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 1jzn_1_D DATA FIRST_RESID 1 DATA SEQUENCE NNcPLDWLPM NGLcYKIFNQ LKTWEDAEMF cRKYKPGcHL ASFHRYGESL DATA SEQUENCE EIAEYISDYH KGQENVWIGL RDKKKDFSWE WTDRSCTDYL TWDKNQPDHY DATA SEQUENCE QNKEFcVELV SLTGYRLWND QVcESKDAFL cQcKF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.475 175.510 -0.059 0.000 1.280 1 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 1 N CB 0.000 38.468 38.487 -0.033 0.000 1.341 2 N N -0.159 118.506 118.700 -0.058 0.000 2.171 2 N HA 0.105 4.845 4.740 -0.000 0.000 0.184 2 N C -0.103 175.336 175.510 -0.118 0.000 1.021 2 N CA 0.951 53.968 53.050 -0.055 0.000 0.854 2 N CB 0.371 38.838 38.487 -0.034 0.000 0.994 2 N HN 0.204 nan 8.380 nan 0.000 0.426 3 c N 0.214 118.699 118.600 -0.191 0.000 2.848 3 c HA 0.510 5.080 4.570 -0.000 0.000 0.317 3 c C -2.306 171.541 174.090 -0.403 0.000 1.260 3 c CA -1.489 54.594 56.329 -0.411 0.000 1.656 3 c CB 1.540 43.892 42.510 -0.263 0.000 2.174 3 c HN 0.154 nan 8.230 nan 0.000 0.479 4 P HA 0.199 nan 4.420 nan 0.000 0.274 4 P C 0.834 178.081 177.300 -0.088 0.000 1.231 4 P CA -0.416 62.486 63.100 -0.329 0.000 0.790 4 P CB 0.386 31.840 31.700 -0.410 0.000 0.951 5 L N 2.327 123.532 121.223 -0.030 0.000 2.030 5 L HA -0.239 4.101 4.340 -0.000 0.000 0.222 5 L C 1.237 178.125 176.870 0.031 0.000 1.082 5 L CA 2.242 57.085 54.840 0.005 0.000 0.785 5 L CB -0.972 41.097 42.059 0.017 0.000 0.895 5 L HN 0.465 nan 8.230 nan 0.000 0.439 6 D N -2.908 117.545 120.400 0.089 0.000 2.352 6 D HA -0.062 4.578 4.640 -0.000 0.000 0.236 6 D C -0.382 175.842 176.300 -0.128 0.000 1.148 6 D CA -0.183 53.816 54.000 -0.001 0.000 0.844 6 D CB -0.572 40.218 40.800 -0.017 0.000 0.933 6 D HN 0.337 nan 8.370 nan 0.000 0.507 7 W N 0.447 121.611 121.300 -0.225 0.000 2.761 7 W HA 0.429 5.089 4.660 -0.000 0.000 0.340 7 W C -0.448 175.883 176.519 -0.314 0.000 1.072 7 W CA -1.204 55.989 57.345 -0.254 0.000 1.215 7 W CB 1.329 30.649 29.460 -0.234 0.000 1.420 7 W HN -0.198 nan 8.180 nan 0.000 0.519 8 L N 5.981 127.071 121.223 -0.221 0.000 2.278 8 L HA 0.547 4.887 4.340 -0.000 0.000 0.287 8 L C -2.478 174.380 176.870 -0.021 0.000 1.072 8 L CA -1.843 52.816 54.840 -0.302 0.000 0.819 8 L CB 0.417 42.050 42.059 -0.710 0.000 1.176 8 L HN 0.058 nan 8.230 nan 0.000 0.435 9 P HA 0.447 nan 4.420 nan 0.000 0.293 9 P C -1.251 176.079 177.300 0.049 0.000 1.300 9 P CA -0.386 62.734 63.100 0.034 0.000 0.792 9 P CB 1.223 32.917 31.700 -0.010 0.000 0.925 10 M N 2.955 122.635 119.600 0.132 0.000 2.284 10 M HA 0.344 4.824 4.480 -0.000 0.000 0.281 10 M C -0.953 175.424 176.300 0.128 0.000 1.083 10 M CA -0.268 55.090 55.300 0.097 0.000 0.965 10 M CB 1.270 33.880 32.600 0.016 0.000 1.717 10 M HN 0.186 nan 8.290 nan 0.000 0.479 