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 1k24_1_A DATA FIRST_RESID 5 DATA SEQUENCE QTANEFTVHT DLSSISSTRA FLKEKHKAAK HIGVRADIPF DANQGIRLEA DATA SEQUENCE GFGRSKKNII NLETDENKLG KTKNVKLPTG VPENRIDLYT GYTYTQTLSD DATA SEQUENCE SLNFRVGAGL GFESSKDSIK TTKHTLHSSR QSWLAKVHAD LLSQLGNGWY DATA SEQUENCE INPWSEVKFD LNSRYKLNTG VTNLKKDINQ KTNGWGFGLG ANIGKKLGES DATA SEQUENCE ASIEAGPFYK QRTYKESGEF SVTTKSGDVS LTIPKTSIRE YGLRVGIKF 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.986 176.000 -0.023 0.000 1.003 5 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 5 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 6 T N -1.223 113.313 114.554 -0.030 0.000 3.854 6 T HA 0.418 4.762 4.350 -0.010 0.000 0.269 6 T C -1.137 173.533 174.700 -0.050 0.000 0.650 6 T CA 0.206 62.277 62.100 -0.049 0.000 0.922 6 T CB -0.151 68.677 68.868 -0.067 0.000 1.314 6 T HN 0.733 nan 8.240 nan 0.000 0.471 7 A N 4.462 127.253 122.820 -0.047 0.000 2.332 7 A HA 0.687 5.001 4.320 -0.010 0.000 0.258 7 A C 0.654 178.185 177.584 -0.088 0.000 1.087 7 A CA -0.498 51.513 52.037 -0.043 0.000 0.802 7 A CB 0.252 19.241 19.000 -0.018 0.000 1.042 7 A HN 0.838 nan 8.150 nan 0.000 0.489 8 N N 1.561 120.206 118.700 -0.093 0.000 2.458 8 N HA 0.151 4.885 4.740 -0.010 0.000 0.258 8 N C -0.366 174.941 175.510 -0.338 0.000 1.219 8 N CA 0.480 53.379 53.050 -0.251 0.000 0.902 8 N CB 0.482 38.869 38.487 -0.167 0.000 1.076 8 N HN 0.704 nan 8.380 nan 0.000 0.455 9 E N 1.288 121.181 120.200 -0.511 0.000 2.234 9 E HA 0.472 4.816 4.350 -0.010 0.000 0.266 9 E C -1.242 175.050 176.600 -0.513 0.000 0.877 9 E CA -0.665 55.527 56.400 -0.348 0.000 0.758 9 E CB 1.118 30.720 29.700 -0.164 0.000 1.170 9 E HN 0.272 nan 8.360 nan 0.000 0.415 10 F N 1.054 121.065 119.950 0.102 0.000 2.493 10 F HA 0.413 4.934 4.527 -0.011 0.000 0.329 10 F C -0.102 175.817 175.800 0.199 0.000 1.126 10 F CA -0.682 57.393 58.000 0.124 0.000 0.937 10 F CB 2.575 41.639 39.000 0.106 0.000 1.146 10 F HN 0.290 nan 8.300 nan 0.000 0.442 11 T N 3.185 117.914 114.554 0.292 0.000 2.848 11 T HA 0.582 4.926 4.350 -0.010 0.000 0.285 11 T C -0.783 174.058 174.700 0.234 0.000 0.995 11 T CA -0.743 61.489 62.100 0.220 0.000 0.970 11 T CB 1.596 70.520 68.868 0.094 0.000 0.976 11 T HN 0.457 nan 8.240 nan 0.000 0.441 12 V N 1.838 121.899 119.914 0.245 0.000 2.513 12 V HA 0.836 4.950 4.120 -0.010 0.000 0.299 12 V C -0.518 175.672 176.094 0.160 0.000 1.035 12 V CA -0.778 61.631 62.300 0.182 0.000 0.889 12 V CB 1.516 33.450 31.823 0.185 0.000 0.988 12 V HN 1.076 nan 8.190 nan 0.000 0.440 13 H N 1.278 120.363 119.070 0.023 0.000 2.946 13 H HA 0.746 5.296 4.556 -0.010 0.000 0.365 13 H C -1.501 173.833 175.328 0.009 0.000 1.197 13 H CA -0.672 55.383 56.048 0.012 0.000 1.131 13 H CB 2.322 32.074 29.762 -0.017 0.000 1.849 13 H HN 0.638 nan 8.280 nan 0.000 0.555 14 T N 2.286 116.849 114.554 0.016 0.000 2.971 14 T HA 0.275 4.619 4.350 -0.010 0.000 0.304 14 T C -1.230 173.595 174.700 0.208 0.000 1.038 14 T CA -0.811 61.288 62.100 -0.002 0.000 1.007 14 T CB 1.492 70.376 68.868 0.027 0.000 1.055 14 T HN 0.557 nan 8.240 nan 0.000 0.451 15 D N 2.222 122.774 120.400 0.253 0.000 2.340 15 D HA 0.526 5.160 4.640 -0.010 0.000 0.240 15 D C -0.899 175.558 176.300 0.261 0.000 1.001 15 D CA -0.691 53.520 54.000 0.352 0.000 0.888 15 D CB 2.837 43.943 40.800 0.510 0.000 1.310 15 D HN 0.282 nan 8.370 nan 0.000 0.474 16 L N 0.971 122.339 121.223 0.242 0.000 2.349 16 L HA 0.482 4.816 4.340 -0.010 0.000 0.278 16 L C -0.819 176.130 176.870 0.132 0.000 0.996 16 L CA -0.027 54.906 54.840 0.154 0.000 0.825 16 L CB 1.510 43.633 42.059 0.107 0.000 1.243 16 L HN 0.537 nan 8.230 nan 0.000 0.412 17 S N 2.153 117.915 115.700 0.103 0.000 2.618 17 S HA 0.733 5.197 4.470 -0.010 0.000 0.277 17 S C -0.801 173.825 174.600 0.043 0.000 1.138 17 S CA -0.686 57.540 58.200 0.043 0.000 0.844 17 S CB 1.484 64.706 63.200 0.037 0.000 1.127 17 S HN 0.776 nan 8.310 nan 0.000 0.474 18 S N 0.841 116.568 115.700 0.044 0.000 2.442 18 S HA 0.678 5.142 4.470 -0.010 0.000 0.297 18 S C -0.707 173.961 174.600 0.113 0.000 1.131 18 S CA -0.793 57.459 58.200 0.087 0.000 1.092 18 S CB -0.186 63.062 63.200 0.081 0.000 0.998 18 S HN 0.733 nan 8.310 nan 0.000 0.478 19 I N 4.314 124.942 120.570 0.096 0.000 2.569 19 I HA 0.697 4.862 4.170 -0.010 0.000 0.296 19 I C -0.764 175.385 176.117 0.054 0.000 1.028 19 I CA -0.173 61.156 61.300 0.048 0.000 1.082 19 I CB 2.088 40.089 38.000 0.002 0.000 1.264 19 I HN 0.811 nan 8.210 nan 0.000 0.429 20 S N 4.154 119.858 115.700 0.008 0.000 2.588 20 S HA 0.645 5.109 4.470 -0.010 0.000 0.275 20 S C -0.620 173.943 174.600 -0.060 0.000 1.130 20 S CA -0.637 57.526 58.200 -0.062 0.000 0.855 20 S CB 1.781 64.883 63.200 -0.163 0.000 1.116 20 S HN 0.654 nan 8.310 nan 0.000 0.472 21 S N 0.155 115.816 115.700 -0.065 0.000 3.362 21 S HA 0.767 5.231 4.470 -0.010 0.000 0.235 21 S C -0.671 173.913 174.600 -0.026 0.000 1.026 21 S CA -0.056 58.124 58.200 -0.033 0.000 1.257 21 S CB 0.590 63.782 63.200 -0.013 0.000 1.187 21 S HN 1.097 nan 8.310 nan 0.000 0.660 22 T N 1.465 116.016 114.554 -0.004 0.000 3.317 22 T HA 0.541 4.885 4.350 -0.010 0.000 0.361 22 T C -0.668 174.041 174.700 0.016 0.000 1.499 22 T CA -0.482 61.623 62.100 0.008 0.000 1.529 22 T CB 0.232 69.114 68.868 0.022 0.000 0.997 22 T HN 0.360 nan 8.240 nan 0.000 0.624 23 R N 0.973 121.480 120.500 0.012 0.000 2.428 23 R HA 0.729 5.064 4.340 -0.010 0.000 0.294 23 R C 0.827 177.160 176.300 0.056 0.000 1.000 23 R CA -0.438 55.683 56.100 0.035 0.000 0.960 23 R CB 1.011 31.330 30.300 0.032 0.000 1.076 23 R HN 0.582 nan 8.270 nan 0.000 0.475 24 A N 2.680 125.556 122.820 0.094 0.000 2.535 24 A HA 0.241 4.555 4.320 -0.010 0.000 0.273 24 A C -0.498 177.224 177.584 0.230 0.000 1.267 24 A CA 0.020 52.130 52.037 0.121 0.000 0.940 24 A CB 0.192 19.256 19.000 0.107 0.000 1.101 24 A HN 0.547 nan 8.150 nan 0.000 0.521 25 F N 1.096 121.045 119.950 -0.002 0.000 2.769 25 F HA 0.340 4.861 4.527 -0.010 0.000 0.358 25 F C 0.275 176.075 175.800 -0.000 0.000 1.285 25 F CA -1.569 56.431 58.000 -0.000 0.000 1.199 25 F CB 0.911 39.911 39.000 0.000 0.000 1.558 25 F HN -0.007 nan 8.300 nan 0.000 0.583 26 L N 1.397 122.552 121.223 -0.113 0.000 4.571 26 L HA -0.330 4.004 4.340 -0.010 0.000 0.543 26 L C 1.088 177.945 176.870 -0.021 0.000 0.906 26 L CA 1.082 55.867 54.840 -0.091 0.000 0.931 26 L CB -2.560 39.399 42.059 -0.167 0.000 1.866 26 L HN 0.533 nan 8.230 nan 0.000 1.040 27 K N 0.690 121.109 120.400 0.031 0.000 2.230 27 K HA 0.070 4.384 4.320 -0.010 0.000 0.253 27 K C 0.736 177.348 176.600 0.021 0.000 1.008 27 K CA -0.429 55.885 56.287 0.045 0.000 0.910 27 K CB 0.573 33.114 32.500 0.069 0.000 0.994 27 K HN 0.091 nan 8.250 nan 0.000 0.495 28 E N 1.655 121.873 120.200 0.029 0.000 2.366 28 E HA -0.023 4.321 4.350 -0.010 0.000 0.266 28 E C -0.479 176.118 176.600 -0.005 0.000 1.015 28 E CA 0.797 57.217 56.400 0.033 0.000 0.906 28 E CB 0.809 30.538 29.700 0.047 0.000 0.979 28 E HN 0.461 nan 8.360 nan 0.000 0.443 29 K N 2.506 122.860 120.400 -0.077 0.000 2.370 29 K HA 0.120 4.434 4.320 -0.010 0.000 0.194 29 K C -0.225 176.241 176.600 -0.225 0.000 1.070 29 K CA -0.021 56.152 56.287 -0.190 0.000 0.998 29 K CB 0.198 32.499 32.500 -0.332 0.000 0.911 29 K HN 0.563 nan 8.250 nan 0.000 0.533 30 H N 1.124 120.207 119.070 0.022 0.000 2.582 30 H HA 0.270 4.820 4.556 -0.010 0.000 0.345 30 H C -0.694 174.643 175.328 0.016 0.000 1.104 30 H CA 0.028 56.089 56.048 0.021 0.000 1.390 30 H CB 0.937 30.710 29.762 0.018 0.000 1.461 30 H HN -0.189 nan 8.280 nan 0.000 0.551 31 K N 1.317 121.791 120.400 0.123 0.000 2.427 31 K HA 0.607 4.921 4.320 -0.010 0.000 0.252 31 K C -0.885 175.755 176.600 0.068 0.000 0.931 31 K CA -1.040 55.291 56.287 0.073 0.000 0.793 31 K CB 2.556 35.078 32.500 0.037 0.000 1.211 31 K HN 0.699 nan 8.250 nan 0.000 0.426 32 A N 1.697 124.548 122.820 0.052 0.000 2.440 32 A HA 0.602 4.916 4.320 -0.010 0.000 0.251 32 A C -0.476 177.131 177.584 0.038 0.000 1.089 32 A CA 0.007 52.071 52.037 0.044 0.000 0.779 32 A CB 0.272 19.294 19.000 0.036 0.000 1.022 32 A HN 0.714 nan 8.150 nan 0.000 0.492 33 A N 2.345 125.193 122.820 0.046 0.000 2.454 33 A HA 0.806 5.120 4.320 -0.010 0.000 0.302 33 A C -0.388 177.238 177.584 0.071 0.000 1.079 33 A CA -0.679 51.384 52.037 0.043 0.000 0.731 33 A CB 1.394 20.415 19.000 0.036 0.000 1.299 33 A HN 0.970 nan 8.150 nan 0.000 0.413 34 K N 0.829 121.268 120.400 0.066 0.000 2.469 34 K HA 0.575 4.889 4.320 -0.010 0.000 0.254 34 K C -1.676 174.994 176.600 0.115 0.000 0.939 34 K CA -0.562 55.783 56.287 0.097 0.000 0.812 34 K CB 1.735 34.277 32.500 0.070 0.000 1.301 34 K HN 0.965 nan 8.250 nan 0.000 0.433 35 H N 4.143 123.222 119.070 0.014 0.000 2.894 35 H HA 0.465 5.015 4.556 -0.010 