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 2ddq_1_H DATA FIRST_RESID 1 DATA SEQUENCE KVKLQESGPE LVKPGASVKM ScKASGYTFT SYVMHWVKQK PGQGLEWIGY DATA SEQUENCE INPYNDGTKY NEKFKGKATL TSDKSSSTAY MELSSLTSED SAVYYcAPYG DATA SEQUENCE GYWGQGTTVT VSSAKTTAPS VYPLAPVCGX XTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EPR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.531 176.600 -0.115 0.000 0.988 1 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 1 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 2 V N 2.102 121.827 119.914 -0.315 0.000 2.521 2 V HA 0.236 4.359 4.120 0.006 0.000 0.286 2 V C -0.413 175.521 176.094 -0.265 0.000 1.034 2 V CA 0.160 62.237 62.300 -0.373 0.000 1.045 2 V CB 0.325 31.534 31.823 -1.024 0.000 0.974 2 V HN 0.539 nan 8.190 nan 0.000 0.480 3 K N 5.830 126.192 120.400 -0.063 0.000 2.427 3 K HA 0.676 5.000 4.320 0.006 0.000 0.252 3 K C -1.521 175.100 176.600 0.034 0.000 0.931 3 K CA -0.728 55.549 56.287 -0.016 0.000 0.793 3 K CB 2.491 34.986 32.500 -0.009 0.000 1.211 3 K HN 0.426 nan 8.250 nan 0.000 0.426 4 L N 2.809 124.055 121.223 0.038 0.000 2.377 4 L HA 0.283 4.626 4.340 0.006 0.000 0.270 4 L C -0.717 176.172 176.870 0.032 0.000 0.991 4 L CA -0.771 54.095 54.840 0.042 0.000 0.851 4 L CB 1.640 43.722 42.059 0.038 0.000 1.218 4 L HN 0.411 nan 8.230 nan 0.000 0.420 5 Q N 3.236 123.044 119.800 0.014 0.000 2.360 5 Q HA 0.319 4.663 4.340 0.006 0.000 0.254 5 Q C -0.828 175.184 176.000 0.020 0.000 0.975 5 Q CA 0.082 55.895 55.803 0.016 0.000 0.912 5 Q CB 0.930 29.669 28.738 0.001 0.000 1.212 5 Q HN 0.443 nan 8.270 nan 0.000 0.452 6 E N 1.168 121.393 120.200 0.042 0.000 2.214 6 E HA 0.421 4.774 4.350 0.006 0.000 0.274 6 E C -0.469 176.173 176.600 0.069 0.000 0.977 6 E CA -0.702 55.736 56.400 0.064 0.000 0.827 6 E CB 1.189 30.938 29.700 0.081 0.000 1.130 6 E HN 0.727 nan 8.360 nan 0.000 0.394 7 S N 0.683 116.437 115.700 0.089 0.000 2.573 7 S HA 0.212 4.685 4.470 0.006 0.000 0.277 7 S C 0.747 175.390 174.600 0.072 0.000 1.346 7 S CA -0.657 57.592 58.200 0.082 0.000 1.034 7 S CB 0.738 63.999 63.200 0.102 0.000 0.879 7 S HN 0.642 nan 8.310 nan 0.000 0.528 8 G N 1.502 110.336 108.800 0.057 0.000 2.732 8 G HA2 0.359 4.323 3.960 0.006 0.000 0.244 8 G HA3 0.359 4.323 3.960 0.006 0.000 0.244 8 G C -2.297 172.634 174.900 0.052 0.000 1.226 8 G CA -1.165 43.963 45.100 0.046 0.000 0.860 8 G HN 0.656 nan 8.290 nan 0.000 0.583 9 P HA 0.109 nan 4.420 nan 0.000 0.266 9 P C -0.691 176.641 177.300 0.053 0.000 1.195 9 P CA 0.331 63.458 63.100 0.046 0.000 0.768 9 P CB 0.961 32.677 31.700 0.027 0.000 0.838 10 E N 2.271 122.513 120.200 0.069 0.000 2.165 10 E HA 0.308 4.662 4.350 0.006 0.000 0.266 10 E C -0.694 175.957 176.600 0.083 0.000 0.889 10 E CA -0.932 55.510 56.400 0.070 0.000 0.756 10 E CB 1.922 31.665 29.700 0.071 0.000 1.131 10 E HN 0.311 nan 8.360 nan 0.000 0.411 11 L N 4.813 126.086 121.223 0.084 0.000 2.301 11 L HA 0.298 4.641 4.340 0.006 0.000 0.278 11 L C -0.827 176.109 176.870 0.109 0.000 1.022 11 L CA -0.765 54.145 54.840 0.116 0.000 0.854 11 L CB 0.811 42.946 42.059 0.126 0.000 1.226 11 L HN 0.276 nan 8.230 nan 0.000 0.429 12 V N 1.463 121.440 119.914 0.104 0.000 3.046 12 V HA 0.686 4.809 4.120 0.006 0.000 0.316 12 V C -0.090 176.046 176.094 0.070 0.000 1.104 12 V CA -1.094 61.252 62.300 0.076 0.000 1.006 12 V CB 1.661 33.517 31.823 0.055 0.000 1.058 12 V HN 0.513 nan 8.190 nan 0.000 0.440 13 K N 1.539 121.966 120.400 0.045 0.000 2.144 13 K HA 0.477 4.800 4.320 0.006 0.000 0.270 13 K C -2.632 173.980 176.600 0.021 0.000 1.005 13 K CA -1.708 54.596 56.287 0.028 0.000 0.932 13 K CB 1.281 33.790 32.500 0.015 0.000 1.021 13 K HN 0.514 nan 8.250 nan 0.000 0.462 14 P HA -0.006 nan 4.420 nan 0.000 0.268 14 P C 0.710 178.011 177.300 0.002 0.000 1.205 14 P CA 0.641 63.747 63.100 0.010 0.000 0.771 14 P CB 0.508 32.208 31.700 0.000 0.000 0.858 15 G N 0.790 109.591 108.800 0.001 0.000 2.284 15 G HA2 -0.216 3.748 3.960 0.006 0.000 0.247 15 G HA3 -0.216 3.748 3.960 0.006 0.000 0.247 15 G C 0.561 175.456 174.900 -0.008 0.000 1.012 15 G CA 0.230 45.327 45.100 -0.006 0.000 0.618 15 G HN 0.851 nan 8.290 nan 0.000 0.521 16 A N -0.319 122.498 122.820 -0.004 0.000 2.388 16 A HA 0.902 5.226 4.320 0.006 0.000 0.280 16 A C 0.694 178.270 177.584 -0.012 0.000 1.377 16 A CA 0.968 53.000 52.037 -0.007 0.000 0.863 16 A CB 0.703 19.703 19.000 -0.001 0.000 1.416 16 A HN 1.091 nan 8.150 nan 0.000 0.517 17 S N -2.693 112.997 115.700 -0.018 0.000 2.671 17 S HA 0.705 5.178 4.470 0.006 0.000 0.299 17 S C -1.259 173.325 174.600 -0.028 0.000 1.116 17 S CA -0.387 57.794 58.200 -0.030 0.000 0.912 17 S CB 1.728 64.903 63.200 -0.041 0.000 1.130 17 S HN 1.291 nan 8.310 nan 0.000 0.501 18 V N 1.404 121.291 119.914 -0.045 0.000 2.969 18 V HA 0.650 4.773 4.120 0.006 0.000 0.304 18 V C -1.810 174.244 176.094 -0.067 0.000 1.192 18 V CA -0.589 61.688 62.300 -0.039 0.000 0.962 18 V CB 2.128 33.936 31.823 -0.025 0.000 1.045 18 V HN 0.818 nan 8.190 nan 0.000 0.428 19 K N 6.994 127.369 120.400 -0.042 0.000 2.579 19 K HA 0.660 4.983 4.320 0.006 0.000 0.250 19 K C -0.531 176.093 176.600 0.039 0.000 0.952 19 K CA -0.659 55.605 56.287 -0.038 0.000 0.857 19 K CB 1.424 33.894 32.500 -0.049 0.000 1.123 19 K HN 0.839 nan 8.250 nan 0.000 0.433 20 M N 1.104 120.724 119.600 0.034 0.000 2.444 20 M HA 0.507 4.991 4.480 0.006 0.000 0.319 20 M C -0.328 176.125 176.300 0.256 0.000 1.183 20 M CA -0.580 54.800 55.300 0.134 0.000 1.032 20 M CB 1.656 34.336 32.600 0.133 0.000 1.569 20 M HN 0.458 nan 8.290 nan 0.000 0.468 21 S N 0.654 116.499 115.700 0.243 0.000 2.607 21 S HA 0.716 5.189 4.470 0.006 0.000 0.303 21 S C -0.956 173.710 174.600 0.111 0.000 1.086 21 S CA -0.827 57.431 58.200 0.098 0.000 0.995 21 S CB 1.901 65.120 63.200 0.031 0.000 1.084 21 S HN 0.978 nan 8.310 nan 0.000 0.507 22 c N 2.798 121.399 118.600 0.003 0.000 2.654 22 c HA 0.552 5.126 4.570 0.006 0.000 0.315 22 c C -0.773 173.270 174.090 -0.078 0.000 1.054 22 c CA -0.578 55.750 56.329 -0.001 0.000 1.419 22 c CB -0.799 41.685 42.510 -0.044 0.000 1.889 22 c HN 0.972 nan 8.230 nan 0.000 0.447 23 K N 4.309 124.656 120.400 -0.088 0.000 2.262 23 K HA 0.613 4.937 4.320 0.006 0.000 0.282 23 K C 0.142 176.690 176.600 -0.087 0.000 1.066 23 K CA 0.096 56.302 56.287 -0.135 0.000 0.901 23 K CB 1.468 33.899 32.500 -0.115 0.000 1.089 23 K HN 0.769 nan 8.250 nan 0.000 0.476 24 A N 2.293 125.037 122.820 -0.127 0.000 2.306 24 A HA 0.586 4.910 4.320 0.006 0.000 0.314 24 A C -0.225 177.261 177.584 -0.164 0.000 1.164 24 A CA -0.450 51.559 52.037 -0.047 0.000 0.822 24 A CB 0.679 19.752 19.000 0.122 0.000 1.130 24 A HN 0.733 nan 8.150 nan 0.000 0.496 25 S N 0.181 115.824 115.700 -0.095 0.000 2.596 25 S HA 0.738 5.212 4.470 0.006 0.000 0.270 25 S C 0.410 174.995 174.600 -0.024 0.000 1.155 25 S CA 0.187 58.324 58.200 -0.105 0.000 0.827 25 S CB 1.157 64.319 63.200 -0.064 0.000 1.130 25 S HN 2.601 nan 8.310 nan 0.000 0.467 26 G N 0.000 108.789 108.800 -0.019 0.000 2.195 26 G HA2 -0.120 3.844 3.960 0.006 0.000 0.246 26 G HA3 -0.120 3.844 3.960 0.006 0.000 0.246 26 G C -0.229 174.766 174.900 0.158 0.000 0.984 26 G CA 0.956 46.086 45.100 0.051 0.000 0.633 26 G