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 3l89_1_M DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN GTYEFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKV 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.086 174.090 -0.006 0.000 1.270 1 c CA 0.000 56.119 56.329 -0.349 0.000 1.963 1 c CB 0.000 41.978 42.510 -0.887 0.000 2.134 2 E N 0.098 120.419 120.200 0.202 0.000 2.442 2 E HA 0.752 5.102 4.350 0.000 0.000 0.261 2 E C -0.411 176.522 176.600 0.555 0.000 0.935 2 E CA 0.081 56.691 56.400 0.349 0.000 0.856 2 E CB 0.122 29.973 29.700 0.251 0.000 1.571 2 E HN 1.244 nan 8.360 nan 0.000 0.431 3 E N 1.739 122.177 120.200 0.397 0.000 3.131 3 E HA 0.078 4.429 4.350 0.000 0.000 0.258 3 E C -2.162 174.596 176.600 0.263 0.000 0.901 3 E CA 0.060 56.658 56.400 0.331 0.000 0.964 3 E CB 0.007 29.821 29.700 0.190 0.000 0.903 3 E HN 0.259 nan 8.360 nan 0.000 0.537 4 P HA 0.084 nan 4.420 nan 0.000 0.270 4 P C -2.427 174.774 177.300 -0.166 0.000 1.223 4 P CA -1.075 61.728 63.100 -0.495 0.000 0.785 4 P CB 0.044 31.233 31.700 -0.853 0.000 0.923 5 P HA 0.039 nan 4.420 nan 0.000 0.267 5 P C -0.223 177.008 177.300 -0.114 0.000 1.201 5 P CA 0.269 63.275 63.100 -0.157 0.000 0.775 5 P CB -0.013 31.547 31.700 -0.234 0.000 0.854 6 T N -0.622 113.762 114.554 -0.284 0.000 2.929 6 T HA 0.750 5.101 4.350 0.000 0.000 0.284 6 T C -0.505 173.884 174.700 -0.518 0.000 1.014 6 T CA -0.503 61.496 62.100 -0.168 0.000 1.051 6 T CB 0.616 69.436 68.868 -0.080 0.000 1.028 6 T HN 0.145 nan 8.240 nan 0.000 0.485 7 F N -0.777 119.072 119.950 -0.169 0.000 2.675 7 F HA 0.500 5.028 4.527 0.000 0.000 0.324 7 F C 1.538 177.232 175.800 -0.176 0.000 1.106 7 F CA -1.204 56.669 58.000 -0.211 0.000 0.970 7 F CB 2.070 40.870 39.000 -0.335 0.000 1.385 7 F HN 0.773 nan 8.300 nan 0.000 0.489 8 E N 0.744 120.951 120.200 0.012 0.000 2.060 8 E HA 0.014 4.365 4.350 0.000 0.000 0.189 8 E C 1.760 178.201 176.600 -0.264 0.000 0.974 8 E CA 1.327 57.680 56.400 -0.078 0.000 0.808 8 E CB 0.039 29.706 29.700 -0.055 0.000 0.768 8 E HN 0.694 nan 8.360 nan 0.000 0.453 9 A N 1.566 124.129 122.820 -0.429 0.000 1.903 9 A HA 0.129 4.449 4.320 0.000 0.000 0.213 9 A C 1.445 178.730 177.584 -0.497 0.000 1.185 9 A CA 0.929 52.422 52.037 -0.906 0.000 0.628 9 A CB -0.324 18.209 19.000 -0.778 0.000 0.830 9 A HN 0.480 nan 8.150 nan 0.000 0.446 10 M N -0.145 119.273 119.600 -0.304 0.000 2.578 10 M HA 0.675 5.155 4.480 0.000 0.000 0.321 10 M C -0.872 175.400 176.300 -0.048 0.000 1.182 10 M CA -0.741 54.445 55.300 -0.190 0.000 0.965 10 M CB 1.746 34.165 32.600 -0.301 0.000 1.694 10 M HN 0.354 nan 8.290 nan 0.000 0.461 11 E N 1.433 121.681 120.200 0.079 0.000 2.370 11 E HA 0.661 5.011 4.350 0.000 0.000 0.259 11 E C -1.427 175.357 176.600 0.306 0.000 0.947 11 E CA -1.141 55.372 56.400 0.188 0.000 0.809 11 E CB 1.623 31.380 29.700 0.096 0.000 1.300 11 E HN 0.631 nan 8.360 nan 0.000 0.419 12 L N 0.910 122.233 121.223 0.167 0.000 2.436 12 L HA 0.351 4.691 4.340 0.000 0.000 0.265 12 L C -0.682 176.128 176.870 -0.100 0.000 1.168 12 L CA -0.117 54.659 54.840 -0.106 0.000 0.815 12 L CB 0.635 42.620 42.059 -0.123 0.000 1.109 12 L HN 0.517 nan 8.230 nan 0.000 0.462 13 I N 4.818 125.277 120.570 -0.185 0.000 2.307 13 I HA 0.620 4.790 4.170 0.000 0.000 0.289 13 I C 0.669 176.735 176.117 -0.085 0.000 1.021 13 I CA -0.179 61.056 61.300 -0.108 0.000 1.224 13 I CB 0.359 38.291 38.000 -0.113 0.000 1.376 13 I HN 0.837 nan 8.210 nan 0.000 0.470 14 G N 3.297 112.073 108.800 -0.041 0.000 2.661 14 G HA2 0.024 3.984 3.960 0.000 0.000 0.685 14 G HA3 0.024 3.984 3.960 0.000 0.000 0.685 14 G C -0.309 174.594 174.900 0.005 0.000 1.298 14 G CA -0.481 44.609 45.100 -0.016 0.000 0.855 14 G HN 0.826 nan 8.290 nan 0.000 0.560 15 K N 0.453 120.863 120.400 0.017 0.000 2.453 15 K HA 0.545 4.865 4.320 0.000 0.000 0.280 15 K C -1.543 175.090 176.600 0.055 0.000 1.045 15 K CA 0.201 56.503 56.287 0.026 0.000 1.059 15 K CB -0.574 31.935 32.500 0.014 0.000 0.901 15 K HN 0.714 nan 8.250 nan 0.000 0.475 16 P HA 0.255 nan 4.420 nan 0.000 0.275 16 P C -0.035 177.301 177.300 0.061 0.000 1.276 16 P CA -0.175 63.002 63.100 0.129 0.000 0.782 16 P CB 0.547 32.309 31.700 0.104 0.000 0.851 17 K N 5.008 125.371 120.400 -0.061 0.000 2.295 17 K HA 