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 1k3r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNRVDLSLFI PDSLTAETGD LKIKTYKVVL IARAASIFGV KRIVIYHDDA DATA SEQUENCE DGEARFIRDI LTYMDTPQYL RRKVFPIMRE LKHVGILPPL RTPHHPTGKP DATA SEQUENCE VTGEYRQGLT VKRVKKGTLV DIGADKLALC REKLTVNRIM SFRVVRLGKE DATA SEQUENCE ILIEPDEPED RYWGYEVLDT RRNLAESLKT VGADVVVATS RNASPITSIL DATA SEQUENCE DEVKTRMRGA REAAILFGGP YKGLPEIDAD IWVNTLPGQC TETVRTEEAV DATA SEQUENCE LATLSVFNML TQID 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 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.671 32.600 0.119 0.000 1.302 2 N N 0.251 118.989 118.700 0.062 0.000 3.116 2 N HA 0.676 5.416 4.740 0.000 0.000 0.244 2 N C -0.979 174.560 175.510 0.049 0.000 1.485 2 N CA 0.182 53.266 53.050 0.056 0.000 0.884 2 N CB 1.431 39.946 38.487 0.047 0.000 1.415 2 N HN 0.760 nan 8.380 nan 0.000 0.524 3 R N -1.199 119.327 120.500 0.043 0.000 3.847 3 R HA -0.114 4.227 4.340 0.000 0.000 0.304 3 R C -1.188 175.133 176.300 0.036 0.000 1.203 3 R CA 1.067 57.188 56.100 0.034 0.000 0.835 3 R CB -2.179 28.137 30.300 0.027 0.000 1.253 3 R HN 0.209 nan 8.270 nan 0.000 0.516 4 V N 0.748 120.689 119.914 0.044 0.000 2.516 4 V HA 0.193 4.313 4.120 0.000 0.000 0.271 4 V C -0.484 175.638 176.094 0.046 0.000 0.992 4 V CA -1.049 61.276 62.300 0.043 0.000 0.857 4 V CB 1.711 33.564 31.823 0.051 0.000 1.047 4 V HN 0.023 nan 8.190 nan 0.000 0.455 5 D N 4.013 124.438 120.400 0.042 0.000 2.390 5 D HA 0.414 5.054 4.640 0.000 0.000 0.249 5 D C -0.194 176.129 176.300 0.038 0.000 1.144 5 D CA 0.448 54.478 54.000 0.049 0.000 0.880 5 D CB 1.376 42.202 40.800 0.044 0.000 1.182 5 D HN 0.342 nan 8.370 nan 0.000 0.451 6 L N 1.966 123.217 121.223 0.047 0.000 2.313 6 L HA 0.368 4.708 4.340 0.000 0.000 0.283 6 L C 0.195 177.083 176.870 0.031 0.000 1.013 6 L CA -0.698 54.156 54.840 0.023 0.000 0.816 6 L CB 1.474 43.540 42.059 0.011 0.000 1.236 6 L HN 0.341 nan 8.230 nan 0.000 0.419 7 S N 4.006 119.720 115.700 0.023 0.000 2.482 7 S HA 0.873 5.343 4.470 0.000 0.000 0.303 7 S C -0.735 173.885 174.600 0.034 0.000 1.091 7 S CA -0.842 57.358 58.200 -0.001 0.000 1.057 7 S CB 1.680 64.868 63.200 -0.019 0.000 1.031 7 S HN 0.456 nan 8.310 nan 0.000 0.485 8 L N -0.113 121.107 121.223 -0.005 0.000 2.341 8 L HA 0.823 5.163 4.340 0.000 0.000 0.267 8 L C -1.334 175.572 176.870 0.060 0.000 1.009 8 L CA -1.064 53.885 54.840 0.181 0.000 0.819 8 L CB 0.753 43.007 42.059 0.325 0.000 1.323 8 L HN 0.554 nan 8.230 nan 0.000 0.425 9 F N 2.776 122.835 119.950 0.182 0.000 2.449 9 F HA 0.710 5.237 4.527 0.000 0.000 0.342 9 F C 0.058 176.125 175.800 0.444 0.000 1.127 9 F CA -0.745 57.393 58.000 0.230 0.000 0.975 9 F CB 1.765 40.787 39.000 0.036 0.000 1.146 9 F HN 0.430 nan 8.300 nan 0.000 0.444 10 I N 2.076 122.940 120.570 0.491 0.000 2.646 10 I HA 0.723 4.893 4.170 0.000 0.000 0.299 10 I C -2.906 173.161 176.117 -0.084 0.000 1.036 10 I CA -2.718 58.757 61.300 0.291 0.000 1.074 10 I CB 2.597 40.632 38.000 0.058 0.000 1.258 10 I HN 0.197 nan 8.210 nan 0.000 0.430 11 P HA 0.120 nan 4.420 nan 0.000 0.284 11 P C -0.329 176.744 177.300 -0.379 0.000 1.253 11 P CA -0.059 62.558 63.100 -0.806 0.000 0.800 11 P CB 1.110 32.514 31.700 -0.493 0.000 0.961 12 D N 0.620 120.804 120.400 -0.361 0.000 2.371 12 D HA -0.098 4.542 4.640 0.000 0.000 0.234 12 D C 0.886 177.120 176.300 -0.109 0.000 1.049 12 D CA 0.511 54.415 54.000 -0.159 0.000 0.907 12 D CB -0.583 40.155 40.800 -0.103 0.000 0.891 12 D HN 0.303 nan 8.370 nan 0.000 0.531 13 S N -0.281 115.338 115.700 -0.135 0.000 2.557 13 S HA 0.073 4.544 4.470 0.000 0.000 0.223 13 S C 1.789 176.374 174.600 -0.025 0.000 0.969 13 S CA -0.246 57.913 58.200 -0.068 0.000 0.927 13 S CB -0.529 62.631 63.200 -0.067 0.000 0.806 13 S HN 0.270 nan 8.310 nan 0.000 0.489 14 L N 1.344 122.545 121.223 -0.037 0.000 2.275 14 L HA 0.154 4.495 4.340 0.000 0.000 0.215 14 L C 1.856 178.735 176.870 0.014 0.000 1.119 14 L CA 1.917 56.747 54.840 -0.017 0.000 0.790 14 L CB -1.758 40.278 42.059 -0.038 0.000 0.919 14 L HN 0.442 nan 8.230 nan 0.000 0.443 15 T N -4.600 109.970 114.554 0.027 0.000 3.069 15 T HA 0.490 4.840 4.350 0.000 0.000 0.252 15 T C 1.731 176.435 174.700 0.006 0.000 1.053 15 T CA 0.187 62.305 62.100 0.030 0.000 0.964 15 T CB -0.037 68.865 68.868 0.056 0.000 1.005 15 T HN 0.346 nan 8.240 nan 0.000 0.532 16 A N 2.779 125.609 122.820 0.016 0.000 1.940 16 A HA -0.122 4.198 4.320 0.000 0.000 0.219 16 A C 2.077 179.668 177.584 0.012 0.000 1.176 16 A CA 1.753 53.796 52.037 0.009 0.000 0.631 16 A CB -0.493 18.519 19.000 0.020 0.000 0.814 16 A HN 0.695 nan 8.150 nan 0.000 0.446 17 E N 0.324 120.552 120.200 0.047 0.000 2.476 17 E HA 0.088 4.439 4.350 0.000 0.000 0.191 17 E C 0.439 177.048 176.600 0.016 0.000 1.064 17 E CA 0.597 57.020 56.400 0.038 0.000 0.866 17 E CB -1.213 28.549 29.700 0.103 0.000 0.952 17 E HN 0.455 nan 8.360 nan 0.000 0.492 18 T N -2.835 111.718 114.554 -0.001 0.000 2.786 18 T HA 0.616 4.966 4.350 0.000 0.000 0.283 18 T C 0.996 175.669 174.700 -0.046 0.000 0.992 18 T CA -0.426 61.664 62.100 -0.017 0.000 0.954 18 T CB 1.690 70.552 68.868 -0.010 0.000 0.934 18 T HN 0.015 nan 8.240 nan 0.000 0.440 19 G N 1.833 110.605 108.800 -0.045 0.000 2.396 19 G HA2 -0.000 3.960 3.960 0.000 0.000 0.214 19 G HA3 -0.000 3.960 3.960 0.000 0.000 0.214 19 G C 0.520 175.377 174.900 -0.072 0.000 1.166 19 G CA -0.101 44.965 45.100 -0.057 0.000 0.793 19 G HN 0.842 nan 8.290 nan 0.000 0.533 20 D N 0.712 121.072 120.400 -0.068 0.000 2.472 20 D HA -0.013 4.627 4.640 0.000 0.000 0.248 20 D C 1.431 177.661 176.300 -0.117 0.000 1.174 20 D CA -0.293 53.653 54.000 -0.089 0.000 0.883 20 D CB 1.270 42.018 40.800 -0.087 0.000 1.149 20 D HN 0.004 nan 8.370 nan 0.000 0.488 21 L N 6.096 127.235 121.223 -0.141 0.000 2.109 21 L HA -0.084 4.256 4.340 0.000 0.000 0.207 21 L C 2.329 179.090 176.870 -0.181 0.000 1.086 21 L CA 1.637 56.390 54.840 -0.144 0.000 0.760 21 L CB -0.503 41.535 42.059 -0.035 0.000 0.910 21 L HN 0.452 nan 8.230 nan 0.000 0.437 22 K N -0.469 119.659 120.400 -0.452 0.000 2.026 22 K HA -0.181 4.140 4.320 0.000 0.000 0.208 22 K C 1.983 178.517 176.600 -0.110 0.000 1.048 22 K CA 1.807 57.808 56.287 -0.476 0.000 0.929 22 K CB -0.109 32.020 32.500 -0.618 0.000 0.713 22 K HN 0.302 nan 8.250 nan 0.000 0.439 23 I N 1.951 122.465 120.570 -0.094 0.000 2.252 23 I HA -0.232 3.938 4.170 0.000 0.000 0.245 23 I C 2.408 178.575 176.117 0.084 0.000 1.102 23 I CA 1.381 62.684 61.300 0.005 0.000 1.385 23 I CB -1.073 36.912 38.000 -0.026 0.000 1.064 23 I HN 0.326 nan 8.210 nan 0.000 0.414 24 K N 0.754 121.172 120.400 0.031 0.000 2.057 24 K HA -0.221 4.099 4.320 0.000 0.000 0.207 24 K C 2.201 178.951 176.600 0.251 0.000 1.049 24 K CA 2.201 58.530 56.287 0.070 0.000 0.931 24 K CB -0.057 32.388 32.500 -0.092 0.000 0.714 24 K HN 0.438 nan 8.250 nan 0.000 0.440 25 T N -1.741 112.993 114.554 0.300 0.000 2.857 25 T HA -0.181 4.169 4.350 0.000 0.000 0.266 25 T C 1.897 176.707 174.700 0.182 0.000 1.048 25 T CA 0.873 63.188 62.100 0.359 0.000 1.139 25 T CB -0.490 68.576 68.868 0.330 0.000 0.874 25 T HN 0.381 nan 8.240 nan 0.000 0.455 26 Y N 1.712 122.045 120.300 0.054 0.000 2.224 26 Y HA 0.069 4.619 4.550 0.000 0.000 0.289 26 Y C 2.552 178.465 175.900 0.021 0.000 1.146 26 Y CA 1.666 59.779 58.100 0.021 0.000 1.182 26 Y CB -0.213 38.246 38.460 -0.000 0.000 0.983 26 Y HN 0.170 nan 8.280 nan 0.000 0.524 27 K N -0.652 119.821 120.400 0.123 0.000 2.057 27 K HA -0.143 4.178 4.320 0.000 0.000 0.207 27 K C 1.851 178.428 176.600 -0.039 0.000 1.049 27 K CA 1.609 57.920 56.287 0.041 0.000 0.931 27 K CB -0.244 32.302 32.500 0.077 0.000 0.714 27 K HN 0.235 nan 8.250 nan 0.000 0.440 28 V N 0.562 120.478 119.914 0.003 0.000 2.515 28 V HA -0.188 3.932 4.120 0.000 0.000 0.250 28 V C 2.144 178.177 176.094 -0.102 0.000 1.058 28 V CA 1.342 63.619 62.300 -0.038 0.000 1.064 28 V CB -0.040 31.769 31.823 -0.024 0.000 0.675 28 V HN 0.211 nan 8.190 nan 0.000 0.461 29 V N -0.099 119.729 119.914 -0.143 0.000 2.490 29 V HA -0.216 3.904 4.120 0.000 0.000 0.250 29 V C 2.172 178.124 176.094 -0.236 0.000 1.061 29 V CA 1.915 64.101 62.300 -0.190 0.000 1.064 29 V CB -0.173 31.478 31.823 -0.286 0.000 0.670 29 V HN 0.500 nan 8.190 nan 0.000 0.461 30 L N -0.873 120.174 121.223 -0.293 0.000 2.093 30 L HA -0.152 4.189 4.340 0.000 0.000 0.208 30 L C 2.339 179.119 176.870 -0.151 0.000 1.085 30 L CA 1.622 56.323 54.840 -0.232 0.000 0.755 30 L CB -0.473 41.473 42.059 -0.189 0.000 0.904 30 L HN 0.290 nan 8.230 nan 0.000 0.435 31 I N 0.015 120.495 120.570 -0.150 0.000 2.315 31 I HA -0.243 3.928 4.170 0.000 0.000 0.248 31 I C 2.804 178.823 176.117 -0.164 0.000 1.117 31 I CA 0.989 62.190 61.300 -0.165 0.000 1.404 31 I CB -0.354 37.541 38.000 -0.176 0.000 1.071 31 I HN 0.194 nan 8.210 nan 0.000 0.419 32 A N 0.875 123.621 122.820 -0.123 0.000 1.902 32 A HA -0.188 4.132 4.320 0.000 0.000 0.217 32 A C 2.400 179.987 177.584 0.005 0.000 1.181 32 A CA 1.319 53.328 52.037 -0.046 0.000 0.623 32 A CB -0.415 18.626 19.000 0.067 0.000 0.818 32 A HN 0.266 nan 8.150 nan 0.000 0.443 33 R N -0.574 119.903 120.500 -0.037 0.000 2.066 33 R HA -0.042 4.298 