0.000 0.367 35 H C -1.323 173.962 175.328 -0.071 0.000 1.144 35 H CA -0.782 55.248 56.048 -0.030 0.000 1.180 35 H CB 1.362 31.128 29.762 0.006 0.000 1.758 35 H HN 0.687 nan 8.280 nan 0.000 0.541 36 I N 1.111 121.324 120.570 -0.595 0.000 2.689 36 I HA 0.836 5.000 4.170 -0.010 0.000 0.299 36 I C -0.506 175.112 176.117 -0.833 0.000 1.059 36 I CA -0.880 60.080 61.300 -0.568 0.000 1.055 36 I CB 2.405 40.265 38.000 -0.233 0.000 1.243 36 I HN 0.611 nan 8.210 nan 0.000 0.425 37 G N 2.867 111.181 108.800 -0.810 0.000 2.692 37 G HA2 0.616 4.570 3.960 -0.010 0.000 0.291 37 G HA3 0.616 4.570 3.960 -0.010 0.000 0.291 37 G C -2.099 172.737 174.900 -0.107 0.000 1.423 37 G CA -0.786 44.074 45.100 -0.401 0.000 0.843 37 G HN 0.711 nan 8.290 nan 0.000 0.486 38 V N 0.018 119.954 119.914 0.037 0.000 2.841 38 V HA 0.910 5.024 4.120 -0.010 0.000 0.310 38 V C -0.764 175.403 176.094 0.121 0.000 1.090 38 V CA -1.042 61.316 62.300 0.098 0.000 0.930 38 V CB 1.972 33.836 31.823 0.069 0.000 1.014 38 V HN 0.975 nan 8.190 nan 0.000 0.425 39 R N 4.686 125.264 120.500 0.130 0.000 2.628 39 R HA 0.862 5.196 4.340 -0.010 0.000 0.288 39 R C -1.204 175.163 176.300 0.111 0.000 0.980 39 R CA -0.220 55.930 56.100 0.082 0.000 0.891 39 R CB 2.040 32.335 30.300 -0.009 0.000 1.188 39 R HN 0.947 nan 8.270 nan 0.000 0.450 40 A N 3.632 126.500 122.820 0.080 0.000 2.319 40 A HA 0.388 4.702 4.320 -0.010 0.000 0.310 40 A C -1.356 176.158 177.584 -0.118 0.000 1.152 40 A CA -0.765 51.257 52.037 -0.026 0.000 0.783 40 A CB 1.268 20.366 19.000 0.163 0.000 1.184 40 A HN 0.732 nan 8.150 nan 0.000 0.474 41 D N 2.806 123.057 120.400 -0.248 0.000 2.392 41 D HA 0.388 5.022 4.640 -0.010 0.000 0.228 41 D C -0.664 175.510 176.300 -0.210 0.000 1.074 41 D CA 0.044 53.948 54.000 -0.160 0.000 0.838 41 D CB 1.365 42.084 40.800 -0.136 0.000 1.067 41 D HN 0.265 nan 8.370 nan 0.000 0.511 42 I N 4.590 125.104 120.570 -0.093 0.000 2.390 42 I HA 0.264 4.428 4.170 -0.010 0.000 0.283 42 I C -2.355 173.783 176.117 0.035 0.000 1.016 42 I CA -2.709 58.564 61.300 -0.044 0.000 1.151 42 I CB 1.026 39.045 38.000 0.031 0.000 1.293 42 I HN -0.106 nan 8.210 nan 0.000 0.458 43 P HA 0.239 nan 4.420 nan 0.000 0.275 43 P C 0.162 177.496 177.300 0.057 0.000 1.228 43 P CA 0.015 63.078 63.100 -0.062 0.000 0.786 43 P CB 0.482 32.125 31.700 -0.096 0.000 0.927 44 F N -0.736 119.217 119.950 0.004 0.000 2.778 44 F HA 0.435 4.959 4.527 -0.005 0.000 0.314 44 F C 0.748 176.553 175.800 0.007 0.000 1.073 44 F CA 0.201 58.210 58.000 0.016 0.000 1.218 44 F CB 0.021 39.046 39.000 0.042 0.000 1.037 44 F HN 0.040 nan 8.300 nan 0.000 0.594 45 D N 0.650 120.901 120.400 -0.247 0.000 2.500 45 D HA 0.294 4.928 4.640 -0.010 0.000 0.217 45 D C 1.391 177.597 176.300 -0.157 0.000 1.159 45 D CA 0.893 54.825 54.000 -0.113 0.000 0.828 45 D CB 1.188 41.913 40.800 -0.125 0.000 1.039 45 D HN 0.274 nan 8.370 nan 0.000 0.512 46 A N 1.196 123.887 122.820 -0.214 0.000 2.899 46 A HA -0.254 4.060 4.320 -0.010 0.000 0.257 46 A C 1.155 178.591 177.584 -0.246 0.000 1.335 46 A CA 1.349 53.275 52.037 -0.185 0.000 0.924 46 A CB -1.853 17.083 19.000 -0.106 0.000 1.105 46 A HN 0.312 nan 8.150 nan 0.000 0.765 47 N N -1.454 117.027 118.700 -0.364 0.000 2.325 47 N HA 0.086 4.820 4.740 -0.010 0.000 0.220 47 N C 0.294 175.340 175.510 -0.774 0.000 1.176 47 N CA 0.477 53.169 53.050 -0.596 0.000 0.861 47 N CB 0.342 38.464 38.487 -0.608 0.000 1.230 47 N HN 0.800 nan 8.380 nan 0.000 0.479 48 Q N -0.111 119.333 119.800 -0.594 0.000 2.306 48 Q HA 0.701 5.035 4.340 -0.010 0.000 0.265 48 Q C -0.401 175.097 176.000 -0.837 0.000 1.022 48 Q CA -0.818 54.609 55.803 -0.626 0.000 0.853 48 Q CB 2.664 31.022 28.738 -0.634 0.000 1.327 48 Q HN 0.106 nan 8.270 nan 0.000 0.449 49 G N 0.981 109.481 108.800 -0.500 0.000 2.708 49 G HA2 0.602 4.556 3.960 -0.010 0.000 0.289 49 G HA3 0.602 4.556 3.960 -0.010 0.000 0.289 49 G C -1.338 173.727 174.900 0.276 0.000 1.416 49 G CA -0.457 44.536 45.100 -0.178 0.000 0.829 49 G HN 0.375 nan 8.290 nan 0.000 0.480 50 I N 0.277 121.034 120.570 0.311 0.000 2.493 50 I HA 0.548 4.713 4.170 -0.010 0.000 0.298 50 I C 0.045 176.221 176.117 0.098 0.000 0.998 50 I CA -0.720 60.698 61.300 0.197 0.000 1.137 50 I CB 1.901 39.983 38.000 0.136 0.000 1.310 50 I HN 0.591 nan 8.210 nan 0.000 0.445 51 R N 6.400 126.953 120.500 0.088 0.000 2.534 51 R HA 0.766 5.100 4.340 -0.010 0.000 0.301 51 R C -1.959 174.408 176.300 0.112 0.000 0.961 51 R CA -0.540 55.632 56.100 0.120 0.000 0.871 51 R CB 1.520 31.957 30.300 0.229 0.000 1.170 51 R HN 0.594 nan 8.270 nan 0.000 0.446 52 L N 3.204 124.489 121.223 0.102 0.000 2.386 52 L HA 0.586 4.920 4.340 -0.010 0.000 0.271 52 L C -0.587 176.375 176.870 0.152 0.000 0.993 52 L CA -0.803 54.101 54.840 0.107 0.000 0.819 52 L CB 2.355 44.455 42.059 0.068 0.000 1.294 52 L HN 0.688 nan 8.230 nan 0.000 0.414 53 E N 1.488 121.807 120.200 0.197 0.000 2.367 53 E HA 0.832 5.176 4.350 -0.010 0.000 0.273 53 E C -1.320 175.363 176.600 0.140 0.000 0.903 53 E CA -0.908 55.584 56.400 0.152 0.000 0.764 53 E CB 2.933 32.706 29.700 0.121 0.000 1.252 53 E HN 0.644 nan 8.360 nan 0.000 0.446 54 A N 0.997 123.883 122.820 0.110 0.000 2.515 54 A HA 0.920 5.234 4.320 -0.010 0.000 0.298 54 A C -0.755 176.878 177.584 0.082 0.000 1.059 54 A CA -0.257 51.839 52.037 0.098 0.000 0.698 54 A CB 2.083 21.122 19.000 0.066 0.000 1.289 54 A HN 0.608 nan 8.150 nan 0.000 0.404 55 G N -0.680 108.182 108.800 0.104 0.000 2.698 55 G HA2 0.673 4.627 3.960 -0.010 0.000 0.293 55 G HA3 0.673 4.627 3.960 -0.010 0.000 0.293 55 G C -1.895 173.086 174.900 0.136 0.000 1.437 55 G CA -0.452 44.673 45.100 0.042 0.000 0.852 55 G HN 1.447 nan 8.290 nan 0.000 0.499 56 F N 0.709 120.520 119.950 -0.231 0.000 2.588 56 F HA 0.698 5.219 4.527 -0.011 0.000 0.318 56 F C -0.033 175.758 175.800 -0.016 0.000 1.155 56 F CA -0.299 57.659 58.000 -0.070 0.000 0.967 56 F CB 2.086 41.032 39.000 -0.089 0.000 1.236 56 F HN 0.834 nan 8.300 nan 0.000 0.455 57 G N 5.222 113.658 108.800 -0.606 0.000 2.563 57 G HA2 0.774 4.728 3.960 -0.010 0.000 0.302 57 G HA3 0.774 4.728 3.960 -0.010 0.000 0.302 57 G C -1.818 172.721 174.900 -0.601 0.000 1.301 57 G CA -0.979 43.921 45.100 -0.334 0.000 0.965 57 G HN 0.704 nan 8.290 nan 0.000 0.480 58 R N -0.342 119.975 120.500 -0.305 0.000 2.707 58 R HA 0.696 5.030 4.340 -0.010 0.000 0.272 58 R C -1.031 175.223 176.300 -0.076 0.000 1.011 58 R CA -0.794 55.183 56.100 -0.206 0.000 0.893 58 R CB 2.447 32.666 30.300 -0.135 0.000 1.233 58 R HN 0.783 nan 8.270 nan 0.000 0.464 59 S N 0.581 116.251 115.700 -0.051 0.000 2.549 59 S HA 0.454 4.918 4.470 -0.010 0.000 0.280 59 S C -0.905 173.691 174.600 -0.006 0.000 1.109 59 S CA -1.066 57.124 58.200 -0.016 0.000 0.905 59 S CB 2.519 65.710 63.200 -0.016 0.000 1.081 59 S HN 0.519 nan 8.310 nan 0.000 0.477 60 K N 1.259 121.664 120.400 0.007 0.000 2.218 60 K HA 0.324 4.638 4.320 -0.010 0.000 0.276 60 K C -0.475 176.129 176.600 0.007 0.000 1.022 60 K CA -0.427 55.866 56.287 0.010 0.000 0.946 60 K CB 0.707 33.217 32.500 0.017 0.000 1.000 60 K HN 0.634 nan 8.250 nan 0.000 0.468 61 K N 3.110 123.512 120.400 0.004 0.000 2.182 61 K HA 0.216 4.530 4.320 -0.010 0.000 0.262 61 K C -1.246 175.356 176.600 0.003 0.000 0.957 61 K CA -0.818 55.469 56.287 -0.000 0.000 0.842 61 K CB 0.827 33.321 32.500 -0.011 0.000 1.099 61 K HN 0.760 nan 8.250 nan 0.000 0.438 62 N N 3.914 122.616 118.700 0.005 0.000 2.400 62 N HA 0.235 4.969 4.740 -0.010 0.000 0.288 62 N C -0.251 175.260 175.510 0.003 0.000 1.024 62 N CA -0.717 52.337 53.050 0.006 0.000 0.894 62 N CB 0.960 39.453 38.487 0.011 0.000 1.173 62 N HN 0.357 nan 8.380 nan 0.000 0.487 63 I N 2.026 122.597 120.570 0.001 0.000 2.752 63 I HA 0.001 4.165 4.170 -0.010 0.000 0.286 63 I C 0.327 176.445 176.117 0.002 0.000 1.180 63 I CA 0.400 61.699 61.300 -0.002 0.000 1.404 63 I CB -0.769 37.230 38.000 -0.001 0.000 1.389 63 I HN 0.730 nan 8.210 nan 0.000 0.549 64 I N 6.891 127.461 120.570 -0.000 0.000 2.468 64 I HA 0.335 4.499 4.170 -0.010 0.000 0.285 64 I C -0.350 175.767 176.117 -0.000 0.000 1.039 64 I CA -0.563 60.739 61.300 0.003 0.000 1.074 64 I CB 1.374 39.378 38.000 0.008 0.000 1.228 64 I HN 0.445 nan 8.210 nan 0.000 0.436 65 N N 5.431 124.131 118.700 -0.000 0.000 2.483 65 N HA 0.677 5.411 4.740 -0.010 0.000 0.269 65 N C -1.500 174.008 175.510 -0.004 0.000 1.209 65 N CA 0.047 53.096 53.050 -0.002 0.000 0.969 65 N CB 1.004 39.489 38.487 -0.003 0.000 1.173 65 N HN 0.503 nan 8.380 nan 0.000 0.475 66 L N 0.844 122.065 121.223 -0.004 0.000 2.422 66 L HA 0.366 4.700 4.340 -0.010 0.000 0.264 66 L C -0.515 176.352 176.870 -0.004 0.000 0.984 66 L CA -0.484 54.352 54.840 -0.007 0.000 0.819 66 L CB 2.223 44.279 42.059 -0.006 0.000 1.330 66 L HN 0.464 nan 8.230 nan 0.000 0.410 67 E N 