11 N N 3.701 122.437 118.700 0.060 0.000 2.705 11 N HA -0.194 4.546 4.740 -0.000 0.000 0.255 11 N C 0.692 176.232 175.510 0.049 0.000 1.008 11 N CA 1.746 54.826 53.050 0.050 0.000 0.742 11 N CB -1.331 37.189 38.487 0.056 0.000 0.906 11 N HN 1.282 nan 8.380 nan 0.000 0.541 12 G N -1.833 106.988 108.800 0.034 0.000 2.245 12 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 12 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 12 G C 0.165 175.070 174.900 0.008 0.000 0.985 12 G CA 0.853 45.964 45.100 0.017 0.000 0.625 12 G HN 0.456 nan 8.290 nan 0.000 0.536 13 L N -0.463 120.770 121.223 0.017 0.000 2.335 13 L HA 0.763 5.103 4.340 -0.000 0.000 0.268 13 L C 0.230 177.051 176.870 -0.082 0.000 1.016 13 L CA -1.186 53.605 54.840 -0.082 0.000 0.805 13 L CB 2.021 43.948 42.059 -0.219 0.000 1.311 13 L HN 0.199 nan 8.230 nan 0.000 0.456 14 c N -0.097 118.398 118.600 -0.176 0.000 2.441 14 c HA 0.627 5.197 4.570 -0.000 0.000 0.318 14 c C -0.871 173.274 174.090 0.093 0.000 1.222 14 c CA -0.970 55.395 56.329 0.060 0.000 1.474 14 c CB 0.697 43.283 42.510 0.126 0.000 2.125 14 c HN 0.420 nan 8.230 nan 0.000 0.479 15 Y N 1.161 121.641 120.300 0.300 0.000 2.446 15 Y HA 0.700 5.250 4.550 -0.000 0.000 0.345 15 Y C 0.097 175.861 175.900 -0.226 0.000 0.984 15 Y CA -0.697 57.475 58.100 0.119 0.000 1.058 15 Y CB 1.445 39.844 38.460 -0.102 0.000 1.220 15 Y HN 0.595 nan 8.280 nan 0.000 0.455 16 K N 3.177 123.403 120.400 -0.289 0.000 2.535 16 K HA 0.586 4.906 4.320 -0.000 0.000 0.251 16 K C -1.835 174.557 176.600 -0.347 0.000 0.942 16 K CA -0.779 55.116 56.287 -0.654 0.000 0.798 16 K CB 1.321 32.693 32.500 -1.880 0.000 1.267 16 K HN 0.638 nan 8.250 nan 0.000 0.434 17 I N 1.017 121.426 120.570 -0.269 0.000 2.472 17 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 17 I C -0.741 174.992 176.117 -0.640 0.000 1.016 17 I CA -0.131 60.951 61.300 -0.364 0.000 1.348 17 I CB 0.173 37.909 38.000 -0.439 0.000 1.417 17 I HN 0.296 nan 8.210 nan 0.000 0.521 18 F N 3.817 123.325 119.950 -0.736 0.000 2.458 18 F HA 0.468 4.995 4.527 -0.000 0.000 0.336 18 F C 1.359 176.744 175.800 -0.692 0.000 1.114 18 F CA -0.448 57.069 58.000 -0.805 0.000 0.987 18 F CB 1.319 39.515 39.000 -1.340 0.000 1.130 18 F HN 0.458 nan 8.300 nan 0.000 0.458 19 N N 1.272 119.821 118.700 -0.252 0.000 2.457 19 N HA -0.053 4.687 4.740 -0.000 0.000 0.180 19 N C 0.165 175.654 175.510 -0.035 0.000 1.050 19 N CA 0.293 53.278 53.050 -0.108 0.000 0.906 19 N CB 0.049 38.542 38.487 0.010 0.000 0.968 19 N HN 0.609 nan 8.380 nan 0.000 0.445 20 Q N 0.712 120.498 119.800 -0.023 0.000 2.395 20 Q HA 0.216 4.556 4.340 -0.000 0.000 0.271 20 Q C -0.100 176.001 176.000 0.167 0.000 1.026 20 Q CA 0.411 56.260 55.803 0.077 0.000 0.900 20 Q CB 0.657 