4.340 0.000 0.000 0.232 33 R C 2.521 178.808 176.300 -0.023 0.000 1.131 33 R CA 1.350 57.433 56.100 -0.029 0.000 0.955 33 R CB -0.991 29.274 30.300 -0.059 0.000 0.851 33 R HN 0.511 nan 8.270 nan 0.000 0.432 34 A N 1.519 124.327 122.820 -0.021 0.000 1.908 34 A HA -0.125 4.196 4.320 0.000 0.000 0.218 34 A C 2.431 180.075 177.584 0.100 0.000 1.181 34 A CA 1.921 53.998 52.037 0.067 0.000 0.627 34 A CB -0.599 18.409 19.000 0.013 0.000 0.818 34 A HN 0.379 nan 8.150 nan 0.000 0.445 35 A N -0.445 122.361 122.820 -0.024 0.000 1.865 35 A HA -0.103 4.217 4.320 0.000 0.000 0.217 35 A C 2.473 180.064 177.584 0.012 0.000 1.191 35 A CA 2.240 54.252 52.037 -0.042 0.000 0.623 35 A CB -0.987 17.849 19.000 -0.274 0.000 0.826 35 A HN 0.485 nan 8.150 nan 0.000 0.444 36 S N -0.148 115.579 115.700 0.046 0.000 2.368 36 S HA -0.096 4.375 4.470 0.000 0.000 0.224 36 S C 1.814 176.226 174.600 -0.312 0.000 1.029 36 S CA 1.356 59.527 58.200 -0.048 0.000 0.988 36 S CB -0.533 62.749 63.200 0.137 0.000 0.838 36 S HN 0.509 nan 8.310 nan 0.000 0.462 37 I N 0.329 120.763 120.570 -0.227 0.000 2.194 37 I HA -0.216 3.954 4.170 0.000 0.000 0.246 37 I C 1.182 176.934 176.117 -0.608 0.000 1.093 37 I CA 1.545 62.590 61.300 -0.426 0.000 1.355 37 I CB -0.276 37.426 38.000 -0.496 0.000 1.046 37 I HN 0.235 nan 8.210 nan 0.000 0.413 38 F N 0.511 120.353 119.950 -0.181 0.000 2.660 38 F HA 0.293 4.820 4.527 0.000 0.000 0.302 38 F C 1.569 177.239 175.800 -0.217 0.000 1.103 38 F CA 0.298 58.207 58.000 -0.152 0.000 1.340 38 F CB -0.051 38.906 39.000 -0.071 0.000 1.048 38 F HN 0.131 nan 8.300 nan 0.000 0.551 39 G N 1.085 109.649 108.800 -0.393 0.000 2.249 39 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 39 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 39 G C 0.134 175.031 174.900 -0.004 0.000 1.036 39 G CA 0.023 44.779 45.100 -0.572 0.000 0.824 39 G HN 0.159 nan 8.290 nan 0.000 0.504 40 V N -0.381 119.575 119.914 0.070 0.000 2.673 40 V HA 0.168 4.288 4.120 0.000 0.000 0.303 40 V C 1.758 178.038 176.094 0.310 0.000 1.046 40 V CA 0.941 63.337 62.300 0.159 0.000 1.126 40 V CB 1.402 33.265 31.823 0.066 0.000 0.934 40 V HN 0.373 nan 8.190 nan 0.000 0.487 41 K N 3.225 123.747 120.400 0.204 0.000 2.137 41 K HA 0.088 4.409 4.320 0.000 0.000 0.202 41 K C 0.734 177.423 176.600 0.150 0.000 1.052 41 K CA 1.035 57.429 56.287 0.177 0.000 0.961 41 K CB 0.094 32.656 32.500 0.104 0.000 0.741 41 K HN 0.826 nan 8.250 nan 0.000 0.452 42 R N -1.002 119.550 120.500 0.087 0.000 2.692 42 R HA 0.442 4.782 4.340 0.000 0.000 0.269 42 R C -1.278 174.977 176.300 -0.076 0.000 1.030 42 R CA -0.691 55.435 56.100 0.042 0.000 0.882 42 R CB 0.724 31.026 30.300 0.004 0.000 1.250 42 R HN -0.135 nan 8.270 nan 0.000 0.465 43 I N 2.069 122.577 120.570 -0.104 0.000 2.411 43 I HA 0.291 4.461 4.170 0.000 0.000 0.284 43 I C -0.598 175.414 176.117 -0.176 0.000 1.012 43 I CA -1.240 59.951 61.300 -0.180 0.000 1.119 43 I CB 2.220 40.063 38.000 -0.262 0.000 1.261 43 I HN 0.303 nan 8.210 nan 0.000 0.448 44 V N 7.283 127.013 119.914 -0.308 0.000 2.383 44 V HA 0.386 4.506 4.120 0.000 0.000 0.275 44 V C 0.228 176.272 176.094 -0.083 0.000 1.036 44 V CA -0.401 61.708 62.300 -0.319 0.000 0.889 44 V CB 1.307 32.600 31.823 -0.884 0.000 0.985 44 V HN 0.481 nan 8.190 nan 0.000 0.459 45 I N 6.735 127.309 120.570 0.007 0.000 2.297 45 I HA 0.380 4.550 4.170 0.000 0.000 0.291 45 I C -0.174 176.033 176.117 0.150 0.000 1.033 45 I CA -0.506 60.827 61.300 0.055 0.000 1.253 45 I CB 0.397 38.407 38.000 0.016 0.000 1.396 45 I HN 0.721 nan 8.210 nan 0.000 0.476 46 Y N 4.636 125.001 120.300 0.108 0.000 2.488 46 Y HA 0.515 5.065 4.550 0.000 0.000 0.325 46 Y C 0.112 176.097 175.900 0.141 0.000 1.204 46 Y CA -1.081 57.109 58.100 0.150 0.000 1.229 46 Y CB 0.626 39.206 38.460 0.200 0.000 1.274 46 Y HN 0.452 nan 8.280 nan 0.000 0.493 47 H N 2.286 121.471 119.070 0.193 0.000 2.525 47 H HA 0.198 4.754 4.556 0.000 0.000 0.339 47 H C -0.880 174.533 175.328 0.143 0.000 1.109 47 H CA 0.588 56.690 56.048 0.091 0.000 1.352 47 H CB 1.676 31.500 29.762 0.104 0.000 1.461 47 H HN 1.087 nan 8.280 nan 0.000 0.533 48 D N 2.769 122.800 120.400 -0.615 0.000 2.573 48 D HA -0.044 4.596 4.640 0.000 0.000 0.118 48 D C -0.327 175.811 176.300 -0.270 0.000 1.480 48 D CA -0.150 53.713 54.000 -0.228 0.000 1.470 48 D CB 0.059 40.848 40.800 -0.018 0.000 2.083 48 D HN 0.492 nan 8.370 nan 0.000 0.220 49 D N 0.864 121.128 120.400 -0.227 0.000 2.356 49 D HA 0.524 5.164 4.640 0.000 0.000 0.258 49 D C 1.381 177.623 176.300 -0.096 0.000 1.279 49 D CA 0.668 54.606 54.000 -0.104 0.000 1.016 49 D CB 0.609 41.379 40.800 -0.050 0.000 1.107 49 D HN 0.362 nan 8.370 nan 0.000 0.544 50 A N 0.053 122.865 122.820 -0.013 0.000 1.885 50 A HA -0.178 4.143 4.320 0.000 0.000 0.215 50 A C 0.967 178.579 177.584 0.045 0.000 1.255 50 A CA 1.623 53.679 52.037 0.031 0.000 0.692 50 A CB -0.687 18.326 19.000 0.022 0.000 0.842 50 A HN 0.574 nan 8.150 nan 0.000 0.465 51 D N -1.951 118.460 120.400 0.019 0.000 2.475 51 D HA 0.534 5.174 4.640 0.000 0.000 0.286 51 D C 0.421 176.720 176.300 -0.001 0.000 1.205 51 D CA 0.912 54.929 54.000 0.029 0.000 1.092 51 D CB 0.616 41.427 40.800 0.018 0.000 1.147 51 D HN 0.733 nan 8.370 nan 0.000 0.575 52 G N -0.870 107.936 108.800 0.010 0.000 2.313 52 G HA2 0.312 4.272 3.960 0.000 0.000 0.296 52 G HA3 0.312 4.272 3.960 0.000 0.000 0.296 52 G C -1.626 173.291 174.900 0.029 0.000 1.356 52 G CA -0.630 44.469 45.100 -0.002 0.000 0.833 52 G HN 0.331 nan 8.290 nan 0.000 0.552 53 E N -0.075 120.151 120.200 0.043 0.000 4.139 53 E HA 0.411 4.762 4.350 0.000 0.000 0.227 53 E C 1.075 177.751 176.600 0.127 0.000 1.187 53 E CA -0.012 56.446 56.400 0.097 0.000 1.324 53 E CB 1.096 30.853 29.700 0.095 0.000 1.207 53 E HN 0.653 nan 8.360 nan 0.000 0.422 54 A N 1.203 124.076 122.820 0.089 0.000 1.972 54 A HA -0.188 4.132 4.320 0.000 0.000 0.219 54 A C 2.122 179.760 177.584 0.090 0.000 1.169 54 A CA 1.250 53.332 52.037 0.075 0.000 0.635 54 A CB -0.176 18.869 19.000 0.074 0.000 0.810 54 A HN 0.240 nan 8.150 nan 0.000 0.446 55 R N -1.511 119.055 120.500 0.111 0.000 2.066 55 R HA -0.125 4.215 4.340 0.000 0.000 0.232 55 R C 1.986 178.366 176.300 0.132 0.000 1.131 55 R CA 1.780 57.946 56.100 0.110 0.000 0.955 55 R CB -0.545 29.822 30.300 0.111 0.000 0.851 55 R HN 0.483 nan 8.270 nan 0.000 0.432 56 F N 1.508 121.485 119.950 0.045 0.000 2.134 56 F HA -0.127 4.400 4.527 0.000 0.000 0.299 56 F C 2.002 177.829 175.800 0.046 0.000 1.097 56 F CA 1.422 59.450 58.000 0.046 0.000 1.264 56 F CB -0.151 38.867 39.000 0.030 0.000 1.001 56 F HN -0.028 nan 8.300 nan 0.000 0.479 57 I N -0.022 120.591 120.570 0.071 0.000 2.315 57 I HA -0.263 3.907 4.170 0.000 0.000 0.248 57 I C 2.634 178.720 176.117 -0.052 0.000 1.117 57 I CA 1.429 62.722 61.300 -0.013 0.000 1.404 57 I CB -0.506 37.526 38.000 0.054 0.000 1.071 57 I HN 0.086 nan 8.210 nan 0.000 0.419 58 R N 0.945 121.445 120.500 -0.000 0.000 2.092 58 R HA -0.172 4.168 4.340 0.000 0.000 0.231 58 R C 1.768 178.100 176.300 0.054 0.000 1.119 58 R CA 1.777 57.896 56.100 0.032 0.000 0.970 58 R CB -0.084 30.245 30.300 0.048 0.000 0.864 58 R HN 0.239 nan 8.270 nan 0.000 0.440 59 D N 0.599 121.009 120.400 0.017 0.000 2.084 59 D HA -0.136 4.505 4.640 0.000 0.000 0.196 59 D C 1.907 178.229 176.300 0.036 0.000 0.985 59 D CA 1.127 55.194 54.000 0.112 0.000 0.826 59 D CB -0.111 40.733 40.800 0.073 0.000 0.978 59 D HN 0.161 nan 8.370 nan 0.000 0.456 60 I N 0.767 121.194 120.570 -0.237 0.000 2.163 60 I HA -0.214 3.956 4.170 0.000 0.000 0.243 60 I C 2.527 178.632 176.117 -0.021 0.000 1.085 60 I CA 0.913 62.076 61.300 -0.229 0.000 1.347 60 I CB -1.127 36.632 38.000 -0.402 0.000 1.044 60 I HN 0.088 nan 8.210 nan 0.000 0.408 61 L N -0.011 121.223 121.223 0.019 0.000 2.042 61 L HA -0.219 4.122 4.340 0.000 0.000 0.210 61 L C 2.567 179.591 176.870 0.256 0.000 1.076 61 L CA 1.573 56.505 54.840 0.153 0.000 0.749 61 L CB -0.995 41.137 42.059 0.121 0.000 0.893 61 L HN 0.244 nan 8.230 nan 0.000 0.432 62 T N -1.456 113.229 114.554 0.218 0.000 2.770 62 T HA -0.231 4.119 4.350 0.000 0.000 0.263 62 T C 1.705 176.521 174.700 0.193 0.000 1.039 62 T CA 1.212 63.452 62.100 0.233 0.000 1.142 62 T CB -0.397 68.659 68.868 0.313 0.000 0.868 62 T HN 0.298 nan 8.240 nan 0.000 0.435 63 Y N 1.827 122.109 120.300 -0.030 0.000 2.139 63 Y HA -0.261 4.289 4.550 0.000 0.000 0.282 63 Y C 2.224 177.966 175.900 -0.263 0.000 1.179 63 Y CA 1.631 59.399 58.100 -0.553 0.000 1.161 63 Y CB -0.412 37.579 38.460 -0.781 0.000 0.970 63 Y HN 0.169 nan 8.280 nan 0.000 0.511 64 M N -0.814 118.802 119.600 0.027 0.000 2.254 64 M HA -0.117 4.363 4.480 0.000 0.000 0.265 64 M C 1.675 177.998 176.300 0.040 0.000 1.066 64 M CA 1.902 57.229 55.300 0.045 0.000 1.123 64 M CB -0.299 32.387 32.600 0.144 0.000 1.388 64 M HN 0.264 nan 8.290 nan 0.000 0.425 65 D N 0.189 120.566 120.400 -0.039 0.000 2.194 65 D HA -0.051 4.590 4.640 0.000 0.000 0.204 65 D C 0.062 176.380 176.300 0.030 0.000 0.964 65 D CA 0.779 54.683 54.000 -0.160 0.000 0.846 65 D CB 0.294 40.734 40.800 -0.601 0.000 0.962 65 D HN 0.087 nan 8.370 nan 0.000 0.490 66 T N 2.783 117.270 114.554 -0.110 0.000 2.853 66 T