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 3ir4_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXKLYIYD HCPFCVKARX IFGLKNIPVE LNVLQNDDEA TPTRXIGQKX DATA SEQUENCE VPILQKDDSR YLPESXDIVH YVDNLDGKPL LTGKRNPAIE EWLRKVNGYV DATA SEQUENCE NQLLLPRFAK SAFDEFSTPA ARQYFIRKKE ASSGSFDNHL AHSAGLIKKI DATA SEQUENCE GDDLRLLDKL IVQPNAVNGE LSEDDIHLFP LLRNLTLVAG IHWPTKVADY DATA SEQUENCE RDNXAKQTQI NLLSSXAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.613 174.600 0.021 0.000 1.055 -2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 -2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 -1 N N 1.720 120.435 118.700 0.026 0.000 2.610 -1 N HA 0.874 5.619 4.740 0.009 0.000 0.264 -1 N C -0.804 174.722 175.510 0.026 0.000 1.348 -1 N CA -0.329 52.744 53.050 0.039 0.000 0.819 -1 N CB 1.322 39.851 38.487 0.070 0.000 1.521 -1 N HN 0.843 nan 8.380 nan 0.000 0.497 3 L N 2.722 123.715 121.223 -0.384 0.000 2.329 3 L HA 0.531 4.876 4.340 0.009 0.000 0.279 3 L C -1.200 175.389 176.870 -0.469 0.000 1.014 3 L CA -0.949 53.725 54.840 -0.278 0.000 0.814 3 L CB 0.958 42.879 42.059 -0.230 0.000 1.257 3 L HN 0.528 nan 8.230 nan 0.000 0.424 4 Y N 4.442 124.705 120.300 -0.062 0.000 2.331 4 Y HA 0.644 5.200 4.550 0.009 0.000 0.338 4 Y C 0.258 176.063 175.900 -0.158 0.000 0.976 4 Y CA -0.685 57.357 58.100 -0.096 0.000 1.137 4 Y CB 1.394 39.796 38.460 -0.096 0.000 1.172 4 Y HN 0.362 nan 8.280 nan 0.000 0.478 5 I N -1.255 119.265 120.570 -0.083 0.000 3.191 5 I HA 0.621 4.797 4.170 0.009 0.000 0.313 5 I C -1.998 173.999 176.117 -0.200 0.000 1.193 5 I CA -1.451 59.737 61.300 -0.186 0.000 0.968 5 I CB 2.585 40.519 38.000 -0.110 0.000 1.262 5 I HN 0.179 nan 8.210 nan 0.000 0.456 6 Y N 1.322 121.539 120.300 -0.139 0.000 2.352 6 Y HA 0.374 4.929 4.550 0.009 0.000 0.339 6 Y C 0.695 176.413 175.900 -0.304 0.000 0.992 6 Y CA -0.980 56.967 58.100 -0.254 0.000 1.100 6 Y CB 0.927 39.165 38.460 -0.371 0.000 1.192 6 Y HN 0.533 nan 8.280 nan 0.000 0.458 7 D N 0.390 120.756 120.400 -0.056 0.000 2.149 7 D HA -0.195 4.450 4.640 0.009 0.000 0.198 7 D C 2.016 178.236 176.300 -0.133 0.000 0.990 7 D CA 1.653 55.650 54.000 -0.005 0.000 0.839 7 D CB -0.088 40.826 40.800 0.191 0.000 0.948 7 D HN 0.819 nan 8.370 nan 0.000 0.460 8 H N -0.573 118.156 119.070 -0.568 0.000 2.524 8 H HA -0.003 4.558 4.556 0.009 0.000 0.282 8 H C 0.593 175.556 175.328 -0.610 0.000 1.016 8 H CA 0.241 55.641 56.048 -1.079 0.000 1.270 8 H CB -0.751 27.683 29.762 -2.214 0.000 1.394 8 H HN 0.072 nan 8.280 nan 0.000 0.568 9 C N 5.182 123.973 119.300 -0.848 0.000 2.566 9 C HA 0.147 4.613 4.460 0.009 0.000 0.393 9 C C -0.574 174.306 174.990 -0.183 0.000 1.309 9 C CA -1.660 57.062 59.018 -0.492 0.000 1.801 9 C CB 0.801 28.356 27.740 -0.309 0.000 2.493 9 C HN 0.370 nan 8.230 nan 0.000 0.575 10 P HA -0.116 nan 4.420 nan 0.000 0.218 10 P C 1.300 178.476 177.300 -0.206 0.000 1.149 10 P CA 1.701 64.686 63.100 -0.193 0.000 0.817 10 P CB -0.071 31.468 31.700 -0.268 0.000 0.785 11 F N 0.071 120.037 119.950 0.028 0.000 2.171 11 F HA -0.146 4.387 4.527 0.009 0.000 0.300 11 F C 2.727 178.530 175.800 0.006 0.000 1.090 11 F CA 0.918 58.938 58.000 0.034 0.000 1.293 11 F CB -1.548 37.472 39.000 0.033 0.000 1.013 11 F HN -0.003 nan 8.300 nan 0.000 0.486 12 C N -0.566 118.806 119.300 0.119 0.000 2.440 12 C HA -0.100 4.366 4.460 0.009 0.000 0.278 12 C C 2.850 177.868 174.990 0.047 0.000 1.295 12 C CA 0.569 59.611 59.018 0.040 0.000 1.738 12 C CB -0.955 26.756 27.740 -0.050 0.000 1.987 12 C HN 0.307 nan 8.230 nan 0.000 0.492 13 V N 1.270 121.205 119.914 0.035 0.000 2.343 13 V HA -0.253 3.873 4.120 0.009 0.000 0.247 13 V C 2.434 178.596 176.094 0.114 0.000 1.051 13 V CA 1.876 64.223 62.300 0.078 0.000 1.036 13 V CB -0.639 31.218 31.823 0.058 0.000 0.654 13 V HN 0.583 nan 8.190 nan 0.000 0.451 14 K N 0.532 120.985 120.400 0.089 0.000 2.044 14 K HA -0.210 4.115 4.320 0.009 0.000 0.210 14 K C 2.290 178.939 176.600 0.082 0.000 1.049 14 K CA 1.733 58.065 56.287 0.076 0.000 0.927 14 K CB -0.522 32.013 32.500 0.060 0.000 0.713 14 K HN 0.482 nan 8.250 nan 0.000 0.443 15 A N 1.680 124.567 122.820 0.112 0.000 2.019 15 A HA -0.118 4.208 4.320 0.009 0.000 0.219 15 A C 1.207 178.937 177.584 0.244 0.000 1.164 15 A CA 0.820 52.948 52.037 0.151 0.000 0.644 15 A CB -0.267 18.822 19.000 0.149 0.000 0.805 15 A HN 0.184 nan 8.150 nan 0.000 0.449 19 F N 2.463 122.395 119.950 -0.031 0.000 2.095 19 F HA -0.083 4.450 4.527 0.010 0.000 0.298 19 F C 2.596 178.372 175.800 -0.040 0.000 1.104 19 F CA 2.401 60.383 58.000 -0.029 0.000 1.232 19 F CB -0.884 38.103 39.000 -0.022 0.000 0.987 19 F HN 0.161 nan 8.300 nan 0.000 0.475 20 G N -0.055 108.828 108.800 0.138 0.000 2.404 20 G HA2 -0.170 3.795 3.960 0.009 0.000 0.215 20 G HA3 -0.170 3.795 3.960 0.009 0.000 0.215 20 G C 1.711 176.602 174.900 -0.016 0.000 1.174 20 G CA 0.728 45.851 45.100 0.039 0.000 0.780 20 G HN 0.305 nan 8.290 nan 0.000 0.537 21 L N -0.197 120.999 121.223 -0.046 0.000 2.131 21 L HA -0.009 4.337 4.340 0.009 0.000 0.210 21 L C 2.532 179.368 176.870 -0.058 0.000 1.092 21 L CA 1.150 55.947 54.840 -0.072 0.000 0.759 21 L CB -0.131 41.873 42.059 -0.091 0.000 0.903 21 L HN 0.171 nan 8.230 nan 0.000 0.435 22 K N -0.479 119.889 120.400 -0.053 0.000 2.374 22 K HA 0.123 4.448 4.320 0.009 0.000 0.196 22 K C -0.093 176.493 176.600 -0.023 0.000 1.023 22 K CA -0.113 56.143 56.287 -0.051 0.000 1.103 22 K CB 0.307 32.757 32.500 -0.083 0.000 0.848 22 K HN 0.203 nan 8.250 nan 0.000 0.528 23 N N 1.335 120.034 118.700 -0.001 0.000 2.740 23 N HA -0.200 4.545 4.740 0.009 0.000 0.248 23 N C -0.754 174.781 175.510 0.042 0.000 1.062 23 N CA 0.916 53.976 53.050 0.017 0.000 0.704 23 N CB -1.649 36.836 38.487 -0.002 0.000 0.968 23 N HN 0.303 nan 8.380 nan 0.000 0.547 24 I N 0.990 121.613 120.570 0.088 0.000 2.315 24 I HA 0.238 4.413 4.170 0.009 0.000 0.291 24 I C -1.829 174.426 176.117 0.229 0.000 1.006 24 I CA -1.830 59.557 61.300 0.145 0.000 1.265 24 I CB 1.055 39.136 38.000 0.135 0.000 1.387 24 I HN -0.224 nan 8.210 nan 0.000 0.475 25 P HA 0.089 nan 4.420 nan 0.000 0.267 25 P C -0.870 176.431 177.300 0.002 0.000 1.200 25 P CA -0.036 63.096 63.100 0.054 0.000 0.772 25 P CB 0.906 32.618 31.700 0.021 0.000 0.855 26 V N 1.640 121.450 119.914 -0.174 0.000 2.891 26 V HA 0.247 4.373 4.120 0.009 0.000 0.304 26 V C -1.052 174.865 176.094 -0.295 0.000 1.171 26 V CA -0.743 61.309 62.300 -0.414 0.000 0.943 26 V CB 2.026 33.182 31.823 -1.111 0.000 1.037 26 V HN 0.526 nan 8.190 nan 0.000 0.427 27 E N 5.984 126.024 120.200 -0.267 0.000 2.089 27 E HA 0.428 4.784 4.350 0.009 0.000 0.284 27 E C -1.003 175.426 176.600 -0.285 0.000 1.023 27 E CA -0.519 55.748 56.400 -0.220 0.000 0.819 27 E CB 0.917 30.516 29.700 -0.169 0.000 1.076 27 E HN 0.680 nan 8.360 nan 0.000 0.396 28 L N 4.475 125.553 121.223 -0.242 0.000 2.380 28 L HA 0.292 4.637 4.340 0.009 0.000 0.273 28 L C 0.295 177.025 176.870 -0.234 0.000 1.138 28 L CA -0.288 54.407 54.840 -0.242 0.000 0.832 28 L CB 0.575 42.535 42.059 -0.166 0.000 1.124 28 L HN 0.483 nan 8.230 nan 0.000 0.454 29 N N 2.442 120.969 118.700 -0.289 0.000 2.540 29 N HA 0.238 4.984 4.740 0.009 0.000 0.275 29 N C -1.126 174.333 175.510 -0.084 0.000 1.053 29 N CA -0.323 52.600 53.050 -0.211 0.000 0.876 29 N CB 2.517 40.771 38.487 -0.388 0.000 1.284 29 N HN 0.181 nan 8.380 nan 0.000 0.518 30 V N 3.690 123.590 119.914 -0.024 0.000 2.432 30 V HA 0.288 4.413 4.120 0.009 0.000 0.271 30 V C 0.687 176.831 176.094 0.083 0.000 1.046 30 V CA -0.373 61.944 62.300 0.027 0.000 0.945 30 V CB 0.843 32.676 31.823 0.017 0.000 0.992 30 V HN 0.412 nan 8.190 nan 0.000 0.471 31 L N 4.519 125.830 121.223 0.147 0.000 2.375 31 L HA 0.387 4.733 4.340 0.009 0.000 0.271 31 L C 0.490 177.477 176.870 0.194 0.000 1.107 31 L CA -0.716 54.231 54.840 0.179 0.000 0.806 31 L CB 0.842 43.017 42.059 0.194 0.000 1.146 31 L HN 0.539 nan 8.230 nan 0.000 0.447 32 Q N 2.077 121.936 119.800 0.099 0.000 2.361 32 Q HA -0.072 4.274 4.340 0.009 0.000 0.276 32 Q C 0.705 176.698 176.000 -0.012 0.000 1.022 32 Q CA 0.353 56.173 55.803 0.028 0.000 0.898 32 Q CB 0.420 29.163 28.738 0.009 0.000 1.246 32 Q HN 0.549 nan 8.270 nan 0.000 0.410 33 N N 1.779 120.389 118.700 -0.151 0.000 2.364 33 N HA -0.160 4.586 4.740 0.009 0.000 0.183 33 N C 0.271 175.611 175.510 -0.285 0.000 1.022 33 N CA 1.007 53.868 53.050 -0.316 0.000 0.883 33 N CB 0.390 38.830 38.487 -0.079 0.000 0.965 33 N HN 0.514 nan 8.380 nan 0.000 0.438 34 D N -0.717 119.459 120.400 -0.374 0.000 2.328 34 D HA -0.043 4.603 4.640 0.009 0.000 0.221 34 D C -0.185 175.877 176.300 -0.397 0.000 1.072 34 D CA -0.152 53.370 54.000 -0.797 0.000 0.850 34 D CB -0.491 39.976 40.800 -0.555 0.000 0.922 34 D HN -0.017 nan 8.370 nan 0.000 0.516 35 D N 1.415 121.712 120.400 -0.172 0.000 2.422 35 D HA 0.008 4.654 4.640 0.009 0.000 0.227 35 D C 0.846 177.119 176.300 -0.046 0.000 1.190 35 D CA -0.150 53.806 54.000 -0.074 0.000 0.905 35 D CB 0.909 41.703 40.800 -0.010 0.000 1.034 35 D HN 0.219 nan 8.370 nan 0.000 0.507 36 E N 2.900 123.065 120.200 -0.058 0.000 2.122 36 E HA -0.095 4.261 4.350 0.009 0.000 0.190 36 E C 1.645 178.224 176.600 -0.036 0.000 0.977 36 E CA 0.609 56.995 56.400 -0.024 0.000 0.820 36 E CB 0.195 29.890 29.700 -0.008 0.000 0.770 36 E HN 0.514 nan 8.360 nan 0.000 0.462 37 A N 0.490 123.285 122.820 -0.042 0.000 1.902 37 A HA -0.158 4.167 4.320 0.009 0.000 0.217 37 A C 2.355 179.890 177.584 -0.082 0.000 1.181 37 A CA 2.009 54.015 52.037 -0.051 0.000 0.623 37 A CB -0.947 18.029 19.000 -0.040 0.000 0.818 37 A HN 0.317 nan 8.150 nan 0.000 0.443 38 T N 0.601 115.101 114.554 -0.090 0.000 2.643 38 T HA -0.076 4.279 4.350 0.009 0.000 0.264 38 T C -0.181 174.383 174.700 -0.228 0.000 1.045 38 T CA 1.695 63.707 62.100 -0.147 0.000 1.155 38 T CB -1.158 67.635 68.868 -0.124 0.000 0.863 38 T HN 0.484 nan 8.240 nan 0.000 0.420 39 P HA -0.024 nan 4.420 nan 0.000 0.218 39 P C 1.397 178.571 177.300 -0.211 0.000 1.149 39 P CA 1.197 64.153 63.100 -0.240 0.000 0.817 39 P CB -0.362 31.247 31.700 -0.151 0.000 0.785 40 T N -0.513 113.958 114.554 -0.139 0.000 2.788 40 T HA -0.114 4.242 4.350 0.009 0.000 0.268 40 T C 1.307 175.928 174.700 -0.131 0.000 1.044 40 T CA 0.854 62.889 62.100 -0.108 0.000 1.139 40 T CB -0.388 68.442 68.868 -0.065 0.000 0.867 40 T HN 0.082 nan 8.240 nan 0.000 0.454 44 G N 2.074 110.822 108.800 -0.087 0.000 2.176 44 G HA2 -0.253 3.712 3.960 0.009 0.000 0.253 44 G HA3 -0.253 3.712 3.960 0.009 0.000 0.253 44 G C -0.071 174.801 174.900 -0.045 0.000 0.979 44 G CA 0.729 45.796 45.100 -0.055 0.000 0.641 44 G HN 1.001 nan 8.290 nan 0.000 0.530 45 Q N -1.499 118.268 119.800 -0.055 0.000 2.534 45 Q HA 0.733 5.078 4.340 0.009 0.000 0.290 45 Q C -0.504 175.472 176.000 -0.040 0.000 0.991 45 Q CA -1.116 54.666 55.803 -0.034 0.000 0.783 45 Q CB 1.384 30.108 28.738 -0.024 0.000 1.470 45 Q HN 0.211 nan 8.270 nan 0.000 0.406 49 P HA 0.683 nan 4.420 nan 0.000 0.276 49 P C -0.971 176.329 177.300 -0.000 0.000 1.244 49 P CA -0.266 62.813 63.100 -0.036 0.000 0.801 49 P CB 1.398 33.116 31.700 0.031 0.000 1.006 50 I N 1.591 122.192 120.570 0.052 0.000 2.466 50 I HA 0.252 4.427 4.170 0.009 0.000 0.289 50 I C -0.256 175.992 176.117 0.218 0.000 1.026 50 I CA -1.120 60.247 61.300 0.112 0.000 1.078 50 I CB 2.025 40.057 38.000 0.054 0.000 1.249 50 I HN 0.170 nan 8.210 nan 0.000 0.429 51 L N 6.372 127.715 121.223 0.199 0.000 2.289 51 L HA 0.403 4.748 4.340 0.009 0.000 0.285 51 L C -0.220 176.804 176.870 0.257 0.000 1.049 51 L CA 0.237 55.203 54.840 0.210 0.000 0.804 51 L CB 1.333 43.500 42.059 0.180 0.000 1.195 51 L HN 0.625 nan 8.230 nan 0.000 0.428 52 Q N 4.455 124.409 119.800 0.257 0.000 2.314 52 Q HA 0.327 4.672 4.340 0.009 0.000 0.259 52 Q C -0.799 175.221 176.000 0.032 0.000 0.951 52 Q CA -0.578 55.292 55.803 0.113 0.000 0.909 52 Q CB 0.943 29.774 28.738 0.155 0.000 1.236 52 Q HN 0.645 nan 8.270 nan 0.000 0.444 53 K N 2.456 122.831 120.400 -0.043 0.000 2.102 53 K HA 0.070 4.395 4.320 0.009 0.000 0.244 53 K C 0.254 176.851 176.600 -0.004 0.000 1.021 53 K CA -0.710 55.579 56.287 0.004 0.000 0.913 53 K CB 0.553 33.022 32.500 -0.052 0.000 1.062 53 K HN 0.584 nan 8.250 nan 0.000 0.485 54 D N 1.461 121.888 120.400 0.045 0.000 2.182 54 D HA -0.171 4.474 4.640 0.009 0.000 0.201 54 D C 1.135 177.432 176.300 -0.005 0.000 0.986 54 D CA 1.385 55.402 54.000 0.029 0.000 0.847 54 D CB -0.144 40.687 40.800 0.052 0.000 0.942 54 D HN 0.586 nan 8.370 nan 0.000 0.467 55 D N -0.997 119.392 120.400 -0.017 0.000 2.349 55 D HA -0.004 4.642 4.640 0.009 0.000 0.224 55 D C 0.273 176.522 176.300 -0.084 0.000 1.029 55 D CA 0.356 54.334 54.000 -0.037 0.000 0.879 55 D CB 0.174 40.960 40.800 -0.025 0.000 0.906 55 D HN -0.098 nan 8.370 nan 0.000 0.528 56 S N -1.468 114.154 115.700 -0.129 0.000 2.765 56 S HA -0.197 4.278 4.470 0.009 0.000 0.266 56 S C 0.513 174.853 174.600 -0.435 0.000 1.302 56 S CA 0.358 58.419 58.200 -0.232 0.000 1.274 56 S CB -1.289 61.819 63.200 -0.153 0.000 1.559 56 S HN 0.537 nan 8.310 nan 0.000 0.658 57 R N -0.161 120.148 120.500 -0.318 0.000 2.615 57 R HA 0.496 4.842 4.340 0.009 0.000 0.270 57 R C -0.419 175.623 176.300 -0.431 0.000 1.081 57 R CA 0.132 56.039 56.100 -0.321 0.000 1.154 57 R CB 0.311 30.522 30.300 -0.149 0.000 1.063 57 R HN 0.307 nan 8.270 nan 0.000 0.519 58 Y N 0.623 120.902 120.300 -0.034 0.000 2.446 58 Y HA 0.419 4.974 4.550 0.009 0.000 0.338 58 Y C -0.260 175.609 175.900 -0.052 0.000 1.055 58 Y CA -1.025 57.057 58.100 -0.030 0.000 1.101 58 Y CB 1.518 39.956 38.460 -0.038 0.000 1.221 58 Y HN 0.265 nan 8.280 nan 0.000 0.460 59 L N 6.478 127.772 121.223 0.118 0.000 2.406 59 L HA 0.635 4.980 