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 2pw2_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPXXXX XXXXXTAALG cLVKDYFPEP DATA SEQUENCE VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSSX XXQTYTcNVN DATA SEQUENCE HKPSNTKVDK RVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.327 176.300 0.045 0.000 0.893 1 R CA 0.000 56.118 56.100 0.030 0.000 0.921 1 R CB 0.000 30.318 30.300 0.029 0.000 0.687 2 I N 3.135 123.728 120.570 0.040 0.000 2.392 2 I HA 0.453 4.624 4.170 0.001 0.000 0.295 2 I C -0.117 176.059 176.117 0.097 0.000 0.985 2 I CA -0.462 60.884 61.300 0.078 0.000 1.221 2 I CB 2.142 40.128 38.000 -0.023 0.000 1.366 2 I HN 0.740 nan 8.210 nan 0.000 0.467 3 T N 4.130 118.771 114.554 0.145 0.000 2.916 3 T HA 0.797 5.147 4.350 0.001 0.000 0.305 3 T C -0.896 173.918 174.700 0.190 0.000 1.119 3 T CA -0.798 61.384 62.100 0.136 0.000 1.008 3 T CB 1.836 70.760 68.868 0.092 0.000 1.129 3 T HN 0.246 nan 8.240 nan 0.000 0.480 4 L N 1.119 122.444 121.223 0.171 0.000 2.371 4 L HA 0.808 5.149 4.340 0.001 0.000 0.262 4 L C -0.431 176.516 176.870 0.127 0.000 1.006 4 L CA -0.743 54.203 54.840 0.177 0.000 0.818 4 L CB 2.471 44.617 42.059 0.145 0.000 1.354 4 L HN 0.853 nan 8.230 nan 0.000 0.415 5 K N 1.124 121.590 120.400 0.110 0.000 2.525 5 K HA 0.568 4.889 4.320 0.001 0.000 0.254 5 K C -1.495 175.172 176.600 0.111 0.000 0.934 5 K CA -0.647 55.702 56.287 0.103 0.000 0.802 5 K CB 1.899 34.449 32.500 0.082 0.000 1.295 5 K HN 0.546 nan 8.250 nan 0.000 0.433 6 E N 1.118 121.399 120.200 0.136 0.000 2.266 6 E HA 0.318 4.669 4.350 0.001 0.000 0.277 6 E C -0.981 175.715 176.600 0.160 0.000 1.018 6 E CA -0.367 56.155 56.400 0.203 0.000 0.840 6 E CB 1.748 31.607 29.700 0.266 0.000 1.082 6 E HN 0.538 nan 8.360 nan 0.000 0.395 7 S N 0.856 116.655 115.700 0.166 0.000 2.569 7 S HA 0.949 5.419 4.470 0.001 0.000 0.280 7 S C -0.028 174.611 174.600 0.066 0.000 1.111 7 S CA -0.221 58.035 58.200 0.094 0.000 0.887 7 S CB 2.065 65.306 63.200 0.068 0.000 1.095 7 S HN 0.794 nan 8.310 nan 0.000 0.476 8 G N 0.882 109.698 108.800 0.026 0.000 2.343 8 G HA2 0.434 4.395 3.960 0.001 0.000 0.289 8 G HA3 0.434 4.395 3.960 0.001 0.000 0.289 8 G C -3.510 171.380 174.900 -0.016 0.000 1.295 8 G CA -0.585 44.507 45.100 -0.014 0.000 0.869 8 G HN 0.772 nan 8.290 nan 0.000 0.522 9 P HA 0.353 nan 4.420 nan 0.000 0.286 9 P C -2.060 175.234 177.300 -0.010 0.000 1.269 9 P CA -1.375 61.714 63.100 -0.018 0.000 0.787 9 P CB 2.256 33.941 31.700 -0.024 0.000 0.920 10 P HA 0.030 nan 4.420 nan 0.000 0.225 10 P C 0.098 177.432 177.300 0.057 0.000 1.156 10 P CA 0.761 63.880 63.100 0.031 0.000 0.787 10 P CB 0.444 32.161 31.700 0.028 0.000 0.802 11 L N -0.619 120.640 121.223 0.060 0.000 2.386 11 L HA 0.444 4.785 4.340 0.001 0.000 0.271 11 L C -0.406 176.498 176.870 0.056 0.000 0.993 11 L CA -0.765 54.136 54.840 0.101 0.000 0.819 11 L CB 2.603 44.757 42.059 0.158 0.000 1.294 11 L HN -0.344 nan 8.230 nan 0.000 0.414 12 V N 2.103 122.046 119.914 0.049 0.000 2.932 12 V HA 0.482 4.603 4.120 0.001 0.000 0.307 12 V C -0.547 175.549 176.094 0.004 0.000 1.147 12 V CA -1.161 61.143 62.300 0.006 0.000 0.951 12 V CB 2.476 34.280 31.823 -0.031 0.000 1.031 12 V HN 0.584 nan 8.190 nan 0.000 0.426 13 K N 3.206 123.596 120.400 -0.015 0.000 2.118 13 K HA 0.501 4.822 4.320 0.001 0.000 0.267 13 K C -2.678 173.899 176.600 -0.039 0.000 0.991 13 K CA -1.739 54.527 56.287 -0.034 0.000 0.916 13 K CB 1.307 33.784 32.500 -0.039 0.000 1.041 13 K HN 0.346 nan 8.250 nan 0.000 0.455 14 P HA -0.129 nan 4.420 nan 0.000 0.265 14 P C 0.130 177.406 177.300 -0.039 0.000 1.187 14 P CA 1.016 64.091 63.100 -0.042 0.000 0.766 14 P CB 0.471 32.142 31.700 -0.049 0.000 0.820 15 T N -1.550 112.982 114.554 -0.037 0.000 7.113 15 T HA -0.227 4.123 4.350 0.001 0.000 0.290 15 T C 0.355 175.032 174.700 -0.039 0.000 2.138 15 T CA 0.683 62.762 62.100 -0.036 0.000 3.555 15 T CB -2.146 66.702 68.868 -0.033 0.000 1.347 15 T HN 0.502 nan 8.240 nan 0.000 0.958 16 Q N 1.303 121.079 119.800 -0.041 0.000 2.407 16 Q HA 0.577 4.917 4.340 0.001 0.000 0.214 16 Q C -0.137 175.829 176.000 -0.057 0.000 1.043 16 Q CA -0.023 55.753 55.803 -0.045 0.000 0.983 16 Q CB 0.640 29.352 28.738 -0.042 0.000 1.211 16 Q HN 0.460 nan 8.270 nan 0.000 0.564 17 T N 1.500 116.017 114.554 -0.062 0.000 2.795 17 T HA 0.418 4.768 4.350 0.001 0.000 0.282 17 T C -0.952 173.690 174.700 -0.098 0.000 0.980 17 T CA -0.591 61.462 62.100 -0.079 0.000 1.012 17 T CB 0.621 69.446 68.868 -0.072 0.000 0.936 17 T HN 0.242 nan 8.240 nan 0.000 0.457 18 L N 3.612 124.754 121.223 -0.134 0.000 2.296 18 L HA 0.588 4.929 4.340 0.001 0.000 0.286 18 L C -0.345 176.398 176.870 -0.211 0.000 1.023 18 L CA 0.092 54.824 54.840 -0.181 0.000 0.812 18 L CB 1.374 43.286 42.059 -0.245 0.000 1.223 18 L HN 0.576 nan 8.230 nan 0.000 0.421 19 T N 6.694 121.136 114.554 -0.187 0.000 2.809 19 T HA 0.544 4.894 4.350 0.001 0.000 0.296 19 T C -0.308 174.272 174.700 -0.200 0.000 1.015 19 T CA -0.273 61.719 62.100 -0.181 0.000 0.954 19 T CB 0.456 69.258 68.868 -0.110 0.000 0.950 19 T HN 0.426 nan 8.240 nan 0.000 0.450 20 L N 2.853 123.895 121.223 -0.301 0.000 2.325 20 L HA 0.649 4.989 4.340 0.001 0.000 0.278 20 L C 0.241 177.067 176.870 -0.074 0.000 1.023 20 L CA -0.782 53.895 54.840 -0.273 0.000 0.811 20 L CB 1.892 43.569 42.059 -0.638 0.000 1.249 20 L HN 0.522 nan 8.230 nan 0.000 0.431 21 T N 0.671 115.312 114.554 0.144 0.000 2.841 21 T HA 0.247 4.598 4.350 0.001 0.000 0.283 21 T C -0.997 173.938 174.700 0.392 0.000 1.000 21 T CA -0.365 61.886 62.100 0.251 0.000 0.977 21 T CB 1.624 70.563 68.868 0.118 0.000 0.979 21 T HN 0.614 nan 8.240 nan 0.000 0.446 22 c N 3.814 122.661 118.600 0.410 0.000 2.291 22 c HA 0.665 5.236 4.570 0.001 0.000 0.322 22 c C 0.136 174.343 174.090 0.194 0.000 1.205 22 c CA -0.414 56.058 56.329 0.239 0.000 1.495 22 c CB -1.246 41.288 42.510 0.041 0.000 2.127 22 c HN 0.878 nan 8.230 nan 0.000 0.452 23 S N 5.876 121.639 115.700 0.104 0.000 2.457 23 S HA 0.743 5.213 4.470 0.001 0.000 0.289 23 S C -0.519 174.087 174.600 0.009 0.000 1.163 23 S CA -0.369 57.807 58.200 -0.040 0.000 1.078 23 S CB 0.439 63.605 63.200 -0.057 0.000 0.987 23 S HN 0.724 nan 8.310 nan 0.000 0.482 24 F N 0.190 120.066 119.950 -0.124 0.000 2.618 24 F HA 0.938 5.466 4.527 0.001 0.000 0.332 24 F C -0.113 175.520 175.800 -0.278 0.000 1.061 24 F CA -1.123 56.761 58.000 -0.192 0.000 0.974 24 F CB 1.229 40.045 39.000 -0.307 0.000 1.310 24 F HN 0.478 nan 8.300 nan 0.000 0.491 25 S N -1.253 114.447 115.700 0.000 0.000 2.537 25 S HA 0.671 5.141 4.470 0.001 0.000 0.271 25 S C -0.182 174.437 174.600 0.031 0.000 1.148 25 S CA -0.372 57.789 58.200 -0.064 0.000 0.868 25 S CB 1.072 64.240 63.200 -0.054 0.000 1.115 25 S HN 2.325 nan 8.310 nan 0.000 