HA 0.173 4.523 4.350 0.000 0.000 0.298 66 T C -2.388 172.035 174.700 -0.462 0.000 0.978 66 T CA -1.011 60.970 62.100 -0.198 0.000 1.152 66 T CB 1.337 70.129 68.868 -0.126 0.000 0.914 66 T HN 0.059 nan 8.240 nan 0.000 0.539 67 P HA -0.010 nan 4.420 nan 0.000 0.267 67 P C 1.134 177.940 177.300 -0.823 0.000 1.201 67 P CA -0.266 62.257 63.100 -0.963 0.000 0.775 67 P CB 0.494 31.512 31.700 -1.136 0.000 0.854 68 Q N 2.078 121.445 119.800 -0.721 0.000 2.291 68 Q HA -0.183 4.157 4.340 0.000 0.000 0.205 68 Q C 0.996 176.843 176.000 -0.255 0.000 0.970 68 Q CA 1.832 57.372 55.803 -0.439 0.000 0.876 68 Q CB -1.088 27.477 28.738 -0.289 0.000 0.935 68 Q HN 0.680 nan 8.270 nan 0.000 0.455 69 Y N -0.824 119.378 120.300 -0.163 0.000 2.471 69 Y HA 0.458 5.008 4.550 0.000 0.000 0.321 69 Y C 1.029 176.889 175.900 -0.066 0.000 1.195 69 Y CA -0.480 57.565 58.100 -0.091 0.000 1.272 69 Y CB -0.365 38.056 38.460 -0.065 0.000 1.097 69 Y HN -0.025 nan 8.280 nan 0.000 0.507 70 L N -1.407 119.748 121.223 -0.113 0.000 2.753 70 L HA 0.193 4.533 4.340 0.000 0.000 0.238 70 L C 2.172 179.032 176.870 -0.016 0.000 1.028 70 L CA -0.215 54.602 54.840 -0.038 0.000 0.966 70 L CB -0.087 41.907 42.059 -0.108 0.000 1.681 70 L HN -0.076 nan 8.230 nan 0.000 0.511 71 R N 0.781 121.211 120.500 -0.116 0.000 2.190 71 R HA -0.270 4.070 4.340 0.000 0.000 0.255 71 R C 2.247 178.627 176.300 0.133 0.000 1.143 71 R CA 2.087 58.155 56.100 -0.052 0.000 0.965 71 R CB -0.606 29.385 30.300 -0.514 0.000 0.889 71 R HN 0.202 nan 8.270 nan 0.000 0.448 72 R N 1.755 122.292 120.500 0.063 0.000 2.139 72 R HA -0.163 4.177 4.340 0.000 0.000 0.243 72 R C 1.046 177.407 176.300 0.102 0.000 1.145 72 R CA 1.850 58.005 56.100 0.091 0.000 0.976 72 R CB 0.030 30.364 30.300 0.056 0.000 0.866 72 R HN 0.337 nan 8.270 nan 0.000 0.449 73 K N -0.880 119.574 120.400 0.091 0.000 2.354 73 K HA 0.128 4.448 4.320 0.000 0.000 0.194 73 K C 1.657 178.293 176.600 0.060 0.000 1.045 73 K CA 0.189 56.518 56.287 0.070 0.000 1.026 73 K CB 0.743 33.276 32.500 0.055 0.000 0.866 73 K HN -0.043 nan 8.250 nan 0.000 0.530 74 V N 0.652 120.621 119.914 0.093 0.000 3.471 74 V HA 0.111 4.231 4.120 0.000 0.000 0.258 74 V C -0.078 175.917 176.094 -0.165 0.000 1.192 74 V CA 0.619 62.908 62.300 -0.019 0.000 1.116 74 V CB -0.108 31.706 31.823 -0.014 0.000 0.792 74 V HN 0.052 nan 8.190 nan 0.000 0.459 75 F N 0.970 120.938 119.950 0.030 0.000 2.449 75 F HA 0.601 5.128 4.527 0.000 0.000 0.342 75 F C -2.259 173.574 175.800 0.054 0.000 1.127 75 F CA -2.809 55.228 58.000 0.062 0.000 0.975 75 F CB 1.030 40.113 39.000 0.138 0.000 1.146 75 F HN -0.043 nan 8.300 nan 0.000 0.444 76 P HA 0.199 nan 4.420 nan 0.000 0.274 76 P C -0.172 177.202 177.300 0.123 0.000 1.237 76 P CA -0.604 62.559 63.100 0.104 0.000 0.793 76 P CB 0.826 32.560 31.700 0.057 0.000 0.977 77 I N 1.428 122.048 120.570 0.083 0.000 2.671 77 I HA 0.052 4.222 4.170 0.000 0.000 0.285 77 I C -0.790 175.367 176.117 0.066 0.000 1.148 77 I CA 0.573 61.913 61.300 0.066 0.000 1.386 77 I CB -0.521 37.503 38.000 0.040 0.000 1.406 77 I HN 0.170 nan 8.210 nan 0.000 0.540 78 M N 7.399 127.044 119.600 0.075 0.000 2.085 78 M HA 0.384 4.864 4.480 0.000 0.000 0.309 78 M C 0.928 177.265 176.300 0.061 0.000 0.947 78 M CA -0.595 54.753 55.300 0.080 0.000 0.918 78 M CB 1.967 34.639 32.600 0.119 0.000 1.504 78 M HN 0.578 nan 8.290 nan 0.000 0.420 79 R N 1.125 121.654 120.500 0.049 0.000 2.133 79 R HA -0.247 4.094 4.340 0.000 0.000 0.247 79 R C 1.764 178.102 176.300 0.063 0.000 1.151 79 R CA 2.369 58.490 56.100 0.034 0.000 0.971 79 R CB -0.516 29.802 30.300 0.029 0.000 0.866 79 R HN 0.763 nan 8.270 nan 0.000 0.447 80 E N 1.363 121.632 120.200 0.116 0.000 2.118 80 E HA -0.212 4.139 4.350 0.000 0.000 0.195 80 E C 0.963 177.744 176.600 0.301 0.000 0.992 80 E CA 1.390 57.919 56.400 0.216 0.000 0.804 80 E CB -0.381 29.509 29.700 0.317 0.000 0.741 80 E HN 0.473 nan 8.360 nan 0.000 0.458 81 L N 0.060 121.379 121.223 0.159 0.000 3.036 81 L HA 0.341 4.681 4.340 0.000 0.000 0.237 81 L C 1.341 178.179 176.870 -0.055 0.000 1.319 81 L CA -0.506 54.362 54.840 0.047 0.000 1.112 81 L CB 0.323 42.322 42.059 -0.100 0.000 1.480 81 L HN -0.050 nan 8.230 nan 0.000 0.506 82 K N -1.519 118.849 120.400 -0.054 0.000 2.365 82 K HA -0.070 4.250 4.320 0.000 0.000 0.199 82 K C 0.384 176.796 176.600 -0.314 0.000 1.045 82 K CA 1.219 57.382 56.287 -0.206 0.000 0.962 82 K CB -0.402 31.921 32.500 -0.296 0.000 0.759 82 K HN 0.551 nan 8.250 nan 0.000 0.469 83 H N -0.015 119.041 119.070 -0.023 0.000 2.487 83 H HA 0.170 4.726 4.556 0.000 0.000 0.290 83 H C 1.025 176.314 175.328 -0.066 0.000 1.081 83 H CA -0.338 55.697 56.048 -0.022 0.000 1.116 83 H CB 0.950 30.724 29.762 0.020 0.000 1.560 83 H HN -0.061 nan 8.280 nan 0.000 0.548 84 V N 0.350 120.202 119.914 -0.104 0.000 2.720 84 V HA -0.169 3.951 4.120 0.000 0.000 0.256 84 V C 2.353 178.365 176.094 -0.136 0.000 1.082 84 V CA 2.065 64.190 62.300 -0.293 0.000 1.101 84 V CB -0.545 30.832 31.823 -0.744 0.000 0.693 84 V HN 0.762 nan 8.190 nan 0.000 0.479 85 G N 0.889 109.657 108.800 -0.053 0.000 2.450 85 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 85 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 85 G C 1.168 176.094 174.900 0.043 0.000 1.130 85 G CA 1.137 46.239 45.100 0.003 0.000 0.760 85 G HN 0.720 nan 8.290 nan 0.000 0.557 86 I N -1.002 119.613 120.570 0.074 0.000 3.861 86 I HA 0.404 4.574 4.170 0.000 0.000 0.329 86 I C 0.388 176.609 176.117 0.174 0.000 1.321 86 I CA -1.158 60.208 61.300 0.109 0.000 1.126 86 I CB -0.364 37.695 38.000 0.098 0.000 1.018 86 I HN -0.144 nan 8.210 nan 0.000 0.407 87 L N 4.254 125.545 121.223 0.113 0.000 2.416 87 L HA 0.317 4.657 4.340 0.000 0.000 0.272 87 L C -1.730 175.194 176.870 0.090 0.000 1.161 87 L CA -1.571 53.324 54.840 0.091 0.000 0.845 87 L CB 0.102 42.179 42.059 0.030 0.000 1.119 87 L HN 0.098 nan 8.230 nan 0.000 0.464 88 P HA 0.118 nan 4.420 nan 0.000 0.268 88 P C -2.462 174.860 177.300 0.038 0.000 1.205 88 P CA -1.091 62.045 63.100 0.061 0.000 0.771 88 P CB -0.108 31.603 31.700 0.019 0.000 0.858 89 P HA 0.070 nan 4.420 nan 0.000 0.269 89 P C -0.778 176.542 177.300 0.034 0.000 1.217 89 P CA 0.006 63.128 63.100 0.036 0.000 0.783 89 P CB 0.486 32.204 31.700 0.030 0.000 0.898 90 L N 2.535 123.792 121.223 0.057 0.000 2.485 90 L HA 0.344 4.684 4.340 0.000 0.000 0.260 90 L C -0.322 176.569 176.870 0.035 0.000 0.998 90 L CA -0.551 54.312 54.840 0.037 0.000 0.883 90 L CB 0.974 43.058 42.059 0.043 0.000 1.196 90 L HN 0.156 nan 8.230 nan 0.000 0.443 91 R N 2.148 122.646 120.500 -0.003 0.000 2.408 91 R HA 0.565 4.905 4.340 0.000 0.000 0.308 91 R C -0.184 176.092 176.300 -0.039 0.000 1.210 91 R CA -0.117 55.980 56.100 -0.005 0.000 1.115 91 R CB 0.379 30.683 30.300 0.008 0.000 1.127 91 R HN 0.652 nan 8.270 nan 0.000 0.523 92 T N -1.248 113.229 114.554 -0.129 0.000 2.924 92 T HA 0.397 4.748 4.350 0.000 0.000 0.291 92 T C -1.935 172.735 174.700 -0.049 0.000 1.045 92 T CA -2.435 59.609 62.100 -0.092 0.000 1.015 92 T CB 2.124 70.866 68.868 -0.210 0.000 1.103 92 T HN 0.042 nan 8.240 nan 0.000 0.496 93 P HA -0.210 nan 4.420 nan 0.000 0.217 93 P C 1.217 178.622 177.300 0.175 0.000 1.148 93 P CA 1.342 64.572 63.100 0.215 0.000 0.834 93 P CB -0.172 31.735 31.700 0.345 0.000 0.783 94 H N -3.343 115.506 119.070 -0.369 0.000 2.526 94 H HA 0.114 4.670 4.556 0.000 0.000 0.274 94 H C 0.078 175.277 175.328 -0.214 0.000 0.999 94 H CA 0.287 55.837 56.048 -0.830 0.000 1.157 94 H CB -1.208 27.423 29.762 -1.886 0.000 1.407 94 H HN 0.337 nan 8.280 nan 0.000 0.568 95 H N 1.531 120.317 119.070 -0.474 0.000 2.474 95 H HA 0.275 4.831 4.556 0.000 0.000 0.250 95 H C -2.329 172.932 175.328 -0.112 0.000 1.307 95 H CA -1.963 53.862 56.048 -0.372 0.000 1.058 95 H CB 0.715 30.216 29.762 -0.435 0.000 1.693 95 H HN 0.347 nan 8.280 nan 0.000 0.552 96 P HA -0.011 nan 4.420 nan 0.000 0.275 96 P C 1.014 178.400 177.300 0.144 0.000 1.227 96 P CA 0.077 63.266 63.100 0.148 0.000 0.781 96 P CB 1.342 33.164 31.700 0.203 0.000 0.906 97 T N -1.677 112.934 114.554 0.094 0.000 2.955 97 T HA 0.232 4.583 4.350 0.000 0.000 0.251 97 T C 0.948 175.680 174.700 0.053 0.000 1.002 97 T CA -0.049 62.096 62.100 0.075 0.000 0.970 97 T CB -0.393 68.500 68.868 0.041 0.000 1.091 97 T HN 0.397 nan 8.240 nan 0.000 0.495 98 G N 1.705 110.535 108.800 0.049 0.000 2.370 98 G HA2 0.446 4.406 3.960 0.000 0.000 0.272 98 G HA3 0.446 4.406 3.960 0.000 0.000 0.272 98 G C -0.339 174.569 174.900 0.013 0.000 1.208 98 G CA -0.663 44.454 45.100 0.029 0.000 0.856 98 G HN 0.519 nan 8.290 nan 0.000 0.500 99 K N 2.869 123.264 120.400 -0.010 0.000 2.599 99 K HA -0.066 4.254 4.320 0.000 0.000 0.275 99 K C -1.650 174.932 176.600 -0.031 0.000 0.983 99 K CA -0.298 55.968 56.287 -0.036 0.000 1.076 99 K CB 0.339 32.820 32.500 -0.032 0.000 0.822 99 K HN 0.280 nan 8.250 nan 0.000 0.485 100 P HA -0.079 nan 4.420 nan 0.000 0.261 100 P C -0.695 176.589 177.300 -0.027 0.000 1.183 100 P CA -0.019 63.055 63.100 -0.043 0.000 0.761 100 P CB 0.554 32.205 31.700 -0.081 0.000 0.785 101 V N 0.918 120.827 119.914 -0.008 0.000 3.113 101 V HA 0.573 4.693 4.120 0.000 0.000 0.316 101 V C -0.037 