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 1ckl_1_C 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 0.000 174.188 174.090 0.164 0.000 1.270 1 c CA 0.000 56.343 56.329 0.024 0.000 1.963 1 c CB 0.000 42.301 42.510 -0.348 0.000 2.134 2 E N 0.420 120.810 120.200 0.316 0.000 3.388 2 E HA 0.435 4.787 4.350 0.002 0.000 0.271 2 E C -0.747 176.229 176.600 0.627 0.000 0.808 2 E CA -0.582 56.054 56.400 0.394 0.000 1.710 2 E CB 0.295 30.148 29.700 0.255 0.000 1.831 2 E HN 0.720 nan 8.360 nan 0.000 0.541 3 E N 2.557 122.997 120.200 0.399 0.000 2.344 3 E HA 0.099 4.451 4.350 0.002 0.000 0.270 3 E C -2.177 174.495 176.600 0.120 0.000 1.021 3 E CA -1.277 55.310 56.400 0.312 0.000 0.887 3 E CB 0.197 29.989 29.700 0.153 0.000 0.997 3 E HN 0.131 nan 8.360 nan 0.000 0.429 4 P HA 0.061 nan 4.420 nan 0.000 0.270 4 P C -2.382 174.720 177.300 -0.330 0.000 1.223 4 P CA -1.036 61.564 63.100 -0.833 0.000 0.785 4 P CB -0.156 30.850 31.700 -1.157 0.000 0.923 5 P HA 0.045 nan 4.420 nan 0.000 0.271 5 P C -0.243 176.835 177.300 -0.370 0.000 1.233 5 P CA 0.421 63.324 63.100 -0.329 0.000 0.795 5 P CB -0.013 31.412 31.700 -0.459 0.000 0.936 6 T N -1.592 112.621 114.554 -0.569 0.000 2.863 6 T HA 0.737 5.088 4.350 0.002 0.000 0.285 6 T C -0.731 173.509 174.700 -0.767 0.000 1.009 6 T CA -0.538 61.318 62.100 -0.407 0.000 0.989 6 T CB 0.615 69.369 68.868 -0.191 0.000 1.004 6 T HN 0.064 nan 8.240 nan 0.000 0.455 7 F N 0.104 120.015 119.950 -0.064 0.000 2.611 7 F HA 0.527 5.055 4.527 0.002 0.000 0.324 7 F C 1.591 177.328 175.800 -0.105 0.000 1.061 7 F CA -1.385 56.542 58.000 -0.122 0.000 0.954 7 F CB 2.054 40.919 39.000 -0.226 0.000 1.301 7 F HN 0.747 nan 8.300 nan 0.000 0.482 8 E N 0.542 120.799 120.200 0.094 0.000 2.216 8 E HA 0.010 4.362 4.350 0.002 0.000 0.192 8 E C 1.453 177.969 176.600 -0.140 0.000 0.988 8 E CA 1.151 57.559 56.400 0.015 0.000 0.834 8 E CB 0.189 29.920 29.700 0.051 0.000 0.772 8 E HN 0.712 nan 8.360 nan 0.000 0.479 9 A N -0.059 122.591 122.820 -0.284 0.000 2.167 9 A HA 0.299 4.620 4.320 0.002 0.000 0.208 9 A C 0.847 178.144 177.584 -0.479 0.000 1.198 9 A CA -0.156 51.391 52.037 -0.816 0.000 0.863 9 A CB 0.285 18.811 19.000 -0.790 0.000 0.904 9 A HN 0.142 nan 8.150 nan 0.000 0.484 10 M N 0.495 119.985 119.600 -0.184 0.000 2.404 10 M HA 0.401 4.882 4.480 0.002 0.000 0.338 10 M C -1.024 175.376 176.300 0.166 0.000 1.150 10 M CA 0.010 55.283 55.300 -0.045 0.000 1.016 10 M CB 2.092 34.564 32.600 -0.213 0.000 1.672 10 M HN 0.175 nan 8.290 nan 0.000 0.448 11 E N 2.012 122.334 120.200 0.204 0.000 2.210 11 E HA 0.378 4.730 4.350 0.002 0.000 0.266 11 E C -1.407 175.293 176.600 0.166 0.000 0.883 11 E CA -0.955 55.549 56.400 0.174 0.000 0.761 11 E CB 2.480 32.217 29.700 0.062 0.000 1.156 11 E HN 0.475 nan 8.360 nan 0.000 0.412 12 L N 3.603 124.809 121.223 -0.027 0.000 2.483 12 L HA 0.183 4.525 4.340 0.002 0.000 0.275 12 L C -0.756 175.974 176.870 -0.234 0.000 1.220 12 L CA 0.533 55.085 54.840 -0.481 0.000 0.833 12 L CB 0.360 42.109 42.059 -0.517 0.000 1.102 12 L HN 0.485 nan 8.230 nan 0.000 0.490 13 I N 4.258 124.679 120.570 -0.248 0.000 2.385 13 I HA 0.584 4.756 4.170 0.002 0.000 0.294 13 I C 0.805 176.855 176.117 -0.113 0.000 0.988 13 I CA 0.013 61.236 61.300 -0.128 0.000 1.265 13 I CB 0.845 38.785 38.000 -0.099 0.000 1.388 13 I HN 0.922 nan 8.210 nan 0.000 0.480 14 G N 5.057 113.818 108.800 -0.066 0.000 2.787 14 G HA2 -0.174 3.787 3.960 0.002 0.000 0.685 14 G HA3 -0.174 3.787 3.960 0.002 0.000 0.685 14 G C -0.778 174.100 174.900 -0.037 0.000 1.437 14 G CA -0.890 44.186 45.100 -0.039 0.000 0.872 14 G HN 0.632 nan 8.290 nan 0.000 0.566 15 K N 1.177 121.569 120.400 -0.013 0.000 2.218 15 K HA 0.435 4.756 4.320 0.002 0.000 0.276 15 K C -2.182 174.430 176.600 0.020 0.000 1.022 15 K CA -1.269 55.014 56.287 -0.006 0.000 0.946 15 K CB 0.716 33.214 32.500 -0.004 0.000 1.000 15 K HN 0.314 nan 8.250 nan 0.000 0.468 16 P HA -0.013 nan 4.420 nan 0.000 0.264 16 P C -0.770 176.559 177.300 0.048 0.000 1.183 16 P CA 0.294 63.443 63.100 0.081 0.000 0.763 16 P CB 0.480 32.210 31.700 0.050 0.000 0.807 17 K N 4.474 124.877 120.400 0.006 0.000 2.139 17 K HA 0.286 4.608 4.320 0.002 0.000 0.243 17 K C -1.552 174.951 176.600 -0.161 0.000 0.983 17 