0.461 26 G N 0.485 109.304 108.800 0.031 0.000 2.218 26 G HA2 -0.006 3.954 3.960 0.001 0.000 0.216 26 G HA3 -0.006 3.954 3.960 0.001 0.000 0.216 26 G C -0.254 174.772 174.900 0.210 0.000 0.994 26 G CA 0.249 45.414 45.100 0.109 0.000 0.637 26 G HN 2.017 nan 8.290 nan 0.000 0.505 27 F N -0.455 119.563 119.950 0.112 0.000 2.713 27 F HA 0.868 5.395 4.527 0.001 0.000 0.311 27 F C -0.588 175.360 175.800 0.246 0.000 1.141 27 F CA -0.816 57.246 58.000 0.104 0.000 0.939 27 F CB 1.300 40.294 39.000 -0.010 0.000 1.325 27 F HN 0.298 nan 8.300 nan 0.000 0.453 28 S N 1.027 116.949 115.700 0.370 0.000 2.568 28 S HA 0.605 5.076 4.470 0.001 0.000 0.302 28 S C -0.501 174.327 174.600 0.379 0.000 1.082 28 S CA -0.793 57.589 58.200 0.304 0.000 1.009 28 S CB 1.502 64.817 63.200 0.192 0.000 1.069 28 S HN 0.837 nan 8.310 nan 0.000 0.500 29 L N 3.539 124.965 121.223 0.338 0.000 2.888 29 L HA 0.235 4.576 4.340 0.001 0.000 0.237 29 L C 0.839 177.817 176.870 0.180 0.000 1.288 29 L CA -0.021 54.971 54.840 0.254 0.000 1.110 29 L CB -0.217 41.997 42.059 0.258 0.000 1.441 29 L HN 0.811 nan 8.230 nan 0.000 0.474 30 S N -4.557 111.248 115.700 0.175 0.000 2.687 30 S HA 0.177 4.648 4.470 0.001 0.000 0.247 30 S C 0.285 174.976 174.600 0.150 0.000 1.050 30 S CA -0.641 57.643 58.200 0.139 0.000 1.063 30 S CB 0.401 63.674 63.200 0.120 0.000 1.039 30 S HN 0.142 nan 8.310 nan 0.000 0.580 31 D N 2.459 122.962 120.400 0.172 0.000 2.350 31 D HA 0.291 4.932 4.640 0.001 0.000 0.249 31 D C -0.481 175.914 176.300 0.160 0.000 1.119 31 D CA -0.417 53.692 54.000 0.182 0.000 0.886 31 D CB 0.332 41.255 40.800 0.204 0.000 1.195 31 D HN 0.274 nan 8.370 nan 0.000 0.437 32 F N 1.597 121.584 119.950 0.062 0.000 2.590 32 F HA 0.242 4.770 4.527 0.001 0.000 0.389 32 F C 1.643 177.458 175.800 0.024 0.000 1.049 32 F CA 1.017 59.039 58.000 0.037 0.000 1.199 32 F CB 0.114 39.128 39.000 0.023 0.000 1.058 32 F HN 0.575 nan 8.300 nan 0.000 0.556 33 G N 3.641 111.804 108.800 -1.063 0.000 2.220 33 G HA2 -0.279 3.682 3.960 0.001 0.000 0.269 33 G HA3 -0.279 3.682 3.960 0.001 0.000 0.269 33 G C 0.240 174.964 174.900 -0.293 0.000 0.977 33 G CA 0.198 44.795 45.100 -0.839 0.000 0.634 33 G HN 0.785 nan 8.290 nan 0.000 0.539 34 V N 0.480 120.283 119.914 -0.184 0.000 3.139 34 V HA 0.555 4.676 4.120 0.001 0.000 0.307 34 V C 1.129 177.156 176.094 -0.112 0.000 1.095 34 V CA 1.032 63.228 62.300 -0.173 0.000 1.160 34 V CB 1.256 33.017 31.823 -0.103 0.000 1.003 34 V HN 1.523 nan 8.190 nan 0.000 0.489 35 G N 1.438 109.950 108.800 -0.479 0.000 2.489 35 G HA2 0.467 4.428 3.960 0.001 0.000 0.291 35 G HA3 0.467 4.428 3.960 0.001 0.000 0.291 35 G C -2.314 172.257 174.900 -0.548 0.000 1.487 35 G CA -0.818 44.027 45.100 -0.425 0.000 0.795 35 G HN 0.552 nan 8.290 nan 0.000 0.513 36 W N -0.207 120.879 121.300 -0.356 0.000 2.632 36 W HA 0.774 5.434 4.660 0.001 0.000 0.328 36 W C -0.512 175.860 176.519 -0.245 0.000 1.044 36 W CA -0.617 56.597 57.345 -0.218 0.000 1.225 36 W CB 2.247 31.627 29.460 -0.133 0.000 1.396 36 W HN 0.354 nan 8.180 nan 0.000 0.499 37 I N 3.246 123.929 120.570 0.188 0.000 2.607 37 I HA 0.436 4.607 4.170 0.001 0.000 0.290 37 I C -0.183 176.125 176.117 0.318 0.000 1.129 37 I CA -1.070 60.359 61.300 0.215 0.000 1.042 37 I CB 1.832 39.986 38.000 0.256 0.000 1.242 37 I HN 0.414 nan 8.210 nan 0.000 0.421 38 R N 3.984 124.555 120.500 0.119 0.000 2.856 38 R HA 0.833 5.174 4.340 0.001 0.000 0.258 38 R C -0.984 175.334 176.300 0.030 0.000 1.066 38 R CA -0.935 55.068 56.100 -0.160 0.000 1.045 38 R CB 1.712 31.552 30.300 -0.766 0.000 1.178 38 R HN 0.622 nan 8.270 nan 0.000 0.499 39 Q N 1.063 120.830 119.800 -0.055 0.000 2.374 39 Q HA 0.370 4.711 4.340 0.001 0.000 0.250 39 Q C -2.668 173.338 176.000 0.009 0.000 0.918 39 Q CA -2.087 53.761 55.803 0.075 0.000 0.778 39 Q CB 2.548 31.451 28.738 0.275 0.000 1.328 39 Q HN 0.456 nan 8.270 nan 0.000 0.445 40 P HA 0.129 nan 4.420 nan 0.000 0.270 40 P C -2.585 174.748 177.300 0.055 0.000 1.223 40 P CA -1.033 62.084 63.100 0.030 0.000 0.785 40 P CB 0.094 31.816 31.700 0.037 0.000 0.923 41 P HA 0.029 nan 4.420 nan 0.000 0.260 41 P C 0.900 178.242 177.300 0.070 0.000 1.185 41 P CA 1.458 64.604 63.100 0.076 0.000 0.763 41 P CB -0.264 31.492 31.700 0.094 0.000 0.776 42 G N 2.085 110.926 108.800 0.068 0.000 2.148 42 G HA2 -0.266 3.694 3.960 0.001 0.000 0.254 42 G HA3 -0.266 3.694 3.960 0.001 0.000 0.254 42 G C 0.162 175.094 174.900 0.054 0.000 0.981 42 G CA 0.126 45.262 45.100 0.060 0.000 0.670 42 G HN 0.522 nan 8.290 nan 0.000 0.528 43 K N -0.449 119.986 120.400 0.058 0.000 2.279 43 K HA 0.836 5.157 4.320 0.001 0.000 0.238 43 K C 0.609 177.245 176.600 0.060 0.000 1.084 43 K CA -0.434 55.886 56.287 0.054 0.000 0.885 43 K CB 1.376 33.907 32.500 0.052 0.000 1.319 43 K HN 0.458 nan 8.250 nan 0.000 0.494 44 A N 0.769 123.623 122.820 0.057 0.000 2.296 44 A HA 0.402 4.723 4.320 0.001 0.000 0.264 44 A C -0.155 177.483 177.584 0.089 0.000 1.097 44 A CA -0.485 51.589 52.037 0.062 0.000 0.811 44 A CB -0.092 18.940 19.000 0.054 0.000 1.072 44 A HN 0.542 nan 8.150 nan 0.000 0.495 45 L N 0.503 121.789 121.223 0.104 0.000 2.426 45 L HA 0.324 4.665 4.340 0.001 0.000 0.271 45 L C 0.645 177.616 176.870 0.168 0.000 1.169 45 L CA 0.225 55.162 54.840 0.162 0.000 0.836 45 L CB 0.391 42.561 42.059 0.184 0.000 1.112 45 L HN 0.787 nan 8.230 nan 0.000 0.465 46 E N 1.935 122.248 120.200 0.189 0.000 2.241 46 E HA 0.136 4.487 4.350 0.001 0.000 0.263 46 E C -1.635 175.120 176.600 0.259 0.000 0.882 46 E CA -0.779 55.737 56.400 0.193 0.000 0.769 46 E CB 1.341 31.116 29.700 0.125 0.000 1.185 46 E HN 0.479 nan 8.360 nan 0.000 0.415 47 W N 6.311 127.669 121.300 0.097 0.000 2.253 47 W HA 0.172 4.833 4.660 0.001 0.000 0.322 47 W C -0.174 176.410 176.519 0.108 0.000 1.342 47 W CA 0.015 57.417 57.345 0.095 0.000 1.218 47 W CB 0.545 30.045 29.460 0.066 0.000 1.205 47 W HN 0.658 nan 8.180 nan 0.000 0.551 48 L N 4.459 125.434 121.223 -0.414 0.000 2.433 48 L HA 0.554 4.895 4.340 0.001 0.000 0.200 48 L C 0.907 177.352 176.870 -0.709 0.000 1.059 48 L CA 0.401 55.038 54.840 -0.340 0.000 0.835 48 L CB -0.637 41.370 42.059 -0.086 0.000 1.076 48 L HN 0.516 nan 8.230 nan 0.000 0.481 49 A N -0.440 121.677 122.820 -1.173 0.000 2.490 49 A HA 0.678 4.998 4.320 0.001 0.000 0.292 49 A C -1.998 175.124 177.584 -0.770 0.000 1.047 49 A CA -0.337 51.083 52.037 -1.028 0.000 0.632 49 A CB 1.442 20.193 19.000 -0.416 0.000 1.323 49 A HN 0.018 nan 8.150 nan 0.000 0.448 50 I N -0.246 120.045 120.570 -0.464 0.000 2.842 50 I HA 0.759 4.930 4.170 0.001 0.000 0.297 50 I C -1.926 173.946 176.117 -0.409 0.000 1.380 50 I CA -0.742 60.346 61.300 -0.352 0.000 1.018 50 I CB 1.761 39.635 38.000 -0.210 0.000 1.311 50 I HN 0.874 nan 8.210 nan 0.000 0.439 51 I N 5.797 