0.230 4.550 4.320 0.000 0.000 0.270 17 K C -1.903 174.572 176.600 -0.208 0.000 1.011 17 K CA -1.056 55.038 56.287 -0.321 0.000 0.953 17 K CB -1.147 30.878 32.500 -0.792 0.000 0.956 17 K HN 0.289 nan 8.250 nan 0.000 0.477 18 P HA 0.007 nan 4.420 nan 0.000 0.222 18 P C -0.620 176.751 177.300 0.118 0.000 1.153 18 P CA 0.795 63.920 63.100 0.042 0.000 0.798 18 P CB 0.034 31.762 31.700 0.046 0.000 0.796 19 Y N -0.772 119.446 120.300 -0.138 0.000 2.361 19 Y HA 0.447 4.997 4.550 0.000 0.000 0.328 19 Y C -1.378 174.415 175.900 -0.180 0.000 1.044 19 Y CA -1.451 56.612 58.100 -0.062 0.000 1.085 19 Y CB 0.749 39.200 38.460 -0.016 0.000 1.194 19 Y HN -0.270 nan 8.280 nan 0.000 0.438 20 Y N 3.439 123.429 120.300 -0.517 0.000 2.387 20 Y HA 0.435 4.985 4.550 0.000 0.000 0.330 20 Y C 0.370 175.759 175.900 -0.850 0.000 1.133 20 Y CA -0.604 57.236 58.100 -0.432 0.000 1.152 20 Y CB 1.447 39.865 38.460 -0.070 0.000 1.215 20 Y HN 0.639 nan 8.280 nan 0.000 0.466 21 E N 1.345 121.368 120.200 -0.294 0.000 2.322 21 E HA 0.382 4.732 4.350 0.000 0.000 0.257 21 E C -0.813 175.618 176.600 -0.281 0.000 1.155 21 E CA -0.487 55.763 56.400 -0.250 0.000 0.936 21 E CB 0.626 30.323 29.700 -0.005 0.000 1.130 21 E HN 0.489 nan 8.360 nan 0.000 0.465 22 I N 1.854 122.284 120.570 -0.233 0.000 2.556 22 I HA 0.225 4.395 4.170 0.000 0.000 0.284 22 I C 1.347 177.402 176.117 -0.104 0.000 1.114 22 I CA 1.121 62.291 61.300 -0.218 0.000 1.418 22 I CB 0.300 38.218 38.000 -0.136 0.000 1.394 22 I HN 0.839 nan 8.210 nan 0.000 0.552 23 G N 3.195 111.941 108.800 -0.091 0.000 2.345 23 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 23 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 23 G C 0.367 175.268 174.900 0.001 0.000 1.058 23 G CA 0.074 45.156 45.100 -0.030 0.000 0.632 23 G HN 0.834 nan 8.290 nan 0.000 0.508 24 E N 1.049 121.254 120.200 0.010 0.000 2.418 24 E HA 0.586 4.936 4.350 0.000 0.000 0.261 24 E C 0.401 177.061 176.600 0.101 0.000 1.070 24 E CA 0.773 57.211 56.400 0.063 0.000 0.931 24 E CB 0.302 30.071 29.700 0.116 0.000 0.954 24 E HN 0.995 nan 8.360 nan 0.000 0.439 25 R N 0.460 121.004 120.500 0.074 0.000 2.589 25 R HA 0.604 4.944 4.340 0.000 0.000 0.293 25 R C -1.472 174.816 176.300 -0.021 0.000 0.963 25 R CA -0.524 55.608 56.100 0.053 0.000 0.905 25 R CB 1.689 31.980 30.300 -0.014 0.000 1.144 25 R HN 0.427 nan 8.270 nan 0.000 0.459 26 V N 4.097 123.944 119.914 -0.112 0.000 2.540 26 V HA 0.329 4.449 4.120 0.000 0.000 0.302 26 V C -0.733 175.158 176.094 -0.337 0.000 1.035 26 V CA -0.645 61.453 62.300 -0.337 0.000 0.873 26 V CB 1.988 33.374 31.823 -0.728 0.000 0.992 26 V HN 0.862 nan 8.190 nan 0.000 0.428 27 D N 2.971 123.157 120.400 -0.357 0.000 2.252 27 D HA 0.494 5.134 4.640 0.000 0.000 0.245 27 D C -1.326 174.698 176.300 -0.459 0.000 1.009 27 D CA -0.080 53.755 54.000 -0.274 0.000 0.870 27 D CB 2.491 43.199 40.800 -0.152 0.000 1.251 27 D HN 0.389 nan 8.370 nan 0.000 0.460 28 Y N 0.245 120.450 120.300 -0.157 0.000 2.549 28 Y HA 0.311 4.861 4.550 -0.000 0.000 0.339 28 Y C 0.469 176.269 175.900 -0.167 0.000 1.053 28 Y CA -0.904 57.090 58.100 -0.176 0.000 1.105 28 Y CB 2.022 40.328 38.460 -0.256 0.000 1.258 28 Y HN 0.174 nan 8.280 nan 0.000 0.478 29 K N 0.083 120.508 120.400 0.041 0.000 2.435 29 K HA 0.729 5.050 4.320 0.000 0.000 0.251 29 K C -1.460 175.145 176.600 0.007 0.000 0.954 29 K CA -0.720 55.559 56.287 -0.014 0.000 0.820 29 K CB 1.439 33.929 32.500 -0.016 0.000 1.292 29 K HN 0.605 nan 8.250 nan 0.000 0.436 30 c N 2.254 120.866 118.600 0.019 0.000 2.676 30 c HA 0.152 4.722 4.570 0.000 0.000 0.416 30 c C 0.507 174.647 174.090 0.083 0.000 1.299 30 c CA -0.362 55.996 56.329 0.049 0.000 2.048 30 c CB -0.482 42.112 42.510 0.141 0.000 2.713 30 c HN 0.747 nan 8.230 nan 0.000 0.624 31 K N 1.317 121.768 120.400 0.084 0.000 2.180 31 K HA 0.138 4.459 4.320 0.000 0.000 0.251 31 K C 0.301 177.024 176.600 0.206 0.000 1.014 31 K CA -0.319 56.045 56.287 0.129 0.000 0.913 31 K CB 0.419 32.986 32.500 0.112 0.000 1.008 31 K HN 0.580 nan 8.250 nan 0.000 0.490 32 K N 0.618 121.100 120.400 0.137 0.000 2.466 32 K HA -0.125 4.195 4.320 0.000 0.000 0.278 32 K C 0.575 177.223 176.600 0.080 0.000 1.048 32 K CA 1.201 57.538 56.287 0.083 0.000 1.088 32 K CB -0.219 32.303 32.500 0.036 