2.688 122.882 120.200 -0.010 0.000 1.986 67 E HA 0.485 4.830 4.350 -0.010 0.000 0.264 67 E C -0.898 175.700 176.600 -0.004 0.000 1.023 67 E CA -0.149 56.246 56.400 -0.007 0.000 0.834 67 E CB 0.930 30.624 29.700 -0.011 0.000 1.111 67 E HN 0.694 nan 8.360 nan 0.000 0.417 68 T N -0.554 114.006 114.554 0.011 0.000 2.840 68 T HA 0.368 4.712 4.350 -0.010 0.000 0.317 68 T C -0.815 173.915 174.700 0.049 0.000 1.401 68 T CA -1.064 61.048 62.100 0.019 0.000 1.028 68 T CB 2.324 71.200 68.868 0.013 0.000 1.317 68 T HN -0.023 nan 8.240 nan 0.000 0.495 69 D N 0.403 120.834 120.400 0.052 0.000 2.350 69 D HA 0.402 5.036 4.640 -0.010 0.000 0.238 69 D C 0.821 177.162 176.300 0.068 0.000 0.989 69 D CA -0.219 53.835 54.000 0.090 0.000 0.921 69 D CB 1.661 42.511 40.800 0.082 0.000 1.297 69 D HN 0.859 nan 8.370 nan 0.000 0.490 70 E N 0.599 120.840 120.200 0.068 0.000 4.074 70 E HA -0.355 3.989 4.350 -0.010 0.000 0.282 70 E C -0.421 176.194 176.600 0.025 0.000 0.675 70 E CA 1.113 57.521 56.400 0.014 0.000 1.151 70 E CB -0.912 28.799 29.700 0.018 0.000 1.639 70 E HN 0.553 nan 8.360 nan 0.000 0.409 71 N N 0.348 119.074 118.700 0.044 0.000 3.251 71 N HA -0.054 4.680 4.740 -0.010 0.000 0.258 71 N C -1.255 174.268 175.510 0.021 0.000 1.076 71 N CA 1.354 54.428 53.050 0.040 0.000 0.671 71 N CB -0.511 38.006 38.487 0.050 0.000 1.089 71 N HN 0.333 nan 8.380 nan 0.000 0.583 72 K N 0.841 121.248 120.400 0.011 0.000 2.385 72 K HA 0.270 4.584 4.320 -0.010 0.000 0.341 72 K C -1.315 175.282 176.600 -0.003 0.000 1.328 72 K CA -0.312 55.971 56.287 -0.007 0.000 1.154 72 K CB 0.299 32.787 32.500 -0.020 0.000 1.409 72 K HN 0.197 nan 8.250 nan 0.000 0.464 73 L N 1.731 122.949 121.223 -0.008 0.000 2.448 73 L HA 0.500 4.834 4.340 -0.010 0.000 0.258 73 L C 1.608 178.472 176.870 -0.010 0.000 1.104 73 L CA 1.044 55.881 54.840 -0.005 0.000 0.800 73 L CB 0.945 42.999 42.059 -0.008 0.000 1.241 73 L HN 0.897 nan 8.230 nan 0.000 0.472 74 G N 1.343 110.140 108.800 -0.006 0.000 3.854 74 G HA2 -0.314 3.640 3.960 -0.010 0.000 0.225 74 G HA3 -0.314 3.640 3.960 -0.010 0.000 0.225 74 G C 0.697 175.591 174.900 -0.011 0.000 1.042 74 G CA 1.210 46.306 45.100 -0.007 0.000 0.662 74 G HN 0.594 nan 8.290 nan 0.000 0.742 75 K N -0.828 119.562 120.400 -0.016 0.000 2.501 75 K HA 0.415 4.729 4.320 -0.010 0.000 0.252 75 K C -1.201 175.384 176.600 -0.024 0.000 0.934 75 K CA -0.570 55.706 56.287 -0.018 0.000 0.797 75 K CB 1.509 33.998 32.500 -0.018 0.000 1.270 75 K HN -0.037 nan 8.250 nan 0.000 0.431 76 T N 3.039 117.578 114.554 -0.025 0.000 2.845 76 T HA 0.309 4.653 4.350 -0.010 0.000 0.288 76 T C 0.050 174.732 174.700 -0.030 0.000 0.980 76 T CA -0.174 61.907 62.100 -0.031 0.000 1.071 76 T CB 1.446 70.294 68.868 -0.034 0.000 0.941 76 T HN 0.758 nan 8.240 nan 0.000 0.487 77 K N 1.934 122.313 120.400 -0.035 0.000 2.906 77 K HA 0.094 4.408 4.320 -0.010 0.000 0.253 77 K C -1.198 175.380 176.600 -0.036 0.000 2.741 77 K CA 0.058 56.326 56.287 -0.031 0.000 1.527 77 K CB 0.061 32.546 32.500 -0.026 0.000 2.983 77 K HN 0.781 nan 8.250 nan 0.000 0.405 78 N N -0.578 118.095 118.700 -0.044 0.000 3.392 78 N HA 0.364 5.098 4.740 -0.010 0.000 0.223 78 N C -1.945 173.524 175.510 -0.068 0.000 1.137 78 N CA -0.477 52.544 53.050 -0.049 0.000 0.991 78 N CB 2.083 40.548 38.487 -0.037 0.000 1.602 78 N HN 0.029 nan 8.380 nan 0.000 0.702 79 V N 2.447 122.324 119.914 -0.062 0.000 4.414 79 V HA 0.409 4.523 4.120 -0.010 0.000 0.281 79 V C -1.175 174.890 176.094 -0.048 0.000 0.943 79 V CA -0.207 62.049 62.300 -0.074 0.000 1.430 79 V CB 0.613 32.372 31.823 -0.108 0.000 0.637 79 V HN 0.923 nan 8.190 nan 0.000 0.476 80 K N 2.989 123.368 120.400 -0.035 0.000 2.501 80 K HA 0.453 4.767 4.320 -0.010 0.000 0.305 80 K C -1.472 175.122 176.600 -0.010 0.000 2.273 80 K CA 0.000 56.280 56.287 -0.012 0.000 1.183 80 K CB 0.187 32.693 32.500 0.009 0.000 3.258 80 K HN 0.298 nan 8.250 nan 0.000 0.834 81 L N 4.321 125.541 121.223 -0.004 0.000 2.366 81 L HA 0.457 4.791 4.340 -0.010 0.000 0.266 81 L C -2.391 174.491 176.870 0.019 0.000 1.010 81 L CA -1.634 53.214 54.840 0.012 0.000 0.879 81 L CB 0.436 42.487 42.059 -0.014 0.000 1.228 81 L HN 0.181 nan 8.230 nan 0.000 0.439 82 P HA 0.149 nan 4.420 nan 0.000 0.261 82 P C 0.094 177.470 177.300 0.127 0.000 1.183 82 P CA 0.640 63.793 63.100 0.088 0.000 0.761 82 P CB 0.590 32.353 31.700 0.105 0.000 0.785 83 T N 0.056 114.650 114.554 0.068 0.000 2.787 83 T HA 0.845 5.189 4.350 -0.010 0.000 0.297 83 T C -0.112 174.615 174.700 0.045 0.000 1.221 83 T CA -0.225 61.918 62.100 0.072 0.000 1.006 83 T CB 2.029 70.898 68.868 0.002 0.000 1.328 83 T HN 0.646 nan 8.240 nan 0.000 0.509 84 G N -0.470 108.355 108.800 0.041 0.000 2.278 84 G HA2 0.328 4.282 3.960 -0.010 0.000 0.265 84 G HA3 0.328 4.282 3.960 -0.010 0.000 0.265 84 G C -1.295 173.618 174.900 0.021 0.000 1.329 84 G CA -0.339 44.777 45.100 0.026 0.000 1.017 84 G HN 1.275 nan 8.290 nan 0.000 0.472 85 V N 2.940 122.857 119.914 0.006 0.000 2.572 85 V HA 0.409 4.523 4.120 -0.010 0.000 0.291 85 V C -1.538 174.549 176.094 -0.013 0.000 1.039 85 V CA -0.466 61.832 62.300 -0.004 0.000 1.055 85 V CB 1.024 32.842 31.823 -0.009 0.000 0.969 85 V HN 0.589 nan 8.190 nan 0.000 0.482 86 P HA 0.174 nan 4.420 nan 0.000 0.275 86 P C 0.617 177.889 177.300 -0.046 0.000 1.228 86 P CA -0.273 62.803 63.100 -0.041 0.000 0.786 86 P CB 0.928 32.595 31.700 -0.056 0.000 0.927 87 E N 1.331 121.505 120.200 -0.043 0.000 2.112 87 E HA -0.061 4.283 4.350 -0.010 0.000 0.190 87 E C -0.069 176.490 176.600 -0.068 0.000 0.979 87 E CA 0.782 57.159 56.400 -0.039 0.000 0.814 87 E CB 0.207 29.894 29.700 -0.021 0.000 0.762 87 E HN 0.403 nan 8.360 nan 0.000 0.460 88 N N -0.246 118.406 118.700 -0.081 0.000 2.331 88 N HA 0.264 4.998 4.740 -0.010 0.000 0.280 88 N C -1.409 174.015 175.510 -0.143 0.000 1.155 88 N CA -0.545 52.414 53.050 -0.151 0.000 0.822 88 N CB 1.982 40.454 38.487 -0.024 0.000 1.619 88 N HN 0.072 nan 8.380 nan 0.000 0.476 89 R N -0.281 120.078 120.500 -0.237 0.000 2.566 89 R HA 0.635 4.969 4.340 -0.010 0.000 0.271 89 R C -1.394 174.860 176.300 -0.075 0.000 1.071 89 R CA -0.850 55.170 56.100 -0.132 0.000 0.915 89 R CB 1.164 31.390 30.300 -0.124 0.000 1.228 89 R HN 0.505 nan 8.270 nan 0.000 0.449 90 I N -0.121 120.460 120.570 0.019 0.000 2.740 90 I HA 0.605 4.769 4.170 -0.010 0.000 0.303 90 I C -1.370 174.768 176.117 0.034 0.000 1.044 90 I CA -0.403 60.965 61.300 0.113 0.000 1.064 90 I CB 2.435 40.560 38.000 0.209 0.000 1.249 90 I HN 0.770 nan 8.210 nan 0.000 0.433 91 D N 6.063 126.517 120.400 0.090 0.000 2.819 91 D HA 0.531 5.165 4.640 -0.010 0.000 0.232 91 D C -1.362 175.007 176.300 0.116 0.000 1.160 91 D CA -0.473 53.559 54.000 0.054 0.000 0.858 91 D CB 2.294 43.124 40.800 0.050 0.000 1.610 91 D HN 0.652 nan 8.370 nan 0.000 0.481 92 L N 0.914 122.214 121.223 0.129 0.000 2.371 92 L HA 0.620 4.954 4.340 -0.010 0.000 0.262 92 L C -1.525 175.472 176.870 0.212 0.000 1.006 92 L CA -1.080 53.854 54.840 0.156 0.000 0.818 92 L CB 2.523 44.667 42.059 0.142 0.000 1.354 92 L HN 0.540 nan 8.230 nan 0.000 0.415 93 Y N 1.001 121.334 120.300 0.053 0.000 2.482 93 Y HA 0.568 5.115 4.550 -0.005 0.000 0.334 93 Y C -1.048 174.875 175.900 0.038 0.000 1.091 93 Y CA -0.562 57.568 58.100 0.050 0.000 1.027 93 Y CB 2.182 40.659 38.460 0.027 0.000 1.306 93 Y HN 0.592 nan 8.280 nan 0.000 0.446 94 T N 2.110 116.222 114.554 -0.737 0.000 2.921 94 T HA 0.913 5.257 4.350 -0.010 0.000 0.297 94 T C -0.519 173.592 174.700 -0.982 0.000 1.013 94 T CA -0.161 61.549 62.100 -0.650 0.000 0.990 94 T CB 1.460 70.144 68.868 -0.306 0.000 1.023 94 T HN 1.247 nan 8.240 nan 0.000 0.447 95 G N 1.154 109.553 108.800 -0.669 0.000 2.645 95 G HA2 0.614 4.569 3.960 -0.010 0.000 0.292 95 G HA3 0.614 4.569 3.960 -0.010 0.000 0.292 95 G C -2.139 172.636 174.900 -0.208 0.000 1.415 95 G CA -0.985 43.891 45.100 -0.373 0.000 0.785 95 G HN 0.685 nan 8.290 nan 0.000 0.483 96 Y N -0.144 120.240 120.300 0.140 0.000 2.457 96 Y HA 0.665 5.206 4.550 -0.016 0.000 0.333 96 Y C 0.912 176.912 175.900 0.167 0.000 1.119 96 Y CA -0.283 57.922 58.100 0.176 0.000 1.143 96 Y CB 2.700 41.260 38.460 0.167 0.000 1.230 96 Y HN 0.686 nan 8.280 nan 0.000 0.469 97 T N -1.375 113.369 114.554 0.316 0.000 2.906 97 T HA 0.572 4.916 4.350 -0.010 0.000 0.295 97 T C -1.850 172.921 174.700 0.118 0.000 1.075 97 T CA -0.901 61.306 62.100 0.178 0.000 1.005 97 T CB 1.913 70.872 68.868 0.151 0.000 1.136 97 T HN 0.551 nan 8.240 nan 0.000 0.498 98 Y N 0.113 120.373 120.300 -0.066 0.000 2.421 98 Y HA 0.569 5.113 4.550 -0.011 0.000 0.339 98 Y C -0.885 174.928 175.900 -0.145 0.000 0.996 98 Y CA -0.375 57.656 58.100 -0.114 0.000 1.046 98 Y CB 2.426 40.815 38.460 -0.118 0.000 1.226 98 Y HN 0.966 nan 8.280 nan 0.000 0.445 99 T N 5.789 