 Y HA -0.250 4.299 4.550 -0.002 0.000 0.291 165 Y C 2.431 178.393 175.900 0.104 0.000 1.137 165 Y CA 1.403 59.485 58.100 -0.029 0.000 1.181 165 Y CB -0.247 38.205 38.460 -0.013 0.000 0.989 165 Y HN 0.079 nan 8.280 nan 0.000 0.527 166 Y N -1.858 118.544 120.300 0.171 0.000 2.263 166 Y HA -0.130 4.419 4.550 -0.002 0.000 0.292 166 Y C 2.429 178.376 175.900 0.078 0.000 1.130 166 Y CA 0.209 58.375 58.100 0.110 0.000 1.179 166 Y CB -1.248 37.250 38.460 0.064 0.000 0.998 166 Y HN -0.120 nan 8.280 nan 0.000 0.532 167 V N 0.265 120.315 119.914 0.227 0.000 2.515 167 V HA -0.252 3.868 4.120 -0.001 0.000 0.250 167 V C 2.307 178.477 176.094 0.125 0.000 1.058 167 V CA 1.930 64.325 62.300 0.158 0.000 1.064 167 V CB -0.561 31.383 31.823 0.201 0.000 0.675 167 V HN 0.340 nan 8.190 nan 0.000 0.461 168 E N 1.363 121.631 120.200 0.113 0.000 2.058 168 E HA -0.294 4.055 4.350 -0.001 0.000 0.194 168 E C 2.067 178.719 176.600 0.087 0.000 0.997 168 E CA 2.091 58.536 56.400 0.075 0.000 0.801 168 E CB -0.200 29.507 29.700 0.011 0.000 0.746 168 E HN 0.818 nan 8.360 nan 0.000 0.450 169 E N 0.477 120.750 120.200 0.121 0.000 2.150 169 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 169 E C 2.270 178.915 176.600 0.075 0.000 0.985 169 E CA 1.126 57.589 56.400 0.105 0.000 0.814 169 E CB -0.262 29.518 29.700 0.133 0.000 0.752 169 E HN 0.330 nan 8.360 nan 0.000 0.466 170 L N 0.205 121.474 121.223 0.077 0.000 2.131 170 L HA 0.041 4.381 4.340 -0.001 0.000 0.206 170 L C 0.553 177.444 176.870 0.035 0.000 1.087 170 L CA 0.626 55.494 54.840 0.046 0.000 0.767 170 L CB 0.258 42.342 42.059 0.042 0.000 0.917 170 L HN 0.154 nan 8.230 nan 0.000 0.441 171 D N -1.459 118.967 120.400 0.044 0.000 2.266 171 D HA 0.007 4.647 4.640 -0.001 0.000 0.218 171 D C 0.675 177.007 176.300 0.053 0.000 1.311 171 D CA 0.188 54.210 54.000 0.037 0.000 0.918 171 D CB 0.852 41.664 40.800 0.020 0.000 1.530 171 D HN -0.003 nan 8.370 nan 0.000 0.514 172 S N 1.004 116.736 115.700 0.053 0.000 2.469 172 S HA -0.171 4.298 4.470 -0.001 0.000 0.238 172 S C 1.868 176.511 174.600 0.072 0.000 0.998 172 S CA 1.300 59.536 58.200 0.060 0.000 0.957 172 S CB -0.156 63.070 63.200 0.043 0.000 0.764 172 S HN 0.418 nan 8.310 nan 0.000 0.514 173 S N 2.365 118.104 115.700 0.064 0.000 2.406 173 S HA 0.092 4.562 4.470 -0.001 0.000 0.228 173 S C 1.830 176.499 174.600 0.116 0.000 1.020 173 S CA 0.522 58.763 58.200 0.069 0.000 0.965 173 S CB -0.913 62.313 63.200 0.043 0.000 0.798 173 S HN 0.504 nan 8.310 nan 0.000 0.488 174 L N 0.640 121.934 121.223 0.118 0.000 2.103 174 L HA -0.103 4.236 4.340 -0.001 0.000 0.215 174 L C 2.557 179.671 176.870 0.405 0.000 1.080 174 L CA 1.770 