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 1ve1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVEGAIGKT PVVRLAKVVE PDMAEVWVKL EGLNPGGSIK DRPAWYMIKD DATA SEQUENCE AEERGILRPG SGQVIVEPTS GNTGIGLAMI AASRGYRLIL TMPAQMSEER DATA SEQUENCE KRVLKAFGAE LVLTDPERRM LAAREEALRL KEELGAFMPD QFKNPANVRA DATA SEQUENCE HYETTGPELY EALEGRIDAF VYGSGTGGTI TGVGRYLKER IPHVKVIAVE DATA SEQUENCE PARSNVLSGG KMGQHGFQGM GPGFIPENLD LSLLDGVIQV WEEDAFPLAR DATA SEQUENCE RLAREEGLFL GMSSGGIVWA ALQVARELGP GKRVACISPD GGWKYLSTPL DATA SEQUENCE YA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.049 0.000 1.302 2 R N 0.007 120.453 120.500 -0.090 0.000 2.797 2 R HA 0.622 4.963 4.340 0.001 0.000 0.251 2 R C 0.808 177.029 176.300 -0.131 0.000 1.107 2 R CA -0.748 55.290 56.100 -0.103 0.000 1.084 2 R CB 1.625 31.854 30.300 -0.118 0.000 1.205 2 R HN 0.575 nan 8.270 nan 0.000 0.515 3 V N 2.081 121.924 119.914 -0.118 0.000 2.380 3 V HA -0.262 3.859 4.120 0.001 0.000 0.251 3 V C 2.174 178.149 176.094 -0.198 0.000 1.063 3 V CA 2.454 64.685 62.300 -0.115 0.000 1.055 3 V CB -0.557 31.229 31.823 -0.063 0.000 0.657 3 V HN 0.839 nan 8.190 nan 0.000 0.455 4 E N 0.190 120.187 120.200 -0.338 0.000 2.204 4 E HA -0.142 4.208 4.350 0.001 0.000 0.195 4 E C 2.115 178.404 176.600 -0.518 0.000 0.990 4 E CA 1.552 57.589 56.400 -0.605 0.000 0.821 4 E CB -0.910 28.070 29.700 -1.200 0.000 0.750 4 E HN 0.619 nan 8.360 nan 0.000 0.477 5 G N 0.972 109.574 108.800 -0.329 0.000 2.598 5 G HA2 0.052 4.012 3.960 0.001 0.000 0.215 5 G HA3 0.052 4.012 3.960 0.001 0.000 0.215 5 G C 1.492 176.327 174.900 -0.109 0.000 1.131 5 G CA 0.460 45.448 45.100 -0.187 0.000 0.785 5 G HN 0.439 nan 8.290 nan 0.000 0.539 6 A N -0.057 122.697 122.820 -0.110 0.000 2.307 6 A HA 0.506 4.826 4.320 0.001 0.000 0.218 6 A C 0.748 178.309 177.584 -0.038 0.000 1.228 6 A CA -0.389 51.614 52.037 -0.057 0.000 0.857 6 A CB -0.101 18.870 19.000 -0.047 0.000 0.897 6 A HN 0.301 nan 8.150 nan 0.000 0.495 7 I N 0.455 120.993 120.570 -0.054 0.000 2.474 7 I HA 0.458 4.628 4.170 0.001 0.000 0.287 7 I C 1.164 177.300 176.117 0.033 0.000 1.048 7 I CA 0.745 62.041 61.300 -0.005 0.000 1.383 7 I CB 0.726 38.726 38.000 -0.001 0.000 1.412 7 I HN 0.480 nan 8.210 nan 0.000 0.531 8 G N 5.284 114.109 108.800 0.043 0.000 2.627 8 G HA2 -0.184 3.776 3.960 0.001 0.000 0.214 8 G HA3 -0.184 3.776 3.960 0.001 0.000 0.214 8 G C -0.121 174.800 174.900 0.035 0.000 1.331 8 G CA -0.679 44.447 45.100 0.043 0.000 0.891 8 G HN 0.615 nan 8.290 nan 0.000 0.539 9 K N -0.877 119.540 120.400 0.027 0.000 3.096 9 K HA -0.165 4.156 4.320 0.001 0.000 0.266 9 K C 0.976 177.599 176.600 0.037 0.000 1.043 9 K CA 1.883 58.185 56.287 0.025 0.000 0.758 9 K CB -2.636 29.877 32.500 0.022 0.000 1.260 9 K HN 1.990 nan 8.250 nan 0.000 0.481 10 T N -0.684 113.899 114.554 0.048 0.000 2.904 10 T HA 0.531 4.882 4.350 0.001 0.000 0.290 10 T C -1.555 173.189 174.700 0.074 0.000 1.018 10 T CA -1.383 60.757 62.100 0.067 0.000 1.075 10 T CB 1.852 70.769 68.868 0.082 0.000 0.986 10 T HN 0.015 nan 8.240 nan 0.000 0.523 11 P HA 0.434 nan 4.420 nan 0.000 0.278 11 P C -1.085 176.297 177.300 0.137 0.000 1.258 11 P CA -0.650 62.513 63.100 0.104 0.000 0.811 11 P CB 1.226 32.988 31.700 0.103 0.000 1.063 12 V N 2.185 122.205 119.914 0.177 0.000 2.531 12 V HA 0.448 4.569 4.120 0.001 0.000 0.301 12 V C -0.370 175.929 176.094 0.342 0.000 1.034 12 V CA -0.770 61.687 62.300 0.261 0.000 0.865 12 V CB 1.672 33.659 31.823 0.273 0.000 0.995 12 V HN 0.467 nan 8.190 nan 0.000 0.424 13 V N 4.294 124.362 119.914 0.255 0.000 2.815 13 V HA 0.720 4.840 4.120 0.001 0.000 0.314 13 V C -0.301 175.699 176.094 -0.156 0.000 1.064 13 V CA -1.052 61.302 62.300 0.090 0.000 0.952 13 V CB 1.727 33.573 31.823 0.038 0.000 1.020 13 V HN 1.000 nan 8.190 nan 0.000 0.439 14 R N 3.217 123.367 120.500 -0.583 0.000 2.255 14 R HA 0.602 4.943 4.340 0.001 0.000 0.326 14 R C -0.705 175.311 176.300 -0.474 0.000 0.986 14 R CA -0.738 54.761 56.100 -1.002 0.000 0.847 14 R CB 1.055 30.353 30.300 -1.671 0.000 1.111 14 R HN 0.907 nan 8.270 nan 0.000 0.452 15 L N 3.700 124.721 121.223 -0.337 0.000 2.485 15 L HA 0.132 4.472 4.340 0.001 0.000 0.275 15 L C 0.941 177.707 176.870 -0.173 0.000 1.207 15 L CA 0.241 54.973 54.840 -0.180 0.000 0.855 15 L CB 1.111 43.104 42.059 -0.110 0.000 1.114 15 L HN 0.880 nan 8.230 nan 0.000 0.485 16 A N 1.780 124.534 122.820 -0.111 0.000 2.474 16 A HA 0.189 4.509 4.320 0.001 0.000 0.221 16 A C 1.518 179.071 177.584 -0.052 0.000 1.298 16 A CA -0.152 51.832 52.037 -0.088 0.000 1.008 16 A CB 0.288 19.238 19.000 -0.084 0.000 1.217 16 A HN 0.703 nan 8.150 nan 0.000 0.553 17 K N -0.497 119.880 120.400 -0.038 0.000 2.367 17 K HA 0.136 4.457 4.320 0.001 0.000 0.198 17 K C 1.449 178.042 176.600 -0.012 0.000 1.132 17 K CA 1.235 57.510 56.287 -0.020 0.000 0.941 17 K CB 0.072 32.567 32.500 -0.009 0.000 1.052 17 K HN 0.346 nan 8.250 nan 0.000 0.507 18 V N -0.547 119.361 119.914 -0.011 0.000 3.461 18 V HA 0.113 4.233 4.120 0.001 0.000 0.267 18 V C 0.847 176.930 176.094 -0.018 0.000 1.186 18 V CA -0.206 62.093 62.300 -0.001 0.000 1.154 18 V CB -1.104 30.729 31.823 0.016 0.000 0.802 18 V HN -0.032 nan 8.190 nan 0.000 0.474 19 V N -1.025 118.870 119.914 -0.032 0.000 3.134 19 V HA 0.644 4.765 4.120 0.001 0.000 0.313 19 V C -0.173 175.900 176.094 -0.034 0.000 1.069 19 V CA -0.834 61.441 62.300 -0.041 0.000 1.048 19 V CB 1.247 33.038 31.823 -0.053 0.000 1.119 19 V HN 0.482 nan 8.190 nan 0.000 0.461 20 E N 1.670 121.849 120.200 -0.034 0.000 2.299 20 E HA 0.408 4.759 4.350 0.001 0.000 0.265 20 E C -2.254 174.332 176.600 -0.024 0.000 0.911 20 E CA -1.927 54.457 56.400 -0.026 0.000 0.789 20 E CB 2.199 31.883 29.700 -0.027 0.000 1.246 20 E HN 0.449 nan 8.360 nan 0.000 0.427 21 P HA -0.184 nan 4.420 nan 0.000 0.218 21 P C 0.519 177.812 177.300 -0.012 0.000 1.146 21 P CA 1.189 64.281 63.100 -0.013 0.000 0.813 21 P CB 0.111 31.805 31.700 -0.010 0.000 0.778 22 D N -2.227 118.164 120.400 -0.015 0.000 2.340 22 D HA -0.017 4.624 4.640 0.001 0.000 0.220 22 D C 0.530 176.820 176.300 -0.017 0.000 1.039 22 D CA 0.309 54.300 54.000 -0.015 0.000 0.866 22 D CB -0.455 40.335 40.800 -0.017 0.000 0.913 22 D HN 0.179 nan 8.370 nan 0.000 0.523 23 M N 0.559 120.147 119.600 -0.020 0.000 2.528 23 M HA 0.551 5.031 4.480 0.001 0.000 0.318 23 M C 0.406 176.705 176.300 -0.003 0.000 1.195 23 M CA -0.915 54.372 55.300 -0.021 0.000 1.000 23 M CB 2.059 34.639 32.600 -0.034 0.000 1.615 23 M HN -0.103 nan 8.290 nan 0.000 0.469 24 A N 1.188 124.013 122.820 0.008 0.000 2.327 24 A HA 0.245 4.565 4.320 0.001 0.000 0.255 24 A C -0.180 177.433 177.584 0.049 0.000 1.099 24 A CA -0.411 51.648 52.037 0.037 0.000 0.801 24 A CB 0.125 19.154 19.000 0.049 0.000 1.062 24 A HN 0.820 nan 8.150 nan 0.000 0.496 25 E N -0.756 119.504 120.200 0.100 0.000 2.398 25 E HA 0.354 4.705 4.350 0.001 0.000 0.263 25 E C -1.105 175.577 176.600 0.137 0.000 1.046 25 E CA -0.040 56.428 56.400 0.114 0.000 0.908 25 E CB 0.791 30.670 29.700 0.297 0.000 0.963 25 E HN 0.270 nan 8.360 nan 0.000 0.431 26 V N 3.388 123.301 119.914 -0.001 0.000 2.443 26 V HA 0.236 4.356 4.120 0.001 0.000 0.293 26 V C -1.118 174.938 176.094 -0.064 0.000 1.021 26 V CA -0.793 61.533 62.300 0.043 0.000 0.848 26 V CB 0.479 32.297 31.823 -0.007 0.000 0.998 26 V HN 0.600 nan 8.190 nan 0.000 0.424 27 W N 3.480 124.811 121.300 0.051 0.000 2.573 27 W HA 0.752 5.413 4.660 0.001 0.000 0.326 27 W C -0.563 176.003 176.519 0.080 0.000 1.049 27 W CA -0.734 56.647 57.345 0.061 0.000 1.220 27 W CB 1.952 31.448 29.460 0.060 0.000 1.373 27 W HN 0.290 nan 8.180 nan 0.000 0.507 28 V N 3.201 123.274 119.914 0.266 0.000 2.444 28 V HA 0.307 4.428 4.120 0.001 0.000 0.294 28 V C -0.196 176.029 176.094 0.218 0.000 1.022 28 V CA -1.643 60.782 62.300 0.209 0.000 0.850 28 V CB 1.322 33.224 31.823 0.133 0.000 0.992 28 V HN 0.421 nan 8.190 nan 0.000 0.426 29 K N 4.765 125.295 120.400 0.216 0.000 2.258 29 K HA 0.513 4.834 4.320 0.001 0.000 0.284 29 K C -0.636 176.064 176.600 0.168 0.000 1.051 29 K CA -0.511 55.888 56.287 0.186 0.000 0.923 29 K CB 0.670 33.273 32.500 0.171 0.000 1.046 29 K HN 0.660 nan 8.250 nan 0.000 0.474 30 L N 5.566 126.879 121.223 0.151 0.000 2.358 30 L HA 0.154 4.494 4.340 0.001 0.000 0.274 30 L C 0.825 177.780 176.870 0.142 0.000 1.136 30 L CA -0.397 54.531 54.840 0.147 0.000 0.970 30 L CB 0.583 42.728 42.059 0.142 0.000 1.314 30 L HN 0.665 nan 8.230 nan 0.000 0.427 31 E N 2.073 122.364 120.200 0.151 0.000 2.482 31 E HA -0.034 4.316 4.350 0.001 0.000 0.196 31 E C 1.857 178.545 176.600 0.147 0.000 1.047 31 E CA 0.452 56.939 56.400 0.145 0.000 0.869 31 E CB 0.472 30.268 29.700 0.160 0.000 0.836 31 E HN 0.803 nan 8.360 nan 0.000 0.520 32 G N 0.605 109.502 108.800 0.162 0.000 2.598 32 G HA2 -0.112 3.848 3.960 0.001 0.000 0.215 32 G HA3 -0.112 3.848 3.960 0.001 0.000 0.215 32 G C 1.366 176.367 174.900 0.168 0.000 1.131 32 G CA -0.095 45.114 45.100 0.183 0.000 0.785 32 G HN 0.197 nan 8.290 nan 0.000 0.539 33 L N 0.543 121.851 121.223 0.142 0.000 2.627 33 L HA 0.161 4.502 4.340 0.001 0.000 0.233 33 L C 0.586 177.503 176.870 0.079 0.000 1.144 33 L CA -0.351 54.556 54.840 0.111 0.000 0.892 33 L CB -0.390 41.733 42.059 0.107 0.000 1.039 33 L HN 0.078 nan 8.230 nan 0.000 0.442 34 N N 1.324 120.073 118.700 0.082 0.000 2.467 34 N HA 0.097 4.838 4.740 0.001 0.000 0.262 34 N C -1.387 174.152 175.510 0.048 0.000 1.234 34 N CA -1.093 51.993 53.050 0.061 0.000 0.952 34 N CB 0.934 39.463 38.487 0.069 0.000 1.158 34 N HN -0.109 nan 8.380 nan 0.000 0.463 35 P HA -0.098 nan 4.420 nan 0.000 0.219 35 P C 0.827 178.165 177.300 0.063 0.000 1.146 35 P CA 1.204 64.324 63.100 0.033 0.000 0.808 35 P CB 0.157 31.863 31.700 0.010 0.000 0.779 36 G N -1.410 107.414 108.800 0.040 0.000 3.042 36 G HA2 0.297 4.258 3.960 0.001 0.000 0.212 36 G HA3 0.297 4.258 3.960 0.001 0.000 0.212 36 G C 1.144 176.088 174.900 0.074 0.000 1.166 36 G CA 0.433 45.552 45.100 0.031 0.000 0.767 36 G HN 0.437 nan 8.290 nan 0.000 0.546 37 G N -0.693 108.158 108.800 0.084 0.000 2.176 37 G HA2 -0.080 3.881 3.960 0.001 0.000 0.253 37 G HA3 -0.080 3.881 3.960 0.001 0.000 0.253 37 G C 0.392 175.371 174.900 0.131 0.000 0.979 37 G CA 0.863 46.029 45.100 0.109 0.000 0.641 37 G HN 1.823 nan 8.290 nan 0.000 0.530 38 S N -1.863 113.906 115.700 0.115 0.000 2.643 38 S HA 0.647 5.117 4.470 0.001 0.000 0.270 38 S C 0.827 175.505 174.600 0.130 0.000 1.166 38 S CA 0.101 58.382 58.200 