176.045 176.094 -0.019 0.000 1.125 101 V CA -0.809 61.485 62.300 -0.010 0.000 1.026 101 V CB 1.523 33.349 31.823 0.005 0.000 1.080 101 V HN 0.426 nan 8.190 nan 0.000 0.444 102 T N 2.232 116.771 114.554 -0.024 0.000 2.902 102 T HA 0.468 4.818 4.350 0.000 0.000 0.301 102 T C 1.289 175.961 174.700 -0.046 0.000 1.012 102 T CA 1.156 63.233 62.100 -0.038 0.000 1.151 102 T CB 0.339 69.189 68.868 -0.031 0.000 0.946 102 T HN 2.242 nan 8.240 nan 0.000 0.542 103 G N 2.195 110.943 108.800 -0.087 0.000 2.189 103 G HA2 -0.263 3.697 3.960 0.000 0.000 0.267 103 G HA3 -0.263 3.697 3.960 0.000 0.000 0.267 103 G C 0.083 174.884 174.900 -0.164 0.000 0.975 103 G CA 0.520 45.542 45.100 -0.130 0.000 0.644 103 G HN 0.870 nan 8.290 nan 0.000 0.537 104 E N -0.078 120.069 120.200 -0.089 0.000 2.319 104 E HA 0.507 4.858 4.350 0.000 0.000 0.268 104 E C -0.621 175.960 176.600 -0.032 0.000 1.050 104 E CA -0.822 55.589 56.400 0.019 0.000 0.878 104 E CB 0.515 30.264 29.700 0.080 0.000 1.066 104 E HN 0.249 nan 8.360 nan 0.000 0.406 105 Y N 2.029 122.385 120.300 0.093 0.000 2.334 105 Y HA 0.422 4.972 4.550 0.000 0.000 0.328 105 Y C 0.325 176.460 175.900 0.391 0.000 1.130 105 Y CA -0.366 57.797 58.100 0.105 0.000 1.163 105 Y CB 1.360 39.681 38.460 -0.231 0.000 1.207 105 Y HN 0.358 nan 8.280 nan 0.000 0.471 106 R N 1.644 122.495 120.500 0.586 0.000 2.626 106 R HA 0.298 4.638 4.340 0.000 0.000 0.274 106 R C -1.265 175.455 176.300 0.700 0.000 1.031 106 R CA -1.062 55.419 56.100 0.636 0.000 0.898 106 R CB 2.248 32.786 30.300 0.396 0.000 1.222 106 R HN 0.664 nan 8.270 nan 0.000 0.455 107 Q N 0.490 120.672 119.800 0.637 0.000 2.293 107 Q HA 0.444 4.784 4.340 0.000 0.000 0.251 107 Q C -0.037 176.278 176.000 0.525 0.000 0.930 107 Q CA -0.311 55.785 55.803 0.489 0.000 0.893 107 Q CB 1.802 30.670 28.738 0.216 0.000 1.215 107 Q HN 0.749 nan 8.270 nan 0.000 0.425 108 G N 1.376 110.538 108.800 0.603 0.000 2.571 108 G HA2 0.484 4.444 3.960 0.000 0.000 0.304 108 G HA3 0.484 4.444 3.960 0.000 0.000 0.304 108 G C -1.780 173.387 174.900 0.444 0.000 1.314 108 G CA -0.594 44.867 45.100 0.601 0.000 0.975 108 G HN 0.433 nan 8.290 nan 0.000 0.485 109 L N 1.345 122.733 121.223 0.275 0.000 2.276 109 L HA 0.619 4.959 4.340 0.000 0.000 0.286 109 L C 0.472 177.435 176.870 0.155 0.000 1.061 109 L CA -0.233 54.714 54.840 0.179 0.000 0.807 109 L CB 1.109 43.238 42.059 0.118 0.000 1.177 109 L HN 0.381 nan 8.230 nan 0.000 0.429 110 T N 4.844 119.489 114.554 0.152 0.000 2.851 110 T HA 0.292 4.642 4.350 0.000 0.000 0.298 110 T C 1.180 175.917 174.700 0.063 0.000 0.977 110 T CA -0.310 61.860 62.100 0.116 0.000 1.126 110 T CB 1.163 70.106 68.868 0.126 0.000 0.916 110 T HN 0.536 nan 8.240 nan 0.000 0.529 111 V N 3.180 123.117 119.914 0.039 0.000 2.743 111 V HA 0.237 4.357 4.120 0.000 0.000 0.237 111 V C 0.537 176.641 176.094 0.016 0.000 1.113 111 V CA 0.709 63.023 62.300 0.023 0.000 1.141 111 V CB -0.054 31.777 31.823 0.012 0.000 0.873 111 V HN 0.869 nan 8.190 nan 0.000 0.486 112 K N 0.249 120.656 120.400 0.012 0.000 2.542 112 K HA 0.573 4.893 4.320 0.000 0.000 0.259 112 K C -1.230 175.375 176.600 0.008 0.000 0.932 112 K CA -0.836 55.456 56.287 0.008 0.000 0.820 112 K CB 2.072 34.574 32.500 0.003 0.000 1.345 112 K HN -0.064 nan 8.250 nan 0.000 0.432 113 R N 1.683 122.189 120.500 0.010 0.000 2.242 113 R HA 0.237 4.577 4.340 0.000 0.000 0.334 113 R C -0.294 176.008 176.300 0.004 0.000 1.071 113 R CA -0.525 55.581 56.100 0.010 0.000 0.922 113 R CB 1.133 31.440 30.300 0.012 0.000 1.023 113 R HN 0.360 nan 8.270 nan 0.000 0.458 114 V N 3.548 123.462 119.914 -0.000 0.000 2.966 114 V HA 0.062 4.182 4.120 0.000 0.000 0.317 114 V C 1.220 177.312 176.094 -0.003 0.000 1.070 114 V CA -0.586 61.711 62.300 -0.004 0.000 1.008 114 V CB 1.681 33.498 31.823 -0.011 0.000 1.070 114 V HN 0.809 nan 8.190 nan 0.000 0.457 115 K N 2.524 122.921 120.400 -0.005 0.000 2.077 115 K HA -0.297 4.023 4.320 0.000 0.000 0.213 115 K C 1.798 178.395 176.600 -0.004 0.000 1.051 115 K CA 2.256 58.541 56.287 -0.004 0.000 0.929 115 K CB -0.215 32.282 32.500 -0.005 0.000 0.715 115 K HN 0.536 nan 8.250 nan 0.000 0.451 116 K N 0.587 120.983 120.400 -0.007 0.000 2.116 116 K HA -0.044 4.276 4.320 0.000 0.000 0.203 116 K C 1.297 177.894 176.600 -0.005 0.000 1.052 116 K CA 1.213 57.495 56.287 -0.008 0.000 0.952 116 K CB 0.360 32.852 32.500 -0.012 0.000 0.729 116 K HN 0.412 nan 8.250 nan 0.000 0.446 117 G N -1.179 107.617 108.800 -0.005 0.000 3.141 117 G HA2 0.084 4.044 3.960 0.000 0.000 0.140 117 G HA3 0.084 4.044 3.960 0.000 0.000 0.140 117 G C -1.005 173.896 174.900 0.002 0.000 1.162 117 G CA -0.291 44.810 45.100 0.000 0.000 1.485 117 G HN 0.141 nan 8.290 nan 0.000 0.713 118 T N 1.091 115.643 114.554 -0.004 0.000 3.041 118 T HA 0.572 4.922 4.350 0.000 0.000 0.321 118 T C -0.904 173.777 174.700 -0.032 0.000 1.184 118 T CA -0.428 61.670 62.100 -0.003 0.000 1.050 118 T CB 1.819 70.702 68.868 0.025 0.000 1.159 118 T HN 0.478 nan 8.240 nan 0.000 0.469 119 L N 3.008 124.212 121.223 -0.033 0.000 2.265 119 L HA 0.704 5.045 4.340 0.000 0.000 0.288 119 L C 0.248 177.081 176.870 -0.063 0.000 1.058 119 L CA -1.068 53.737 54.840 -0.058 0.000 0.809 119 L CB 0.764 42.799 42.059 -0.041 0.000 1.179 119 L HN 0.468 nan 8.230 nan 0.000 0.429 120 V N -1.148 118.687 119.914 -0.132 0.000 2.667 120 V HA 0.442 4.563 4.120 0.000 0.000 0.308 120 V C -0.395 175.635 176.094 -0.107 0.000 1.048 120 V CA -0.791 61.428 62.300 -0.134 0.000 0.928 120 V CB 2.207 33.790 31.823 -0.401 0.000 1.004 120 V HN 0.639 nan 8.190 nan 0.000 0.444 121 D N 2.698 123.091 120.400 -0.012 0.000 2.411 121 D HA 0.350 4.990 4.640 0.000 0.000 0.225 121 D C -0.231 176.087 176.300 0.030 0.000 1.156 121 D CA -0.023 53.980 54.000 0.005 0.000 0.874 121 D CB 1.210 42.048 40.800 0.063 0.000 1.034 121 D HN 0.575 nan 8.370 nan 0.000 0.502 122 I N 2.832 123.343 120.570 -0.098 0.000 4.411 122 I HA 0.373 4.544 4.170 0.000 0.000 0.208 122 I C 2.011 177.754 176.117 -0.623 0.000 1.580 122 I CA -0.061 61.139 61.300 -0.166 0.000 0.988 122 I CB 0.054 37.958 38.000 -0.160 0.000 1.771 122 I HN 0.438 nan 8.210 nan 0.000 0.768 123 G N 0.236 108.598 108.800 -0.730 0.000 2.981 123 G HA2 -0.170 3.790 3.960 0.000 0.000 0.199 123 G HA3 -0.170 3.790 3.960 0.000 0.000 0.199 123 G C 1.199 175.720 174.900 -0.632 0.000 1.434 123 G CA 1.525 46.025 45.100 -1.000 0.000 0.800 123 G HN 0.860 nan 8.290 nan 0.000 0.702 124 A N 0.030 122.662 122.820 -0.313 0.000 1.935 124 A HA 0.151 4.471 4.320 0.000 0.000 0.211 124 A C 1.455 178.956 177.584 -0.138 0.000 1.388 124 A CA 1.620 53.550 52.037 -0.178 0.000 0.600 124 A CB -0.767 18.165 19.000 -0.113 0.000 1.011 124 A HN 0.490 nan 8.150 nan 0.000 0.481 125 D N -0.569 119.765 120.400 -0.110 0.000 2.403 125 D HA 0.245 4.885 4.640 0.000 0.000 0.278 125 D C -0.115 176.131 176.300 -0.090 0.000 1.230 125 D CA -0.212 53.739 54.000 -0.082 0.000 1.062 125 D CB 0.174 40.935 40.800 -0.065 0.000 1.119 125 D HN 0.021 nan 8.370 nan 0.000 0.557 126 K N 0.657 121.014 120.400 -0.070 0.000 2.159 126 K HA 0.434 4.754 4.320 0.000 0.000 0.266 126 K C -0.218 176.333 176.600 -0.081 0.000 0.975 126 K CA -0.401 55.844 56.287 -0.071 0.000 0.865 126 K CB 0.674 33.145 32.500 -0.050 0.000 1.087 126 K HN 0.521 nan 8.250 nan 0.000 0.446 127 L N -0.693 120.469 121.223 -0.102 0.000 2.205 127 L HA 0.980 5.320 4.340 0.000 0.000 0.242 127 L C -0.948 175.843 176.870 -0.131 0.000 1.115 127 L CA -1.111 53.660 54.840 -0.114 0.000 0.987 127 L CB 1.742 43.719 42.059 -0.137 0.000 1.568 127 L HN 0.516 nan 8.230 nan 0.000 0.450 128 A N 0.365 123.098 122.820 -0.144 0.000 2.612 128 A HA 0.756 5.077 4.320 0.000 0.000 0.293 128 A C -1.769 175.721 177.584 -0.157 0.000 1.075 128 A CA -0.443 51.507 52.037 -0.146 0.000 0.680 128 A CB 1.842 20.790 19.000 -0.087 0.000 1.279 128 A HN 0.825 nan 8.150 nan 0.000 0.411 129 L N 0.885 122.023 121.223 -0.142 0.000 2.286 129 L HA 0.690 5.030 4.340 0.000 0.000 0.265 129 L C 1.317 178.171 176.870 -0.027 0.000 1.012 129 L CA 0.087 54.876 54.840 -0.086 0.000 0.818 129 L CB 1.627 43.651 42.059 -0.059 0.000 1.337 129 L HN 1.292 nan 8.230 nan 0.000 0.438 130 C N 0.445 119.746 119.300 0.001 0.000 2.587 130 C HA 0.295 4.755 4.460 0.000 0.000 0.282 130 C C 1.407 176.409 174.990 0.019 0.000 1.277 130 C CA 0.064 59.085 59.018 0.005 0.000 1.702 130 C CB -0.855 26.889 27.740 0.007 0.000 2.113 130 C HN 0.888 nan 8.230 nan 0.000 0.490 131 R N 2.209 122.732 120.500 0.037 0.000 2.457 131 R HA -0.040 4.300 4.340 0.000 0.000 0.274 131 R C 1.624 177.947 176.300 0.039 0.000 0.935 131 R CA 1.341 57.467 56.100 0.043 0.000 1.115 131 R CB 0.226 30.566 30.300 0.066 0.000 0.860 131 R HN 0.833 nan 8.270 nan 0.000 0.426 132 E N 3.976 124.194 120.200 0.029 0.000 2.175 132 E HA -0.065 4.286 4.350 0.000 0.000 0.195 132 E C 0.502 177.119 176.600 0.028 0.000 0.934 132 E CA 0.440 56.855 56.400 0.025 0.000 0.870 132 E CB -0.236 29.474 29.700 0.016 0.000 0.838 132 E HN 0.398 nan 8.360 nan 0.000 0.474 133 K N 0.868 121.283 120.400 0.026 0.000 2.242 133 K HA -0.098 4.222 4.320 0.000 0.000 0.206 133 K C 0.664 177.283 176.600 0.031 0.000 1.045 133 K CA 0.197 56.498 56.287 0.024 0.000 0.930 