4.340 0.009 0.000 0.270 59 L C -2.832 174.071 176.870 0.055 0.000 0.982 59 L CA -2.167 52.690 54.840 0.028 0.000 0.843 59 L CB 1.508 43.524 42.059 -0.071 0.000 1.225 59 L HN 0.305 nan 8.230 nan 0.000 0.412 60 P HA 0.400 nan 4.420 nan 0.000 0.297 60 P C -1.327 175.985 177.300 0.020 0.000 1.307 60 P CA -0.086 63.025 63.100 0.018 0.000 0.773 60 P CB 0.803 32.497 31.700 -0.010 0.000 1.265 61 E N -1.801 118.403 120.200 0.007 0.000 7.438 61 E HA -0.069 4.286 4.350 0.009 0.000 0.230 61 E C 0.089 176.724 176.600 0.059 0.000 0.890 61 E CA 0.183 56.592 56.400 0.014 0.000 1.606 61 E CB -1.850 27.865 29.700 0.024 0.000 0.905 61 E HN 0.706 nan 8.360 nan 0.000 0.266 65 I N 1.292 121.929 120.570 0.112 0.000 2.179 65 I HA -0.205 3.971 4.170 0.009 0.000 0.242 65 I C 2.385 178.548 176.117 0.077 0.000 1.088 65 I CA 0.980 62.355 61.300 0.126 0.000 1.357 65 I CB -0.147 37.932 38.000 0.132 0.000 1.051 65 I HN -0.087 nan 8.210 nan 0.000 0.409 66 V N 0.716 120.619 119.914 -0.017 0.000 2.252 66 V HA -0.370 3.755 4.120 0.009 0.000 0.249 66 V C 2.350 178.342 176.094 -0.169 0.000 1.056 66 V CA 2.425 64.630 62.300 -0.157 0.000 1.022 66 V CB -1.013 30.639 31.823 -0.285 0.000 0.641 66 V HN 0.458 nan 8.190 nan 0.000 0.445 67 H N -2.514 116.576 119.070 0.033 0.000 2.389 67 H HA -0.156 4.404 4.556 0.006 0.000 0.299 67 H C 2.088 177.428 175.328 0.021 0.000 1.081 67 H CA 1.940 58.001 56.048 0.021 0.000 1.345 67 H CB -0.187 29.599 29.762 0.042 0.000 1.393 67 H HN 0.510 nan 8.280 nan 0.000 0.520 68 Y N 0.939 121.283 120.300 0.073 0.000 2.145 68 Y HA -0.251 4.304 4.550 0.008 0.000 0.286 68 Y C 2.271 178.147 175.900 -0.039 0.000 1.145 68 Y CA 1.317 59.432 58.100 0.024 0.000 1.148 68 Y CB -0.420 38.057 38.460 0.030 0.000 0.981 68 Y HN -0.032 nan 8.280 nan 0.000 0.507 69 V N 0.121 120.002 119.914 -0.055 0.000 2.358 69 V HA -0.241 3.885 4.120 0.009 0.000 0.246 69 V C 2.000 177.930 176.094 -0.274 0.000 1.047 69 V CA 2.126 64.271 62.300 -0.259 0.000 1.035 69 V CB -0.703 30.815 31.823 -0.508 0.000 0.658 69 V HN 0.354 nan 8.190 nan 0.000 0.452 70 D N 0.450 120.733 120.400 -0.194 0.000 2.178 70 D HA -0.140 4.505 4.640 0.009 0.000 0.201 70 D C 1.790 178.015 176.300 -0.125 0.000 0.980 70 D CA 1.065 54.979 54.000 -0.144 0.000 0.842 70 D CB -0.115 40.637 40.800 -0.079 0.000 0.948 70 D HN 0.365 nan 8.370 nan 0.000 0.472 71 N N -0.487 118.128 118.700 -0.142 0.000 2.373 71 N HA 0.065 4.811 4.740 0.009 0.000 0.181 71 N C 1.750 177.133 175.510 -0.213 0.000 1.082 71 N CA -0.047 52.917 53.050 -0.143 0.000 0.885 71 N CB 0.037 38.461 38.487 -0.105 0.000 0.977 71 N HN 0.261 nan 8.380 nan 0.000 0.462 72 L N 1.158 122.195 121.223 -0.310 0.000 2.021 72 L HA -0.236 4.110 4.340 0.009 0.000 0.215 72 L C 1.542 178.307 176.870 -0.176 0.000 1.074 72 L CA 1.708 56.359 54.840 -0.316 0.000 0.760 72 L CB -0.354 41.523 42.059 -0.303 0.000 0.889 72 L HN 0.229 nan 8.230 nan 0.000 0.433 73 D N -1.113 119.207 120.400 -0.135 0.000 2.340 73 D HA 0.033 4.679 4.640 0.009 0.000 0.220 73 D C 1.400 177.657 176.300 -0.072 0.000 1.039 73 D CA 0.764 54.712 54.000 -0.088 0.000 0.866 73 D CB 0.196 40.952 40.800 -0.072 0.000 0.913 73 D HN 0.337 nan 8.370 nan 0.000 0.523 74 G N 0.579 109.331 108.800 -0.080 0.000 2.179 74 G HA2 -0.328 3.638 3.960 0.009 0.000 0.260 74 G HA3 -0.328 3.638 3.960 0.009 0.000 0.260 74 G C 0.327 175.198 174.900 -0.049 0.000 0.977 74 G CA 0.325 45.389 45.100 -0.060 0.000 0.641 74 G HN 0.579 nan 8.290 nan 0.000 0.533 75 K N 1.047 121.415 120.400 -0.053 0.000 2.687 75 K HA 0.473 4.798 4.320 0.009 0.000 0.197 75 K C -2.714 173.858 176.600 -0.045 0.000 1.049 75 K CA -1.924 54.337 56.287 -0.042 0.000 1.030 75 K CB 1.566 34.043 32.500 -0.038 0.000 1.261 75 K HN 0.051 nan 8.250 nan 0.000 0.565 76 P HA -0.026 nan 4.420 nan 0.000 0.267 76 P C 0.395 177.679 177.300 -0.028 0.000 1.200 76 P CA -0.045 63.036 63.100 -0.032 0.000 0.772 76 P CB 0.753 32.448 31.700 -0.008 0.000 0.855 77 L N 1.327 122.529 121.223 -0.034 0.000 2.375 77 L HA 0.084 4.429 4.340 0.009 0.000 0.215 77 L C 0.928 177.791 176.870 -0.013 0.000 1.108 77 L CA 0.354 55.176 54.840 -0.029 0.000 0.830 77 L CB -0.235 41.797 42.059 -0.045 0.000 0.959 77 L HN 0.311 nan 8.230 nan 0.000 0.457 78 L N 1.356 122.580 121.223 0.002 0.000 2.401 78 L HA 0.052 4.397 4.340 0.009 0.000 0.283 78 L C 1.139 178.029 176.870 0.034 0.000 1.151 78 L CA -0.003 54.853 54.840 0.027 0.000 0.942 78 L CB 0.183 42.278 42.059 0.061 0.000 1.283 78 L HN 0.163 nan 8.230 nan 0.000 0.442 79 T N -2.674 111.893 114.554 0.023 0.000 3.043 79 T HA 0.213 4.568 4.350 0.009 0.000 0.272 79 T C 0.727 175.440 174.700 0.022 0.000 0.990 79 T CA 0.044 62.155 62.100 0.019 0.000 0.897 79 T CB 0.594 69.467 68.868 0.008 0.000 1.111 79 T HN 0.416 nan 8.240 nan 0.000 0.529 80 G N 1.847 110.665 108.800 0.029 0.000 2.437 80 G HA2 0.546 4.511 3.960 0.009 0.000 0.319 80 G HA3 0.546 4.511 3.960 0.009 0.000 0.319 80 G C -0.365 174.557 174.900 0.037 0.000 1.158 80 G CA -1.101 44.018 45.100 0.030 0.000 0.899 80 G HN 0.670 nan 8.290 nan 0.000 0.502 81 K N 0.073 120.493 120.400 0.032 0.000 2.230 81 K HA 0.358 4.684 4.320 0.009 0.000 0.253 81 K C -0.183 176.443 176.600 0.043 0.000 1.008 81 K CA -0.205 56.102 56.287 0.035 0.000 0.910 81 K CB 1.040 33.556 32.500 0.026 0.000 0.994 81 K HN 0.403 nan 8.250 nan 0.000 0.495 82 R N 0.605 121.134 120.500 0.049 0.000 2.720 82 R HA 0.210 4.555 4.340 0.009 0.000 0.272 82 R C -0.627 175.699 176.300 0.044 0.000 0.991 82 R CA -1.020 55.115 56.100 0.058 0.000 1.010 82 R CB 1.055 31.402 30.300 0.078 0.000 1.141 82 R HN 0.638 nan 8.270 nan 0.000 0.494 83 N N 1.616 120.342 118.700 0.043 0.000 2.476 83 N HA 0.237 4.982 4.740 0.009 0.000 0.257 83 N C -2.199 173.336 175.510 0.042 0.000 0.970 83 N CA -2.424 50.645 53.050 0.032 0.000 0.938 83 N CB 1.684 40.179 38.487 0.014 0.000 1.144 83 N HN 0.184 nan 8.380 nan 0.000 0.500 84 P HA -0.100 nan 4.420 nan 0.000 0.217 84 P C 0.810 178.144 177.300 0.057 0.000 1.148 84 P CA 1.194 64.322 63.100 0.046 0.000 0.828 84 P CB 0.275 31.998 31.700 0.037 0.000 0.783 85 A N -0.572 122.279 122.820 0.051 0.000 1.978 85 A HA -0.184 4.142 4.320 0.009 0.000 0.220 85 A C 2.093 179.740 177.584 0.105 0.000 1.170 85 A CA 1.374 53.452 52.037 0.069 0.000 0.636 85 A CB -1.334 17.691 19.000 0.042 0.000 0.810 85 A HN 0.066 nan 8.150 nan 0.000 0.448 86 I N -0.279 120.337 120.570 0.076 0.000 2.286 86 I HA -0.176 4.000 4.170 0.009 0.000 0.245 86 I C 2.417 178.633 176.117 0.165 0.000 1.104 86 I CA 1.657 63.017 61.300 0.100 0.000 1.397 86 I CB -1.337 36.686 38.000 0.037 0.000 1.072 86 I HN 0.583 nan 8.210 nan 0.000 0.417 87 E N 1.158 121.425 120.200 0.113 0.000 2.085 87 E HA -0.290 4.066 4.350 0.009 0.000 0.194 87 E C 2.127 178.781 176.600 0.091 0.000 0.994 87 E CA 1.613 58.064 56.400 0.085 0.000 0.801 87 E CB -0.003 29.729 29.700 0.054 