29.449 28.738 0.089 0.000 1.266 20 Q HN 0.202 nan 8.270 nan 0.000 0.430 21 L N 2.378 123.689 121.223 0.147 0.000 2.289 21 L HA 0.542 4.882 4.340 -0.000 0.000 0.285 21 L C 0.054 177.028 176.870 0.174 0.000 1.049 21 L CA -0.378 54.562 54.840 0.168 0.000 0.804 21 L CB 0.824 42.950 42.059 0.111 0.000 1.195 21 L HN 0.480 nan 8.230 nan 0.000 0.428 22 K N 0.498 121.038 120.400 0.233 0.000 2.548 22 K HA 0.447 4.767 4.320 -0.000 0.000 0.282 22 K C -0.661 176.138 176.600 0.332 0.000 1.006 22 K CA -0.922 55.462 56.287 0.163 0.000 0.892 22 K CB 2.093 34.559 32.500 -0.057 0.000 1.499 22 K HN 0.648 nan 8.250 nan 0.000 0.433 23 T N -2.537 112.141 114.554 0.207 0.000 2.766 23 T HA 0.028 4.378 4.350 -0.000 0.000 0.295 23 T C 0.861 175.548 174.700 -0.021 0.000 1.024 23 T CA -0.333 61.918 62.100 0.251 0.000 1.018 23 T CB 0.510 69.449 68.868 0.118 0.000 1.002 23 T HN 0.776 nan 8.240 nan 0.000 0.532 24 W N 0.815 121.724 121.300 -0.652 0.000 2.355 24 W HA -0.067 4.593 4.660 -0.000 0.000 0.309 24 W C 2.464 178.663 176.519 -0.533 0.000 1.206 24 W CA 1.634 58.243 57.345 -1.227 0.000 1.284 24 W CB -0.213 28.394 29.460 -1.422 0.000 1.145 24 W HN 0.993 nan 8.180 nan 0.000 0.502 25 E N -0.166 119.976 120.200 -0.098 0.000 2.051 25 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 25 E C 1.717 178.159 176.600 -0.264 0.000 0.991 25 E CA 1.767 58.089 56.400 -0.129 0.000 0.799 25 E CB -0.229 29.505 29.700 0.057 0.000 0.748 25 E HN 0.150 nan 8.360 nan 0.000 0.449 26 D N -0.288 119.990 120.400 -0.203 0.000 2.178 26 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 26 D C 1.642 177.732 176.300 -0.350 0.000 0.974 26 D CA 1.080 54.962 54.000 -0.197 0.000 0.841 26 D CB -0.158 40.572 40.800 -0.116 0.000 0.953 26 D HN 0.245 nan 8.370 nan 0.000 0.478 27 A N 0.736 123.237 122.820 -0.532 0.000 1.929 27 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 27 A C 2.109 179.319 177.584 -0.623 0.000 1.176 27 A CA 1.037 52.556 52.037 -0.864 0.000 0.628 27 A CB -0.209 18.329 19.000 -0.770 0.000 0.816 27 A HN -0.016 nan 8.150 nan 0.000 0.444 28 E N -0.514 119.308 120.200 -0.630 0.000 2.047 28 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 28 E C 2.080 178.517 176.600 -0.271 0.000 0.987 28 E CA 0.931 57.038 56.400 -0.489 0.000 0.799 28 E CB -0.310 28.967 29.700 -0.704 0.000 0.752 28 E HN 0.479 nan 8.360 nan 0.000 0.449 29 M N -0.413 119.045 119.600 -0.238 0.000 2.117 29 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 29 M C 2.281 178.505 176.300 -0.126 0.000 1.065 29 M CA 1.000 56.212 55.300 -0.148 0.000 1.114 29 M CB -0.823 31.712 32.600 -0.109 0.000 1.361 29 M HN 0.079 nan 8.290 nan 0.000 0.408 30 F N 0.465 120.254 119.950 -0.269 0.000 2.095 30 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 