133 K CB -0.826 31.686 32.500 0.020 0.000 0.726 133 K HN 0.152 nan 8.250 nan 0.000 0.462 134 L N 3.021 124.271 121.223 0.045 0.000 2.878 134 L HA -0.110 4.230 4.340 0.000 0.000 0.285 134 L C 0.119 177.019 176.870 0.051 0.000 1.090 134 L CA 1.118 55.995 54.840 0.062 0.000 1.030 134 L CB -1.278 40.839 42.059 0.098 0.000 1.431 134 L HN 0.064 nan 8.230 nan 0.000 0.456 135 T N 2.941 117.518 114.554 0.039 0.000 2.946 135 T HA 0.230 4.580 4.350 0.000 0.000 0.311 135 T C 0.501 175.224 174.700 0.039 0.000 1.063 135 T CA -0.204 61.914 62.100 0.030 0.000 1.139 135 T CB 0.694 69.574 68.868 0.020 0.000 0.994 135 T HN 0.511 nan 8.240 nan 0.000 0.547 136 V N 1.596 121.528 119.914 0.031 0.000 3.083 136 V HA 0.452 4.572 4.120 0.000 0.000 0.306 136 V C 0.745 176.855 176.094 0.026 0.000 1.077 136 V CA -0.925 61.395 62.300 0.033 0.000 1.073 136 V CB 0.273 32.109 31.823 0.023 0.000 1.081 136 V HN 0.966 nan 8.190 nan 0.000 0.474 137 N N 1.181 119.898 118.700 0.028 0.000 2.738 137 N HA -0.186 4.554 4.740 0.000 0.000 0.249 137 N C -0.509 175.008 175.510 0.013 0.000 1.047 137 N CA 1.263 54.323 53.050 0.017 0.000 0.707 137 N CB -0.905 37.583 38.487 0.002 0.000 0.937 137 N HN 0.921 nan 8.380 nan 0.000 0.545 138 R N 0.055 120.575 120.500 0.033 0.000 2.584 138 R HA 0.468 4.808 4.340 0.000 0.000 0.276 138 R C -0.480 175.852 176.300 0.052 0.000 1.046 138 R CA -0.839 55.276 56.100 0.026 0.000 0.906 138 R CB 1.325 31.637 30.300 0.020 0.000 1.215 138 R HN 0.120 nan 8.270 nan 0.000 0.449 139 I N 4.718 125.306 120.570 0.031 0.000 2.365 139 I HA 0.397 4.567 4.170 0.000 0.000 0.291 139 I C 0.433 176.554 176.117 0.008 0.000 1.004 139 I CA -0.216 61.114 61.300 0.049 0.000 1.311 139 I CB 0.951 38.965 38.000 0.022 0.000 1.401 139 I HN 0.540 nan 8.210 nan 0.000 0.491 140 M N 3.706 123.295 119.600 -0.018 0.000 2.813 140 M HA 0.551 5.031 4.480 0.000 0.000 0.270 140 M C -0.861 175.225 176.300 -0.358 0.000 1.267 140 M CA -0.829 54.353 55.300 -0.198 0.000 0.822 140 M CB 2.164 34.586 32.600 -0.297 0.000 1.671 140 M HN 0.426 nan 8.290 nan 0.000 0.468 141 S N 0.153 115.634 115.700 -0.364 0.000 2.617 141 S HA 0.907 5.377 4.470 0.000 0.000 0.283 141 S C -1.049 173.210 174.600 -0.568 0.000 1.189 141 S CA -0.411 57.673 58.200 -0.193 0.000 1.036 141 S CB 0.677 63.930 63.200 0.087 0.000 1.014 141 S HN 0.572 nan 8.310 nan 0.000 0.522 142 F N -0.558 119.490 119.950 0.162 0.000 2.685 142 F HA 0.654 5.181 4.527 0.000 0.000 0.315 142 F C -0.243 175.569 175.800 0.020 0.000 1.126 142 F CA -1.209 56.833 58.000 0.070 0.000 0.950 142 F CB 1.902 40.932 39.000 0.051 0.000 1.360 142 F HN 0.769 nan 8.300 nan 0.000 0.469 143 R N 0.258 120.810 120.500 0.087 0.000 2.502 143 R HA 0.724 5.064 4.340 0.000 0.000 0.300 143 R C -1.922 174.290 176.300 -0.145 0.000 0.984 143 R CA -0.845 55.105 56.100 -0.251 0.000 0.882 143 R CB 1.340 31.197 30.300 -0.738 0.000 1.180 143 R HN 0.413 nan 8.270 nan 0.000 0.444 144 V N 4.219 124.063 119.914 -0.116 0.000 2.539 144 V HA -0.086 4.034 4.120 0.000 0.000 0.300 144 V C 1.090 177.122 176.094 -0.103 0.000 1.019 144 V CA 0.433 62.681 62.300 -0.087 0.000 1.160 144 V CB 1.007 32.792 31.823 -0.064 0.000 0.901 144 V HN 0.776 nan 8.190 nan 0.000 0.481 145 V N 5.388 125.254 119.914 -0.079 0.000 2.788 145 V HA 0.231 4.351 4.120 0.000 0.000 0.241 145 V C 0.803 176.864 176.094 -0.055 0.000 1.083 145 V CA 0.805 63.064 62.300 -0.069 0.000 1.103 145 V CB 0.007 31.797 31.823 -0.055 0.000 0.800 145 V HN 0.816 nan 8.190 nan 0.000 0.476 146 R N -0.322 120.147 120.500 -0.052 0.000 2.533 146 R HA 0.570 4.910 4.340 0.000 0.000 0.288 146 R C -1.189 175.083 176.300 -0.047 0.000 1.039 146 R CA -0.484 55.590 56.100 -0.044 0.000 0.909 146 R CB 2.199 32.477 30.300 -0.038 0.000 1.195 146 R HN 0.122 nan 8.270 nan 0.000 0.438 147 L N 0.840 122.038 121.223 -0.041 0.000 2.777 147 L HA 0.613 4.953 4.340 0.000 0.000 0.195 147 L C 1.337 178.183 176.870 -0.039 0.000 1.190 147 L CA 0.246 55.061 54.840 -0.042 0.000 0.933 147 L CB 0.161 42.198 42.059 -0.036 0.000 1.758 147 L HN 0.921 nan 8.230 nan 0.000 0.515 148 G N -0.623 108.155 108.800 -0.037 0.000 2.460 148 G HA2 -0.217 3.744 3.960 0.000 0.000 0.207 148 G HA3 -0.217 3.744 3.960 0.000 0.000 0.207 148 G C 0.151 175.029 174.900 -0.036 0.000 1.170 148 G CA 0.270 45.350 45.100 -0.033 0.000 1.151 148 G HN 0.599 nan 8.290 nan 0.000 0.575 149 K N 0.260 120.639 120.400 -0.034 0.000 2.121 149 K HA 0.199 4.519 4.320 0.000 0.000 0.203 149 K C 0.993 177.568 176.600 -0.042 0.000 1.041 149 K CA 1.376 57.642 56.287 -0.035 0.000 0.969 149 K CB 0.120 32.603 32.500 -0.029 0.000 0.799 149 K HN 0.320 nan 8.250 nan 0.000 0.456 150 E N 2.185 122.361 120.200 -0.041 0.000 2.490 150 E HA 0.112 4.462 4.350 0.000 0.000 0.232 150 E C -0.677 175.890 176.600 -0.054 0.000 1.091 150 E CA -0.414 55.958 56.400 -0.047 0.000 1.050 150 E CB -0.310 29.366 29.700 -0.040 0.000 1.342 150 E HN 0.394 nan 8.360 nan 0.000 0.454 151 I N 3.394 123.926 120.570 -0.064 0.000 2.710 151 I HA 0.099 4.269 4.170 0.000 0.000 0.286 151 I C -0.903 175.164 176.117 -0.083 0.000 1.181 151 I CA -0.552 60.706 61.300 -0.070 0.000 1.430 151 I CB 0.308 38.261 38.000 -0.078 0.000 1.367 151 I HN 0.415 nan 8.210 nan 0.000 0.577 152 L N 8.180 129.358 121.223 -0.075 0.000 2.329 152 L HA 0.749 5.089 4.340 0.000 0.000 0.279 152 L C -0.570 176.249 176.870 -0.084 0.000 1.014 152 L CA -0.642 54.150 54.840 -0.079 0.000 0.814 152 L CB 1.389 43.415 42.059 -0.056 0.000 1.257 152 L HN 0.620 nan 8.230 nan 0.000 0.424 153 I N -1.070 119.437 120.570 -0.105 0.000 2.647 153 I HA 0.688 4.858 4.170 0.000 0.000 0.295 153 I C -0.926 175.197 176.117 0.009 0.000 1.078 153 I CA -0.685 60.570 61.300 -0.074 0.000 1.048 153 I CB 2.321 40.230 38.000 -0.153 0.000 1.239 153 I HN 0.860 nan 8.210 nan 0.000 0.421 154 E N 6.428 126.677 120.200 0.082 0.000 2.183 154 E HA 0.482 4.832 4.350 0.000 0.000 0.271 154 E C -2.572 174.173 176.600 0.243 0.000 0.919 154 E CA -2.539 53.942 56.400 0.134 0.000 0.781 154 E CB 2.096 31.826 29.700 0.050 0.000 1.140 154 E HN 0.428 nan 8.360 nan 0.000 0.402 155 P HA 0.034 nan 4.420 nan 0.000 0.263 155 P C -0.880 176.423 177.300 0.005 0.000 1.195 155 P CA 0.505 63.656 63.100 0.084 0.000 0.762 155 P CB 0.536 32.244 31.700 0.014 0.000 0.799 156 D N 1.729 122.108 120.400 -0.035 0.000 2.602 156 D HA 0.082 4.723 4.640 0.000 0.000 0.215 156 D C -1.394 174.906 176.300 0.000 0.000 1.148 156 D CA -0.366 53.633 54.000 -0.002 0.000 0.764 156 D CB 1.058 41.895 40.800 0.062 0.000 2.364 156 D HN 0.444 nan 8.370 nan 0.000 0.484 157 E N 3.438 123.537 120.200 -0.167 0.000 2.187 157 E HA 0.652 5.002 4.350 0.000 0.000 0.268 157 E C -2.480 173.719 176.600 -0.667 0.000 0.896 157 E CA -2.012 54.068 56.400 -0.533 0.000 0.766 157 E CB 2.351 31.739 29.700 -0.521 0.000 1.142 157 E HN 0.129 nan 8.360 nan 0.000 0.408 158 P HA -0.058 nan 4.420 nan 0.000 0.271 158 P C -0.203 176.772 177.300 -0.541 0.000 1.244 158 P CA 0.076 62.568 63.100 -1.014 0.000 0.793 158 P CB 0.681 31.505 31.700 -1.461 0.000 0.984 159 E N 0.291 120.293 120.200 -0.331 0.000 2.846 159 E HA 0.050 4.400 4.350 0.000 0.000 0.211 159 E C -0.014 176.520 176.600 -0.109 0.000 0.975 159 E CA -0.016 56.280 56.400 -0.174 0.000 1.211 159 E CB -0.346 29.281 29.700 -0.122 0.000 1.052 159 E HN 0.468 nan 8.360 nan 0.000 0.487 160 D N 1.336 121.655 120.400 -0.135 0.000 2.423 160 D HA 0.008 4.649 4.640 0.000 0.000 0.208 160 D C 0.856 177.141 176.300 -0.025 0.000 1.068 160 D CA -0.025 53.935 54.000 -0.066 0.000 0.860 160 D CB 0.498 41.257 40.800 -0.069 0.000 0.992 160 D HN 0.199 nan 8.370 nan 0.000 0.504 161 R N -1.021 119.458 120.500 -0.035 0.000 2.888 161 R HA 0.416 4.756 4.340 0.000 0.000 0.266 161 R C -1.088 175.304 176.300 0.153 0.000 1.020 161 R CA -1.008 55.132 56.100 0.067 0.000 0.963 161 R CB 0.899 31.244 30.300 0.075 0.000 1.197 161 R HN -0.137 nan 8.270 nan 0.000 0.481 162 Y N 0.973 121.328 120.300 0.092 0.000 2.497 162 Y HA 0.033 4.584 4.550 0.001 0.000 0.334 162 Y C -0.409 175.621 175.900 0.216 0.000 1.199 162 Y CA -0.279 57.884 58.100 0.106 0.000 1.425 162 Y CB 0.713 39.213 38.460 0.067 0.000 1.291 162 Y HN 0.714 nan 8.280 nan 0.000 0.562 163 W N 7.514 128.297 121.300 -0.862 0.000 1.645 163 W HA 0.387 5.047 4.660 0.000 0.000 0.315 163 W C 0.145 175.820 176.519 -1.406 0.000 0.870 163 W CA 0.232 57.073 57.345 -0.841 0.000 2.483 163 W CB 0.235 29.401 29.460 -0.491 0.000 1.339 163 W HN 1.084 nan 8.180 nan 0.000 0.549 164 G N 1.944 109.494 108.800 -2.084 0.000 2.698 164 G HA2 -0.327 3.633 3.960 0.000 0.000 0.233 164 G HA3 -0.327 3.633 3.960 0.000 0.000 0.233 164 G C -1.338 173.144 174.900 -0.696 0.000 1.352 164 G CA 0.195 44.424 45.100 -1.451 0.000 0.879 164 G HN 0.652 nan 8.290 nan 0.000 0.567 165 Y N -1.317 118.818 120.300 -0.273 0.000 2.634 165 Y HA 0.826 5.376 4.550 0.000 0.000 0.340 165 Y C -0.156 175.686 175.900 -0.097 0.000 1.058 165 Y CA -0.879 57.159 58.100 -0.102 0.000 1.081 165 Y CB 1.131 39.606 38.460 0.025 0.000 1.295 165 Y HN 1.056 nan 8.280 nan 0.000 0.487 166 E N 0.447 120.747 120.200 0.166 0.000 2.195 166 E HA 0.673 5.023 4.350 0.000 0.000 0.271 166 E C -1.754 174.953 176.600 0.179 0.000 0.923 166 E CA -1.190 55.267 