HN 2.148 nan 8.290 nan 0.000 0.525 27 Y N -2.425 117.886 120.300 0.019 0.000 2.764 27 Y HA 0.694 5.247 4.550 0.006 0.000 0.331 27 Y C -0.177 175.800 175.900 0.128 0.000 1.280 27 Y CA -0.700 57.445 58.100 0.074 0.000 1.065 27 Y CB 0.330 38.839 38.460 0.082 0.000 1.319 27 Y HN 0.118 nan 8.280 nan 0.000 0.453 28 T N 3.501 118.186 114.554 0.218 0.000 2.863 28 T HA 0.102 4.455 4.350 0.006 0.000 0.299 28 T C 0.537 175.326 174.700 0.147 0.000 0.973 28 T CA -0.144 62.022 62.100 0.111 0.000 0.994 28 T CB -0.374 68.584 68.868 0.149 0.000 0.961 28 T HN 0.616 nan 8.240 nan 0.000 0.552 29 F N 3.942 123.713 119.950 -0.297 0.000 2.082 29 F HA -0.288 4.243 4.527 0.006 0.000 0.298 29 F C 2.522 178.409 175.800 0.146 0.000 1.091 29 F CA 2.443 60.351 58.000 -0.153 0.000 1.230 29 F CB -0.631 38.278 39.000 -0.150 0.000 0.983 29 F HN 0.576 nan 8.300 nan 0.000 0.485 30 T N -3.584 111.053 114.554 0.139 0.000 3.160 30 T HA 0.021 4.375 4.350 0.006 0.000 0.257 30 T C 1.782 176.478 174.700 -0.007 0.000 1.147 30 T CA 0.848 62.982 62.100 0.056 0.000 1.064 30 T CB -0.365 68.629 68.868 0.211 0.000 0.949 30 T HN 0.199 nan 8.240 nan 0.000 0.526 31 S N 0.329 116.056 115.700 0.045 0.000 2.562 31 S HA 0.297 4.770 4.470 0.006 0.000 0.221 31 S C -0.609 173.718 174.600 -0.455 0.000 0.975 31 S CA -0.245 57.844 58.200 -0.185 0.000 0.918 31 S CB -0.181 62.926 63.200 -0.154 0.000 0.772 31 S HN 0.713 nan 8.310 nan 0.000 0.531 32 Y N -0.693 119.592 120.300 -0.025 0.000 2.597 32 Y HA 0.447 5.001 4.550 0.006 0.000 0.340 32 Y C 0.115 175.912 175.900 -0.172 0.000 1.097 32 Y CA -1.670 56.382 58.100 -0.080 0.000 1.037 32 Y CB 0.901 39.350 38.460 -0.019 0.000 1.305 32 Y HN -0.127 nan 8.280 nan 0.000 0.463 33 V N -0.105 119.753 119.914 -0.093 0.000 3.641 33 V HA 0.502 4.626 4.120 0.006 0.000 0.286 33 V C -0.300 175.668 176.094 -0.210 0.000 1.027 33 V CA -0.646 61.486 62.300 -0.281 0.000 1.032 33 V CB 1.042 32.418 31.823 -0.745 0.000 1.238 33 V HN 0.764 nan 8.190 nan 0.000 0.439 34 M N 1.213 120.691 119.600 -0.204 0.000 2.106 34 M HA 0.532 5.015 4.480 0.006 0.000 0.288 34 M C -0.959 175.269 176.300 -0.120 0.000 0.941 34 M CA -0.216 55.004 55.300 -0.132 0.000 0.934 34 M CB 0.542 33.131 32.600 -0.018 0.000 1.551 34 M HN 0.904 nan 8.290 nan 0.000 0.437 35 H N 2.456 121.495 119.070 -0.051 0.000 2.505 35 H HA 0.604 5.163 4.556 0.006 0.000 0.351 35 H C -1.485 173.681 175.328 -0.270 0.000 1.151 35 H CA 0.633 56.726 56.048 0.075 0.000 1.339 35 H CB 0.895 30.768 29.762 0.186 0.000 1.483 35 H HN 0.680 nan 8.280 nan 0.000 0.558 36 W N 1.219 122.510 121.300 -0.016 0.000 2.739 36 W HA 0.557 5.221 4.660 0.006 0.000 0.331 36 W C -1.267 175.192 176.519 -0.099 0.000 1.049 36 W CA -0.594 56.710 57.345 -0.067 0.000 1.234 36 W CB 1.379 30.774 29.460 -0.108 0.000 1.404 36 W HN 0.233 nan 8.180 nan 0.000 0.477 37 V N 3.194 123.232 119.914 0.206 0.000 2.656 37 V HA 0.449 4.572 4.120 0.006 0.000 0.307 37 V C -0.366 175.900 176.094 0.286 0.000 1.051 37 V CA -1.513 60.918 62.300 0.218 0.000 0.893 37 V CB 1.774 33.725 31.823 0.213 0.000 0.999 37 V HN 0.431 nan 8.190 nan 0.000 0.426 38 K N 3.772 124.270 120.400 0.164 0.000 2.182 38 K HA 0.658 4.982 4.320 0.006 0.000 0.262 38 K C -0.821 175.821 176.600 0.070 0.000 0.957 38 K CA -0.566 55.722 56.287 0.001 0.000 0.842 38 K CB 1.599 34.122 32.500 0.039 0.000 1.099 38 K HN 0.772 nan 8.250 nan 0.000 0.438 39 Q N 4.042 123.819 119.800 -0.038 0.000 2.294 39 Q HA 0.218 4.562 4.340 0.006 0.000 0.264 39 Q C -1.524 174.470 176.000 -0.010 0.000 0.992 39 Q CA -0.677 55.164 55.803 0.064 0.000 0.747 39 Q CB 1.419 30.276 28.738 0.198 0.000 1.262 39 Q HN 0.480 nan 8.270 nan 0.000 0.452 40 K N 5.164 125.584 120.400 0.032 0.000 2.297 40 K HA 0.270 4.593 4.320 0.006 0.000 0.286 40 K C -2.224 174.405 176.600 0.047 0.000 1.053 40 K CA -1.770 54.537 56.287 0.034 0.000 0.940 40 K CB 0.757 33.294 32.500 0.062 0.000 1.019 40 K HN 0.505 nan 8.250 nan 0.000 0.475 41 P HA -0.215 nan 4.420 nan 0.000 0.261 41 P C 0.511 177.846 177.300 0.059 0.000 1.140 41 P CA 1.184 64.316 63.100 0.054 0.000 0.757 41 P CB 0.205 31.943 31.700 0.064 0.000 0.735 42 G N 2.098 110.931 108.800 0.056 0.000 2.175 42 G HA2 -0.273 3.691 3.960 0.006 0.000 0.265 42 G HA3 -0.273 3.691 3.960 0.006 0.000 0.265 42 G C 0.048 174.979 174.900 0.051 0.000 0.979 42 G CA 0.702 45.834 45.100 0.053 0.000 0.663 42 G HN 0.631 nan 8.290 nan 0.000 0.533 43 Q N -1.227 118.607 119.800 0.057 0.000 3.156 43 Q HA 0.676 5.020 4.340 0.006 0.000 0.301 43 Q C 1.095 177.136 176.000 0.068 0.000 1.026 43 Q CA -0.386 55.452 55.803 0.059 0.000 0.827 43 Q CB 0.312 29.088 28.738 0.063 0.000 1.490 43 Q HN 0.552 nan 8.270 nan 0.000 0.492 44 G N -0.104 108.741 108.800 0.075 0.000 2.647 44 G HA2 0.338 4.301 3.960 0.006 0.000 0.271 44 G HA3 0.338 4.301 3.960 0.006 0.000 0.271 44 G C -0.848 174.123 174.900 0.119 0.000 1.300 44 G CA -0.337 44.816 45.100 0.088 0.000 0.997 44 G HN 0.319 nan 8.290 nan 0.000 0.533 45 L N -0.302 121.005 121.223 0.139 0.000 2.329 45 L HA 0.496 4.839 4.340 0.006 0.000 0.279 45 L C -0.235 176.767 176.870 0.220 0.000 1.014 45 L CA -0.452 54.504 54.840 0.192 0.000 0.814 45 L CB 1.993 44.176 42.059 0.205 0.000 1.257 45 L HN 0.527 nan 8.230 nan 0.000 0.424 46 E N 1.732 122.083 120.200 0.251 0.000 2.256 46 E HA 0.155 4.509 4.350 0.006 0.000 0.268 46 E C -1.728 175.047 176.600 0.291 0.000 0.877 46 E CA -0.703 55.873 56.400 0.293 0.000 0.757 46 E CB 2.493 32.399 29.700 0.343 0.000 1.183 46 E HN 0.416 nan 8.360 nan 0.000 0.418 47 W N 5.442 126.830 121.300 0.147 0.000 2.388 47 W HA 0.266 4.929 4.660 0.005 0.000 0.308 47 W C -0.012 176.556 176.519 0.082 0.000 1.263 47 W CA -0.174 57.238 57.345 0.112 0.000 1.286 47 W CB 0.324 29.855 29.460 0.117 0.000 1.294 47 W HN 0.662 nan 8.180 nan 0.000 0.493 48 I N 5.126 125.338 120.570 -0.595 0.000 2.400 48 I HA 0.206 4.379 4.170 0.006 0.000 0.248 48 I C 1.559 177.109 176.117 -0.946 0.000 1.109 48 I CA 1.271 62.094 61.300 -0.796 0.000 1.425 48 I CB -0.591 36.999 38.000 -0.683 0.000 1.094 48 I HN 0.635 nan 8.210 nan 0.000 0.425 49 G N -0.462 107.397 108.800 -1.568 0.000 2.352 49 G HA2 0.223 4.186 3.960 0.006 0.000 0.283 49 G HA3 0.223 4.186 3.960 0.006 0.000 0.283 49 G C -1.943 172.617 174.900 -0.567 0.000 1.308 49 G CA -0.265 43.880 45.100 -1.592 0.000 0.892 49 G HN 0.114 nan 8.290 nan 0.000 0.504 50 Y N -1.467 118.667 120.300 -0.277 0.000 2.638 50 Y HA 0.866 5.420 4.550 0.006 0.000 0.335 50 Y C -1.361 174.438 175.900 -0.168 0.000 1.155 50 Y CA -2.149 55.882 58.100 -0.115 0.000 1.046 50 Y CB 1.318 39.664 38.460 -0.191 0.000 1.303 50 Y HN 1.177 nan 8.280 nan 0.000 0.460 51 I N 2.741 123.504 120.570 0.321 0.000 2.545 51 I HA 0.502 4.675 4.170 0.006 0.000 0.292 51 I C -1.446 174.780 176.117 0.181 0.000 1.040 51 I CA -0.614 60.809 61.300 0.204 0.000 1.068 51 I CB 1.636 39.713 38.000 0.129 0.000 1.251 51 I HN 0.774 nan 8.210 nan 0.000 0.424 52 N N 8.552 127.352 118.700 0.166 0.000 2.462 52 N HA 0.400 5.144 4.740 0.006 0.000 0.242 52 N C -2.171 173.365 175.510 0.043 0.000 1.010 52 N CA -2.395 50.687 53.050 0.054 0.000 0.939 52 N CB 1.598 40.148 38.487 0.104 0.000 1.127 52 N HN 0.350 nan 8.380 nan 0.000 0.509 53 P HA -0.155 nan 4.420 nan 0.000 