0.135 0.000 0.815 38 S CB 0.972 64.255 63.200 0.140 0.000 1.139 38 S HN 0.975 nan 8.310 nan 0.000 0.472 39 I N 1.068 121.731 120.570 0.156 0.000 2.567 39 I HA -0.090 4.080 4.170 0.001 0.000 0.257 39 I C 1.606 177.824 176.117 0.170 0.000 1.184 39 I CA 1.114 62.519 61.300 0.174 0.000 1.451 39 I CB -0.126 37.999 38.000 0.209 0.000 1.089 39 I HN 0.562 nan 8.210 nan 0.000 0.441 40 K N 0.700 121.184 120.400 0.140 0.000 2.442 40 K HA -0.159 4.161 4.320 0.001 0.000 0.198 40 K C 1.338 177.994 176.600 0.092 0.000 1.044 40 K CA 0.846 57.200 56.287 0.112 0.000 0.948 40 K CB -0.507 32.043 32.500 0.083 0.000 0.762 40 K HN 0.413 nan 8.250 nan 0.000 0.472 41 D N 0.792 121.245 120.400 0.088 0.000 2.149 41 D HA -0.130 4.510 4.640 0.001 0.000 0.198 41 D C 1.988 178.372 176.300 0.140 0.000 0.990 41 D CA 1.020 55.070 54.000 0.085 0.000 0.839 41 D CB 0.059 40.897 40.800 0.063 0.000 0.948 41 D HN 0.203 nan 8.370 nan 0.000 0.460 42 R N 0.258 120.821 120.500 0.105 0.000 2.070 42 R HA -0.076 4.265 4.340 0.001 0.000 0.232 42 R C -0.555 175.778 176.300 0.054 0.000 1.138 42 R CA 1.557 57.695 56.100 0.064 0.000 0.936 42 R CB -1.464 28.748 30.300 -0.147 0.000 0.839 42 R HN 0.327 nan 8.270 nan 0.000 0.429 43 P HA -0.056 nan 4.420 nan 0.000 0.221 43 P C 0.888 178.253 177.300 0.109 0.000 1.150 43 P CA 1.527 64.635 63.100 0.014 0.000 0.800 43 P CB 0.096 31.811 31.700 0.026 0.000 0.787 44 A N 0.293 123.191 122.820 0.130 0.000 1.877 44 A HA -0.172 4.149 4.320 0.001 0.000 0.216 44 A C 2.330 180.061 177.584 0.246 0.000 1.186 44 A CA 1.356 53.481 52.037 0.147 0.000 0.620 44 A CB -2.091 16.976 19.000 0.112 0.000 0.822 44 A HN 0.324 nan 8.150 nan 0.000 0.443 45 W N -0.893 120.452 121.300 0.075 0.000 2.379 45 W HA -0.240 4.420 4.660 0.001 0.000 0.307 45 W C 1.908 178.475 176.519 0.079 0.000 1.200 45 W CA 1.648 59.037 57.345 0.074 0.000 1.297 45 W CB -0.303 29.207 29.460 0.082 0.000 1.140 45 W HN 0.429 nan 8.180 nan 0.000 0.507 46 Y N 0.817 120.993 120.300 -0.206 0.000 2.224 46 Y HA -0.278 4.273 4.550 0.001 0.000 0.289 46 Y C 2.854 178.601 175.900 -0.256 0.000 1.146 46 Y CA 2.360 60.241 58.100 -0.365 0.000 1.182 46 Y CB -0.876 37.455 38.460 -0.216 0.000 0.983 46 Y HN -0.078 nan 8.280 nan 0.000 0.524 47 M N -1.239 118.385 119.600 0.039 0.000 2.175 47 M HA -0.198 4.283 4.480 0.001 0.000 0.264 47 M C 1.984 178.298 176.300 0.024 0.000 1.063 47 M CA 1.590 56.932 55.300 0.071 0.000 1.119 47 M CB -0.374 32.307 32.600 0.135 0.000 1.377 47 M HN 0.227 nan 8.290 nan 0.000 0.415 48 I N -0.219 120.339 120.570 -0.021 0.000 2.286 48 I HA -0.228 3.942 4.170 0.001 0.000 0.245 48 I C 2.508 178.450 176.117 -0.292 0.000 1.104 48 I CA 0.928 62.172 61.300 -0.093 0.000 1.397 48 I CB -0.323 37.732 38.000 0.091 0.000 1.072 48 I HN 0.167 nan 8.210 nan 0.000 0.417 49 K N 1.462 121.515 120.400 -0.578 0.000 2.057 49 K HA -0.257 4.064 4.320 0.001 0.000 0.207 49 K C 1.625 177.933 176.600 -0.487 0.000 1.049 49 K CA 1.977 57.801 56.287 -0.772 0.000 0.931 49 K CB -0.433 31.148 32.500 -1.531 0.000 0.714 49 K HN 0.290 nan 8.250 nan 0.000 0.440 50 D N -0.693 119.459 120.400 -0.414 0.000 2.117 50 D HA -0.116 4.525 4.640 0.001 0.000 0.197 50 D C 1.582 177.736 176.300 -0.243 0.000 0.987 50 D CA 1.482 55.322 54.000 -0.267 0.000 0.829 50 D CB -0.139 40.569 40.800 -0.153 0.000 0.961 50 D HN 0.283 nan 8.370 nan 0.000 0.460 51 A N 0.135 122.761 122.820 -0.324 0.000 1.969 51 A HA -0.151 4.170 4.320 0.001 0.000 0.218 51 A C 2.074 179.443 177.584 -0.359 0.000 1.169 51 A CA 1.444 53.192 52.037 -0.481 0.000 0.635 51 A CB -0.539 17.804 19.000 -1.095 0.000 0.810 51 A HN 0.343 nan 8.150 nan 0.000 0.445 52 E N -0.245 119.785 120.200 -0.283 0.000 2.072 52 E HA -0.175 4.175 4.350 0.001 0.000 0.191 52 E C 1.959 178.476 176.600 -0.139 0.000 0.985 52 E CA 1.234 57.537 56.400 -0.162 0.000 0.801 52 E CB -0.184 29.463 29.700 -0.088 0.000 0.750 52 E HN 0.725 nan 8.360 nan 0.000 0.452 53 E N 0.681 120.782 120.200 -0.164 0.000 2.110 53 E HA -0.159 4.191 4.350 0.001 0.000 0.193 53 E C 1.913 178.449 176.600 -0.106 0.000 0.988 53 E CA 0.794 57.116 56.400 -0.129 0.000 0.804 53 E CB -0.025 29.585 29.700 -0.150 0.000 0.745 53 E HN 0.109 nan 8.360 nan 0.000 0.458 54 R N -0.692 119.735 120.500 -0.122 0.000 2.313 54 R HA 0.048 4.389 4.340 0.001 0.000 0.199 54 R C 1.175 177.423 176.300 -0.087 0.000 0.958 54 R CA 0.517 56.560 56.100 -0.095 0.000 1.047 54 R CB 0.396 30.640 30.300 -0.094 0.000 0.955 54 R HN 0.280 nan 8.270 nan 0.000 0.481 55 G N 0.759 109.501 108.800 -0.097 0.000 2.176 55 G HA2 -0.279 3.682 3.960 0.001 0.000 0.253 55 G HA3 -0.279 3.682 3.960 0.001 0.000 0.253 55 G C 0.782 175.629 174.900 -0.089 0.000 0.979 55 G CA 0.194 45.249 45.100 -0.075 0.000 0.641 55 G HN 0.305 nan 8.290 nan 0.000 0.530 56 I N -0.163 120.320 120.570 -0.147 0.000 2.286 56 I HA 0.144 4.315 4.170 0.001 0.000 0.245 56 I C 1.466 177.475 176.117 -0.179 0.000 1.104 56 I CA 1.118 62.315 61.300 -0.172 0.000 1.397 56 I CB -0.129 37.690 38.000 -0.302 0.000 1.072 56 I HN 0.150 nan 8.210 nan 0.000 0.417 57 L N 0.312 121.404 121.223 -0.218 0.000 2.301 57 L HA 0.544 4.885 4.340 0.001 0.000 0.264 57 L C -0.209 176.671 176.870 0.016 0.000 1.016 57 L CA -0.836 53.934 54.840 -0.116 0.000 0.821 57 L CB 1.998 43.883 42.059 -0.291 0.000 1.346 57 L HN 0.099 nan 8.230 nan 0.000 0.429 58 R N 1.735 122.326 120.500 0.152 0.000 2.533 58 R HA 0.497 4.838 4.340 0.001 0.000 0.288 58 R C -3.111 173.276 176.300 0.145 0.000 1.039 58 R CA -1.563 54.604 56.100 0.112 0.000 0.909 58 R CB 2.423 32.754 30.300 0.051 0.000 1.195 58 R HN 0.211 nan 8.270 nan 0.000 0.438 59 P HA 0.067 nan 4.420 nan 0.000 0.272 59 P C 0.464 177.631 177.300 -0.221 0.000 1.223 59 P CA 1.217 64.196 63.100 -0.200 0.000 0.784 59 P CB 0.895 32.552 31.700 -0.072 0.000 0.923 60 G N 1.752 110.333 108.800 -0.365 0.000 2.162 60 G HA2 -0.310 3.651 3.960 0.001 0.000 0.260 60 G HA3 -0.310 3.651 3.960 0.001 0.000 0.260 60 G C 0.955 175.777 174.900 -0.131 0.000 0.976 60 G CA 0.585 45.562 45.100 -0.205 0.000 0.655 60 G HN 0.682 nan 8.290 nan 0.000 0.533 61 S N -0.894 114.732 115.700 -0.123 0.000 2.470 61 S HA 0.390 4.861 4.470 0.001 0.000 0.225 61 S C 2.352 176.966 174.600 0.022 0.000 1.006 61 S CA 1.473 59.667 58.200 -0.011 0.000 0.934 61 S CB 0.133 63.373 63.200 0.066 0.000 0.778 61 S HN 2.346 nan 8.310 nan 0.000 0.517 62 G N 0.753 109.564 108.800 0.017 0.000 2.159 62 G HA2 -0.272 3.688 3.960 0.001 0.000 0.256 62 G HA3 -0.272 3.688 3.960 0.001 0.000 0.256 62 G C -0.085 174.903 174.900 0.147 0.000 0.977 62 G CA 0.189 45.329 45.100 0.067 0.000 0.652 62 G HN 0.618 nan 8.290 nan 0.000 0.531 63 Q N -0.349 119.589 119.800 0.231 0.000 2.428 63 Q HA 0.388 4.728 4.340 0.001 0.000 0.276 63 Q C 0.610 176.743 176.000 0.222 0.000 1.059 63 Q CA 0.213 56.149 55.803 0.222 0.000 0.923 63 Q CB 1.087 29.967 28.738 0.236 0.000 1.283 63 Q HN 0.254 nan 8.270 nan 0.000 0.447 64 V N 3.745 123.743 119.914 0.141 0.000 2.509 64 V HA 0.345 4.466 4.120 0.001 0.000 0.284 64 V C 0.092 176.249 176.094 0.105 0.000 1.047 64 V CA -0.211 62.159 62.300 0.117 0.000 0.952 64 V CB 0.875 32.749 31.823 0.084 0.000 0.988 64 V HN 0.552 nan 8.190 nan 0.000 0.469 65 I N 4.577 125.203 120.570 0.093 0.000 2.509 65 I HA 0.617 4.788 4.170 0.001 0.000 0.293 65 I C -0.764 175.368 176.117 0.025 0.000 1.020 65 I CA -0.785 60.558 61.300 0.071 0.000 1.088 65 I CB 2.146 40.191 38.000 0.074 0.000 1.267 65 I HN 0.397 nan 8.210 nan 0.000 0.430 66 V N 5.433 125.326 119.914 -0.035 0.000 2.760 66 V HA 0.661 4.782 4.120 0.001 0.000 0.309 66 V C -1.459 174.592 176.094 -0.072 0.000 1.077 66 V CA -0.086 62.194 62.300 -0.032 0.000 0.910 66 V CB 2.275 34.086 31.823 -0.019 0.000 1.008 66 V HN 0.865 nan 8.190 nan 0.000 0.424 67 E N 7.067 127.247 120.200 -0.033 0.000 2.335 67 E HA 0.580 4.931 4.350 0.001 0.000 0.280 67 E C -3.010 173.598 176.600 0.014 0.000 0.918 67 E CA -1.649 54.735 56.400 -0.028 0.000 0.765 67 E CB 3.221 32.901 29.700 -0.034 0.000 1.218 67 E HN 0.466 nan 8.360 nan 0.000 0.425 68 P HA 0.202 nan 4.420 nan 0.000 0.251 68 P C -0.977 176.379 177.300 0.093 0.000 1.718 68 P CA -0.163 62.972 63.100 0.059 0.000 1.119 68 P CB 0.498 32.234 31.700 0.060 0.000 1.762 69 T N 0.337 114.937 114.554 0.077 0.000 2.886 69 T HA 0.395 4.746 4.350 0.001 0.000 0.330 69 T C 0.241 174.985 174.700 0.073 0.000 1.488 69 T CA -0.266 61.888 62.100 0.090 0.000 1.054 69 T CB 0.868 69.784 68.868 0.080 0.000 1.348 69 T HN 0.083 nan 8.240 nan 0.000 0.489 70 S N 1.233 116.981 115.700 0.079 0.000 2.787 70 S HA 0.459 4.930 4.470 0.001 0.000 0.255 70 S C 0.962 175.609 174.600 0.078 0.000 1.051 70 S CA 0.180 58.423 58.200 0.072 0.000 1.124 70 S CB 0.383 63.624 63.200 0.069 0.000 1.104 70 S HN 0.989 nan 8.310 nan 0.000 0.623 71 G N 2.008 110.859 108.800 0.085 0.000 2.574 71 G HA2 0.319 4.280 3.960 0.001 0.000 0.248 71 G HA3 0.319 4.280 3.960 0.001 0.000 0.248 71 G C 0.593 175.541 174.900 0.081 0.000 1.422 71 G CA -0.498 44.659 45.100 0.095 0.000 1.051 71 G HN 0.204 nan 8.290 nan 0.000 0.560 72 N N -0.356 118.399 118.700 0.092 0.000 2.149 72 N HA -0.118 4.622 4.740 0.001 0.000 0.188 72 N C 2.311 177.850 175.510 0.049 0.000 1.019 72 N CA 1.674 54.772 53.050 0.080 0.000 0.857 72 N CB -0.417 38.135 38.487 0.108 0.000 0.997 72 N HN 0.389 nan 8.380 nan 0.000 0.426 73 T N -0.146 114.433 114.554 0.041 0.000 2.821 73 T HA -0.060 4.291 4.350 0.001 0.000 0.267 73 T C 1.886 176.593 174.700 0.011 0.000 1.046 73 T CA 1.321 63.432 62.100 0.019 0.000 1.139 73 T CB -0.556 68.307 68.868 -0.009 0.000 0.871 73 T HN 0.389 nan 8.240 nan 0.000 0.454 74 G N 1.276 110.090 108.800 0.024 0.000 2.418 74 G HA2 -0.122 3.838 3.960 0.001 0.000 0.217 74 G HA3 -0.122 3.838 3.960 0.001 0.000 0.217 74 G C 1.516 176.409 174.900 -0.012 0.000 1.158 74 G CA 0.443 45.555 45.100 0.021 0.000 0.771 74 G HN 0.486 nan 8.290 nan 0.000 0.545 75 I N 1.181 121.742 120.570 -0.016 0.000 2.202 75 I HA -0.073 4.098 4.170 0.001 0.000 0.242 75 I C 3.099 179.064 176.117 -0.254 0.000 1.091 75 I CA 1.022 62.264 61.300 -0.095 0.000 1.368 75 I CB -0.530 37.467 38.000 -0.004 0.000 1.058 75 I HN 0.242 nan 8.210 nan 0.000 0.410 76 G N 1.150 109.875 108.800 -0.125 0.000 2.421 76 G HA2 -0.191 3.770 3.960 0.001 0.000 0.216 76 G HA3 -0.191 3.770 3.960 0.001 0.000 0.216 76 G C 1.730 176.570 174.900 -0.101 0.000 1.171 76 G CA 0.509 45.543 45.100 -0.110 0.000 0.775 76 G HN 0.250 nan 8.290 nan 0.000 0.543 77 L N 0.631 121.825 121.223 -0.047 0.000 2.083 77 L HA -0.055 4.285 