0.000 0.884 32 K HN 0.817 nan 8.250 nan 0.000 0.478 33 G N 3.127 111.912 108.800 -0.025 0.000 2.259 33 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 33 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 33 G C -0.724 174.039 174.900 -0.228 0.000 1.001 33 G CA -0.151 44.775 45.100 -0.290 0.000 0.627 33 G HN 0.576 nan 8.290 nan 0.000 0.501 34 Y N 0.356 120.724 120.300 0.112 0.000 2.528 34 Y HA 0.726 5.276 4.550 0.000 0.000 0.335 34 Y C 0.291 176.373 175.900 0.304 0.000 1.093 34 Y CA -1.077 57.162 58.100 0.232 0.000 1.134 34 Y CB 1.398 39.951 38.460 0.154 0.000 1.253 34 Y HN 0.399 nan 8.280 nan 0.000 0.478 35 F N 0.065 120.184 119.950 0.281 0.000 2.588 35 F HA 0.631 5.158 4.527 -0.000 0.000 0.314 35 F C -1.709 174.266 175.800 0.292 0.000 1.069 35 F CA -1.673 56.465 58.000 0.230 0.000 0.931 35 F CB 1.177 40.269 39.000 0.153 0.000 1.260 35 F HN 0.441 nan 8.300 nan 0.000 0.465 36 Y N 3.977 124.279 120.300 0.002 0.000 2.310 36 Y HA 0.716 5.266 4.550 0.000 0.000 0.326 36 Y C -1.090 174.759 175.900 -0.086 0.000 1.151 36 Y CA -1.150 56.902 58.100 -0.079 0.000 1.195 36 Y CB 0.985 39.445 38.460 0.001 0.000 1.210 36 Y HN 0.628 nan 8.280 nan 0.000 0.483 37 I N 8.378 128.463 120.570 -0.809 0.000 2.499 37 I HA 0.333 4.503 4.170 0.000 0.000 0.288 37 I C -2.376 173.224 176.117 -0.861 0.000 1.048 37 I CA -2.305 58.615 61.300 -0.633 0.000 1.062 37 I CB 2.040 39.896 38.000 -0.240 0.000 1.238 37 I HN 0.530 nan 8.210 nan 0.000 0.426 38 P HA 0.109 nan 4.420 nan 0.000 0.271 38 P C -2.277 174.931 177.300 -0.153 0.000 1.238 38 P CA -0.570 62.347 63.100 -0.303 0.000 0.794 38 P CB -0.009 31.644 31.700 -0.078 0.000 0.959 39 P HA 0.271 nan 4.420 nan 0.000 0.289 39 P C -0.361 176.977 177.300 0.063 0.000 1.599 39 P CA -0.131 62.987 63.100 0.030 0.000 1.239 39 P CB 0.219 31.940 31.700 0.036 0.000 1.581 40 L N 0.427 121.660 121.223 0.017 0.000 2.499 40 L HA 0.218 4.558 4.340 0.000 0.000 0.281 40 L C 1.174 178.090 176.870 0.076 0.000 1.234 40 L CA -0.302 54.547 54.840 0.014 0.000 0.839 40 L CB -0.010 42.021 42.059 -0.046 0.000 1.104 40 L HN 0.043 nan 8.230 nan 0.000 0.500 41 A N 1.024 123.832 122.820 -0.021 0.000 2.351 41 A HA 0.422 4.742 4.320 0.000 0.000 0.257 41 A C 0.675 178.205 177.584 -0.091 0.000 1.087 41 A CA 0.273 52.264 52.037 -0.076 0.000 0.798 41 A CB 0.371 19.184 19.000 -0.312 0.000 1.033 41 A HN 0.836 nan 8.150 nan 0.000 0.488 42 T N -1.371 113.151 114.554 -0.054 0.000 3.288 42 T HA 0.324 4.674 4.350 0.000 0.000 0.293 42 T C 0.239 174.975 174.700 0.060 0.000 1.008 42 T CA 0.258 62.317 62.100 -0.069 0.000 0.929 42 T CB -0.664 68.118 68.868 -0.143 0.000 1.152 42 T HN 0.965 nan 8.240 nan 0.000 0.517 43 H N -1.240 117.826 119.070 -0.006 0.000 3.048 43 H HA 0.820 5.376 4.556 0.000 0.000 0.296 43 H C -1.464 173.876 175.328 0.020 0.000 1.508 43 H CA -0.731 55.315 56.048 -0.003 0.000 1.250 43 H CB 1.652 31.383 29.762 -0.052 0.000 1.896 43 H HN 0.156 nan 8.280 nan 0.000 0.604 44 T N -0.174 114.464 114.554 0.139 0.000 2.831 44 T HA 0.493 4.843 4.350 0.000 0.000 0.333 44 T C -1.742 173.116 174.700 0.263 0.000 1.684 44 T CA -0.589 61.589 62.100 0.128 0.000 1.049 44 T CB 1.198 70.112 68.868 0.077 0.000 1.518 44 T HN 0.574 nan 8.240 nan 0.000 0.491 45 I N 1.112 121.885 120.570 0.338 0.000 2.934 45 I HA 0.540 4.710 4.170 0.000 0.000 0.306 45 I C 0.053 176.326 176.117 0.260 0.000 1.110 45 I CA -1.108 60.382 61.300 0.317 0.000 1.019 45 I CB 1.990 40.088 38.000 0.163 0.000 1.227 45 I HN 0.691 nan 8.210 nan 0.000 0.434 46 c N 4.594 123.156 118.600 -0.063 0.000 2.416 46 c HA 0.253 4.823 4.570 0.000 0.000 0.355 46 c C 0.301 174.239 174.090 -0.253 0.000 1.211 46 c CA -0.612 55.431 56.329 -0.477 0.000 1.699 46 c CB -1.715 40.339 42.510 -0.761 0.000 2.310 46 c HN 0.822 nan 8.230 nan 0.000 0.539 47 D N 4.128 124.416 120.400 -0.187 0.000 2.384 47 D HA 0.186 4.826 4.640 0.000 0.000 0.244 47 D C 1.387 177.628 176.300 -0.099 0.000 1.251 47 D CA 0.136 54.080 54.000 -0.094 0.000 0.961 47 D CB 0.367 41.141 40.800 -0.043 0.000 1.116 47 D HN 0.557 nan 8.370 nan 0.000 0.484 48 R N 0.213 120.688 120.500 -0.042 0.000 2.211 48 R HA -0.195 4.145 4.340 0.000 0.000 0.240 48 R C 1.425 177.734 176.300 0.015 0.000 1.144 48 R CA 1.836 57.927 56.100 -0.014 0.000 0.992 48 R CB -1.604 