0.217 53 P C 0.901 178.257 177.300 0.093 0.000 1.148 53 P CA 1.022 64.113 63.100 -0.015 0.000 0.828 53 P CB 0.013 31.493 31.700 -0.367 0.000 0.783 54 Y N 1.713 121.998 120.300 -0.026 0.000 2.128 54 Y HA -0.194 4.360 4.550 0.006 0.000 0.284 54 Y C 1.454 177.369 175.900 0.024 0.000 1.154 54 Y CA 2.000 60.103 58.100 0.005 0.000 1.149 54 Y CB -0.491 37.958 38.460 -0.018 0.000 0.976 54 Y HN 0.071 nan 8.280 nan 0.000 0.505 55 N N -2.241 116.456 118.700 -0.006 0.000 2.194 55 N HA 0.054 4.798 4.740 0.006 0.000 0.231 55 N C -0.442 175.068 175.510 0.000 0.000 1.247 55 N CA 0.776 53.781 53.050 -0.075 0.000 0.884 55 N CB -0.102 38.389 38.487 0.006 0.000 1.146 55 N HN 0.183 nan 8.380 nan 0.000 0.516 56 D N -0.497 119.924 120.400 0.034 0.000 3.039 56 D HA -0.122 4.522 4.640 0.006 0.000 0.222 56 D C 0.319 176.655 176.300 0.061 0.000 1.179 56 D CA 1.446 55.479 54.000 0.054 0.000 0.880 56 D CB -1.404 39.420 40.800 0.041 0.000 1.115 56 D HN 0.600 nan 8.370 nan 0.000 0.416 57 G N 0.284 109.131 108.800 0.079 0.000 2.442 57 G HA2 0.435 4.398 3.960 0.006 0.000 0.249 57 G HA3 0.435 4.398 3.960 0.006 0.000 0.249 57 G C 0.534 175.482 174.900 0.078 0.000 1.263 57 G CA 0.660 45.811 45.100 0.086 0.000 0.846 57 G HN 0.236 nan 8.290 nan 0.000 0.555 58 T N -0.998 113.547 114.554 -0.014 0.000 2.916 58 T HA 0.770 5.124 4.350 0.006 0.000 0.292 58 T C -0.809 173.687 174.700 -0.340 0.000 1.064 58 T CA -1.086 60.883 62.100 -0.217 0.000 1.011 58 T CB 2.625 71.301 68.868 -0.321 0.000 1.152 58 T HN 0.327 nan 8.240 nan 0.000 0.510 59 K N 1.529 121.518 120.400 -0.685 0.000 2.581 59 K HA 0.394 4.718 4.320 0.006 0.000 0.249 59 K C -1.949 174.332 176.600 -0.531 0.000 0.966 59 K CA -0.422 55.562 56.287 -0.505 0.000 0.811 59 K CB 1.958 34.076 32.500 -0.636 0.000 1.223 59 K HN 0.770 nan 8.250 nan 0.000 0.438 60 Y N 0.544 120.771 120.300 -0.122 0.000 2.509 60 Y HA 0.298 4.851 4.550 0.006 0.000 0.341 60 Y C 0.835 176.743 175.900 0.014 0.000 1.038 60 Y CA -0.889 57.129 58.100 -0.137 0.000 1.089 60 Y CB 1.324 39.739 38.460 -0.074 0.000 1.241 60 Y HN 0.443 nan 8.280 nan 0.000 0.468 61 N N 2.434 121.245 118.700 0.186 0.000 2.442 61 N HA -0.028 4.715 4.740 0.006 0.000 0.265 61 N C 0.820 176.492 175.510 0.270 0.000 1.138 61 N CA 0.304 53.550 53.050 0.326 0.000 0.956 61 N CB 0.765 39.495 38.487 0.406 0.000 1.067 61 N HN 0.698 nan 8.380 nan 0.000 0.474 62 E N 3.230 123.550 120.200 0.200 0.000 2.169 62 E HA -0.294 4.059 4.350 0.006 0.000 0.202 62 E C 1.133 177.764 176.600 0.051 0.000 1.016 62 E CA 1.200 57.665 56.400 0.109 0.000 0.817 62 E CB 0.032 29.783 29.700 0.086 0.000 0.736 62 E HN 0.704 nan 8.360 nan 0.000 0.462 63 K N -0.451 119.975 120.400 0.042 0.000 2.211 63 K HA -0.141 4.182 4.320 0.006 0.000 0.204 63 K C 1.131 177.519 176.600 -0.353 0.000 1.047 63 K CA 1.048 57.248 56.287 -0.145 0.000 0.935 63 K CB -0.049 32.350 32.500 -0.169 0.000 0.728 63 K HN 0.045 nan 8.250 nan 0.000 0.452 64 F N 0.867 120.821 119.950 0.006 0.000 2.661 64 F HA 0.229 4.759 4.527 0.006 0.000 0.306 64 F C 0.104 175.814 175.800 -0.148 0.000 1.094 64 F CA -0.517 57.461 58.000 -0.037 0.000 1.254 64 F CB 0.570 39.569 39.000 -0.001 0.000 1.040 64 F HN -0.324 nan 8.300 nan 0.000 0.562 65 K N 0.700 121.071 120.400 -0.049 0.000 2.451 65 K HA 0.253 4.577 4.320 0.006 0.000 0.280 65 K C 1.257 177.739 176.600 -0.196 0.000 1.020 65 K CA 1.026 57.175 56.287 -0.230 0.000 1.008 65 K CB 0.469 32.885 32.500 -0.140 0.000 0.917 65 K HN 0.413 nan 8.250 nan 0.000 0.478 66 G N 2.805 111.446 108.800 -0.264 0.000 2.347 66 G HA2 -0.376 3.587 3.960 0.006 0.000 0.247 66 G HA3 -0.376 3.587 3.960 0.006 0.000 0.247 66 G C 1.133 175.957 174.900 -0.126 0.000 1.037 66 G CA 0.885 45.883 45.100 -0.170 0.000 0.622 66 G HN 0.579 nan 8.290 nan 0.000 0.521 67 K N 1.427 121.771 120.400 -0.093 0.000 2.128 67 K HA 0.646 4.969 4.320 0.006 0.000 0.202 67 K C 1.244 177.827 176.600 -0.030 0.000 1.050 67 K CA 1.799 58.069 56.287 -0.028 0.000 0.966 67 K CB -0.200 32.324 32.500 0.040 0.000 0.759 67 K HN 1.209 nan 8.250 nan 0.000 0.454 68 A N -0.135 122.661 122.820 -0.039 0.000 2.340 68 A HA 0.660 4.984 4.320 0.006 0.000 0.331 68 A C -1.085 176.414 177.584 -0.142 0.000 1.140 68 A CA -0.598 51.387 52.037 -0.086 0.000 0.801 68 A CB 1.485 20.457 19.000 -0.047 0.000 1.234 68 A HN 0.188 nan 8.150 nan 0.000 0.469 69 T N 2.739 117.232 114.554 -0.101 0.000 2.890 69 T HA 0.487 4.841 4.350 0.006 0.000 0.295 69 T C -0.641 174.052 174.700 -0.012 0.000 0.993 69 T CA -0.172 61.918 62.100 -0.016 0.000 0.979 69 T CB 0.461 69.290 68.868 -0.063 0.000 0.967 69 T HN 0.475 nan 8.240 nan 0.000 0.441 70 L N 4.074 125.363 121.223 0.110 0.000 2.289 70 L HA 0.724 5.068 4.340 0.006 0.000 0.285 70 L C 0.752 177.639 176.870 0.028 0.000 1.049 70 L CA -0.706 54.090 54.840 -0.073 0.000 0.804 70 L CB 1.215 43.166 42.059 -0.181 0.000 1.195 70 L HN 0.726 nan 8.230 nan 0.000 0.428 71 T N -0.846 113.752 114.554 0.072 0.000 2.865 71 T HA 0.709 5.062 4.350 0.006 0.000 0.294 71 T C -0.525 174.337 174.700 0.269 0.000 1.119 71 T CA -0.839 61.349 62.100 0.147 0.000 1.007 71 T CB 2.105 71.043 68.868 0.117 0.000 1.225 71 T HN 0.553 nan 8.240 nan 0.000 0.515 72 S N 0.072 115.941 115.700 0.281 0.000 2.556 72 S HA 0.569 5.043 4.470 0.006 0.000 0.271 72 S C -2.302 172.497 174.600 0.330 0.000 1.135 72 S CA -0.709 57.712 58.200 0.369 0.000 0.858 72 S CB 2.145 65.558 63.200 0.354 0.000 1.114 72 S HN 0.868 nan 8.310 nan 0.000 0.468 73 D N 1.735 122.332 120.400 0.329 0.000 2.469 73 D HA 0.398 5.042 4.640 0.006 0.000 0.251 73 D C 0.596 176.969 176.300 0.121 0.000 1.173 73 D CA -0.433 53.692 54.000 0.209 0.000 0.882 73 D CB 1.509 42.444 40.800 0.226 0.000 1.129 73 D HN 0.635 nan 8.370 nan 0.000 0.549 74 K N 0.636 121.135 120.400 0.164 0.000 2.147 74 K HA -0.124 4.200 4.320 0.006 0.000 0.205 74 K C 1.925 178.543 176.600 0.031 0.000 1.049 74 K CA 1.289 57.667 56.287 0.152 0.000 0.936 74 K CB 0.138 32.730 32.500 0.152 0.000 0.722 74 K HN 0.382 nan 8.250 nan 0.000 0.446 75 S N 0.428 116.138 115.700 0.018 0.000 2.419 75 S HA -0.118 4.355 4.470 0.006 0.000 0.233 75 S C 1.747 176.316 174.600 -0.052 0.000 1.016 75 S CA 1.417 59.612 58.200 -0.007 0.000 0.974 75 S CB -0.141 63.063 63.200 0.006 0.000 0.786 75 S HN 0.261 nan 8.310 nan 0.000 0.492 76 S N -0.805 114.835 115.700 -0.099 0.000 2.730 76 S HA 0.419 4.893 4.470 0.006 0.000 0.244 76 S C 0.290 174.686 174.600 -0.339 0.000 1.022 76 S CA 0.086 58.194 58.200 -0.154 0.000 1.014 76 S CB -0.128 63.021 63.200 -0.085 0.000 0.963 76 S HN 0.368 nan 8.310 nan 0.000 0.540 77 S N 1.276 116.642 115.700 -0.557 0.000 3.524 77 S HA -0.116 4.358 4.470 0.006 0.000 0.377 77 S C -0.239 173.582 174.600 -1.299 0.000 0.949 77 S CA 1.001 58.404 58.200 -1.329 0.000 1.264 77 S CB -1.890 60.850 63.200 -0.767 0.000 0.918 77 S HN 0.799 nan 8.310 nan 0.000 0.517 78 T N 1.398 115.374 114.554 -0.964 0.000 2.928 78 T HA 0.684 5.038 4.350 0.006 0.000 0.296 78 T C -0.038 174.498 174.700 -0.275 0.000 1.000 78 T CA 0.064 61.845 62.100 -0.532 0.000 0.989 78 T CB 1.830 70.443 68.868 -0.425 0.000 1.005 78 T HN 0.594 nan 8.240 nan 0.000 0.442 79 A N 3.010 125.801 122.820 -0.049 0.000 2.306 79 A HA 0.902 5.225 4.320 0.006 0.000 0.330 