120.072 114.554 -0.451 0.000 2.824 99 T HA 0.436 4.780 4.350 -0.010 0.000 0.282 99 T C -1.098 173.468 174.700 -0.222 0.000 0.993 99 T CA -0.766 61.184 62.100 -0.250 0.000 0.967 99 T CB 1.480 70.223 68.868 -0.209 0.000 0.960 99 T HN 0.553 nan 8.240 nan 0.000 0.441 100 Q N 1.110 120.901 119.800 -0.015 0.000 2.353 100 Q HA 0.449 4.783 4.340 -0.010 0.000 0.268 100 Q C -0.686 175.379 176.000 0.108 0.000 1.045 100 Q CA -0.768 55.085 55.803 0.084 0.000 0.811 100 Q CB 2.024 30.894 28.738 0.221 0.000 1.305 100 Q HN 0.489 nan 8.270 nan 0.000 0.447 101 T N 3.340 117.936 114.554 0.069 0.000 2.727 101 T HA 0.182 4.526 4.350 -0.010 0.000 0.295 101 T C 1.196 175.948 174.700 0.088 0.000 0.915 101 T CA 0.072 62.212 62.100 0.066 0.000 1.066 101 T CB 0.202 69.089 68.868 0.032 0.000 0.891 101 T HN 0.432 nan 8.240 nan 0.000 0.516 102 L N 2.547 123.829 121.223 0.098 0.000 2.209 102 L HA 0.135 4.469 4.340 -0.010 0.000 0.207 102 L C 1.407 178.305 176.870 0.046 0.000 1.094 102 L CA 0.309 55.194 54.840 0.076 0.000 0.790 102 L CB -0.105 41.987 42.059 0.053 0.000 0.932 102 L HN 0.672 nan 8.230 nan 0.000 0.447 103 S N -2.422 113.304 115.700 0.042 0.000 2.643 103 S HA 0.095 4.559 4.470 -0.010 0.000 0.270 103 S C 0.041 174.659 174.600 0.032 0.000 1.166 103 S CA -0.342 57.877 58.200 0.032 0.000 0.815 103 S CB 1.117 64.333 63.200 0.027 0.000 1.139 103 S HN 0.217 nan 8.310 nan 0.000 0.472 104 D N 0.093 120.509 120.400 0.027 0.000 2.378 104 D HA -0.015 4.619 4.640 -0.010 0.000 0.222 104 D C 1.051 177.369 176.300 0.030 0.000 0.980 104 D CA 1.085 55.100 54.000 0.025 0.000 0.907 104 D CB -0.031 40.783 40.800 0.022 0.000 0.899 104 D HN 0.336 nan 8.370 nan 0.000 0.527 105 S N -0.920 114.801 115.700 0.035 0.000 2.540 105 S HA 0.229 4.693 4.470 -0.010 0.000 0.222 105 S C -0.031 174.600 174.600 0.052 0.000 1.008 105 S CA -0.606 57.621 58.200 0.044 0.000 0.939 105 S CB 0.211 63.438 63.200 0.045 0.000 0.865 105 S HN 0.232 nan 8.310 nan 0.000 0.499 106 L N 2.467 123.719 121.223 0.049 0.000 2.470 106 L HA 0.623 4.957 4.340 -0.010 0.000 0.268 106 L C -1.961 174.955 176.870 0.076 0.000 0.964 106 L CA -0.276 54.600 54.840 0.061 0.000 0.839 106 L CB 1.806 43.895 42.059 0.049 0.000 1.276 106 L HN 0.003 nan 8.230 nan 0.000 0.403 107 N N 3.999 122.755 118.700 0.094 0.000 2.314 107 N HA 0.525 5.259 4.740 -0.010 0.000 0.304 107 N C -1.396 174.249 175.510 0.225 0.000 1.073 107 N CA -0.192 52.929 53.050 0.118 0.000 0.822 107 N CB 2.107 40.627 38.487 0.056 0.000 1.280 107 N HN 0.412 nan 8.380 nan 0.000 0.489 108 F N 2.020 121.994 119.950 0.041 0.000 2.477 108 F HA 0.519 5.042 4.527 -0.008 0.000 0.335 108 F C -0.317 175.527 175.800 0.072 0.000 1.130 108 F CA -1.179 56.860 58.000 0.065 0.000 0.948 108 F CB 0.877 39.917 39.000 0.068 0.000 1.154 108 F HN 0.370 nan 8.300 nan 0.000 0.439 109 R N 5.960 126.441 120.500 -0.032 0.000 2.621 109 R HA 0.807 5.141 4.340 -0.010 0.000 0.292 109 R C -1.902 174.282 176.300 -0.193 0.000 0.969 109 R CA -0.715 55.302 56.100 -0.139 0.000 0.887 109 R CB 1.912 32.223 30.300 0.017 0.000 1.180 109 R HN 0.565 nan 8.270 nan 0.000 0.450 110 V N 0.063 119.838 119.914 -0.232 0.000 3.040 110 V HA 1.014 5.128 4.120 -0.010 0.000 0.312 110 V C -0.307 175.620 176.094 -0.279 0.000 1.115 110 V CA -0.451 61.702 62.300 -0.245 0.000 0.998 110 V CB 1.803 33.457 31.823 -0.282 0.000 1.042 110 V HN 0.913 nan 8.190 nan 0.000 0.433 111 G N 0.138 108.523 108.800 -0.693 0.000 2.660 111 G HA2 0.985 4.940 3.960 -0.010 0.000 0.290 111 G HA3 0.985 4.940 3.960 -0.010 0.000 0.290 111 G C -1.200 173.481 174.900 -0.365 0.000 1.432 111 G CA -0.320 44.426 45.100 -0.590 0.000 0.807 111 G HN 1.853 nan 8.290 nan 0.000 0.485 112 A N -1.186 121.666 122.820 0.055 0.000 2.589 112 A HA 1.044 5.358 4.320 -0.010 0.000 0.296 112 A C 0.000 177.757 177.584 0.287 0.000 1.062 112 A CA 0.341 52.487 52.037 0.183 0.000 0.686 112 A CB 1.650 20.724 19.000 0.124 0.000 1.282 112 A HN 2.430 nan 8.150 nan 0.000 0.404 113 G N -0.253 108.735 108.800 0.314 0.000 2.435 113 G HA2 0.526 4.480 3.960 -0.010 0.000 0.296 113 G HA3 0.526 4.480 3.960 -0.010 0.000 0.296 113 G C -2.098 172.857 174.900 0.090 0.000 1.240 113 G CA -0.536 44.609 45.100 0.074 0.000 0.872 113 G HN 0.893 nan 8.290 nan 0.000 0.480 114 L N 1.096 122.245 121.223 -0.123 0.000 2.341 114 L HA 0.741 5.075 4.340 -0.010 0.000 0.278 114 L C 0.472 177.414 176.870 0.120 0.000 1.005 114 L CA -0.243 54.634 54.840 0.061 0.000 0.818 114 L CB 1.063 43.176 42.059 0.091 0.000 1.259 114 L HN 0.920 nan 8.230 nan 0.000 0.418 115 G N 2.502 111.472 108.800 0.283 0.000 2.498 115 G HA2 0.600 4.554 3.960 -0.010 0.000 0.312 115 G HA3 0.600 4.554 3.960 -0.010 0.000 0.312 115 G C -2.030 172.976 174.900 0.176 0.000 1.230 115 G CA -0.390 44.879 45.100 0.282 0.000 0.968 115 G HN 0.386 nan 8.290 nan 0.000 0.481 116 F N 0.194 120.048 119.950 -0.160 0.000 2.547 116 F HA 0.633 5.154 4.527 -0.009 0.000 0.316 116 F C -0.453 175.193 175.800 -0.257 0.000 1.121 116 F CA -0.713 57.000 58.000 -0.478 0.000 0.911 116 F CB 2.071 40.532 39.000 -0.899 0.000 1.179 116 F HN 0.426 nan 8.300 nan 0.000 0.443 117 E N 3.281 122.864 120.200 -1.028 0.000 2.248 117 E HA 0.453 4.797 4.350 -0.010 0.000 0.267 117 E C -1.525 174.500 176.600 -0.959 0.000 0.877 117 E CA -0.987 55.004 56.400 -0.682 0.000 0.759 117 E CB 2.214 31.726 29.700 -0.314 0.000 1.182 117 E HN 0.430 nan 8.360 nan 0.000 0.418 118 S N 1.815 117.163 115.700 -0.587 0.000 2.614 118 S HA 0.579 5.043 4.470 -0.010 0.000 0.288 118 S C -1.123 173.369 174.600 -0.180 0.000 1.137 118 S CA -0.490 57.477 58.200 -0.387 0.000 0.992 118 S CB 0.958 64.041 63.200 -0.195 0.000 1.026 118 S HN 0.521 nan 8.310 nan 0.000 0.486 119 S N 4.182 119.793 115.700 -0.150 0.000 2.627 119 S HA 0.797 5.261 4.470 -0.010 0.000 0.283 119 S C -1.536 173.015 174.600 -0.082 0.000 1.127 119 S CA -0.901 57.239 58.200 -0.101 0.000 0.863 119 S CB 1.846 64.983 63.200 -0.105 0.000 1.121 119 S HN 0.623 nan 8.310 nan 0.000 0.479 120 K N 0.340 120.709 120.400 -0.052 0.000 2.502 120 K HA 0.594 4.908 4.320 -0.010 0.000 0.257 120 K C -2.031 174.552 176.600 -0.028 0.000 0.938 120 K CA -0.428 55.841 56.287 -0.029 0.000 0.819 120 K CB 2.227 34.743 32.500 0.028 0.000 1.333 120 K HN 0.827 nan 8.250 nan 0.000 0.434 121 D N 0.173 120.551 120.400 -0.035 0.000 2.934 121 D HA 0.228 4.862 4.640 -0.010 0.000 0.230 121 D C -1.255 174.980 176.300 -0.108 0.000 1.204 121 D CA -0.196 53.773 54.000 -0.052 0.000 0.873 121 D CB 1.622 42.395 40.800 -0.045 0.000 1.645 121 D HN 0.420 nan 8.370 nan 0.000 0.502 122 S N 2.839 118.444 115.700 -0.158 0.000 2.462 122 S HA 0.725 5.190 4.470 -0.010 0.000 0.294 122 S C -0.512 173.963 174.600 -0.208 0.000 1.144 122 S CA -0.827 57.168 58.200 -0.343 0.000 1.088 122 S CB 0.791 63.777 63.200 -0.357 0.000 1.009 122 S HN 0.345 nan 8.310 nan 0.000 0.484 123 I N 2.757 123.200 120.570 -0.211 0.000 2.436 123 I HA 0.456 4.620 4.170 -0.010 0.000 0.289 123 I C -0.311 175.765 176.117 -0.067 0.000 1.010 123 I CA -0.814 60.429 61.300 -0.094 0.000 1.098 123 I CB 1.767 39.741 38.000 -0.044 0.000 1.266 123 I HN 0.649 nan 8.210 nan 0.000 0.434 124 K N 4.920 125.299 120.400 -0.036 0.000 2.316 124 K HA 0.448 4.762 4.320 -0.010 0.000 0.267 124 K C 0.094 176.697 176.600 0.006 0.000 1.025 124 K CA -0.276 56.004 56.287 -0.012 0.000 0.896 124 K CB 2.068 34.559 32.500 -0.015 0.000 1.124 124 K HN 0.820 nan 8.250 nan 0.000 0.451 125 T N -1.230 113.340 114.554 0.027 0.000 2.950 125 T HA 0.206 4.550 4.350 -0.010 0.000 0.288 125 T C 1.365 176.063 174.700 -0.002 0.000 1.035 125 T CA -0.481 61.634 62.100 0.026 0.000 1.028 125 T CB 1.246 70.152 68.868 0.062 0.000 1.109 125 T HN 0.420 nan 8.240 nan 0.000 0.514 126 T N 1.651 116.195 114.554 -0.016 0.000 2.635 126 T HA -0.182 4.163 4.350 -0.010 0.000 0.265 126 T C 1.654 176.291 174.700 -0.105 0.000 1.058 126 T CA 1.632 63.705 62.100 -0.045 0.000 1.162 126 T CB -0.295 68.551 68.868 -0.036 0.000 0.859 126 T HN 0.585 nan 8.240 nan 0.000 0.449 127 K N 0.078 120.368 120.400 -0.183 0.000 2.284 127 K HA 0.139 4.453 4.320 -0.010 0.000 0.198 127 K C 0.791 176.958 176.600 -0.722 0.000 1.048 127 K CA 0.743 56.733 56.287 -0.497 0.000 0.987 127 K CB 0.236 32.326 32.500 -0.684 0.000 0.800 127 K HN 0.573 nan 8.250 nan 0.000 0.486 128 H N -0.984 118.094 119.070 0.015 0.000 2.949 128 H HA 0.209 4.759 4.556 -0.009 0.000 0.356 128 H C -0.491 174.847 175.328 0.018 0.000 1.212 128 H CA -0.579 55.482 56.048 0.022 0.000 1.136 128 H CB 1.902 31.681 29.762 0.029 0.000 1.869 128 H HN -0.123 nan 8.280 nan 0.000 0.556 129 T N 0.877 115.536 114.554 0.175 0.000 2.912 129 T HA 0.534 4.878 4.350 -0.010 0.000 0.326 129 T C -0.481 174.290 174.700 0.118 0.000 1.080 129 T CA -0.692 61.463 62.100 0.092 0.000 1.000 129 T CB -0.599 68.326 68.868 0.094 