126.090 120.570 -0.461 0.000 2.686 51 I HA 0.511 4.682 4.170 0.001 0.000 0.295 51 I C -1.602 174.238 176.117 -0.461 0.000 1.114 51 I CA -0.406 60.690 61.300 -0.340 0.000 1.038 51 I CB 1.737 39.658 38.000 -0.130 0.000 1.238 51 I HN 0.581 nan 8.210 nan 0.000 0.420 52 Y N 3.585 123.842 120.300 -0.072 0.000 2.602 52 Y HA 0.333 4.884 4.550 0.001 0.000 0.330 52 Y C 1.497 177.366 175.900 -0.053 0.000 1.114 52 Y CA -0.567 57.476 58.100 -0.094 0.000 1.182 52 Y CB 1.544 39.930 38.460 -0.123 0.000 1.305 52 Y HN 0.464 nan 8.280 nan 0.000 0.502 53 S N 0.223 115.998 115.700 0.125 0.000 2.440 53 S HA -0.176 4.294 4.470 0.001 0.000 0.238 53 S C 0.960 175.610 174.600 0.083 0.000 1.010 53 S CA 1.696 59.950 58.200 0.089 0.000 0.972 53 S CB -0.420 62.819 63.200 0.065 0.000 0.774 53 S HN 0.788 nan 8.310 nan 0.000 0.501 54 D N -0.013 120.430 120.400 0.072 0.000 2.325 54 D HA 0.101 4.742 4.640 0.001 0.000 0.225 54 D C 0.118 176.461 176.300 0.072 0.000 1.096 54 D CA 0.161 54.197 54.000 0.059 0.000 0.844 54 D CB -0.424 40.390 40.800 0.023 0.000 0.925 54 D HN 0.135 nan 8.370 nan 0.000 0.513 55 D N -0.410 120.045 120.400 0.092 0.000 3.090 55 D HA -0.200 4.441 4.640 0.001 0.000 0.215 55 D C -0.867 175.489 176.300 0.093 0.000 1.140 55 D CA 0.851 54.902 54.000 0.085 0.000 0.937 55 D CB -1.162 39.680 40.800 0.070 0.000 1.108 55 D HN 0.400 nan 8.370 nan 0.000 0.420 56 D N 0.636 121.116 120.400 0.135 0.000 2.390 56 D HA 0.325 4.966 4.640 0.001 0.000 0.249 56 D C -0.214 176.193 176.300 0.178 0.000 1.144 56 D CA 0.453 54.544 54.000 0.152 0.000 0.880 56 D CB 0.523 41.404 40.800 0.135 0.000 1.182 56 D HN 0.196 nan 8.370 nan 0.000 0.451 57 K N 3.116 123.565 120.400 0.082 0.000 2.371 57 K HA 0.626 4.946 4.320 0.001 0.000 0.251 57 K C -0.449 176.096 176.600 -0.092 0.000 0.934 57 K CA -1.023 55.223 56.287 -0.068 0.000 0.798 57 K CB 2.103 34.524 32.500 -0.132 0.000 1.204 57 K HN 0.193 nan 8.250 nan 0.000 0.427 58 R N 1.949 122.309 120.500 -0.232 0.000 2.604 58 R HA 0.426 4.767 4.340 0.001 0.000 0.281 58 R C -1.360 174.777 176.300 -0.272 0.000 1.020 58 R CA -0.812 55.258 56.100 -0.051 0.000 0.899 58 R CB 1.247 31.696 30.300 0.247 0.000 1.205 58 R HN 0.596 nan 8.270 nan 0.000 0.450 59 Y N -0.778 119.628 120.300 0.177 0.000 2.598 59 Y HA 0.365 4.916 4.550 0.001 0.000 0.340 59 Y C 0.796 176.837 175.900 0.235 0.000 1.038 59 Y CA -0.728 57.420 58.100 0.079 0.000 1.100 59 Y CB 1.769 40.251 38.460 0.037 0.000 1.281 59 Y HN 0.468 nan 8.280 nan 0.000 0.488 60 S N 2.192 118.094 115.700 0.337 0.000 2.510 60 S HA 0.136 4.607 4.470 0.001 0.000 0.279 60 S C -1.867 172.883 174.600 0.251 0.000 1.284 60 S CA -1.105 57.307 58.200 0.355 0.000 1.059 60 S CB 0.612 63.955 63.200 0.240 0.000 0.901 60 S HN 0.425 nan 8.310 nan 0.000 0.491 61 P HA -0.113 nan 4.420 nan 0.000 0.215 61 P C 1.462 178.822 177.300 0.099 0.000 1.153 61 P CA 1.356 64.542 63.100 0.143 0.000 0.853 61 P CB -0.016 31.757 31.700 0.122 0.000 0.788 62 S N -2.004 113.756 115.700 0.101 0.000 2.522 62 S HA 0.033 4.504 4.470 0.001 0.000 0.227 62 S C 1.531 176.164 174.600 0.055 0.000 0.986 62 S CA 0.685 58.928 58.200 0.071 0.000 0.929 62 S CB -0.954 62.290 63.200 0.074 0.000 0.769 62 S HN 0.090 nan 8.310 nan 0.000 0.529 63 L N 0.543 121.804 121.223 0.064 0.000 2.817 63 L HA 0.318 4.659 4.340 0.001 0.000 0.248 63 L C 2.040 178.898 176.870 -0.020 0.000 1.133 63 L CA -0.021 54.838 54.840 0.031 0.000 0.935 63 L CB -0.216 41.874 42.059 0.051 0.000 1.266 63 L HN 0.176 nan 8.230 nan 0.000 0.535 64 N N 1.170 119.864 118.700 -0.010 0.000 2.103 64 N HA -0.311 4.430 4.740 0.001 0.000 0.200 64 N C 1.855 177.249 175.510 -0.193 0.000 1.016 64 N CA 2.783 55.771 53.050 -0.105 0.000 0.890 64 N CB -0.334 38.141 38.487 -0.019 0.000 1.075 64 N HN 0.406 nan 8.380 nan 0.000 0.506 65 T N -2.673 111.815 114.554 -0.110 0.000 2.946 65 T HA -0.089 4.262 4.350 0.001 0.000 0.271 65 T C 1.625 176.252 174.700 -0.121 0.000 1.104 65 T CA 1.230 63.265 62.100 -0.108 0.000 1.114 65 T CB -0.245 68.587 68.868 -0.062 0.000 0.867 65 T HN 0.351 nan 8.240 nan 0.000 0.513 66 R N -0.321 120.104 120.500 -0.124 0.000 2.437 66 R HA 0.474 4.815 4.340 0.001 0.000 0.257 66 R C -0.062 176.152 176.300 -0.143 0.000 0.927 66 R CA -0.165 55.868 56.100 -0.112 0.000 1.078 66 R CB 0.506 30.763 30.300 -0.072 0.000 1.161 66 R HN 0.352 nan 8.270 nan 0.000 0.529 67 L N 0.548 121.641 121.223 -0.216 0.000 2.334 67 L HA 0.526 4.867 4.340 0.001 0.000 0.273 67 L C -0.459 176.224 176.870 -0.311 0.000 1.013 67 L CA -0.637 54.077 54.840 -0.209 0.000 0.816 67 L CB 2.333 44.338 42.059 -0.091 0.000 1.278 67 L HN -0.096 nan 8.230 nan 0.000 0.431 68 T N 2.934 117.444 114.554 -0.074 0.000 3.011 68 T HA 0.497 4.848 4.350 0.001 0.000 0.303 68 T C -0.741 174.065 174.700 0.176 0.000 0.997 68 T CA -0.306 61.824 62.100 0.050 0.000 1.007 68 T CB 1.936 70.791 68.868 -0.021 0.000 1.017 68 T HN 0.401 nan 8.240 nan 0.000 0.443 69 I N 2.213 122.980 120.570 0.328 0.000 2.493 69 I HA 0.789 4.960 4.170 0.001 0.000 0.298 69 I C -0.579 175.605 176.117 0.112 0.000 0.998 69 I CA -0.129 61.256 61.300 0.142 0.000 1.137 69 I CB 1.939 39.962 38.000 0.038 0.000 1.310 69 I HN 0.638 nan 8.210 nan 0.000 0.445 70 T N 5.758 120.372 114.554 0.101 0.000 2.821 70 T HA 0.484 4.835 4.350 0.001 0.000 0.306 70 T C -1.783 172.984 174.700 0.112 0.000 1.313 70 T CA -0.750 61.405 62.100 0.092 0.000 1.012 70 T CB 1.402 70.314 68.868 0.073 0.000 1.298 70 T HN 0.741 nan 8.240 nan 0.000 0.502 71 K N 1.311 121.772 120.400 0.103 0.000 2.435 71 K HA 0.648 4.969 4.320 0.001 0.000 0.251 71 K C -1.563 175.097 176.600 0.101 0.000 0.954 71 K CA -0.972 55.392 56.287 0.129 0.000 0.820 71 K CB 2.160 34.745 32.500 0.141 0.000 1.292 71 K HN 0.388 nan 8.250 nan 0.000 0.436 72 D N 2.396 122.855 120.400 0.099 0.000 2.438 72 D HA 0.134 4.775 4.640 0.001 0.000 0.257 72 D C 0.073 176.403 176.300 0.050 0.000 1.148 72 D CA -0.345 53.687 54.000 0.053 0.000 0.902 72 D CB 1.488 42.299 40.800 0.018 0.000 1.062 72 D HN 0.650 nan 8.370 nan 0.000 0.518 73 T N 0.691 115.290 114.554 0.075 0.000 2.699 73 T HA -0.154 4.197 4.350 0.001 0.000 0.268 73 T C 1.898 176.613 174.700 0.026 0.000 1.036 73 T CA 1.265 63.418 62.100 0.089 0.000 1.147 73 T CB 0.135 69.058 68.868 0.091 0.000 0.862 73 T HN 0.248 nan 8.240 nan 0.000 0.446 74 S N 1.563 117.265 115.700 0.003 0.000 2.383 74 S HA -0.052 4.419 4.470 0.001 0.000 0.227 74 S C 1.596 176.153 174.600 -0.072 0.000 1.026 74 S CA 0.814 58.999 58.200 -0.024 0.000 0.981 74 S CB -0.130 63.062 63.200 -0.013 0.000 0.818 74 S HN 0.715 nan 8.310 nan 0.000 0.472 75 K N 1.018 121.360 120.400 -0.096 0.000 2.699 75 K HA 0.306 4.627 4.320 0.001 0.000 0.210 75 K C -0.920 175.498 176.600 -0.304 0.000 1.076 75 K CA -0.426 55.767 56.287 -0.156 0.000 1.109 75 K CB -0.602 31.834 