4.340 0.001 0.000 0.209 77 L C 3.408 180.260 176.870 -0.031 0.000 1.083 77 L CA 0.974 55.815 54.840 0.001 0.000 0.752 77 L CB -0.366 41.706 42.059 0.021 0.000 0.899 77 L HN 0.318 nan 8.230 nan 0.000 0.433 78 A N -0.309 122.444 122.820 -0.111 0.000 1.902 78 A HA -0.268 4.052 4.320 0.001 0.000 0.217 78 A C 2.336 179.783 177.584 -0.229 0.000 1.181 78 A CA 1.883 53.856 52.037 -0.106 0.000 0.623 78 A CB -0.502 18.459 19.000 -0.065 0.000 0.818 78 A HN 0.432 nan 8.150 nan 0.000 0.443 79 M N -0.415 118.822 119.600 -0.606 0.000 2.086 79 M HA -0.127 4.354 4.480 0.001 0.000 0.261 79 M C 1.700 177.925 176.300 -0.126 0.000 1.067 79 M CA 1.871 56.838 55.300 -0.554 0.000 1.116 79 M CB -0.230 31.977 32.600 -0.656 0.000 1.348 79 M HN 0.319 nan 8.290 nan 0.000 0.407 80 I N 0.944 121.475 120.570 -0.064 0.000 2.252 80 I HA -0.184 3.987 4.170 0.001 0.000 0.245 80 I C 2.769 178.975 176.117 0.149 0.000 1.102 80 I CA 1.510 62.845 61.300 0.060 0.000 1.385 80 I CB -1.971 36.136 38.000 0.177 0.000 1.064 80 I HN 0.381 nan 8.210 nan 0.000 0.414 81 A N 0.967 123.888 122.820 0.168 0.000 1.933 81 A HA -0.108 4.212 4.320 0.001 0.000 0.218 81 A C 2.584 180.260 177.584 0.153 0.000 1.175 81 A CA 1.939 54.129 52.037 0.255 0.000 0.628 81 A CB -0.683 18.446 19.000 0.215 0.000 0.814 81 A HN 0.415 nan 8.150 nan 0.000 0.444 82 A N -0.889 122.001 122.820 0.117 0.000 1.873 82 A HA -0.093 4.228 4.320 0.001 0.000 0.215 82 A C 2.504 180.122 177.584 0.057 0.000 1.186 82 A CA 2.150 54.252 52.037 0.109 0.000 0.616 82 A CB -0.986 18.128 19.000 0.190 0.000 0.823 82 A HN 0.568 nan 8.150 nan 0.000 0.442 83 S N -0.602 115.124 115.700 0.042 0.000 2.368 83 S HA -0.111 4.360 4.470 0.001 0.000 0.224 83 S C 1.878 176.454 174.600 -0.039 0.000 1.029 83 S CA 1.274 59.471 58.200 -0.006 0.000 0.988 83 S CB -0.244 62.933 63.200 -0.039 0.000 0.838 83 S HN 0.601 nan 8.310 nan 0.000 0.462 84 R N -0.061 120.419 120.500 -0.034 0.000 2.359 84 R HA 0.258 4.599 4.340 0.001 0.000 0.231 84 R C 1.082 177.155 176.300 -0.379 0.000 0.913 84 R CA 0.476 56.492 56.100 -0.140 0.000 1.075 84 R CB 0.180 30.474 30.300 -0.010 0.000 1.087 84 R HN 0.451 nan 8.270 nan 0.000 0.515 85 G N 1.153 109.812 108.800 -0.236 0.000 2.256 85 G HA2 -0.301 3.659 3.960 0.001 0.000 0.272 85 G HA3 -0.301 3.659 3.960 0.001 0.000 0.272 85 G C -0.459 174.265 174.900 -0.294 0.000 1.076 85 G CA -0.112 44.844 45.100 -0.240 0.000 0.882 85 G HN 0.347 nan 8.290 nan 0.000 0.497 86 Y N -1.155 119.177 120.300 0.053 0.000 2.487 86 Y HA 0.624 5.174 4.550 0.001 0.000 0.337 86 Y C 0.893 176.829 175.900 0.061 0.000 1.076 86 Y CA -1.216 56.920 58.100 0.060 0.000 1.115 86 Y CB 1.288 39.795 38.460 0.078 0.000 1.235 86 Y HN 0.172 nan 8.280 nan 0.000 0.468 87 R N 3.018 123.663 120.500 0.241 0.000 2.202 87 R HA 0.407 4.747 4.340 0.001 0.000 0.334 87 R C -1.736 174.651 176.300 0.145 0.000 1.036 87 R CA -0.642 55.549 56.100 0.152 0.000 0.878 87 R CB 0.349 30.718 30.300 0.115 0.000 1.067 87 R HN 0.653 nan 8.270 nan 0.000 0.457 88 L N 6.606 127.904 121.223 0.125 0.000 2.307 88 L HA 0.505 4.846 4.340 0.001 0.000 0.284 88 L C -1.099 175.816 176.870 0.075 0.000 1.023 88 L CA -0.337 54.562 54.840 0.099 0.000 0.810 88 L CB 1.455 43.574 42.059 0.100 0.000 1.231 88 L HN 0.612 nan 8.230 nan 0.000 0.423 89 I N 6.303 126.908 120.570 0.057 0.000 2.389 89 I HA 0.377 4.548 4.170 0.001 0.000 0.288 89 I C -0.908 175.231 176.117 0.037 0.000 0.999 89 I CA -0.531 60.797 61.300 0.046 0.000 1.129 89 I CB 1.593 39.616 38.000 0.039 0.000 1.288 89 I HN 0.453 nan 8.210 nan 0.000 0.444 90 L N 5.817 127.065 121.223 0.041 0.000 2.333 90 L HA 0.515 4.856 4.340 0.001 0.000 0.280 90 L C 0.185 177.078 176.870 0.038 0.000 1.004 90 L CA -0.591 54.272 54.840 0.039 0.000 0.820 90 L CB 2.111 44.198 42.059 0.048 0.000 1.247 90 L HN 0.602 nan 8.230 nan 0.000 0.416 91 T N 1.656 116.230 114.554 0.035 0.000 2.867 91 T HA 0.834 5.185 4.350 0.001 0.000 0.282 91 T C -0.376 174.349 174.700 0.041 0.000 1.000 91 T CA -0.732 61.388 62.100 0.033 0.000 1.042 91 T CB 1.731 70.614 68.868 0.026 0.000 0.973 91 T HN 0.665 nan 8.240 nan 0.000 0.465 92 M N 0.067 119.690 119.600 0.038 0.000 2.605 92 M HA 0.532 5.013 4.480 0.001 0.000 0.281 92 M C -3.415 172.906 176.300 0.035 0.000 1.166 92 M CA -2.184 53.141 55.300 0.043 0.000 0.875 92 M CB 1.344 33.974 32.600 0.048 0.000 1.732 92 M HN 0.214 nan 8.290 nan 0.000 0.504 93 P HA 0.134 nan 4.420 nan 0.000 0.266 93 P C 0.331 177.647 177.300 0.027 0.000 1.195 93 P CA 0.350 63.467 63.100 0.028 0.000 0.768 93 P CB 0.705 32.421 31.700 0.027 0.000 0.838 94 A N 3.648 126.482 122.820 0.023 0.000 2.125 94 A HA -0.189 4.132 4.320 0.001 0.000 0.219 94 A C 1.543 179.140 177.584 0.022 0.000 1.156 94 A CA 1.127 53.178 52.037 0.022 0.000 0.671 94 A CB -0.890 18.121 19.000 0.018 0.000 0.794 94 A HN 0.688 nan 8.150 nan 0.000 0.459 95 Q N -1.045 118.768 119.800 0.022 0.000 2.329 95 Q HA 0.167 4.508 4.340 0.001 0.000 0.208 95 Q C 0.344 176.359 176.000 0.026 0.000 0.934 95 Q CA -0.217 55.598 55.803 0.021 0.000 0.951 95 Q CB -0.666 28.083 28.738 0.018 0.000 1.017 95 Q HN 0.457 nan 8.270 nan 0.000 0.490 96 M N 2.975 122.593 119.600 0.029 0.000 2.239 96 M HA 0.042 4.522 4.480 0.001 0.000 0.348 96 M C -0.160 176.160 176.300 0.034 0.000 1.239 96 M CA -0.311 55.010 55.300 0.035 0.000 1.114 96 M CB 1.011 33.634 32.600 0.039 0.000 1.641 96 M HN 0.270 nan 8.290 nan 0.000 0.453 97 S N 2.823 118.546 115.700 0.037 0.000 2.560 97 S HA 0.078 4.548 4.470 0.001 0.000 0.284 97 S C 0.857 175.477 174.600 0.033 0.000 1.327 97 S CA -0.109 58.112 58.200 0.036 0.000 1.055 97 S CB 0.667 63.892 63.200 0.041 0.000 0.868 97 S HN 0.809 nan 8.310 nan 0.000 0.506 98 E N 1.497 121.714 120.200 0.029 0.000 2.077 98 E HA -0.215 4.135 4.350 0.001 0.000 0.193 98 E C 1.824 178.440 176.600 0.026 0.000 0.989 98 E CA 1.985 58.400 56.400 0.026 0.000 0.800 98 E CB -0.363 29.351 29.700 0.023 0.000 0.746 98 E HN 0.888 nan 8.360 nan 0.000 0.452 99 E N -0.380 119.836 120.200 0.027 0.000 2.049 99 E HA -0.303 4.048 4.350 0.001 0.000 0.198 99 E C 2.160 178.776 176.600 0.026 0.000 1.007 99 E CA 1.482 57.897 56.400 0.024 0.000 0.809 99 E CB -0.139 29.576 29.700 0.024 0.000 0.749 99 E HN 0.020 nan 8.360 nan 0.000 0.450 100 R N 1.155 121.674 120.500 0.032 0.000 2.081 100 R HA -0.090 4.250 4.340 0.001 0.000 0.235 100 R C 2.023 178.354 176.300 0.052 0.000 1.131 100 R CA 1.792 57.917 56.100 0.041 0.000 0.960 100 R CB -0.188 30.140 30.300 0.047 0.000 0.856 100 R HN 0.090 nan 8.270 nan 0.000 0.436 101 K N -0.212 120.215 120.400 0.045 0.000 2.103 101 K HA -0.120 4.200 4.320 0.001 0.000 0.207 101 K C 2.235 178.862 176.600 0.045 0.000 1.048 101 K CA 1.655 57.970 56.287 0.047 0.000 0.930 101 K CB -0.134 32.388 32.500 0.038 0.000 0.716 101 K HN 0.181 nan 8.250 nan 0.000 0.444 102 R N 0.440 120.960 120.500 0.033 0.000 2.092 102 R HA -0.084 4.257 4.340 0.001 0.000 0.231 102 R C 2.314 178.626 176.300 0.019 0.000 1.119 102 R CA 1.004 57.115 56.100 0.019 0.000 0.970 102 R CB -0.306 29.998 30.300 0.008 0.000 0.864 102 R HN 0.000 nan 8.270 nan 0.000 0.440 103 V N 1.479 121.418 119.914 0.043 0.000 2.307 103 V HA -0.221 3.900 4.120 0.001 0.000 0.245 103 V C 2.291 178.487 176.094 0.170 0.000 1.045 103 V CA 1.640 63.984 62.300 0.074 0.000 1.024 103 V CB -0.404 31.487 31.823 0.112 0.000 0.651 103 V HN 0.265 nan 8.190 nan 0.000 0.449 104 L N -0.445 120.879 121.223 0.167 0.000 2.046 104 L HA -0.209 4.131 4.340 0.001 0.000 0.208 104 L C 2.538 179.514 176.870 0.176 0.000 1.077 104 L CA 1.771 56.731 54.840 0.201 0.000 0.747 104 L CB -0.654 41.480 42.059 0.124 0.000 0.896 104 L HN 0.276 nan 8.230 nan 0.000 0.432 105 K N 0.016 120.476 120.400 0.100 0.000 2.211 105 K HA -0.058 4.263 4.320 0.001 0.000 0.203 105 K C 2.226 178.849 176.600 0.038 0.000 1.050 105 K CA 0.998 57.326 56.287 0.068 0.000 0.945 105 K CB -0.189 32.334 32.500 0.040 0.000 0.732 105 K HN 0.271 nan 8.250 nan 0.000 0.451 106 A N 0.703 123.516 122.820 -0.012 0.000 1.933 106 A HA -0.121 4.200 4.320 0.001 0.000 0.218 106 A C 1.685 179.164 177.584 -0.174 0.000 1.175 106 A CA 1.195 53.147 52.037 -0.141 0.000 0.628 106 A CB -0.598 18.240 19.000 -0.270 0.000 0.814 106 A HN 0.250 nan 8.150 nan 0.000 0.444 107 F N -0.812 119.146 119.950 0.014 0.000 2.811 107 F HA 0.290 4.818 4.527 0.001 0.000 0.301 107 F C 1.864 177.679 175.800 0.025 0.000 1.151 107 F CA 0.816 58.827 58.000 0.018 0.000 1.412 107 F CB 0.234 39.250 39.000 0.026 0.000 1.113 107 F HN 0.398 nan 8.300 nan 0.000 0.579 108 G N 0.344 109.242 108.800 0.164 0.000 2.157 108 G HA2 -0.178 3.783 3.960 0.001 0.000 0.239 108 G HA3 -0.178 3.783 3.960 0.001 0.000 0.239 108 G C 0.296 175.265 174.900 0.115 0.000 0.982 108 G CA -0.194 44.975 45.100 0.115 0.000 0.650 108 G HN 0.589 nan 8.290 nan 0.000 0.527 109 A N -0.058 122.843 122.820 0.135 0.000 2.425 109 A HA 0.608 4.928 4.320 0.001 0.000 0.249 109 A C 0.419 178.052 177.584 0.082 0.000 1.084 109 A CA 0.211 52.312 52.037 0.107 0.000 0.781 109 A CB 0.341 19.407 19.000 0.109 0.000 1.019 109 A HN 0.481 nan 8.150 nan 0.000 0.490 110 E N 1.034 121.276 120.200 0.069 0.000 2.227 110 E HA 0.451 4.802 4.350 0.001 0.000 0.282 110 E C -1.042 175.589 176.600 0.051 0.000 1.015 110 E CA -0.185 56.248 56.400 0.055 0.000 0.823 110 E CB 1.142 30.872 29.700 0.051 0.000 1.081 110 E HN 0.549 nan 8.360 nan 0.000 0.396 111 L N 2.855 124.106 121.223 0.046 0.000 2.307 111 L HA 0.492 4.832 4.340 0.001 0.000 0.284 111 L C -0.602 176.290 176.870 0.035 0.000 1.023 111 L CA -1.093 53.773 54.840 0.043 0.000 0.810 111 L CB 1.460 43.546 42.059 0.044 0.000 1.231 111 L HN 0.239 nan 8.230 nan 0.000 0.423 112 V N 4.780 124.714 119.914 0.033 0.000 2.350 112 V HA 0.353 4.474 4.120 0.001 0.000 0.285 112 V C 0.102 176.213 176.094 0.027 0.000 1.014 112 V CA -0.405 61.912 62.300 0.028 0.000 0.831 112 V CB 1.737 33.575 31.823 0.025 0.000 1.000 112 V HN 0.525 nan 8.190 nan 0.000 0.433 113 L N 5.688 126.926 121.223 0.025 0.000 2.281 113 L HA 0.519 4.860 4.340 0.001 0.000 0.285 113 L C 0.809 177.691 176.870 0.020 0.000 1.074 113 L CA -0.084 54.770 54.840 0.024 0.000 0.817 113 L CB 1.216 43.289 42.059 0.023 0.000 1.168 113 L HN 0.751 nan 8.230 nan 0.000 0.434 114 T N -1.910 112.656 114.554 0.020 0.000 2.936 114 T HA 0.193 4.544 4.350 0.001 0.000 0.282 114 T C -0.071 174.638 174.700 0.015 0.000 1.003 114 T CA -0.961 61.148 62.100 0.016 0.000 1.005 114 T CB 1.585 70.462 68.868 0.016 0.000 1.097 114 T HN 0.443 nan 8.240 nan 0.000 0.532 