K CA -1.616 54.531 56.287 -0.233 0.000 0.890 17 K CB 0.859 32.948 32.500 -0.685 0.000 1.090 17 K HN 0.291 nan 8.250 nan 0.000 0.445 18 P HA -0.107 nan 4.420 nan 0.000 0.220 18 P C -0.479 176.865 177.300 0.072 0.000 1.154 18 P CA 1.155 64.262 63.100 0.012 0.000 0.830 18 P CB 0.344 32.056 31.700 0.019 0.000 0.803 19 Y N -0.476 119.723 120.300 -0.169 0.000 2.442 19 Y HA 0.556 5.108 4.550 0.002 0.000 0.344 19 Y C -1.455 174.298 175.900 -0.245 0.000 0.976 19 Y CA -1.503 56.534 58.100 -0.105 0.000 1.040 19 Y CB 1.258 39.673 38.460 -0.075 0.000 1.228 19 Y HN -0.276 nan 8.280 nan 0.000 0.451 20 Y N 3.664 123.566 120.300 -0.663 0.000 2.409 20 Y HA 0.390 4.941 4.550 0.002 0.000 0.343 20 Y C 0.049 175.454 175.900 -0.824 0.000 0.973 20 Y CA -1.049 56.766 58.100 -0.475 0.000 1.064 20 Y CB 1.620 40.060 38.460 -0.033 0.000 1.207 20 Y HN 0.539 nan 8.280 nan 0.000 0.452 21 E N 2.333 122.355 120.200 -0.298 0.000 2.371 21 E HA 0.238 4.589 4.350 0.002 0.000 0.257 21 E C -0.302 176.207 176.600 -0.152 0.000 1.134 21 E CA -0.386 55.914 56.400 -0.167 0.000 0.919 21 E CB 1.316 31.021 29.700 0.008 0.000 1.025 21 E HN 0.560 nan 8.360 nan 0.000 0.438 22 I N 0.751 121.226 120.570 -0.158 0.000 2.556 22 I HA 0.039 4.210 4.170 0.002 0.000 0.284 22 I C 1.319 177.352 176.117 -0.140 0.000 1.114 22 I CA 0.959 62.098 61.300 -0.269 0.000 1.418 22 I CB 0.302 38.104 38.000 -0.330 0.000 1.394 22 I HN 0.823 nan 8.210 nan 0.000 0.552 23 G N 4.352 113.070 108.800 -0.137 0.000 2.175 23 G HA2 -0.203 3.758 3.960 0.002 0.000 0.244 23 G HA3 -0.203 3.758 3.960 0.002 0.000 0.244 23 G C 0.171 175.067 174.900 -0.006 0.000 0.982 23 G CA -0.490 44.576 45.100 -0.056 0.000 0.641 23 G HN 0.626 nan 8.290 nan 0.000 0.527 24 E N 0.444 120.638 120.200 -0.010 0.000 2.338 24 E HA 0.389 4.741 4.350 0.002 0.000 0.272 24 E C 0.355 177.048 176.600 0.154 0.000 1.029 24 E CA -0.431 56.022 56.400 0.088 0.000 0.872 24 E CB 0.881 30.679 29.700 0.163 0.000 1.015 24 E HN 0.341 nan 8.360 nan 0.000 0.417 25 R N 2.584 123.184 120.500 0.167 0.000 2.437 25 R HA 0.335 4.677 4.340 0.002 0.000 0.310 25 R C -0.911 175.459 176.300 0.117 0.000 0.955 25 R CA -0.570 55.644 56.100 0.191 0.000 0.851 25 R CB 1.169 31.570 30.300 0.167 0.000 1.161 25 R HN 0.357 nan 8.270 nan 0.000 0.446 26 V N 0.354 120.296 119.914 0.048 0.000 2.581 26 V HA 0.602 4.723 4.120 0.002 0.000 0.303 26 V C -0.897 175.161 176.094 -0.061 0.000 1.041 26 V CA -0.800 61.406 62.300 -0.157 0.000 0.907 26 V CB 1.913 33.405 31.823 -0.551 0.000 0.994 26 V HN 0.704 nan 8.190 nan 0.000 0.442 27 D N 2.446 122.777 120.400 -0.115 0.000 2.481 27 D HA 0.684 5.326 4.640 0.002 0.000 0.244 27 D C -1.130 175.099 176.300 -0.117 0.000 1.057 27 D CA 0.006 54.000 54.000 -0.010 0.000 0.848 27 D CB 1.852 42.638 40.800 -0.023 0.000 1.388 27 D HN 0.650 nan 8.370 nan 0.000 0.475 28 Y N 0.312 120.566 120.300 -0.077 0.000 2.631 28 Y HA 0.522 5.073 4.550 0.002 0.000 0.328 28 Y C 0.440 176.274 175.900 -0.111 0.000 1.118 28 Y CA -0.860 57.188 58.100 -0.085 0.000 1.206 28 Y CB 1.412 39.820 38.460 -0.087 0.000 1.337 28 Y HN 0.195 nan 8.280 nan 0.000 0.515 29 K N -0.696 119.767 120.400 0.105 0.000 2.444 29 K HA 0.746 5.068 4.320 0.002 0.000 0.252 29 K C -1.768 174.836 176.600 0.006 0.000 0.993 29 K CA -0.795 55.492 56.287 0.000 0.000 0.847 29 K CB 1.478 33.968 32.500 -0.015 0.000 1.340 29 K HN 0.531 nan 8.250 nan 0.000 0.446 30 c N 2.098 120.699 118.600 0.000 0.000 2.415 30 c HA 0.275 4.847 4.570 0.002 0.000 0.369 30 c C 0.231 174.337 174.090 0.025 0.000 1.279 30 c CA -0.564 55.777 56.329 0.019 0.000 1.886 30 c CB -0.541 42.051 42.510 0.137 0.000 2.468 30 c HN 0.712 nan 8.230 nan 0.000 0.553 31 K N 2.317 122.707 120.400 -0.016 0.000 2.440 31 K HA -0.013 4.309 4.320 0.002 0.000 0.270 31 K C 1.195 177.885 176.600 0.151 0.000 0.980 31 K CA -0.114 56.205 56.287 0.053 0.000 0.953 31 K CB 0.421 32.938 32.500 0.028 0.000 0.925 31 K HN 0.488 nan 8.250 nan 0.000 0.497 32 K N 1.690 122.149 120.400 0.099 0.000 2.017 32 K HA -0.253 4.068 4.320 0.002 0.000 0.229 32 K C 1.506 178.118 176.600 0.021 0.000 1.004 32 K CA 2.411 58.731 56.287 0.054 0.000 0.991 32 K CB -1.041 31.490 32.500 0.051 0.000 0.773 32 K HN 0.875 nan 8.250 nan 0.000 0.453 33 G N -1.598 107.252 108.800 0.085 