30 F C 2.506 178.210 175.800 -0.160 0.000 1.104 30 F CA 1.745 59.608 58.000 -0.227 0.000 1.232 30 F CB -0.528 38.253 39.000 -0.364 0.000 0.987 30 F HN 0.149 nan 8.300 nan 0.000 0.475 31 c N 1.174 119.766 118.600 -0.013 0.000 2.413 31 c HA -0.179 4.391 4.570 -0.000 0.000 0.277 31 c C 2.819 176.837 174.090 -0.120 0.000 1.228 31 c CA 1.248 57.569 56.329 -0.014 0.000 1.731 31 c CB -1.326 41.216 42.510 0.052 0.000 2.042 31 c HN 0.450 nan 8.230 nan 0.000 0.468 32 R N 0.821 121.207 120.500 -0.189 0.000 2.091 32 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 32 R C 1.866 178.040 176.300 -0.210 0.000 1.136 32 R CA 1.079 57.028 56.100 -0.251 0.000 0.959 32 R CB -0.257 29.906 30.300 -0.229 0.000 0.856 32 R HN 0.502 nan 8.270 nan 0.000 0.437 33 K N -0.176 120.095 120.400 -0.216 0.000 2.444 33 K HA -0.055 4.265 4.320 -0.000 0.000 0.193 33 K C 1.403 177.836 176.600 -0.278 0.000 1.024 33 K CA 0.361 56.513 56.287 -0.226 0.000 1.077 33 K CB -0.005 32.370 32.500 -0.209 0.000 0.833 33 K HN 0.306 nan 8.250 nan 0.000 0.517 34 Y N 1.443 121.483 120.300 -0.433 0.000 2.220 34 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 34 Y C 0.650 176.421 175.900 -0.216 0.000 1.129 34 Y CA 1.228 59.085 58.100 -0.405 0.000 1.161 34 Y CB 0.545 38.794 38.460 -0.351 0.000 0.997 34 Y HN -0.182 nan 8.280 nan 0.000 0.522 35 K N 0.373 120.659 120.400 -0.191 0.000 2.598 35 K HA 0.222 4.542 4.320 -0.000 0.000 0.271 35 K C -3.256 173.197 176.600 -0.246 0.000 0.947 35 K CA -1.887 54.233 56.287 -0.278 0.000 0.854 35 K CB 1.855 34.158 32.500 -0.328 0.000 1.401 35 K HN -0.226 nan 8.250 nan 0.000 0.415 36 P HA 0.099 nan 4.420 nan 0.000 0.262 36 P C 0.246 177.403 177.300 -0.239 0.000 1.199 36 P CA 0.938 63.911 63.100 -0.212 0.000 0.763 36 P CB 0.172 31.769 31.700 -0.172 0.000 0.790 37 G N 1.759 110.429 108.800 -0.216 0.000 2.215 37 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.198 37 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.198 37 G C -0.262 174.515 174.900 -0.205 0.000 1.047 37 G CA -0.532 44.453 45.100 -0.191 0.000 0.747 37 G HN 0.674 nan 8.290 nan 0.000 0.495 38 c N 0.279 118.720 118.600 -0.266 0.000 2.802 38 c HA 1.001 5.571 4.570 -0.000 0.000 0.307 38 c C 0.005 173.860 174.090 -0.391 0.000 1.222 38 c CA -0.897 55.317 56.329 -0.191 0.000 1.580 38 c CB 1.863 44.334 42.510 -0.066 0.000 2.119 38 c HN 0.590 nan 8.230 nan 0.000 0.479 39 H N -0.274 118.813 119.070 0.027 0.000 2.960 39 H HA 0.454 5.010 4.556 -0.000 0.000 0.323 39 H C -0.892 174.486 175.328 0.082 0.000 1.326 39 H CA -0.560 55.508 56.048 0.035 0.000 1.124 39 H CB 1.118 30.913 29.762 0.055 0.000 1.853 39 H HN 0.444 nan 8.280 nan 0.000 0.536 40 L N 1.069 122.424 121.223 0.219 0.000 2.467 40 L HA 0.223 4.563 4.340 -0.000 0.000 0.270 40 L C 0.957 177.994 176.870 0.279 0.000 1.205 40 L CA -0.331 54.645 54.840 0.227 0.000 0.828 40 L CB 0.373 42.517 42.059 0.142 0.000 1.101 40 L HN 0.639 nan 8.230 nan 0.000 0.479 41 A N 2.223 125.221 122.820 0.297 0.000 2.445 41 A HA 0.375 4.695 4.320 -0.000 0.000 0.242 41 A C 0.152 177.763 177.584 0.045 0.000 1.075 41 A CA -0.072 52.095 52.037 0.218 0.000 0.777 41 A CB 0.239 19.380 19.000 0.234 0.000 1.013 41 A HN 0.720 nan 8.150 nan 0.000 0.493 42 S N 0.616 116.108 115.700 -0.346 0.000 2.532 42 S HA 0.826 5.296 4.470 -0.000 0.000 0.301 42 S C -0.909 173.046 174.600 -1.076 0.000 1.083 42 S CA -0.571 56.827 58.200 -1.336 0.000 1.025 42 S CB 0.911 63.346 63.200 -1.274 0.000 1.056 42 S HN 0.412 nan 8.310 nan 0.000 0.494 43 F N 1.518 120.676 119.950 -1.319 0.000 2.495 43 F HA 0.514 5.041 4.527 -0.000 0.000 0.327 43 F C 1.116 176.656 175.800 -0.432 0.000 1.103 43 F CA -0.816 56.941 58.000 -0.406 0.000 0.949 43 F CB 1.781 41.014 39.000 0.389 0.000 1.142 43 F HN 0.735 nan 8.300 nan 0.000 0.457 44 H N 1.805 121.046 119.070 0.285 0.000 3.398 44 H HA 0.247 4.803 4.556 -0.000 0.000 0.260 44 H C -0.193 175.053 175.328 -0.137 0.000 1.189 44 H CA 0.024 56.194 56.048 0.203 0.000 1.145 44 H CB 0.870 30.696 29.762 0.107 0.000 1.599 44 H HN 0.585 nan 8.280 nan 0.000 0.615 45 R N -1.031 119.203 120.500 -0.443 0.000 2.664 45 R HA 0.065 4.405 4.340 -0.000 0.000 0.266 45 R C -0.523 175.395 176.300 -0.637 0.000 1.046 45 R CA -0.717 55.037 56.100 -0.578 0.000 0.885 45 R CB 0.515 30.716 30.300 -0.165 0.000 1.254 45 R HN -0.154 nan 8.270 nan 0.000 0.465 46 Y N 2.040 122.013 120.300 -0.546 0.000 2.181 46 Y HA -0.019 4.531 4.550 -0.000 0.000 0.288 46 Y C 2.108 177.975 175.900 -0.054 0.000 1.146 46 Y CA 2.808 60.800 58.100 -0.179 0.000 1.164 46 Y CB -0.526 37.912 38.460 -0.037 0.000 0.982 46 Y HN 0.931 nan 8.280 nan 0.000 0.515 47 G N -0.515 108.251 108.800 -0.057 0.000 2.450 47 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 47 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 47 G C 1.570 176.402 174.900 -0.112 0.000 1.130 47 G CA 1.032 46.072 45.100 -0.101 0.000 0.760 47 G HN 0.492 nan 8.290 nan 0.000 0.557 48 E N 0.178 120.323 120.200 -0.091 0.000 2.047 48 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 48 E C 2.893 179.518 176.600 0.041 0.000 0.987 48 E CA 0.997 57.343 56.400 -0.091 0.000 0.799 48 E CB -0.094 29.538 29.700 -0.115 0.000 0.752 48 E HN 0.349 nan 8.360 nan 0.000 0.449 49 S N 0.607 116.422 115.700 0.190 0.000 2.370 49 S HA -0.134 4.336 4.470 -0.000 0.000 0.226 49 S C 1.941 176.588 174.600 0.078 0.000 1.033 49 S CA 0.901 59.286 58.200 0.308 0.000 1.011 49 S CB -0.126 63.214 63.200 0.235 0.000 0.852 49 S HN 0.180 nan 8.310 nan 0.000 0.457 50 L