79 A C -1.507 176.063 177.584 -0.023 0.000 1.146 79 A CA -0.584 51.591 52.037 0.230 0.000 0.827 79 A CB 0.705 20.025 19.000 0.533 0.000 1.178 79 A HN 0.798 nan 8.150 nan 0.000 0.490 80 Y N -0.369 120.095 120.300 0.273 0.000 2.545 80 Y HA 0.672 5.225 4.550 0.006 0.000 0.348 80 Y C -0.088 175.625 175.900 -0.312 0.000 1.002 80 Y CA -0.638 57.496 58.100 0.057 0.000 1.039 80 Y CB 2.455 40.922 38.460 0.011 0.000 1.271 80 Y HN 0.733 nan 8.280 nan 0.000 0.467 81 M N 2.474 121.830 119.600 -0.407 0.000 2.267 81 M HA 0.422 4.905 4.480 0.006 0.000 0.289 81 M C -1.746 174.331 176.300 -0.373 0.000 1.043 81 M CA -0.371 54.501 55.300 -0.713 0.000 0.928 81 M CB 1.852 33.557 32.600 -1.492 0.000 1.613 81 M HN 0.809 nan 8.290 nan 0.000 0.450 82 E N 5.589 125.626 120.200 -0.272 0.000 2.165 82 E HA 0.495 4.848 4.350 0.006 0.000 0.266 82 E C -1.903 174.586 176.600 -0.186 0.000 0.889 82 E CA -0.617 55.670 56.400 -0.188 0.000 0.756 82 E CB 1.352 30.976 29.700 -0.127 0.000 1.131 82 E HN 0.801 nan 8.360 nan 0.000 0.411 83 L N 4.106 125.221 121.223 -0.180 0.000 2.272 83 L HA 0.361 4.705 4.340 0.006 0.000 0.289 83 L C 0.054 176.874 176.870 -0.085 0.000 1.032 83 L CA -0.666 54.090 54.840 -0.141 0.000 0.810 83 L CB 1.416 43.371 42.059 -0.172 0.000 1.205 83 L HN 0.548 nan 8.230 nan 0.000 0.422 84 S N 0.478 116.138 115.700 -0.066 0.000 2.608 84 S HA 0.471 4.944 4.470 0.006 0.000 0.291 84 S C 0.339 174.919 174.600 -0.033 0.000 1.146 84 S CA -0.646 57.524 58.200 -0.051 0.000 1.043 84 S CB 1.659 64.824 63.200 -0.058 0.000 1.037 84 S HN 0.617 nan 8.310 nan 0.000 0.520 85 S N 0.542 116.226 115.700 -0.026 0.000 3.628 85 S HA -0.130 4.344 4.470 0.006 0.000 0.373 85 S C 0.329 174.926 174.600 -0.005 0.000 0.968 85 S CA 0.236 58.426 58.200 -0.017 0.000 1.215 85 S CB -2.151 61.035 63.200 -0.022 0.000 0.912 85 S HN 0.693 nan 8.310 nan 0.000 0.495 86 L N 1.132 122.356 121.223 0.003 0.000 2.516 86 L HA 0.276 4.619 4.340 0.006 0.000 0.288 86 L C 1.208 178.093 176.870 0.025 0.000 1.246 86 L CA 0.849 55.703 54.840 0.022 0.000 0.844 86 L CB 0.132 42.208 42.059 0.029 0.000 1.106 86 L HN 0.645 nan 8.230 nan 0.000 0.509 87 T N -3.354 111.224 114.554 0.040 0.000 2.816 87 T HA 0.221 4.575 4.350 0.006 0.000 0.299 87 T C 0.663 175.396 174.700 0.055 0.000 1.230 87 T CA -0.210 61.911 62.100 0.034 0.000 1.007 87 T CB 1.419 70.301 68.868 0.023 0.000 1.289 87 T HN 0.553 nan 8.240 nan 0.000 0.508 88 S N -0.293 115.435 115.700 0.045 0.000 2.469 88 S HA -0.106 4.367 4.470 0.006 0.000 0.238 88 S C 1.401 176.045 174.600 0.074 0.000 0.998 88 S CA 0.762 58.998 58.200 0.060 0.000 0.957 88 S CB -0.614 62.609 63.200 0.039 0.000 0.764 88 S HN 0.674 nan 8.310 nan 0.000 0.514 89 E N 1.695 121.935 120.200 0.066 0.000 2.268 89 E HA -0.071 4.282 4.350 0.006 0.000 0.195 89 E C 0.915 177.591 176.600 0.125 0.000 0.995 89 E CA 0.805 57.251 56.400 0.077 0.000 0.836 89 E CB -0.300 29.430 29.700 0.051 0.000 0.763 89 E HN 0.659 nan 8.360 nan 0.000 0.491 90 D N 0.202 120.690 120.400 0.147 0.000 2.349 90 D HA 0.007 4.651 4.640 0.006 0.000 0.215 90 D C 0.101 176.566 176.300 0.274 0.000 1.016 90 D CA 0.167 54.311 54.000 0.239 0.000 0.870 90 D CB 0.183 41.100 40.800 0.194 0.000 0.917 90 D HN -0.130 nan 8.370 nan 0.000 0.524 91 S N 0.588 116.398 115.700 0.183 0.000 2.516 91 S HA 0.475 4.949 4.470 0.006 0.000 0.282 91 S C 0.371 175.038 174.600 0.113 0.000 1.286 91 S CA -0.209 58.091 58.200 0.166 0.000 1.066 91 S CB 1.120 64.402 63.200 0.138 0.000 0.884 91 S HN 0.396 nan 8.310 nan 0.000 0.491 92 A N 2.977 125.834 122.820 0.061 0.000 2.343 92 A HA 0.515 4.839 4.320 0.006 0.000 0.296 92 A C -1.630 175.804 177.584 -0.248 0.000 1.020 92 A CA -0.754 51.209 52.037 -0.123 0.000 0.579 92 A CB 0.364 19.213 19.000 -0.252 0.000 1.441 92 A HN 0.547 nan 8.150 nan 0.000 0.552 93 V N 0.939 120.643 119.914 -0.349 0.000 2.398 93 V HA 0.543 4.667 4.120 0.006 0.000 0.286 93 V C -1.192 174.534 176.094 -0.612 0.000 1.026 93 V CA -0.162 61.915 62.300 -0.371 0.000 0.868 93 V CB 0.779 32.414 31.823 -0.314 0.000 0.982 93 V HN 0.652 nan 8.190 nan 0.000 0.443 94 Y N 4.208 124.403 120.300 -0.174 0.000 2.360 94 Y HA 0.657 5.211 4.550 0.007 0.000 0.337 94 Y C -0.338 175.482 175.900 -0.134 0.000 1.039 94 Y CA -0.539 57.542 58.100 -0.032 0.000 1.109 94 Y CB 1.363 39.910 38.460 0.145 0.000 1.201 94 Y HN 0.526 nan 8.280 nan 0.000 0.458 95 Y N 1.257 121.720 120.300 0.272 0.000 2.549 95 Y HA 0.641 5.194 4.550 0.005 0.000 0.339 95 Y C 0.005 175.767 175.900 -0.230 0.000 1.053 95 Y CA -1.401 56.756 58.100 0.095 0.000 1.105 95 Y CB 1.580 40.173 38.460 0.223 0.000 1.258 95 Y HN 0.725 nan 8.280 nan 0.000 0.478 96 c N 0.304 118.709 118.600 -0.325 0.000 2.614 96 c HA 1.037 5.611 4.570 0.006 0.000 0.320 96 c C -0.501 173.272 174.090 -0.528 0.000 1.200 96 c CA -1.036 54.762 56.329 -0.886 0.000 1.700 96 c CB 0.723 42.452 42.510 -1.302 0.000 2.275 96 c HN 1.109 nan 8.230 nan 0.000 0.492 97 A N 2.954 125.452 122.820 -0.536 0.000 2.530 97 A HA 0.768 5.092 4.320 0.006 0.000 0.297 97 A C -2.415 175.021 177.584 -0.247 0.000 1.059 97 A CA -0.716 51.047 52.037 -0.457 0.000 0.782 97 A CB 1.013 19.461 19.000 -0.920 0.000 1.301 97 A HN 0.625 nan 8.150 nan 0.000 0.394 98 P HA 0.038 nan 4.420 nan 0.000 0.222 98 P C -0.016 177.333 177.300 0.082 0.000 1.153 98 P CA 1.609 64.652 63.100 -0.095 0.000 0.798 98 P CB -0.162 31.355 31.700 -0.305 0.000 0.796 99 Y N -6.105 114.087 120.300 -0.180 0.000 2.741 99 Y HA 0.612 5.166 4.550 0.006 0.000 0.339 99 Y C 1.396 177.219 175.900 -0.127 0.000 1.226 99 Y CA -0.752 57.274 58.100 -0.123 0.000 1.072 99 Y CB -0.344 38.052 38.460 -0.106 0.000 1.331 99 Y HN -0.216 nan 8.280 nan 0.000 0.453 100 G N 0.570 109.410 108.800 0.067 0.000 2.503 100 G HA2 -0.181 3.783 3.960 0.006 0.000 0.221 100 G HA3 -0.181 3.783 3.960 0.006 0.000 0.221 100 G C 1.295 176.192 174.900 -0.006 0.000 1.131 100 G CA 1.032 46.184 45.100 0.087 0.000 0.756 100 G HN 1.318 nan 8.290 nan 0.000 0.572 101 G N -1.315 107.269 108.800 -0.359 0.000 2.534 101 G HA2 0.153 4.117 3.960 0.006 0.000 0.217 101 G HA3 0.153 4.117 3.960 0.006 0.000 0.217 101 G C -0.041 174.308 174.900 -0.919 0.000 1.128 101 G CA 0.154 44.890 45.100 -0.608 0.000 0.784 101 G HN 0.365 nan 8.290 nan 0.000 0.542 102 Y N -1.098 118.891 120.300 -0.518 0.000 2.322 102 Y HA 0.503 5.057 4.550 0.006 0.000 0.324 102 Y C -1.158 174.694 175.900 -0.080 0.000 1.027 102 Y CA -1.682 56.251 58.100 -0.278 0.000 1.179 102 Y CB 1.043 39.238 38.460 -0.442 0.000 1.136 102 Y HN 0.014 nan 8.280 nan 0.000 0.449 103 W N 1.460 122.683 121.300 -0.129 0.000 2.639 103 W HA 0.726 5.391 4.660 0.007 0.000 0.347 103 W C 0.577 177.085 176.519 -0.019 0.000 1.067 103 W CA -1.272 56.006 57.345 -0.111 0.000 1.218 103 W CB 1.384 30.725 29.460 -0.198 0.000 1.393 103 W HN 0.645 nan 8.180 nan 0.000 0.557 104 G N 1.083 110.028 108.800 0.241 0.000 2.616 104 G HA2 0.192 4.155 3.960 0.006 0.000 0.268 104 G HA3 0.192 4.155 3.960 0.006 0.000 0.268 104 G C 0.631 175.720 174.900 0.314 0.000 1.213 104 G CA -0.402 44.814 45.100 0.194 0.000 0.926 104 G HN 0.537 nan 8.290 nan 0.000 0.523 105 Q N -0.106 119.824 119.800 0.217 0.000 2.472 105 Q HA 0.208 4.551 4.340 0.006 0.000 0.208 105 Q C 0.848 176.984 