0.000 3.234 33 G HA2 0.034 3.995 3.960 0.002 0.000 0.221 33 G HA3 0.034 3.995 3.960 0.002 0.000 0.221 33 G C -0.470 174.376 174.900 -0.089 0.000 1.229 33 G CA -0.050 45.044 45.100 -0.009 0.000 0.909 33 G HN 0.223 nan 8.290 nan 0.000 0.510 34 Y N -0.966 119.295 120.300 -0.065 0.000 2.446 34 Y HA 0.622 5.174 4.550 0.003 0.000 0.338 34 Y C -0.382 175.431 175.900 -0.145 0.000 1.055 34 Y CA -1.230 56.882 58.100 0.020 0.000 1.101 34 Y CB 1.711 40.210 38.460 0.065 0.000 1.221 34 Y HN -0.028 nan 8.280 nan 0.000 0.460 35 F N 1.619 121.744 119.950 0.292 0.000 2.480 35 F HA 0.285 4.813 4.527 0.002 0.000 0.329 35 F C -0.631 175.310 175.800 0.237 0.000 1.091 35 F CA -1.088 57.038 58.000 0.209 0.000 0.972 35 F CB 0.921 39.988 39.000 0.112 0.000 1.150 35 F HN 0.349 nan 8.300 nan 0.000 0.467 36 Y N 4.975 125.423 120.300 0.246 0.000 2.404 36 Y HA 0.455 5.007 4.550 0.002 0.000 0.344 36 Y C -0.903 175.046 175.900 0.083 0.000 0.995 36 Y CA -1.210 56.978 58.100 0.148 0.000 1.201 36 Y CB 0.103 38.614 38.460 0.085 0.000 1.151 36 Y HN 0.238 nan 8.280 nan 0.000 0.517 37 I N 9.622 129.718 120.570 -0.790 0.000 2.362 37 I HA 0.302 4.473 4.170 0.002 0.000 0.289 37 I C -2.262 173.331 176.117 -0.872 0.000 0.994 37 I CA -2.969 57.856 61.300 -0.790 0.000 1.158 37 I CB 1.251 38.754 38.000 -0.828 0.000 1.315 37 I HN 0.505 nan 8.210 nan 0.000 0.451 38 P HA 0.276 nan 4.420 nan 0.000 0.272 38 P C -2.269 174.950 177.300 -0.135 0.000 1.230 38 P CA -0.683 62.231 63.100 -0.310 0.000 0.788 38 P CB 0.557 32.154 31.700 -0.172 0.000 0.949 39 P HA 0.209 nan 4.420 nan 0.000 0.300 39 P C 0.612 177.994 177.300 0.136 0.000 1.349 39 P CA -0.135 63.010 63.100 0.074 0.000 1.054 39 P CB 0.698 32.425 31.700 0.045 0.000 1.548 40 L N 1.433 122.718 121.223 0.103 0.000 2.742 40 L HA -0.072 4.269 4.340 0.002 0.000 0.297 40 L C 0.714 177.669 176.870 0.142 0.000 1.238 40 L CA 0.148 55.051 54.840 0.104 0.000 0.895 40 L CB 0.172 42.278 42.059 0.078 0.000 1.166 40 L HN 0.108 nan 8.230 nan 0.000 0.494 41 A N 3.508 126.397 122.820 0.115 0.000 2.553 41 A HA 0.173 4.494 4.320 0.002 0.000 0.258 41 A C 0.792 178.426 177.584 0.084 0.000 1.069 41 A CA 0.525 52.660 52.037 0.163 0.000 0.767 41 A CB -0.358 18.699 19.000 0.094 0.000 0.997 41 A HN 0.786 nan 8.150 nan 0.000 0.512 42 T N 1.304 115.945 114.554 0.146 0.000 3.350 42 T HA 0.543 4.894 4.350 0.002 0.000 0.246 42 T C -0.163 174.632 174.700 0.159 0.000 1.284 42 T CA -0.128 61.976 62.100 0.007 0.000 1.329 42 T CB -0.620 68.210 68.868 -0.063 0.000 1.033 42 T HN 1.062 nan 8.240 nan 0.000 0.632 43 H N -1.565 117.507 119.070 0.003 0.000 2.902 43 H HA 0.778 5.335 4.556 0.002 0.000 0.297 43 H C -1.838 173.540 175.328 0.084 0.000 1.406 43 H CA -0.682 55.418 56.048 0.086 0.000 1.134 43 H CB 1.468 31.255 29.762 0.043 0.000 1.833 43 H HN 0.247 nan 8.280 nan 0.000 0.527 44 T N 0.157 114.683 114.554 -0.047 0.000 2.786 44 T HA 0.576 4.928 4.350 0.002 0.000 0.316 44 T C -1.306 173.538 174.700 0.241 0.000 1.503 44 T CA -0.560 61.530 62.100 -0.016 0.000 1.019 44 T CB 1.334 70.265 68.868 0.106 0.000 1.415 44 T HN 0.534 nan 8.240 nan 0.000 0.496 45 I N 0.715 121.443 120.570 0.262 0.000 3.170 45 I HA 0.570 4.741 4.170 0.002 0.000 0.312 45 I C -0.229 175.910 176.117 0.036 0.000 1.085 45 I CA -1.054 60.373 61.300 0.210 0.000 0.999 45 I CB 2.139 40.187 38.000 0.080 0.000 1.233 45 I HN 0.663 nan 8.210 nan 0.000 0.467 46 c N 3.191 121.622 118.600 -0.283 0.000 2.281 46 c HA 0.405 4.976 4.570 0.002 0.000 0.325 46 c C -0.113 173.774 174.090 -0.339 0.000 1.282 46 c CA -0.524 55.445 56.329 -0.600 0.000 1.640 46 c CB -0.650 41.419 42.510 -0.735 0.000 2.288 46 c HN 0.791 nan 8.230 nan 0.000 0.507 47 D N 4.054 124.287 120.400 -0.279 0.000 2.466 47 D HA 0.203 4.844 4.640 0.002 0.000 0.262 47 D C 1.027 177.193 176.300 -0.224 0.000 1.177 47 D CA -0.718 53.167 54.000 -0.191 0.000 1.035 47 D CB 0.462 41.197 40.800 -0.108 0.000 1.105 47 D HN 0.608 nan 8.370 nan 0.000 0.551 48 R N -0.897 119.512 120.500 -0.153 0.000 2.244 48 R HA -0.219 4.123 4.340 0.002 0.000 0.252 48 R C 0.836 177.061 176.300 -0.124 0.000 1.177 48 R CA 1.488 57.508 56.100 -0.133 0.000 1.004 48 R CB -0.514 29.742 30.300 -0.073 0.000 0.873 48 R HN 0.424 nan 8.270 nan 0.000 0.469 49 N N -0.163 118.473 