N 0.724 121.862 121.223 -0.141 0.000 2.072 50 L HA -0.031 4.309 4.340 -0.000 0.000 0.205 50 L C 2.636 179.483 176.870 -0.038 0.000 1.079 50 L CA 1.179 55.932 54.840 -0.145 0.000 0.752 50 L CB -0.530 41.356 42.059 -0.288 0.000 0.906 50 L HN 0.240 nan 8.230 nan 0.000 0.436 51 E N 0.925 121.097 120.200 -0.046 0.000 2.106 51 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 51 E C 2.101 178.716 176.600 0.026 0.000 0.984 51 E CA 1.276 57.662 56.400 -0.023 0.000 0.806 51 E CB -0.023 29.636 29.700 -0.068 0.000 0.750 51 E HN 0.230 nan 8.360 nan 0.000 0.458 52 I N 0.781 121.370 120.570 0.031 0.000 2.202 52 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 52 I C 2.335 178.565 176.117 0.188 0.000 1.091 52 I CA 1.310 62.675 61.300 0.108 0.000 1.368 52 I CB -1.594 36.496 38.000 0.150 0.000 1.058 52 I HN 0.204 nan 8.210 nan 0.000 0.410 53 A N 0.386 123.314 122.820 0.180 0.000 1.892 53 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 53 A C 2.368 180.036 177.584 0.141 0.000 1.188 53 A CA 2.133 54.282 52.037 0.187 0.000 0.631 53 A CB -0.793 18.308 19.000 0.169 0.000 0.822 53 A HN 0.525 nan 8.150 nan 0.000 0.447 54 E N -1.588 118.681 120.200 0.115 0.000 2.077 54 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 54 E C 1.858 178.534 176.600 0.127 0.000 0.989 54 E CA 1.411 57.874 56.400 0.105 0.000 0.800 54 E CB -0.342 29.409 29.700 0.085 0.000 0.746 54 E HN 0.771 nan 8.360 nan 0.000 0.452 55 Y N 0.927 121.245 120.300 0.030 0.000 2.128 55 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 55 Y C 1.961 177.895 175.900 0.056 0.000 1.154 55 Y CA 1.938 60.060 58.100 0.036 0.000 1.149 55 Y CB -0.121 38.291 38.460 -0.081 0.000 0.976 55 Y HN 0.021 nan 8.280 nan 0.000 0.505 56 I N -0.238 120.104 120.570 -0.379 0.000 2.252 56 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 56 I C 2.416 178.326 176.117 -0.345 0.000 1.102 56 I CA 1.434 62.398 61.300 -0.561 0.000 1.385 56 I CB -0.511 37.114 38.000 -0.626 0.000 1.064 56 I HN 0.193 nan 8.210 nan 0.000 0.414 57 S N 0.471 116.093 115.700 -0.130 0.000 2.382 57 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 57 S C 1.520 176.095 174.600 -0.041 0.000 1.027 57 S CA 1.414 59.627 58.200 0.021 0.000 0.991 57 S CB -0.271 62.999 63.200 0.116 0.000 0.823 57 S HN 0.453 nan 8.310 nan 0.000 0.469 58 D N -0.313 120.060 120.400 -0.045 0.000 2.213 58 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 58 D C 0.957 177.086 176.300 -0.286 0.000 0.961 58 D CA 0.939 54.873 54.000 -0.109 0.000 0.853 58 D CB -0.084 40.708 40.800 -0.013 0.000 0.967 58 D HN 0.448 nan 8.370 nan 0.000 0.496 59 Y N -0.973 119.159 120.300 -0.280 0.000 2.449 59 Y HA 0.132 4.682 4.550 -0.000 0.000 0.254 59 Y C 0.357 176.108 175.900 -0.250 0.000 1.140 59 Y CA -0.242 57.683 58.100 -0.292 0.000 1.272 59 Y CB 0.241 38.442 38.460 -0.432 0.000 1.114 59 Y HN -0.077 nan 8.280 nan 0.000 0.525 60 H N 0.843 119.763 119.070 -0.251 0.000 2.539 60 H HA 0.479 5.035 4.556 -0.000 0.000 0.332 60 H C -1.048 174.186 175.328 -0.156 0.000 1.031 60 H CA -1.579 54.323 56.048 -0.243 0.000 1.206 60 H CB 0.611 30.156 29.762 -0.362 0.000 1.446 60 H HN -0.154 nan 8.280 nan 0.000 0.496 61 K N 3.458 123.535 120.400 -0.538 0.000 2.201 61 K HA 0.709 5.029 4.320 -0.000 0.000 0.278 61 K C 0.232 176.437 176.600 -0.659 0.000 1.027 61 K CA -0.237 55.775 56.287 -0.459 0.000 0.909 61 K CB 0.952 33.310 32.500 -0.238 0.000 1.062 61 K HN 0.976 nan 8.250 nan 0.000 0.465 62 G N 1.169 109.725 108.800 -0.408 0.000 2.423 62 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.684 62 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.684 62 G C -0.791 174.048 174.900 -0.102 0.000 1.309 62 G CA -0.824 44.130 45.100 -0.244 0.000 0.950 62 G HN 0.380 nan 8.290 nan 0.000 0.587 63 Q N -0.250 119.558 119.800 0.012 0.000 2.179 63 Q HA 0.186 4.526 4.340 -0.000 0.000 0.213 63 Q C 0.385 176.455 176.000 0.116 0.000 0.833 63 Q CA 0.225 56.065 55.803 0.062 0.000 0.990 63 Q CB 0.817 29.552 28.738 -0.007 0.000 1.132 63 Q HN 0.710 nan 8.270 nan 0.000 0.493 64 E N 1.549 121.873 120.200 0.206 0.000 2.392 64 E HA 0.047 4.397 4.350 -0.000 0.000 0.264 64 E C 0.050 176.766 176.600 0.194 0.000 1.024 64 E CA 0.102 56.600 56.400 0.164 0.000 0.903 64 E CB 0.470 30.270 29.700 0.168 0.000 0.963 64 E HN 0.034 nan 8.360 nan 0.000 0.432 65 N N 0.730 119.446 118.700 0.026 0.000 2.424 65 N HA 0.208 4.948 4.740 -0.000 0.000 0.257 65 N C -0.873 174.597 175.510 -0.067 0.000 1.250 65 N CA -0.275 52.775 53.050 0.001 0.000 0.946 65 N CB 0.977 39.376 38.487 -0.147 0.000 1.175 65 N HN 0.110 nan 8.380 nan 0.000 0.477 66 V N 1.325 121.243 119.914 0.007 0.000 2.409 66 V HA 0.257 4.377 4.120 -0.000 0.000 0.291 66 V C -0.396 175.773 176.094 0.125 0.000 1.020 66 V CA -0.842 61.457 62.300 -0.000 0.000 0.848 66 V CB 0.604 32.434 31.823 0.011 0.000 0.990 66 V HN 0.554 nan 8.190 nan 0.000 0.430 67 W N 5.646 127.076 121.300 0.217 0.000 2.181 67 W HA 0.534 5.194 4.660 -0.000 0.000 0.335 67 W C 0.397 177.081 176.519 0.275 0.000 1.310 67 W CA -0.367 57.146 57.345 0.279 0.000 1.226 67 W CB 0.652 30.289 29.460 0.295 0.000 1.155 67 W HN 0.565 nan 8.180 nan 0.000 0.565 68 I N -0.587 120.350 120.570 0.612 0.000 3.206 68 I HA 0.721 4.891 4.170 -0.000 0.000 0.313 68 I C 1.064 177.545 176.117 0.608 0.000 1.103 68 I CA -1.201 60.396 61.300 0.496 0.000 0.985 68 I CB 1.457 39.664 38.000 0.344 0.000 1.240 68 I HN 0.531 nan 8.210 nan 0.000 0.464 69 G N 1.534 110.719 108.800 0.642 0.000 2.776 69 G HA2 0.105 4.065 3.960 -0.000 0.000 