56.699 54.840 0.147 0.000 0.764 174 L CB -0.489 41.561 42.059 -0.016 0.000 0.890 174 L HN 0.398 nan 8.230 nan 0.000 0.435 175 I N -0.622 120.226 120.570 0.464 0.000 3.428 175 I HA -0.174 3.995 4.170 -0.001 0.000 0.286 175 I C 2.477 178.839 176.117 0.408 0.000 1.287 175 I CA 0.637 62.309 61.300 0.620 0.000 1.396 175 I CB 0.111 38.323 38.000 0.353 0.000 1.062 175 I HN 0.318 nan 8.210 nan 0.000 0.471 176 S N 0.272 116.103 115.700 0.218 0.000 2.383 176 S HA -0.205 4.264 4.470 -0.001 0.000 0.229 176 S C 1.857 176.441 174.600 -0.026 0.000 1.030 176 S CA 1.455 59.700 58.200 0.075 0.000 1.002 176 S CB -0.804 62.418 63.200 0.036 0.000 0.829 176 S HN 0.583 nan 8.310 nan 0.000 0.467 177 S N 0.031 115.618 115.700 -0.187 0.000 2.743 177 S HA 0.368 4.837 4.470 -0.001 0.000 0.230 177 S C -0.371 173.824 174.600 -0.675 0.000 0.950 177 S CA -0.882 57.046 58.200 -0.453 0.000 0.976 177 S CB -0.875 61.988 63.200 -0.562 0.000 0.779 177 S HN 0.408 nan 8.310 nan 0.000 0.487 178 F N 1.666 121.645 119.950 0.048 0.000 2.660 178 F HA 0.435 4.961 4.527 -0.002 0.000 0.352 178 F C -1.920 173.865 175.800 -0.025 0.000 1.257 178 F CA -2.383 55.627 58.000 0.017 0.000 1.200 178 F CB 1.492 40.511 39.000 0.031 0.000 1.473 178 F HN -0.010 nan 8.300 nan 0.000 0.561 179 P HA -0.168 nan 4.420 nan 0.000 0.216 179 P C 1.645 178.958 177.300 0.022 0.000 1.150 179 P CA 1.496 64.615 63.100 0.033 0.000 0.837 179 P CB 0.644 32.350 31.700 0.010 0.000 0.786 180 L N -1.343 119.898 121.223 0.030 0.000 2.131 180 L HA -0.059 4.280 4.340 -0.001 0.000 0.206 180 L C 2.837 179.689 176.870 -0.030 0.000 1.087 180 L CA 0.827 55.668 54.840 0.001 0.000 0.767 180 L CB -0.849 41.213 42.059 0.005 0.000 0.917 180 L HN -0.119 nan 8.230 nan 0.000 0.441 181 L N -0.145 121.052 121.223 -0.044 0.000 2.042 181 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 181 L C 2.672 179.469 176.870 -0.120 0.000 1.076 181 L CA 1.459 56.212 54.840 -0.145 0.000 0.749 181 L CB -0.489 41.387 42.059 -0.305 0.000 0.893 181 L HN 0.260 nan 8.230 nan 0.000 0.432 182 K N -0.035 120.330 120.400 -0.058 0.000 2.063 182 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 182 K C 2.168 178.740 176.600 -0.047 0.000 1.048 182 K CA 1.556 57.815 56.287 -0.047 0.000 0.928 182 K CB -0.243 32.251 32.500 -0.011 0.000 0.713 182 K HN 0.302 nan 8.250 nan 0.000 0.442 183 A N 1.228 124.025 122.820 -0.038 0.000 1.968 183 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 183 A C 2.080 179.635 177.584 -0.048 0.000 1.169 183 A CA 0.737 52.752 52.037 -0.035 0.000 0.638 183 A CB -0.378 18.604 19.000 -0.029 0.000 0.812 183 A HN 0.221 nan 8.150 nan 0.000 0.446 184 L N 0.207 121.393 121.223 -0.062 0.000 2.017 184 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 184 L C 2.300 179.146 176.870 -0.039 0.000 1.073 184 L CA 2.665 57.463 54.840 -0.069 0.000 0.745 184 L CB -0.493 41.517 42.059 -0.081 0.000 0.894 184 L HN 0.448 nan 8.230 nan 0.000 0.432 185 K N -1.314 119.058 120.400 -0.048 0.000 2.020 185 K HA -0.206 4.114 4.320 -0.001 0.000 0.212 185 K C 1.884 178.511 176.600 0.045 0.000 1.050 185 K CA 2.238 58.518 56.287 -0.012 0.000 0.929 185 K CB -0.335 32.102 32.500 -0.106 0.000 0.714 185 K HN 0.446 nan 8.250 nan 0.000 0.443 186 T N 0.850 115.410 114.554 0.011 0.000 2.652 186 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 186 T C 1.903 176.626 174.700 0.038 0.000 1.039 186 T CA 1.450 63.569 62.100 0.031 0.000 1.153 186 T CB -0.238 68.634 68.868 0.008 0.000 0.863 186 T HN 0.311 nan 8.240 nan 0.000 0.428 187 R N 0.256 120.759 120.500 0.005 0.000 2.083 187 R HA -0.045 4.294 4.340 -0.001 0.000 0.237 187 R C 2.461 178.779 176.300 0.031 0.000 1.137 187 R CA 1.213 57.307 56.100 -0.009 0.000 0.951 187 R CB -0.461 29.791 30.300 -0.080 0.000 0.851 187 R HN 0.329 nan 8.270 nan 0.000 0.434 188 I N 0.583 121.184 120.570 0.052 0.000 2.252 188 I HA -0.181 3.989 4.170 -0.001 0.000 0.245 188 I C 2.100 178.302 176.117 0.141 0.000 1.102 188 I CA 1.327 62.692 61.300 0.110 0.000 1.385 188 I CB -1.086 36.987 38.000 0.121 0.000 1.064 188 I HN 0.057 nan 8.210 nan 0.000 0.414 189 S N 1.366 117.166 115.700 0.167 0.000 2.442 189 S HA -0.133 4.336 4.470 -0.001 0.000 0.236 189 S C 1.566 176.232 174.600 0.111 0.000 1.007 189 S CA 1.017 59.328 58.200 0.184 0.000 0.965 189 S CB -0.261 63.091 63.200 0.255 0.000 0.773 189 S HN 0.467 nan 8.310 nan 0.000 0.504 190 N N 0.856 119.608 118.700 0.087 0.000 2.424 190 N HA 0.182 4.921 4.740 -0.001 0.000 0.178 190 N C 0.073 175.615 175.510 0.054 0.000 1.060 190 N CA 0.096 53.183 53.050 0.060 0.000 0.901 190 N CB -0.272 38.242 38.487 0.046 0.000 0.979 190 N HN 0.371 nan 8.380 nan 0.000 0.451 191 L N 1.882 123.146 121.223 0.068 0.000 2.578 191 L HA -0.012 4.327 4.340 -0.001 0.000 0.279 191 L C -0.972 175.920 176.870 0.038 0.000 1.227 191 L CA -0.984 53.892 54.840 0.061 0.000 0.900 191 L CB 0.183 42.289 42.059 0.079 0.000 1.144 191 L HN -0.052 nan 8.230 nan 0.000 0.496 192 P HA -0.243 nan 4.420 nan 0.000 0.216 192 P C 1.658 178.960 177.300 0.002 0.000 1.167 192 P CA 2.085 65.191 63.100 0.011 0.000 0.914 192 P CB -0.042 31.661 31.700 0.005 0.000 0.793 193 T N -3.154 111.397 114.554 -0.006 0.000 2.708 193 T HA -0.122 4.228 4.350 -0.001 0.000 0.266 193 T C 1.840 176.533 174.700 -0.013 0.000 1.037 193 T CA 1.623 63.709 62.100 -0.022 0.000 1.146 193 T CB -1.518 