176.000 0.227 0.000 0.958 105 Q CA 0.945 56.880 55.803 0.220 0.000 0.932 105 Q CB -0.446 28.364 28.738 0.120 0.000 1.007 105 Q HN 1.750 nan 8.270 nan 0.000 0.508 106 G N 0.274 109.173 108.800 0.164 0.000 2.716 106 G HA2 -0.173 3.791 3.960 0.006 0.000 0.686 106 G HA3 -0.173 3.791 3.960 0.006 0.000 0.686 106 G C -0.909 173.946 174.900 -0.075 0.000 1.337 106 G CA -0.169 44.817 45.100 -0.191 0.000 0.829 106 G HN 0.217 nan 8.290 nan 0.000 0.599 107 T N 2.189 116.717 114.554 -0.044 0.000 2.815 107 T HA 0.626 4.979 4.350 0.006 0.000 0.289 107 T C 0.412 175.162 174.700 0.083 0.000 1.000 107 T CA 0.006 62.146 62.100 0.067 0.000 0.958 107 T CB 1.265 70.230 68.868 0.161 0.000 0.944 107 T HN 0.798 nan 8.240 nan 0.000 0.442 108 T N 3.363 117.948 114.554 0.052 0.000 2.794 108 T HA 0.424 4.777 4.350 0.006 0.000 0.296 108 T C 0.085 174.857 174.700 0.119 0.000 0.949 108 T CA -0.434 61.702 62.100 0.059 0.000 1.101 108 T CB 0.587 69.471 68.868 0.026 0.000 0.905 108 T HN 0.293 nan 8.240 nan 0.000 0.516 109 V N 4.173 124.194 119.914 0.178 0.000 2.448 109 V HA 0.439 4.562 4.120 0.006 0.000 0.295 109 V C 0.212 176.406 176.094 0.167 0.000 1.025 109 V CA -0.721 61.695 62.300 0.194 0.000 0.859 109 V CB 1.895 33.894 31.823 0.293 0.000 0.988 109 V HN 0.951 nan 8.190 nan 0.000 0.431 110 T N 4.445 119.087 114.554 0.147 0.000 2.809 110 T HA 0.428 4.781 4.350 0.006 0.000 0.296 110 T C -0.307 174.494 174.700 0.167 0.000 1.015 110 T CA -0.330 61.869 62.100 0.165 0.000 0.954 110 T CB 1.353 70.325 68.868 0.175 0.000 0.950 110 T HN 0.320 nan 8.240 nan 0.000 0.450 111 V N 3.759 123.765 119.914 0.153 0.000 2.334 111 V HA 0.688 4.811 4.120 0.006 0.000 0.267 111 V C 0.231 176.391 176.094 0.111 0.000 1.040 111 V CA -0.275 62.096 62.300 0.118 0.000 0.866 111 V CB 0.699 32.579 31.823 0.095 0.000 1.019 111 V HN 0.912 nan 8.190 nan 0.000 0.468 112 S N 2.945 118.708 115.700 0.105 0.000 2.547 112 S HA 0.411 4.884 4.470 0.006 0.000 0.270 112 S C 0.612 175.194 174.600 -0.029 0.000 1.150 112 S CA 0.139 58.363 58.200 0.040 0.000 0.850 112 S CB 2.223 65.488 63.200 0.107 0.000 1.118 112 S HN 0.874 nan 8.310 nan 0.000 0.461 113 S N 2.134 117.765 115.700 -0.114 0.000 2.556 113 S HA 0.500 4.974 4.470 0.006 0.000 0.216 113 S C 0.812 175.289 174.600 -0.206 0.000 0.970 113 S CA 0.242 58.373 58.200 -0.115 0.000 0.912 113 S CB -0.173 62.972 63.200 -0.091 0.000 0.790 113 S HN 1.174 nan 8.310 nan 0.000 0.504 114 A N 2.172 124.726 122.820 -0.443 0.000 2.366 114 A HA 0.581 4.905 4.320 0.006 0.000 0.249 114 A C 0.158 177.499 177.584 -0.405 0.000 1.084 114 A CA -0.285 51.365 52.037 -0.645 0.000 0.794 114 A CB 0.331 18.502 19.000 -1.381 0.000 1.034 114 A HN 0.337 nan 8.150 nan 0.000 0.491 115 K N 0.615 120.913 120.400 -0.170 0.000 2.221 115 K HA 0.451 4.774 4.320 0.006 0.000 0.243 115 K C -0.160 176.600 176.600 0.267 0.000 0.968 115 K CA -0.573 55.759 56.287 0.075 0.000 0.846 115 K CB 0.896 33.423 32.500 0.045 0.000 1.141 115 K HN 0.649 nan 8.250 nan 0.000 0.434 116 T N 2.166 116.908 114.554 0.313 0.000 2.905 116 T HA 0.114 4.467 4.350 0.006 0.000 0.299 116 T C -0.235 174.636 174.700 0.284 0.000 1.024 116 T CA 0.626 62.933 62.100 0.345 0.000 1.151 116 T CB -0.095 68.897 68.868 0.206 0.000 0.987 116 T HN 0.387 nan 8.240 nan 0.000 0.535 117 T N 2.592 117.357 114.554 0.351 0.000 3.011 117 T HA 0.590 4.943 4.350 0.006 0.000 0.303 117 T C 0.011 174.835 174.700 0.207 0.000 0.997 117 T CA -0.772 61.467 62.100 0.232 0.000 1.007 117 T CB 1.473 70.451 68.868 0.184 0.000 1.017 117 T HN 0.753 nan 8.240 nan 0.000 0.443 118 A N 5.003 127.913 122.820 0.149 0.000 2.407 118 A HA 0.669 4.993 4.320 0.006 0.000 0.248 118 A C -2.043 175.520 177.584 -0.036 0.000 1.082 118 A CA -1.161 50.915 52.037 0.065 0.000 0.785 118 A CB -0.248 18.806 19.000 0.090 0.000 1.020 118 A HN 0.563 nan 8.150 nan 0.000 0.489 119 P HA 0.203 nan 4.420 nan 0.000 0.276 119 P C -0.403 176.834 177.300 -0.106 0.000 1.244 119 P CA -0.238 62.821 63.100 -0.068 0.000 0.801 119 P CB 1.117 32.718 31.700 -0.165 0.000 1.006 120 S N 0.397 116.014 115.700 -0.138 0.000 2.442 120 S HA 0.381 4.855 4.470 0.006 0.000 0.297 120 S C -0.331 173.948 174.600 -0.536 0.000 1.131 120 S CA -0.555 57.447 58.200 -0.330 0.000 1.092 120 S CB 0.261 63.275 63.200 -0.310 0.000 0.998 120 S HN 0.183 nan 8.310 nan 0.000 0.478 121 V N 5.820 125.393 119.914 -0.568 0.000 2.378 121 V HA 0.457 4.581 4.120 0.006 0.000 0.288 121 V C -1.433 174.398 176.094 -0.439 0.000 1.016 121 V CA -0.660 61.377 62.300 -0.439 0.000 0.840 121 V CB 0.655 32.342 31.823 -0.227 0.000 0.994 121 V HN 0.787 nan 8.190 nan 0.000 0.431 122 Y N 6.088 126.400 120.300 0.020 0.000 2.364 122 Y HA 0.584 5.136 4.550 0.005 0.000 0.340 122 Y C -2.220 173.705 175.900 0.042 0.000 0.975 122 Y CA -3.339 54.780 58.100 0.031 0.000 1.089 122 Y CB 1.847 40.328 38.460 0.036 0.000 1.192 122 Y HN 0.408 nan 8.280 nan 0.000 0.454 123 P HA 0.249 nan 4.420 nan 0.000 0.279 123 P C -0.931 176.462 177.300 0.156 0.000 1.239 123 P CA -0.175 63.022 63.100 0.161 0.000 0.789 123 P CB 1.565 33.354 31.700 0.149 0.000 0.933 124 L N 2.375 123.683 121.223 0.142 0.000 2.337 124 L HA 0.518 4.862 4.340 0.006 0.000 0.269 124 L C 0.632 177.527 176.870 0.043 0.000 1.018 124 L CA -0.758 54.141 54.840 0.098 0.000 0.876 124 L CB 1.183 43.304 42.059 0.104 0.000 1.236 124 L HN 0.377 nan 8.230 nan 0.000 0.436 125 A N 4.538 127.393 122.820 0.057 0.000 2.286 125 A HA 0.821 5.145 4.320 0.006 0.000 0.286 125 A C -2.387 175.223 177.584 0.044 0.000 1.097 125 A CA -1.332 50.734 52.037 0.048 0.000 0.821 125 A CB 0.264 19.370 19.000 0.175 0.000 1.076 125 A HN 0.373 nan 8.150 nan 0.000 0.490 126 P HA 0.280 nan 4.420 nan 0.000 0.272 126 P C -0.266 177.080 177.300 0.077 0.000 1.230 126 P CA -0.362 62.770 63.100 0.052 0.000 0.788 126 P CB 0.393 32.135 31.700 0.069 0.000 0.949 127 V N -0.466 119.480 119.914 0.054 0.000 2.673 127 V HA 0.043 4.166 4.120 0.006 0.000 0.303 127 V C 0.603 176.732 176.094 0.059 0.000 1.046 127 V CA -1.196 61.133 62.300 0.048 0.000 1.126 127 V CB -1.158 30.684 31.823 0.032 0.000 0.934 127 V HN 0.858 nan 8.190 nan 0.000 0.487 128 C N 3.471 122.804 119.300 0.054 0.000 2.502 128 C HA 0.665 5.128 4.460 0.006 0.000 0.404 128 C C 0.905 175.921 174.990 0.043 0.000 1.409 128 C CA 0.363 59.412 59.018 0.052 0.000 1.648 128 C CB -1.642 26.121 27.740 0.038 0.000 2.571 128 C HN 1.979 nan 8.230 nan 0.000 0.601 133 G N 0.794 109.615 108.800 0.035 0.000 2.509 133 G HA2 0.480 4.443 3.960 0.006 0.000 0.269 133 G HA3 0.480 4.443 3.960 0.006 0.000 0.269 133 G C 1.187 176.106 174.900 0.032 0.000 1.416 133 G CA 0.291 45.408 45.100 0.028 0.000 1.052 133 G HN 1.234 nan 8.290 nan 0.000 0.542 134 S N -2.159 113.556 115.700 0.027 0.000 2.524 134 S HA 0.363 4.837 4.470 0.006 0.000 0.215 134 S C 0.723 175.341 174.600 0.029 0.000 0.986 134 S CA 0.053 58.269 58.200 0.027 0.000 0.911 134 S CB 0.385 63.596 63.200 0.018 0.000 0.805 134 S HN 0.312 nan 8.310 nan 0.000 0.501 135 S N 1.427 117.143 115.700 0.026 0.000 2.557 135 S HA 0.700 5.174 4.470 0.006 0.000 0.291 135 S C -0.668 173.943 174.600 0.018 0.000 1.116 135 S CA -0.658 57.552 58.200 0.017 0.000 0.992 135 S CB 1.800 65.002 63.200 0.003 0.000 1.028 135 S HN 