28.697 30.300 0.002 0.000 0.869 48 R HN 0.669 nan 8.270 nan 0.000 0.462 49 N N -0.814 117.889 118.700 0.005 0.000 2.295 49 N HA 0.040 4.780 4.740 0.000 0.000 0.273 49 N C -0.264 175.305 175.510 0.099 0.000 1.318 49 N CA 0.390 53.471 53.050 0.052 0.000 0.935 49 N CB 0.193 38.693 38.487 0.021 0.000 1.061 49 N HN 0.464 nan 8.380 nan 0.000 0.462 50 H N -1.472 117.535 119.070 -0.105 0.000 2.790 50 H HA 0.415 4.971 4.556 0.000 0.000 0.232 50 H C -1.002 174.197 175.328 -0.215 0.000 1.313 50 H CA -0.329 55.621 56.048 -0.164 0.000 1.011 50 H CB 0.017 29.728 29.762 -0.085 0.000 2.105 50 H HN 0.260 nan 8.280 nan 0.000 0.580 51 T N -1.589 112.856 114.554 -0.181 0.000 2.926 51 T HA 0.288 4.638 4.350 0.000 0.000 0.289 51 T C -0.240 174.292 174.700 -0.279 0.000 1.054 51 T CA -0.795 61.199 62.100 -0.177 0.000 1.015 51 T CB 1.486 70.343 68.868 -0.018 0.000 1.167 51 T HN 0.168 nan 8.240 nan 0.000 0.526 52 W N 0.666 121.957 121.300 -0.015 0.000 2.303 52 W HA 0.582 5.242 4.660 0.000 0.000 0.334 52 W C 0.331 176.847 176.519 -0.005 0.000 1.197 52 W CA -1.000 56.332 57.345 -0.021 0.000 1.262 52 W CB 0.401 29.857 29.460 -0.006 0.000 1.153 52 W HN 0.388 nan 8.180 nan 0.000 0.596 53 L N 3.131 124.521 121.223 0.278 0.000 2.473 53 L HA 0.112 4.452 4.340 0.000 0.000 0.265 53 L C -1.616 175.334 176.870 0.134 0.000 1.243 53 L CA -1.591 53.340 54.840 0.152 0.000 0.822 53 L CB -0.413 41.717 42.059 0.119 0.000 1.101 53 L HN 0.085 nan 8.230 nan 0.000 0.507 54 P HA 0.165 nan 4.420 nan 0.000 0.269 54 P C -1.079 176.239 177.300 0.028 0.000 1.215 54 P CA 0.066 63.198 63.100 0.053 0.000 0.780 54 P CB 0.878 32.592 31.700 0.024 0.000 0.898 55 V N 0.646 120.580 119.914 0.033 0.000 2.963 55 V HA 0.474 4.594 4.120 0.000 0.000 0.272 55 V C -1.289 174.799 176.094 -0.010 0.000 1.559 55 V CA -0.138 62.136 62.300 -0.045 0.000 0.959 55 V CB 1.729 33.510 31.823 -0.070 0.000 1.202 55 V HN 0.812 nan 8.190 nan 0.000 0.447 56 S N 2.929 118.523 115.700 -0.176 0.000 2.632 56 S HA 0.706 5.176 4.470 0.000 0.000 0.289 56 S C -0.411 173.914 174.600 -0.458 0.000 1.115 56 S CA -0.014 58.096 58.200 -0.151 0.000 0.889 56 S CB 1.934 65.091 63.200 -0.071 0.000 1.116 56 S HN 1.132 nan 8.310 nan 0.000 0.486 57 D N -0.658 119.510 120.400 -0.387 0.000 2.460 57 D HA 0.178 4.818 4.640 0.000 0.000 0.229 57 D C 0.013 176.112 176.300 -0.334 0.000 1.170 57 D CA -0.270 53.459 54.000 -0.452 0.000 0.827 57 D CB -0.209 40.371 40.800 -0.368 0.000 0.973 57 D HN 0.410 nan 8.370 nan 0.000 0.496 58 D N 0.824 121.048 120.400 -0.293 0.000 2.269 58 D HA -0.032 4.608 4.640 0.000 0.000 0.208 58 D C 2.054 178.048 176.300 -0.510 0.000 0.963 58 D CA 1.064 54.861 54.000 -0.338 0.000 0.864 58 D CB -0.158 40.516 40.800 -0.211 0.000 0.936 58 D HN 0.416 nan 8.370 nan 0.000 0.505 59 A N -0.244 122.367 122.820 -0.348 0.000 2.125 59 A HA -0.075 4.245 4.320 0.000 0.000 0.219 59 A C 1.059 178.435 177.584 -0.347 0.000 1.156 59 A CA 0.449 52.327 52.037 -0.264 0.000 0.671 59 A CB -0.215 18.810 19.000 0.042 0.000 0.794 59 A HN 0.276 nan 8.150 nan 0.000 0.459 60 c N -0.488 117.866 118.600 -0.410 0.000 2.303 60 c HA 0.682 5.252 4.570 0.000 0.000 0.326 60 c C -0.483 173.386 174.090 -0.368 0.000 1.285 60 c CA -0.925 55.238 56.329 -0.277 0.000 1.675 60 c CB -0.914 41.499 42.510 -0.161 0.000 2.289 60 c HN 0.494 nan 8.230 nan 0.000 0.512 61 Y N 0.678 120.939 120.300 -0.066 0.000 2.567 61 Y HA 0.555 5.106 4.550 0.000 0.000 0.333 61 Y C 0.846 176.950 175.900 0.339 0.000 1.106 61 Y CA -0.939 57.200 58.100 0.064 0.000 1.157 61 Y CB 0.807 39.169 38.460 -0.163 0.000 1.277 61 Y HN 0.487 nan 8.280 nan 0.000 0.490 62 R N 1.358 122.143 120.500 0.475 0.000 2.438 62 R HA 0.104 4.444 4.340 0.000 0.000 0.287 62 R C -0.287 176.276 176.300 0.438 0.000 1.077 62 R CA -0.608 55.663 56.100 0.286 0.000 1.034 62 R CB 0.456 30.861 30.300 0.175 0.000 0.993 62 R HN 0.564 nan 8.270 nan 0.000 0.459 63 E N 1.451 121.856 120.200 0.342 0.000 2.467 63 E HA -0.042 4.308 4.350 0.000 0.000 0.264 63 E C -0.059 176.661 176.600 0.200 0.000 1.020 63 E CA 0.609 57.116 56.400 0.179 0.000 0.945 63 E CB 0.780 30.428 29.700 -0.087 0.000 0.942 63 E HN 0.609 nan 8.360 nan 0.000 0.449 64 T N -1.347 113.237 114.554 0.050 0.000 2.887 64 T HA 0.474 4.824 4.350 0.000 0.000 0.288 64 T C 0.183 