118.700 -0.107 0.000 2.279 49 N HA -0.054 4.688 4.740 0.002 0.000 0.226 49 N C -0.576 174.927 175.510 -0.011 0.000 1.126 49 N CA -0.033 52.989 53.050 -0.047 0.000 0.846 49 N CB -0.033 38.435 38.487 -0.030 0.000 1.050 49 N HN 0.153 nan 8.380 nan 0.000 0.502 50 H N -0.726 118.277 119.070 -0.111 0.000 2.684 50 H HA -0.180 4.378 4.556 0.002 0.000 0.309 50 H C -0.309 174.892 175.328 -0.213 0.000 1.102 50 H CA 1.515 57.468 56.048 -0.159 0.000 1.147 50 H CB -1.797 27.927 29.762 -0.064 0.000 1.391 50 H HN 0.507 nan 8.280 nan 0.000 0.398 51 T N -3.951 110.513 114.554 -0.150 0.000 2.930 51 T HA 0.508 4.859 4.350 0.002 0.000 0.290 51 T C 0.160 174.692 174.700 -0.280 0.000 1.052 51 T CA -1.000 61.016 62.100 -0.140 0.000 1.017 51 T CB 2.047 70.910 68.868 -0.008 0.000 1.137 51 T HN 0.228 nan 8.240 nan 0.000 0.511 52 W N 0.543 121.852 121.300 0.014 0.000 2.381 52 W HA 0.603 5.264 4.660 0.003 0.000 0.329 52 W C 0.054 176.567 176.519 -0.010 0.000 1.157 52 W CA -1.165 56.176 57.345 -0.007 0.000 1.240 52 W CB 0.751 30.212 29.460 0.002 0.000 1.199 52 W HN 0.541 nan 8.180 nan 0.000 0.579 53 L N 4.222 125.574 121.223 0.217 0.000 2.439 53 L HA 0.199 4.541 4.340 0.002 0.000 0.269 53 L C -1.741 175.192 176.870 0.106 0.000 1.179 53 L CA -1.770 53.130 54.840 0.100 0.000 0.828 53 L CB -0.100 41.983 42.059 0.040 0.000 1.106 53 L HN 0.055 nan 8.230 nan 0.000 0.467 54 P HA 0.105 nan 4.420 nan 0.000 0.267 54 P C -0.886 176.418 177.300 0.006 0.000 1.200 54 P CA 0.044 63.176 63.100 0.054 0.000 0.772 54 P CB 0.947 32.666 31.700 0.032 0.000 0.855 55 V N 1.152 121.062 119.914 -0.006 0.000 3.204 55 V HA 0.616 4.738 4.120 0.002 0.000 0.298 55 V C -1.512 174.449 176.094 -0.222 0.000 1.328 55 V CA -0.421 61.800 62.300 -0.133 0.000 1.035 55 V CB 2.500 34.208 31.823 -0.191 0.000 1.095 55 V HN 0.701 nan 8.190 nan 0.000 0.442 56 S N 1.780 117.256 115.700 -0.373 0.000 2.548 56 S HA 0.475 4.947 4.470 0.002 0.000 0.286 56 S C 0.093 174.285 174.600 -0.679 0.000 1.098 56 S CA -0.063 57.873 58.200 -0.441 0.000 0.930 56 S CB 1.666 64.753 63.200 -0.187 0.000 1.070 56 S HN 1.030 nan 8.310 nan 0.000 0.480 57 D N 0.334 120.278 120.400 -0.759 0.000 2.350 57 D HA -0.126 4.515 4.640 0.002 0.000 0.216 57 D C 0.283 176.411 176.300 -0.287 0.000 0.968 57 D CA 0.676 54.319 54.000 -0.595 0.000 0.894 57 D CB -0.616 40.001 40.800 -0.304 0.000 0.909 57 D HN 0.536 nan 8.370 nan 0.000 0.520 58 D N -0.014 120.254 120.400 -0.220 0.000 2.417 58 D HA 0.044 4.685 4.640 0.002 0.000 0.240 58 D C 1.271 177.544 176.300 -0.045 0.000 1.062 58 D CA 0.859 54.777 54.000 -0.137 0.000 0.959 58 D CB -0.154 40.574 40.800 -0.120 0.000 0.877 58 D HN 0.466 nan 8.370 nan 0.000 0.528 59 A N -0.778 122.060 122.820 0.030 0.000 2.390 59 A HA 0.162 4.483 4.320 0.002 0.000 0.232 59 A C 0.558 178.353 177.584 0.352 0.000 1.233 59 A CA -0.282 51.880 52.037 0.208 0.000 0.907 59 A CB 0.352 19.492 19.000 0.234 0.000 0.967 59 A HN 0.277 nan 8.150 nan 0.000 0.512 60 c N 1.459 120.220 118.600 0.269 0.000 2.239 60 c HA 0.642 5.213 4.570 0.002 0.000 0.323 60 c C -0.514 173.859 174.090 0.472 0.000 1.205 60 c CA -1.130 55.428 56.329 0.382 0.000 1.584 60 c CB -1.872 40.755 42.510 0.195 0.000 2.201 60 c HN 0.466 nan 8.230 nan 0.000 0.475 61 Y N 2.940 123.378 120.300 0.230 0.000 2.326 61 Y HA 0.548 5.099 4.550 0.002 0.000 0.324 61 Y C 1.204 177.237 175.900 0.222 0.000 1.291 61 Y CA -0.627 57.573 58.100 0.166 0.000 1.348 61 Y CB 0.751 39.252 38.460 0.070 0.000 1.294 61 Y HN 0.628 nan 8.280 nan 0.000 0.525 62 R N -0.260 120.338 120.500 0.165 0.000 3.066 62 R HA 0.504 4.845 4.340 0.002 0.000 0.143 62 R C -0.771 175.655 176.300 0.210 0.000 1.187 62 R CA -0.774 55.371 56.100 0.075 0.000 0.722 62 R CB -0.096 29.964 30.300 -0.399 0.000 1.366 62 R HN 0.377 nan 8.270 nan 0.000 0.421 63 E N 1.837 122.229 120.200 0.321 0.000 2.366 63 E HA 0.193 4.544 4.350 0.002 0.000 0.266 63 E C -1.065 175.658 176.600 0.204 0.000 1.051 63 E CA 0.197 56.791 56.400 0.325 0.000 0.884 63 E CB 1.126 31.081 29.700 0.425 0.000 1.006 63 E HN 0.557 nan 8.360 nan 0.000 0.417 64 T N 0.062 114.693 114.554 0.128 0.000 2.792 64 T HA 0.516 4.867 4.350 0.002 0.000 0.280 64 T C -0.291 174.492 174.700 0.139 0.000 0.990 64 T CA -0.944 61.232 62.100 0.127 0.000 0.960 