115 D N 1.805 122.211 120.400 0.011 0.000 2.661 115 D HA 0.029 4.670 4.640 0.001 0.000 0.244 115 D C -1.451 174.855 176.300 0.010 0.000 1.196 115 D CA -1.456 52.549 54.000 0.009 0.000 0.881 115 D CB 0.670 41.474 40.800 0.006 0.000 1.141 115 D HN 0.205 nan 8.370 nan 0.000 0.530 116 P HA -0.125 nan 4.420 nan 0.000 0.218 116 P C 0.965 178.271 177.300 0.009 0.000 1.148 116 P CA 0.843 63.950 63.100 0.012 0.000 0.822 116 P CB 0.319 32.026 31.700 0.011 0.000 0.784 117 E N -0.754 119.450 120.200 0.007 0.000 2.152 117 E HA -0.058 4.293 4.350 0.001 0.000 0.192 117 E C 1.710 178.312 176.600 0.004 0.000 0.983 117 E CA 0.845 57.248 56.400 0.005 0.000 0.818 117 E CB -0.279 29.423 29.700 0.004 0.000 0.758 117 E HN 0.232 nan 8.360 nan 0.000 0.467 118 R N 0.909 121.411 120.500 0.004 0.000 2.310 118 R HA 0.171 4.512 4.340 0.001 0.000 0.202 118 R C 0.913 177.215 176.300 0.003 0.000 0.933 118 R CA -0.112 55.989 56.100 0.001 0.000 1.054 118 R CB -0.209 30.090 30.300 -0.001 0.000 0.985 118 R HN 0.144 nan 8.270 nan 0.000 0.489 119 R N -0.635 119.869 120.500 0.008 0.000 3.701 119 R HA -0.261 4.080 4.340 0.001 0.000 0.524 119 R C 1.358 177.667 176.300 0.015 0.000 0.241 119 R CA 1.633 57.740 56.100 0.013 0.000 1.632 119 R CB -1.217 29.091 30.300 0.012 0.000 0.952 119 R HN -0.006 nan 8.270 nan 0.000 0.587 120 M N -0.037 119.576 119.600 0.021 0.000 2.195 120 M HA -0.137 4.344 4.480 0.001 0.000 0.260 120 M C 2.239 178.542 176.300 0.005 0.000 1.066 120 M CA 1.628 56.943 55.300 0.026 0.000 1.089 120 M CB -1.181 31.443 32.600 0.040 0.000 1.377 120 M HN 0.507 nan 8.290 nan 0.000 0.411 121 L N 0.631 121.848 121.223 -0.009 0.000 2.012 121 L HA -0.106 4.235 4.340 0.001 0.000 0.210 121 L C 2.428 179.289 176.870 -0.014 0.000 1.073 121 L CA 2.340 57.165 54.840 -0.024 0.000 0.748 121 L CB -1.092 40.950 42.059 -0.027 0.000 0.891 121 L HN 0.248 nan 8.230 nan 0.000 0.431 122 A N -0.717 122.100 122.820 -0.004 0.000 1.969 122 A HA -0.022 4.299 4.320 0.001 0.000 0.218 122 A C 2.425 180.012 177.584 0.005 0.000 1.169 122 A CA 1.628 53.665 52.037 0.000 0.000 0.635 122 A CB -1.039 17.964 19.000 0.004 0.000 0.810 122 A HN 0.595 nan 8.150 nan 0.000 0.445 123 A N 0.024 122.851 122.820 0.012 0.000 1.898 123 A HA -0.131 4.190 4.320 0.001 0.000 0.216 123 A C 2.236 179.829 177.584 0.015 0.000 1.181 123 A CA 1.414 53.463 52.037 0.020 0.000 0.620 123 A CB -0.438 18.583 19.000 0.035 0.000 0.819 123 A HN 0.543 nan 8.150 nan 0.000 0.442 124 R N -0.259 120.246 120.500 0.008 0.000 2.081 124 R HA -0.142 4.199 4.340 0.001 0.000 0.235 124 R C 2.142 178.436 176.300 -0.010 0.000 1.131 124 R CA 1.646 57.745 56.100 -0.002 0.000 0.960 124 R CB -0.373 29.911 30.300 -0.026 0.000 0.856 124 R HN 0.676 nan 8.270 nan 0.000 0.436 125 E N 0.319 120.512 120.200 -0.012 0.000 2.085 125 E HA -0.245 4.106 4.350 0.001 0.000 0.194 125 E C 1.935 178.532 176.600 -0.006 0.000 0.994 125 E CA 1.337 57.730 56.400 -0.012 0.000 0.801 125 E CB 0.005 29.698 29.700 -0.011 0.000 0.743 125 E HN 0.210 nan 8.360 nan 0.000 0.453 126 E N 0.876 121.076 120.200 0.000 0.000 2.106 126 E HA -0.132 4.219 4.350 0.001 0.000 0.192 126 E C 1.797 178.398 176.600 0.003 0.000 0.984 126 E CA 1.301 57.703 56.400 0.004 0.000 0.806 126 E CB -0.191 29.514 29.700 0.009 0.000 0.750 126 E HN 0.233 nan 8.360 nan 0.000 0.458 127 A N 0.468 123.289 122.820 0.001 0.000 1.902 127 A HA -0.113 4.207 4.320 0.001 0.000 0.217 127 A C 2.307 179.883 177.584 -0.013 0.000 1.181 127 A CA 1.411 53.445 52.037 -0.005 0.000 0.623 127 A CB -0.727 18.270 19.000 -0.005 0.000 0.818 127 A HN 0.346 nan 8.150 nan 0.000 0.443 128 L N -1.210 120.005 121.223 -0.013 0.000 2.093 128 L HA -0.154 4.186 4.340 0.001 0.000 0.208 128 L C 2.801 179.666 176.870 -0.009 0.000 1.085 128 L CA 1.602 56.433 54.840 -0.016 0.000 0.755 128 L CB -0.435 41.613 42.059 -0.017 0.000 0.904 128 L HN 0.438 nan 8.230 nan 0.000 0.435 129 R N 0.480 120.977 120.500 -0.005 0.000 2.081 129 R HA -0.158 4.183 4.340 0.001 0.000 0.235 129 R C 2.322 178.623 176.300 0.003 0.000 1.131 129 R CA 1.378 57.478 56.100 -0.001 0.000 0.960 129 R CB -0.181 30.120 30.300 0.001 0.000 0.856 129 R HN 0.312 nan 8.270 nan 0.000 0.436 130 L N 0.735 121.960 121.223 0.004 0.000 2.093 130 L HA -0.157 4.184 4.340 0.001 0.000 0.208 130 L C 2.713 179.588 176.870 0.008 0.000 1.085 130 L CA 1.428 56.273 54.840 0.008 0.000 0.755 130 L CB -0.431 41.634 42.059 0.010 0.000 0.904 130 L HN 0.235 nan 8.230 nan 0.000 0.435 131 K N 0.356 120.756 120.400 -0.001 0.000 2.063 131 K HA -0.279 4.042 4.320 0.001 0.000 0.208 131 K C 2.076 178.681 176.600 0.009 0.000 1.048 131 K CA 1.915 58.202 56.287 -0.001 0.000 0.928 131 K CB 0.053 32.542 32.500 -0.019 0.000 0.713 131 K HN 0.090 nan 8.250 nan 0.000 0.442 132 E N 1.140 121.343 120.200 0.005 0.000 2.047 132 E HA -0.207 4.144 4.350 0.001 0.000 0.191 132 E C 1.850 178.457 176.600 0.012 0.000 0.987 132 E CA 1.774 58.179 56.400 0.008 0.000 0.799 132 E CB -0.129 29.573 29.700 0.004 0.000 0.752 132 E HN 0.437 nan 8.360 nan 0.000 0.449 133 E N -0.270 119.937 120.200 0.012 0.000 2.077 133 E HA -0.153 4.198 4.350 0.001 0.000 0.193 133 E C 1.737 178.348 176.600 0.019 0.000 0.989 133 E CA 1.332 57.740 56.400 0.014 0.000 0.800 133 E CB -0.061 29.647 29.700 0.013 0.000 0.746 133 E HN 0.373 nan 8.360 nan 0.000 0.452 134 L N -0.802 120.434 121.223 0.022 0.000 2.585 134 L HA 0.295 4.635 4.340 0.001 0.000 0.226 134 L C 1.290 178.180 176.870 0.034 0.000 1.113 134 L CA 0.232 55.089 54.840 0.029 0.000 0.876 134 L CB 0.399 42.477 42.059 0.033 0.000 1.072 134 L HN 0.339 nan 8.230 nan 0.000 0.468 135 G N 1.338 110.157 108.800 0.032 0.000 2.273 135 G HA2 -0.265 3.696 3.960 0.001 0.000 0.280 135 G HA3 -0.265 3.696 3.960 0.001 0.000 0.280 135 G C 0.396 175.330 174.900 0.056 0.000 1.047 135 G CA 0.266 45.389 45.100 0.039 0.000 0.869 135 G HN 0.507 nan 8.290 nan 0.000 0.502 136 A N -0.619 122.233 122.820 0.054 0.000 2.296 136 A HA 0.738 5.058 4.320 0.001 0.000 0.264 136 A C 0.016 177.665 177.584 0.108 0.000 1.097 136 A CA -0.239 51.843 52.037 0.075 0.000 0.811 136 A CB 0.590 19.619 19.000 0.048 0.000 1.072 136 A HN 1.429 nan 8.150 nan 0.000 0.495 137 F N 0.952 120.881 119.950 -0.035 0.000 2.410 137 F HA 0.570 5.098 4.527 0.001 0.000 0.349 137 F C -0.084 175.691 175.800 -0.043 0.000 1.117 137 F CA -0.936 57.032 58.000 -0.052 0.000 1.104 137 F CB 1.102 40.042 39.000 -0.099 0.000 1.122 137 F HN 0.487 nan 8.300 nan 0.000 0.483 138 M N 9.905 129.054 119.600 -0.752 0.000 2.072 138 M HA 0.371 4.852 4.480 0.001 0.000 0.331 138 M C -2.125 173.577 176.300 -0.997 0.000 1.004 138 M CA -1.824 53.077 55.300 -0.665 0.000 0.952 138 M CB 1.748 34.173 32.600 -0.291 0.000 1.511 138 M HN 0.380 nan 8.290 nan 0.000 0.422 139 P HA -0.171 nan 4.420 nan 0.000 0.216 139 P C -0.456 176.692 177.300 -0.252 0.000 1.154 139 P CA 1.360 64.128 63.100 -0.555 0.000 0.865 139 P CB 0.089 31.656 31.700 -0.221 0.000 0.789 140 D N -1.627 118.668 120.400 -0.175 0.000 2.848 140 D HA -0.165 4.476 4.640 0.001 0.000 0.245 140 D C 1.108 177.412 176.300 0.005 0.000 1.122 140 D CA 0.800 54.775 54.000 -0.042 0.000 0.769 140 D CB -1.257 39.518 40.800 -0.041 0.000 1.025 140 D HN 0.446 nan 8.370 nan 0.000 0.423 141 Q N -0.830 118.946 119.800 -0.040 0.000 2.248 141 Q HA -0.208 4.133 4.340 0.001 0.000 0.208 141 Q C 1.752 177.649 176.000 -0.172 0.000 0.984 141 Q CA 1.554 57.273 55.803 -0.139 0.000 0.875 141 Q CB -0.413 28.160 28.738 -0.274 0.000 0.910 141 Q HN 0.545 nan 8.270 nan 0.000 0.433 142 F N 0.746 120.753 119.950 0.096 0.000 2.710 142 F HA 0.159 4.687 4.527 0.001 0.000 0.298 142 F C 1.615 177.479 175.800 0.106 0.000 1.137 142 F CA 0.674 58.757 58.000 0.137 0.000 1.444 142 F CB 0.391 39.539 39.000 0.246 0.000 1.111 142 F HN 0.020 nan 8.300 nan 0.000 0.580 143 K N -0.966 119.558 120.400 0.205 0.000 2.450 143 K HA 0.079 4.400 4.320 0.001 0.000 0.206 143 K C 0.124 176.773 176.600 0.081 0.000 1.148 143 K CA -0.165 56.202 56.287 0.133 0.000 1.014 143 K CB 0.166 32.730 32.500 0.107 0.000 0.966 143 K HN 0.021 nan 8.250 nan 0.000 0.566 144 N N 3.902 122.640 118.700 0.065 0.000 2.416 144 N HA 0.016 4.757 4.740 0.001 0.000 0.265 144 N C -1.685 173.856 175.510 0.051 0.000 1.195 144 N CA -1.393 51.689 53.050 0.054 0.000 0.943 144 N CB 0.908 39.424 38.487 0.049 0.000 1.115 144 N HN -0.090 nan 8.380 nan 0.000 0.481 145 P HA -0.160 nan 4.420 nan 0.000 0.225 145 P C 0.620 177.944 177.300 0.040 0.000 1.148 145 P CA 0.794 63.914 63.100 0.034 0.000 0.779 145 P CB 0.164 31.876 31.700 0.020 0.000 0.780 146 A N 0.292 123.147 122.820 0.057 0.000 2.067 146 A HA -0.189 4.132 4.320 0.001 0.000 0.219 146 A C 2.330 179.956 177.584 0.070 0.000 1.158 146 A CA 1.466 53.558 52.037 0.091 0.000 0.661 146 A CB -1.368 17.685 19.000 0.088 0.000 0.801 146 A HN 0.171 nan 8.150 nan 0.000 0.452 147 N N 0.801 119.526 118.700 0.042 0.000 2.058 147 N HA -0.138 4.603 4.740 0.001 0.000 0.191 147 N C 1.622 177.142 175.510 0.017 0.000 1.037 147 N CA 2.103 55.165 53.050 0.020 0.000 0.848 147 N CB -0.583 37.926 38.487 0.036 0.000 1.021 147 N HN 0.173 nan 8.380 nan 0.000 0.422 148 V N 1.561 121.506 119.914 0.052 0.000 2.332 148 V HA -0.180 3.941 4.120 0.001 0.000 0.248 148 V C 2.735 178.841 176.094 0.020 0.000 1.055 148 V CA 1.915 64.258 62.300 0.072 0.000 1.038 148 V CB -0.636 31.209 31.823 0.036 0.000 0.651 148 V HN 0.387 nan 8.190 nan 0.000 0.450 149 R N 0.051 120.541 120.500 -0.016 0.000 2.105 149 R HA -0.189 4.151 4.340 0.001 0.000 0.239 149 R C 2.303 178.423 176.300 -0.300 0.000 1.135 149 R CA 1.570 57.666 56.100 -0.006 0.000 0.967 149 R CB -0.445 29.917 30.300 0.104 0.000 0.861 149 R HN 0.514 nan 8.270 nan 0.000 0.442 150 A N 0.067 122.455 122.820 -0.720 0.000 1.908 150 A HA -0.221 4.100 4.320 0.001 0.000 0.218 150 A C 1.707 178.759 177.584 -0.887 0.000 1.181 150 A CA 1.902 53.018 52.037 -1.535 0.000 0.627 150 A CB -0.736 17.541 19.000 -1.204 0.000 0.818 150 A HN 0.577 nan 8.150 nan 0.000 0.445 151 H N -3.812 115.065 119.070 -0.321 0.000 2.470 151 H HA 0.004 4.561 4.556 0.001 0.000 0.289 151 H C 1.826 177.049 175.328 -0.176 0.000 1.033 151 H CA 1.395 57.311 56.048 -0.221 0.000 1.331 151 H CB -0.140 29.526 29.762 -0.159 0.000 1.414 151 H HN 0.634 nan 8.280 nan 0.000 0.545 152 Y N 1.672 121.893 120.300 -0.132 0.000 2.314 152 Y HA -0.108 4.443 4.550 0.001 0.000 0.293 152 Y C 1.586 177.383 175.900 -0.171 0.000 1.129 152 Y CA 1.291 59.336 58.100 -0.092 0.000 1.201 152 Y CB 0.294 38.742 38.460 -0.019 0.000 