67.320 68.868 -0.050 0.000 0.865 193 T HN -0.116 nan 8.240 nan 0.000 0.435 194 V N 1.956 121.872 119.914 0.003 0.000 2.358 194 V HA -0.097 4.022 4.120 -0.001 0.000 0.246 194 V C 2.823 178.923 176.094 0.010 0.000 1.047 194 V CA 1.957 64.265 62.300 0.015 0.000 1.035 194 V CB -0.779 31.093 31.823 0.082 0.000 0.658 194 V HN 0.542 nan 8.190 nan 0.000 0.452 195 K N 0.481 120.892 120.400 0.018 0.000 2.020 195 K HA -0.280 4.040 4.320 -0.001 0.000 0.212 195 K C 2.355 178.945 176.600 -0.017 0.000 1.050 195 K CA 1.990 58.281 56.287 0.006 0.000 0.929 195 K CB -0.238 32.270 32.500 0.014 0.000 0.714 195 K HN 0.299 nan 8.250 nan 0.000 0.443 196 K N -0.294 120.101 120.400 -0.008 0.000 2.063 196 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 196 K C 2.042 178.628 176.600 -0.023 0.000 1.048 196 K CA 1.571 57.848 56.287 -0.016 0.000 0.928 196 K CB -0.200 32.295 32.500 -0.008 0.000 0.713 196 K HN 0.199 nan 8.250 nan 0.000 0.442 197 F N 1.189 121.021 119.950 -0.196 0.000 2.367 197 F HA -0.009 4.518 4.527 0.000 0.000 0.298 197 F C 1.650 177.248 175.800 -0.338 0.000 1.094 197 F CA 0.678 58.508 58.000 -0.283 0.000 1.409 197 F CB 0.102 38.870 39.000 -0.387 0.000 1.064 197 F HN -0.058 nan 8.300 nan 0.000 0.528 198 L N -0.267 120.780 121.223 -0.293 0.000 2.240 198 L HA -0.060 4.280 4.340 -0.001 0.000 0.211 198 L C 1.105 177.835 176.870 -0.234 0.000 1.106 198 L CA 0.333 54.975 54.840 -0.331 0.000 0.793 198 L CB -0.575 41.368 42.059 -0.192 0.000 0.927 198 L HN 0.042 nan 8.230 nan 0.000 0.446 199 Q N 0.725 120.425 119.800 -0.166 0.000 2.414 199 Q HA 0.031 4.370 4.340 -0.001 0.000 0.288 199 Q C -2.011 173.903 176.000 -0.142 0.000 1.086 199 Q CA -1.538 54.195 55.803 -0.117 0.000 0.943 199 Q CB -0.064 28.624 28.738 -0.083 0.000 1.282 199 Q HN 0.015 nan 8.270 nan 0.000 0.438 200 P HA -0.058 nan 4.420 nan 0.000 0.268 200 P C 0.429 177.671 177.300 -0.097 0.000 1.208 200 P CA 0.783 63.829 63.100 -0.091 0.000 0.777 200 P CB 0.321 31.988 31.700 -0.055 0.000 0.875 201 G N 0.386 109.130 108.800 -0.092 0.000 2.189 201 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.267 201 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.267 201 G C 0.495 175.336 174.900 -0.099 0.000 0.975 201 G CA 0.536 45.588 45.100 -0.079 0.000 0.644 201 G HN 0.887 nan 8.290 nan 0.000 0.537 202 S N 0.125 115.726 115.700 -0.164 0.000 2.626 202 S HA 0.542 5.011 4.470 -0.001 0.000 0.257 202 S C -0.721 173.787 174.600 -0.154 0.000 1.288 202 S CA -0.215 57.869 58.200 -0.194 0.000 0.980 202 S CB 1.174 64.158 63.200 -0.360 0.000 0.975 202 S HN 0.017 nan 8.310 nan 0.000 0.577 203 P HA 0.077 nan 4.420 nan 0.000 0.239 203 P C 0.249 177.607 177.300 