0.000 0.743 87 E HN 0.513 nan 8.360 nan 0.000 0.453 88 E N -0.481 119.782 120.200 0.105 0.000 2.072 88 E HA -0.202 4.153 4.350 0.009 0.000 0.191 88 E C 1.831 178.502 176.600 0.118 0.000 0.985 88 E CA 1.117 57.571 56.400 0.090 0.000 0.801 88 E CB -0.349 29.404 29.700 0.087 0.000 0.750 88 E HN 0.434 nan 8.360 nan 0.000 0.452 89 W N 1.226 122.525 121.300 -0.002 0.000 2.355 89 W HA -0.143 4.523 4.660 0.009 0.000 0.309 89 W C 1.915 178.426 176.519 -0.014 0.000 1.206 89 W CA 1.467 58.811 57.345 -0.003 0.000 1.284 89 W CB -0.252 29.204 29.460 -0.006 0.000 1.145 89 W HN 0.056 nan 8.180 nan 0.000 0.502 90 L N 0.225 121.611 121.223 0.272 0.000 2.046 90 L HA -0.219 4.127 4.340 0.009 0.000 0.208 90 L C 2.791 179.612 176.870 -0.082 0.000 1.077 90 L CA 1.722 56.623 54.840 0.101 0.000 0.747 90 L CB -0.894 41.265 42.059 0.166 0.000 0.896 90 L HN -0.021 nan 8.230 nan 0.000 0.432 91 R N 0.509 120.981 120.500 -0.047 0.000 2.096 91 R HA -0.211 4.135 4.340 0.009 0.000 0.235 91 R C 2.354 178.587 176.300 -0.112 0.000 1.127 91 R CA 1.611 57.671 56.100 -0.066 0.000 0.968 91 R CB -0.035 30.248 30.300 -0.028 0.000 0.861 91 R HN 0.242 nan 8.270 nan 0.000 0.440 92 K N -0.056 120.254 120.400 -0.150 0.000 2.001 92 K HA -0.097 4.228 4.320 0.009 0.000 0.208 92 K C 1.861 178.311 176.600 -0.250 0.000 1.048 92 K CA 1.621 57.812 56.287 -0.161 0.000 0.932 92 K CB 0.009 32.404 32.500 -0.176 0.000 0.715 92 K HN 0.035 nan 8.250 nan 0.000 0.437 93 V N 2.246 121.844 119.914 -0.526 0.000 2.307 93 V HA -0.223 3.902 4.120 0.009 0.000 0.245 93 V C 1.962 177.633 176.094 -0.706 0.000 1.045 93 V CA 1.793 63.609 62.300 -0.806 0.000 1.024 93 V CB -0.650 30.525 31.823 -1.080 0.000 0.651 93 V HN 0.416 nan 8.190 nan 0.000 0.449 94 N N 0.895 119.355 118.700 -0.401 0.000 2.443 94 N HA -0.118 4.627 4.740 0.009 0.000 0.184 94 N C 1.822 177.208 175.510 -0.207 0.000 1.037 94 N CA 1.427 54.322 53.050 -0.258 0.000 0.896 94 N CB -0.325 38.082 38.487 -0.134 0.000 0.959 94 N HN 0.572 nan 8.380 nan 0.000 0.442 95 G N -0.193 108.494 108.800 -0.187 0.000 2.443 95 G HA2 -0.211 3.754 3.960 0.009 0.000 0.219 95 G HA3 -0.211 3.754 3.960 0.009 0.000 0.219 95 G C 1.140 176.017 174.900 -0.037 0.000 1.131 95 G CA 0.887 45.940 45.100 -0.079 0.000 0.775 95 G HN 0.565 nan 8.290 nan 0.000 0.547 96 Y N -2.638 117.582 120.300 -0.135 0.000 2.423 96 Y HA 0.497 5.051 4.550 0.007 0.000 0.257 96 Y C 1.906 177.714 175.900 -0.153 0.000 1.087 96 Y CA -0.044 57.967 58.100 -0.148 0.000 1.258 96 Y CB -0.092 38.273 38.460 -0.158 0.000 1.237 96 Y HN -0.084 nan 8.280 nan 0.000 0.517 97 V N 1.894 121.478 119.914 -0.550 0.000 2.594 97 V HA -0.226 3.899 4.120 0.009 0.000 0.253 97 V C 1.545 177.516 176.094 -0.204 0.000 1.069 97 V CA 2.398 64.445 62.300 -0.423 0.000 1.082 97 V CB -0.569 30.974 31.823 -0.466 0.000 0.680 97 V HN 0.511 nan 8.190 nan 0.000 0.469 98 N N -0.019 118.591 118.700 -0.150 0.000 2.453 98 N HA -0.131 4.615 4.740 0.009 0.000 0.183 98 N C 1.766 177.209 175.510 -0.111 0.000 1.041 98 N CA 1.059 54.050 53.050 -0.100 0.000 0.900 98 N CB -0.220 38.260 38.487 -0.011 0.000 0.961 98 N HN 0.645 nan 8.380 nan 0.000 0.443 99 Q N -0.162 119.545 119.800 -0.154 0.000 2.224 99 Q HA -0.008 4.337 4.340 0.009 0.000 0.203 99 Q C 1.776 177.715 176.000 -0.101 0.000 0.970 99 Q CA 0.705 56.363 55.803 -0.241 0.000 0.865 99 Q CB 0.100 28.581 28.738 -0.429 0.000 0.922 99 Q HN 0.408 nan 8.270 nan 0.000 0.445 100 L N -0.330 120.832 121.223 -0.103 0.000 2.102 100 L HA -0.099 4.246 4.340 0.009 0.000 0.202 100 L C 2.141 178.882 176.870 -0.215 0.000 1.076 100 L CA 0.661 55.437 54.840 -0.105 0.000 0.761 100 L CB -0.160 41.853 42.059 -0.076 0.000 0.921 100 L HN 0.200 nan 8.230 nan 0.000 0.444 101 L N -0.673 120.361 121.223 -0.315 0.000 2.068 101 L HA -0.147 4.199 4.340 0.009 0.000 0.204 101 L C 2.462 178.816 176.870 -0.860 0.000 1.076 101 L CA 0.931 55.370 54.840 -0.670 0.000 0.753 101 L CB -0.454 41.162 42.059 -0.738 0.000 0.910 101 L HN 0.207 nan 8.230 nan 0.000 0.439 102 L N -0.192 120.751 121.223 -0.466 0.000 2.042 102 L HA -0.152 4.193 4.340 0.009 0.000 0.210 102 L C -0.209 176.306 176.870 -0.592 0.000 1.076 102 L CA 1.417 56.107 54.840 -0.249 0.000 0.749 102 L CB -1.885 40.186 42.059 0.020 0.000 0.893 102 L HN 0.224 nan 8.230 nan 0.000 0.432 103 P HA -0.116 nan 4.420 nan 0.000 0.218 103 P C 1.426 178.475 177.300 -0.419 0.000 1.149 103 P CA 1.297 63.802 63.100 -0.993 0.000 0.817 103 P CB 0.001 31.389 31.700 -0.519 0.000 0.785 104 R N -1.824 118.510 120.500 -0.277 0.000 2.075 104 R HA -0.012 4.334 4.340 0.009 0.000 0.226 104 R C 2.108 178.470 176.300 0.104 0.000 1.114 104 R CA 1.009 57.058 56.100 -0.086 0.000 0.972 104 R CB -0.760 29.494 30.300 -0.077 0.000 0.869 104 R HN 0.133 nan 8.270 nan 0.000 0.437 105 F N 1.112 121.066 119.950 0.006 0.000 2.091 105 F HA -0.172 4.359 4.527 0.008 0.000 0.299 105 F C 2.519 178.249 175.800 -0.116 0.000 1.103 105 F CA 1.073 59.070 58.000 -0.005 0.000 1.228 105 F CB -1.112 37.714 39.000 -0.291 0.000 0.984 105 F HN 0.061 nan 8.300 nan 0.000 0.477 106 A N -0.646 122.162 122.820 -0.020 0.000 2.070 106 A HA -0.159 4.166 4.320 0.009 0.000 0.220 106 A C 2.036 179.584 177.584 -0.060 0.000 1.159 106 A CA 1.333 53.281 52.037 -0.148 0.000 0.656 106 A CB -0.618 18.472 19.000 0.149 0.000 0.800 106 A HN 0.389 nan 8.150 nan 0.000 0.453 107 K N -0.370 120.048 120.400 0.029 0.000 2.358 107 K HA 0.220 4.546 4.320 0.009 0.000 0.197 107 K C -0.183 176.483 176.600 0.110 0.000 1.025 107 K CA -0.013 56.310 56.287 0.060 0.000 1.104 107 K CB 0.481 33.006 32.500 0.042 0.000 0.855 107 K HN 0.316 nan 8.250 nan 0.000 0.531 108 S N 0.322 116.149 115.700 0.213 0.000 2.664 108 S HA 0.495 4.971 4.470 0.009 0.000 0.304 108 S C -0.566 174.163 174.600 0.215 0.000 1.099 108 S CA -0.917 57.408 58.200 0.209 0.000 1.003 108 S CB 1.768 65.142 63.200 0.290 0.000 1.092 108 S HN 0.214 nan 8.310 nan 0.000 0.525 109 A N 1.787 124.604 122.820 -0.004 0.000 2.805 109 A HA 0.538 4.863 4.320 0.009 0.000 0.301 109 A C -0.935 176.512 177.584 -0.229 0.000 1.557 109 A CA 0.009 52.018 52.037 -0.047 0.000 1.254 109 A CB -1.051 17.899 19.000 -0.084 0.000 1.114 109 A HN 0.522 nan 8.150 nan 0.000 0.553 110 F N 0.676 120.657 119.950 0.053 0.000 2.482 110 F HA 0.295 4.827 4.527 0.009 0.000 0.331 110 F C 0.768 176.482 175.800 -0.143 0.000 1.115 110 F CA -0.657 57.287 58.000 -0.094 0.000 0.955 110 F CB 1.927 40.769 39.000 -0.264 0.000 1.136 110 F HN 0.487 nan 8.300 nan 0.000 0.452 111 D N 0.891 121.312 120.400 0.035 0.000 2.182 111 D HA -0.173 4.473 4.640 0.009 0.000 0.201 111 D C 2.019 178.289 176.300 -0.049 0.000 0.986 111 D CA 1.234 55.233 54.000 -0.001 0.000 0.847 111 D CB 0.011 40.812 40.800 0.001 0.000 0.942 111 D HN 0.638 nan 8.370 nan 0.000 0.467 112 E N 0.083 120.169 120.200 -0.190 0.000 2.409 112 E HA -0.163 4.192 4.350 0.009 