64 T CB 0.173 69.094 68.868 0.089 0.000 0.939 64 T HN 0.389 nan 8.240 nan 0.000 0.439 65 c N 5.466 124.181 118.600 0.192 0.000 2.347 65 c HA 0.499 5.070 4.570 0.002 0.000 0.353 65 c C -1.907 172.548 174.090 0.608 0.000 1.273 65 c CA -1.758 54.712 56.329 0.235 0.000 1.861 65 c CB -0.165 42.120 42.510 -0.376 0.000 2.420 65 c HN 0.696 nan 8.230 nan 0.000 0.542 66 P HA -0.164 nan 4.420 nan 0.000 0.259 66 P C -0.266 177.249 177.300 0.358 0.000 1.163 66 P CA 0.506 63.806 63.100 0.334 0.000 0.760 66 P CB 0.187 32.042 31.700 0.259 0.000 0.762 67 Y N 4.432 124.702 120.300 -0.051 0.000 3.149 67 Y HA -0.116 4.436 4.550 0.003 0.000 0.347 67 Y C 0.420 176.346 175.900 0.044 0.000 1.272 67 Y CA 0.666 58.664 58.100 -0.170 0.000 1.539 67 Y CB -0.019 38.313 38.460 -0.214 0.000 1.244 67 Y HN 0.292 nan 8.280 nan 0.000 0.636 68 I N 8.006 128.222 120.570 -0.590 0.000 2.537 68 I HA 0.219 4.391 4.170 0.002 0.000 0.276 68 I C -0.162 175.536 176.117 -0.698 0.000 1.063 68 I CA -0.740 60.224 61.300 -0.562 0.000 1.144 68 I CB 0.667 38.483 38.000 -0.306 0.000 1.252 68 I HN 0.579 nan 8.210 nan 0.000 0.480 69 R N 4.312 124.391 120.500 -0.701 0.000 2.486 69 R HA -0.115 4.226 4.340 0.002 0.000 0.304 69 R C 0.072 176.295 176.300 -0.128 0.000 0.913 69 R CA 0.191 56.082 56.100 -0.350 0.000 1.124 69 R CB 0.193 30.391 30.300 -0.170 0.000 0.891 69 R HN 0.440 nan 8.270 nan 0.000 0.410 70 D N 6.605 126.981 120.400 -0.040 0.000 2.433 70 D HA 0.013 4.654 4.640 0.002 0.000 0.274 70 D C -1.948 174.362 176.300 0.017 0.000 1.344 70 D CA -0.848 53.172 54.000 0.033 0.000 0.989 70 D CB 0.518 41.348 40.800 0.050 0.000 1.116 70 D HN 0.373 nan 8.370 nan 0.000 0.533 71 P HA -0.049 nan 4.420 nan 0.000 0.264 71 P C -0.234 177.047 177.300 -0.032 0.000 1.179 71 P CA -0.418 62.655 63.100 -0.046 0.000 0.763 71 P CB 0.334 31.973 31.700 -0.102 0.000 0.806 72 L N 0.865 122.058 121.223 -0.049 0.000 2.706 72 L HA -0.070 4.271 4.340 0.002 0.000 0.282 72 L C -0.178 176.668 176.870 -0.040 0.000 1.219 72 L CA 0.102 54.917 54.840 -0.042 0.000 0.935 72 L CB -1.449 40.577 42.059 -0.055 0.000 1.204 72 L HN 0.411 nan 8.230 nan 0.000 0.491 73 N N 2.650 121.336 118.700 -0.023 0.000 2.573 73 N HA 0.153 4.894 4.740 0.002 0.000 0.280 73 N C -0.044 175.462 175.510 -0.005 0.000 1.187 73 N CA 1.376 54.418 53.050 -0.014 0.000 0.717 73 N CB -1.097 37.375 38.487 -0.026 0.000 0.899 73 N HN 1.428 nan 8.380 nan 0.000 0.546 74 G N 0.143 108.951 108.800 0.014 0.000 2.329 74 G HA2 0.277 4.239 3.960 0.002 0.000 0.308 74 G HA3 0.277 4.239 3.960 0.002 0.000 0.308 74 G C -1.548 173.387 174.900 0.058 0.000 1.587 74 G CA -1.145 43.976 45.100 0.034 0.000 0.978 74 G HN 0.272 nan 8.290 nan 0.000 0.685 75 Q N -0.322 119.518 119.800 0.067 0.000 2.245 75 Q HA 0.725 5.066 4.340 0.002 0.000 0.256 75 Q C 0.060 176.098 176.000 0.064 0.000 0.942 75 Q CA -0.505 55.332 55.803 0.057 0.000 0.896 75 Q CB 2.354 31.107 28.738 0.025 0.000 1.272 75 Q HN 1.135 nan 8.270 nan 0.000 0.442 76 A N 1.952 124.782 122.820 0.017 0.000 2.273 76 A HA 0.677 4.999 4.320 0.002 0.000 0.315 76 A C -1.052 176.408 177.584 -0.207 0.000 1.256 76 A CA -0.620 51.310 52.037 -0.178 0.000 0.851 76 A CB 1.019 20.035 19.000 0.026 0.000 1.172 76 A HN 0.510 nan 8.150 nan 0.000 0.508 77 V N 3.773 123.491 119.914 -0.327 0.000 2.969 77 V HA 0.761 4.883 4.120 0.002 0.000 0.304 77 V C -2.988 172.937 176.094 -0.282 0.000 1.192 77 V CA -2.008 60.173 62.300 -0.198 0.000 0.962 77 V CB 2.896 34.665 31.823 -0.089 0.000 1.045 77 V HN 0.721 nan 8.190 nan 0.000 0.428 78 P HA 0.398 nan 4.420 nan 0.000 0.287 78 P C -0.641 176.504 177.300 -0.260 0.000 1.294 78 P CA -0.054 62.879 63.100 -0.280 0.000 0.776 78 P CB 1.482 33.026 31.700 -0.260 0.000 0.889 79 A N 4.036 126.597 122.820 -0.433 0.000 2.302 79 A HA 0.354 4.676 4.320 0.002 0.000 0.295 79 A C 0.805 178.270 177.584 -0.199 0.000 1.235 79 A CA -0.247 51.511 52.037 -0.465 0.000 0.876 79 A CB -0.884 17.440 19.000 -1.127 0.000 1.133 79 A HN 0.773 nan 8.150 nan 0.000 0.533 80 N N 1.085 119.747 118.700 -0.064 0.000 2.974 80 N HA -0.177 4.565 4.740 0.002 0.000 0.191 80 N C 0.795 176.342 175.510 0.061 0.000 0.960 80 N CA 0.480 53.586 53.050 0.092 0.000 1.054 80 N CB -1.162 37.499 38.487 0.289 0.000 1.002 80 N HN 1.836 nan 