32.500 -0.107 0.000 0.862 75 K HN 0.106 nan 8.250 nan 0.000 0.470 76 N N 2.634 121.077 118.700 -0.429 0.000 2.684 76 N HA -0.226 4.515 4.740 0.001 0.000 0.284 76 N C -1.363 173.525 175.510 -1.037 0.000 1.067 76 N CA 0.853 53.232 53.050 -1.119 0.000 0.791 76 N CB -0.553 37.064 38.487 -1.451 0.000 0.934 76 N HN 0.542 nan 8.380 nan 0.000 0.566 77 Q N 0.055 119.641 119.800 -0.357 0.000 2.284 77 Q HA 0.553 4.894 4.340 0.001 0.000 0.269 77 Q C -1.355 174.766 176.000 0.201 0.000 1.026 77 Q CA -0.749 55.022 55.803 -0.054 0.000 0.831 77 Q CB 2.668 31.377 28.738 -0.048 0.000 1.322 77 Q HN 0.120 nan 8.270 nan 0.000 0.419 78 V N 2.781 122.883 119.914 0.313 0.000 2.495 78 V HA 0.539 4.660 4.120 0.001 0.000 0.298 78 V C -0.465 175.848 176.094 0.365 0.000 1.031 78 V CA -0.628 61.866 62.300 0.323 0.000 0.871 78 V CB 1.931 33.941 31.823 0.311 0.000 0.988 78 V HN 0.515 nan 8.190 nan 0.000 0.432 79 V N 5.636 125.708 119.914 0.262 0.000 2.628 79 V HA 0.568 4.689 4.120 0.001 0.000 0.306 79 V C -0.687 175.433 176.094 0.043 0.000 1.045 79 V CA -0.730 61.670 62.300 0.167 0.000 0.905 79 V CB 1.946 33.809 31.823 0.067 0.000 0.997 79 V HN 0.639 nan 8.190 nan 0.000 0.436 80 L N 5.089 126.171 121.223 -0.236 0.000 2.349 80 L HA 0.721 5.062 4.340 0.001 0.000 0.278 80 L C -0.609 176.044 176.870 -0.362 0.000 0.996 80 L CA 0.022 54.582 54.840 -0.467 0.000 0.825 80 L CB 1.804 43.103 42.059 -1.267 0.000 1.243 80 L HN 0.457 nan 8.230 nan 0.000 0.412 81 V N 5.330 125.113 119.914 -0.219 0.000 2.667 81 V HA 0.926 5.047 4.120 0.001 0.000 0.308 81 V C -0.509 175.477 176.094 -0.180 0.000 1.048 81 V CA -0.235 61.956 62.300 -0.182 0.000 0.928 81 V CB 1.951 33.707 31.823 -0.111 0.000 1.004 81 V HN 0.742 nan 8.190 nan 0.000 0.444 82 V N 0.915 120.804 119.914 -0.040 0.000 3.121 82 V HA 0.786 4.907 4.120 0.001 0.000 0.263 82 V C -0.810 175.273 176.094 -0.020 0.000 1.795 82 V CA -0.669 61.614 62.300 -0.027 0.000 0.979 82 V CB 1.398 33.201 31.823 -0.034 0.000 1.335 82 V HN 0.959 nan 8.190 nan 0.000 0.462 83 S N 0.496 116.192 115.700 -0.006 0.000 2.667 83 S HA 0.810 5.281 4.470 0.001 0.000 0.292 83 S C -2.501 172.101 174.600 0.004 0.000 1.126 83 S CA -1.399 56.796 58.200 -0.008 0.000 0.881 83 S CB 1.880 65.076 63.200 -0.006 0.000 1.132 83 S HN 0.604 nan 8.310 nan 0.000 0.492 84 P HA -0.100 nan 4.420 nan 0.000 0.218 84 P C 1.664 178.981 177.300 0.028 0.000 1.146 84 P CA 1.059 64.160 63.100 0.003 0.000 0.813 84 P CB -0.392 31.293 31.700 -0.025 0.000 0.778 85 V N -3.440 116.490 119.914 0.027 0.000 2.913 85 V HA -0.126 3.995 4.120 0.001 0.000 0.260 85 V C 1.483 177.616 176.094 0.064 0.000 1.098 85 V CA 1.774 64.098 62.300 0.039 0.000 1.121 85 V CB -1.311 30.531 31.823 0.031 0.000 0.714 85 V HN 0.031 nan 8.190 nan 0.000 0.487 86 D N 0.510 120.956 120.400 0.078 0.000 2.363 86 D HA 0.016 4.657 4.640 0.001 0.000 0.220 86 D C 0.822 177.244 176.300 0.204 0.000 0.994 86 D CA 0.684 54.767 54.000 0.139 0.000 0.890 86 D CB -0.118 40.747 40.800 0.109 0.000 0.906 86 D HN 0.480 nan 8.370 nan 0.000 0.530 87 T N 1.551 116.190 114.554 0.141 0.000 2.829 87 T HA 0.387 4.738 4.350 0.001 0.000 0.293 87 T C 0.317 175.105 174.700 0.147 0.000 0.970 87 T CA 0.089 62.283 62.100 0.158 0.000 1.168 87 T CB 0.797 69.736 68.868 0.119 0.000 0.911 87 T HN 0.163 nan 8.240 nan 0.000 0.535 88 A N 3.385 126.319 122.820 0.190 0.000 2.410 88 A HA 0.666 4.987 4.320 0.001 0.000 0.300 88 A C -0.506 177.101 177.584 0.038 0.000 1.077 88 A CA -0.987 51.071 52.037 0.035 0.000 0.610 88 A CB 0.770 19.659 19.000 -0.184 0.000 1.371 88 A HN 0.531 nan 8.150 nan 0.000 0.510 89 T N 0.999 115.477 114.554 -0.127 0.000 2.795 89 T HA 0.601 4.952 4.350 0.001 0.000 0.282 89 T C -1.426 173.021 174.700 -0.422 0.000 0.980 89 T CA 0.410 62.390 62.100 -0.200 0.000 1.012 89 T CB 0.152 68.837 68.868 -0.305 0.000 0.936 89 T HN 0.333 nan 8.240 nan 0.000 0.457 90 Y N 2.551 122.703 120.300 -0.246 0.000 2.331 90 Y HA 0.546 5.097 4.550 0.001 0.000 0.338 90 Y C -0.349 175.525 175.900 -0.043 0.000 0.976 90 Y CA -0.968 57.118 58.100 -0.023 0.000 1.137 90 Y CB 0.826 39.358 38.460 0.121 0.000 1.172 90 Y HN 0.542 nan 8.280 nan 0.000 0.478 91 F N 2.412 122.586 119.950 0.373 0.000 2.492 91 F HA 0.632 5.160 4.527 0.001 0.000 0.327 91 F C 0.082 175.798 175.800 -0.140 0.000 1.079 91 F CA -1.207 56.909 58.000 0.194 0.000 0.967 91 F CB 1.175 40.350 39.000 0.291 0.000 1.169 91 F HN 0.478 nan 8.300 nan 0.000 0.472 92 c N 0.931 119.341 118.600 -0.318 0.000 2.529 92 c HA 1.025 5.596 4.570 0.001 0.000 0.329 92 c C -0.382 173.365 174.090 -0.572 0.000 1.194 92 c CA -0.777 54.987 56.329 -0.942 0.000 1.779 92 c CB 0.625 42.236 42.510 -1.498 0.000 2.322 92 c HN 1.161 nan 8.230 nan 0.000 0.500 93 A N 0.958 123.373 122.820 -0.675 0.000 2.594 93 A HA 0.677 4.998 4.320 0.001 0.000 0.295 93 A C -1.119 176.164 177.584 -0.501 0.000 1.071 93 A CA -0.336 51.306 52.037 -0.658 0.000 0.685 93 A CB 0.881 19.060 19.000 -1.369 0.000 1.285 93 A HN 1.208 nan 8.150 nan 0.000 0.405 94 H N 1.682 120.462 119.070 -0.484 0.000 2.525 94 H HA 0.524 5.081 4.556 0.001 0.000 0.339 94 H C -0.493 174.573 175.328 -0.436 0.000 1.109 94 H CA 0.086 55.807 56.048 -0.544 0.000 1.352 94 H CB 0.747 30.142 29.762 -0.612 0.000 1.461 94 H HN 0.705 nan 8.280 nan 0.000 0.533 95 R N 4.766 124.612 120.500 -1.090 0.000 2.476 95 R HA 0.282 4.623 4.340 0.001 0.000 0.305 95 R C -0.459 175.303 176.300 -0.897 0.000 0.965 95 R CA -0.814 54.858 56.100 -0.714 0.000 0.867 95 R CB 1.168 31.229 30.300 -0.398 0.000 1.176 95 R HN 0.750 nan 8.270 nan 0.000 0.447 96 R N 1.322 121.519 120.500 -0.505 0.000 2.694 96 R HA 0.188 4.528 4.340 0.001 0.000 0.268 96 R C 0.463 176.652 176.300 -0.186 0.000 1.061 96 R CA 0.231 56.177 56.100 -0.257 0.000 1.133 96 R CB 0.925 31.201 30.300 -0.039 0.000 1.020 96 R HN 0.723 nan 8.270 nan 0.000 0.475 97 G N 2.267 110.992 108.800 -0.126 0.000 2.511 97 G HA2 0.406 4.366 3.960 0.001 0.000 0.316 97 G HA3 0.406 4.366 3.960 0.001 0.000 0.316 97 G C -2.465 172.430 174.900 -0.009 0.000 1.210 97 G CA -1.333 43.688 45.100 -0.130 0.000 0.969 97 G HN 0.321 nan 8.290 nan 0.000 0.492 98 P HA 0.180 nan 4.420 nan 0.000 0.269 98 P C 0.623 178.025 177.300 0.170 0.000 1.215 98 P CA 0.028 63.209 63.100 0.136 0.000 0.780 98 P CB 0.646 32.478 31.700 0.221 0.000 0.898 99 T N 1.373 115.987 114.554 0.099 0.000 3.439 99 T HA 0.081 4.432 4.350 0.001 0.000 0.251 99 T C 0.567 175.305 174.700 0.063 0.000 1.108 99 T CA 0.550 62.697 62.100 0.077 0.000 0.982 99 T CB -0.620 68.276 68.868 0.047 0.000 1.024 99 T HN 0.190 nan 8.240 nan 0.000 0.573 100 M N 3.022 122.676 119.600 0.091 0.000 2.261 100 M HA 0.188 4.669 4.480 0.001 0.000 0.349 100 M C 0.895 177.325 176.300 0.217 0.000 1.305 100 M CA -1.075 54.232 55.300 0.011 0.000 1.240 100 M CB 0.640 33.164 32.600 -0.126 0.000 1.394 100 M HN 0.151 nan 8.290 nan 0.000 0.438 101 D N 1.989 122.465 120.400 0.127 0.000 2.224 101 D HA -0.017 4.624 4.640 0.001 0.000 0.205 101 D C 0.171 176.613 176.300 0.237 0.000 0.965 101 D CA 0.679 54.785 54.000 0.177 0.000 0.852 101 D CB 0.339 41.211 40.800 0.120 0.000 0.947 101 D HN 0.309 nan 8.370 nan 0.000 0.494 102 V N 0.336 120.384 119.914 0.224 0.000 2.577 102 V HA 0.377 4.498 4.120 0.001 0.000 0.303 102 V C -1.216 175.014 176.094 0.227 0.000 1.042 102 V CA -1.045 61.393 62.300 0.231 0.000 0.872 102 V CB 1.629 33.498 31.823 0.077 0.000 0.998 102 V HN 0.024 nan 8.190 nan 0.000 0.423 103 W N 1.779 123.066 121.300 -0.023 0.000 2.647 103 W HA 0.789 5.450 4.660 0.001 0.000 0.353 103 W C 0.639 177.179 176.519 0.035 0.000 1.080 103 W CA -0.669 56.660 57.345 -0.027 0.000 1.208 103 W CB 1.648 31.039 29.460 -0.115 0.000 1.396 103 W HN 0.756 nan 8.180 nan 0.000 0.573 104 G N 0.324 109.308 108.800 0.307 0.000 2.477 104 G HA2 0.219 4.180 3.960 0.001 0.000 0.304 104 G HA3 0.219 4.180 3.960 0.001 0.000 0.304 104 G C 0.582 175.721 174.900 0.398 0.000 1.175 104 G CA -0.410 44.849 45.100 0.266 0.000 0.907 104 G HN 0.635 nan 8.290 nan 0.000 0.509 105 Q N 0.297 120.270 119.800 0.290 0.000 2.133 105 Q HA 0.064 4.404 4.340 0.001 0.000 0.208 105 Q C 1.074 177.302 176.000 0.379 0.000 0.991 105 Q CA 1.616 57.591 55.803 0.286 0.000 0.867 105 Q CB -0.411 28.431 28.738 0.173 0.000 0.911 105 Q HN 1.708 nan 8.270 nan 0.000 0.417 106 G N 0.591 109.556 108.800 0.274 0.000 2.697 106 G HA2 -0.117 3.844 3.960 0.001 0.000 0.686 106 G HA3 -0.117 3.844 3.960 0.001 0.000 0.686 106 G C -1.225 173.648 174.900 -0.045 0.000 1.179 106 G CA -0.217 44.851 45.100 -0.053 0.000 0.765 106 G HN 0.483 nan 8.290 nan 0.000 0.649 107 I N 0.984 121.530 120.570 -0.040 0.000 2.465 107 I HA 0.667 4.837 4.170 0.001 0.000 0.291 107 I C 0.353 176.499 176.117 0.049 0.000 1.014 107 I CA -0.790 60.533 61.300 0.040 0.000 1.093 107 I CB 1.882 39.942 38.000 0.100 0.000 1.267 107 I HN 0.611 nan 8.210 nan 0.000 0.431 108 T N 6.667 121.247 114.554 0.043 0.000 2.749 108 T HA 0.415 4.766 4.350 0.001 0.000 0.295 108 T C -0.421 174.336 174.700 0.095 0.000 0.936 108 T CA -0.303 61.838 62.100 0.069 0.000 1.060 108 T CB 0.855 69.749 68.868 0.044 0.000 0.904 108 T HN 0.288 nan 8.240 nan 0.000 0.500 109 V N 4.085 124.090 119.914 0.153 0.000 2.487 109 V HA 0.503 4.624 4.120 0.001 0.000 0.298 109 V C 0.210 176.393 176.094 0.148 0.000 1.028 109 V CA -0.832 61.536 62.300 0.114 0.000 0.860 109 V CB 2.070 33.910 31.823 0.028 0.000 0.991 109 V HN 0.909 nan 8.190 nan 0.000 0.427 110 T N 5.774 120.411 114.554 0.139 0.000 2.823 110 T HA 0.623 4.974 4.350 0.001 0.000 0.279 110 T C -0.427 174.362 174.700 0.148 0.000 0.998 110 T CA -0.355 61.855 62.100 0.182 0.000 0.994 110 T CB 1.302 70.333 68.868 0.271 0.000 0.960 110 T HN 0.384 nan 8.240 nan 0.000 0.448 111 I N 2.769 123.404 120.570 0.110 0.000 2.359 111 I HA 0.506 4.677 4.170 0.001 0.000 0.284 111 I C 0.046 176.160 176.117 -0.004 0.000 1.018 111 I CA -0.408 60.920 61.300 0.047 0.000 1.173 111 I CB 0.458 38.472 38.000 0.024 0.000 1.326 111 I HN 0.491 nan 8.210 nan 0.000 0.462 112 S N 2.671 118.343 115.700 -0.047 0.000 2.536 112 S HA 0.302 4.773 4.470 0.001 0.000 0.271 112 S C 0.672 175.140 174.600 -0.220 0.000 1.134 112 S CA -0.545 57.522 58.200 -0.221 0.000 0.897 112 S CB 2.168 65.035 63.200 -0.555 0.000 1.094 112 S HN 0.693 nan 8.310 nan 0.000 0.473 113 S N 0.660 116.225 115.700 -0.224 0.000 2.593 113 S HA 0.111 4.582 4.470 0.001 0.000 0.217 113 S C 0.717 175.185 174.600 -0.221 0.000 0.966 113 S CA -0.128 57.972 58.200 -0.166 0.000 0.914 113 S CB -0.164 62.960 63.200 -0.127 0.000 0.776 113 S HN 0.568 nan 8.310 nan 0.000 0.523 114 T N 2.538 116.851 114.554 -0.403 0.000 2.904 114 T HA 0.418 4.769 4.350 0.001 0.000 0.290 114 T C 0.045 174.530 174.700 -0.358 0.000 1.018 114 T CA -0.053 61.755 62.100 -0.488 0.000 1.075 114 T CB 1.367 69.747 68.868 -0.814 0.000 0.986 114 T HN 0.284 nan 8.240 nan 0.000 0.523 115 S N 0.747 116.361 115.700 -0.143 0.000 2.651 115 S HA 0.401 4.872 4.470 0.001 0.000 0.291 115 S C 0.021 174.750 174.600 0.214 0.000 1.141 115 S CA -0.724 57.505 58.200 0.048 0.000 1.027 115 S CB 0.745 63.964 63.200 0.032 0.000 1.043 115 S HN 0.736 nan 8.310 nan 0.000 0.530 116 T N 3.775 118.492 114.554 0.272 0.000 2.800 116 T HA 0.105 4.456 4.350 0.001 0.000 0.283 116 T C -0.147 174.712 174.700 0.265 0.000 0.999 116 T CA 0.873 63.159 62.100 0.311 0.000 1.176 116 T CB -0.308 68.671 68.868 0.186 0.000 0.973 116 T HN 0.491 nan 8.240 nan 0.000 0.519 117 K N 1.990 122.605 120.400 0.358 0.000 2.550 117 K HA 0.522 4.842 4.320 0.001 0.000 0.252 117 K C 0.078 176.872 176.600 0.323 0.000 0.943 117 K CA -0.733 55.718 56.287 0.274 0.000 0.806 117 K CB 1.577 34.195 32.500 0.196 0.000 1.289 117 K HN 0.689 nan 8.250 nan 0.000 0.435 118 G N 3.524 112.474 108.800 0.251 0.000 2.503 118 G HA2 0.342 4.303 3.960 0.001 0.000 0.257 118 G HA3 0.342 4.303 3.960 0.001 0.000 0.257 118 G C -2.421 172.544 174.900 0.108 0.000 1.214 118 G CA -0.953 44.284 45.100 0.228 0.000 0.839 118 G HN 0.433 nan 8.290 nan 0.000 0.559 119 P HA 0.272 nan 4.420 nan 0.000 0.279 119 P C -0.554 176.689 177.300 -0.096 0.000 1.252 119 P CA -0.447 62.648 63.100 -0.007 0.000 0.811 119 P CB 1.615 33.242 31.700 -0.122 0.000 1.035 120 S N 0.364 115.962 115.700 -0.170 0.000 2.442 120 S HA 0.354 4.825 4.470 0.001 0.000 0.297 120 S C -0.049 174.160 174.600 -0.651 0.000 1.131 120 S CA -0.583 57.365 58.200 -0.420 0.000 1.092 120 S CB 0.601 63.522 63.200 -0.466 0.000 0.998 120 S HN 0.178 nan 8.310 nan 0.000 0.478 121 V N 4.973 124.527 119.914 -0.601 0.000 2.394 121 V HA 0.542 4.663 4.120 0.001 0.000 0.282 121 V C -0.910 174.879 176.094 -0.508 0.000 1.031 121 V CA -0.445 61.588 62.300 -0.445 0.000 0.881 121 V CB 0.512 32.197 31.823 -0.231 0.000 0.982 121 V HN 0.698 nan 8.190 nan 0.000 0.451 122 F N 5.681 125.652 119.950 0.035 0.000 2.546 122 F HA 0.659 5.187 4.527 0.001 0.000 0.320 122 F C -2.207 173.628 175.800 0.060 0.000 1.076 122 F CA -2.841 55.185 58.000 0.044 0.000 0.928 122 F CB 2.094 41.123 39.000 0.047 0.000 1.189 122 F HN 0.279 nan 8.300 nan 0.000 0.465 123 P HA 0.343 nan 4.420 nan 0.000 0.282 123 P C -1.123 176.286 177.300 0.182 0.000 1.249 123 P CA -0.231 62.990 63.100 0.201 0.000 0.806 123 P CB 1.667 33.466 31.700 0.165 0.000 0.984 124 L N 2.180 123.510 121.223 0.179 0.000 2.353 124 L HA 0.616 4.956 4.340 0.001 0.000 0.270 124 L C 0.136 177.075 176.870 0.114 0.000 1.003 124 L CA -0.557 54.366 54.840 0.139 0.000 0.862 124 L CB 1.362 43.513 42.059 0.154 0.000 1.221 124 L HN 0.414 nan 8.230 nan 0.000 0.430 125 A N 4.034 126.904 122.820 0.084 0.000 2.374 125 A HA 0.916 5.237 4.320 0.001 0.000 0.317 125 A