0.097 0.000 1.184 203 P CA 0.260 63.441 63.100 0.134 0.000 0.760 203 P CB -0.053 31.849 31.700 0.338 0.000 0.884 204 R N 1.629 121.896 120.500 -0.388 0.000 2.502 204 R HA 0.023 4.362 4.340 -0.001 0.000 0.292 204 R C 0.039 176.278 176.300 -0.101 0.000 0.998 204 R CA 0.366 56.177 56.100 -0.481 0.000 1.056 204 R CB 0.172 29.769 30.300 -1.172 0.000 0.939 204 R HN -0.107 nan 8.270 nan 0.000 0.411 205 K N 5.847 126.302 120.400 0.091 0.000 2.098 205 K HA 0.384 4.703 4.320 -0.001 0.000 0.258 205 K C -2.195 174.465 176.600 0.100 0.000 0.973 205 K CA -1.959 54.395 56.287 0.112 0.000 0.898 205 K CB 1.369 33.977 32.500 0.180 0.000 1.057 205 K HN 0.558 nan 8.250 nan 0.000 0.447 206 P HA 0.192 nan 4.420 nan 0.000 0.274 206 P C -2.455 174.878 177.300 0.056 0.000 1.246 206 P CA -1.190 61.942 63.100 0.054 0.000 0.795 206 P CB -0.498 31.217 31.700 0.025 0.000 1.006 207 P HA 0.124 nan 4.420 nan 0.000 0.271 207 P C 0.140 177.433 177.300 -0.012 0.000 1.244 207 P CA 0.158 63.259 63.100 0.002 0.000 0.793 207 P CB 0.475 32.179 31.700 0.008 0.000 0.984 208 M N 1.042 120.611 119.600 -0.051 0.000 2.227 208 M HA 0.180 4.660 4.480 -0.001 0.000 0.316 208 M C 0.524 176.791 176.300 -0.055 0.000 1.144 208 M CA 0.611 55.876 55.300 -0.058 0.000 1.121 208 M CB 0.480 33.009 32.600 -0.120 0.000 1.440 208 M HN 0.479 nan 8.290 nan 0.000 0.473 209 D N -1.190 119.184 120.400 -0.042 0.000 2.752 209 D HA 0.235 4.874 4.640 -0.001 0.000 0.313 209 D C -0.057 176.226 176.300 -0.029 0.000 1.225 209 D CA -0.547 53.433 54.000 -0.033 0.000 0.976 209 D CB 0.408 41.197 40.800 -0.018 0.000 1.443 209 D HN 0.350 nan 8.370 nan 0.000 0.515 210 E N 0.061 120.248 120.200 -0.020 0.000 2.106 210 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 210 E C 1.499 178.094 176.600 -0.008 0.000 0.984 210 E CA 0.990 57.382 56.400 -0.014 0.000 0.806 210 E CB -0.173 29.520 29.700 -0.012 0.000 0.750 210 E HN 0.461 nan 8.360 nan 0.000 0.458 211 K N 0.832 121.227 120.400 -0.008 0.000 1.991 211 K HA -0.126 4.193 4.320 -0.001 0.000 0.212 211 K C 2.380 178.982 176.600 0.004 0.000 1.049 211 K CA 1.939 58.222 56.287 -0.007 0.000 0.932 211 K CB -0.234 32.260 32.500 -0.010 0.000 0.717 211 K HN 0.109 nan 8.250 nan 0.000 0.441 212 S N 1.347 117.054 115.700 0.013 0.000 2.399 212 S HA -0.105 4.364 4.470 -0.001 0.000 0.231 212 S C 1.928 176.582 174.600 0.089 0.000 1.022 212 S CA 0.668 58.895 58.200 0.045 0.000 0.983 212 S CB -0.336 62.894 63.200 0.050 0.000 0.803 212 S HN 0.102 nan 8.310 nan 0.000 0.480 213 L N 2.179 123.437 121.223 0.060 0.000 2.042 213 L HA -0.021 4.318 4.340 -0.001 0.000 0.210 213 L C 2.623 179.538 176.870 0.075 0.000 1.076 213 L CA 2.193 57.093 