0.000 0.198 112 E C 0.593 177.040 176.600 -0.255 0.000 1.024 112 E CA 0.610 56.835 56.400 -0.291 0.000 0.861 112 E CB -0.419 28.992 29.700 -0.482 0.000 0.788 112 E HN 0.296 nan 8.360 nan 0.000 0.521 113 F N 1.688 121.635 119.950 -0.005 0.000 2.668 113 F HA 0.223 4.755 4.527 0.008 0.000 0.301 113 F C 1.978 177.792 175.800 0.024 0.000 1.106 113 F CA -0.387 57.606 58.000 -0.011 0.000 1.289 113 F CB 0.069 39.052 39.000 -0.027 0.000 1.006 113 F HN -0.007 nan 8.300 nan 0.000 0.535 114 S N -1.145 114.645 115.700 0.150 0.000 2.399 114 S HA -0.103 4.373 4.470 0.009 0.000 0.231 114 S C 1.151 175.808 174.600 0.095 0.000 1.022 114 S CA 0.955 59.218 58.200 0.105 0.000 0.983 114 S CB -1.128 62.109 63.200 0.060 0.000 0.803 114 S HN 0.368 nan 8.310 nan 0.000 0.480 115 T N -0.877 113.734 114.554 0.096 0.000 2.909 115 T HA 0.497 4.852 4.350 0.009 0.000 0.286 115 T C -2.165 172.590 174.700 0.093 0.000 1.002 115 T CA -1.952 60.195 62.100 0.078 0.000 1.074 115 T CB 1.271 70.175 68.868 0.061 0.000 0.984 115 T HN -0.127 nan 8.240 nan 0.000 0.495 116 P HA -0.092 nan 4.420 nan 0.000 0.216 116 P C 1.677 179.027 177.300 0.083 0.000 1.150 116 P CA 1.506 64.648 63.100 0.071 0.000 0.843 116 P CB -0.224 31.508 31.700 0.053 0.000 0.787 117 A N -0.088 122.779 122.820 0.079 0.000 1.902 117 A HA -0.120 4.205 4.320 0.009 0.000 0.217 117 A C 2.332 179.995 177.584 0.133 0.000 1.181 117 A CA 2.140 54.232 52.037 0.090 0.000 0.623 117 A CB -1.572 17.467 19.000 0.065 0.000 0.818 117 A HN 0.203 nan 8.150 nan 0.000 0.443 118 A N -0.505 122.392 122.820 0.128 0.000 1.933 118 A HA -0.146 4.180 4.320 0.009 0.000 0.218 118 A C 2.255 180.008 177.584 0.282 0.000 1.175 118 A CA 1.697 53.841 52.037 0.179 0.000 0.628 118 A CB -0.463 18.627 19.000 0.150 0.000 0.814 118 A HN 0.550 nan 8.150 nan 0.000 0.444 119 R N -0.613 120.006 120.500 0.199 0.000 2.075 119 R HA -0.166 4.180 4.340 0.009 0.000 0.232 119 R C 2.457 178.814 176.300 0.094 0.000 1.126 119 R CA 1.687 57.823 56.100 0.061 0.000 0.963 119 R CB -0.309 30.007 30.300 0.026 0.000 0.858 119 R HN 0.726 nan 8.270 nan 0.000 0.435 120 Q N -0.588 119.282 119.800 0.117 0.000 2.084 120 Q HA -0.257 4.088 4.340 0.009 0.000 0.202 120 Q C 1.845 177.917 176.000 0.120 0.000 0.978 120 Q CA 1.858 57.717 55.803 0.094 0.000 0.844 120 Q CB -0.283 28.500 28.738 0.075 0.000 0.898 120 Q HN 0.493 nan 8.270 nan 0.000 0.426 121 Y N 0.220 120.559 120.300 0.066 0.000 2.114 121 Y HA -0.316 4.239 4.550 0.009 0.000 0.282 121 Y C 1.871 177.825 175.900 0.090 0.000 1.165 121 Y CA 2.138 60.280 58.100 0.071 0.000 1.148 121 Y CB -0.554 37.964 38.460 0.096 0.000 0.972 121 Y HN 0.285 nan 8.280 nan 0.000 0.504 122 F N 0.225 120.257 119.950 0.136 0.000 2.102 122 F HA -0.227 4.305 4.527 0.008 0.000 0.298 122 F C 2.073 177.837 175.800 -0.060 0.000 1.105 122 F CA 1.938 59.956 58.000 0.029 0.000 1.239 122 F CB -0.621 38.338 39.000 -0.067 0.000 0.991 122 F HN 0.057 nan 8.300 nan 0.000 0.474 123 I N 0.244 120.829 120.570 0.025 0.000 2.163 123 I HA -0.335 3.841 4.170 0.009 0.000 0.243 123 I C 2.608 178.503 176.117 -0.370 0.000 1.085 123 I CA 1.505 62.729 61.300 -0.125 0.000 1.347 123 I CB -0.524 37.473 38.000 -0.005 0.000 1.044 123 I HN 0.084 nan 8.210 nan 0.000 0.408 124 R N 0.642 120.986 120.500 -0.261 0.000 2.083 124 R HA -0.219 4.127 4.340 0.009 0.000 0.237 124 R C 2.366 178.470 176.300 -0.326 0.000 1.137 124 R CA 1.524 57.460 56.100 -0.273 0.000 0.951 124 R CB -0.429 29.752 30.300 -0.198 0.000 0.851 124 R HN 0.360 nan 8.270 nan 0.000 0.434 125 K N 0.912 121.082 120.400 -0.383 0.000 2.026 125 K HA -0.144 4.181 4.320 0.009 0.000 0.208 125 K C 1.852 178.261 176.600 -0.318 0.000 1.048 125 K CA 1.262 57.332 56.287 -0.362 0.000 0.929 125 K CB 0.164 32.404 32.500 -0.433 0.000 0.713 125 K HN -0.084 nan 8.250 nan 0.000 0.439 126 K N 1.030 121.183 120.400 -0.411 0.000 2.062 126 K HA -0.095 4.231 4.320 0.009 0.000 0.205 126 K C 1.956 178.373 176.600 -0.305 0.000 1.051 126 K CA 1.337 57.434 56.287 -0.317 0.000 0.941 126 K CB -0.156 32.160 32.500 -0.306 0.000 0.719 126 K HN 0.357 nan 8.250 nan 0.000 0.440 127 E N 0.593 120.485 120.200 -0.514 0.000 2.204 127 E HA -0.086 4.269 4.350 0.009 0.000 0.194 127 E C 1.585 178.021 176.600 -0.274 0.000 0.989 127 E CA 0.757 56.865 56.400 -0.485 0.000 0.824 127 E CB 0.002 29.319 29.700 -0.639 0.000 0.756 127 E HN 0.243 nan 8.360 nan 0.000 0.477 128 A N 0.912 123.591 122.820 -0.235 0.000 2.235 128 A HA -0.040 4.285 4.320 0.009 0.000 0.208 128 A C 2.040 179.555 177.584 -0.115 0.000 1.172 128 A CA 1.177 53.118 52.037 -0.160 0.000 0.786 128 A CB -0.031 18.877 19.000 -0.154 0.000 0.804 128 A HN 0.267 nan 8.150 nan 0.000 0.479 129 S N -2.003 113.632 115.700 -0.108 0.000 2.741 129 S HA 0.039 4.514 4.470 0.009 0.000 0.245 129 S C 1.323 175.909 174.600 -0.023 0.000 1.083 129 S CA 0.826 58.990 58.200 -0.059 0.000 0.873 129 S CB -0.355 62.815 63.200 -0.051 0.000 0.814 129 S HN 0.827 nan 8.310 nan 0.000 0.476 130 S N 0.519 116.215 115.700 -0.006 0.000 2.780 130 S HA 0.634 5.109 4.470 0.009 0.000 0.248 130 S C 0.905 175.593 174.600 0.146 0.000 1.036 130 S CA 0.186 58.428 58.200 0.070 0.000 1.061 130 S CB 0.236 63.496 63.200 0.099 0.000 1.037 130 S HN 1.657 nan 8.310 nan 0.000 0.584 131 G N 1.408 110.219 108.800 0.019 0.000 2.566 131 G HA2 0.030 3.995 3.960 0.009 0.000 0.599 131 G HA3 0.030 3.995 3.960 0.009 0.000 0.599 131 G C -0.486 174.259 174.900 -0.258 0.000 1.292 131 G CA -0.472 44.596 45.100 -0.054 0.000 0.922 131 G HN 1.022 nan 8.290 nan 0.000 0.514 132 S N -0.291 115.190 115.700 -0.364 0.000 2.510 132 S HA 0.479 4.954 4.470 0.009 0.000 0.279 132 S C 1.531 175.873 174.600 -0.429 0.000 1.284 132 S CA 0.028 58.012 58.200 -0.359 0.000 1.059 132 S CB -0.094 62.976 63.200 -0.216 0.000 0.901 132 S HN 0.679 nan 8.310 nan 0.000 0.491 133 F N 3.081 122.836 119.950 -0.324 0.000 2.134 133 F HA -0.042 4.490 4.527 0.009 0.000 0.299 133 F C 2.290 178.016 175.800 -0.124 0.000 1.097 133 F CA 0.910 58.793 58.000 -0.194 0.000 1.264 133 F CB -0.902 38.048 39.000 -0.083 0.000 1.001 133 F HN 0.577 nan 8.300 nan 0.000 0.479 134 D N -0.236 120.217 120.400 0.088 0.000 2.144 134 D HA -0.180 4.465 4.640 0.009 0.000 0.200 134 D C 2.215 178.553 176.300 0.063 0.000 0.978 134 D CA 0.817 54.853 54.000 0.060 0.000 0.833 134 D CB -0.469 40.353 40.800 0.035 0.000 0.961 134 D HN 0.244 nan 8.370 nan 0.000 0.470 135 N N 0.924 119.638 118.700 0.022 0.000 2.069 135 N HA -0.190 4.556 4.740 0.009 0.000 0.191 135 N C 1.665 177.359 175.510 0.308 0.000 1.031 135 N CA 1.300 54.426 53.050 0.127 0.000 0.852 135 N CB -0.249 38.262 38.487 0.039 0.000 1.018 135 N HN 0.447 nan 8.380 nan 0.000 0.423 136 H N 0.278 119.435 119.070 0.145 0.000 2.353 136 H HA -0.017 4.545 4.556 0.010 0.000 0.300 136 H C 2.292 177.688 175.328 0.114 0.000 1.090 136 H CA 0.990 57.106 56.048 