8.380 nan 0.000 0.549 81 G N 1.233 110.014 108.800 -0.032 0.000 2.341 81 G HA2 -0.270 3.692 3.960 0.002 0.000 0.292 81 G HA3 -0.270 3.692 3.960 0.002 0.000 0.292 81 G C -0.099 174.755 174.900 -0.076 0.000 1.021 81 G CA 2.020 47.090 45.100 -0.049 0.000 0.905 81 G HN 0.706 nan 8.290 nan 0.000 0.508 82 T N -2.863 111.627 114.554 -0.106 0.000 2.927 82 T HA 0.368 4.719 4.350 0.002 0.000 0.350 82 T C 0.103 174.726 174.700 -0.128 0.000 1.746 82 T CA -0.295 61.726 62.100 -0.131 0.000 1.081 82 T CB 0.378 69.066 68.868 -0.300 0.000 1.551 82 T HN 0.278 nan 8.240 nan 0.000 0.489 83 Y N 1.088 121.384 120.300 -0.008 0.000 2.490 83 Y HA 0.344 4.895 4.550 0.002 0.000 0.281 83 Y C 1.366 177.218 175.900 -0.080 0.000 1.174 83 Y CA -0.127 58.031 58.100 0.096 0.000 1.295 83 Y CB 0.283 38.878 38.460 0.225 0.000 1.062 83 Y HN 0.506 nan 8.280 nan 0.000 0.522 84 E N 1.541 121.642 120.200 -0.165 0.000 2.376 84 E HA 0.032 4.383 4.350 0.002 0.000 0.266 84 E C 0.053 176.500 176.600 -0.253 0.000 1.009 84 E CA -0.546 55.664 56.400 -0.317 0.000 0.902 84 E CB 0.307 29.622 29.700 -0.642 0.000 0.972 84 E HN 0.221 nan 8.360 nan 0.000 0.439 85 F N 1.496 121.422 119.950 -0.040 0.000 2.684 85 F HA 0.097 4.625 4.527 0.003 0.000 0.334 85 F C 1.425 177.326 175.800 0.169 0.000 1.170 85 F CA 0.153 58.129 58.000 -0.040 0.000 1.376 85 F CB -0.182 38.772 39.000 -0.077 0.000 1.056 85 F HN 0.605 nan 8.300 nan 0.000 0.632 86 G N 0.281 109.281 108.800 0.332 0.000 2.168 86 G HA2 -0.317 3.644 3.960 0.002 0.000 0.263 86 G HA3 -0.317 3.644 3.960 0.002 0.000 0.263 86 G C -0.260 174.581 174.900 -0.099 0.000 0.977 86 G CA 0.538 45.726 45.100 0.147 0.000 0.659 86 G HN 0.929 nan 8.290 nan 0.000 0.533 87 Y N -0.110 120.128 120.300 -0.103 0.000 2.853 87 Y HA 0.724 5.276 4.550 0.002 0.000 0.332 87 Y C 0.844 176.714 175.900 -0.050 0.000 1.229 87 Y CA -0.369 57.677 58.100 -0.090 0.000 1.177 87 Y CB 0.797 39.172 38.460 -0.141 0.000 1.435 87 Y HN 0.457 nan 8.280 nan 0.000 0.659 88 Q N -0.057 119.810 119.800 0.111 0.000 2.590 88 Q HA 0.649 4.990 4.340 0.002 0.000 0.295 88 Q C -1.709 174.245 176.000 -0.076 0.000 0.973 88 Q CA -1.198 54.636 55.803 0.052 0.000 0.768 88 Q CB 3.120 31.809 28.738 -0.081 0.000 1.479 88 Q HN 0.617 nan 8.270 nan 0.000 0.419 89 M N 0.419 119.954 119.600 -0.110 0.000 2.724 89 M HA 0.553 5.035 4.480 0.002 0.000 0.310 89 M C -1.579 174.484 176.300 -0.395 0.000 1.217 89 M CA -0.190 54.885 55.300 -0.374 0.000 0.894 89 M CB 2.072 34.370 32.600 -0.503 0.000 1.719 89 M HN 0.742 nan 8.290 nan 0.000 0.479 90 H N 0.515 119.258 119.070 -0.545 0.000 2.908 90 H HA 0.684 5.242 4.556 0.002 0.000 0.350 90 H C -1.735 173.160 175.328 -0.723 0.000 1.217 90 H CA -1.007 54.810 56.048 -0.386 0.000 1.168 90 H CB 1.506 31.138 29.762 -0.217 0.000 1.891 90 H HN 0.599 nan 8.280 nan 0.000 0.566 91 F N 0.954 120.932 119.950 0.046 0.000 2.653 91 F HA 0.371 4.900 4.527 0.003 0.000 0.327 91 F C -0.488 175.294 175.800 -0.029 0.000 1.195 91 F CA -0.348 57.641 58.000 -0.019 0.000 0.993 91 F CB 1.369 40.338 39.000 -0.052 0.000 1.259 91 F HN 0.173 nan 8.300 nan 0.000 0.478 92 I N 3.746 124.391 120.570 0.124 0.000 2.405 92 I HA 0.297 4.469 4.170 0.002 0.000 0.280 92 I C -0.919 175.233 176.117 0.058 0.000 1.027 92 I CA -0.416 60.922 61.300 0.063 0.000 1.161 92 I CB 0.897 38.911 38.000 0.023 0.000 1.300 92 I HN 0.543 nan 8.210 nan 0.000 0.463 93 c N 5.103 123.732 118.600 0.048 0.000 2.307 93 c HA 0.360 4.932 4.570 0.002 0.000 0.340 93 c C 1.089 175.204 174.090 0.041 0.000 1.275 93 c CA -0.423 55.927 56.329 0.035 0.000 1.811 93 c CB -0.077 42.440 42.510 0.013 0.000 2.372 93 c HN 0.819 nan 8.230 nan 0.000 0.531 94 N N 0.468 119.193 118.700 0.041 0.000 2.683 94 N HA 0.007 4.748 4.740 0.002 0.000 0.220 94 N C 1.576 177.116 175.510 0.050 0.000 1.163 94 N CA -0.411 52.660 53.050 0.035 0.000 1.149 94 N CB 0.140 38.643 38.487 0.026 0.000 1.495 94 N HN 0.635 nan 8.380 nan 0.000 0.550 95 E N 0.947 121.177 120.200 0.050 0.000 2.063 95 E HA -0.212 4.139 4.350 0.002 0.000 0.221 95 E C 1.579 178.251 176.600 0.121 0.000 1.052 95 E CA 1.705 58.145 56.400 0.066 0.000 0.891 95 E CB -1.132 28.599 29.700 0.051 0.000 0.792 95 E HN 0.485 nan 8.360 nan 0.000 0.482 96 G N -0.082 108.794 108.800 0.126 0.000 2.768 96 G