C -2.113 175.494 177.584 0.039 0.000 1.094 125 A CA -1.310 50.766 52.037 0.064 0.000 0.765 125 A CB 0.560 19.604 19.000 0.072 0.000 1.268 125 A HN 0.546 nan 8.150 nan 0.000 0.438 137 A N 1.440 124.223 122.820 -0.062 0.000 2.337 137 A HA 1.035 5.355 4.320 0.001 0.000 0.329 137 A C 0.482 177.997 177.584 -0.114 0.000 1.146 137 A CA 0.036 52.029 52.037 -0.074 0.000 0.800 137 A CB 0.785 19.742 19.000 -0.072 0.000 1.220 137 A HN 2.187 nan 8.150 nan 0.000 0.472 138 A N 1.089 123.857 122.820 -0.088 0.000 2.281 138 A HA 0.905 5.226 4.320 0.001 0.000 0.329 138 A C -0.517 176.997 177.584 -0.117 0.000 1.122 138 A CA -0.536 51.442 52.037 -0.098 0.000 0.850 138 A CB 0.933 19.913 19.000 -0.033 0.000 1.207 138 A HN 1.998 nan 8.150 nan 0.000 0.495 139 L N -0.431 120.709 121.223 -0.139 0.000 2.866 139 L HA 0.717 5.057 4.340 0.001 0.000 0.262 139 L C -0.382 176.453 176.870 -0.058 0.000 0.986 139 L CA 0.313 55.087 54.840 -0.110 0.000 0.925 139 L CB 1.711 43.627 42.059 -0.237 0.000 1.484 139 L HN 1.621 nan 8.230 nan 0.000 0.414 140 G N 0.599 109.496 108.800 0.162 0.000 2.321 140 G HA2 0.455 4.416 3.960 0.001 0.000 0.296 140 G HA3 0.455 4.416 3.960 0.001 0.000 0.296 140 G C -2.135 173.048 174.900 0.473 0.000 1.287 140 G CA -0.164 45.205 45.100 0.448 0.000 0.846 140 G HN 0.741 nan 8.290 nan 0.000 0.508 141 c N -0.472 118.389 118.600 0.435 0.000 2.563 141 c HA 0.745 5.315 4.570 0.001 0.000 0.314 141 c C -0.428 173.778 174.090 0.193 0.000 1.199 141 c CA -0.537 55.921 56.329 0.214 0.000 1.564 141 c CB 0.895 43.413 42.510 0.013 0.000 2.173 141 c HN 0.793 nan 8.230 nan 0.000 0.485 142 L N 4.643 125.973 121.223 0.178 0.000 2.262 142 L HA 0.590 4.931 4.340 0.001 0.000 0.288 142 L C -0.515 176.423 176.870 0.113 0.000 1.035 142 L CA 0.193 55.148 54.840 0.191 0.000 0.820 142 L CB 0.944 43.165 42.059 0.271 0.000 1.204 142 L HN 0.504 nan 8.230 nan 0.000 0.424 143 V N 5.966 125.937 119.914 0.096 0.000 2.304 143 V HA 0.371 4.491 4.120 0.001 0.000 0.262 143 V C 0.233 176.429 176.094 0.170 0.000 1.061 143 V CA -0.500 61.815 62.300 0.024 0.000 0.872 143 V CB 0.349 32.136 31.823 -0.061 0.000 1.077 143 V HN 0.772 nan 8.190 nan 0.000 0.480 144 K N 3.159 123.637 120.400 0.130 0.000 2.259 144 K HA 0.434 4.755 4.320 0.001 0.000 0.249 144 K C -0.539 176.182 176.600 0.202 0.000 0.942 144 K CA -0.556 55.859 56.287 0.213 0.000 0.816 144 K CB 1.194 33.836 32.500 0.236 0.000 1.155 144 K HN 0.539 nan 8.250 nan 0.000 0.428 145 D N 2.068 122.569 120.400 0.169 0.000 2.746 145 D HA -0.212 4.428 4.640 0.001 0.000 0.241 145 D C -1.189 175.195 176.300 0.141 0.000 1.140 145 D CA 1.309 55.367 54.000 0.096 0.000 0.707 145 D CB -1.412 39.443 40.800 0.091 0.000 1.034 145 D HN 0.513 nan 8.370 nan 0.000 0.423 146 Y N -1.575 118.752 120.300 0.045 0.000 2.630 146 Y HA 0.826 5.377 4.550 0.001 0.000 0.337 146 Y C -0.866 175.153 175.900 0.198 0.000 1.051 146 Y CA -1.779 56.308 58.100 -0.022 0.000 1.121 146 Y CB 1.548 39.796 38.460 -0.354 0.000 1.299 146 Y HN -0.045 nan 8.280 nan 0.000 0.498 147 F N 2.475 122.517 119.950 0.154 0.000 2.680 147 F HA 0.564 5.092 4.527 0.001 0.000 0.315 147 F C -3.028 173.037 175.800 0.443 0.000 1.099 147 F CA -1.694 56.456 58.000 0.250 0.000 1.033 147 F CB 2.198 41.252 39.000 0.090 0.000 1.285 147 F HN 0.475 nan 8.300 nan 0.000 0.457 148 P HA 0.272 nan 4.420 nan 0.000 0.344 148 P C -0.971 176.299 177.300 -0.049 0.000 1.282 148 P CA -0.174 62.394 63.100 -0.887 0.000 0.769 148 P CB 1.247 32.321 31.700 -1.043 0.000 1.561 149 E N 0.123 120.173 120.200 -0.249 0.000 2.374 149 E HA 0.283 4.634 4.350 0.001 0.000 0.260 149 E C -1.709 174.872 176.600 -0.031 0.000 1.101 149 E CA -1.011 55.282 56.400 -0.177 0.000 0.907 149 E CB -0.062 29.389 29.700 -0.414 0.000 1.014 149 E HN 0.428 nan 8.360 nan 0.000 0.427 150 P HA 0.447 nan 4.420 nan 0.000 0.321 150 P C -1.163 176.187 177.300 0.084 0.000 1.277 150 P CA -0.620 62.491 63.100 0.017 0.000 0.839 150 P CB 1.641 33.322 31.700 -0.031 0.000 1.352 151 V N -0.519 119.368 119.914 -0.044 0.000 2.851 151 V HA 0.512 4.633 4.120 0.001 0.000 0.307 151 V C -0.740 175.285 176.094 -0.115 0.000 1.129 151 V CA -0.376 61.839 62.300 -0.141 0.000 0.932 151 V CB 2.015 33.513 31.823 -0.542 0.000 1.024 151 V HN 0.918 nan 8.190 nan 0.000 0.426 152 T N 3.281 117.774 114.554 -0.101 0.000 2.867 152 T HA 0.814 5.165 4.350 0.001 0.000 0.282 152 T C -0.870 173.764 174.700 -0.110 0.000 1.000 152 T CA -0.628 61.422 62.100 -0.083 0.000 1.042 152 T CB 1.558 70.388 68.868 -0.065 0.000 0.973 152 T HN 0.649 nan 8.240 nan 0.000 0.465 153 V N 3.283 123.141 119.914 -0.093 0.000 2.525 153 V HA 0.727 4.848 4.120 0.001 0.000 0.299 153 V C -0.080 175.945 176.094 -0.115 0.000 1.034 153 V CA -0.681 61.537 62.300 -0.137 0.000 0.863 153 V CB 1.668 33.434 31.823 -0.096 0.000 0.999 153 V HN 1.278 nan 8.190 nan 0.000 0.423 154 S N 3.588 119.170 115.700 -0.197 0.000 2.570 154 S HA 0.795 5.266 4.470 0.001 0.000 0.286 154 S C -1.698 172.758 174.600 -0.239 0.000 1.099 154 S CA -0.729 57.409 58.200 -0.103 0.000 0.913 154 S CB 1.784 64.953 63.200 -0.052 0.000 1.085 154 S HN 0.506 nan 8.310 nan 0.000 0.480 155 W N 1.454 122.759 121.300 0.009 0.000 2.529 155 W HA 0.536 5.197 4.660 0.001 0.000 0.321 155 W C 0.022 176.559 176.519 0.029 0.000 1.047 155 W CA -0.187 57.178 57.345 0.033 0.000 1.216 155 W CB 0.901 30.393 29.460 0.052 0.000 1.357 155 W HN 0.854 nan 8.180 nan 0.000 0.489 156 N N 2.120 120.955 118.700 0.226 0.000 2.725 156 N HA -0.235 4.506 4.740 0.001 0.000 0.251 156 N C 0.158 175.705 175.510 0.063 0.000 1.031 156 N CA 1.577 54.703 53.050 0.127 0.000 0.720 156 N CB -1.682 36.888 38.487 0.139 0.000 0.930 156 N HN 0.539 nan 8.380 nan 0.000 0.543 157 S N -2.600 113.114 115.700 0.024 0.000 3.533 157 S HA -0.166 4.305 4.470 0.001 0.000 0.347 157 S C 1.394 176.004 174.600 0.016 0.000 1.101 157 S CA 1.924 60.125 58.200 0.002 0.000 1.009 157 S CB -1.487 61.710 63.200 -0.004 0.000 0.916 157 S HN 1.610 nan 8.310 nan 0.000 0.496 158 G N -0.696 108.129 108.800 0.042 0.000 2.213 158 G HA2 -0.116 3.844 3.960 0.001 0.000 0.236 158 G HA3 -0.116 3.844 3.960 0.001 0.000 0.236 158 G C 0.834 175.765 174.900 0.053 0.000 0.991 158 G CA 0.860 45.986 45.100 0.045 0.000 0.629 158 G HN 1.603 nan 8.290 nan 0.000 0.517 159 A N -0.724 122.130 122.820 0.057 0.000 1.970 159 A HA 0.583 4.904 4.320 0.001 0.000 0.216 159 A C 1.213 178.835 177.584 0.064 0.000 1.170 159 A CA 1.633 53.699 52.037 0.048 0.000 0.645 159 A CB 0.018 19.039 19.000 0.035 0.000 0.816 159 A HN 1.270 nan 8.150 nan 0.000 0.447 160 L N 1.128 122.418 121.223 0.111 0.000 2.264 160 L HA 0.472 4.812 4.340 0.001 0.000 0.289 160 L C 0.865 177.797 176.870 0.104 0.000 1.044 160 L CA 1.106 56.017 54.840 0.117 0.000 0.807 160 L CB 1.273 43.450 42.059 0.197 0.000 1.192 160 L