0.999 152 Y HN 0.194 nan 8.280 nan 0.000 0.541 153 E N -1.621 118.468 120.200 -0.185 0.000 2.364 153 E HA -0.001 4.350 4.350 0.001 0.000 0.196 153 E C 1.594 178.049 176.600 -0.241 0.000 0.990 153 E CA 1.141 57.419 56.400 -0.204 0.000 0.886 153 E CB 0.272 29.985 29.700 0.022 0.000 0.866 153 E HN 0.584 nan 8.360 nan 0.000 0.493 154 T N -2.900 111.487 114.554 -0.278 0.000 3.321 154 T HA 0.011 4.362 4.350 0.001 0.000 0.251 154 T C 2.129 176.696 174.700 -0.221 0.000 0.999 154 T CA 0.566 62.542 62.100 -0.207 0.000 1.186 154 T CB -0.390 68.407 68.868 -0.117 0.000 1.163 154 T HN -0.159 nan 8.240 nan 0.000 0.399 155 T N 1.964 116.408 114.554 -0.182 0.000 2.684 155 T HA 0.032 4.383 4.350 0.001 0.000 0.267 155 T C 2.179 176.747 174.700 -0.219 0.000 1.036 155 T CA 1.781 63.816 62.100 -0.110 0.000 1.148 155 T CB -1.219 67.688 68.868 0.066 0.000 0.863 155 T HN 0.604 nan 8.240 nan 0.000 0.436 156 G N 2.428 111.020 108.800 -0.347 0.000 2.453 156 G HA2 -0.136 3.824 3.960 0.001 0.000 0.215 156 G HA3 -0.136 3.824 3.960 0.001 0.000 0.215 156 G C -0.673 173.818 174.900 -0.683 0.000 1.201 156 G CA 0.664 45.465 45.100 -0.499 0.000 0.784 156 G HN 0.399 nan 8.290 nan 0.000 0.545 157 P HA -0.060 nan 4.420 nan 0.000 0.216 157 P C 1.667 178.843 177.300 -0.206 0.000 1.153 157 P CA 1.429 64.103 63.100 -0.710 0.000 0.858 157 P CB -0.014 31.332 31.700 -0.590 0.000 0.789 158 E N -0.978 119.108 120.200 -0.190 0.000 2.051 158 E HA -0.192 4.159 4.350 0.001 0.000 0.192 158 E C 1.913 178.482 176.600 -0.051 0.000 0.991 158 E CA 0.880 57.230 56.400 -0.083 0.000 0.799 158 E CB -0.731 28.930 29.700 -0.066 0.000 0.748 158 E HN 0.097 nan 8.360 nan 0.000 0.449 159 L N 0.238 121.421 121.223 -0.067 0.000 2.017 159 L HA -0.199 4.142 4.340 0.001 0.000 0.208 159 L C 2.253 179.108 176.870 -0.025 0.000 1.073 159 L CA 1.709 56.522 54.840 -0.044 0.000 0.745 159 L CB -0.665 41.350 42.059 -0.073 0.000 0.894 159 L HN 0.140 nan 8.230 nan 0.000 0.432 160 Y N 0.493 120.741 120.300 -0.087 0.000 2.128 160 Y HA -0.306 4.244 4.550 0.001 0.000 0.284 160 Y C 2.689 178.558 175.900 -0.050 0.000 1.154 160 Y CA 2.381 60.466 58.100 -0.026 0.000 1.149 160 Y CB -0.231 38.316 38.460 0.145 0.000 0.976 160 Y HN 0.469 nan 8.280 nan 0.000 0.505 161 E N -0.133 120.108 120.200 0.068 0.000 2.051 161 E HA -0.228 4.123 4.350 0.001 0.000 0.192 161 E C 2.280 178.807 176.600 -0.122 0.000 0.991 161 E CA 1.115 57.502 56.400 -0.022 0.000 0.799 161 E CB -0.366 29.354 29.700 0.034 0.000 0.748 161 E HN 0.540 nan 8.360 nan 0.000 0.449 162 A N 0.988 123.741 122.820 -0.112 0.000 1.940 162 A HA -0.111 4.210 4.320 0.001 0.000 0.219 162 A C 1.986 179.404 177.584 -0.277 0.000 1.176 162 A CA 1.044 52.995 52.037 -0.143 0.000 0.631 162 A CB -0.386 18.559 19.000 -0.091 0.000 0.814 162 A HN 0.333 nan 8.150 nan 0.000 0.446 163 L N -0.736 120.281 121.223 -0.343 0.000 2.685 163 L HA 0.131 4.472 4.340 0.001 0.000 0.233 163 L C -0.141 176.483 176.870 -0.411 0.000 1.173 163 L CA -0.021 54.529 54.840 -0.483 0.000 0.961 163 L CB -0.538 41.229 42.059 -0.488 0.000 1.217 163 L HN 0.447 nan 8.230 nan 0.000 0.478 164 E N 0.219 120.203 120.200 -0.360 0.000 2.403 164 E HA -0.291 4.060 4.350 0.001 0.000 0.241 164 E C 1.259 177.581 176.600 -0.463 0.000 1.201 164 E CA 0.305 56.505 56.400 -0.334 0.000 0.721 164 E CB -1.521 28.048 29.700 -0.218 0.000 1.245 164 E HN 0.739 nan 8.360 nan 0.000 0.392 165 G N 0.317 108.609 108.800 -0.846 0.000 2.175 165 G HA2 -0.405 3.555 3.960 0.001 0.000 0.265 165 G HA3 -0.405 3.555 3.960 0.001 0.000 0.265 165 G C 0.218 174.880 174.900 -0.396 0.000 0.979 165 G CA 0.701 45.162 45.100 -1.065 0.000 0.663 165 G HN 0.338 nan 8.290 nan 0.000 0.533 166 R N 0.002 120.326 120.500 -0.294 0.000 2.522 166 R HA 0.625 4.966 4.340 0.001 0.000 0.290 166 R C -0.139 176.104 176.300 -0.096 0.000 1.216 166 R CA -0.160 55.861 56.100 -0.133 0.000 1.250 166 R CB 0.456 30.685 30.300 -0.119 0.000 1.143 166 R HN 0.357 nan 8.270 nan 0.000 0.553 167 I N 1.129 121.691 120.570 -0.014 0.000 2.512 167 I HA 0.166 4.336 4.170 0.001 0.000 0.287 167 I C 0.069 176.268 176.117 0.136 0.000 1.069 167 I CA -0.493 60.833 61.300 0.044 0.000 1.056 167 I CB 2.519 40.542 38.000 0.038 0.000 1.229 167 I HN 0.441 nan 8.210 nan 0.000 0.429 168 D N 4.530 125.033 120.400 0.172 0.000 2.355 168 D HA 0.262 4.902 4.640 0.001 0.000 0.206 168 D C 0.414 176.825 176.300 0.186 0.000 1.010 168 D CA 0.564 54.703 54.000 0.232 0.000 0.875 168 D CB 1.320 42.216 40.800 0.159 0.000 0.966 168 D HN 0.552 nan 8.370 nan 0.000 0.512 169 A N 0.595 123.514 122.820 0.165 0.000 2.540 169 A HA 0.477 4.798 4.320 0.001 0.000 0.297 169 A C -1.946 175.774 177.584 0.228 0.000 1.056 169 A CA -0.633 51.502 52.037 0.164 0.000 0.700 169 A CB 1.448 20.513 19.000 0.108 0.000 1.280 169 A HN 0.005 nan 8.150 nan 0.000 0.398 170 F N 2.900 122.891 119.950 0.069 0.000 2.449 170 F HA 0.691 5.219 4.527 0.001 0.000 0.342 170 F C -1.100 174.749 175.800 0.083 0.000 1.127 170 F CA -1.001 57.044 58.000 0.076 0.000 0.975 170 F CB 1.780 40.820 39.000 0.066 0.000 1.146 170 F HN 0.377 nan 8.300 nan 0.000 0.444 171 V N 7.307 126.919 119.914 -0.503 0.000 2.448 171 V HA 0.472 4.592 4.120 0.001 0.000 0.295 171 V C -1.489 174.293 176.094 -0.519 0.000 1.025 171 V CA -0.904 61.143 62.300 -0.422 0.000 0.859 171 V CB 1.437 33.163 31.823 -0.162 0.000 0.988 171 V HN 0.723 nan 8.190 nan 0.000 0.431 172 Y N 2.169 122.129 120.300 -0.566 0.000 2.519 172 Y HA 0.666 5.217 4.550 0.001 0.000 0.336 172 Y C 0.290 176.047 175.900 -0.239 0.000 1.089 172 Y CA -0.719 57.136 58.100 -0.407 0.000 1.025 172 Y CB 2.205 40.385 38.460 -0.467 0.000 1.318 172 Y HN 0.701 nan 8.280 nan 0.000 0.452 173 G N 3.044 111.267 108.800 -0.963 0.000 2.448 173 G HA2 0.346 4.306 3.960 0.001 0.000 0.309 173 G HA3 0.346 4.306 3.960 0.001 0.000 0.309 173 G C -0.520 173.991 174.900 -0.649 0.000 1.027 173 G CA -0.346 44.347 45.100 -0.679 0.000 1.104 173 G HN 0.566 nan 8.290 nan 0.000 0.428 174 S N 1.521 117.062 115.700 -0.265 0.000 2.549 174 S HA 0.514 4.985 4.470 0.001 0.000 0.283 174 S C 1.297 175.865 174.600 -0.053 0.000 1.320 174 S CA 0.338 58.509 58.200 -0.048 0.000 1.058 174 S CB 0.963 64.167 63.200 0.007 0.000 0.882 174 S HN 0.715 nan 8.310 nan 0.000 0.498 175 G N 1.928 110.752 108.800 0.040 0.000 2.478 175 G HA2 0.045 4.006 3.960 0.001 0.000 0.211 175 G HA3 0.045 4.006 3.960 0.001 0.000 0.211 175 G C 1.219 176.194 174.900 0.126 0.000 1.726 175 G CA 0.454 45.591 45.100 0.061 0.000 0.725 175 G HN 0.754 nan 8.290 nan 0.000 0.654 176 T N -2.053 112.528 114.554 0.045 0.000 3.067 176 T HA 0.353 4.703 4.350 0.001 0.000 0.261 176 T C 1.949 176.717 174.700 0.115 0.000 1.110 176 T CA 1.229 63.328 62.100 -0.002 0.000 1.113 176 T CB 0.143 68.836 68.868 -0.292 0.000 0.917 176 T HN 1.763 nan 8.240 nan 0.000 0.499 177 G N 0.185 109.042 108.800 0.095 0.000 2.217 177 G HA2 -0.209 3.752 3.960 0.001 0.000 0.246 177 G HA3 -0.209 3.752 3.960 0.001 0.000 0.246 177 G C 1.191 176.130 174.900 0.065 0.000 0.990 177 G CA 0.089 45.245 45.100 0.093 0.000 0.627 177 G HN 0.899 nan 8.290 nan 0.000 0.522 178 G N 0.043 108.873 108.800 0.050 0.000 2.446 178 G HA2 -0.025 3.935 3.960 0.001 0.000 0.217 178 G HA3 -0.025 3.935 3.960 0.001 0.000 0.217 178 G C 1.677 176.548 174.900 -0.048 0.000 1.168 178 G CA 2.490 47.632 45.100 0.071 0.000 0.771 178 G HN 0.661 nan 8.290 nan 0.000 0.551 179 T N 0.838 115.154 114.554 -0.396 0.000 2.674 179 T HA -0.063 4.288 4.350 0.001 0.000 0.265 179 T C 2.297 176.816 174.700 -0.301 0.000 1.039 179 T CA 1.016 62.614 62.100 -0.837 0.000 1.150 179 T CB -0.157 67.998 68.868 -1.189 0.000 0.864 179 T HN 0.214 nan 8.240 nan 0.000 0.427 180 I N 0.689 121.216 120.570 -0.073 0.000 2.394 180 I HA -0.187 3.984 4.170 0.001 0.000 0.251 180 I C 2.280 178.486 176.117 0.149 0.000 1.136 180 I CA 1.133 62.544 61.300 0.186 0.000 1.425 180 I CB -0.088 38.036 38.000 0.207 0.000 1.079 180 I HN 0.248 nan 8.210 nan 0.000 0.425 181 T N 0.004 114.605 114.554 0.077 0.000 2.770 181 T HA -0.046 4.305 4.350 0.001 0.000 0.263 181 T C 1.691 176.438 174.700 0.077 0.000 1.039 181 T CA 1.254 63.397 62.100 0.071 0.000 1.142 181 T CB -0.688 68.212 68.868 0.053 0.000 0.868 181 T HN 0.563 nan 8.240 nan 0.000 0.435 182 G N 1.065 109.915 108.800 0.083 0.000 2.433 182 G HA2 -0.160 3.801 3.960 0.001 0.000 0.216 182 G HA3 -0.160 3.801 3.960 0.001 0.000 0.216 182 G C 1.704 176.697 174.900 0.155 0.000 1.186 182 G CA 0.883 46.078 45.100 0.158 0.000 0.779 182 G HN 0.415 nan 8.290 nan 0.000 0.543 183 V N 1.568 121.477 119.914 -0.008 0.000 2.358 183 V HA -0.026 4.095 4.120 0.001 0.000 0.246 183 V C 3.156 179.163 176.094 -0.144 0.000 1.047 183 V CA 1.894 64.076 62.300 -0.196 0.000 1.035 183 V CB -1.046 30.423 31.823 -0.590 0.000 0.658 183 V HN 0.438 nan 8.190 nan 0.000 0.452 184 G N -0.074 108.718 108.800 -0.014 0.000 2.446 184 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 184 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 184 G C 1.766 176.711 174.900 0.076 0.000 1.168 184 G CA 0.885 46.036 45.100 0.085 0.000 0.771 184 G HN 0.426 nan 8.290 nan 0.000 0.551 185 R N -1.190 119.378 120.500 0.113 0.000 2.081 185 R HA -0.065 4.276 4.340 0.001 0.000 0.235 185 R C 2.338 178.745 176.300 0.179 0.000 1.131 185 R CA 1.300 57.477 56.100 0.128 0.000 0.960 185 R CB -0.581 29.783 30.300 0.106 0.000 0.856 185 R HN 0.482 nan 8.270 nan 0.000 0.436 186 Y N 1.567 121.942 120.300 0.126 0.000 2.128 186 Y HA -0.219 4.331 4.550 0.001 0.000 0.284 186 Y C 1.926 177.729 175.900 -0.161 0.000 1.154 186 Y CA 1.597 59.656 58.100 -0.069 0.000 1.149 186 Y CB -0.153 38.155 38.460 -0.254 0.000 0.976 186 Y HN -0.038 nan 8.280 nan 0.000 0.505 187 L N -0.176 121.027 121.223 -0.033 0.000 2.056 187 L HA -0.205 4.136 4.340 0.001 0.000 0.207 187 L C 2.404 179.204 176.870 -0.117 0.000 1.078 187 L CA 1.435 56.227 54.840 -0.081 0.000 0.749 187 L CB -0.570 41.476 42.059 -0.021 0.000 0.901 187 L HN 0.090 nan 8.230 nan 0.000 0.433 188 K N 0.390 120.750 120.400 -0.066 0.000 2.209 188 K HA -0.167 4.154 4.320 0.001 0.000 0.204 188 K C 1.781 178.321 176.600 -0.101 0.000 1.048 188 K CA 1.152 57.402 56.287 -0.062 0.000 0.940 188 K CB -0.079 32.413 32.500 -0.014 0.000 0.729 188 K HN 0.469 nan 8.250 nan 0.000 0.451 189 E N 0.140 120.252 120.200 -0.145 0.000 2.347 189 E HA -0.106 4.244 4.350 0.001 0.000 0.196 189 E C 1.664 178.128 176.600 -0.225 0.000 1.008 189 E CA 0.675 56.975 56.400 -0.167 0.000 0.852 189 E CB 0.174 29.764 29.700 -0.184 