0.482 nan 8.310 nan 0.000 0.484 136 V N 1.464 121.383 119.914 0.009 0.000 2.628 136 V HA 0.805 4.928 4.120 0.006 0.000 0.306 136 V C -0.294 175.739 176.094 -0.102 0.000 1.045 136 V CA -0.583 61.709 62.300 -0.013 0.000 0.905 136 V CB 1.646 33.501 31.823 0.053 0.000 0.997 136 V HN 0.695 nan 8.190 nan 0.000 0.436 137 T N 5.709 120.193 114.554 -0.117 0.000 2.786 137 T HA 0.729 5.082 4.350 0.006 0.000 0.283 137 T C -0.404 174.165 174.700 -0.220 0.000 0.992 137 T CA -0.222 61.786 62.100 -0.153 0.000 0.954 137 T CB 0.923 69.749 68.868 -0.070 0.000 0.934 137 T HN 0.621 nan 8.240 nan 0.000 0.440 138 L N 2.023 123.047 121.223 -0.331 0.000 2.322 138 L HA 0.926 5.269 4.340 0.006 0.000 0.269 138 L C 0.705 177.466 176.870 -0.182 0.000 1.012 138 L CA -0.917 53.715 54.840 -0.347 0.000 0.815 138 L CB 1.945 43.650 42.059 -0.590 0.000 1.295 138 L HN 0.747 nan 8.230 nan 0.000 0.438 139 G N -0.638 108.173 108.800 0.018 0.000 2.733 139 G HA2 0.598 4.561 3.960 0.006 0.000 0.288 139 G HA3 0.598 4.561 3.960 0.006 0.000 0.288 139 G C -2.086 173.043 174.900 0.382 0.000 1.373 139 G CA -0.450 44.786 45.100 0.228 0.000 0.895 139 G HN 0.666 nan 8.290 nan 0.000 0.479 140 c N 0.890 119.715 118.600 0.376 0.000 2.607 140 c HA 0.726 5.299 4.570 0.006 0.000 0.350 140 c C -0.795 173.389 174.090 0.155 0.000 1.101 140 c CA -0.904 55.546 56.329 0.201 0.000 1.282 140 c CB -0.138 42.358 42.510 -0.024 0.000 1.825 140 c HN 0.977 nan 8.230 nan 0.000 0.460 141 L N 6.867 128.174 121.223 0.140 0.000 2.325 141 L HA 0.915 5.259 4.340 0.006 0.000 0.281 141 L C -0.559 176.362 176.870 0.084 0.000 1.004 141 L CA -0.337 54.591 54.840 0.146 0.000 0.823 141 L CB 1.689 43.861 42.059 0.190 0.000 1.236 141 L HN 0.635 nan 8.230 nan 0.000 0.415 142 V N 3.097 123.057 119.914 0.077 0.000 2.370 142 V HA 0.570 4.694 4.120 0.006 0.000 0.283 142 V C -0.444 175.746 176.094 0.160 0.000 1.023 142 V CA -0.288 62.037 62.300 0.041 0.000 0.857 142 V CB 1.274 33.094 31.823 -0.005 0.000 0.985 142 V HN 1.041 nan 8.190 nan 0.000 0.443 143 K N 4.335 124.795 120.400 0.100 0.000 2.295 143 K HA 0.696 5.020 4.320 0.006 0.000 0.239 143 K C 0.694 177.368 176.600 0.123 0.000 0.991 143 K CA -0.326 56.039 56.287 0.130 0.000 0.845 143 K CB 1.667 34.258 32.500 0.151 0.000 1.197 143 K HN 1.571 nan 8.250 nan 0.000 0.441 144 G N 2.893 111.722 108.800 0.047 0.000 2.266 144 G HA2 -0.264 3.699 3.960 0.006 0.000 0.269 144 G HA3 -0.264 3.699 3.960 0.006 0.000 0.269 144 G C -0.584 174.352 174.900 0.060 0.000 0.863 144 G CA 1.340 46.445 45.100 0.008 0.000 1.268 144 G HN 0.544 nan 8.290 nan 0.000 0.426 145 Y N -1.277 119.053 120.300 0.050 0.000 2.602 145 Y HA 0.889 5.442 4.550 0.005 0.000 0.330 145 Y C -0.386 175.671 175.900 0.260 0.000 1.114 145 Y CA -3.072 55.015 58.100 -0.022 0.000 1.182 145 Y CB 1.508 39.758 38.460 -0.350 0.000 1.305 145 Y HN 0.435 nan 8.280 nan 0.000 0.502 146 F N 2.226 122.351 119.950 0.291 0.000 2.680 146 F HA 0.510 5.041 4.527 0.006 0.000 0.315 146 F C -3.062 172.979 175.800 0.401 0.000 1.099 146 F CA -1.818 56.391 58.000 0.348 0.000 1.033 146 F CB 1.930 41.059 39.000 0.215 0.000 1.285 146 F HN 0.470 nan 8.300 nan 0.000 0.457 147 P HA 0.256 nan 4.420 nan 0.000 0.317 147 P C -0.937 176.210 177.300 -0.255 0.000 1.307 147 P CA -0.177 62.268 63.100 -1.092 0.000 0.749 147 P CB 1.174 32.258 31.700 -1.026 0.000 1.377 148 E N -0.047 119.905 120.200 -0.413 0.000 2.371 148 E HA 0.272 4.626 4.350 0.006 0.000 0.257 148 E C -1.696 174.817 176.600 -0.144 0.000 1.134 148 E CA -1.220 55.046 56.400 -0.222 0.000 0.919 148 E CB 0.149 29.590 29.700 -0.430 0.000 1.025 148 E HN 0.458 nan 8.360 nan 0.000 0.438 149 P HA 0.375 nan 4.420 nan 0.000 0.332 149 P C -1.335 175.924 177.300 -0.069 0.000 1.256 149 P CA -0.518 62.546 63.100 -0.059 0.000 0.819 149 P CB 1.202 32.856 31.700 -0.076 0.000 1.377 150 V N -4.118 115.705 119.914 -0.153 0.000 3.078 150 V HA 0.865 4.989 4.120 0.006 0.000 0.311 150 V C -0.691 175.313 176.094 -0.151 0.000 1.138 150 V CA -0.740 61.432 62.300 -0.212 0.000 1.007 150 V CB 1.248 32.761 31.823 -0.515 0.000 1.045 150 V HN 0.799 nan 8.190 nan 0.000 0.432 151 T N 1.528 116.000 114.554 -0.137 0.000 2.809 151 T HA 0.750 5.104 4.350 0.006 0.000 0.284 151 T C -0.851 173.767 174.700 -0.137 0.000 0.992 151 T CA -0.411 61.622 62.100 -0.111 0.000 0.957 151 T CB 1.356 70.171 68.868 -0.088 0.000 0.942 151 T HN 1.110 nan 8.240 nan 0.000 0.439 152 L N 3.608 124.748 121.223 -0.139 0.000 2.346 152 L HA 0.866 5.210 4.340 0.006 0.000 0.274 152 L C -0.225 176.519 176.870 -0.209 0.000 1.007 152 L CA -0.236 54.479 54.840 -0.208 0.000 0.818 152 L CB 2.012 43.939 42.059 -0.219 0.000 1.284 152 L HN 1.130 nan 8.230 nan 0.000 0.424 153 T N -0.939 113.434 114.554 -0.302 0.000 2.841 153 T HA 0.544 4.898 4.350 0.006 0.000 0.296 153 T C -1.526 172.946 174.700 -0.380 0.000 1.166 153 T CA -0.663 61.309 62.100 -0.213 0.000 1.007 153 T CB 1.075 69.888 68.868 -0.092 0.000 1.253 153 T HN 0.541 nan 8.240 nan 0.000 0.511 154 W N 0.982 122.265 121.300 -0.028 0.000 2.532 154 W HA 0.581 5.250 4.660 0.015 0.000 0.321 154 W C 0.200 176.711 176.519 -0.013 0.000 1.037 154 W CA -0.382 56.949 57.345 -0.023 0.000 1.220 154 W CB 1.000 30.440 29.460 -0.033 0.000 1.361 154 W HN 0.814 nan 8.180 nan 0.000 0.468 155 N N 1.995 120.812 118.700 0.194 0.000 2.716 155 N HA -0.262 4.481 4.740 0.006 0.000 0.250 155 N C 0.475 176.027 175.510 0.070 0.000 1.033 155 N CA 1.764 54.888 53.050 0.123 0.000 0.727 155 N CB -1.420 37.150 38.487 0.137 0.000 0.950 155 N HN 0.581 nan 8.380 nan 0.000 0.541 156 S N -3.753 111.966 115.700 0.033 0.000 2.929 156 S HA -0.208 4.266 4.470 0.006 0.000 0.271 156 S C 1.217 175.826 174.600 0.015 0.000 1.295 156 S CA 2.051 60.256 58.200 0.007 0.000 1.277 156 S CB -1.377 61.828 63.200 0.009 0.000 1.557 156 S HN 1.611 nan 8.310 nan 0.000 0.666 157 G N -1.037 107.789 108.800 0.043 0.000 2.205 157 G HA2 -0.202 3.762 3.960 0.006 0.000 0.180 157 G HA3 -0.202 3.762 3.960 0.006 0.000 0.180 157 G C 0.671 175.599 174.900 0.046 0.000 1.004 157 G CA 0.689 45.814 45.100 0.042 0.000 0.670 157 G HN 0.706 nan 8.290 nan 0.000 0.496 158 S N -0.447 115.285 115.700 0.053 0.000 2.335 158 S HA 0.124 4.598 4.470 0.006 0.000 0.217 158 S C 0.970 175.597 174.600 0.045 0.000 1.032 158 S CA 1.009 59.235 58.200 0.043 0.000 0.985 158 S CB -0.028 63.199 63.200 0.045 0.000 0.896 158 S HN 0.580 nan 8.310 nan 0.000 0.445 159 L N 3.060 124.326 121.223 0.071 0.000 2.363 159 L HA 0.279 4.622 4.340 0.006 0.000 0.286 159 L C 0.632 177.537 176.870 0.058 0.000 1.106 159 L CA 0.061 54.931 54.840 0.050 0.000 0.859 159 L CB 0.237 42.332 42.059 0.060 0.000 1.223 159 L HN 0.212 nan 8.230 nan 0.000 0.446 160 S N -0.001 115.705 115.700 0.011 0.000 2.733 160 S HA 0.309 4.783 4.470 0.006 0.000 0.247 160 S C 0.608 175.173 174.600 -0.058 0.000 1.043 160 S CA -0.409 57.792 58.200 0.003 0.000 1.066 160 S CB 0.103 63.310 63.200 0.011 0.000 1.045 160 S HN 0.463 nan 8.310 nan 0.000 0.586 161 S N 1.259 116.912 115.700 -0.078 0.000 2.616 161 S HA 0.627 5.100 4.470 0.006 0.000 0.277 161 S C 1.022 175.524 174.600 -0.163 0.000 1.234 161 S CA 0.106 58.243 58.200 -0.106 0.000 1.028 161 S CB 0.919 64.074 63.200 -0.075 0.000 0.988 161 S