0.114 0.000 1.327 136 H CB 0.086 29.892 29.762 0.073 0.000 1.383 136 H HN 0.158 nan 8.280 nan 0.000 0.508 137 L N 0.387 121.727 121.223 0.194 0.000 2.083 137 L HA -0.163 4.182 4.340 0.009 0.000 0.209 137 L C 2.779 179.699 176.870 0.084 0.000 1.083 137 L CA 0.721 55.622 54.840 0.103 0.000 0.752 137 L CB -0.336 41.759 42.059 0.061 0.000 0.899 137 L HN 0.335 nan 8.230 nan 0.000 0.433 138 A N -1.144 121.730 122.820 0.090 0.000 2.121 138 A HA -0.187 4.139 4.320 0.009 0.000 0.218 138 A C 1.494 179.005 177.584 -0.123 0.000 1.154 138 A CA 1.155 53.184 52.037 -0.013 0.000 0.679 138 A CB -0.705 18.273 19.000 -0.036 0.000 0.795 138 A HN 0.478 nan 8.150 nan 0.000 0.458 139 H N -0.989 118.104 119.070 0.039 0.000 2.519 139 H HA 0.249 4.811 4.556 0.009 0.000 0.289 139 H C 1.877 177.207 175.328 0.002 0.000 1.040 139 H CA 0.492 56.551 56.048 0.019 0.000 1.165 139 H CB 0.315 30.094 29.762 0.028 0.000 1.462 139 H HN 0.396 nan 8.280 nan 0.000 0.555 140 S N 0.425 116.168 115.700 0.073 0.000 2.370 140 S HA -0.237 4.238 4.470 0.009 0.000 0.226 140 S C 2.465 177.073 174.600 0.013 0.000 1.033 140 S CA 1.037 59.262 58.200 0.041 0.000 1.011 140 S CB -0.188 63.028 63.200 0.027 0.000 0.852 140 S HN 0.660 nan 8.310 nan 0.000 0.457 141 A N 1.515 124.333 122.820 -0.004 0.000 1.865 141 A HA 0.012 4.338 4.320 0.009 0.000 0.217 141 A C 2.366 179.931 177.584 -0.031 0.000 1.191 141 A CA 1.855 53.880 52.037 -0.020 0.000 0.623 141 A CB -1.485 17.498 19.000 -0.028 0.000 0.826 141 A HN 0.528 nan 8.150 nan 0.000 0.444 142 G N -0.465 108.325 108.800 -0.018 0.000 2.408 142 G HA2 -0.115 3.851 3.960 0.009 0.000 0.217 142 G HA3 -0.115 3.851 3.960 0.009 0.000 0.217 142 G C 1.565 176.431 174.900 -0.057 0.000 1.150 142 G CA 0.997 46.078 45.100 -0.032 0.000 0.776 142 G HN 0.425 nan 8.290 nan 0.000 0.542 143 L N 0.006 121.212 121.223 -0.028 0.000 2.056 143 L HA 0.024 4.369 4.340 0.009 0.000 0.207 143 L C 2.811 179.668 176.870 -0.021 0.000 1.078 143 L CA 0.614 55.435 54.840 -0.031 0.000 0.749 143 L CB -0.296 41.774 42.059 0.019 0.000 0.901 143 L HN 0.181 nan 8.230 nan 0.000 0.433 144 I N -0.165 120.386 120.570 -0.031 0.000 2.226 144 I HA -0.319 3.857 4.170 0.009 0.000 0.245 144 I C 2.696 178.750 176.117 -0.107 0.000 1.100 144 I CA 1.348 62.614 61.300 -0.056 0.000 1.374 144 I CB -0.266 37.707 38.000 -0.044 0.000 1.057 144 I HN 0.240 nan 8.210 nan 0.000 0.413 145 K N 1.464 121.794 120.400 -0.116 0.000 2.057 145 K HA -0.251 4.074 4.320 0.009 0.000 0.207 145 K C 2.238 178.767 176.600 -0.119 0.000 1.049 145 K CA 1.566 57.766 56.287 -0.145 0.000 0.931 145 K CB -0.038 32.390 32.500 -0.121 0.000 0.714 145 K HN 0.105 nan 8.250 nan 0.000 0.440 146 K N 0.537 120.864 120.400 -0.121 0.000 2.057 146 K HA -0.129 4.196 4.320 0.009 0.000 0.207 146 K C 2.041 178.610 176.600 -0.051 0.000 1.049 146 K CA 1.232 57.427 56.287 -0.152 0.000 0.931 146 K CB -0.006 32.299 32.500 -0.325 0.000 0.714 146 K HN 0.096 nan 8.250 nan 0.000 0.440 147 I N 1.255 121.837 120.570 0.021 0.000 2.179 147 I HA -0.179 3.997 4.170 0.009 0.000 0.242 147 I C 2.501 178.607 176.117 -0.019 0.000 1.088 147 I CA 1.774 63.108 61.300 0.055 0.000 1.357 147 I CB -1.669 36.322 38.000 -0.015 0.000 1.051 147 I HN 0.425 nan 8.210 nan 0.000 0.409 148 G N 0.766 109.514 108.800 -0.088 0.000 2.476 148 G HA2 -0.283 3.683 3.960 0.009 0.000 0.218 148 G HA3 -0.283 3.683 3.960 0.009 0.000 0.218 148 G C 1.303 176.190 174.900 -0.023 0.000 1.164 148 G CA 1.036 46.076 45.100 -0.099 0.000 0.768 148 G HN 0.323 nan 8.290 nan 0.000 0.560 149 D N 0.884 121.273 120.400 -0.019 0.000 2.097 149 D HA -0.075 4.571 4.640 0.009 0.000 0.195 149 D C 2.118 178.472 176.300 0.090 0.000 0.989 149 D CA 1.054 55.064 54.000 0.017 0.000 0.827 149 D CB -0.320 40.472 40.800 -0.013 0.000 0.966 149 D HN 0.168 nan 8.370 nan 0.000 0.456 150 D N 0.211 120.689 120.400 0.130 0.000 2.144 150 D HA -0.078 4.567 4.640 0.009 0.000 0.199 150 D C 2.330 178.930 176.300 0.500 0.000 0.984 150 D CA 0.315 54.498 54.000 0.305 0.000 0.834 150 D CB -0.236 40.650 40.800 0.143 0.000 0.955 150 D HN 0.236 nan 8.370 nan 0.000 0.465 151 L N 0.429 121.832 121.223 0.301 0.000 2.131 151 L HA -0.106 4.239 4.340 0.009 0.000 0.210 151 L C 2.532 179.446 176.870 0.074 0.000 1.092 151 L CA 0.840 55.784 54.840 0.173 0.000 0.759 151 L CB -0.202 41.862 42.059 0.009 0.000 0.903 151 L HN -0.039 nan 8.230 nan 0.000 0.435 152 R N -0.363 120.187 120.500 0.083 0.000 2.096 152 R HA -0.178 4.168 4.340 0.009 0.000 0.235 152 R C 2.182 178.503 176.300 0.034 0.000 1.127 152 R CA 1.160 57.292 56.100 0.053 0.000 0.968 152 R CB -0.371 29.961 30.300 0.053 0.000 0.861 152 R HN 0.215 nan 8.270 nan 0.000 0.440 153 L N 0.851 122.117 121.223 0.070 0.000 2.044 153 L HA -0.089 4.257 4.340 0.009 0.000 0.205 153 L C 2.069 178.868 176.870 -0.118 0.000 1.075 153 L CA 1.362 56.222 54.840 0.033 0.000 0.747 153 L CB -0.610 41.533 42.059 0.140 0.000 0.903 153 L HN 0.069 nan 8.230 nan 0.000 0.435 154 L N 0.090 121.141 121.223 -0.287 0.000 2.081 154 L HA -0.278 4.068 4.340 0.009 0.000 0.212 154 L C 2.126 178.801 176.870 -0.324 0.000 1.080 154 L CA 2.316 56.790 54.840 -0.611 0.000 0.754 154 L CB -0.976 40.469 42.059 -1.023 0.000 0.893 154 L HN 0.523 nan 8.230 nan 0.000 0.433 155 D N -0.655 119.643 120.400 -0.169 0.000 2.133 155 D HA -0.252 4.394 4.640 0.009 0.000 0.195 155 D C 1.995 178.247 176.300 -0.080 0.000 0.997 155 D CA 1.635 55.584 54.000 -0.085 0.000 0.840 155 D CB -0.000 40.791 40.800 -0.014 0.000 0.947 155 D HN 0.404 nan 8.370 nan 0.000 0.452 156 K N -0.680 119.673 120.400 -0.078 0.000 2.432 156 K HA 0.048 4.374 4.320 0.009 0.000 0.196 156 K C 1.677 178.232 176.600 -0.076 0.000 1.038 156 K CA 0.393 56.647 56.287 -0.056 0.000 0.986 156 K CB 0.256 32.735 32.500 -0.034 0.000 0.782 156 K HN 0.303 nan 8.250 nan 0.000 0.485 157 L N 0.509 121.656 121.223 -0.127 0.000 2.463 157 L HA 0.187 4.532 4.340 0.009 0.000 0.219 157 L C 0.721 177.502 176.870 -0.148 0.000 1.088 157 L CA -0.126 54.632 54.840 -0.136 0.000 0.849 157 L CB 0.107 42.054 42.059 -0.187 0.000 1.012 157 L HN 0.044 nan 8.230 nan 0.000 0.468 158 I N 0.560 121.026 120.570 -0.174 0.000 2.505 158 I HA -0.039 4.136 4.170 0.009 0.000 0.287 158 I C 1.356 177.426 176.117 -0.078 0.000 1.104 158 I CA -0.221 60.974 61.300 -0.176 0.000 1.387 158 I CB 1.468 39.336 38.000 -0.220 0.000 1.404 158 I HN -0.113 nan 8.210 nan 0.000 0.528 159 V N 5.870 125.753 119.914 -0.052 0.000 2.379 159 V HA -0.146 3.980 4.120 0.009 0.000 0.245 159 V C 0.769 176.872 176.094 0.014 0.000 1.044 159 V CA 1.534 63.826 62.300 -0.014 0.000 1.036 159 V CB -0.658 31.162 31.823 -0.005 0.000 0.664 159 V HN 0.956 nan 8.190 nan 0.000 0.453 160 Q N -1.960 117.867 119.800 0.046 0.000 2.575 160 Q HA 0.321 4.667 4.340 0.009 0.000 0.290 160 Q C -2.847 173.246 176.000 0.155 0.000 0.963 160 Q CA -1.532 54.314 