174.869 174.700 -0.022 0.000 1.021 64 T CA -0.907 61.236 62.100 0.070 0.000 1.000 64 T CB 0.910 69.833 68.868 0.090 0.000 1.034 64 T HN 0.388 nan 8.240 nan 0.000 0.467 65 c N 3.037 121.619 118.600 -0.031 0.000 2.443 65 c HA 0.584 5.154 4.570 0.000 0.000 0.369 65 c C -1.889 172.294 174.090 0.155 0.000 1.241 65 c CA -0.883 55.349 56.329 -0.163 0.000 2.413 65 c CB 0.122 42.118 42.510 -0.856 0.000 2.451 65 c HN 0.742 nan 8.230 nan 0.000 0.595 66 P HA 0.028 nan 4.420 nan 0.000 0.269 66 P C -0.766 176.829 177.300 0.493 0.000 1.215 66 P CA -0.088 63.187 63.100 0.292 0.000 0.780 66 P CB 0.191 32.053 31.700 0.270 0.000 0.898 67 Y N 2.748 123.123 120.300 0.124 0.000 2.597 67 Y HA 0.204 4.754 4.550 0.000 0.000 0.336 67 Y C -0.178 175.868 175.900 0.242 0.000 1.216 67 Y CA 0.146 58.287 58.100 0.068 0.000 1.463 67 Y CB -0.013 38.394 38.460 -0.089 0.000 1.303 67 Y HN 0.169 nan 8.280 nan 0.000 0.576 68 I N 7.863 128.149 120.570 -0.472 0.000 2.411 68 I HA 0.363 4.533 4.170 0.000 0.000 0.284 68 I C -0.323 175.290 176.117 -0.841 0.000 1.012 68 I CA -0.833 60.152 61.300 -0.525 0.000 1.119 68 I CB 1.266 39.087 38.000 -0.299 0.000 1.261 68 I HN 0.574 nan 8.210 nan 0.000 0.448 69 R N 3.554 123.640 120.500 -0.690 0.000 2.643 69 R HA 0.147 4.487 4.340 0.000 0.000 0.270 69 R C -0.674 175.535 176.300 -0.153 0.000 1.061 69 R CA -0.711 55.177 56.100 -0.353 0.000 1.107 69 R CB 0.420 30.650 30.300 -0.116 0.000 0.999 69 R HN 0.428 nan 8.270 nan 0.000 0.460 70 D N 3.867 124.230 120.400 -0.061 0.000 2.533 70 D HA 0.023 4.663 4.640 0.000 0.000 0.236 70 D C -2.112 174.172 176.300 -0.028 0.000 1.137 70 D CA -0.860 53.123 54.000 -0.028 0.000 0.867 70 D CB 0.120 40.911 40.800 -0.014 0.000 1.170 70 D HN 0.174 nan 8.370 nan 0.000 0.474 71 P HA -0.028 nan 4.420 nan 0.000 0.267 71 P C -0.019 177.229 177.300 -0.086 0.000 1.200 71 P CA -0.633 62.435 63.100 -0.054 0.000 0.772 71 P CB 0.408 32.071 31.700 -0.062 0.000 0.855 72 L N 3.764 124.927 121.223 -0.099 0.000 2.540 72 L HA 0.007 4.347 4.340 0.000 0.000 0.276 72 L C 0.865 177.613 176.870 -0.204 0.000 1.212 72 L CA 0.730 55.498 54.840 -0.119 0.000 0.893 72 L CB -1.155 40.848 42.059 -0.093 0.000 1.138 72 L HN 0.470 nan 8.230 nan 0.000 0.491 73 N N 2.578 121.119 118.700 -0.266 0.000 2.741 73 N HA -0.179 4.561 4.740 0.000 0.000 0.251 73 N C 0.192 175.449 175.510 -0.423 0.000 1.112 73 N CA 1.079 53.821 53.050 -0.513 0.000 0.750 73 N CB -1.313 36.575 38.487 -0.999 0.000 1.119 73 N HN 0.922 nan 8.380 nan 0.000 0.561 74 G N -0.733 107.938 108.800 -0.214 0.000 3.195 74 G HA2 0.680 4.640 3.960 0.000 0.000 0.217 74 G HA3 0.680 4.640 3.960 0.000 0.000 0.217 74 G C -1.266 173.600 174.900 -0.056 0.000 1.166 74 G CA -0.151 44.879 45.100 -0.116 0.000 0.812 74 G HN 0.140 nan 8.290 nan 0.000 0.617 75 Q N -1.183 118.612 119.800 -0.009 0.000 2.507 75 Q HA 0.511 4.851 4.340 0.000 0.000 0.242 75 Q C -1.661 174.312 176.000 -0.045 0.000 0.911 75 Q CA -0.631 55.163 55.803 -0.016 0.000 1.019 75 Q CB 1.647 30.379 28.738 -0.011 0.000 1.523 75 Q HN 0.941 nan 8.270 nan 0.000 0.459 76 A N 3.024 125.776 122.820 -0.113 0.000 2.322 76 A HA 0.619 4.940 4.320 0.000 0.000 0.327 76 A C -0.511 176.897 177.584 -0.293 0.000 1.394 76 A CA -0.434 51.383 52.037 -0.367 0.000 0.921 76 A CB 0.373 19.156 19.000 -0.362 0.000 1.153 76 A HN 0.592 nan 8.150 nan 0.000 0.523 77 V N 0.840 120.580 119.914 -0.290 0.000 2.417 77 V HA 0.684 4.804 4.120 0.000 0.000 0.291 77 V C -3.004 172.977 176.094 -0.189 0.000 1.024 77 V CA -2.715 59.493 62.300 -0.153 0.000 0.861 77 V CB 1.347 33.133 31.823 -0.062 0.000 0.985 77 V HN 0.538 nan 8.190 nan 0.000 0.436 78 P HA 0.275 nan 4.420 nan 0.000 0.267 78 P C 0.548 177.805 177.300 -0.071 0.000 1.205 78 P CA 0.206 63.217 63.100 -0.150 0.000 0.765 78 P CB 1.310 32.923 31.700 -0.145 0.000 0.828 79 A N 3.655 126.457 122.820 -0.029 0.000 2.238 79 A HA -0.017 4.303 4.320 0.000 0.000 0.208 79 A C 1.262 178.843 177.584 -0.006 0.000 1.177 79 A CA 0.983 53.016 52.037 -0.006 0.000 0.804 79 A CB -0.542 18.490 19.000 0.053 0.000 0.823 79 A HN 0.504 nan 8.150 nan 0.000 0.482 80 N N -1.354 117.337 118.700 -0.016 0.000 2.067 80 N HA 0.122 4.862 4.740 0.000 0.000 0.227 80 N C 0.535 175.969 175.510 -0.127 0.000 1.348 80 N CA 0.709 53.715 53.050 -0.074 0.000 