0.000 1.008 129 T HN 0.290 nan 8.240 nan 0.000 0.473 130 L N 3.482 124.730 121.223 0.041 0.000 2.375 130 L HA 0.628 4.962 4.340 -0.010 0.000 0.268 130 L C -0.227 176.604 176.870 -0.065 0.000 1.058 130 L CA -1.264 53.622 54.840 0.077 0.000 0.803 130 L CB 1.197 43.283 42.059 0.044 0.000 1.212 130 L HN 0.670 nan 8.230 nan 0.000 0.451 131 H N -0.400 118.656 119.070 -0.024 0.000 2.547 131 H HA 0.377 4.927 4.556 -0.010 0.000 0.342 131 H C -0.376 174.894 175.328 -0.096 0.000 1.048 131 H CA -0.672 55.348 56.048 -0.046 0.000 1.204 131 H CB 1.719 31.456 29.762 -0.040 0.000 1.493 131 H HN 0.561 nan 8.280 nan 0.000 0.511 132 S N 1.931 117.598 115.700 -0.054 0.000 2.687 132 S HA 0.752 5.216 4.470 -0.010 0.000 0.283 132 S C -0.026 174.437 174.600 -0.228 0.000 1.170 132 S CA -0.774 57.299 58.200 -0.212 0.000 1.008 132 S CB 1.945 65.025 63.200 -0.200 0.000 1.026 132 S HN 0.490 nan 8.310 nan 0.000 0.541 133 S N -0.093 115.365 115.700 -0.403 0.000 2.533 133 S HA 0.655 5.119 4.470 -0.010 0.000 0.271 133 S C -1.426 172.974 174.600 -0.333 0.000 1.143 133 S CA -0.811 57.223 58.200 -0.277 0.000 0.891 133 S CB 1.437 64.525 63.200 -0.187 0.000 1.105 133 S HN 0.890 nan 8.310 nan 0.000 0.468 134 R N 2.544 122.905 120.500 -0.232 0.000 2.502 134 R HA 0.545 4.879 4.340 -0.010 0.000 0.300 134 R C -1.516 174.665 176.300 -0.199 0.000 0.984 134 R CA -0.223 55.742 56.100 -0.224 0.000 0.882 134 R CB 1.379 31.498 30.300 -0.302 0.000 1.180 134 R HN 0.712 nan 8.270 nan 0.000 0.444 135 Q N 2.008 121.714 119.800 -0.156 0.000 2.321 135 Q HA 0.563 4.898 4.340 -0.010 0.000 0.270 135 Q C -1.232 174.677 176.000 -0.151 0.000 1.032 135 Q CA -0.832 54.846 55.803 -0.207 0.000 0.784 135 Q CB 2.704 31.428 28.738 -0.022 0.000 1.264 135 Q HN 0.549 nan 8.270 nan 0.000 0.448 136 S N 1.478 116.964 115.700 -0.357 0.000 2.614 136 S HA 0.446 4.910 4.470 -0.010 0.000 0.288 136 S C -1.600 172.900 174.600 -0.165 0.000 1.137 136 S CA -0.780 57.349 58.200 -0.117 0.000 0.992 136 S CB 0.752 63.935 63.200 -0.028 0.000 1.026 136 S HN 0.428 nan 8.310 nan 0.000 0.486 137 W N 5.126 126.524 121.300 0.164 0.000 2.361 137 W HA 0.658 5.318 4.660 0.000 0.000 0.309 137 W C -0.216 176.366 176.519 0.105 0.000 1.122 137 W CA -0.660 56.805 57.345 0.200 0.000 1.208 137 W CB 1.002 30.579 29.460 0.196 0.000 1.246 137 W HN 0.434 nan 8.180 nan 0.000 0.490 138 L N 1.186 122.581 121.223 0.287 0.000 2.359 138 L HA 0.993 5.327 4.340 -0.010 0.000 0.256 138 L C -0.974 175.912 176.870 0.027 0.000 1.026 138 L CA -1.324 53.581 54.840 0.108 0.000 0.828 138 L CB 1.008 43.102 42.059 0.059 0.000 1.406 138 L HN 0.435 nan 8.230 nan 0.000 0.413 139 A N 1.660 124.327 122.820 -0.255 0.000 2.317 139 A HA 0.726 5.040 4.320 -0.010 0.000 0.327 139 A C -0.542 176.935 177.584 -0.178 0.000 1.178 139 A CA -0.586 51.281 52.037 -0.283 0.000 0.817 139 A CB 1.136 19.742 19.000 -0.656 0.000 1.189 139 A HN 0.818 nan 8.150 nan 0.000 0.489 140 K N 1.374 121.820 120.400 0.078 0.000 2.427 140 K HA 0.647 4.961 4.320 -0.010 0.000 0.252 140 K C -1.200 175.520 176.600 0.200 0.000 0.931 140 K CA -0.579 55.798 56.287 0.150 0.000 0.793 140 K CB 2.077 34.676 32.500 0.164 0.000 1.211 140 K HN 0.800 nan 8.250 nan 0.000 0.426 141 V N 0.440 120.462 119.914 0.180 0.000 2.769 141 V HA 0.740 4.854 4.120 -0.010 0.000 0.312 141 V C -1.217 174.976 176.094 0.166 0.000 1.061 141 V CA -0.581 61.800 62.300 0.136 0.000 0.931 141 V CB 1.253 33.154 31.823 0.130 0.000 1.010 141 V HN 1.054 nan 8.190 nan 0.000 0.433 142 H N 1.651 120.788 119.070 0.112 0.000 2.961 142 H HA 0.978 5.528 4.556 -0.010 0.000 0.371 142 H C -0.697 174.707 175.328 0.126 0.000 1.190 142 H CA -0.405 55.712 56.048 0.114 0.000 1.138 142 H CB 1.938 31.722 29.762 0.037 0.000 1.816 142 H HN 1.273 nan 8.280 nan 0.000 0.551 143 A N 1.829 124.840 122.820 0.317 0.000 2.520 143 A HA 0.623 4.937 4.320 -0.010 0.000 0.298 143 A C -1.631 176.171 177.584 0.364 0.000 1.051 143 A CA -0.190 52.017 52.037 0.283 0.000 0.690 143 A CB 1.481 20.648 19.000 0.279 0.000 1.281 143 A HN 1.115 nan 8.150 nan 0.000 0.402 144 D N -0.038 120.580 120.400 0.363 0.000 2.599 144 D HA 0.634 5.268 4.640 -0.010 0.000 0.252 144 D C -1.397 175.124 176.300 0.369 0.000 1.232 144 D CA -0.578 53.636 54.000 0.357 0.000 0.819 144 D CB 0.974 41.970 40.800 0.328 0.000 1.401 144 D HN 0.452 nan 8.370 nan 0.000 0.429 145 L N 0.390 121.786 121.223 0.288 0.000 2.365 145 L HA 0.582 4.916 4.340 -0.010 0.000 0.273 145 L C -1.401 175.586 176.870 0.194 0.000 1.000 145 L CA -1.299 53.683 54.840 0.237 0.000 0.819 145 L CB 1.954 44.104 42.059 0.152 0.000 1.284 145 L HN 0.468 nan 8.230 nan 0.000 0.418 146 L N 2.774 124.091 121.223 0.157 0.000 2.316 146 L HA 0.515 4.849 4.340 -0.010 0.000 0.280 146 L C -0.392 176.548 176.870 0.118 0.000 1.006 146 L CA 0.168 55.084 54.840 0.126 0.000 0.836 146 L CB 1.540 43.620 42.059 0.035 0.000 1.221 146 L HN 0.531 nan 8.230 nan 0.000 0.418 147 S N 4.187 119.980 115.700 0.155 0.000 2.449 147 S HA 0.569 5.033 4.470 -0.010 0.000 0.310 147 S C -0.585 174.118 174.600 0.172 0.000 1.096 147 S CA -0.731 57.548 58.200 0.132 0.000 1.095 147 S CB 0.888 64.154 63.200 0.109 0.000 1.007 147 S HN 0.618 nan 8.310 nan 0.000 0.474 148 Q N 3.919 123.802 119.800 0.138 0.000 2.304 148 Q HA 0.308 4.642 4.340 -0.010 0.000 0.260 148 Q C 0.626 176.717 176.000 0.151 0.000 0.965 148 Q CA 0.051 55.950 55.803 0.161 0.000 0.898 148 Q CB 1.204 30.008 28.738 0.111 0.000 1.196 148 Q HN 0.790 nan 8.270 nan 0.000 0.402 149 L N 0.392 121.729 121.223 0.191 0.000 2.556 149 L HA 0.312 4.646 4.340 -0.010 0.000 0.226 149 L C 0.804 177.759 176.870 0.142 0.000 1.089 149 L CA 0.331 55.260 54.840 0.149 0.000 0.864 149 L CB 0.422 42.572 42.059 0.152 0.000 1.067 149 L HN 0.839 nan 8.230 nan 0.000 0.477 150 G N -0.355 108.553 108.800 0.181 0.000 2.640 150 G HA2 -0.127 3.827 3.960 -0.010 0.000 0.686 150 G HA3 -0.127 3.827 3.960 -0.010 0.000 0.686 150 G C -0.208 174.837 174.900 0.242 0.000 1.229 150 G CA -0.582 44.616 45.100 0.162 0.000 0.796 150 G HN 0.076 nan 8.290 nan 0.000 0.654 151 N N -0.908 117.902 118.700 0.183 0.000 2.714 151 N HA -0.091 4.643 4.740 -0.010 0.000 0.250 151 N C 1.938 177.530 175.510 0.137 0.000 1.117 151 N CA 3.399 56.562 53.050 0.190 0.000 0.719 151 N CB -1.093 37.560 38.487 0.277 0.000 1.081 151 N HN 2.612 nan 8.380 nan 0.000 0.557 152 G N -3.079 105.788 108.800 0.113 0.000 2.199 152 G HA2 -0.334 3.620 3.960 -0.010 0.000 0.254 152 G HA3 -0.334 3.620 3.960 -0.010 0.000 0.254 152 G C 0.119 175.053 174.900 0.058 0.000 0.982 152 G CA 0.256 45.379 45.100 0.038 0.000 0.632 152 G HN 0.341 nan 8.290 nan 0.000 0.529 153 W N 0.712 122.069 121.300 0.096 0.000 2.170 153 W HA 0.603 5.257 4.660 -0.010 0.000 0.336 153 W C 0.708 177.315 176.519 0.146 0.000 1.283 153 W CA 0.541 57.915 57.345 0.050 0.000 1.224 153 W CB 0.284 29.742 29.460 -0.003 0.000 1.132 153 W HN 0.429 nan 8.180 nan 0.000 0.571 154 Y N 0.974 121.435 120.300 0.268 0.000 2.625 154 Y HA 0.766 5.310 4.550 -0.009 0.000 0.338 154 Y C -1.639 174.368 175.900 0.178 0.000 1.123 154 Y CA -2.278 55.927 58.100 0.175 0.000 1.046 154 Y CB 1.062 39.584 38.460 0.103 0.000 1.299 154 Y HN 0.379 nan 8.280 nan 0.000 0.464 155 I N 2.130 122.877 120.570 0.294 0.000 2.545 155 I HA 0.457 4.621 4.170 -0.010 0.000 0.292 155 I C -1.471 174.829 176.117 0.305 0.000 1.040 155 I CA -0.783 60.643 61.300 0.211 0.000 1.068 155 I CB 1.776 39.855 38.000 0.130 0.000 1.251 155 I HN 0.926 nan 8.210 nan 0.000 0.424 156 N N 8.160 127.039 118.700 0.299 0.000 2.727 156 N HA 0.436 5.170 4.740 -0.010 0.000 0.252 156 N C -2.877 172.825 175.510 0.319 0.000 1.283 156 N CA -1.489 51.753 53.050 0.321 0.000 0.782 156 N CB 1.479 40.195 38.487 0.383 0.000 1.199 156 N HN 0.258 nan 8.380 nan 0.000 0.520 157 P HA 0.217 nan 4.420 nan 0.000 0.275 157 P C -0.763 176.686 177.300 0.248 0.000 1.228 157 P CA -0.098 63.090 63.100 0.146 0.000 0.786 157 P CB 0.355 32.105 31.700 0.084 0.000 0.927 158 W N 0.438 121.805 121.300 0.112 0.000 3.118 158 W HA 0.653 5.307 4.660 -0.010 0.000 0.328 158 W C -1.463 175.130 176.519 0.123 0.000 1.239 158 W CA -1.100 56.312 57.345 0.112 0.000 1.176 158 W CB 0.870 30.371 29.460 0.069 0.000 1.433 158 W HN 0.476 nan 8.180 nan 0.000 0.562 159 S N 0.439 116.400 115.700 0.436 0.000 2.618 159 S HA 0.794 5.258 4.470 -0.010 0.000 0.277 159 S C -1.156 173.724 174.600 0.467 0.000 1.138 159 S CA -0.872 57.516 58.200 0.313 0.000 0.844 159 S CB 2.980 66.286 63.200 0.177 0.000 1.127 159 S HN 0.674 nan 8.310 nan 0.000 0.474 160 E N -0.330 120.114 120.200 0.407 0.000 2.390 160 E HA 0.727 5.071 4.350 -0.010 0.000 0.280 160 E C -1.800 174.987 176.600 0.312 0.000 0.992 160 E CA -1.201 55.402 56.400 0.339 0.000 0.790 160 E CB 1.826 31.699 29.700 0.288 0.000 1.248 160 E HN 0.479 nan 8.360 nan 