55.803 0.072 0.000 0.783 160 Q CB 1.544 30.310 28.738 0.048 0.000 1.467 160 Q HN -0.056 nan 8.270 nan 0.000 0.402 161 P HA -0.077 nan 4.420 nan 0.000 0.226 161 P C 0.287 177.622 177.300 0.058 0.000 1.153 161 P CA 1.229 64.423 63.100 0.158 0.000 0.777 161 P CB 0.088 31.818 31.700 0.051 0.000 0.794 162 N N -0.716 118.011 118.700 0.046 0.000 2.203 162 N HA 0.299 5.045 4.740 0.009 0.000 0.207 162 N C -0.228 175.309 175.510 0.046 0.000 1.130 162 N CA -0.404 52.628 53.050 -0.029 0.000 0.861 162 N CB 0.517 38.976 38.487 -0.046 0.000 1.005 162 N HN -0.112 nan 8.380 nan 0.000 0.507 163 A N -0.494 122.429 122.820 0.172 0.000 2.508 163 A HA 0.341 4.667 4.320 0.009 0.000 0.297 163 A C 0.259 177.944 177.584 0.167 0.000 1.036 163 A CA -0.540 51.599 52.037 0.170 0.000 0.957 163 A CB 0.391 19.436 19.000 0.076 0.000 1.428 163 A HN -0.075 nan 8.150 nan 0.000 0.393 164 V N 2.228 122.236 119.914 0.157 0.000 2.469 164 V HA -0.148 3.977 4.120 0.009 0.000 0.251 164 V C 1.209 177.281 176.094 -0.037 0.000 1.064 164 V CA 2.746 65.009 62.300 -0.062 0.000 1.066 164 V CB -0.337 31.363 31.823 -0.204 0.000 0.667 164 V HN 0.808 nan 8.190 nan 0.000 0.461 165 N N -0.708 117.997 118.700 0.008 0.000 2.203 165 N HA 0.279 5.025 4.740 0.009 0.000 0.207 165 N C 1.172 176.691 175.510 0.014 0.000 1.130 165 N CA 0.966 54.019 53.050 0.005 0.000 0.861 165 N CB 1.158 39.654 38.487 0.015 0.000 1.005 165 N HN 0.613 nan 8.380 nan 0.000 0.507 166 G N 0.690 109.505 108.800 0.025 0.000 2.376 166 G HA2 -0.235 3.730 3.960 0.009 0.000 0.208 166 G HA3 -0.235 3.730 3.960 0.009 0.000 0.208 166 G C -0.032 174.883 174.900 0.025 0.000 1.032 166 G CA -0.135 44.979 45.100 0.023 0.000 0.641 166 G HN 0.381 nan 8.290 nan 0.000 0.503 167 E N 0.105 120.321 120.200 0.026 0.000 2.248 167 E HA 0.699 5.054 4.350 0.009 0.000 0.267 167 E C -0.182 176.437 176.600 0.031 0.000 0.877 167 E CA -0.870 55.544 56.400 0.023 0.000 0.759 167 E CB 1.545 31.256 29.700 0.018 0.000 1.182 167 E HN 0.480 nan 8.360 nan 0.000 0.418 168 L N 3.607 124.845 121.223 0.025 0.000 2.559 168 L HA 0.229 4.575 4.340 0.009 0.000 0.282 168 L C -0.409 176.482 176.870 0.035 0.000 1.232 168 L CA 1.113 55.971 54.840 0.029 0.000 0.885 168 L CB 0.103 42.164 42.059 0.004 0.000 1.131 168 L HN 0.699 nan 8.230 nan 0.000 0.498 169 S N 1.595 117.325 115.700 0.049 0.000 2.705 169 S HA 0.485 4.960 4.470 0.009 0.000 0.280 169 S C 0.455 175.091 174.600 0.059 0.000 1.174 169 S CA -0.624 57.611 58.200 0.059 0.000 0.823 169 S CB 1.109 64.349 63.200 0.067 0.000 1.162 169 S HN 0.550 nan 8.310 nan 0.000 0.487 170 E N 0.780 121.027 120.200 0.078 0.000 2.265 170 E HA -0.035 4.320 4.350 0.009 0.000 0.196 170 E C 0.808 177.467 176.600 0.097 0.000 0.996 170 E CA 1.155 57.586 56.400 0.051 0.000 0.832 170 E CB -0.258 29.518 29.700 0.127 0.000 0.756 170 E HN 0.564 nan 8.360 nan 0.000 0.491 171 D N 0.745 121.233 120.400 0.147 0.000 2.178 171 D HA -0.151 4.495 4.640 0.009 0.000 0.201 171 D C 1.192 177.590 176.300 0.163 0.000 0.980 171 D CA 0.917 55.023 54.000 0.176 0.000 0.842 171 D CB -0.167 40.702 40.800 0.116 0.000 0.948 171 D HN 0.248 nan 8.370 nan 0.000 0.472 172 D N 0.393 120.880 120.400 0.144 0.000 2.117 172 D HA -0.110 4.535 4.640 0.009 0.000 0.197 172 D C 2.184 178.593 176.300 0.181 0.000 0.987 172 D CA 0.419 54.549 54.000 0.218 0.000 0.829 172 D CB 0.129 41.038 40.800 0.181 0.000 0.961 172 D HN 0.191 nan 8.370 nan 0.000 0.460 173 I N 1.296 121.890 120.570 0.039 0.000 2.226 173 I HA -0.220 3.956 4.170 0.009 0.000 0.245 173 I C 2.223 178.302 176.117 -0.064 0.000 1.100 173 I CA 1.413 62.676 61.300 -0.062 0.000 1.374 173 I CB -1.174 36.686 38.000 -0.233 0.000 1.057 173 I HN 0.136 nan 8.210 nan 0.000 0.413 174 H N -0.389 118.757 119.070 0.126 0.000 2.436 174 H HA 0.008 4.567 4.556 0.005 0.000 0.294 174 H C 2.103 177.508 175.328 0.128 0.000 1.048 174 H CA 0.845 56.956 56.048 0.104 0.000 1.353 174 H CB 0.024 29.846 29.762 0.099 0.000 1.414 174 H HN 0.201 nan 8.280 nan 0.000 0.536 175 L N 0.140 121.532 121.223 0.282 0.000 2.068 175 L HA -0.048 4.298 4.340 0.009 0.000 0.204 175 L C 2.297 179.354 176.870 0.312 0.000 1.076 175 L CA 1.089 56.090 54.840 0.270 0.000 0.753 175 L CB -0.897 41.277 42.059 0.192 0.000 0.910 175 L HN -0.005 nan 8.230 nan 0.000 0.439 176 F N 1.519 121.621 119.950 0.254 0.000 2.091 176 F HA -0.123 4.407 4.527 0.005 0.000 0.299 176 F C -0.684 175.213 175.800 0.163 0.000 1.103 176 F CA 1.670 59.807 58.000 0.229 0.000 1.228 176 F CB -1.744 37.329 39.000 0.121 0.000 0.984 176 F HN 0.166 nan 8.300 nan 0.000 0.477 177 P HA -0.184 nan 4.420 nan 0.000 0.216 177 P C 1.981 179.204 177.300 -0.128 0.000 1.150 177 P CA 1.391 64.381 63.100 -0.184 0.000 0.837 177 P CB -0.179 31.492 31.700 -0.048 0.000 0.786 178 L N -0.725 120.491 121.223 -0.013 0.000 2.017 178 L HA -0.144 4.202 4.340 0.009 0.000 0.208 178 L C 2.148 179.070 176.870 0.087 0.000 1.073 178 L CA 1.862 56.730 54.840 0.048 0.000 0.745 178 L CB -1.427 40.693 42.059 0.102 0.000 0.894 178 L HN -0.131 nan 8.230 nan 0.000 0.432 179 L N -0.657 120.633 121.223 0.112 0.000 2.083 179 L HA -0.164 4.182 4.340 0.009 0.000 0.209 179 L C 2.810 179.748 176.870 0.114 0.000 1.083 179 L CA 1.138 56.131 54.840 0.254 0.000 0.752 179 L CB -0.823 41.451 42.059 0.359 0.000 0.899 179 L HN 0.347 nan 8.230 nan 0.000 0.433 180 R N 0.961 121.309 120.500 -0.252 0.000 2.073 180 R HA -0.149 4.196 4.340 0.009 0.000 0.234 180 R C 1.824 178.137 176.300 0.021 0.000 1.134 180 R CA 1.697 57.639 56.100 -0.264 0.000 0.952 180 R CB -0.434 29.489 30.300 -0.627 0.000 0.850 180 R HN 0.392 nan 8.270 nan 0.000 0.433 181 N N 0.981 119.730 118.700 0.082 0.000 2.309 181 N HA -0.082 4.663 4.740 0.009 0.000 0.182 181 N C 1.837 177.484 175.510 0.230 0.000 1.018 181 N CA 0.661 53.860 53.050 0.249 0.000 0.876 181 N CB -0.204 38.493 38.487 0.350 0.000 0.972 181 N HN 0.253 nan 8.380 nan 0.000 0.434 182 L N 0.831 122.185 121.223 0.219 0.000 2.275 182 L HA -0.101 4.245 4.340 0.009 0.000 0.215 182 L C 2.083 179.195 176.870 0.403 0.000 1.119 182 L CA 1.140 56.139 54.840 0.264 0.000 0.790 182 L CB -0.736 41.477 42.059 0.256 0.000 0.919 182 L HN 0.289 nan 8.230 nan 0.000 0.443 183 T N -2.745 112.025 114.554 0.359 0.000 3.051 183 T HA -0.154 4.202 4.350 0.009 0.000 0.269 183 T C 1.658 176.480 174.700 0.204 0.000 1.127 183 T CA 0.472 62.729 62.100 0.261 0.000 1.107 183 T CB -0.201 68.701 68.868 0.058 0.000 0.898 183 T HN 0.171 nan 8.240 nan 0.000 0.517 184 L N 1.393 122.743 121.223 0.213 0.000 2.395 184 L HA 0.318 4.664 4.340 0.009 0.000 0.218 184 L C 0.489 177.443 176.870 0.141 0.000 1.130 184 L CA 0.557 55.509 54.840 0.186 0.000 0.826 184 L CB -0.022 42.197 42.059 0.267 0.000 0.941 184 L HN 0.146 nan 8.230 nan 0.000 0.451 185 V N 1.688 121.693 119.914 0.151 0.000 2.339 185 V HA 0.454 4.580 4.120 0.009 0.000 0.261 185 V C 0.785 