HN 1.160 nan 8.310 nan 0.000 0.522 162 G N 0.788 109.471 108.800 -0.195 0.000 2.249 162 G HA2 -0.197 3.766 3.960 0.006 0.000 0.273 162 G HA3 -0.197 3.766 3.960 0.006 0.000 0.273 162 G C -0.141 174.550 174.900 -0.348 0.000 1.036 162 G CA 0.203 45.158 45.100 -0.241 0.000 0.824 162 G HN 0.613 nan 8.290 nan 0.000 0.504 163 V N -0.395 119.275 119.914 -0.407 0.000 2.667 163 V HA 0.717 4.840 4.120 0.006 0.000 0.308 163 V C -0.053 175.717 176.094 -0.540 0.000 1.048 163 V CA -0.851 61.224 62.300 -0.375 0.000 0.928 163 V CB 2.001 33.716 31.823 -0.180 0.000 1.004 163 V HN 0.435 nan 8.190 nan 0.000 0.444 164 H N 0.777 119.762 119.070 -0.141 0.000 3.013 164 H HA 0.478 5.034 4.556 0.001 0.000 0.326 164 H C -0.635 174.454 175.328 -0.398 0.000 0.973 164 H CA -0.324 55.526 56.048 -0.331 0.000 1.369 164 H CB 1.631 31.143 29.762 -0.416 0.000 1.598 164 H HN 0.595 nan 8.280 nan 0.000 0.518 165 T N 4.515 118.921 114.554 -0.245 0.000 2.772 165 T HA 0.292 4.645 4.350 0.006 0.000 0.288 165 T C -0.372 174.196 174.700 -0.219 0.000 0.994 165 T CA -0.598 61.439 62.100 -0.104 0.000 0.951 165 T CB 0.070 68.949 68.868 0.018 0.000 0.933 165 T HN 0.216 nan 8.240 nan 0.000 0.447 166 F N 3.634 123.657 119.950 0.122 0.000 2.375 166 F HA 0.428 4.955 4.527 -0.000 0.000 0.333 166 F C -1.738 174.117 175.800 0.092 0.000 1.104 166 F CA -2.633 55.425 58.000 0.097 0.000 1.149 166 F CB -0.043 39.010 39.000 0.087 0.000 1.190 166 F HN 0.326 nan 8.300 nan 0.000 0.533 167 P HA 0.116 nan 4.420 nan 0.000 0.267 167 P C -0.790 176.632 177.300 0.204 0.000 1.200 167 P CA -0.163 63.045 63.100 0.180 0.000 0.772 167 P CB 0.442 32.232 31.700 0.150 0.000 0.855 168 A N 2.461 125.396 122.820 0.193 0.000 2.366 168 A HA 0.498 4.822 4.320 0.006 0.000 0.249 168 A C -0.281 177.455 177.584 0.253 0.000 1.084 168 A CA -0.030 52.153 52.037 0.244 0.000 0.794 168 A CB 0.238 19.397 19.000 0.265 0.000 1.034 168 A HN 0.383 nan 8.150 nan 0.000 0.491 169 V N 1.584 121.644 119.914 0.243 0.000 3.049 169 V HA 0.304 4.428 4.120 0.006 0.000 0.309 169 V C -0.274 175.830 176.094 0.017 0.000 1.148 169 V CA -0.604 61.787 62.300 0.152 0.000 0.990 169 V CB 1.981 33.851 31.823 0.079 0.000 1.039 169 V HN 0.824 nan 8.190 nan 0.000 0.430 170 L N 2.558 123.706 121.223 -0.126 0.000 2.410 170 L HA 0.270 4.613 4.340 0.006 0.000 0.273 170 L C 0.929 177.683 176.870 -0.193 0.000 1.152 170 L CA 0.521 55.154 54.840 -0.345 0.000 0.855 170 L CB 1.167 43.025 42.059 -0.334 0.000 1.129 170 L HN 0.829 nan 8.230 nan 0.000 0.463 171 Q N 1.695 121.365 119.800 -0.217 0.000 1.952 171 Q HA 0.023 4.367 4.340 0.006 0.000 0.417 171 Q C 1.392 177.318 176.000 -0.123 0.000 0.963 171 Q CA 0.625 56.350 55.803 -0.129 0.000 0.833 171 Q CB 0.323 29.000 28.738 -0.103 0.000 2.051 171 Q HN 0.849 nan 8.270 nan 0.000 0.419 172 S N 0.827 116.456 115.700 -0.118 0.000 2.326 172 S HA -0.058 4.415 4.470 0.006 0.000 0.177 172 S C 0.403 174.912 174.600 -0.152 0.000 1.249 172 S CA 1.190 59.324 58.200 -0.110 0.000 1.797 172 S CB -0.497 62.648 63.200 -0.091 0.000 0.744 172 S HN 0.456 nan 8.310 nan 0.000 0.375 173 D N 0.432 120.726 120.400 -0.176 0.000 2.559 173 D HA 0.461 5.104 4.640 0.006 0.000 0.234 173 D C -0.774 175.371 176.300 -0.258 0.000 1.226 173 D CA 0.031 53.893 54.000 -0.229 0.000 0.830 173 D CB 0.054 40.720 40.800 -0.224 0.000 1.028 173 D HN 0.145 nan 8.370 nan 0.000 0.492 174 L N 0.211 121.293 121.223 -0.236 0.000 2.341 174 L HA 0.503 4.847 4.340 0.006 0.000 0.267 174 L C -0.585 176.069 176.870 -0.359 0.000 1.009 174 L CA -1.152 53.594 54.840 -0.156 0.000 0.819 174 L CB 1.308 43.317 42.059 -0.083 0.000 1.323 174 L HN -0.043 nan 8.230 nan 0.000 0.425 175 Y N -0.196 119.902 120.300 -0.336 0.000 2.432 175 Y HA 0.533 5.086 4.550 0.005 0.000 0.322 175 Y C 0.503 176.089 175.900 -0.523 0.000 1.246 175 Y CA -0.294 57.489 58.100 -0.529 0.000 1.268 175 Y CB 1.901 39.838 38.460 -0.872 0.000 1.276 175 Y HN 0.383 nan 8.280 nan 0.000 0.499 176 T N 3.247 117.755 114.554 -0.076 0.000 3.105 176 T HA 0.603 4.957 4.350 0.006 0.000 0.321 176 T C -1.857 172.954 174.700 0.184 0.000 1.135 176 T CA -0.651 61.492 62.100 0.071 0.000 1.053 176 T CB 0.503 69.397 68.868 0.043 0.000 1.133 176 T HN 0.710 nan 8.240 nan 0.000 0.463 177 L N 3.410 124.791 121.223 0.262 0.000 2.409 177 L HA 0.980 5.323 4.340 0.006 0.000 0.255 177 L C -1.140 175.859 176.870 0.215 0.000 1.027 177 L CA -0.569 54.421 54.840 0.250 0.000 0.834 177 L CB 2.132 44.370 42.059 0.298 0.000 1.426 177 L HN 0.830 nan 8.230 nan 0.000 0.411 178 S N 0.784 116.637 115.700 0.254 0.000 2.651 178 S HA 0.832 5.306 4.470 0.006 0.000 0.279 178 S C -0.991 173.845 174.600 0.394 0.000 1.148 178 S CA -0.620 57.740 58.200 0.266 0.000 0.837 178 S CB 1.699 65.023 63.200 0.208 0.000 1.138 178 S HN 0.836 nan 8.310 nan 0.000 0.478 179 S N 0.200 116.137 115.700 0.396 0.000 2.533 179 S HA 0.795 5.269 4.470 0.006 0.000 0.271 179 S C -1.383 173.541 174.600 0.539 0.000 1.143 179 S CA -0.285 58.201 58.200 0.476 0.000 0.891 179 S CB 1.440 64.903 63.200 0.438 0.000 1.105 179 S HN 1.630 nan 8.310 nan 0.000 0.468 180 S N 1.988 117.924 115.700 0.394 0.000 2.536 180 S HA 0.835 5.309 4.470 0.006 0.000 0.287 180 S C -1.191 173.309 174.600 -0.166 0.000 1.101 180 S CA -0.722 57.566 58.200 0.147 0.000 0.950 180 S CB 1.543 64.868 63.200 0.209 0.000 1.056 180 S HN 1.093 nan 8.310 nan 0.000 0.481 181 V N 2.678 122.265 119.914 -0.544 0.000 2.638 181 V HA 0.835 4.959 4.120 0.006 0.000 0.306 181 V C -0.615 175.203 176.094 -0.460 0.000 1.052 181 V CA 0.026 61.913 62.300 -0.689 0.000 0.885 181 V CB 2.026 33.028 31.823 -1.368 0.000 0.999 181 V HN 1.320 nan 8.190 nan 0.000 0.424 182 T N 4.361 118.737 114.554 -0.296 0.000 2.792 182 T HA 0.802 5.155 4.350 0.006 0.000 0.280 182 T C -0.460 174.140 174.700 -0.167 0.000 0.990 182 T CA -0.222 61.759 62.100 -0.198 0.000 0.960 182 T CB 1.256 70.065 68.868 -0.100 0.000 0.939 182 T HN 1.468 nan 8.240 nan 0.000 0.439 183 V N 0.178 120.010 119.914 -0.136 0.000 3.126 183 V HA 0.903 5.026 4.120 0.006 0.000 0.314 183 V C 0.262 176.346 176.094 -0.016 0.000 1.138 183 V CA -1.025 61.232 62.300 -0.073 0.000 1.034 183 V CB 1.339 33.127 31.823 -0.058 0.000 1.075 183 V HN 1.138 nan 8.190 nan 0.000 0.442 184 T N -0.387 114.173 114.554 0.010 0.000 2.913 184 T HA 0.269 4.623 4.350 0.006 0.000 0.297 184 T C 1.176 175.917 174.700 0.069 0.000 1.029 184 T CA 0.255 62.373 62.100 0.029 0.000 1.104 184 T CB 0.910 69.791 68.868 0.023 0.000 0.964 184 T HN 1.334 nan 8.240 nan 0.000 0.532 185 S N 1.435 117.181 115.700 0.076 0.000 2.507 185 S HA -0.083 4.391 4.470 0.006 0.000 0.235 185 S C 1.970 176.622 174.600 0.086 0.000 0.988 185 S CA 0.455 58.723 58.200 0.114 0.000 0.944 185 S CB -0.592 62.665 63.200 0.095 0.000 0.762 185 S HN 0.688 nan 8.310 nan 0.000 0.526 186 S N 1.736 117.471 115.700 0.058 0.000 2.428 186 S HA -0.038 4.436 4.470 0.006 0.000 0.230 186 S C 1.849 176.477 174.600 0.046 0.000 1.014 186 S CA 1.358 59.581 58.200 0.037 0.000 0.957 186 S CB -0.441 62.774 63.200 0.026 0.000 0.784 186 S HN 0.718 nan 8.310 nan 0.000 0.499 187 T N -0.646 113.955 114.554 0.078 0.000 3.009 187 T HA 0.063 4.416 4.350 0.006 0.000 0.258 187 T C -0.009 174.795 174.700 0.173 0.000 1.063 187 T CA 