0.879 80 N CB 0.900 39.346 38.487 -0.069 0.000 1.109 80 N HN 0.480 nan 8.380 nan 0.000 0.501 81 G N 1.698 110.454 108.800 -0.073 0.000 2.415 81 G HA2 -0.247 3.713 3.960 0.000 0.000 0.283 81 G HA3 -0.247 3.713 3.960 0.000 0.000 0.283 81 G C 0.473 175.356 174.900 -0.029 0.000 1.014 81 G CA 1.161 46.239 45.100 -0.037 0.000 1.323 81 G HN 0.350 nan 8.290 nan 0.000 0.502 82 T N -2.077 112.491 114.554 0.022 0.000 3.764 82 T HA 0.128 4.478 4.350 0.000 0.000 0.300 82 T C 1.116 175.990 174.700 0.291 0.000 0.943 82 T CA 0.654 62.800 62.100 0.076 0.000 1.151 82 T CB 0.299 69.108 68.868 -0.100 0.000 1.116 82 T HN 1.234 nan 8.240 nan 0.000 0.483 83 Y N 2.108 122.510 120.300 0.170 0.000 4.753 83 Y HA -0.208 4.343 4.550 0.001 0.000 0.232 83 Y C 0.155 176.107 175.900 0.087 0.000 1.029 83 Y CA 0.589 58.785 58.100 0.159 0.000 1.996 83 Y CB -1.903 36.664 38.460 0.179 0.000 1.602 83 Y HN 0.436 nan 8.280 nan 0.000 0.621 84 E N 1.078 121.424 120.200 0.244 0.000 2.249 84 E HA 0.350 4.700 4.350 0.000 0.000 0.280 84 E C 0.190 176.852 176.600 0.104 0.000 1.016 84 E CA -0.848 55.675 56.400 0.205 0.000 0.830 84 E CB 0.562 30.393 29.700 0.219 0.000 1.081 84 E HN 0.215 nan 8.360 nan 0.000 0.395 85 F N 1.014 120.943 119.950 -0.035 0.000 2.602 85 F HA 0.298 4.825 4.527 0.000 0.000 0.385 85 F C 1.130 176.797 175.800 -0.221 0.000 1.063 85 F CA 0.557 58.471 58.000 -0.142 0.000 1.233 85 F CB 0.262 39.166 39.000 -0.160 0.000 1.067 85 F HN 0.623 nan 8.300 nan 0.000 0.564 86 G N 2.644 111.283 108.800 -0.269 0.000 2.541 86 G HA2 -0.207 3.753 3.960 0.000 0.000 0.201 86 G HA3 -0.207 3.753 3.960 0.000 0.000 0.201 86 G C -0.361 174.221 174.900 -0.529 0.000 1.026 86 G CA -0.263 44.517 45.100 -0.534 0.000 0.687 86 G HN 0.740 nan 8.290 nan 0.000 0.492 87 Y N 2.706 122.971 120.300 -0.058 0.000 2.403 87 Y HA 0.697 5.247 4.550 0.000 0.000 0.323 87 Y C 0.817 176.785 175.900 0.112 0.000 1.226 87 Y CA -0.336 57.768 58.100 0.006 0.000 1.235 87 Y CB 0.952 39.402 38.460 -0.017 0.000 1.248 87 Y HN 0.441 nan 8.280 nan 0.000 0.489 88 Q N 1.138 121.141 119.800 0.339 0.000 2.814 88 Q HA 0.689 5.029 4.340 0.000 0.000 0.283 88 Q C -1.569 174.586 176.000 0.259 0.000 1.071 88 Q CA -1.296 54.750 55.803 0.406 0.000 0.849 88 Q CB 2.606 31.641 28.738 0.495 0.000 1.437 88 Q HN 0.770 nan 8.270 nan 0.000 0.492 89 M N 1.190 120.886 119.600 0.159 0.000 2.326 89 M HA 0.358 4.838 4.480 0.000 0.000 0.306 89 M C -1.695 174.474 176.300 -0.218 0.000 1.054 89 M CA -0.303 54.894 55.300 -0.172 0.000 0.922 89 M CB 2.005 34.266 32.600 -0.566 0.000 1.632 89 M HN 0.730 nan 8.290 nan 0.000 0.436 90 H N 3.875 122.721 119.070 -0.374 0.000 2.472 90 H HA 0.527 5.084 4.556 0.000 0.000 0.338 90 H C -1.862 173.175 175.328 -0.486 0.000 1.133 90 H CA -0.376 55.517 56.048 -0.257 0.000 1.216 90 H CB 0.960 30.650 29.762 -0.120 0.000 1.497 90 H HN 0.728 nan 8.280 nan 0.000 0.500 91 F N 4.904 124.511 119.950 -0.572 0.000 2.493 91 F HA 0.327 4.854 4.527 -0.000 0.000 0.329 91 F C 0.220 175.814 175.800 -0.343 0.000 1.126 91 F CA -0.829 56.957 58.000 -0.356 0.000 0.937 91 F CB 1.370 40.190 39.000 -0.300 0.000 1.146 91 F HN 0.392 nan 8.300 nan 0.000 0.442 92 I N 0.146 120.728 120.570 0.021 0.000 2.545 92 I HA 0.684 4.854 4.170 0.000 0.000 0.292 92 I C -1.207 174.936 176.117 0.042 0.000 1.040 92 I CA -0.571 60.758 61.300 0.050 0.000 1.068 92 I CB 1.626 39.691 38.000 0.109 0.000 1.251 92 I HN 0.425 nan 8.210 nan 0.000 0.424 93 c N 5.175 123.802 118.600 0.046 0.000 2.350 93 c HA 0.452 5.022 4.570 0.000 0.000 0.348 93 c C 0.804 174.936 174.090 0.069 0.000 1.260 93 c CA -0.334 56.019 56.329 0.040 0.000 1.966 93 c CB 0.427 42.977 42.510 0.066 0.000 2.380 93 c HN 0.831 nan 8.230 nan 0.000 0.535 94 N N 1.614 120.334 118.700 0.032 0.000 2.204 94 N HA 0.215 4.955 4.740 0.000 0.000 0.232 94 N C 0.340 175.961 175.510 0.186 0.000 1.340 94 N CA 0.166 53.257 53.050 0.069 0.000 0.883 94 N CB 0.150 38.626 38.487 -0.019 0.000 1.109 94 N HN 0.850 nan 8.380 nan 0.000 0.470 95 E N -0.791 119.515 120.200 0.176 0.000 2.376 95 E HA 0.416 4.766 4.350 0.000 0.000 0.266 95 E C 1.127 177.868 176.600 0.236 0.000 1.009 95 E CA -0.136 56.363 56.400 0.166 0.000 0.902 95 E CB -0.724 29.040 29.700 0.107 0.000 0.972 95 E HN 0.810 nan 8.360 nan 0.000 0.439 96 G N 0.741 