0.000 0.783 189 E HN 0.243 nan 8.360 nan 0.000 0.505 190 R N -0.201 120.126 120.500 -0.288 0.000 2.342 190 R HA 0.280 4.621 4.340 0.001 0.000 0.204 190 R C 0.465 176.690 176.300 -0.126 0.000 0.882 190 R CA 0.130 56.069 56.100 -0.268 0.000 1.041 190 R CB 0.938 30.913 30.300 -0.542 0.000 1.188 190 R HN 0.006 nan 8.270 nan 0.000 0.598 191 I N 2.285 122.775 120.570 -0.132 0.000 2.460 191 I HA 0.241 4.412 4.170 0.001 0.000 0.277 191 I C -2.034 173.940 176.117 -0.238 0.000 1.057 191 I CA -2.207 58.975 61.300 -0.197 0.000 1.179 191 I CB 1.906 39.777 38.000 -0.216 0.000 1.329 191 I HN -0.254 nan 8.210 nan 0.000 0.478 192 P HA -0.205 nan 4.420 nan 0.000 0.218 192 P C 0.896 178.176 177.300 -0.034 0.000 1.146 192 P CA 1.723 64.779 63.100 -0.072 0.000 0.820 192 P CB -0.041 31.655 31.700 -0.006 0.000 0.778 193 H N -3.955 115.129 119.070 0.023 0.000 2.622 193 H HA 0.268 4.824 4.556 0.001 0.000 0.269 193 H C 0.516 175.867 175.328 0.037 0.000 0.977 193 H CA -0.509 55.555 56.048 0.026 0.000 1.179 193 H CB -0.962 28.814 29.762 0.023 0.000 1.458 193 H HN -0.139 nan 8.280 nan 0.000 0.531 194 V N 2.386 122.214 119.914 -0.143 0.000 2.694 194 V HA 0.030 4.150 4.120 0.001 0.000 0.306 194 V C -0.110 176.035 176.094 0.085 0.000 1.054 194 V CA 0.033 62.343 62.300 0.017 0.000 1.161 194 V CB 0.360 32.164 31.823 -0.031 0.000 0.916 194 V HN 0.482 nan 8.190 nan 0.000 0.490 195 K N 5.296 125.770 120.400 0.123 0.000 2.159 195 K HA 0.584 4.905 4.320 0.001 0.000 0.266 195 K C -1.163 175.516 176.600 0.131 0.000 0.975 195 K CA -0.687 55.664 56.287 0.106 0.000 0.865 195 K CB 2.093 34.647 32.500 0.090 0.000 1.087 195 K HN 0.485 nan 8.250 nan 0.000 0.446 196 V N 5.066 125.052 119.914 0.121 0.000 2.334 196 V HA 0.290 4.411 4.120 0.001 0.000 0.281 196 V C -0.386 175.748 176.094 0.066 0.000 1.016 196 V CA -0.786 61.605 62.300 0.152 0.000 0.832 196 V CB 0.995 32.931 31.823 0.188 0.000 0.999 196 V HN 0.605 nan 8.190 nan 0.000 0.439 197 I N 4.443 125.016 120.570 0.005 0.000 2.362 197 I HA 0.612 4.783 4.170 0.001 0.000 0.289 197 I C 0.546 176.615 176.117 -0.079 0.000 0.994 197 I CA -0.492 60.789 61.300 -0.033 0.000 1.158 197 I CB 1.516 39.493 38.000 -0.039 0.000 1.315 197 I HN 0.622 nan 8.210 nan 0.000 0.451 198 A N 6.760 129.546 122.820 -0.057 0.000 2.316 198 A HA 0.733 5.053 4.320 0.001 0.000 0.284 198 A C -0.289 177.224 177.584 -0.118 0.000 1.115 198 A CA -0.374 51.617 52.037 -0.078 0.000 0.812 198 A CB 0.893 19.864 19.000 -0.049 0.000 1.064 198 A HN 0.471 nan 8.150 nan 0.000 0.489 199 V N 2.110 121.918 119.914 -0.176 0.000 2.604 199 V HA 0.637 4.757 4.120 0.001 0.000 0.305 199 V C -0.199 175.722 176.094 -0.289 0.000 1.043 199 V CA -0.452 61.715 62.300 -0.223 0.000 0.888 199 V CB 1.434 33.102 31.823 -0.258 0.000 0.995 199 V HN 1.117 nan 8.190 nan 0.000 0.429 200 E N 4.220 124.226 120.200 -0.323 0.000 2.413 200 E HA 0.628 4.979 4.350 0.001 0.000 0.277 200 E C -3.219 173.079 176.600 -0.505 0.000 0.958 200 E CA -2.482 53.687 56.400 -0.385 0.000 0.779 200 E CB 2.647 32.180 29.700 -0.279 0.000 1.278 200 E HN 0.355 nan 8.360 nan 0.000 0.456 201 P HA 0.097 nan 4.420 nan 0.000 0.276 201 P C 0.041 177.019 177.300 -0.538 0.000 1.230 201 P CA 0.124 62.865 63.100 -0.598 0.000 0.776 201 P CB 1.203 32.502 31.700 -0.668 0.000 0.888 202 A N 4.393 126.772 122.820 -0.734 0.000 2.019 202 A HA -0.194 4.127 4.320 0.001 0.000 0.219 202 A C 1.852 179.033 177.584 -0.671 0.000 1.164 202 A CA 1.311 52.813 52.037 -0.891 0.000 0.644 202 A CB -0.716 17.140 19.000 -1.908 0.000 0.805 202 A HN 0.478 nan 8.150 nan 0.000 0.449 203 R N -0.999 119.171 120.500 -0.548 0.000 2.307 203 R HA 0.081 4.422 4.340 0.001 0.000 0.199 203 R C 0.336 176.559 176.300 -0.128 0.000 1.000 203 R CA 0.900 56.849 56.100 -0.253 0.000 1.023 203 R CB -0.003 30.238 30.300 -0.099 0.000 0.908 203 R HN 0.319 nan 8.270 nan 0.000 0.473 204 S N 1.546 117.136 115.700 -0.183 0.000 2.539 204 S HA 0.057 4.528 4.470 0.001 0.000 0.185 204 S C -0.820 173.680 174.600 -0.166 0.000 1.181 204 S CA -0.772 57.365 58.200 -0.104 0.000 1.216 204 S CB -0.176 63.025 63.200 0.003 0.000 1.476 204 S HN 0.317 nan 8.310 nan 0.000 0.395 205 N N 2.066 120.665 118.700 -0.168 0.000 3.259 205 N HA 0.034 4.774 4.740 0.001 0.000 0.308 205 N C 1.301 176.749 175.510 -0.102 0.000 1.334 205 N CA -0.062 52.890 53.050 -0.164 0.000 1.202 205 N CB 0.084 38.462 38.487 -0.181 0.000 1.485 205 N HN 0.382 nan 8.380 nan 0.000 0.549 206 V N -1.781 118.081 119.914 -0.085 0.000 2.548 206 V HA -0.095 4.026 4.120 0.001 0.000 0.249 206 V C 1.931 177.999 176.094 -0.044 0.000 1.055 206 V CA 0.900 63.171 62.300 -0.049 0.000 1.065 206 V CB -0.750 31.057 31.823 -0.026 0.000 0.681 206 V HN 0.324 nan 8.190 nan 0.000 0.462 207 L N 0.717 121.902 121.223 -0.063 0.000 2.275 207 L HA -0.021 4.320 4.340 0.001 0.000 0.215 207 L C 2.400 179.244 176.870 -0.043 0.000 1.119 207 L CA 1.435 56.246 54.840 -0.048 0.000 0.790 207 L CB -0.508 41.514 42.059 -0.061 0.000 0.919 207 L HN 0.345 nan 8.230 nan 0.000 0.443 208 S N -0.437 115.230 115.700 -0.055 0.000 2.575 208 S HA 0.200 4.670 4.470 0.001 0.000 0.215 208 S C 1.418 176.000 174.600 -0.030 0.000 0.966 208 S CA 0.630 58.803 58.200 -0.044 0.000 0.911 208 S CB 0.520 63.683 63.200 -0.061 0.000 0.780 208 S HN 0.632 nan 8.310 nan 0.000 0.514 209 G N 1.046 109.830 108.800 -0.027 0.000 2.141 209 G HA2 -0.175 3.786 3.960 0.001 0.000 0.242 209 G HA3 -0.175 3.786 3.960 0.001 0.000 0.242 209 G C 0.401 175.290 174.900 -0.017 0.000 0.982 209 G CA -0.097 44.994 45.100 -0.016 0.000 0.662 209 G HN 0.748 nan 8.290 nan 0.000 0.527 210 G N -0.611 108.171 108.800 -0.029 0.000 2.714 210 G HA2 0.656 4.617 3.960 0.001 0.000 0.197 210 G HA3 0.656 4.617 3.960 0.001 0.000 0.197 210 G C -0.009 174.877 174.900 -0.024 0.000 1.449 210 G CA -0.242 44.840 45.100 -0.029 0.000 1.065 210 G HN 0.476 nan 8.290 nan 0.000 0.575 211 K N -0.312 120.072 120.400 -0.027 0.000 2.385 211 K HA 0.392 4.713 4.320 0.001 0.000 0.248 211 K C 0.042 176.632 176.600 -0.017 0.000 0.955 211 K CA -0.645 55.634 56.287 -0.014 0.000 0.816 211 K CB 2.470 34.968 32.500 -0.004 0.000 1.250 211 K HN 0.670 nan 8.250 nan 0.000 0.434 212 M N -0.423 119.178 119.600 0.002 0.000 2.232 212 M HA 0.492 4.973 4.480 0.001 0.000 0.321 212 M C 0.117 176.430 176.300 0.022 0.000 1.101 212 M CA 0.543 55.853 55.300 0.017 0.000 1.181 212 M CB 0.501 33.126 32.600 0.042 0.000 1.432 212 M HN 0.671 nan 8.290 nan 0.000 0.457 213 G N 0.962 109.790 108.800 0.046 0.000 2.547 213 G HA2 0.308 4.268 3.960 0.001 0.000 0.291 213 G HA3 0.308 4.268 3.960 0.001 0.000 0.291 213 G C -1.979 172.971 174.900 0.083 0.000 1.471 213 G CA -1.001 44.127 45.100 0.047 0.000 0.798 213 G HN 0.815 nan 8.290 nan 0.000 0.504 214 Q N -0.109 119.716 119.800 0.042 0.000 2.352 214 Q HA 0.472 4.812 4.340 0.001 0.000 0.260 214 Q C -0.006 176.024 176.000 0.049 0.000 0.976 214 Q CA 0.241 56.044 55.803 0.000 0.000 0.881 214 Q CB 0.819 29.546 28.738 -0.018 0.000 1.235 214 Q HN 0.808 nan 8.270 nan 0.000 0.419 215 H N -2.314 116.748 119.070 -0.013 0.000 2.990 215 H HA 0.515 5.072 4.556 0.001 0.000 0.336 215 H C 0.054 175.352 175.328 -0.050 0.000 1.306 215 H CA -0.858 55.170 56.048 -0.033 0.000 1.118 215 H CB 0.799 30.577 29.762 0.026 0.000 1.856 215 H HN 0.553 nan 8.280 nan 0.000 0.538 216 G N -0.210 108.575 108.800 -0.024 0.000 3.233 216 G HA2 0.104 4.064 3.960 0.001 0.000 0.234 216 G HA3 0.104 4.064 3.960 0.001 0.000 0.234 216 G C -0.601 174.277 174.900 -0.037 0.000 1.137 216 G CA -0.304 44.748 45.100 -0.080 0.000 0.763 216 G HN 0.382 nan 8.290 nan 0.000 0.549 217 F N 2.350 122.530 119.950 0.384 0.000 2.626 217 F HA 0.247 4.775 4.527 0.002 0.000 0.353 217 F C 0.980 176.867 175.800 0.146 0.000 1.230 217 F CA -0.608 57.519 58.000 0.212 0.000 1.298 217 F CB 0.000 39.060 39.000 0.100 0.000 1.670 217 F HN 0.043 nan 8.300 nan 0.000 0.633 218 Q N 1.181 121.051 119.800 0.117 0.000 2.283 218 Q HA 0.180 4.521 4.340 0.001 0.000 0.301 218 Q C 1.313 177.395 176.000 0.137 0.000 1.063 218 Q CA 1.035 56.898 55.803 0.101 0.000 0.952 218 Q CB 0.459 29.258 28.738 0.102 0.000 1.166 218 Q HN 0.968 nan 8.270 nan 0.000 0.381 219 G N 1.720 110.610 108.800 0.151 0.000 2.254 219 G HA2 -0.266 3.695 3.960 0.001 0.000 0.225 219 G HA3 -0.266 3.695 3.960 0.001 0.000 0.225 219 G C 0.083 175.049 174.900 0.110 0.000 1.003 219 G CA 0.308 45.489 45.100 0.135 0.000 0.622 219 G HN 0.650 nan 8.290 nan 0.000 0.507 220 M N -1.687 117.987 119.600 0.123 0.000 2.727 220 M HA 0.723 5.203 4.480 0.001 0.000 0.300 220 M C 0.750 177.098 176.300 0.081 0.000 1.246 220 M CA -0.200 55.119 55.300 0.032 0.000 0.835 220 M CB 2.150 34.679 32.600 -0.119 0.000 1.755 220 M HN 1.863 nan 8.290 nan 0.000 0.473 221 G N 1.929 110.690 108.800 -0.065 0.000 2.415 221 G HA2 -0.107 3.854 3.960 0.001 0.000 0.283 221 G HA3 -0.107 3.854 3.960 0.001 0.000 0.283 221 G C -1.766 173.164 174.900 0.049 0.000 1.014 221 G CA -0.115 44.922 45.100 -0.105 0.000 1.323 221 G HN 0.754 nan 8.290 nan 0.000 0.502 222 P HA 0.068 nan 4.420 nan 0.000 0.237 222 P C 1.509 178.668 177.300 -0.236 0.000 1.178 222 P CA 1.473 64.411 63.100 -0.271 0.000 0.766 222 P CB 0.044 31.289 31.700 -0.758 0.000 0.876 223 G N -0.103 108.607 108.800 -0.151 0.000 2.159 223 G HA2 -0.233 3.727 3.960 0.001 0.000 0.256 223 G HA3 -0.233 3.727 3.960 0.001 0.000 0.256 223 G C -0.090 174.857 174.900 0.079 0.000 0.977 223 G CA 0.250 45.348 45.100 -0.003 0.000 0.652 223 G HN 0.539 nan 8.290 nan 0.000 0.531 224 F N -1.961 117.956 119.950 -0.056 0.000 2.711 224 F HA 0.786 5.314 4.527 0.001 0.000 0.313 224 F C -0.560 175.213 175.800 -0.046 0.000 1.141 224 F CA -2.494 55.465 58.000 -0.068 0.000 0.941 224 F CB 0.863 39.794 39.000 -0.116 0.000 1.349 224 F HN -0.016 nan 8.300 nan 0.000 0.464 225 I N 4.011 124.722 120.570 0.236 0.000 2.291 225 I HA 0.296 4.467 4.170 0.001 0.000 0.290 225 I C -2.124 174.161 176.117 0.280 0.000 1.050 225 I CA -1.771 59.615 61.300 0.143 0.000 1.245 225 I CB 0.994 39.051 38.000 0.095 0.000 1.405 225 I HN 0.366 nan 8.210 nan 0.000 0.478 226 P HA 0.166 nan 4.420 nan 0.000 0.274 226 P C -0.000 177.441 177.300 0.235 0.000 1.231 226 P CA -0.261 63.062 63.100 0.373 0.000 0.790 226 P CB 1.309 33.289 31.700 0.466 0.000 0.951 227 E N 0.751 121.082 120.200 0.219 0.000 2.204 227 E HA -0.135 4.216 4.350 0.001 0.000 0.195 227 E C 1.302 177.974 176.600 0.120 0.000 0.990 227 E CA 1.166 57.648 56.400 0.137 0.000 0.821 227 E CB -0.475 29.293 29.700 0.114 0.000 0.750 227 