HA2 -0.145 3.817 3.960 0.002 0.000 0.181 96 G HA3 -0.145 3.817 3.960 0.002 0.000 0.181 96 G C 0.609 175.796 174.900 0.479 0.000 1.477 96 G CA 1.362 46.579 45.100 0.195 0.000 0.826 96 G HN 0.183 nan 8.290 nan 0.000 0.600 97 Y N -1.925 118.381 120.300 0.009 0.000 3.321 97 Y HA 0.469 5.021 4.550 0.002 0.000 0.273 97 Y C 0.532 176.467 175.900 0.058 0.000 2.038 97 Y CA -1.301 56.833 58.100 0.057 0.000 0.871 97 Y CB -0.420 38.109 38.460 0.115 0.000 1.458 97 Y HN 0.521 nan 8.280 nan 0.000 0.600 98 Y N 0.270 120.670 120.300 0.166 0.000 2.286 98 Y HA 0.628 5.179 4.550 0.002 0.000 0.347 98 Y C -0.846 175.080 175.900 0.043 0.000 1.351 98 Y CA -1.519 56.619 58.100 0.063 0.000 1.640 98 Y CB -0.256 38.228 38.460 0.039 0.000 1.560 98 Y HN 0.226 nan 8.280 nan 0.000 0.574 99 L N 1.759 123.026 121.223 0.074 0.000 2.265 99 L HA 0.328 4.669 4.340 0.002 0.000 0.289 99 L C -0.381 176.492 176.870 0.005 0.000 1.033 99 L CA -0.285 54.544 54.840 -0.018 0.000 0.814 99 L CB 0.858 42.959 42.059 0.071 0.000 1.203 99 L HN 0.656 nan 8.230 nan 0.000 0.423 100 I N 3.354 123.835 120.570 -0.148 0.000 3.837 100 I HA 0.372 4.544 4.170 0.002 0.000 0.332 100 I C 0.905 176.998 176.117 -0.040 0.000 1.484 100 I CA -0.009 61.265 61.300 -0.045 0.000 1.223 100 I CB -0.361 37.569 38.000 -0.116 0.000 1.257 100 I HN 0.694 nan 8.210 nan 0.000 0.421 101 G N 0.051 108.830 108.800 -0.034 0.000 2.435 101 G HA2 0.236 4.197 3.960 0.002 0.000 0.296 101 G HA3 0.236 4.197 3.960 0.002 0.000 0.296 101 G C -1.285 173.604 174.900 -0.019 0.000 1.240 101 G CA -0.730 44.343 45.100 -0.045 0.000 0.872 101 G HN 0.073 nan 8.290 nan 0.000 0.480 102 E N 0.335 120.524 120.200 -0.018 0.000 2.390 102 E HA 0.137 4.488 4.350 0.002 0.000 0.261 102 E C 0.582 177.204 176.600 0.035 0.000 1.076 102 E CA -0.114 56.304 56.400 0.031 0.000 0.905 102 E CB 2.178 31.914 29.700 0.060 0.000 0.984 102 E HN 0.679 nan 8.360 nan 0.000 0.427 103 E N 2.616 122.869 120.200 0.088 0.000 2.251 103 E HA 0.005 4.356 4.350 0.002 0.000 0.194 103 E C 0.246 177.021 176.600 0.291 0.000 0.964 103 E CA 0.308 56.810 56.400 0.170 0.000 0.868 103 E CB 0.408 30.164 29.700 0.094 0.000 0.828 103 E HN 0.449 nan 8.360 nan 0.000 0.481 104 I N 2.193 122.849 120.570 0.143 0.000 2.412 104 I HA 0.302 4.474 4.170 0.002 0.000 0.296 104 I C -0.604 175.464 176.117 -0.082 0.000 0.987 104 I CA -0.763 60.569 61.300 0.054 0.000 1.180 104 I CB 1.800 39.771 38.000 -0.048 0.000 1.340 104 I HN 0.048 nan 8.210 nan 0.000 0.455 105 L N 6.919 128.108 121.223 -0.056 0.000 2.372 105 L HA 0.417 4.758 4.340 0.002 0.000 0.274 105 L C -1.286 175.704 176.870 0.199 0.000 0.988 105 L CA -0.745 54.147 54.840 0.087 0.000 0.833 105 L CB 1.176 43.378 42.059 0.238 0.000 1.236 105 L HN 0.421 nan 8.230 nan 0.000 0.410 106 Y N 1.687 122.184 120.300 0.329 0.000 2.336 106 Y HA 0.250 4.802 4.550 0.002 0.000 0.335 106 Y C 0.636 176.598 175.900 0.104 0.000 1.046 106 Y CA -0.437 57.776 58.100 0.188 0.000 1.198 106 Y CB 0.982 39.497 38.460 0.091 0.000 1.182 106 Y HN 0.524 nan 8.280 nan 0.000 0.502 107 c N 4.637 123.166 118.600 -0.118 0.000 2.452 107 c HA 0.563 5.135 4.570 0.002 0.000 0.379 107 c C -0.278 173.740 174.090 -0.120 0.000 1.275 107 c CA -0.286 55.702 56.329 -0.568 0.000 2.056 107 c CB -0.860 40.865 42.510 -1.309 0.000 2.506 107 c HN 0.953 nan 8.230 nan 0.000 0.560 108 E N 3.894 124.050 120.200 -0.073 0.000 2.367 108 E HA 0.407 4.759 4.350 0.002 0.000 0.273 108 E C -1.269 175.286 176.600 -0.075 0.000 0.903 108 E CA -0.858 55.547 56.400 0.008 0.000 0.764 108 E CB 1.370 31.080 29.700 0.017 0.000 1.252 108 E HN 0.499 nan 8.360 nan 0.000 0.446 109 L N 2.210 123.321 121.223 -0.186 0.000 2.439 109 L HA 0.408 4.749 4.340 0.002 0.000 0.269 109 L C -0.368 176.399 176.870 -0.172 0.000 1.179 109 L CA 0.510 55.158 54.840 -0.319 0.000 0.828 109 L CB 0.614 42.278 42.059 -0.659 0.000 1.106 109 L HN 0.625 nan 8.230 nan 0.000 0.467 110 K N 1.573 121.894 120.400 -0.133 0.000 2.512 110 K HA 0.623 4.945 4.320 0.002 0.000 0.263 110 K C 0.429 176.986 176.600 -0.072 0.000 0.966 110 K CA 0.111 56.353 56.287 -0.074 0.000 0.851 110 K CB 1.433 33.914 32.500 -0.032 0.000 1.395 110 K HN 0.714 nan 8.250 nan 0.000 0.440 111 G N 1.083 109.854 108.800 -0.050 0.000 2.698 111 G HA2 -0.343 3.619 