0.000 0.447 161 V N 1.075 121.159 119.914 0.284 0.000 2.841 161 V HA 0.584 4.699 4.120 -0.010 0.000 0.310 161 V C -0.899 175.376 176.094 0.301 0.000 1.090 161 V CA -0.799 61.709 62.300 0.345 0.000 0.930 161 V CB 1.937 33.976 31.823 0.361 0.000 1.014 161 V HN 0.820 nan 8.190 nan 0.000 0.425 162 K N 3.173 123.773 120.400 0.333 0.000 2.477 162 K HA 0.881 5.195 4.320 -0.010 0.000 0.255 162 K C -1.576 175.264 176.600 0.400 0.000 0.952 162 K CA -0.718 55.714 56.287 0.242 0.000 0.826 162 K CB 2.954 35.520 32.500 0.110 0.000 1.331 162 K HN 0.586 nan 8.250 nan 0.000 0.437 163 F N -1.430 118.662 119.950 0.238 0.000 2.608 163 F HA 0.430 4.951 4.527 -0.011 0.000 0.309 163 F C -1.320 174.600 175.800 0.201 0.000 1.103 163 F CA -1.146 57.002 58.000 0.248 0.000 0.954 163 F CB 1.399 40.527 39.000 0.213 0.000 1.267 163 F HN 0.364 nan 8.300 nan 0.000 0.444 164 D N 3.356 123.984 120.400 0.379 0.000 2.389 164 D HA 0.227 4.861 4.640 -0.010 0.000 0.247 164 D C 0.899 177.404 176.300 0.341 0.000 1.128 164 D CA 0.129 54.297 54.000 0.280 0.000 0.884 164 D CB 2.017 42.985 40.800 0.280 0.000 1.194 164 D HN 0.700 nan 8.370 nan 0.000 0.441 165 L N 1.607 122.980 121.223 0.250 0.000 2.298 165 L HA 0.078 4.412 4.340 -0.010 0.000 0.209 165 L C 0.953 177.966 176.870 0.238 0.000 1.084 165 L CA 0.446 55.439 54.840 0.255 0.000 0.816 165 L CB 0.128 42.305 42.059 0.196 0.000 0.967 165 L HN 0.307 nan 8.230 nan 0.000 0.460 166 N N -0.343 118.518 118.700 0.268 0.000 2.752 166 N HA 0.094 4.828 4.740 -0.010 0.000 0.268 166 N C -1.788 173.886 175.510 0.273 0.000 1.190 166 N CA 0.128 53.330 53.050 0.253 0.000 0.897 166 N CB 1.793 40.432 38.487 0.254 0.000 1.515 166 N HN -0.187 nan 8.380 nan 0.000 0.567 167 S N 2.858 118.691 115.700 0.221 0.000 2.561 167 S HA 0.628 5.093 4.470 -0.010 0.000 0.303 167 S C -0.874 173.812 174.600 0.144 0.000 1.110 167 S CA -0.557 57.758 58.200 0.191 0.000 1.034 167 S CB 0.971 64.323 63.200 0.255 0.000 1.010 167 S HN 0.475 nan 8.310 nan 0.000 0.482 168 R N 2.416 122.974 120.500 0.096 0.000 2.670 168 R HA 0.370 4.704 4.340 -0.010 0.000 0.289 168 R C -1.700 174.623 176.300 0.038 0.000 0.965 168 R CA -0.748 55.395 56.100 0.073 0.000 0.899 168 R CB 1.873 32.214 30.300 0.069 0.000 1.173 168 R HN 0.713 nan 8.270 nan 0.000 0.456 169 Y N 2.624 122.873 120.300 -0.085 0.000 2.341 169 Y HA 0.371 4.915 4.550 -0.010 0.000 0.337 169 Y C -0.963 174.885 175.900 -0.087 0.000 1.014 169 Y CA -0.369 57.664 58.100 -0.112 0.000 1.111 169 Y CB 1.046 39.436 38.460 -0.116 0.000 1.194 169 Y HN 0.316 nan 8.280 nan 0.000 0.462 170 K N 7.078 127.128 120.400 -0.584 0.000 2.375 170 K HA 0.614 4.928 4.320 -0.010 0.000 0.249 170 K C -1.866 174.428 176.600 -0.511 0.000 0.942 170 K CA -1.078 54.985 56.287 -0.374 0.000 0.806 170 K CB 2.831 35.217 32.500 -0.191 0.000 1.227 170 K HN 0.671 nan 8.250 nan 0.000 0.430 171 L N 3.138 124.236 121.223 -0.209 0.000 2.516 171 L HA 0.238 4.572 4.340 -0.010 0.000 0.267 171 L C -0.634 176.218 176.870 -0.030 0.000 0.957 171 L CA -0.730 54.048 54.840 -0.102 0.000 0.860 171 L CB 1.790 43.874 42.059 0.041 0.000 1.265 171 L HN 0.761 nan 8.230 nan 0.000 0.403 172 N N 2.132 120.820 118.700 -0.020 0.000 3.210 172 N HA -0.029 4.705 4.740 -0.010 0.000 0.314 172 N C 0.409 175.908 175.510 -0.019 0.000 1.291 172 N CA -0.272 52.770 53.050 -0.014 0.000 1.202 172 N CB 0.362 38.846 38.487 -0.006 0.000 1.475 172 N HN 0.502 nan 8.380 nan 0.000 0.554 173 T N -0.793 113.752 114.554 -0.015 0.000 3.023 173 T HA 0.009 4.353 4.350 -0.010 0.000 0.266 173 T C 1.921 176.582 174.700 -0.065 0.000 1.093 173 T CA 1.017 63.092 62.100 -0.042 0.000 1.129 173 T CB -0.224 68.647 68.868 0.006 0.000 0.899 173 T HN 0.590 nan 8.240 nan 0.000 0.491 174 G N 0.904 109.685 108.800 -0.033 0.000 2.499 174 G HA2 -0.173 3.782 3.960 -0.010 0.000 0.221 174 G HA3 -0.173 3.782 3.960 -0.010 0.000 0.221 174 G C 1.594 176.464 174.900 -0.051 0.000 1.109 174 G CA 0.506 45.589 45.100 -0.029 0.000 0.749 174 G HN 0.443 nan 8.290 nan 0.000 0.568 175 V N -0.123 119.746 119.914 -0.075 0.000 2.809 175 V HA 0.080 4.194 4.120 -0.010 0.000 0.256 175 V C 1.736 177.701 176.094 -0.215 0.000 1.080 175 V CA 1.877 64.126 62.300 -0.084 0.000 1.102 175 V CB 0.192 31.984 31.823 -0.052 0.000 0.705 175 V HN 0.336 nan 8.190 nan 0.000 0.475 176 T N 2.553 116.877 114.554 -0.384 0.000 3.400 176 T HA 0.147 4.491 4.350 -0.010 0.000 0.362 176 T C 0.357 174.925 174.700 -0.219 0.000 1.823 176 T CA -0.566 61.087 62.100 -0.745 0.000 1.374 176 T CB -1.235 67.025 68.868 -1.014 0.000 1.130 176 T HN 0.758 nan 8.240 nan 0.000 0.744 177 N N 3.681 122.338 118.700 -0.073 0.000 3.024 177 N HA -0.183 4.552 4.740 -0.010 0.000 0.296 177 N C 0.102 175.609 175.510 -0.004 0.000 1.053 177 N CA 0.369 53.415 53.050 -0.007 0.000 0.866 177 N CB -0.684 37.825 38.487 0.035 0.000 0.929 177 N HN 0.442 nan 8.380 nan 0.000 0.619 178 L N -0.513 120.701 121.223 -0.014 0.000 2.731 178 L HA 0.220 4.554 4.340 -0.010 0.000 0.240 178 L C 1.599 178.475 176.870 0.011 0.000 1.120 178 L CA 0.109 54.952 54.840 0.006 0.000 0.913 178 L CB -0.201 41.867 42.059 0.014 0.000 1.213 178 L HN 0.515 nan 8.230 nan 0.000 0.515 179 K N 0.042 120.442 120.400 0.002 0.000 3.495 179 K HA -0.274 4.040 4.320 -0.010 0.000 0.315 179 K C 0.184 176.789 176.600 0.009 0.000 1.301 179 K CA 1.520 57.810 56.287 0.005 0.000 0.985 179 K CB -0.353 32.153 32.500 0.011 0.000 1.244 179 K HN 0.155 nan 8.250 nan 0.000 0.433 180 K N 1.211 121.619 120.400 0.013 0.000 2.468 180 K HA 0.317 4.632 4.320 -0.010 0.000 0.252 180 K C -1.416 175.198 176.600 0.023 0.000 0.932 180 K CA -0.792 55.507 56.287 0.021 0.000 0.794 180 K CB 1.703 34.225 32.500 0.037 0.000 1.241 180 K HN 0.024 nan 8.250 nan 0.000 0.428 181 D N 2.112 122.520 120.400 0.014 0.000 2.354 181 D HA 0.313 4.947 4.640 -0.010 0.000 0.247 181 D C -0.097 176.215 176.300 0.020 0.000 1.138 181 D CA 0.005 54.011 54.000 0.010 0.000 0.958 181 D CB 0.689 41.485 40.800 -0.007 0.000 1.144 181 D HN 0.453 nan 8.370 nan 0.000 0.458 182 I N 1.349 121.933 120.570 0.023 0.000 2.359 182 I HA 0.266 4.430 4.170 -0.010 0.000 0.294 182 I C -0.017 176.074 176.117 -0.044 0.000 0.987 182 I CA -0.302 61.003 61.300 0.009 0.000 1.225 182 I CB 0.892 38.963 38.000 0.118 0.000 1.366 182 I HN 0.189 nan 8.210 nan 0.000 0.466 183 N N 5.427 124.063 118.700 -0.108 0.000 2.621 183 N HA 0.231 4.965 4.740 -0.010 0.000 0.271 183 N C -1.472 173.960 175.510 -0.131 0.000 1.181 183 N CA -0.559 52.443 53.050 -0.080 0.000 0.805 183 N CB 0.818 39.276 38.487 -0.047 0.000 1.351 183 N HN 0.476 nan 8.380 nan 0.000 0.539 184 Q N 1.830 121.569 119.800 -0.102 0.000 2.356 184 Q HA 0.245 4.580 4.340 -0.010 0.000 0.270 184 Q C -0.871 175.122 176.000 -0.012 0.000 1.058 184 Q CA -0.663 55.056 55.803 -0.140 0.000 0.802 184 Q CB 2.433 30.981 28.738 -0.316 0.000 1.303 184 Q HN 0.457 nan 8.270 nan 0.000 0.444 185 K N 0.671 121.074 120.400 0.004 0.000 2.368 185 K HA 0.217 4.532 4.320 -0.010 0.000 0.282 185 K C -0.566 176.080 176.600 0.076 0.000 1.035 185 K CA 0.537 56.860 56.287 0.059 0.000 0.973 185 K CB 0.435 32.974 32.500 0.065 0.000 0.957 185 K HN 0.417 nan 8.250 nan 0.000 0.474 186 T N 4.468 119.092 114.554 0.116 0.000 3.734 186 T HA 0.185 4.529 4.350 -0.010 0.000 0.238 186 T C -1.160 173.681 174.700 0.235 0.000 1.205 186 T CA -0.767 61.421 62.100 0.145 0.000 1.606 186 T CB -0.139 68.795 68.868 0.110 0.000 0.832 186 T HN 0.631 nan 8.240 nan 0.000 0.655 187 N N 1.667 120.495 118.700 0.213 0.000 2.441 187 N HA 0.547 5.281 4.740 -0.010 0.000 0.251 187 N C 0.747 176.418 175.510 0.269 0.000 1.242 187 N CA 0.541 53.740 53.050 0.250 0.000 0.898 187 N CB 0.977 39.593 38.487 0.215 0.000 1.100 187 N HN 0.655 nan 8.380 nan 0.000 0.443 188 G N -0.624 108.344 108.800 0.281 0.000 2.896 188 G HA2 0.644 4.598 3.960 -0.010 0.000 0.247 188 G HA3 0.644 4.598 3.960 -0.010 0.000 0.247 188 G C -1.718 173.414 174.900 0.386 0.000 1.187 188 G CA -0.544 44.717 45.100 0.268 0.000 0.837 188 G HN 0.583 nan 8.290 nan 0.000 0.559 189 W N -1.266 120.015 121.300 -0.031 0.000 2.881 189 W HA 0.702 5.355 4.660 -0.011 0.000 0.380 189 W C -0.626 175.880 176.519 -0.021 0.000 1.170 189 W CA -0.601 56.777 57.345 0.054 0.000 1.171 189 W CB 0.707 30.255 29.460 0.146 0.000 1.464 189 W HN 1.705 nan 8.180 nan 0.000 0.574 190 G N 0.361 109.060 108.800 -0.168 0.000 2.559 190 G HA2 0.796 4.750 3.960 -0.010 0.000 0.291 190 G HA3 0.796 4.750 3.960 -0.010 0.000 0.291 190 G C -2.273 172.541 174.900 -0.143 0.000 1.424 190 G CA -0.421 44.359 45.100 -0.535 0.000 0.786 190 G HN 1.269 nan 8.290 nan 0.000 0.485 191 F N -1.574 118.169 119.950 -0.345 0.000 2.686 191 F HA 0.914 5.434 4.527 -0.011 0.000 0.311 191 F C -0.143 175.619 175.800 -0.064 0.000 1.128 191 F CA -0.830 57.115 58.000 -0.092 0.000 0.946 191 F CB 