109.610 108.800 0.116 0.000 2.143 96 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 96 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 96 G C -0.114 174.655 174.900 -0.218 0.000 0.991 96 G CA 0.685 45.759 45.100 -0.044 0.000 0.689 96 G HN 0.783 nan 8.290 nan 0.000 0.522 97 Y N -1.023 119.329 120.300 0.087 0.000 2.581 97 Y HA 0.677 5.228 4.550 0.000 0.000 0.345 97 Y C 0.008 176.009 175.900 0.169 0.000 1.036 97 Y CA -1.289 56.875 58.100 0.106 0.000 1.042 97 Y CB 1.752 40.225 38.460 0.022 0.000 1.289 97 Y HN 0.457 nan 8.280 nan 0.000 0.471 98 Y N 0.283 120.667 120.300 0.141 0.000 2.524 98 Y HA 0.720 5.270 4.550 0.000 0.000 0.347 98 Y C -1.654 174.272 175.900 0.044 0.000 1.005 98 Y CA -1.862 56.277 58.100 0.065 0.000 1.025 98 Y CB 0.923 39.397 38.460 0.022 0.000 1.275 98 Y HN 0.664 nan 8.280 nan 0.000 0.460 99 L N 5.039 126.260 121.223 -0.003 0.000 2.395 99 L HA 0.634 4.974 4.340 0.000 0.000 0.269 99 L C -0.667 176.126 176.870 -0.128 0.000 1.133 99 L CA -0.946 53.823 54.840 -0.119 0.000 0.812 99 L CB 0.788 42.805 42.059 -0.070 0.000 1.125 99 L HN 0.812 nan 8.230 nan 0.000 0.452 100 I N 2.018 122.470 120.570 -0.195 0.000 2.410 100 I HA 0.813 4.983 4.170 0.000 0.000 0.286 100 I C 0.061 176.087 176.117 -0.152 0.000 1.009 100 I CA -0.117 61.104 61.300 -0.131 0.000 1.111 100 I CB 1.418 39.335 38.000 -0.138 0.000 1.262 100 I HN 0.756 nan 8.210 nan 0.000 0.443 101 G N 3.809 112.538 108.800 -0.118 0.000 2.884 101 G HA2 -0.077 3.883 3.960 0.000 0.000 0.261 101 G HA3 -0.077 3.883 3.960 0.000 0.000 0.261 101 G C -0.288 174.499 174.900 -0.190 0.000 1.025 101 G CA -0.137 44.882 45.100 -0.136 0.000 1.228 101 G HN 1.226 nan 8.290 nan 0.000 0.558 102 E N -0.660 119.450 120.200 -0.150 0.000 6.253 102 E HA -0.176 4.174 4.350 0.000 0.000 0.182 102 E C 1.068 177.551 176.600 -0.196 0.000 1.242 102 E CA 0.843 57.144 56.400 -0.165 0.000 1.417 102 E CB -0.702 28.886 29.700 -0.186 0.000 0.969 102 E HN 1.079 nan 8.360 nan 0.000 0.317 103 E N 2.372 122.499 120.200 -0.122 0.000 2.511 103 E HA 0.124 4.474 4.350 0.000 0.000 0.196 103 E C 0.583 177.172 176.600 -0.020 0.000 1.066 103 E CA 0.381 56.721 56.400 -0.100 0.000 0.871 103 E CB 0.543 30.162 29.700 -0.136 0.000 0.863 103 E HN 0.452 nan 8.360 nan 0.000 0.520 104 I N 1.319 121.880 120.570 -0.015 0.000 2.619 104 I HA 0.324 4.494 4.170 0.000 0.000 0.292 104 I C -1.191 174.853 176.117 -0.120 0.000 1.100 104 I CA -0.959 60.343 61.300 0.003 0.000 1.043 104 I CB 2.161 40.167 38.000 0.011 0.000 1.239 104 I HN 0.071 nan 8.210 nan 0.000 0.420 105 L N 6.455 127.660 121.223 -0.030 0.000 2.365 105 L HA 0.511 4.851 4.340 0.000 0.000 0.273 105 L C -1.165 175.810 176.870 0.174 0.000 1.000 105 L CA -0.684 54.131 54.840 -0.042 0.000 0.819 105 L CB 1.970 44.046 42.059 0.028 0.000 1.284 105 L HN 0.447 nan 8.230 nan 0.000 0.418 106 Y N 0.922 121.426 120.300 0.341 0.000 2.310 106 Y HA 0.201 4.751 4.550 0.000 0.000 0.326 106 Y C 0.468 176.584 175.900 0.361 0.000 1.151 106 Y CA -0.670 57.616 58.100 0.311 0.000 1.195 106 Y CB 1.662 40.216 38.460 0.156 0.000 1.210 106 Y HN 0.470 nan 8.280 nan 0.000 0.483 107 c N 4.852 123.612 118.600 0.266 0.000 2.116 107 c HA 0.347 4.917 4.570 0.000 0.000 0.367 107 c C -0.142 173.901 174.090 -0.077 0.000 1.039 107 c CA -0.506 55.651 56.329 -0.286 0.000 1.465 107 c CB -2.140 39.961 42.510 -0.683 0.000 1.783 107 c HN 0.818 nan 8.230 nan 0.000 0.470 108 E N 2.249 122.444 120.200 -0.007 0.000 2.250 108 E HA 0.420 4.770 4.350 0.000 0.000 0.269 108 E C -0.843 175.744 176.600 -0.022 0.000 1.018 108 E CA -0.681 55.733 56.400 0.024 0.000 0.873 108 E CB 1.346 31.081 29.700 0.059 0.000 1.134 108 E HN 0.544 nan 8.360 nan 0.000 0.403 109 L N 2.642 123.854 121.223 -0.020 0.000 2.257 109 L HA 0.256 4.596 4.340 0.000 0.000 0.290 109 L C -1.198 175.604 176.870 -0.113 0.000 1.044 109 L CA -0.385 54.367 54.840 -0.146 0.000 0.810 109 L CB 0.355 42.202 42.059 -0.353 0.000 1.193 109 L HN 0.229 nan 8.230 nan 0.000 0.425 110 K N 4.998 125.334 120.400 -0.106 0.000 2.464 110 K HA 0.664 4.984 4.320 0.000 0.000 0.252 110 K C 0.578 177.129 176.600 -0.082 0.000 1.000 110 K CA 0.222 56.466 56.287 -0.071 0.000 0.951 110 K CB 0.948 33.424 32.500 -0.040 0.000 1.183 110 K HN 0.881 nan 8.250 nan 0.000 0.445 111 G N 2.429 111.181 