3.960 0.002 0.000 0.346 111 G HA3 -0.343 3.619 3.960 0.002 0.000 0.346 111 G C 0.271 175.134 174.900 -0.060 0.000 1.287 111 G CA 0.831 45.907 45.100 -0.040 0.000 0.990 111 G HN 0.742 nan 8.290 nan 0.000 0.545 112 S N -0.820 114.852 115.700 -0.047 0.000 2.558 112 S HA 0.571 5.042 4.470 0.002 0.000 0.238 112 S C -0.777 173.796 174.600 -0.045 0.000 1.183 112 S CA 0.408 58.574 58.200 -0.056 0.000 1.185 112 S CB 0.088 63.276 63.200 -0.020 0.000 1.003 112 S HN 1.253 nan 8.310 nan 0.000 0.478 113 V N 1.736 121.613 119.914 -0.061 0.000 2.817 113 V HA 0.651 4.772 4.120 0.002 0.000 0.303 113 V C -0.343 175.724 176.094 -0.046 0.000 1.151 113 V CA -0.784 61.497 62.300 -0.031 0.000 0.929 113 V CB 1.781 33.603 31.823 -0.000 0.000 1.030 113 V HN 0.499 nan 8.190 nan 0.000 0.427 114 A N 7.455 130.259 122.820 -0.026 0.000 2.513 114 A HA 0.437 4.758 4.320 0.002 0.000 0.274 114 A C -0.069 177.469 177.584 -0.077 0.000 1.115 114 A CA 0.308 52.314 52.037 -0.052 0.000 0.792 114 A CB -0.636 18.375 19.000 0.018 0.000 1.053 114 A HN 0.555 nan 8.150 nan 0.000 0.515 115 I N 1.136 121.663 120.570 -0.071 0.000 2.783 115 I HA 0.439 4.611 4.170 0.002 0.000 0.312 115 I C 0.196 176.310 176.117 -0.005 0.000 0.988 115 I CA -1.025 60.294 61.300 0.032 0.000 1.182 115 I CB 1.045 39.081 38.000 0.060 0.000 1.368 115 I HN 0.768 nan 8.210 nan 0.000 0.511 116 W N 1.092 122.458 121.300 0.111 0.000 2.703 116 W HA 0.320 4.981 4.660 0.001 0.000 0.359 116 W C 1.395 177.986 176.519 0.119 0.000 1.168 116 W CA -0.423 56.998 57.345 0.126 0.000 1.177 116 W CB 0.534 30.068 29.460 0.123 0.000 1.434 116 W HN 0.324 nan 8.180 nan 0.000 0.618 117 S N 0.623 116.610 115.700 0.477 0.000 2.641 117 S HA 0.159 4.630 4.470 0.002 0.000 0.239 117 S C 0.811 175.542 174.600 0.218 0.000 0.972 117 S CA 1.247 59.642 58.200 0.326 0.000 0.954 117 S CB -0.698 62.722 63.200 0.365 0.000 0.767 117 S HN 0.775 nan 8.310 nan 0.000 0.539 118 G N 0.016 108.935 108.800 0.198 0.000 2.191 118 G HA2 0.089 4.051 3.960 0.002 0.000 0.090 118 G HA3 0.089 4.051 3.960 0.002 0.000 0.090 118 G C -1.093 173.847 174.900 0.067 0.000 1.980 118 G CA -0.520 44.647 45.100 0.113 0.000 1.116 118 G HN 0.150 nan 8.290 nan 0.000 0.313 119 K N 1.172 121.579 120.400 0.011 0.000 2.600 119 K HA 0.425 4.746 4.320 0.002 0.000 0.262 119 K C -2.793 173.726 176.600 -0.135 0.000 0.935 119 K CA -0.945 55.310 56.287 -0.054 0.000 0.866 119 K CB 2.617 35.089 32.500 -0.048 0.000 1.354 119 K HN 0.415 nan 8.250 nan 0.000 0.419 120 P HA 0.296 nan 4.420 nan 0.000 0.273 120 P C -2.404 174.601 177.300 -0.492 0.000 1.250 120 P CA -0.754 62.057 63.100 -0.481 0.000 0.793 120 P CB -0.050 31.319 31.700 -0.551 0.000 1.011 121 P HA 0.473 nan 4.420 nan 0.000 0.297 121 P C -0.294 176.764 177.300 -0.403 0.000 1.307 121 P CA -0.341 62.488 63.100 -0.452 0.000 0.773 121 P CB 1.161 32.615 31.700 -0.410 0.000 1.265 122 I N -1.687 118.718 120.570 -0.275 0.000 3.145 122 I HA 0.398 4.570 4.170 0.002 0.000 0.313 122 I C -0.162 175.822 176.117 -0.222 0.000 1.122 122 I CA -0.862 60.309 61.300 -0.216 0.000 0.987 122 I CB 2.154 40.054 38.000 -0.167 0.000 1.236 122 I HN 0.275 nan 8.210 nan 0.000 0.453 123 c N 0.813 119.299 118.600 -0.190 0.000 2.505 123 c HA 0.585 5.157 4.570 0.002 0.000 0.358 123 c C -0.415 173.530 174.090 -0.243 0.000 1.226 123 c CA -0.443 55.754 56.329 -0.220 0.000 1.900 123 c CB 1.638 44.071 42.510 -0.127 0.000 2.306 123 c HN 0.588 nan 8.230 nan 0.000 0.512 124 E N 1.532 121.568 120.200 -0.273 0.000 2.373 124 E HA 0.254 4.606 4.350 0.002 0.000 0.251 124 E C -1.104 175.407 176.600 -0.148 0.000 0.923 124 E CA -0.469 55.801 56.400 -0.218 0.000 0.798 124 E CB 1.375 30.802 29.700 -0.456 0.000 1.303 124 E HN 0.426 nan 8.360 nan 0.000 0.412 125 K N 1.770 122.018 120.400 -0.254 0.000 2.349 125 K HA 0.362 4.684 4.320 0.002 0.000 0.289 125 K C -0.600 175.705 176.600 -0.492 0.000 1.064 125 K CA -0.153 55.814 56.287 -0.533 0.000 0.947 125 K CB 0.535 32.842 32.500 -0.322 0.000 1.007 125 K HN 0.266 nan 8.250 nan 0.000 0.478 126 V N 0.000 119.430 119.914 -0.806 0.000 2.409 126 V HA 0.000 4.121 4.120 0.002 0.000 0.244 126 V CA 0.000 62.207 62.300 -0.155 0.000 1.235 126 V CB 0.000 31.906 31.823 0.139 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556