HN 0.308 nan 8.230 nan 0.000 0.425 161 T N -1.032 113.543 114.554 0.035 0.000 3.010 161 T HA 0.163 4.513 4.350 0.001 0.000 0.253 161 T C 0.716 175.379 174.700 -0.061 0.000 0.939 161 T CA 0.262 62.366 62.100 0.006 0.000 0.910 161 T CB -0.158 68.716 68.868 0.009 0.000 1.226 161 T HN 0.457 nan 8.240 nan 0.000 0.508 162 S N 0.970 116.632 115.700 -0.064 0.000 2.505 162 S HA 0.487 4.957 4.470 0.001 0.000 0.276 162 S C 1.445 175.951 174.600 -0.157 0.000 1.274 162 S CA 0.675 58.817 58.200 -0.097 0.000 1.053 162 S CB -0.232 62.932 63.200 -0.060 0.000 0.919 162 S HN 1.372 nan 8.310 nan 0.000 0.490 163 G N 3.086 111.751 108.800 -0.226 0.000 2.157 163 G HA2 -0.202 3.759 3.960 0.001 0.000 0.239 163 G HA3 -0.202 3.759 3.960 0.001 0.000 0.239 163 G C 0.012 174.659 174.900 -0.422 0.000 0.982 163 G CA 0.025 44.952 45.100 -0.288 0.000 0.650 163 G HN 0.879 nan 8.290 nan 0.000 0.527 164 V N 1.686 121.342 119.914 -0.431 0.000 2.686 164 V HA 0.661 4.782 4.120 0.001 0.000 0.295 164 V C 0.120 175.894 176.094 -0.534 0.000 1.057 164 V CA -0.519 61.541 62.300 -0.399 0.000 1.012 164 V CB 1.591 33.306 31.823 -0.179 0.000 1.006 164 V HN 0.359 nan 8.190 nan 0.000 0.477 165 H N 1.590 120.564 119.070 -0.160 0.000 3.239 165 H HA 0.305 4.861 4.556 0.001 0.000 0.320 165 H C -0.610 174.513 175.328 -0.342 0.000 1.074 165 H CA -0.472 55.386 56.048 -0.318 0.000 1.553 165 H CB 1.691 31.185 29.762 -0.447 0.000 1.752 165 H HN 0.564 nan 8.280 nan 0.000 0.513 166 T N 4.823 119.311 114.554 -0.110 0.000 2.733 166 T HA 0.287 4.638 4.350 0.001 0.000 0.294 166 T C 0.458 175.074 174.700 -0.139 0.000 0.956 166 T CA -0.382 61.705 62.100 -0.022 0.000 0.987 166 T CB -0.011 68.891 68.868 0.055 0.000 0.920 166 T HN 0.132 nan 8.240 nan 0.000 0.470 167 F N 5.053 125.077 119.950 0.123 0.000 2.418 167 F HA 0.340 4.868 4.527 0.001 0.000 0.341 167 F C -1.375 174.475 175.800 0.083 0.000 1.120 167 F CA -2.234 55.819 58.000 0.089 0.000 1.232 167 F CB 0.251 39.299 39.000 0.080 0.000 1.175 167 F HN 0.338 nan 8.300 nan 0.000 0.569 168 P HA 0.160 nan 4.420 nan 0.000 0.271 168 P C -1.000 176.418 177.300 0.197 0.000 1.218 168 P CA -0.312 62.892 63.100 0.174 0.000 0.780 168 P CB 0.678 32.462 31.700 0.140 0.000 0.901 169 A N 2.853 125.770 122.820 0.163 0.000 2.371 169 A HA 0.456 4.777 4.320 0.001 0.000 0.257 169 A C 0.360 178.077 177.584 0.223 0.000 1.089 169 A CA -0.451 51.708 52.037 0.204 0.000 0.794 169 A CB 0.102 19.218 19.000 0.194 0.000 1.029 169 A HN 0.465 nan 8.150 nan 0.000 0.488 170 V N 1.275 121.322 119.914 0.222 0.000 2.483 170 V HA 0.578 4.699 4.120 0.001 0.000 0.295 170 V C 0.032 176.229 176.094 0.172 0.000 1.035 170 V CA -0.936 61.469 62.300 0.175 0.000 0.896 170 V CB 1.303 33.182 31.823 0.094 0.000 0.986 170 V HN 0.808 nan 8.190 nan 0.000 0.447 171 L N 4.377 125.656 121.223 0.094 0.000 2.283 171 L HA 0.398 4.738 4.340 0.001 0.000 0.287 171 L C 0.476 177.272 176.870 -0.124 0.000 1.073 171 L CA -0.049 54.688 54.840 -0.172 0.000 0.822 171 L CB 1.014 42.981 42.059 -0.153 0.000 1.186 171 L HN 0.891 nan 8.230 nan 0.000 0.436 172 Q N 1.620 121.327 119.800 -0.156 0.000 2.382 172 Q HA 0.064 4.405 4.340 0.001 0.000 0.229 172 Q C 1.367 177.303 176.000 -0.106 0.000 1.006 172 Q CA 0.114 55.859 55.803 -0.096 0.000 0.916 172 Q CB 0.988 29.679 28.738 -0.077 0.000 1.235 172 Q HN 0.792 nan 8.270 nan 0.000 0.512 173 S N -0.353 115.305 115.700 -0.071 0.000 2.440 173 S HA -0.202 4.268 4.470 0.001 0.000 0.238 173 S C 1.715 176.261 174.600 -0.090 0.000 1.010 173 S CA 1.400 59.559 58.200 -0.069 0.000 0.972 173 S CB -0.395 62.777 63.200 -0.047 0.000 0.774 173 S HN 0.682 nan 8.310 nan 0.000 0.501 174 S N 0.586 116.227 115.700 -0.099 0.000 2.522 174 S HA 0.379 4.850 4.470 0.001 0.000 0.227 174 S C 1.686 176.181 174.600 -0.176 0.000 0.986 174 S CA 0.508 58.641 58.200 -0.113 0.000 0.929 174 S CB -0.748 62.400 63.200 -0.087 0.000 0.769 174 S HN 1.496 nan 8.310 nan 0.000 0.529 175 G N 0.438 109.106 108.800 -0.220 0.000 2.157 175 G HA2 -0.197 3.764 3.960 0.001 0.000 0.248 175 G HA3 -0.197 3.764 3.960 0.001 0.000 0.248 175 G C -0.169 174.474 174.900 -0.429 0.000 0.979 175 G CA 0.262 45.162 45.100 -0.334 0.000 0.650 175 G HN 0.532 nan 8.290 nan 0.000 0.529 176 L N -0.517 120.518 121.223 -0.312 0.000 2.330 176 L HA 0.722 5.063 4.340 0.001 0.000 0.271 176 L C 0.314 176.957 176.870 -0.377 0.000 1.013 176 L CA -1.621 53.065 54.840 -0.256 0.000 0.816 176 L CB 1.169 43.151 42.059 -0.127 0.000 1.287 176 L HN 0.040 nan 8.230 nan 0.000 0.435 177 Y N 0.206 120.286 120.300 -0.367 0.000 2.316 177 Y HA 0.471 5.021 4.550 0.001 0.000 0.324 177 Y C 0.507 176.145 175.900 -0.437 0.000 1.267 177 Y CA -0.048 57.727 58.100 -0.542 0.000 1.311 177 Y CB 1.790 39.618 38.460 -1.053 0.000 1.267 177 Y HN 0.432 nan 8.280 nan 0.000 0.516 178 S N 2.760 118.508 115.700 0.081 0.000 2.540 178 S HA 0.776 5.247 4.470 0.001 0.000 0.275 178 S C -1.721 173.046 174.600 0.278 0.000 1.123 178 S CA -0.677 57.648 58.200 0.208 0.000 0.907 178 S CB 0.769 64.048 63.200 0.132 0.000 1.081 178 S HN 0.688 nan 8.310 nan 0.000 0.476 179 L N 3.049 124.462 121.223 0.316 0.000 2.568 179 L HA 0.901 5.242 4.340 0.001 0.000 0.257 179 L C -1.345 175.667 176.870 0.236 0.000 1.024 179 L CA -0.384 54.620 54.840 0.274 0.000 0.854 179 L CB 2.063 44.300 42.059 0.297 0.000 1.460 179 L HN 0.794 nan 8.230 nan 0.000 0.409 180 S N 0.905 116.774 115.700 0.282 0.000 2.549 180 S HA 0.745 5.216 4.470 0.001 0.000 0.280 180 S C -1.008 173.835 174.600 0.406 0.000 1.109 180 S CA -0.635 57.750 58.200 0.309 0.000 0.905 180 S CB 1.796 65.158 63.200 0.270 0.000 1.081 180 S HN 0.688 nan 8.310 nan 0.000 0.477 181 S N 1.152 117.075 115.700 0.373 0.000 2.594 181 S HA 0.737 5.208 4.470 0.001 0.000 0.296 181 S C -0.591 174.314 174.600 0.509 0.000 1.124 181 S CA -0.441 58.012 58.200 0.423 0.000 1.011 181 S CB 0.597 64.046 63.200 0.414 0.000 1.016 181 S HN 1.598 nan 8.310 nan 0.000 0.485 182 V N 2.371 122.488 119.914 0.337 0.000 3.074 182 V HA 1.007 5.128 4.120 0.001 0.000 0.314 182 V C -0.742 175.235 176.094 -0.194 0.000 1.117 182 V CA -0.730 61.653 62.300 0.138 0.000 1.014 182 V CB 1.606 33.555 31.823 0.211 0.000 1.057 182 V HN 0.716 nan 8.190 nan 0.000 0.438 183 V N 2.101 121.751 119.914 -0.440 0.000 2.851 183 V HA 0.785 4.906 4.120 0.001 0.000 0.307 183 V C -0.125 175.716 176.094 -0.422 0.000 1.129 183 V CA 0.586 62.547 62.300 -0.564 0.000 0.932 183 V CB 2.467 33.688 31.823 -1.003 0.000 1.024 183 V HN 1.523 nan 8.190 nan 0.000 0.426 184 T N 3.961 118.337 114.554 -0.297 0.000 2.902 184 T HA 0.885 5.236 4.350 0.001 0.000 0.283 184 T C -0.326 174.231 174.700 -0.238 0.000 1.009 184 T CA -0.104 61.864 62.100 -0.220 0.000 1.051 184 T CB 1.530 70.330 68.868 -0.114 0.000 0.999 184 T HN 1.632 nan 8.240 nan 0.000 0.474 185 V N -1.607 118.179 119.914 -0.213 0.000 3.203 185 V HA 0.749 4.870 4.120 0.001 0.000 0.305 185 V C -3.280 172.762 176.094 -0.087 0.000 1.361 185 V CA -2.973 59.233 62.300 -0.156 0.000 1.066 185 V CB 1.136 32.830 31.823 -0.214 0.000 1.085 185 V HN 0.653 nan 8.190 nan 0.000 0.456 186 P HA 0.297 nan 4.420 nan 0.000 0.280 186 P C 0.789 178.089 177.300 -0.000 0.000 1.300 186 P CA 0.227 63.320 63.100 -0.012 0.000 0.785 186 P CB 1.285 32.989 31.700 0.006 0.000 0.874 187 S N 2.364 118.059 115.700 -0.010 0.000 2.504 187 S HA -0.165 4.306 4.470 0.001 0.000 0.257 187 S C 1.516 176.128 174.600 0.020 0.000 0.986 187 S CA 1.807 60.007 58.200 -0.000 0.000 0.965 187 S CB -0.571 62.626 63.200 -0.004 0.000 0.744 187 S HN 0.378 nan 8.310 nan 0.000 0.523 188 S N 0.715 116.430 115.700 0.025 0.000 2.395 188 S HA 0.051 4.522 4.470 0.001 0.000 0.225 188 S C 1.120 175.749 174.600 0.049 0.000 1.027 188 S CA 0.477 58.696 58.200 0.030 0.000 0.965 188 S CB -0.065 63.150 63.200 0.023 0.000 0.812 188 S HN 0.681 nan 8.310 nan 0.000 0.482 194 T N 0.473 114.751 114.554 -0.461 0.000 2.928 194 T HA 0.756 5.106 4.350 0.001 0.000 0.284 194 T C -0.779 173.545 174.700 -0.626 0.000 1.008 194 T CA -0.256 61.600 62.100 -0.406 0.000 1.057 194 T CB 0.642 69.425 68.868 -0.141 0.000 1.018 194 T HN 0.402 nan 8.240 nan 0.000 0.493 195 Y N 0.454 120.833 120.300 0.132 0.000 2.326 195 Y HA 0.547 5.097 4.550 0.001 0.000 0.331 195 Y C 0.394 176.486 175.900 0.321 0.000 0.962 195 Y CA -0.823 57.428 58.100 0.251 0.000 1.167 195 Y CB 2.150 40.733 38.460 0.205 0.000 1.148 195 Y HN 0.788 nan 8.280 nan 0.000 0.463 196 T N 2.776 117.583 114.554 0.421 0.000 2.886 196 T HA 0.443 4.794 4.350 0.001 0.000 0.292 196 T C -0.809 173.794 174.700 -0.162 0.000 1.012 196 T CA -0.620 61.565 62.100 0.140 0.000 0.982 196 T CB 0.739 69.635 68.868 0.047 0.000 1.018 196 T HN 0.601 nan 8.240 nan 0.000 0.451 197 c N 3.153 121.453 118.600 -0.500 0.000 2.350 197 c HA 0.503 5.074 4.570 0.001 0.000 0.348 197 c C 0.581 174.401 174.090 -0.451 0.000 1.260 197 c CA -1.141 54.652 56.329 -0.892 0.000 1.966 197 c CB -0.736 41.249 42.510 -0.875 0.000 2.380 197 c HN 0.872 nan 8.230 nan 0.000 0.535 198 N N 1.100 119.552 118.700 -0.414 0.000 2.558 198 N HA 0.503 5.243 4.740 0.001 0.000 0.242 198 N C -1.101 174.269 175.510 -0.234 0.000 0.979 198 N CA -0.306 52.601 53.050 -0.238 0.000 0.931 198 N CB 1.223 39.611 38.487 -0.165 0.000 1.122 198 N HN 0.452 nan 8.380 nan 0.000 0.508 199 V N 2.133 121.925 119.914 -0.202 0.000 2.435 199 V HA 0.466 4.586 4.120 0.001 0.000 0.290 199 V C -0.315 175.699 176.094 -0.133 0.000 1.030 199 V CA -0.707 61.482 62.300 -0.184 0.000 0.881 199 V CB 1.400 33.103 31.823 -0.199 0.000 0.983 199 V HN 0.653 nan 8.190 nan 0.000 0.445 200 N N 2.147 120.776 118.700 -0.118 0.000 2.454 200 N HA 0.276 5.017 4.740 0.001 0.000 0.291 200 N C -1.114 174.370 175.510 -0.043 0.000 1.079 200 N CA -0.506 52.498 53.050 -0.076 0.000 0.893 200 N CB 1.372 39.816 38.487 -0.072 0.000 1.512 200 N HN 0.834 nan 8.380 nan 0.000 0.497 201 H N 3.895 122.879 119.070 -0.144 0.000 2.697 201 H HA 0.250 4.807 4.556 0.001 0.000 0.270 201 H C 0.301 175.584 175.328 -0.075 0.000 1.188 201 H CA -0.315 55.649 56.048 -0.139 0.000 1.322 201 H CB 0.780 30.449 29.762 -0.154 0.000 1.405 201 H HN 0.553 nan 8.280 nan 0.000 0.502 202 K N 2.924 123.193 120.400 -0.218 0.000 2.074 202 K HA -0.122 4.199 4.320 0.001 0.000 0.209 202 K C -0.996 175.423 176.600 -0.302 0.000 1.048 202 K CA 1.496 57.655 56.287 -0.212 0.000 0.926 202 K CB -0.615 31.802 32.500 -0.139 0.000 0.713 202 K HN 0.475 nan 8.250 nan 0.000 0.444 203 P HA -0.191 nan 4.420 nan 0.000 0.215 203 P C 1.261 178.396 177.300 -0.276 0.000 1.157 203 P CA 1.798 64.668 63.100 -0.385 0.000 0.874 203 P CB 0.030 31.462 31.700 -0.447 0.000 0.790 204 S N -2.930 112.551 115.700 -0.365 0.000 2.548 204 S HA 0.064 4.535 4.470 0.001 0.000 0.215 204 S C 0.645 175.225 174.600 -0.033 0.000 0.976 204 S CA 0.188 58.362 58.200 -0.043 0.000 0.908 204 S CB -1.170 62.156 63.200 0.211 0.000 0.781 204 S HN 0.129 nan 8.310 nan 0.000 0.519 205 N N 0.660 119.305 118.700 -0.091 0.000 2.754 205 N HA -0.120 4.621 4.740 0.001 0.000 0.248 205 N C -1.247 174.252 175.510 -0.019 0.000 1.093 205 N CA 0.844 53.862 53.050 -0.053 0.000 0.699 205 N CB -1.515 36.950 38.487 -0.035 0.000 1.016 205 N HN 0.361 nan 8.380 nan 0.000 0.552 206 T N 1.001 115.557 114.554 0.004 0.000 2.753 206 T HA 0.278 4.629 4.350 0.001 0.000 0.297 206 T C 0.051 174.746 174.700 -0.009 0.000 0.981 206 T CA -0.205 61.908 62.100 0.021 0.000 0.956 206 T CB 1.268 70.184 68.868 0.080 0.000 0.936 206 T HN 0.095 nan 8.240 nan 0.000 0.463 207 K N 3.128 123.511 120.400 -0.029 0.000 2.358 207 K HA 0.680 5.001 4.320 0.001 0.000 0.260 207 K C -1.387 175.178 176.600 -0.058 0.000 0.956 207 K CA -0.610 55.649 56.287 -0.047 0.000 0.834 207 K CB 1.169 33.643 32.500 -0.044 0.000 1.102 207 K HN 0.318 nan 8.250 nan 0.000 0.431 208 V N 3.352 123.218 119.914 -0.081 0.000 2.686 208 V HA 0.293 4.413 4.120 0.001 0.000 0.306 208 V C -1.097 174.932 176.094 -0.107 0.000 1.065 208 V CA -1.001 61.245 62.300 -0.090 0.000 0.894 208 V CB 2.092 33.851 31.823 -0.107 0.000 1.004 208 V HN 0.779 nan 8.190 nan 0.000 0.424 209 D N 3.328 123.675 120.400 -0.088 0.000 2.217 209 D HA 0.548 5.189 4.640 0.001 0.000 0.243 209 D C -0.523 175.729 176.300 -0.081 0.000 1.054 209 D CA -0.500 53.445 54.000 -0.093 0.000 0.838 209 D CB 2.311 43.072 40.800 -0.064 0.000 1.162 209 D HN 0.386 nan 8.370 nan 0.000 0.472 210 K N 2.139 122.477 120.400 -0.104 0.000 2.656 210 K HA 0.241 4.562 4.320 0.001 0.000 0.241 210 K C -0.768 175.824 176.600 -0.012 0.000 0.967 210 K CA -0.627 55.622 56.287 -0.064 0.000 0.946 210 K CB 0.953 33.397 32.500 -0.093 0.000 1.164 210 K HN 0.199 nan 8.250 nan 0.000 0.459 211 R N 2.494 123.014 120.500 0.035 0.000 2.438 211 R HA 0.438 4.779 4.340 0.001 0.000 0.287 211 R C -1.008 175.373 176.300 0.136 0.000 1.077 211 R CA -0.316 55.838 56.100 0.091 0.000 1.034 211 R CB 0.687 31.027 30.300 0.066 0.000 0.993 211 R HN 0.342 nan 8.270 nan 0.000 0.459 212 V N 5.466 125.511 119.914 0.219 0.000 2.482 212 V HA 0.301 4.421 4.120 0.001 0.000 0.295 212 V C -0.606 175.619 176.094 0.219 0.000 1.026 212 V CA -0.688 61.748 62.300 0.227 0.000 0.856 212 V CB 1.397 33.406 31.823 0.310 0.000 1.001 212 V HN 0.932 nan 8.190 nan 0.000 0.424 213 E N 4.494 124.787 120.200 0.155 0.000 2.359 213 E HA 0.737 5.087 4.350 0.001 0.000 0.266 213 E C -2.844 173.815 176.600 0.099 0.000 0.920 213 E CA -2.081 54.400 56.400 0.136 0.000 0.788 213 E CB 1.572 31.338 29.700 0.109 0.000 1.279 213 E HN 0.377 nan 8.360 nan 0.000 0.438 214 P HA 0.000 nan 4.420 nan 0.000 0.216 214 P CA 0.000 63.134 63.100 0.056 0.000 0.800 214 P CB 0.000 31.729 31.700 0.048 0.000 0.726