56.400 0.097 0.000 0.790 166 E CB 2.274 31.987 29.700 0.022 0.000 1.155 166 E HN 0.503 nan 8.360 nan 0.000 0.402 167 V N 4.182 124.184 119.914 0.148 0.000 2.407 167 V HA 0.226 4.347 4.120 0.000 0.000 0.278 167 V C -0.186 175.930 176.094 0.038 0.000 1.037 167 V CA -0.664 61.701 62.300 0.108 0.000 0.900 167 V CB 0.917 32.821 31.823 0.134 0.000 0.983 167 V HN 0.697 nan 8.190 nan 0.000 0.459 168 L N 4.185 125.406 121.223 -0.003 0.000 2.295 168 L HA 0.436 4.776 4.340 0.000 0.000 0.281 168 L C -0.085 176.787 176.870 0.002 0.000 1.018 168 L CA -0.330 54.503 54.840 -0.013 0.000 0.841 168 L CB 1.423 43.451 42.059 -0.051 0.000 1.218 168 L HN 0.624 nan 8.230 nan 0.000 0.424 169 D N 2.804 123.219 120.400 0.024 0.000 2.896 169 D HA 0.015 4.655 4.640 0.000 0.000 0.240 169 D C 0.536 176.871 176.300 0.059 0.000 1.193 169 D CA -0.216 53.809 54.000 0.042 0.000 0.983 169 D CB 0.341 41.166 40.800 0.043 0.000 1.074 169 D HN 0.449 nan 8.370 nan 0.000 0.496 170 T N -0.271 114.326 114.554 0.073 0.000 2.831 170 T HA 0.043 4.394 4.350 0.000 0.000 0.291 170 T C 1.030 175.797 174.700 0.112 0.000 0.981 170 T CA -0.440 61.715 62.100 0.092 0.000 1.174 170 T CB 0.784 69.729 68.868 0.129 0.000 0.929 170 T HN 0.037 nan 8.240 nan 0.000 0.532 171 R N 2.380 122.932 120.500 0.086 0.000 2.346 171 R HA 0.184 4.524 4.340 0.000 0.000 0.225 171 R C 0.235 176.588 176.300 0.089 0.000 0.987 171 R CA 0.003 56.158 56.100 0.091 0.000 1.106 171 R CB -0.348 29.984 30.300 0.054 0.000 1.090 171 R HN 0.603 nan 8.270 nan 0.000 0.502 172 R N 0.721 121.292 120.500 0.119 0.000 2.608 172 R HA 0.158 4.498 4.340 0.000 0.000 0.255 172 R C 0.563 176.994 176.300 0.219 0.000 1.086 172 R CA -0.705 55.464 56.100 0.115 0.000 1.125 172 R CB 0.266 30.621 30.300 0.092 0.000 1.193 172 R HN 0.098 nan 8.270 nan 0.000 0.553 173 N N 0.163 118.985 118.700 0.204 0.000 2.366 173 N HA -0.004 4.737 4.740 0.000 0.000 0.277 173 N C 0.687 176.308 175.510 0.186 0.000 1.275 173 N CA -0.570 52.656 53.050 0.293 0.000 0.964 173 N CB -0.009 38.628 38.487 0.251 0.000 1.167 173 N HN 0.304 nan 8.380 nan 0.000 0.568 174 L N -0.363 120.907 121.223 0.078 0.000 1.957 174 L HA -0.263 4.077 4.340 0.000 0.000 0.228 174 L C 2.104 178.870 176.870 -0.174 0.000 1.086 174 L CA 2.859 57.523 54.840 -0.293 0.000 0.796 174 L CB -1.990 39.867 42.059 -0.337 0.000 0.900 174 L HN 0.776 nan 8.230 nan 0.000 0.439 175 A N -0.647 122.117 122.820 -0.093 0.000 1.859 175 A HA -0.288 4.032 4.320 0.000 0.000 0.217 175 A C 2.161 179.727 177.584 -0.031 0.000 1.198 175 A CA 2.058 54.053 52.037 -0.069 0.000 0.629 175 A CB -0.872 18.113 19.000 -0.025 0.000 0.830 175 A HN 0.593 nan 8.150 nan 0.000 0.446 176 E N 0.252 120.460 120.200 0.014 0.000 2.267 176 E HA -0.092 4.259 4.350 0.000 0.000 0.197 176 E C 2.056 178.691 176.600 0.058 0.000 0.998 176 E CA 1.404 57.825 56.400 0.035 0.000 0.830 176 E CB -0.297 29.432 29.700 0.048 0.000 0.751 176 E HN 0.526 nan 8.360 nan 0.000 0.491 177 S N -0.335 115.413 115.700 0.080 0.000 2.436 177 S HA 0.013 4.484 4.470 0.000 0.000 0.228 177 S C 1.477 176.192 174.600 0.191 0.000 1.014 177 S CA 0.166 58.467 58.200 0.169 0.000 0.950 177 S CB 0.006 63.373 63.200 0.279 0.000 0.784 177 S HN 0.225 nan 8.310 nan 0.000 0.504 178 L N 2.070 123.303 121.223 0.016 0.000 2.109 178 L HA 0.028 4.368 4.340 0.000 0.000 0.207 178 L C 2.510 179.390 176.870 0.016 0.000 1.086 178 L CA 1.528 56.330 54.840 -0.063 0.000 0.760 178 L CB -1.037 40.892 42.059 -0.217 0.000 0.910 178 L HN 0.282 nan 8.230 nan 0.000 0.437 179 K N 0.032 120.440 120.400 0.015 0.000 2.057 179 K HA -0.138 4.182 4.320 0.000 0.000 0.206 179 K C 1.793 178.418 176.600 0.042 0.000 1.050 179 K CA 1.746 58.045 56.287 0.020 0.000 0.935 179 K CB -0.076 32.432 32.500 0.014 0.000 0.715 179 K HN 0.239 nan 8.250 nan 0.000 0.439 180 T N 0.352 114.943 114.554 0.063 0.000 2.720 180 T HA -0.108 4.242 4.350 0.000 0.000 0.268 180 T C 0.841 175.582 174.700 0.069 0.000 1.037 180 T CA 1.193 63.331 62.100 0.064 0.000 1.144 180 T CB -0.013 68.901 68.868 0.077 0.000 0.864 180 T HN 0.084 nan 8.240 nan 0.000 0.444 181 V N 1.508 121.485 119.914 0.106 0.000 2.409 181 V HA 0.719 4.839 4.120 0.000 0.000 0.290 181 V C -0.084 176.084 176.094 0.122 0.000 1.017 181 V CA -0.680 61.682 62.300 0.103 0.000 0.841 181 V CB 0.897 32.777 31.823 0.095 0.000 1.003 181 V HN 0.375 nan 8.190 nan 0.000 0.426 182 G N 4.758 113.600 108.800 0.070 0.000 2.425 182 G HA2 0.827 4.787 3.960 0.000 0.000 0.302 182 G HA3 0.827 4.787 3.960 0.000 0.000 0.302 182 G C -0.493 174.435 174.900 0.047 0.000 1.159 182 G CA 0.012 45.142 45.100 0.049 0.000 0.865 182 G HN 1.452 nan 8.290 nan 0.000 0.515 183 A N 0.706 123.543 122.820 0.028 0.000 2.539 183 A HA 0.625 4.945 4.320 0.000 0.000 0.296 183 A C 0.470 178.052 177.584 -0.004 0.000 1.073 183 A CA -0.268 51.780 52.037 0.019 0.000 0.700 183 A CB 1.466 20.483 19.000 0.029 0.000 1.296 183 A HN 0.652 nan 8.150 nan 0.000 0.405 184 D N 0.181 120.578 120.400 -0.005 0.000 2.355 184 D HA 0.063 4.703 4.640 0.000 0.000 0.218 184 D C -0.024 176.262 176.300 -0.023 0.000 1.004 184 D CA 0.682 54.675 54.000 -0.011 0.000 0.880 184 D CB 0.114 40.912 40.800 -0.004 0.000 0.911 184 D HN 0.176 nan 8.370 nan 0.000 0.528 185 V N 1.173 121.067 119.914 -0.033 0.000 2.612 185 V HA 0.237 4.357 4.120 0.000 0.000 0.301 185 V C -0.379 175.658 176.094 -0.094 0.000 1.059 185 V CA -1.042 61.227 62.300 -0.052 0.000 0.886 185 V CB 2.284 34.086 31.823 -0.034 0.000 1.007 185 V HN -0.128 nan 8.190 nan 0.000 0.426 186 V N 5.321 125.154 119.914 -0.135 0.000 2.370 186 V HA 0.501 4.621 4.120 0.000 0.000 0.283 186 V C -0.127 175.805 176.094 -0.270 0.000 1.023 186 V CA -0.575 61.590 62.300 -0.225 0.000 0.857 186 V CB 1.790 33.454 31.823 -0.264 0.000 0.985 186 V HN 0.617 nan 8.190 nan 0.000 0.443 187 V N 4.453 124.171 119.914 -0.325 0.000 2.384 187 V HA 0.749 4.869 4.120 0.000 0.000 0.287 187 V C 0.399 176.182 176.094 -0.520 0.000 1.020 187 V CA -0.458 61.634 62.300 -0.347 0.000 0.850 187 V CB 1.639 33.291 31.823 -0.285 0.000 0.987 187 V HN 0.964 nan 8.190 nan 0.000 0.436 188 A N 3.742 126.157 122.820 -0.676 0.000 2.288 188 A HA 0.790 5.110 4.320 0.000 0.000 0.320 188 A C 0.313 177.541 177.584 -0.594 0.000 1.217 188 A CA -0.444 51.051 52.037 -0.903 0.000 0.840 188 A CB 0.890 18.786 19.000 -1.839 0.000 1.179 188 A HN 0.878 nan 8.150 nan 0.000 0.504 189 T N -0.370 113.928 114.554 -0.426 0.000 2.867 189 T HA 0.743 5.093 4.350 0.000 0.000 0.282 189 T C -0.097 174.601 174.700 -0.003 0.000 1.000 189 T CA -0.364 61.635 62.100 -0.168 0.000 1.042 189 T CB 1.337 70.096 68.868 -0.180 0.000 0.973 189 T HN 1.461 nan 8.240 nan 0.000 0.465 190 S N 0.879 116.645 115.700 0.109 0.000 2.580 190 S HA 0.343 4.813 4.470 0.000 0.000 0.281 190 S C 0.337 175.013 174.600 0.127 0.000 1.129 190 S CA -0.870 57.431 58.200 0.168 0.000 0.862 190 S CB 1.304 64.705 63.200 0.334 0.000 1.090 190 S HN 0.759 nan 8.310 nan 0.000 0.451 191 R N 2.437 122.994 120.500 0.096 0.000 2.148 191 R HA 0.137 4.477 4.340 0.000 0.000 0.227 191 R C 1.639 177.974 176.300 0.059 0.000 1.103 191 R CA 1.593 57.733 56.100 0.067 0.000 0.983 191 R CB -0.399 29.932 30.300 0.052 0.000 0.874 191 R HN 0.592 nan 8.270 nan 0.000 0.451 192 N N 0.984 119.722 118.700 0.064 0.000 2.331 192 N HA -0.008 4.732 4.740 0.000 0.000 0.180 192 N C 0.663 176.191 175.510 0.029 0.000 1.019 192 N CA 0.924 53.992 53.050 0.030 0.000 0.881 192 N CB -0.122 38.366 38.487 0.002 0.000 0.972 192 N HN 0.229 nan 8.380 nan 0.000 0.435 193 A N 0.842 123.715 122.820 0.088 0.000 2.310 193 A HA 0.241 4.562 4.320 0.000 0.000 0.260 193 A C 0.627 178.254 177.584 0.072 0.000 1.112 193 A CA -0.266 51.837 52.037 0.110 0.000 0.804 193 A CB 0.170 19.323 19.000 0.255 0.000 1.081 193 A HN 0.167 nan 8.150 nan 0.000 0.499 194 S N 1.142 116.884 115.700 0.070 0.000 2.549 194 S HA 0.349 4.819 4.470 0.000 0.000 0.283 194 S C -2.271 172.353 174.600 0.041 0.000 1.320 194 S CA -1.187 57.038 58.200 0.042 0.000 1.058 194 S CB 0.147 63.370 63.200 0.038 0.000 0.882 194 S HN 0.509 nan 8.310 nan 0.000 0.498 195 P HA 0.069 nan 4.420 nan 0.000 0.271 195 P C 1.109 178.404 177.300 -0.009 0.000 1.216 195 P CA -0.319 62.787 63.100 0.010 0.000 0.771 195 P CB 0.500 32.203 31.700 0.003 0.000 0.864 196 I N 4.444 124.998 120.570 -0.027 0.000 2.181 196 I HA -0.304 3.866 4.170 0.000 0.000 0.247 196 I C 1.975 178.052 176.117 -0.067 0.000 1.081 196 I CA 2.690 63.947 61.300 -0.072 0.000 1.340 196 I CB -1.035 36.884 38.000 -0.135 0.000 1.036 196 I HN 0.460 nan 8.210 nan 0.000 0.417 197 T N -2.921 111.604 114.554 -0.048 0.000 3.052 197 T HA -0.061 4.290 4.350 0.000 0.000 0.270 197 T C 1.714 176.396 174.700 -0.029 0.000 1.147 197 T CA 1.423 63.499 62.100 -0.040 0.000 1.089 197 T CB -0.540 68.311 68.868 -0.028 0.000 0.875 197 T HN 0.397 nan 8.240 nan 0.000 0.541 198 S N 1.738 117.424 115.700 -0.023 0.000 2.541 198 S HA 0.313 4.783 4.470 0.000 0.000 0.219 198 S C 1.641 176.231 174.600 -0.017 0.000 1.025 198 S CA 0.284 58.475 58.200 -0.015 0.000 0.917 198 S CB -0.162 63.034 63.200 -0.007 0.000 0.859 198 S HN 0.753 nan 8.310 nan 0.000 0.584 199 I N 1.329 121.889 120.570 -0.016 0.000 3.688 199 I HA 0.277 4.448 4.170 