176.966 176.094 0.145 0.000 1.058 185 V CA -0.531 61.836 62.300 0.111 0.000 0.897 185 V CB -0.102 31.766 31.823 0.075 0.000 1.052 185 V HN 0.304 nan 8.190 nan 0.000 0.480 186 A N 3.988 126.877 122.820 0.114 0.000 2.520 186 A HA 0.547 4.873 4.320 0.009 0.000 0.245 186 A C 1.474 179.126 177.584 0.115 0.000 1.072 186 A CA 0.786 52.893 52.037 0.118 0.000 0.761 186 A CB -0.094 18.956 19.000 0.084 0.000 1.004 186 A HN 1.886 nan 8.150 nan 0.000 0.499 187 G N 1.550 110.438 108.800 0.147 0.000 2.255 187 G HA2 -0.164 3.802 3.960 0.009 0.000 0.196 187 G HA3 -0.164 3.802 3.960 0.009 0.000 0.196 187 G C 0.207 175.224 174.900 0.194 0.000 0.998 187 G CA -0.080 45.108 45.100 0.148 0.000 0.656 187 G HN 0.751 nan 8.290 nan 0.000 0.490 188 I N 2.391 123.062 120.570 0.168 0.000 2.648 188 I HA 0.174 4.349 4.170 0.009 0.000 0.284 188 I C 0.673 176.909 176.117 0.197 0.000 1.153 188 I CA -0.206 61.121 61.300 0.046 0.000 1.426 188 I CB 0.388 38.264 38.000 -0.206 0.000 1.381 188 I HN 0.156 nan 8.210 nan 0.000 0.571 189 H N 5.388 124.403 119.070 -0.091 0.000 2.705 189 H HA 0.118 4.679 4.556 0.008 0.000 0.291 189 H C -1.182 174.107 175.328 -0.064 0.000 1.085 189 H CA -0.650 55.398 56.048 0.000 0.000 1.357 189 H CB 0.422 30.187 29.762 0.006 0.000 1.419 189 H HN 0.486 nan 8.280 nan 0.000 0.462 190 W N 5.380 126.766 121.300 0.144 0.000 2.316 190 W HA 0.256 4.919 4.660 0.006 0.000 0.308 190 W C -2.024 174.544 176.519 0.082 0.000 1.106 190 W CA -1.870 55.540 57.345 0.107 0.000 1.262 190 W CB 0.439 29.951 29.460 0.088 0.000 1.233 190 W HN 0.496 nan 8.180 nan 0.000 0.447 191 P HA 0.094 nan 4.420 nan 0.000 0.272 191 P C 1.002 178.410 177.300 0.181 0.000 1.230 191 P CA 0.080 63.284 63.100 0.174 0.000 0.788 191 P CB 0.830 32.597 31.700 0.113 0.000 0.949 192 T N 0.630 115.256 114.554 0.120 0.000 2.635 192 T HA -0.188 4.167 4.350 0.009 0.000 0.267 192 T C 1.445 176.205 174.700 0.100 0.000 1.040 192 T CA 1.578 63.736 62.100 0.097 0.000 1.156 192 T CB -0.369 68.538 68.868 0.064 0.000 0.863 192 T HN 0.460 nan 8.240 nan 0.000 0.430 193 K N 0.444 120.895 120.400 0.085 0.000 2.097 193 K HA 0.003 4.329 4.320 0.009 0.000 0.205 193 K C 2.349 179.025 176.600 0.127 0.000 1.050 193 K CA 0.755 57.090 56.287 0.081 0.000 0.938 193 K CB -0.304 32.218 32.500 0.037 0.000 0.718 193 K HN 0.165 nan 8.250 nan 0.000 0.442 194 V N 1.473 121.477 119.914 0.148 0.000 2.295 194 V HA -0.253 3.872 4.120 0.009 0.000 0.246 194 V C 2.385 178.666 176.094 0.311 0.000 1.049 194 V CA 2.078 64.520 62.300 0.236 0.000 1.024 194 V CB -0.767 31.226 31.823 0.282 0.000 0.648 194 V HN 0.341 nan 8.190 nan 0.000 0.447 195 A N 0.034 123.008 122.820 0.258 0.000 1.902 195 A HA -0.258 4.068 4.320 0.009 0.000 0.217 195 A C 1.983 179.602 177.584 0.057 0.000 1.181 195 A CA 2.098 54.191 52.037 0.092 0.000 0.623 195 A CB -0.655 18.381 19.000 0.060 0.000 0.818 195 A HN 0.539 nan 8.150 nan 0.000 0.443 196 D N -1.813 118.643 120.400 0.094 0.000 2.117 196 D HA -0.142 4.504 4.640 0.009 0.000 0.197 196 D C 1.673 178.026 176.300 0.089 0.000 0.987 196 D CA 1.527 55.568 54.000 0.068 0.000 0.829 196 D CB -0.440 40.401 40.800 0.069 0.000 0.961 196 D HN 0.641 nan 8.370 nan 0.000 0.460 197 Y N 1.679 122.000 120.300 0.035 0.000 2.133 197 Y HA -0.170 4.393 4.550 0.021 0.000 0.287 197 Y C 2.478 178.426 175.900 0.081 0.000 1.134 197 Y CA 1.773 59.901 58.100 0.046 0.000 1.133 197 Y CB -0.071 38.427 38.460 0.062 0.000 0.987 197 Y HN -0.215 nan 8.280 nan 0.000 0.502 198 R N 0.355 120.996 120.500 0.234 0.000 2.096 198 R HA -0.210 4.135 4.340 0.009 0.000 0.240 198 R C 1.636 177.972 176.300 0.060 0.000 1.139 198 R CA 2.375 58.591 56.100 0.193 0.000 0.952 198 R CB -0.533 29.804 30.300 0.061 0.000 0.854 198 R HN 0.386 nan 8.270 nan 0.000 0.436 199 D N 0.297 120.683 120.400 -0.024 0.000 2.117 199 D HA -0.121 4.525 4.640 0.009 0.000 0.198 199 D C 0.863 177.111 176.300 -0.088 0.000 0.982 199 D CA 0.858 54.826 54.000 -0.053 0.000 0.828 199 D CB -0.599 40.164 40.800 -0.061 0.000 0.967 199 D HN 0.284 nan 8.370 nan 0.000 0.464 203 K N 0.389 120.705 120.400 -0.140 0.000 2.057 203 K HA -0.095 4.231 4.320 0.009 0.000 0.206 203 K C 1.941 178.467 176.600 -0.125 0.000 1.050 203 K CA 1.849 58.072 56.287 -0.107 0.000 0.935 203 K CB -0.139 32.305 32.500 -0.093 0.000 0.715 203 K HN 0.623 nan 8.250 nan 0.000 0.439 204 Q N -0.487 119.206 119.800 -0.178 0.000 2.187 204 Q HA -0.075 4.271 4.340 0.009 0.000 0.199 204 Q C 1.867 177.770 176.000 -0.162 0.000 0.957 204 Q CA 1.692 57.398 55.803 -0.162 0.000 0.857 204 Q CB 0.212 28.841 28.738 -0.181 0.000 0.929 204 Q HN 0.501 nan 8.270 nan 0.000 0.453 205 T N -2.488 111.928 114.554 -0.230 0.000 3.088 205 T HA -0.016 4.339 4.350 0.009 0.000 0.259 205 T C 0.497 175.150 174.700 -0.079 0.000 1.122 205 T CA 0.143 62.135 62.100 -0.180 0.000 1.095 205 T CB 0.121 68.812 68.868 -0.296 0.000 0.930 205 T HN 0.288 nan 8.240 nan 0.000 0.508 206 Q N 0.131 119.886 119.800 -0.074 0.000 2.502 206 Q HA -0.121 4.224 4.340 0.009 0.000 0.273 206 Q C -0.735 175.268 176.000 0.005 0.000 1.127 206 Q CA 0.469 56.254 55.803 -0.030 0.000 0.952 206 Q CB -2.330 26.396 28.738 -0.020 0.000 1.333 206 Q HN 0.661 nan 8.270 nan 0.000 0.494 207 I N 2.195 122.786 120.570 0.034 0.000 2.406 207 I HA 0.221 4.396 4.170 0.009 0.000 0.290 207 I C 0.620 176.820 176.117 0.138 0.000 0.999 207 I CA -1.015 60.354 61.300 0.115 0.000 1.124 207 I CB 1.160 39.301 38.000 0.235 0.000 1.289 207 I HN 0.109 nan 8.210 nan 0.000 0.441 208 N N 7.873 126.630 118.700 0.094 0.000 2.508 208 N HA 0.231 4.976 4.740 0.009 0.000 0.264 208 N C -0.700 174.865 175.510 0.091 0.000 1.216 208 N CA -0.198 52.894 53.050 0.070 0.000 0.943 208 N CB 1.181 39.685 38.487 0.029 0.000 1.113 208 N HN 0.493 nan 8.380 nan 0.000 0.447 209 L N 0.605 121.867 121.223 0.064 0.000 2.468 209 L HA 0.219 4.564 4.340 0.009 0.000 0.254 209 L C 1.380 178.264 176.870 0.023 0.000 1.171 209 L CA -0.657 54.206 54.840 0.039 0.000 0.809 209 L CB 0.485 42.543 42.059 -0.002 0.000 1.155 209 L HN 0.471 nan 8.230 nan 0.000 0.473 210 L N -0.018 121.226 121.223 0.035 0.000 2.808 210 L HA 0.064 4.409 4.340 0.009 0.000 0.246 210 L C 1.977 178.864 176.870 0.028 0.000 1.153 210 L CA 0.053 54.914 54.840 0.035 0.000 0.956 210 L CB 0.235 42.359 42.059 0.110 0.000 1.270 210 L HN 0.788 nan 8.230 nan 0.000 0.528 211 S N -0.685 115.023 115.700 0.014 0.000 2.419 211 S HA -0.120 4.356 4.470 0.009 0.000 0.233 211 S C 1.386 175.991 174.600 0.009 0.000 1.016 211 S CA 0.640 58.850 58.200 0.016 0.000 0.974 211 S CB -0.583 62.605 63.200 -0.019 0.000 0.786 211 S HN 0.537 nan 8.310 nan 0.000 0.492 215 I N 0.000 120.609 120.570 0.065 0.000 2.984 215 I HA 0.000 4.175 4.170 0.009 0.000 0.288 215 I CA 0.000 61.330 61.300 0.050 0.000 1.566 215 I CB 0.000 38.027 38.000 0.045 0.000 1.214 215 I HN 0.000 nan 8.210 nan 0.000 0.494