1.716 40.723 39.000 0.012 0.000 1.336 191 F HN 1.042 nan 8.300 nan 0.000 0.457 192 G N 1.517 110.474 108.800 0.262 0.000 2.706 192 G HA2 0.693 4.648 3.960 -0.010 0.000 0.297 192 G HA3 0.693 4.648 3.960 -0.010 0.000 0.297 192 G C -2.385 172.581 174.900 0.110 0.000 1.403 192 G CA -1.037 44.166 45.100 0.171 0.000 0.954 192 G HN 0.850 nan 8.290 nan 0.000 0.500 193 L N 0.599 121.696 121.223 -0.210 0.000 2.472 193 L HA 0.864 5.198 4.340 -0.010 0.000 0.260 193 L C 0.351 176.675 176.870 -0.910 0.000 0.963 193 L CA -0.671 53.833 54.840 -0.560 0.000 0.829 193 L CB 2.499 44.507 42.059 -0.085 0.000 1.348 193 L HN 0.973 nan 8.230 nan 0.000 0.408 194 G N 1.321 109.229 108.800 -1.487 0.000 2.554 194 G HA2 0.824 4.778 3.960 -0.010 0.000 0.306 194 G HA3 0.824 4.778 3.960 -0.010 0.000 0.306 194 G C -2.235 172.334 174.900 -0.552 0.000 1.320 194 G CA 0.006 44.653 45.100 -0.755 0.000 0.800 194 G HN 0.811 nan 8.290 nan 0.000 0.481 195 A N 0.003 122.815 122.820 -0.014 0.000 2.513 195 A HA 0.729 5.043 4.320 -0.010 0.000 0.296 195 A C -1.286 176.453 177.584 0.258 0.000 1.052 195 A CA -0.753 51.370 52.037 0.143 0.000 0.714 195 A CB 1.383 20.422 19.000 0.064 0.000 1.279 195 A HN 0.518 nan 8.150 nan 0.000 0.397 196 N N 1.540 120.426 118.700 0.311 0.000 2.443 196 N HA 0.585 5.319 4.740 -0.010 0.000 0.295 196 N C -0.935 174.649 175.510 0.123 0.000 1.076 196 N CA -0.192 52.994 53.050 0.226 0.000 0.919 196 N CB 1.813 40.445 38.487 0.242 0.000 1.176 196 N HN 0.605 nan 8.380 nan 0.000 0.487 197 I N 0.743 121.340 120.570 0.044 0.000 2.404 197 I HA 0.521 4.685 4.170 -0.010 0.000 0.293 197 I C 0.709 176.711 176.117 -0.193 0.000 0.992 197 I CA -0.620 60.650 61.300 -0.050 0.000 1.149 197 I CB 1.850 39.876 38.000 0.043 0.000 1.315 197 I HN 0.450 nan 8.210 nan 0.000 0.446 198 G N 5.088 113.493 108.800 -0.659 0.000 2.766 198 G HA2 0.555 4.509 3.960 -0.010 0.000 0.288 198 G HA3 0.555 4.509 3.960 -0.010 0.000 0.288 198 G C -1.488 172.958 174.900 -0.757 0.000 1.408 198 G CA -0.427 44.206 45.100 -0.777 0.000 0.852 198 G HN 0.320 nan 8.290 nan 0.000 0.487 199 K N 1.037 121.117 120.400 -0.534 0.000 2.579 199 K HA 0.260 4.574 4.320 -0.010 0.000 0.250 199 K C -0.881 175.589 176.600 -0.217 0.000 0.952 199 K CA -0.726 55.186 56.287 -0.625 0.000 0.857 199 K CB 1.745 33.531 32.500 -1.190 0.000 1.123 199 K HN 0.398 nan 8.250 nan 0.000 0.433 200 K N 5.119 125.511 120.400 -0.013 0.000 2.278 200 K HA 0.136 4.450 4.320 -0.010 0.000 0.289 200 K C -0.171 176.374 176.600 -0.092 0.000 1.080 200 K CA -0.318 55.972 56.287 0.004 0.000 0.934 200 K CB -0.315 32.202 32.500 0.029 0.000 1.093 200 K HN 0.517 nan 8.250 nan 0.000 0.459 201 L N 0.291 121.449 121.223 -0.108 0.000 2.272 201 L HA 0.521 4.855 4.340 -0.010 0.000 0.289 201 L C 0.667 177.499 176.870 -0.063 0.000 1.032 201 L CA -0.761 54.014 54.840 -0.108 0.000 0.810 201 L CB 1.319 43.300 42.059 -0.130 0.000 1.205 201 L HN 0.629 nan 8.230 nan 0.000 0.422 202 G N 1.695 110.468 108.800 -0.045 0.000 2.334 202 G HA2 -0.261 3.693 3.960 -0.010 0.000 0.279 202 G HA3 -0.261 3.693 3.960 -0.010 0.000 0.279 202 G C 0.073 174.966 174.900 -0.013 0.000 0.918 202 G CA 0.685 45.771 45.100 -0.024 0.000 1.314 202 G HN 1.023 nan 8.290 nan 0.000 0.463 203 E N -0.976 119.218 120.200 -0.010 0.000 5.940 203 E HA -0.196 4.149 4.350 -0.010 0.000 0.304 203 E C 1.090 177.699 176.600 0.014 0.000 1.429 203 E CA 0.639 57.040 56.400 0.001 0.000 1.225 203 E CB -1.216 28.488 29.700 0.008 0.000 0.904 203 E HN 1.399 nan 8.360 nan 0.000 0.317 204 S N -1.923 113.784 115.700 0.011 0.000 2.105 204 S HA -0.277 4.188 4.470 -0.010 0.000 0.242 204 S C 0.176 174.786 174.600 0.016 0.000 1.128 204 S CA 1.364 59.584 58.200 0.035 0.000 1.482 204 S CB -0.568 62.681 63.200 0.082 0.000 1.865 204 S HN 1.207 nan 8.310 nan 0.000 0.577 205 A N 1.077 123.884 122.820 -0.022 0.000 2.276 205 A HA 0.762 5.077 4.320 -0.010 0.000 0.316 205 A C 0.077 177.595 177.584 -0.109 0.000 1.229 205 A CA -0.029 51.945 52.037 -0.103 0.000 0.851 205 A CB 1.102 20.037 19.000 -0.109 0.000 1.165 205 A HN 0.327 nan 8.150 nan 0.000 0.513 206 S N 0.683 116.302 115.700 -0.135 0.000 2.568 206 S HA 0.694 5.158 4.470 -0.010 0.000 0.293 206 S C -0.957 173.581 174.600 -0.103 0.000 1.089 206 S CA -0.366 57.798 58.200 -0.060 0.000 0.945 206 S CB 1.520 64.760 63.200 0.067 0.000 1.077 206 S HN 0.866 nan 8.310 nan 0.000 0.485 207 I N 2.520 123.038 120.570 -0.087 0.000 2.509 207 I HA 0.609 4.773 4.170 -0.010 0.000 0.293 207 I C -0.816 175.266 176.117 -0.058 0.000 1.020 207 I CA -0.316 60.935 61.300 -0.082 0.000 1.088 207 I CB 1.392 39.335 38.000 -0.095 0.000 1.267 207 I HN 0.836 nan 8.210 nan 0.000 0.430 208 E N 6.695 126.890 120.200 -0.009 0.000 2.408 208 E HA 0.907 5.251 4.350 -0.010 0.000 0.275 208 E C -1.944 174.684 176.600 0.046 0.000 0.935 208 E CA -1.323 55.076 56.400 -0.001 0.000 0.775 208 E CB 2.059 31.795 29.700 0.059 0.000 1.277 208 E HN 0.762 nan 8.360 nan 0.000 0.455 209 A N 0.600 123.457 122.820 0.062 0.000 2.594 209 A HA 0.925 5.240 4.320 -0.010 0.000 0.295 209 A C -0.549 177.114 177.584 0.131 0.000 1.071 209 A CA -0.202 51.897 52.037 0.103 0.000 0.685 209 A CB 1.923 20.979 19.000 0.093 0.000 1.285 209 A HN 1.104 nan 8.150 nan 0.000 0.405 210 G N 0.214 109.120 108.800 0.177 0.000 2.338 210 G HA2 0.639 4.593 3.960 -0.010 0.000 0.295 210 G HA3 0.639 4.593 3.960 -0.010 0.000 0.295 210 G C -3.578 171.481 174.900 0.264 0.000 1.461 210 G CA -0.380 44.837 45.100 0.196 0.000 0.817 210 G HN 0.678 nan 8.290 nan 0.000 0.556 211 P HA 0.740 nan 4.420 nan 0.000 0.281 211 P C -1.208 176.289 177.300 0.329 0.000 1.264 211 P CA -0.506 62.718 63.100 0.207 0.000 0.824 211 P CB 1.413 33.173 31.700 0.101 0.000 1.092 212 F N -1.325 118.719 119.950 0.157 0.000 2.686 212 F HA 0.690 5.212 4.527 -0.009 0.000 0.311 212 F C -2.191 173.685 175.800 0.126 0.000 1.128 212 F CA -1.391 56.689 58.000 0.133 0.000 0.946 212 F CB 1.303 40.498 39.000 0.324 0.000 1.336 212 F HN 0.296 nan 8.300 nan 0.000 0.457 213 Y N 1.794 122.111 120.300 0.028 0.000 2.421 213 Y HA 0.703 5.247 4.550 -0.010 0.000 0.339 213 Y C -1.594 174.230 175.900 -0.127 0.000 0.996 213 Y CA -0.927 57.052 58.100 -0.202 0.000 1.046 213 Y CB 1.887 40.201 38.460 -0.243 0.000 1.226 213 Y HN 0.738 nan 8.280 nan 0.000 0.445 214 K N 4.763 124.620 120.400 -0.905 0.000 2.435 214 K HA 0.437 4.752 4.320 -0.010 0.000 0.251 214 K C -1.687 174.161 176.600 -1.253 0.000 0.954 214 K CA -1.186 54.606 56.287 -0.825 0.000 0.820 214 K CB 2.922 35.247 32.500 -0.292 0.000 1.292 214 K HN 0.727 nan 8.250 nan 0.000 0.436 215 Q N 1.845 120.967 119.800 -1.129 0.000 2.289 215 Q HA 0.416 4.750 4.340 -0.010 0.000 0.270 215 Q C -1.743 173.801 176.000 -0.760 0.000 1.038 215 Q CA -0.832 54.385 55.803 -0.977 0.000 0.812 215 Q CB 2.292 30.320 28.738 -1.182 0.000 1.300 215 Q HN 0.437 nan 8.270 nan 0.000 0.427 216 R N 1.152 121.307 120.500 -0.575 0.000 2.628 216 R HA 0.655 4.989 4.340 -0.010 0.000 0.288 216 R C -1.739 174.242 176.300 -0.532 0.000 0.980 216 R CA -0.051 55.707 56.100 -0.569 0.000 0.891 216 R CB 2.353 32.389 30.300 -0.440 0.000 1.188 216 R HN 0.576 nan 8.270 nan 0.000 0.450 217 T N 3.781 117.961 114.554 -0.623 0.000 2.886 217 T HA 0.491 4.835 4.350 -0.010 0.000 0.292 217 T C -1.425 173.044 174.700 -0.385 0.000 1.012 217 T CA -0.417 61.465 62.100 -0.362 0.000 0.982 217 T CB 0.757 69.522 68.868 -0.173 0.000 1.018 217 T HN 0.371 nan 8.240 nan 0.000 0.451 218 Y N 1.953 122.279 120.300 0.043 0.000 2.376 218 Y HA 0.466 5.009 4.550 -0.011 0.000 0.340 218 Y C 0.594 176.545 175.900 0.086 0.000 0.965 218 Y CA -1.391 56.756 58.100 0.078 0.000 1.078 218 Y CB 1.488 39.980 38.460 0.053 0.000 1.193 218 Y HN 0.550 nan 8.280 nan 0.000 0.452 219 K N 1.957 122.503 120.400 0.243 0.000 2.219 219 K HA 0.159 4.474 4.320 -0.010 0.000 0.258 219 K C -0.136 176.542 176.600 0.130 0.000 1.008 219 K CA -0.689 55.699 56.287 0.169 0.000 0.928 219 K CB 1.059 33.649 32.500 0.149 0.000 0.983 219 K HN 0.768 nan 8.250 nan 0.000 0.484 220 E N 1.512 121.769 120.200 0.094 0.000 2.413 220 E HA -0.048 4.296 4.350 -0.010 0.000 0.263 220 E C -0.449 176.193 176.600 0.071 0.000 1.015 220 E CA -0.291 56.147 56.400 0.064 0.000 0.916 220 E CB 0.671 30.404 29.700 0.055 0.000 0.947 220 E HN 0.700 nan 8.360 nan 0.000 0.440 221 S N 2.752 118.490 115.700 0.064 0.000 2.624 221 S HA 0.387 4.851 4.470 -0.010 0.000 0.263 221 S C 0.654 175.325 174.600 0.118 0.000 1.287 221 S CA -0.484 57.767 58.200 0.085 0.000 0.990 221 S CB 1.329 64.573 63.200 0.074 0.000 0.950 221 S HN 0.617 nan 8.310 nan 0.000 0.561 222 G N 0.055 108.926 108.800 0.118 0.000 2.667 222 G HA2 0.337 4.291 3.960 -0.010 0.000 0.250 222 G HA3 0.337 4.291 3.960 -0.010 0.000 0.250 222 G C -0.511 174.519 174.900 0.217 0.000 1.212 222 G CA -0.784 44.392 45.100 