E HN 0.389 nan 8.360 nan 0.000 0.477 228 N N 0.166 118.955 118.700 0.149 0.000 2.521 228 N HA -0.013 4.727 4.740 0.001 0.000 0.188 228 N C -0.393 175.173 175.510 0.093 0.000 1.146 228 N CA 0.127 53.242 53.050 0.109 0.000 0.893 228 N CB 0.135 38.687 38.487 0.108 0.000 0.975 228 N HN 0.117 nan 8.380 nan 0.000 0.451 229 L N 1.257 122.540 121.223 0.100 0.000 2.265 229 L HA 0.278 4.618 4.340 0.001 0.000 0.289 229 L C -0.505 176.401 176.870 0.060 0.000 1.033 229 L CA -0.608 54.279 54.840 0.078 0.000 0.814 229 L CB 0.973 43.078 42.059 0.077 0.000 1.203 229 L HN -0.172 nan 8.230 nan 0.000 0.423 230 D N 4.709 125.139 120.400 0.050 0.000 2.441 230 D HA 0.127 4.768 4.640 0.001 0.000 0.221 230 D C 1.145 177.467 176.300 0.037 0.000 1.156 230 D CA -0.011 54.011 54.000 0.037 0.000 0.896 230 D CB 0.607 41.424 40.800 0.027 0.000 1.028 230 D HN 0.661 nan 8.370 nan 0.000 0.509 231 L N 2.486 123.729 121.223 0.033 0.000 2.191 231 L HA -0.188 4.152 4.340 0.001 0.000 0.212 231 L C 2.377 179.262 176.870 0.025 0.000 1.103 231 L CA 1.138 55.995 54.840 0.028 0.000 0.769 231 L CB -0.506 41.567 42.059 0.023 0.000 0.908 231 L HN 0.386 nan 8.230 nan 0.000 0.438 232 S N -0.239 115.474 115.700 0.022 0.000 2.469 232 S HA -0.106 4.365 4.470 0.001 0.000 0.238 232 S C 1.795 176.409 174.600 0.024 0.000 0.998 232 S CA 0.738 58.950 58.200 0.019 0.000 0.957 232 S CB -0.404 62.804 63.200 0.014 0.000 0.764 232 S HN 0.437 nan 8.310 nan 0.000 0.514 233 L N 0.378 121.621 121.223 0.033 0.000 2.341 233 L HA 0.292 4.632 4.340 0.001 0.000 0.214 233 L C 0.593 177.494 176.870 0.052 0.000 1.115 233 L CA 0.139 55.006 54.840 0.044 0.000 0.820 233 L CB -0.291 41.803 42.059 0.058 0.000 0.944 233 L HN 0.275 nan 8.230 nan 0.000 0.452 234 L N 0.809 122.058 121.223 0.044 0.000 2.410 234 L HA 0.015 4.356 4.340 0.001 0.000 0.273 234 L C 0.557 177.447 176.870 0.032 0.000 1.152 234 L CA 0.060 54.923 54.840 0.039 0.000 0.855 234 L CB 0.519 42.594 42.059 0.026 0.000 1.129 234 L HN 0.120 nan 8.230 nan 0.000 0.463 235 D N 2.177 122.598 120.400 0.035 0.000 2.369 235 D HA 0.234 4.875 4.640 0.001 0.000 0.211 235 D C 0.695 177.006 176.300 0.020 0.000 1.077 235 D CA 0.345 54.363 54.000 0.031 0.000 0.842 235 D CB 1.447 42.272 40.800 0.041 0.000 0.947 235 D HN 0.766 nan 8.370 nan 0.000 0.509 236 G N -0.213 108.594 108.800 0.012 0.000 2.338 236 G HA2 0.362 4.323 3.960 0.001 0.000 0.295 236 G HA3 0.362 4.323 3.960 0.001 0.000 0.295 236 G C -1.903 172.989 174.900 -0.012 0.000 1.461 236 G CA -0.556 44.545 45.100 0.001 0.000 0.817 236 G HN -0.064 nan 8.290 nan 0.000 0.556 237 V N 0.783 120.685 119.914 -0.020 0.000 2.623 237 V HA 0.555 4.675 4.120 0.001 0.000 0.304 237 V C -0.302 175.769 176.094 -0.037 0.000 1.054 237 V CA -0.551 61.724 62.300 -0.040 0.000 0.882 237 V CB 1.646 33.440 31.823 -0.048 0.000 1.002 237 V HN 0.687 nan 8.190 nan 0.000 0.424 238 I N 4.049 124.590 120.570 -0.048 0.000 2.354 238 I HA 0.438 4.609 4.170 0.001 0.000 0.292 238 I C -0.049 176.028 176.117 -0.066 0.000 0.989 238 I CA -0.479 60.813 61.300 -0.013 0.000 1.188 238 I CB 1.850 39.866 38.000 0.027 0.000 1.342 238 I HN 0.601 nan 8.210 nan 0.000 0.457 239 Q N 4.966 124.728 119.800 -0.064 0.000 2.243 239 Q HA 0.592 4.932 4.340 0.001 0.000 0.252 239 Q C -1.050 174.804 176.000 -0.242 0.000 0.909 239 Q CA -0.589 55.089 55.803 -0.208 0.000 0.922 239 Q CB 2.653 31.256 28.738 -0.225 0.000 1.215 239 Q HN 0.403 nan 8.270 nan 0.000 0.427 240 V N 1.761 121.405 119.914 -0.450 0.000 2.823 240 V HA 0.459 4.580 4.120 0.001 0.000 0.312 240 V C -1.160 174.606 176.094 -0.546 0.000 1.072 240 V CA -0.980 61.013 62.300 -0.512 0.000 0.937 240 V CB 1.480 33.025 31.823 -0.464 0.000 1.013 240 V HN 0.705 nan 8.190 nan 0.000 0.430 241 W N 1.264 122.344 121.300 -0.367 0.000 2.551 241 W HA 0.583 5.244 4.660 0.001 0.000 0.330 241 W C 1.069 177.474 176.519 -0.191 0.000 1.063 241 W CA -0.450 56.767 57.345 -0.213 0.000 1.222 241 W CB 1.201 30.488 29.460 -0.289 0.000 1.349 241 W HN 0.590 nan 8.180 nan 0.000 0.536 242 E N 0.925 121.059 120.200 -0.110 0.000 2.160 242 E HA -0.236 4.114 4.350 0.001 0.000 0.195 242 E C 1.493 177.725 176.600 -0.613 0.000 0.991 242 E CA 1.507 57.413 56.400 -0.822 0.000 0.810 242 E CB 0.052 28.935 29.700 -1.361 0.000 0.742 242 E HN 0.477 nan 8.360 nan 0.000 0.466 243 E N 0.440 120.460 120.200 -0.300 0.000 2.209 243 E HA -0.177 4.174 4.350 0.001 0.000 0.196 243 E C 1.112 177.615 176.600 -0.162 0.000 0.993 243 E CA 1.359 57.629 56.400 -0.217 0.000 0.819 243 E CB 0.011 29.600 29.700 -0.185 0.000 0.745 243 E HN 0.291 nan 8.360 nan 0.000 0.477 244 D N -1.074 119.209 120.400 -0.196 0.000 2.338 244 D HA 0.125 4.766 4.640 0.001 0.000 0.224 244 D C 1.781 178.002 176.300 -0.131 0.000 0.967 244 D CA 1.026 54.890 54.000 -0.227 0.000 0.896 244 D CB -0.268 40.161 40.800 -0.618 0.000 1.028 244 D HN 0.159 nan 8.370 nan 0.000 0.493 245 A N 0.878 123.635 122.820 -0.104 0.000 1.898 245 A HA -0.128 4.193 4.320 0.001 0.000 0.216 245 A C 1.895 179.679 177.584 0.334 0.000 1.181 245 A CA 0.954 53.100 52.037 0.182 0.000 0.620 245 A CB -0.781 18.486 19.000 0.445 0.000 0.819 245 A HN 0.060 nan 8.150 nan 0.000 0.442 246 F N 0.008 119.914 119.950 -0.073 0.000 2.113 246 F HA 0.006 4.533 4.527 0.001 0.000 0.297 246 F C -0.310 175.439 175.800 -0.086 0.000 1.103 246 F CA 0.936 58.855 58.000 -0.135 0.000 1.248 246 F CB -2.091 36.793 39.000 -0.193 0.000 0.999 246 F HN 0.176 nan 8.300 nan 0.000 0.475 247 P HA -0.141 nan 4.420 nan 0.000 0.217 247 P C 2.073 179.438 177.300 0.109 0.000 1.150 247 P CA 0.947 64.106 63.100 0.099 0.000 0.832 247 P CB -0.014 31.733 31.700 0.079 0.000 0.787 248 L N -0.219 121.094 121.223 0.150 0.000 2.056 248 L HA -0.052 4.289 4.340 0.001 0.000 0.207 248 L C 2.169 179.115 176.870 0.128 0.000 1.078 248 L CA 1.888 56.828 54.840 0.167 0.000 0.749 248 L CB -1.539 40.678 42.059 0.263 0.000 0.901 248 L HN -0.129 nan 8.230 nan 0.000 0.433 249 A N -0.460 122.421 122.820 0.102 0.000 1.933 249 A HA -0.207 4.114 4.320 0.001 0.000 0.218 249 A C 2.418 180.059 177.584 0.096 0.000 1.175 249 A CA 1.692 53.763 52.037 0.057 0.000 0.628 249 A CB -0.524 18.428 19.000 -0.081 0.000 0.814 249 A HN 0.505 nan 8.150 nan 0.000 0.444 250 R N -0.863 119.680 120.500 0.070 0.000 2.115 250 R HA -0.033 4.307 4.340 0.001 0.000 0.230 250 R C 2.402 178.779 176.300 0.127 0.000 1.111 250 R CA 1.230 57.411 56.100 0.135 0.000 0.976 250 R CB -0.240 30.111 30.300 0.085 0.000 0.870 250 R HN 0.486 nan 8.270 nan 0.000 0.445 251 R N 0.519 121.079 120.500 0.100 0.000 2.092 251 R HA -0.046 4.294 4.340 0.001 0.000 0.231 251 R C 2.330 178.679 176.300 0.082 0.000 1.119 251 R CA 1.014 57.163 56.100 0.082 0.000 0.970 251 R CB -0.313 30.033 30.300 0.076 0.000 0.864 251 R HN 0.196 nan 8.270 nan 0.000 0.440 252 L N 0.152 121.432 121.223 0.095 0.000 2.042 252 L HA -0.188 4.153 4.340 0.001 0.000 0.210 252 L C 2.662 179.591 176.870 0.098 0.000 1.076 252 L CA 1.355 56.248 54.840 0.088 0.000 0.749 252 L CB -0.551 41.566 42.059 0.095 0.000 0.893 252 L HN 0.248 nan 8.230 nan 0.000 0.432 253 A N 0.161 123.064 122.820 0.140 0.000 1.873 253 A HA -0.161 4.160 4.320 0.001 0.000 0.215 253 A C 2.351 179.976 177.584 0.068 0.000 1.186 253 A CA 1.332 53.451 52.037 0.138 0.000 0.616 253 A CB -0.367 18.772 19.000 0.231 0.000 0.823 253 A HN 0.331 nan 8.150 nan 0.000 0.442 254 R N -0.610 119.931 120.500 0.068 0.000 2.200 254 R HA 0.034 4.375 4.340 0.001 0.000 0.208 254 R C 1.487 177.804 176.300 0.028 0.000 1.033 254 R CA 1.285 57.407 56.100 0.037 0.000 1.000 254 R CB -0.025 30.300 30.300 0.042 0.000 0.906 254 R HN 0.634 nan 8.270 nan 0.000 0.462 255 E N -0.389 119.832 120.200 0.035 0.000 2.413 255 E HA 0.019 4.370 4.350 0.001 0.000 0.203 255 E C 0.955 177.565 176.600 0.017 0.000 0.957 255 E CA 0.202 56.616 56.400 0.023 0.000 0.950 255 E CB 0.707 30.421 29.700 0.024 0.000 0.957 255 E HN 0.207 nan 8.360 nan 0.000 0.497 256 E N -0.372 119.843 120.200 0.026 0.000 2.514 256 E HA 0.114 4.465 4.350 0.001 0.000 0.215 256 E C 0.929 177.546 176.600 0.028 0.000 0.946 256 E CA 0.501 56.912 56.400 0.018 0.000 1.038 256 E CB 1.503 31.214 29.700 0.019 0.000 1.069 256 E HN 0.264 nan 8.360 nan 0.000 0.503 257 G N 2.171 110.993 108.800 0.037 0.000 2.160 257 G HA2 -0.276 3.685 3.960 0.001 0.000 0.251 257 G HA3 -0.276 3.685 3.960 0.001 0.000 0.251 257 G C 0.119 175.062 174.900 0.071 0.000 1.008 257 G CA 0.269 45.393 45.100 0.040 0.000 0.724 257 G HN 0.191 nan 8.290 nan 0.000 0.514 258 L N 0.276 121.552 121.223 0.088 0.000 2.283 258 L HA 0.503 4.843 4.340 0.001 0.000 0.281 258 L C 0.060 177.026 176.870 0.159 0.000 1.033 258 L CA -1.079 53.830 54.840 0.114 0.000 0.848 258 L CB 0.829 42.941 42.059 0.089 0.000 1.226 258 L HN 0.141 nan 8.230 nan 0.000 0.429 259 F N 5.742 125.658 119.950 -0.058 0.000 2.406 259 F HA 0.474 5.001 4.527 0.001 0.000 0.358 259 F C -0.453 175.284 175.800 -0.106 0.000 1.161 259 F CA -0.607 57.289 58.000 -0.173 0.000 1.185 259 F CB 0.037 38.783 39.000 -0.423 0.000 1.421 259 F HN 0.203 nan 8.300 nan 0.000 0.576 260 L N 3.593 124.747 121.223 -0.116 0.000 2.335 260 L HA 0.724 5.065 4.340 0.001 0.000 0.268 260 L C 0.999 177.795 176.870 -0.124 0.000 1.016 260 L CA -1.298 53.475 54.840 -0.112 0.000 0.805 260 L CB 0.849 42.917 42.059 0.015 0.000 1.311 260 L HN 0.516 nan 8.230 nan 0.000 0.456 261 G N -0.488 108.276 108.800 -0.060 0.000 2.621 261 G HA2 0.302 4.262 3.960 0.001 0.000 0.271 261 G HA3 0.302 4.262 3.960 0.001 0.000 0.271 261 G C 0.704 175.417 174.900 -0.311 0.000 1.236 261 G CA -0.617 44.398 45.100 -0.143 0.000 0.958 261 G HN 0.666 nan 8.290 nan 0.000 0.512 262 M N 0.537 119.756 119.600 -0.635 0.000 2.080 262 M HA -0.144 4.337 4.480 0.001 0.000 0.260 262 M C 2.857 179.165 176.300 0.013 0.000 1.068 262 M CA 2.160 57.176 55.300 -0.473 0.000 1.109 262 M CB -0.580 31.647 32.600 -0.623 0.000 1.342 262 M HN 0.614 nan 8.290 nan 0.000 0.405 263 S N -0.291 115.420 115.700 0.019 0.000 2.423 263 S HA -0.073 4.398 4.470 0.001 0.000 0.231 263 S C 1.897 176.506 174.600 0.015 0.000 1.014 263 S CA 1.460 59.717 58.200 0.095 0.000 0.965 263 S CB -0.571 62.626 63.200 -0.006 0.000 0.785 263 S HN 0.367 nan 8.310 nan 0.000 0.495 264 S N 1.779 117.484 115.700 0.007 0.000 2.383 264 S HA 0.069 4.540 4.470 0.001 0.000 0.227 264 S C 2.116 176.753 174.600 0.061 0.000 1.026 264 S CA 1.021 59.235 58.200 0.023 0.000 0.981 264 S CB -1.064 62.156 63.200 0.033 0.000 0.818 264 S HN 0.771 nan 8.310 nan 0.000 0.472 265 G N 1.261 110.117 