54.840 0.100 0.000 0.749 213 L CB -1.421 40.659 42.059 0.034 0.000 0.893 213 L HN 0.378 nan 8.230 nan 0.000 0.432 214 E N -0.248 119.959 120.200 0.011 0.000 2.107 214 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 214 E C 2.112 178.681 176.600 -0.051 0.000 0.982 214 E CA 1.263 57.637 56.400 -0.043 0.000 0.809 214 E CB -0.102 29.576 29.700 -0.036 0.000 0.756 214 E HN 0.509 nan 8.360 nan 0.000 0.459 215 E N -0.237 119.959 120.200 -0.008 0.000 2.038 215 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 215 E C 1.952 178.558 176.600 0.010 0.000 1.000 215 E CA 1.673 58.068 56.400 -0.008 0.000 0.803 215 E CB -0.130 29.577 29.700 0.012 0.000 0.750 215 E HN 0.231 nan 8.360 nan 0.000 0.448 216 S N 0.571 116.360 115.700 0.148 0.000 2.370 216 S HA -0.166 4.303 4.470 -0.001 0.000 0.226 216 S C 1.870 176.600 174.600 0.216 0.000 1.033 216 S CA 1.126 59.562 58.200 0.394 0.000 1.011 216 S CB -0.325 63.317 63.200 0.736 0.000 0.852 216 S HN 0.272 nan 8.310 nan 0.000 0.457 217 R N 1.097 121.410 120.500 -0.311 0.000 2.103 217 R HA -0.133 4.207 4.340 -0.001 0.000 0.242 217 R C 2.347 178.419 176.300 -0.381 0.000 1.142 217 R CA 1.575 57.115 56.100 -0.933 0.000 0.960 217 R CB -0.239 29.640 30.300 -0.703 0.000 0.858 217 R HN 0.412 nan 8.270 nan 0.000 0.439 218 K N 0.101 120.380 120.400 -0.202 0.000 2.021 218 K HA -0.036 4.283 4.320 -0.001 0.000 0.205 218 K C 2.157 178.680 176.600 -0.130 0.000 1.047 218 K CA 1.098 57.305 56.287 -0.134 0.000 0.943 218 K CB -0.137 32.297 32.500 -0.109 0.000 0.725 218 K HN 0.070 nan 8.250 nan 0.000 0.439 219 I N 0.237 120.688 120.570 -0.198 0.000 2.163 219 I HA -0.271 3.898 4.170 -0.001 0.000 0.243 219 I C 1.590 177.473 176.117 -0.390 0.000 1.085 219 I CA 1.632 62.696 61.300 -0.393 0.000 1.347 219 I CB -0.110 37.476 38.000 -0.689 0.000 1.044 219 I HN 0.071 nan 8.210 nan 0.000 0.408 220 F N 0.116 120.109 119.950 0.072 0.000 2.727 220 F HA 0.275 4.801 4.527 -0.002 0.000 0.302 220 F C 0.498 176.407 175.800 0.182 0.000 1.097 220 F CA -0.365 57.717 58.000 0.136 0.000 1.330 220 F CB 0.042 39.167 39.000 0.208 0.000 1.084 220 F HN -0.152 nan 8.300 nan 0.000 0.578 221 R N 1.067 121.691 120.500 0.207 0.000 2.992 221 R HA -0.222 4.118 4.340 -0.001 0.000 0.263 221 R C -0.966 175.484 176.300 0.251 0.000 0.902 221 R CA 0.539 56.718 56.100 0.132 0.000 0.667 221 R CB -2.388 27.969 30.300 0.096 0.000 1.504 221 R HN 0.522 nan 8.270 nan 0.000 0.489 222 F N 0.000 120.002 119.950 0.086 0.000 2.286 222 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 222 F CA 0.000 58.042 58.000 0.070 0.000 1.383 222 F CB 0.000 39.043 39.000 0.072 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574