0.127 0.000 0.874 222 G HN 0.834 nan 8.290 nan 0.000 0.561 223 E N -0.737 119.563 120.200 0.167 0.000 2.373 223 E HA 0.445 4.789 4.350 -0.010 0.000 0.267 223 E C -0.510 176.261 176.600 0.284 0.000 1.032 223 E CA 0.210 56.708 56.400 0.163 0.000 0.889 223 E CB 0.918 30.654 29.700 0.060 0.000 0.984 223 E HN 0.447 nan 8.360 nan 0.000 0.425 224 F N -1.577 118.380 119.950 0.011 0.000 2.711 224 F HA 0.706 5.228 4.527 -0.009 0.000 0.313 224 F C -0.794 175.013 175.800 0.012 0.000 1.141 224 F CA -0.987 57.022 58.000 0.015 0.000 0.941 224 F CB 1.365 40.378 39.000 0.021 0.000 1.349 224 F HN 0.219 nan 8.300 nan 0.000 0.464 225 S N 0.213 115.942 115.700 0.047 0.000 2.709 225 S HA 0.899 5.363 4.470 -0.010 0.000 0.302 225 S C -0.760 173.877 174.600 0.061 0.000 1.127 225 S CA -0.376 57.786 58.200 -0.062 0.000 0.905 225 S CB 2.158 65.344 63.200 -0.022 0.000 1.151 225 S HN 0.956 nan 8.310 nan 0.000 0.510 226 V N -1.448 118.473 119.914 0.012 0.000 3.119 226 V HA 0.819 4.933 4.120 -0.010 0.000 0.311 226 V C -0.760 175.352 176.094 0.029 0.000 1.259 226 V CA -0.835 61.497 62.300 0.055 0.000 1.067 226 V CB 1.460 33.314 31.823 0.051 0.000 1.123 226 V HN 0.739 nan 8.190 nan 0.000 0.463 227 T N 1.148 115.721 114.554 0.032 0.000 2.786 227 T HA 0.670 5.014 4.350 -0.010 0.000 0.283 227 T C -0.412 174.298 174.700 0.016 0.000 0.992 227 T CA -0.155 61.958 62.100 0.021 0.000 0.954 227 T CB 1.247 70.130 68.868 0.024 0.000 0.934 227 T HN 0.937 nan 8.240 nan 0.000 0.440 228 T N 2.692 117.252 114.554 0.011 0.000 2.863 228 T HA 0.335 4.680 4.350 -0.010 0.000 0.285 228 T C 1.280 175.986 174.700 0.011 0.000 1.009 228 T CA -0.899 61.207 62.100 0.011 0.000 0.989 228 T CB 2.130 71.001 68.868 0.005 0.000 1.004 228 T HN 0.432 nan 8.240 nan 0.000 0.455 229 K N 1.138 121.546 120.400 0.014 0.000 2.286 229 K HA -0.088 4.226 4.320 -0.010 0.000 0.203 229 K C 1.469 178.075 176.600 0.009 0.000 1.045 229 K CA 1.364 57.659 56.287 0.013 0.000 0.935 229 K CB 0.003 32.513 32.500 0.016 0.000 0.737 229 K HN 0.608 nan 8.250 nan 0.000 0.460 230 S N -0.839 114.865 115.700 0.008 0.000 2.574 230 S HA 0.376 4.840 4.470 -0.010 0.000 0.242 230 S C 0.339 174.939 174.600 0.001 0.000 0.982 230 S CA -0.220 57.983 58.200 0.004 0.000 0.977 230 S CB 1.154 64.356 63.200 0.004 0.000 0.814 230 S HN 0.372 nan 8.310 nan 0.000 0.464 231 G N 0.508 109.309 108.800 0.001 0.000 2.369 231 G HA2 0.172 4.126 3.960 -0.010 0.000 0.295 231 G HA3 0.172 4.126 3.960 -0.010 0.000 0.295 231 G C -2.271 172.627 174.900 -0.003 0.000 1.298 231 G CA -0.900 44.199 45.100 -0.002 0.000 0.940 231 G HN 0.137 nan 8.290 nan 0.000 0.536 232 D N -0.895 119.501 120.400 -0.007 0.000 2.340 232 D HA 0.660 5.294 4.640 -0.010 0.000 0.251 232 D C -0.270 176.014 176.300 -0.025 0.000 1.080 232 D CA 0.077 54.071 54.000 -0.010 0.000 0.971 232 D CB 2.008 42.803 40.800 -0.009 0.000 1.137 232 D HN 0.384 nan 8.370 nan 0.000 0.475 233 V N 0.593 120.481 119.914 -0.044 0.000 2.851 233 V HA 0.182 4.296 4.120 -0.010 0.000 0.307 233 V C -0.189 175.832 176.094 -0.122 0.000 1.129 233 V CA -0.822 61.437 62.300 -0.069 0.000 0.932 233 V CB 2.125 33.910 31.823 -0.063 0.000 1.024 233 V HN 0.485 nan 8.190 nan 0.000 0.426 234 S N 4.408 120.028 115.700 -0.133 0.000 2.513 234 S HA 0.795 5.259 4.470 -0.010 0.000 0.276 234 S C -0.810 173.620 174.600 -0.284 0.000 1.254 234 S CA -0.305 57.778 58.200 -0.196 0.000 1.053 234 S CB 0.124 63.248 63.200 -0.127 0.000 0.958 234 S HN 0.522 nan 8.310 nan 0.000 0.491 235 L N 3.508 124.412 121.223 -0.530 0.000 2.388 235 L HA 0.627 4.961 4.340 -0.010 0.000 0.264 235 L C -0.196 176.299 176.870 -0.625 0.000 0.998 235 L CA -0.810 53.648 54.840 -0.637 0.000 0.817 235 L CB 2.590 44.097 42.059 -0.921 0.000 1.338 235 L HN 0.732 nan 8.230 nan 0.000 0.414 236 T N 0.061 114.479 114.554 -0.226 0.000 2.893 236 T HA 0.672 5.017 4.350 -0.010 0.000 0.293 236 T C -0.704 174.039 174.700 0.070 0.000 1.027 236 T CA -0.557 61.552 62.100 0.014 0.000 0.988 236 T CB 1.448 70.315 68.868 -0.002 0.000 1.043 236 T HN 0.268 nan 8.240 nan 0.000 0.461 237 I N 5.002 125.644 120.570 0.120 0.000 2.352 237 I HA 0.351 4.515 4.170 -0.010 0.000 0.290 237 I C -2.116 173.949 176.117 -0.086 0.000 1.036 237 I CA -2.223 59.007 61.300 -0.118 0.000 1.336 237 I CB 1.279 39.061 38.000 -0.365 0.000 1.407 237 I HN 0.508 nan 8.210 nan 0.000 0.497 238 P HA 0.046 nan 4.420 nan 0.000 0.271 238 P C -0.676 176.622 177.300 -0.004 0.000 1.218 238 P CA -0.640 62.441 63.100 -0.032 0.000 0.780 238 P CB 0.474 32.156 31.700 -0.029 0.000 0.901 239 K N 1.335 121.755 120.400 0.034 0.000 2.524 239 K HA 0.106 4.421 4.320 -0.010 0.000 0.279 239 K C -0.545 176.099 176.600 0.073 0.000 0.993 239 K CA 0.753 57.082 56.287 0.070 0.000 1.030 239 K CB -0.205 32.338 32.500 0.072 0.000 0.891 239 K HN 0.401 nan 8.250 nan 0.000 0.488 240 T N 2.590 117.217 114.554 0.123 0.000 2.841 240 T HA 0.222 4.566 4.350 -0.010 0.000 0.285 240 T C -1.339 173.433 174.700 0.121 0.000 0.991 240 T CA -0.615 61.565 62.100 0.134 0.000 0.966 240 T CB 1.533 70.515 68.868 0.189 0.000 0.962 240 T HN 0.428 nan 8.240 nan 0.000 0.438 241 S N 3.675 119.408 115.700 0.056 0.000 2.659 241 S HA 0.630 5.094 4.470 -0.010 0.000 0.312 241 S C -0.800 173.776 174.600 -0.040 0.000 1.114 241 S CA -0.732 57.462 58.200 -0.009 0.000 1.063 241 S CB 0.101 63.306 63.200 0.007 0.000 0.996 241 S HN 0.486 nan 8.310 nan 0.000 0.478 242 I N 4.977 125.485 120.570 -0.104 0.000 2.441 242 I HA 0.547 4.711 4.170 -0.010 0.000 0.295 242 I C 0.214 176.194 176.117 -0.228 0.000 0.994 242 I CA -0.608 60.617 61.300 -0.124 0.000 1.144 242 I CB 1.671 39.612 38.000 -0.098 0.000 1.314 242 I HN 0.594 nan 8.210 nan 0.000 0.445 243 R N 3.991 124.369 120.500 -0.203 0.000 2.621 243 R HA 0.615 4.950 4.340 -0.010 0.000 0.292 243 R C -0.734 175.374 176.300 -0.320 0.000 0.969 243 R CA -0.815 55.085 56.100 -0.333 0.000 0.887 243 R CB 2.922 33.128 30.300 -0.157 0.000 1.180 243 R HN 0.592 nan 8.270 nan 0.000 0.450 244 E N 2.544 122.402 120.200 -0.569 0.000 2.256 244 E HA 0.339 4.683 4.350 -0.010 0.000 0.268 244 E C -1.623 174.644 176.600 -0.556 0.000 0.877 244 E CA -0.643 55.531 56.400 -0.377 0.000 0.757 244 E CB 1.417 30.974 29.700 -0.238 0.000 1.183 244 E HN 0.469 nan 8.360 nan 0.000 0.418 245 Y N 1.590 121.759 120.300 -0.218 0.000 2.376 245 Y HA 0.708 5.253 4.550 -0.009 0.000 0.340 245 Y C 0.559 176.187 175.900 -0.452 0.000 0.965 245 Y CA -0.449 57.496 58.100 -0.257 0.000 1.078 245 Y CB 2.555 40.973 38.460 -0.071 0.000 1.193 245 Y HN 0.632 nan 8.280 nan 0.000 0.452 246 G N 1.812 110.193 108.800 -0.698 0.000 2.663 246 G HA2 0.601 4.555 3.960 -0.010 0.000 0.299 246 G HA3 0.601 4.555 3.960 -0.010 0.000 0.299 246 G C -2.446 172.259 174.900 -0.326 0.000 1.372 246 G CA -0.919 43.805 45.100 -0.626 0.000 0.781 246 G HN 0.553 nan 8.290 nan 0.000 0.491 247 L N 0.374 121.627 121.223 0.050 0.000 2.333 247 L HA 0.748 5.083 4.340 -0.010 0.000 0.280 247 L C 0.073 177.185 176.870 0.403 0.000 1.004 247 L CA -0.887 54.081 54.840 0.213 0.000 0.820 247 L CB 1.666 43.805 42.059 0.133 0.000 1.247 247 L HN 0.562 nan 8.230 nan 0.000 0.416 248 R N 3.734 124.498 120.500 0.440 0.000 2.514 248 R HA 0.751 5.085 4.340 -0.010 0.000 0.301 248 R C -1.800 174.634 176.300 0.224 0.000 0.962 248 R CA -0.556 55.751 56.100 0.345 0.000 0.882 248 R CB 1.830 32.273 30.300 0.240 0.000 1.143 248 R HN 0.464 nan 8.270 nan 0.000 0.452 249 V N 3.149 123.179 119.914 0.194 0.000 2.540 249 V HA 0.705 4.819 4.120 -0.010 0.000 0.302 249 V C 0.123 176.300 176.094 0.140 0.000 1.035 249 V CA -0.594 61.788 62.300 0.137 0.000 0.873 249 V CB 1.811 33.700 31.823 0.110 0.000 0.992 249 V HN 0.969 nan 8.190 nan 0.000 0.428 250 G N 3.849 112.710 108.800 0.102 0.000 2.612 250 G HA2 0.804 4.758 3.960 -0.010 0.000 0.298 250 G HA3 0.804 4.758 3.960 -0.010 0.000 0.298 250 G C -1.441 173.477 174.900 0.030 0.000 1.336 250 G CA -0.616 44.543 45.100 0.098 0.000 0.953 250 G HN 0.578 nan 8.290 nan 0.000 0.482 251 I N 0.876 121.448 120.570 0.004 0.000 2.406 251 I HA 0.391 4.555 4.170 -0.010 0.000 0.290 251 I C -0.163 175.843 176.117 -0.186 0.000 0.999 251 I CA -0.730 60.480 61.300 -0.151 0.000 1.124 251 I CB 2.263 40.125 38.000 -0.231 0.000 1.289 251 I HN 0.295 nan 8.210 nan 0.000 0.441 252 K N 6.974 127.236 120.400 -0.230 0.000 2.307 252 K HA 0.552 4.866 4.320 -0.010 0.000 0.263 252 K C -1.381 175.094 176.600 -0.208 0.000 0.973 252 K CA -0.368 55.853 56.287 -0.111 0.000 0.846 252 K CB 1.017 33.503 32.500 -0.023 0.000 1.100 252 K HN 0.288 nan 8.250 nan 0.000 0.438 253 F N 0.000 120.008 119.950 0.096 0.000 2.286 253 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 253 F CA 0.000 58.065 58.000 0.108 0.000 1.383 253 F CB 0.000 39.081 39.000 0.134 0.000 1.145 253 F HN 0.000 nan 8.300 nan 0.000 0.574