108.800 -0.081 0.000 2.609 111 G HA2 -0.331 3.629 3.960 0.000 0.000 0.288 111 G HA3 -0.331 3.629 3.960 0.000 0.000 0.288 111 G C 0.623 175.461 174.900 -0.104 0.000 1.211 111 G CA 0.377 45.433 45.100 -0.073 0.000 0.963 111 G HN 0.403 nan 8.290 nan 0.000 0.541 112 S N -0.194 115.449 115.700 -0.095 0.000 2.559 112 S HA 0.532 5.002 4.470 0.000 0.000 0.226 112 S C 0.269 174.787 174.600 -0.137 0.000 1.000 112 S CA 0.656 58.792 58.200 -0.106 0.000 0.948 112 S CB 1.184 64.350 63.200 -0.058 0.000 0.870 112 S HN 0.847 nan 8.310 nan 0.000 0.497 113 V N 1.903 121.737 119.914 -0.134 0.000 2.581 113 V HA 0.781 4.902 4.120 0.000 0.000 0.303 113 V C -0.123 175.874 176.094 -0.162 0.000 1.041 113 V CA -1.145 61.073 62.300 -0.137 0.000 0.907 113 V CB 1.466 33.233 31.823 -0.095 0.000 0.994 113 V HN 0.289 nan 8.190 nan 0.000 0.442 114 A N 6.053 128.769 122.820 -0.173 0.000 2.274 114 A HA 0.886 5.206 4.320 0.000 0.000 0.309 114 A C -0.413 177.059 177.584 -0.187 0.000 1.226 114 A CA -0.400 51.532 52.037 -0.175 0.000 0.853 114 A CB 0.258 19.173 19.000 -0.142 0.000 1.146 114 A HN 0.977 nan 8.150 nan 0.000 0.518 115 I N -2.467 117.992 120.570 -0.186 0.000 3.145 115 I HA 0.740 4.910 4.170 0.000 0.000 0.313 115 I C -1.150 174.847 176.117 -0.200 0.000 1.122 115 I CA -1.564 59.636 61.300 -0.167 0.000 0.987 115 I CB 1.662 39.642 38.000 -0.032 0.000 1.236 115 I HN 0.657 nan 8.210 nan 0.000 0.453 116 W N 1.436 122.778 121.300 0.071 0.000 2.315 116 W HA 0.399 5.059 4.660 -0.000 0.000 0.316 116 W C 1.064 177.617 176.519 0.056 0.000 1.211 116 W CA -0.634 56.756 57.345 0.075 0.000 1.201 116 W CB 1.638 31.140 29.460 0.070 0.000 1.184 116 W HN 0.615 nan 8.180 nan 0.000 0.544 117 S N 2.002 117.916 115.700 0.357 0.000 2.859 117 S HA 0.548 5.018 4.470 0.000 0.000 0.245 117 S C 0.294 174.970 174.600 0.126 0.000 1.008 117 S CA 0.014 58.339 58.200 0.208 0.000 1.089 117 S CB -0.575 62.765 63.200 0.234 0.000 0.798 117 S HN 0.778 nan 8.310 nan 0.000 0.477 118 G N 0.352 109.231 108.800 0.132 0.000 2.328 118 G HA2 0.284 4.245 3.960 0.000 0.000 0.299 118 G HA3 0.284 4.245 3.960 0.000 0.000 0.299 118 G C -1.839 173.058 174.900 -0.005 0.000 1.435 118 G CA -1.178 43.941 45.100 0.031 0.000 0.865 118 G HN 0.268 nan 8.290 nan 0.000 0.601 119 K N 0.888 121.246 120.400 -0.069 0.000 2.234 119 K HA 0.534 4.854 4.320 0.000 0.000 0.282 119 K C -2.106 174.354 176.600 -0.234 0.000 1.039 119 K CA -1.478 54.742 56.287 -0.111 0.000 0.928 119 K CB 0.843 33.286 32.500 -0.096 0.000 1.039 119 K HN 0.174 nan 8.250 nan 0.000 0.470 120 P HA 0.015 nan 4.420 nan 0.000 0.265 120 P C -2.504 174.468 177.300 -0.546 0.000 1.187 120 P CA -0.724 62.062 63.100 -0.523 0.000 0.766 120 P CB 0.054 31.561 31.700 -0.323 0.000 0.820 121 P HA 0.233 nan 4.420 nan 0.000 0.275 121 P C -0.398 176.671 177.300 -0.385 0.000 1.266 121 P CA -0.067 62.705 63.100 -0.547 0.000 0.793 121 P CB 0.513 31.833 31.700 -0.634 0.000 1.074 122 I N -0.119 120.281 120.570 -0.283 0.000 2.525 122 I HA 0.222 4.392 4.170 0.000 0.000 0.301 122 I C -0.272 175.711 176.117 -0.225 0.000 0.992 122 I CA -0.536 60.630 61.300 -0.222 0.000 1.162 122 I CB 1.410 39.296 38.000 -0.189 0.000 1.332 122 I HN 0.239 nan 8.210 nan 0.000 0.458 123 c N 4.554 123.043 118.600 -0.184 0.000 2.251 123 c HA 0.400 4.970 4.570 0.000 0.000 0.323 123 c C 0.552 174.592 174.090 -0.083 0.000 1.241 123 c CA -0.400 55.835 56.329 -0.156 0.000 1.601 123 c CB 0.215 42.630 42.510 -0.157 0.000 2.251 123 c HN 0.659 nan 8.230 nan 0.000 0.488 124 E N 1.488 121.545 120.200 -0.238 0.000 2.250 124 E HA 0.541 4.891 4.350 0.000 0.000 0.269 124 E C 0.798 177.437 176.600 0.064 0.000 1.018 124 E CA -0.165 56.100 56.400 -0.226 0.000 0.873 124 E CB 0.895 30.165 29.700 -0.717 0.000 1.134 124 E HN 0.543 nan 8.360 nan 0.000 0.403 125 K N 1.720 122.153 120.400 0.055 0.000 2.487 125 K HA 0.295 4.615 4.320 0.000 0.000 0.192 125 K C 0.657 177.136 176.600 -0.201 0.000 1.027 125 K CA 0.726 56.858 56.287 -0.259 0.000 1.054 125 K CB -1.011 31.416 32.500 -0.120 0.000 0.824 125 K HN 0.483 nan 8.250 nan 0.000 0.510 126 V N 0.000 120.001 119.914 0.145 0.000 2.409 126 V HA 0.000 4.120 4.120 0.000 0.000 0.244 126 V CA 0.000 62.333 62.300 0.054 0.000 1.235 126 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556