108.800 0.094 0.000 2.418 265 G HA2 -0.058 3.903 3.960 0.001 0.000 0.217 265 G HA3 -0.058 3.903 3.960 0.001 0.000 0.217 265 G C 1.412 176.452 174.900 0.233 0.000 1.158 265 G CA 0.920 46.121 45.100 0.168 0.000 0.771 265 G HN 0.556 nan 8.290 nan 0.000 0.545 266 G N 0.870 109.802 108.800 0.219 0.000 2.402 266 G HA2 -0.102 3.859 3.960 0.001 0.000 0.216 266 G HA3 -0.102 3.859 3.960 0.001 0.000 0.216 266 G C 1.772 176.653 174.900 -0.032 0.000 1.162 266 G CA 0.695 45.784 45.100 -0.018 0.000 0.777 266 G HN 0.431 nan 8.290 nan 0.000 0.539 267 I N 0.436 120.959 120.570 -0.078 0.000 2.179 267 I HA -0.150 4.021 4.170 0.001 0.000 0.242 267 I C 2.743 178.865 176.117 0.009 0.000 1.088 267 I CA 0.578 61.823 61.300 -0.091 0.000 1.357 267 I CB -0.215 37.700 38.000 -0.142 0.000 1.051 267 I HN 0.016 nan 8.210 nan 0.000 0.409 268 V N -0.322 119.629 119.914 0.063 0.000 2.427 268 V HA -0.276 3.845 4.120 0.001 0.000 0.248 268 V C 2.089 178.241 176.094 0.096 0.000 1.051 268 V CA 1.706 64.050 62.300 0.074 0.000 1.048 268 V CB -0.709 31.165 31.823 0.085 0.000 0.666 268 V HN 0.604 nan 8.190 nan 0.000 0.456 269 W N 1.174 122.470 121.300 -0.007 0.000 2.335 269 W HA -0.240 4.421 4.660 0.001 0.000 0.311 269 W C 2.462 178.969 176.519 -0.019 0.000 1.213 269 W CA 2.317 59.664 57.345 0.004 0.000 1.274 269 W CB -0.316 29.159 29.460 0.025 0.000 1.148 269 W HN 0.188 nan 8.180 nan 0.000 0.498 270 A N 0.468 123.408 122.820 0.199 0.000 1.902 270 A HA -0.058 4.262 4.320 0.001 0.000 0.217 270 A C 2.068 179.582 177.584 -0.118 0.000 1.181 270 A CA 2.420 54.471 52.037 0.024 0.000 0.623 270 A CB -1.540 17.498 19.000 0.064 0.000 0.818 270 A HN 0.417 nan 8.150 nan 0.000 0.443 271 A N -0.187 122.590 122.820 -0.071 0.000 1.940 271 A HA -0.067 4.254 4.320 0.001 0.000 0.219 271 A C 2.145 179.668 177.584 -0.102 0.000 1.176 271 A CA 1.523 53.522 52.037 -0.062 0.000 0.631 271 A CB -0.587 18.406 19.000 -0.012 0.000 0.814 271 A HN 0.489 nan 8.150 nan 0.000 0.446 272 L N -0.739 120.383 121.223 -0.167 0.000 2.093 272 L HA -0.209 4.132 4.340 0.001 0.000 0.208 272 L C 2.837 179.552 176.870 -0.259 0.000 1.085 272 L CA 1.030 55.748 54.840 -0.203 0.000 0.755 272 L CB -0.560 41.347 42.059 -0.253 0.000 0.904 272 L HN 0.382 nan 8.230 nan 0.000 0.435 273 Q N -0.242 119.326 119.800 -0.387 0.000 2.084 273 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 273 Q C 2.437 178.328 176.000 -0.182 0.000 0.978 273 Q CA 1.298 56.889 55.803 -0.353 0.000 0.844 273 Q CB -0.762 27.695 28.738 -0.469 0.000 0.898 273 Q HN 0.371 nan 8.270 nan 0.000 0.426 274 V N 1.417 121.249 119.914 -0.137 0.000 2.427 274 V HA -0.202 3.919 4.120 0.001 0.000 0.248 274 V C 2.378 178.443 176.094 -0.048 0.000 1.051 274 V CA 1.579 63.838 62.300 -0.069 0.000 1.048 274 V CB -1.094 30.704 31.823 -0.041 0.000 0.666 274 V HN 0.324 nan 8.190 nan 0.000 0.456 275 A N 0.053 122.840 122.820 -0.055 0.000 1.933 275 A HA -0.250 4.071 4.320 0.001 0.000 0.218 275 A C 2.420 179.980 177.584 -0.039 0.000 1.175 275 A CA 2.003 54.022 52.037 -0.030 0.000 0.628 275 A CB -0.547 18.433 19.000 -0.032 0.000 0.814 275 A HN 0.482 nan 8.150 nan 0.000 0.444 276 R N -0.165 120.295 120.500 -0.068 0.000 2.092 276 R HA -0.133 4.208 4.340 0.001 0.000 0.231 276 R C 1.939 178.213 176.300 -0.043 0.000 1.119 276 R CA 1.636 57.700 56.100 -0.060 0.000 0.970 276 R CB -0.218 30.032 30.300 -0.084 0.000 0.864 276 R HN 0.692 nan 8.270 nan 0.000 0.440 277 E N 0.270 120.443 120.200 -0.045 0.000 2.072 277 E HA -0.167 4.184 4.350 0.001 0.000 0.191 277 E C 2.025 178.616 176.600 -0.016 0.000 0.985 277 E CA 1.204 57.587 56.400 -0.029 0.000 0.801 277 E CB -0.001 29.682 29.700 -0.028 0.000 0.750 277 E HN 0.355 nan 8.360 nan 0.000 0.452 278 L N -0.070 121.147 121.223 -0.010 0.000 2.131 278 L HA 0.052 4.393 4.340 0.001 0.000 0.206 278 L C 1.252 178.121 176.870 -0.002 0.000 1.087 278 L CA 0.559 55.399 54.840 -0.000 0.000 0.767 278 L CB -0.711 41.356 42.059 0.015 0.000 0.917 278 L HN 0.238 nan 8.230 nan 0.000 0.441 279 G N -0.515 108.282 108.800 -0.005 0.000 2.795 279 G HA2 -0.170 3.791 3.960 0.001 0.000 0.664 279 G HA3 -0.170 3.791 3.960 0.001 0.000 0.664 279 G C -2.748 172.155 174.900 0.005 0.000 1.381 279 G CA -1.132 43.966 45.100 -0.004 0.000 0.853 279 G HN -0.014 nan 8.290 nan 0.000 0.545 280 P HA 0.328 nan 4.420 nan 0.000 0.266 280 P C 1.284 178.594 177.300 0.017 0.000 1.193 280 P CA 2.312 65.419 63.100 0.012 0.000 0.770 280 P CB 0.567 32.271 31.700 0.006 0.000 0.836 281 G N 0.855 109.673 108.800 0.030 0.000 2.363 281 G HA2 -0.220 3.741 3.960 0.001 0.000 0.238 281 G HA3 -0.220 3.741 3.960 0.001 0.000 0.238 281 G C 0.254 175.179 174.900 0.042 0.000 1.062 281 G CA -0.031 45.088 45.100 0.032 0.000 0.629 281 G HN 0.506 nan 8.290 nan 0.000 0.514 282 K N 0.892 121.315 120.400 0.039 0.000 2.120 282 K HA 0.590 4.911 4.320 0.001 0.000 0.245 282 K C 0.593 177.248 176.600 0.091 0.000 1.024 282 K CA -0.106 56.212 56.287 0.050 0.000 0.906 282 K CB 0.417 32.939 32.500 0.037 0.000 1.051 282 K HN 0.477 nan 8.250 nan 0.000 0.491 283 R N 0.500 121.064 120.500 0.107 0.000 2.502 283 R HA 0.388 4.729 4.340 0.001 0.000 0.300 283 R C -0.974 175.422 176.300 0.161 0.000 0.984 283 R CA -0.805 55.390 56.100 0.158 0.000 0.882 283 R CB 1.507 31.875 30.300 0.114 0.000 1.180 283 R HN 0.198 nan 8.270 nan 0.000 0.444 284 V N 2.105 122.138 119.914 0.199 0.000 2.435 284 V HA 0.631 4.751 4.120 0.001 0.000 0.290 284 V C -0.041 176.200 176.094 0.245 0.000 1.030 284 V CA -0.697 61.709 62.300 0.177 0.000 0.881 284 V CB 1.626 33.518 31.823 0.115 0.000 0.983 284 V HN 0.893 nan 8.190 nan 0.000 0.445 285 A N 4.301 127.270 122.820 0.248 0.000 2.342 285 A HA 0.898 5.219 4.320 0.001 0.000 0.323 285 A C -0.258 177.515 177.584 0.315 0.000 1.125 285 A CA -0.389 51.832 52.037 0.308 0.000 0.785 285 A CB 1.276 20.448 19.000 0.287 0.000 1.221 285 A HN 1.340 nan 8.150 nan 0.000 0.463 286 C N 0.512 119.980 119.300 0.280 0.000 3.285 286 C HA 0.897 5.358 4.460 0.001 0.000 0.320 286 C C -0.880 174.279 174.990 0.283 0.000 1.411 286 C CA -0.907 58.232 59.018 0.202 0.000 1.429 286 C CB 0.261 28.053 27.740 0.087 0.000 1.812 286 C HN 0.766 nan 8.230 nan 0.000 0.454 287 I N 1.736 122.492 120.570 0.309 0.000 2.545 287 I HA 0.446 4.617 4.170 0.001 0.000 0.292 287 I C -0.035 176.252 176.117 0.283 0.000 1.040 287 I CA -0.123 61.370 61.300 0.322 0.000 1.068 287 I CB 2.085 40.296 38.000 0.352 0.000 1.251 287 I HN 0.824 nan 8.210 nan 0.000 0.424 288 S N 6.567 122.396 115.700 0.214 0.000 2.411 288 S HA 0.360 4.831 4.470 0.001 0.000 0.294 288 S C -1.836 172.879 174.600 0.192 0.000 1.115 288 S CA -1.460 56.839 58.200 0.165 0.000 1.071 288 S CB 0.959 64.240 63.200 0.135 0.000 0.967 288 S HN 0.330 nan 8.310 nan 0.000 0.488 289 P HA 0.003 nan 4.420 nan 0.000 0.216 289 P C -0.359 177.052 177.300 0.184 0.000 1.150 289 P CA 1.267 64.494 63.100 0.211 0.000 0.837 289 P CB 0.070 31.876 31.700 0.176 0.000 0.786 290 D N -3.895 116.608 120.400 0.170 0.000 2.665 290 D HA 0.386 5.027 4.640 0.001 0.000 0.287 290 D C -0.128 176.271 176.300 0.165 0.000 1.266 290 D CA -0.923 53.192 54.000 0.191 0.000 0.830 290 D CB 0.078 41.017 40.800 0.232 0.000 1.356 290 D HN -0.047 nan 8.370 nan 0.000 0.437 291 G N -1.772 107.136 108.800 0.180 0.000 2.543 291 G HA2 0.466 4.426 3.960 0.001 0.000 0.290 291 G HA3 0.466 4.426 3.960 0.001 0.000 0.290 291 G C 0.797 175.586 174.900 -0.186 0.000 1.310 291 G CA -0.492 44.623 45.100 0.025 0.000 1.025 291 G HN 0.613 nan 8.290 nan 0.000 0.502 292 G N -1.582 106.636 108.800 -0.971 0.000 2.920 292 G HA2 0.007 3.968 3.960 0.001 0.000 0.208 292 G HA3 0.007 3.968 3.960 0.001 0.000 0.208 292 G C 1.133 175.538 174.900 -0.826 0.000 1.159 292 G CA -0.085 44.295 45.100 -1.201 0.000 0.784 292 G HN 0.619 nan 8.290 nan 0.000 0.535 293 W N 1.193 122.337 121.300 -0.260 0.000 2.325 293 W HA -0.029 4.631 4.660 0.001 0.000 0.299 293 W C 2.280 178.733 176.519 -0.109 0.000 1.215 293 W CA 1.048 58.400 57.345 0.012 0.000 1.244 293 W CB 0.054 29.542 29.460 0.047 0.000 1.140 293 W HN 0.122 nan 8.180 nan 0.000 0.523 294 K N -0.911 119.374 120.400 -0.191 0.000 2.444 294 K HA 0.015 4.336 4.320 0.001 0.000 0.193 294 K C -0.147 176.101 176.600 -0.587 0.000 1.024 294 K CA 0.403 56.419 56.287 -0.452 0.000 1.077 294 K CB -0.119 31.964 32.500 -0.695 0.000 0.833 294 K HN 0.294 nan 8.250 nan 0.000 0.517 295 Y N -0.204 120.136 120.300 0.067 0.000 2.720 295 Y HA 0.208 4.758 4.550 0.001 0.000 0.268 295 Y C 1.121 177.114 175.900 0.155 0.000 1.142 295 Y CA -0.418 57.725 58.100 0.070 0.000 1.193 295 Y CB 0.139 38.602 38.460 0.005 0.000 1.176 295 Y HN -0.095 nan 8.280 nan 0.000 0.542 296 L N -0.739 120.624 121.223 0.235 0.000 2.362 296 L HA -0.081 4.259 4.340 0.001 0.000 0.219 296 L C 1.059 178.033 176.870 0.173 0.000 1.134 296 L CA 1.028 56.005 54.840 0.230 0.000 0.807 296 L CB 0.017 42.175 42.059 0.166 0.000 0.927 296 L HN 0.106 nan 8.230 nan 0.000 0.447 297 S N -0.515 115.268 115.700 0.139 0.000 2.481 297 S HA 0.154 4.625 4.470 0.001 0.000 0.243 297 S C 0.323 174.981 174.600 0.097 0.000 1.152 297 S CA -0.283 57.978 58.200 0.101 0.000 1.168 297 S CB -0.062 63.184 63.200 0.077 0.000 0.835 297 S HN 0.477 nan 8.310 nan 0.000 0.474 298 T N -2.244 112.372 114.554 0.103 0.000 2.901 298 T HA 0.500 4.851 4.350 0.001 0.000 0.293 298 T C -2.717 171.989 174.700 0.009 0.000 1.084 298 T CA -2.008 60.127 62.100 0.057 0.000 1.008 298 T CB 1.480 70.377 68.868 0.049 0.000 1.170 298 T HN -0.288 nan 8.240 nan 0.000 0.509 299 P HA -0.052 nan 4.420 nan 0.000 0.218 299 P C 1.609 178.861 177.300 -0.080 0.000 1.146 299 P CA 0.309 63.423 63.100 0.025 0.000 0.813 299 P CB -0.008 31.770 31.700 0.128 0.000 0.778 300 L N -1.573 119.430 121.223 -0.368 0.000 2.012 300 L HA -0.154 4.187 4.340 0.001 0.000 0.210 300 L C 1.574 178.074 176.870 -0.618 0.000 1.073 300 L CA 2.035 56.414 54.840 -0.767 0.000 0.748 300 L CB -1.110 40.200 42.059 -1.248 0.000 0.891 300 L HN 0.044 nan 8.230 nan 0.000 0.431 301 Y N -1.387 118.876 120.300 -0.061 0.000 2.527 301 Y HA 0.552 5.102 4.550 0.001 0.000 0.247 301 Y C 1.108 177.024 175.900 0.028 0.000 1.138 301 Y CA -0.334 57.776 58.100 0.016 0.000 1.228 301 Y CB -0.132 38.381 38.460 0.089 0.000 1.252 301 Y HN 0.170 nan 8.280 nan 0.000 0.531 302 A N 0.000 122.896 122.820 0.126 0.000 2.254 302 A HA 0.000 4.321 4.320 0.001 0.000 0.244 302 A CA 0.000 52.094 52.037 0.095 0.000 0.836 302 A CB 0.000 19.041 19.000 0.069 0.000 0.831 302 A HN 0.000 nan 8.150 nan 0.000 0.486