0.000 0.000 0.307 199 I C 1.518 177.616 176.117 -0.032 0.000 1.287 199 I CA 0.080 61.372 61.300 -0.014 0.000 1.192 199 I CB -0.450 37.551 38.000 0.001 0.000 1.043 199 I HN 0.164 nan 8.210 nan 0.000 0.442 200 L N 1.352 122.548 121.223 -0.045 0.000 1.971 200 L HA -0.270 4.070 4.340 0.000 0.000 0.215 200 L C 2.127 178.963 176.870 -0.056 0.000 1.072 200 L CA 2.378 57.178 54.840 -0.067 0.000 0.758 200 L CB -0.282 41.738 42.059 -0.065 0.000 0.889 200 L HN 0.372 nan 8.230 nan 0.000 0.433 201 D N -0.796 119.582 120.400 -0.037 0.000 2.123 201 D HA -0.283 4.357 4.640 0.000 0.000 0.196 201 D C 2.064 178.352 176.300 -0.021 0.000 0.992 201 D CA 1.483 55.467 54.000 -0.027 0.000 0.833 201 D CB 0.017 40.806 40.800 -0.018 0.000 0.954 201 D HN 0.493 nan 8.370 nan 0.000 0.455 202 E N -0.284 119.906 120.200 -0.017 0.000 2.033 202 E HA -0.212 4.138 4.350 0.000 0.000 0.199 202 E C 2.089 178.685 176.600 -0.006 0.000 1.011 202 E CA 1.778 58.174 56.400 -0.007 0.000 0.815 202 E CB -0.063 29.636 29.700 -0.001 0.000 0.755 202 E HN 0.157 nan 8.360 nan 0.000 0.451 203 V N 1.489 121.392 119.914 -0.019 0.000 2.282 203 V HA -0.307 3.813 4.120 0.000 0.000 0.249 203 V C 2.619 178.707 176.094 -0.010 0.000 1.057 203 V CA 2.388 64.679 62.300 -0.016 0.000 1.032 203 V CB -0.740 31.035 31.823 -0.081 0.000 0.645 203 V HN 0.312 nan 8.190 nan 0.000 0.447 204 K N -0.338 120.040 120.400 -0.037 0.000 2.032 204 K HA -0.212 4.108 4.320 0.000 0.000 0.209 204 K C 2.286 178.888 176.600 0.003 0.000 1.048 204 K CA 2.069 58.342 56.287 -0.023 0.000 0.927 204 K CB -0.350 32.129 32.500 -0.034 0.000 0.712 204 K HN 0.508 nan 8.250 nan 0.000 0.441 205 T N 0.210 114.765 114.554 0.001 0.000 2.746 205 T HA -0.135 4.215 4.350 0.000 0.000 0.267 205 T C 1.816 176.525 174.700 0.015 0.000 1.039 205 T CA 1.476 63.580 62.100 0.007 0.000 1.142 205 T CB -0.159 68.711 68.868 0.004 0.000 0.866 205 T HN 0.204 nan 8.240 nan 0.000 0.444 206 R N 0.569 121.080 120.500 0.019 0.000 2.075 206 R HA 0.112 4.453 4.340 0.000 0.000 0.232 206 R C 2.312 178.633 176.300 0.035 0.000 1.126 206 R CA 1.219 57.333 56.100 0.023 0.000 0.963 206 R CB -0.368 29.947 30.300 0.024 0.000 0.858 206 R HN 0.233 nan 8.270 nan 0.000 0.435 207 M N 0.098 119.732 119.600 0.056 0.000 2.132 207 M HA -0.075 4.405 4.480 0.000 0.000 0.263 207 M C 1.999 178.335 176.300 0.059 0.000 1.065 207 M CA 1.649 56.998 55.300 0.082 0.000 1.122 207 M CB -0.725 31.960 32.600 0.141 0.000 1.365 207 M HN 0.137 nan 8.290 nan 0.000 0.411 208 R N -0.545 119.980 120.500 0.042 0.000 2.090 208 R HA 0.024 4.364 4.340 0.000 0.000 0.228 208 R C 1.633 177.949 176.300 0.026 0.000 1.110 208 R CA 1.101 57.221 56.100 0.034 0.000 0.973 208 R CB -0.595 29.720 30.300 0.025 0.000 0.869 208 R HN 0.402 nan 8.270 nan 0.000 0.440 209 G N 0.893 109.707 108.800 0.022 0.000 3.397 209 G HA2 0.311 4.271 3.960 0.000 0.000 0.248 209 G HA3 0.311 4.271 3.960 0.000 0.000 0.248 209 G C -0.130 174.780 174.900 0.017 0.000 1.284 209 G CA -0.078 45.032 45.100 0.017 0.000 1.570 209 G HN 0.260 nan 8.290 nan 0.000 0.587 210 A N -0.070 122.763 122.820 0.022 0.000 2.269 210 A HA 0.843 5.164 4.320 0.000 0.000 0.319 210 A C 1.066 178.661 177.584 0.017 0.000 1.110 210 A CA -0.555 51.494 52.037 0.020 0.000 0.847 210 A CB 1.396 20.412 19.000 0.027 0.000 1.161 210 A HN 0.414 nan 8.150 nan 0.000 0.497 211 R N -0.328 120.180 120.500 0.014 0.000 2.789 211 R HA 0.297 4.637 4.340 0.000 0.000 0.166 211 R C -0.634 175.676 176.300 0.016 0.000 0.957 211 R CA 1.011 57.119 56.100 0.014 0.000 1.084 211 R CB 0.420 30.726 30.300 0.010 0.000 1.312 211 R HN 0.672 nan 8.270 nan 0.000 0.546 212 E N 0.015 120.223 120.200 0.014 0.000 2.311 212 E HA 0.597 4.947 4.350 0.000 0.000 0.281 212 E C -1.789 174.815 176.600 0.007 0.000 0.905 212 E CA -0.573 55.837 56.400 0.016 0.000 0.778 212 E CB 2.156 31.868 29.700 0.021 0.000 1.240 212 E HN 0.398 nan 8.360 nan 0.000 0.410 213 A N 1.759 124.579 122.820 -0.001 0.000 2.355 213 A HA 0.874 5.194 4.320 0.000 0.000 0.324 213 A C -0.937 176.635 177.584 -0.021 0.000 1.117 213 A CA -0.563 51.456 52.037 -0.031 0.000 0.785 213 A CB 1.572 20.536 19.000 -0.060 0.000 1.254 213 A HN 0.563 nan 8.150 nan 0.000 0.453 214 A N 2.290 125.088 122.820 -0.038 0.000 2.291 214 A HA 0.638 4.958 4.320 0.000 0.000 0.311 214 A C -0.630 176.875 177.584 -0.133 0.000 1.224 214 A CA -0.418 51.651 52.037 0.052 0.000 0.821 214 A CB 0.247 19.322 19.000 0.125 0.000 1.172 214 A HN 0.620 nan 8.150 nan 0.000 0.494 215 I N 3.672 124.163 120.570 -0.132 0.000 2.321 215 I HA 0.308 4.478 4.170 0.000 0.000 0.291 215 I C -0.289 175.567 176.117 -0.434 0.000 0.998 215 I CA -0.375 60.666 61.300 -0.432 0.000 1.227 215 I CB 0.793 38.451 38.000 -0.569 0.000 1.368 215 I HN 0.492 nan 8.210 nan 0.000 0.466 216 L N 6.377 127.232 121.223 -0.612 0.000 2.289 216 L HA 0.508 4.848 4.340 0.000 0.000 0.285 216 L C -0.834 175.656 176.870 -0.633 0.000 1.049 216 L CA -0.366 54.186 54.840 -0.481 0.000 0.804 216 L CB 0.643 42.376 42.059 -0.543 0.000 1.195 216 L HN 0.316 nan 8.230 nan 0.000 0.428 217 F N 0.791 120.770 119.950 0.048 0.000 2.493 217 F HA 0.638 5.165 4.527 0.000 0.000 0.329 217 F C 0.836 176.731 175.800 0.157 0.000 1.126 217 F CA -0.511 57.528 58.000 0.065 0.000 0.937 217 F CB 1.968 41.002 39.000 0.056 0.000 1.146 217 F HN 0.499 nan 8.300 nan 0.000 0.442 218 G N 1.008 109.965 108.800 0.262 0.000 2.736 218 G HA2 0.608 4.568 3.960 0.000 0.000 0.229 218 G HA3 0.608 4.568 3.960 0.000 0.000 0.229 218 G C -0.066 174.933 174.900 0.165 0.000 1.380 218 G CA -0.520 44.729 45.100 0.248 0.000 1.040 218 G HN 0.863 nan 8.290 nan 0.000 0.568 219 G N -1.267 107.596 108.800 0.104 0.000 2.557 219 G HA2 0.554 4.514 3.960 0.000 0.000 0.302 219 G HA3 0.554 4.514 3.960 0.000 0.000 0.302 219 G C -1.423 173.442 174.900 -0.057 0.000 1.311 219 G CA -0.662 44.444 45.100 0.010 0.000 1.030 219 G HN 0.379 nan 8.290 nan 0.000 0.509 220 P HA 0.065 nan 4.420 nan 0.000 0.232 220 P C 0.562 177.734 177.300 -0.214 0.000 1.170 220 P CA 0.708 63.636 63.100 -0.286 0.000 0.824 220 P CB 0.332 31.738 31.700 -0.490 0.000 0.896 221 Y N 0.620 120.944 120.300 0.039 0.000 2.519 221 Y HA 0.030 4.580 4.550 0.000 0.000 0.287 221 Y C 2.025 177.948 175.900 0.038 0.000 1.128 221 Y CA 0.428 58.547 58.100 0.032 0.000 1.282 221 Y CB -0.047 38.426 38.460 0.021 0.000 1.027 221 Y HN -0.056 nan 8.280 nan 0.000 0.551 222 K N -1.280 119.215 120.400 0.158 0.000 2.494 222 K HA 0.465 4.785 4.320 0.000 0.000 0.201 222 K C 0.974 177.637 176.600 0.106 0.000 1.338 222 K CA 0.662 57.025 56.287 0.126 0.000 0.935 222 K CB 0.331 32.905 32.500 0.124 0.000 1.514 222 K HN 0.190 nan 8.250 nan 0.000 0.490 223 G N 0.436 109.300 108.800 0.108 0.000 2.594 223 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 223 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 223 G C -1.447 173.543 174.900 0.150 0.000 1.163 223 G CA -0.469 44.703 45.100 0.120 0.000 1.074 223 G HN 0.029 nan 8.290 nan 0.000 0.589 224 L N 2.249 123.577 121.223 0.175 0.000 2.401 224 L HA 0.572 4.912 4.340 0.000 0.000 0.266 224 L C -1.644 175.346 176.870 0.201 0.000 0.991 224 L CA -1.764 53.188 54.840 0.186 0.000 0.818 224 L CB 2.315 44.481 42.059 0.177 0.000 1.321 224 L HN 0.667 nan 8.230 nan 0.000 0.413 225 P HA 0.095 nan 4.420 nan 0.000 0.273 225 P C -0.838 176.563 177.300 0.169 0.000 1.250 225 P CA -0.451 62.723 63.100 0.123 0.000 0.793 225 P CB 0.636 32.390 31.700 0.090 0.000 1.011 226 E N 0.299 120.561 120.200 0.103 0.000 2.222 226 E HA 0.135 4.485 4.350 0.000 0.000 0.312 226 E C 0.188 176.868 176.600 0.132 0.000 1.263 226 E CA -0.359 56.101 56.400 0.100 0.000 1.356 226 E CB -0.487 29.212 29.700 -0.003 0.000 1.180 226 E HN 0.265 nan 8.360 nan 0.000 0.494 227 I N 0.672 121.363 120.570 0.203 0.000 2.970 227 I HA 0.066 4.236 4.170 0.000 0.000 0.310 227 I C 0.087 176.305 176.117 0.169 0.000 1.010 227 I CA -0.643 60.714 61.300 0.095 0.000 1.228 227 I CB 1.119 39.096 38.000 -0.040 0.000 1.433 227 I HN 0.096 nan 8.210 nan 0.000 0.573 228 D N 4.494 124.933 120.400 0.064 0.000 2.280 228 D HA 0.548 5.188 4.640 0.000 0.000 0.243 228 D C -1.117 175.182 176.300 -0.000 0.000 1.129 228 D CA -0.062 53.990 54.000 0.087 0.000 0.848 228 D CB 1.208 42.030 40.800 0.036 0.000 1.107 228 D HN 0.686 nan 8.370 nan 0.000 0.471 229 A N 3.365 126.203 122.820 0.031 0.000 2.387 229 A HA 0.431 4.751 4.320 0.000 0.000 0.303 229 A C 0.435 177.981 177.584 -0.063 0.000 1.145 229 A CA -0.585 51.349 52.037 -0.171 0.000 0.801 229 A CB 1.276 19.953 19.000 -0.538 0.000 1.342 229 A HN 0.484 nan 8.150 nan 0.000 0.440 230 D N -0.360 119.978 120.400 -0.103 0.000 2.305 230 D HA 0.193 4.833 4.640 0.000 0.000 0.206 230 D C -0.080 176.212 176.300 -0.014 0.000 0.974 230 D CA 1.396 55.373 54.000 -0.037 0.000 0.871 230 D CB 0.277 41.048 40.800 -0.047 0.000 0.947 230 D HN 0.428 nan 8.370 nan 0.000 0.516 231 I N -0.362 120.160 120.570 -0.079 0.000 2.644 231 I HA 0.245 4.415 4.170 0.000 0.000 0.291 231 I C -1.454 174.578 176.117 -0.142 0.000 1.180 231 I CA -0.816 60.468 61.300 -0.028 0.000 1.040 231 I CB 2.417 40.409 38.000 -0.013 0.000 1.255 231 I HN -0.240 nan 8.210 nan 0.000 0.422 232 W N 6.229 127.512 121.300 -0.028 0.000 2.529 232 