0.404 62.564 62.100 0.101 0.000 1.139 187 T CB 0.071 68.996 68.868 0.094 0.000 0.890 187 T HN 0.509 nan 8.240 nan 0.000 0.471 188 W N 2.642 123.937 121.300 -0.008 0.000 2.915 188 W HA 0.445 5.107 4.660 0.005 0.000 0.337 188 W C -2.449 174.071 176.519 0.002 0.000 1.102 188 W CA -2.238 55.106 57.345 -0.002 0.000 1.224 188 W CB 1.770 31.225 29.460 -0.008 0.000 1.416 188 W HN -0.258 nan 8.180 nan 0.000 0.503 189 P HA -0.016 nan 4.420 nan 0.000 0.256 189 P C 1.044 178.024 177.300 -0.533 0.000 1.384 189 P CA 0.726 62.990 63.100 -1.392 0.000 0.879 189 P CB 0.196 30.902 31.700 -1.657 0.000 1.403 190 S N -0.975 114.568 115.700 -0.261 0.000 2.359 190 S HA -0.184 4.289 4.470 0.006 0.000 0.224 190 S C 1.354 175.905 174.600 -0.081 0.000 1.035 190 S CA 0.796 58.916 58.200 -0.132 0.000 1.018 190 S CB -0.717 62.444 63.200 -0.064 0.000 0.876 190 S HN 0.226 nan 8.310 nan 0.000 0.448 191 Q N 0.275 120.059 119.800 -0.026 0.000 2.270 191 Q HA 0.599 4.943 4.340 0.006 0.000 0.167 191 Q C -0.516 175.530 176.000 0.077 0.000 1.023 191 Q CA -0.519 55.307 55.803 0.038 0.000 1.070 191 Q CB 0.887 29.675 28.738 0.083 0.000 1.504 191 Q HN 0.366 nan 8.270 nan 0.000 0.536 192 S N -0.377 115.404 115.700 0.135 0.000 2.566 192 S HA 0.691 5.165 4.470 0.006 0.000 0.298 192 S C -1.315 173.436 174.600 0.252 0.000 1.083 192 S CA -0.615 57.697 58.200 0.186 0.000 0.978 192 S CB 0.589 63.862 63.200 0.121 0.000 1.073 192 S HN 0.390 nan 8.310 nan 0.000 0.491 193 I N 3.130 123.886 120.570 0.311 0.000 2.599 193 I HA 0.262 4.435 4.170 0.006 0.000 0.285 193 I C -0.559 175.732 176.117 0.291 0.000 1.168 193 I CA -0.444 61.026 61.300 0.283 0.000 1.060 193 I CB 2.055 40.175 38.000 0.200 0.000 1.249 193 I HN 0.644 nan 8.210 nan 0.000 0.442 194 T N 3.329 118.034 114.554 0.252 0.000 2.893 194 T HA 0.444 4.798 4.350 0.006 0.000 0.291 194 T C -0.745 173.989 174.700 0.056 0.000 1.028 194 T CA -0.524 61.674 62.100 0.163 0.000 0.995 194 T CB 1.954 70.876 68.868 0.090 0.000 1.051 194 T HN 0.639 nan 8.240 nan 0.000 0.470 195 c N 4.514 123.034 118.600 -0.133 0.000 2.369 195 c HA 0.634 5.207 4.570 0.006 0.000 0.358 195 c C -0.377 173.518 174.090 -0.325 0.000 1.274 195 c CA -0.637 55.387 56.329 -0.508 0.000 1.935 195 c CB -0.884 41.293 42.510 -0.556 0.000 2.431 195 c HN 0.887 nan 8.230 nan 0.000 0.545 196 N N 5.161 123.642 118.700 -0.365 0.000 2.518 196 N HA 0.378 5.122 4.740 0.006 0.000 0.254 196 N C -1.145 174.221 175.510 -0.239 0.000 0.979 196 N CA -0.233 52.681 53.050 -0.226 0.000 0.930 196 N CB 1.834 40.225 38.487 -0.161 0.000 1.152 196 N HN 0.451 nan 8.380 nan 0.000 0.505 197 V N 1.221 121.017 119.914 -0.198 0.000 2.384 197 V HA 0.686 4.810 4.120 0.006 0.000 0.287 197 V C -0.133 175.877 176.094 -0.140 0.000 1.020 197 V CA -0.806 61.380 62.300 -0.190 0.000 0.850 197 V CB 1.337 33.037 31.823 -0.204 0.000 0.987 197 V HN 0.733 nan 8.190 nan 0.000 0.436 198 A N 3.271 126.014 122.820 -0.128 0.000 2.318 198 A HA 0.686 5.009 4.320 0.006 0.000 0.317 198 A C -0.850 176.698 177.584 -0.060 0.000 1.159 198 A CA -0.470 51.517 52.037 -0.085 0.000 0.799 198 A CB 0.552 19.503 19.000 -0.082 0.000 1.194 198 A HN 0.955 nan 8.150 nan 0.000 0.479 199 H N 5.133 124.109 119.070 -0.157 0.000 2.572 199 H HA 0.372 4.932 4.556 0.006 0.000 0.248 199 H C -1.846 173.419 175.328 -0.104 0.000 1.397 199 H CA -2.197 53.751 56.048 -0.167 0.000 1.319 199 H CB 0.921 30.587 29.762 -0.160 0.000 1.452 199 H HN 0.388 nan 8.280 nan 0.000 0.535 200 P HA -0.253 nan 4.420 nan 0.000 0.219 200 P C 1.072 178.201 177.300 -0.284 0.000 1.145 200 P CA 1.599 64.571 63.100 -0.213 0.000 0.813 200 P CB 0.250 31.854 31.700 -0.161 0.000 0.771 201 A N 0.401 122.900 122.820 -0.536 0.000 2.016 201 A HA -0.046 4.278 4.320 0.006 0.000 0.217 201 A C 2.103 179.534 177.584 -0.254 0.000 1.162 201 A CA 1.687 53.474 52.037 -0.417 0.000 0.662 201 A CB -0.849 17.849 19.000 -0.503 0.000 0.812 201 A HN 0.392 nan 8.150 nan 0.000 0.450 202 S N -2.321 113.231 115.700 -0.246 0.000 2.593 202 S HA 0.310 4.783 4.470 0.006 0.000 0.236 202 S C 0.473 175.065 174.600 -0.013 0.000 0.991 202 S CA 0.600 58.795 58.200 -0.009 0.000 0.963 202 S CB -0.197 63.115 63.200 0.186 0.000 0.865 202 S HN 0.502 nan 8.310 nan 0.000 0.488 203 S N 1.926 117.587 115.700 -0.066 0.000 3.559 203 S HA -0.132 4.341 4.470 0.006 0.000 0.369 203 S C 0.321 174.911 174.600 -0.016 0.000 0.987 203 S CA 1.022 59.195 58.200 -0.044 0.000 1.187 203 S CB -2.046 61.134 63.200 -0.033 0.000 0.914 203 S HN 1.137 nan 8.310 nan 0.000 0.480 204 T N -1.010 113.545 114.554 0.001 0.000 2.863 204 T HA 0.675 5.029 4.350 0.006 0.000 0.285 204 T C -0.829 173.866 174.700 -0.009 0.000 1.009 204 T CA -0.936 61.169 62.100 0.008 0.000 0.989 204 T CB 2.156 71.045 68.868 0.036 0.000 1.004 204 T HN 0.302 nan 8.240 nan 0.000 0.455 205 K N 3.098 123.482 120.400 -0.027 0.000 2.664 205 K HA 0.481 4.805 4.320 0.006 0.000 0.234 205 K C -1.591 174.979 176.600 -0.051 0.000 0.980 205 K CA -0.745 55.514 56.287 -0.047 0.000 0.996 205 K CB 1.913 34.386 32.500 -0.045 0.000 1.190 205 K HN 0.568 nan 8.250 nan 0.000 0.479 206 V N 3.022 122.895 119.914 -0.069 0.000 2.567 206 V HA 0.400 4.523 4.120 0.006 0.000 0.289 206 V C -1.228 174.817 176.094 -0.082 0.000 1.049 206 V CA -0.137 62.121 62.300 -0.070 0.000 0.969 206 V CB 1.550 33.322 31.823 -0.084 0.000 0.995 206 V HN 0.778 nan 8.190 nan 0.000 0.471 207 D N 4.672 125.036 120.400 -0.060 0.000 2.481 207 D HA 0.529 5.173 4.640 0.006 0.000 0.246 207 D C -0.917 175.363 176.300 -0.034 0.000 1.109 207 D CA -0.337 53.629 54.000 -0.057 0.000 0.845 207 D CB 1.725 42.504 40.800 -0.034 0.000 1.160 207 D HN 0.395 nan 8.370 nan 0.000 0.534 208 K N 1.453 121.829 120.400 -0.041 0.000 2.413 208 K HA 0.321 4.645 4.320 0.006 0.000 0.257 208 K C -0.597 176.027 176.600 0.040 0.000 0.946 208 K CA -0.826 55.462 56.287 0.003 0.000 0.823 208 K CB 1.419 33.916 32.500 -0.006 0.000 1.109 208 K HN 0.272 nan 8.250 nan 0.000 0.427 209 K N 3.212 123.662 120.400 0.083 0.000 2.130 209 K HA 0.399 4.722 4.320 0.006 0.000 0.268 209 K C -0.633 176.080 176.600 0.188 0.000 0.983 209 K CA -0.642 55.729 56.287 0.140 0.000 0.893 209 K CB 0.839 33.422 32.500 0.139 0.000 1.066 209 K HN 0.264 nan 8.250 nan 0.000 0.450 210 I N 3.816 124.536 120.570 0.252 0.000 2.421 210 I HA 0.080 4.254 4.170 0.006 0.000 0.291 210 I C 0.178 176.587 176.117 0.487 0.000 1.089 210 I CA 0.321 61.791 61.300 0.284 0.000 1.354 210 I CB 0.406 38.484 38.000 0.131 0.000 1.413 210 I HN 0.578 nan 8.210 nan 0.000 0.513 211 E N 7.631 128.053 120.200 0.370 0.000 2.222 211 E HA 0.474 4.828 4.350 0.006 0.000 0.272 211 E C -2.249 174.573 176.600 0.369 0.000 0.982 211 E CA -1.842 54.753 56.400 0.324 0.000 0.842 211 E CB 0.866 30.669 29.700 0.171 0.000 1.144 211 E HN 0.228 nan 8.360 nan 0.000 0.397 212 P HA 0.135 nan 4.420 nan 0.000 0.272 212 P C -0.041 177.351 177.300 0.153 0.000 1.230 212 P CA -0.008 63.221 63.100 0.215 0.000 0.788 212 P CB 0.737 32.420 31.700 -0.027 0.000 0.949 213 R N 0.000 120.586 120.500 0.144 0.000 2.786 213 R HA 0.000 4.344 4.340 0.006 0.000 0.208 213 R CA 0.000 56.157 56.100 0.095 0.000 0.921 213 R CB 0.000 30.351 30.300 0.086 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535