W HA 0.776 5.436 4.660 0.000 0.000 0.321 232 W C -0.707 175.803 176.519 -0.016 0.000 1.047 232 W CA -0.639 56.686 57.345 -0.033 0.000 1.216 232 W CB 1.845 31.284 29.460 -0.035 0.000 1.357 232 W HN 0.147 nan 8.180 nan 0.000 0.489 233 V N 4.706 124.716 119.914 0.160 0.000 3.077 233 V HA 0.399 4.520 4.120 0.000 0.000 0.299 233 V C -1.549 174.602 176.094 0.096 0.000 1.276 233 V CA -0.879 61.490 62.300 0.115 0.000 0.993 233 V CB 2.272 34.139 31.823 0.073 0.000 1.076 233 V HN 0.466 nan 8.190 nan 0.000 0.434 234 N N 2.854 121.601 118.700 0.078 0.000 2.527 234 N HA 0.248 4.989 4.740 0.000 0.000 0.236 234 N C 0.795 176.331 175.510 0.043 0.000 0.999 234 N CA 0.406 53.495 53.050 0.066 0.000 0.935 234 N CB 1.685 40.206 38.487 0.056 0.000 1.132 234 N HN 0.900 nan 8.380 nan 0.000 0.511 235 T N 0.597 115.186 114.554 0.059 0.000 3.148 235 T HA 0.094 4.445 4.350 0.000 0.000 0.253 235 T C 0.546 175.263 174.700 0.028 0.000 1.134 235 T CA 0.349 62.472 62.100 0.039 0.000 1.051 235 T CB 0.087 69.024 68.868 0.114 0.000 0.959 235 T HN 0.233 nan 8.240 nan 0.000 0.525 236 L N 2.159 123.404 121.223 0.038 0.000 2.637 236 L HA 0.494 4.834 4.340 0.000 0.000 0.241 236 L C -2.705 174.179 176.870 0.023 0.000 1.398 236 L CA -2.971 51.887 54.840 0.030 0.000 0.895 236 L CB 0.806 42.889 42.059 0.040 0.000 1.183 236 L HN -0.047 nan 8.230 nan 0.000 0.497 237 P HA 0.263 nan 4.420 nan 0.000 0.264 237 P C 0.840 178.147 177.300 0.012 0.000 1.193 237 P CA 0.276 63.383 63.100 0.012 0.000 0.763 237 P CB 0.715 32.417 31.700 0.004 0.000 0.810 238 G N 1.984 110.792 108.800 0.014 0.000 2.333 238 G HA2 -0.225 3.735 3.960 0.000 0.000 0.296 238 G HA3 -0.225 3.735 3.960 0.000 0.000 0.296 238 G C 0.016 174.924 174.900 0.014 0.000 1.059 238 G CA -0.130 44.977 45.100 0.012 0.000 1.050 238 G HN 0.781 nan 8.290 nan 0.000 0.508 239 Q N -1.426 118.384 119.800 0.017 0.000 2.373 239 Q HA 0.468 4.808 4.340 0.000 0.000 0.255 239 Q C 0.977 176.986 176.000 0.016 0.000 0.980 239 Q CA -0.012 55.801 55.803 0.017 0.000 0.882 239 Q CB 1.103 29.852 28.738 0.019 0.000 1.249 239 Q HN 0.317 nan 8.270 nan 0.000 0.438 240 C N 1.509 120.818 119.300 0.015 0.000 2.906 240 C HA 0.169 4.629 4.460 0.000 0.000 0.274 240 C C 0.642 175.642 174.990 0.016 0.000 1.257 240 C CA 0.238 59.265 59.018 0.014 0.000 1.695 240 C CB -0.974 26.773 27.740 0.013 0.000 1.958 240 C HN 0.881 nan 8.230 nan 0.000 0.619 241 T N -2.369 112.195 114.554 0.017 0.000 2.918 241 T HA 0.357 4.708 4.350 0.000 0.000 0.286 241 T C 0.588 175.302 174.700 0.023 0.000 1.026 241 T CA -0.373 61.739 62.100 0.019 0.000 1.031 241 T CB 1.519 70.397 68.868 0.017 0.000 1.046 241 T HN 0.294 nan 8.240 nan 0.000 0.479 242 E N 0.681 120.899 120.200 0.030 0.000 2.106 242 E HA -0.004 4.346 4.350 0.000 0.000 0.192 242 E C 1.086 177.706 176.600 0.033 0.000 0.984 242 E CA 1.242 57.665 56.400 0.038 0.000 0.806 242 E CB 0.081 29.813 29.700 0.053 0.000 0.750 242 E HN 0.849 nan 8.360 nan 0.000 0.458 243 T N -2.227 112.339 114.554 0.021 0.000 2.916 243 T HA 0.555 4.905 4.350 0.000 0.000 0.292 243 T C -0.608 174.072 174.700 -0.033 0.000 1.064 243 T CA -0.924 61.161 62.100 -0.025 0.000 1.011 243 T CB 2.282 71.107 68.868 -0.071 0.000 1.152 243 T HN -0.181 nan 8.240 nan 0.000 0.510 244 V N 2.803 122.681 119.914 -0.060 0.000 2.524 244 V HA 0.520 4.640 4.120 0.000 0.000 0.297 244 V C -0.281 175.766 176.094 -0.079 0.000 1.035 244 V CA -1.096 61.180 62.300 -0.041 0.000 0.867 244 V CB 1.764 33.583 31.823 -0.008 0.000 1.004 244 V HN 0.869 nan 8.190 nan 0.000 0.426 245 R N 2.276 122.729 120.500 -0.078 0.000 2.694 245 R HA 0.248 4.588 4.340 0.000 0.000 0.268 245 R C 1.470 177.719 176.300 -0.085 0.000 1.061 245 R CA -0.046 55.995 56.100 -0.099 0.000 1.133 245 R CB 0.115 30.376 30.300 -0.065 0.000 1.020 245 R HN 0.737 nan 8.270 nan 0.000 0.475 246 T N 1.749 116.248 114.554 -0.093 0.000 2.665 246 T HA -0.195 4.156 4.350 0.000 0.000 0.268 246 T C 1.580 176.173 174.700 -0.178 0.000 1.035 246 T CA 2.037 64.077 62.100 -0.100 0.000 1.151 246 T CB -0.046 68.773 68.868 -0.080 0.000 0.862 246 T HN 0.688 nan 8.240 nan 0.000 0.438 247 E N 1.627 121.743 120.200 -0.140 0.000 2.118 247 E HA -0.241 4.109 4.350 0.000 0.000 0.195 247 E C 1.834 178.354 176.600 -0.134 0.000 0.992 247 E CA 1.458 57.769 56.400 -0.148 0.000 0.804 247 E CB -0.344 29.302 29.700 -0.090 0.000 0.741 247 E HN 0.582 nan 8.360 nan 0.000 0.458 248 E N 1.066 121.212 120.200 -0.090 0.000 2.046 248 E HA -0.069 4.282 4.350 0.000 0.000 0.190 248 E C 2.189 178.751 176.600 -0.064 0.000 0.982 248 E CA 1.122 57.489 56.400 -0.056 0.000 0.800 248 E CB -0.153 29.530 29.700 -0.029 0.000 0.756 248 E HN 0.421 nan 8.360 nan 0.000 0.449 249 A N 0.810 123.589 122.820 -0.069 0.000 1.902 249 A HA -0.163 4.157 4.320 0.000 0.000 0.217 249 A C 2.468 179.991 177.584 -0.102 0.000 1.181 249 A CA 1.213 53.248 52.037 -0.003 0.000 0.623 249 A CB -0.715 18.342 19.000 0.095 0.000 0.818 249 A HN 0.126 nan 8.150 nan 0.000 0.443 250 V N -0.395 119.242 119.914 -0.462 0.000 2.261 250 V HA -0.235 3.885 4.120 0.000 0.000 0.246 250 V C 2.492 178.405 176.094 -0.301 0.000 1.047 250 V CA 2.068 63.896 62.300 -0.787 0.000 1.015 250 V CB -0.732 30.602 31.823 -0.815 0.000 0.642 250 V HN 0.593 nan 8.190 nan 0.000 0.446 251 L N 0.698 121.816 121.223 -0.174 0.000 2.027 251 L HA -0.029 4.311 4.340 0.000 0.000 0.206 251 L C 2.458 179.286 176.870 -0.069 0.000 1.074 251 L CA 2.376 57.179 54.840 -0.061 0.000 0.745 251 L CB -1.109 40.958 42.059 0.015 0.000 0.898 251 L HN 0.229 nan 8.230 nan 0.000 0.433 252 A N -1.700 121.102 122.820 -0.029 0.000 1.908 252 A HA -0.211 4.109 4.320 0.000 0.000 0.218 252 A C 2.264 179.847 177.584 -0.000 0.000 1.181 252 A CA 2.368 54.404 52.037 -0.001 0.000 0.627 252 A CB -1.173 17.841 19.000 0.023 0.000 0.818 252 A HN 0.517 nan 8.150 nan 0.000 0.445 253 T N -0.075 114.516 114.554 0.062 0.000 2.812 253 T HA -0.060 4.290 4.350 0.000 0.000 0.264 253 T C 1.760 176.528 174.700 0.113 0.000 1.042 253 T CA 1.319 63.529 62.100 0.184 0.000 1.140 253 T CB -0.290 68.806 68.868 0.380 0.000 0.870 253 T HN 0.195 nan 8.240 nan 0.000 0.445 254 L N 1.977 123.112 121.223 -0.146 0.000 2.042 254 L HA -0.081 4.260 4.340 0.000 0.000 0.210 254 L C 2.749 179.087 176.870 -0.887 0.000 1.076 254 L CA 1.826 56.358 54.840 -0.514 0.000 0.749 254 L CB -1.024 40.576 42.059 -0.765 0.000 0.893 254 L HN 0.379 nan 8.230 nan 0.000 0.432 255 S N -2.478 112.728 115.700 -0.824 0.000 2.453 255 S HA -0.075 4.395 4.470 0.000 0.000 0.231 255 S C 1.967 176.511 174.600 -0.092 0.000 1.005 255 S CA 0.907 58.866 58.200 -0.402 0.000 0.949 255 S CB -0.639 62.589 63.200 0.047 0.000 0.774 255 S HN 0.158 nan 8.310 nan 0.000 0.510 256 V N 0.786 120.660 119.914 -0.066 0.000 2.323 256 V HA -0.017 4.103 4.120 0.000 0.000 0.244 256 V C 2.158 178.188 176.094 -0.107 0.000 1.041 256 V CA 1.686 63.944 62.300 -0.069 0.000 1.025 256 V CB -0.882 30.891 31.823 -0.084 0.000 0.656 256 V HN 0.468 nan 8.190 nan 0.000 0.451 257 F N 0.851 120.738 119.950 -0.105 0.000 2.234 257 F HA -0.134 4.394 4.527 0.000 0.000 0.299 257 F C 2.293 178.065 175.800 -0.046 0.000 1.087 257 F CA 1.785 59.741 58.000 -0.074 0.000 1.340 257 F CB -0.692 38.258 39.000 -0.084 0.000 1.031 257 F HN 0.244 nan 8.300 nan 0.000 0.500 258 N N 0.569 119.333 118.700 0.108 0.000 2.272 258 N HA -0.238 4.502 4.740 0.000 0.000 0.185 258 N C 1.759 177.340 175.510 0.117 0.000 1.014 258 N CA 1.279 54.420 53.050 0.152 0.000 0.870 258 N CB -0.274 38.389 38.487 0.293 0.000 0.975 258 N HN 0.376 nan 8.380 nan 0.000 0.433 259 M N -0.816 118.822 119.600 0.062 0.000 2.447 259 M HA 0.071 4.551 4.480 0.000 0.000 0.264 259 M C 0.961 177.265 176.300 0.006 0.000 1.095 259 M CA 0.852 56.172 55.300 0.034 0.000 1.125 259 M CB 0.194 32.799 32.600 0.008 0.000 1.389 259 M HN 0.167 nan 8.290 nan 0.000 0.459 260 L N -0.421 120.794 121.223 -0.012 0.000 2.168 260 L HA 0.030 4.371 4.340 0.000 0.000 0.203 260 L C 2.065 178.945 176.870 0.017 0.000 1.078 260 L CA 1.286 56.109 54.840 -0.028 0.000 0.780 260 L CB -0.577 41.420 42.059 -0.103 0.000 0.939 260 L HN 0.371 nan 8.230 nan 0.000 0.451 261 T N -2.636 111.952 114.554 0.057 0.000 3.366 261 T HA 0.088 4.438 4.350 0.000 0.000 0.249 261 T C 0.515 175.250 174.700 0.057 0.000 1.028 261 T CA -0.296 61.843 62.100 0.066 0.000 0.938 261 T CB -0.002 68.924 68.868 0.096 0.000 1.046 261 T HN 0.011 nan 8.240 nan 0.000 0.587 262 Q N 1.446 121.274 119.800 0.047 0.000 2.414 262 Q HA 0.652 4.993 4.340 0.000 0.000 0.206 262 Q C -0.027 175.992 176.000 0.032 0.000 1.058 262 Q CA -0.661 55.167 55.803 0.043 0.000 1.025 262 Q CB 0.610 29.370 28.738 0.038 0.000 1.196 262 Q HN 0.727 nan 8.270 nan 0.000 0.586 263 I N -2.457 118.130 120.570 0.028 0.000 2.802 263 I HA 0.475 4.646 4.170 0.000 0.000 0.298 263 I C -0.570 175.558 176.117 0.018 0.000 1.176 263 I CA -1.232 60.081 61.300 0.022 0.000 1.025 263 I CB 2.011 40.025 38.000 0.023 0.000 1.243 263 I HN 0.393 nan 8.210 nan 0.000 0.424 264 D N 0.000 120.409 120.400 0.015 0.000 6.856 264 D HA 0.000 4.640 4.640 0.000 0.000 0.175 264 D CA 0.000 54.007 54.000 0.012 0.000 0.868 264 D CB 0.000 40.806 40.800 0.010 0.000 0.688 264 D HN 0.000 nan 8.370 nan 0.000 0.683