0.209 69 G HA3 0.105 4.065 3.960 -0.000 0.000 0.209 69 G C 0.223 175.572 174.900 0.747 0.000 1.145 69 G CA 0.120 45.659 45.100 0.732 0.000 0.791 69 G HN 0.370 nan 8.290 nan 0.000 0.530 70 L N 0.872 122.296 121.223 0.335 0.000 2.349 70 L HA 0.616 4.956 4.340 -0.000 0.000 0.275 70 L C 0.309 177.151 176.870 -0.047 0.000 1.115 70 L CA -0.589 54.079 54.840 -0.287 0.000 0.820 70 L CB 0.929 42.384 42.059 -1.007 0.000 1.135 70 L HN 0.248 nan 8.230 nan 0.000 0.445 71 R N 2.622 123.141 120.500 0.033 0.000 2.716 71 R HA 0.323 4.663 4.340 -0.000 0.000 0.271 71 R C -1.892 174.443 176.300 0.059 0.000 1.028 71 R CA -0.664 55.429 56.100 -0.013 0.000 0.883 71 R CB 1.402 31.344 30.300 -0.596 0.000 1.250 71 R HN 0.572 nan 8.270 nan 0.000 0.465 72 D N 1.474 121.788 120.400 -0.142 0.000 2.432 72 D HA 0.236 4.876 4.640 -0.000 0.000 0.265 72 D C 0.422 176.510 176.300 -0.353 0.000 1.160 72 D CA -0.325 53.390 54.000 -0.475 0.000 0.911 72 D CB 1.282 41.391 40.800 -1.153 0.000 1.052 72 D HN 0.569 nan 8.370 nan 0.000 0.508 73 K N 1.858 122.090 120.400 -0.280 0.000 2.103 73 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 73 K C 1.263 177.677 176.600 -0.309 0.000 1.052 73 K CA 0.774 56.895 56.287 -0.277 0.000 0.945 73 K CB 0.289 32.694 32.500 -0.159 0.000 0.722 73 K HN 0.150 nan 8.250 nan 0.000 0.443 74 K N 0.834 121.086 120.400 -0.247 0.000 2.504 74 K HA -0.024 4.296 4.320 -0.000 0.000 0.195 74 K C -0.290 176.169 176.600 -0.236 0.000 1.036 74 K CA 0.554 56.718 56.287 -0.203 0.000 0.984 74 K CB 0.099 32.517 32.500 -0.137 0.000 0.788 74 K HN 0.118 nan 8.250 nan 0.000 0.488 75 K N 1.669 121.862 120.400 -0.344 0.000 3.150 75 K HA -0.151 4.169 4.320 -0.000 0.000 0.267 75 K C -0.793 175.864 176.600 0.096 0.000 1.028 75 K CA 1.074 57.191 56.287 -0.283 0.000 0.753 75 K CB -1.564 30.593 32.500 -0.571 0.000 1.288 75 K HN 0.454 nan 8.250 nan 0.000 0.473 76 D N -0.535 119.901 120.400 0.060 0.000 3.118 76 D HA 0.089 4.729 4.640 -0.000 0.000 0.352 76 D C -0.185 176.239 176.300 0.206 0.000 1.498 76 D CA -0.680 53.431 54.000 0.184 0.000 0.759 76 D CB -0.574 40.265 40.800 0.065 0.000 1.251 76 D HN 0.110 nan 8.370 nan 0.000 0.504 77 F N 0.832 120.565 119.950 -0.362 0.000 3.080 77 F HA -0.217 4.310 4.527 -0.000 0.000 0.292 77 F C 0.035 175.508 175.800 -0.545 0.000 0.891 77 F CA 0.763 58.437 58.000 -0.543 0.000 1.086 77 F CB -2.640 36.224 39.000 -0.227 0.000 1.095 77 F HN 0.180 nan 8.300 nan 0.000 0.633 78 S N -1.553 113.849 115.700 -0.497 0.000 2.328 78 S HA 0.521 4.991 4.470 -0.000 0.000 0.204 78 S C -0.573 173.816 174.600 -0.352 0.000 1.475 78 S CA -0.737 57.306 58.200 -0.261 0.000 1.148 78 S CB -0.142 62.979 63.200 -0.131 0.000 1.077 78 S HN 0.296 nan 8.310 nan 0.000 0.479 79 W N 2.060 123.399 121.300 0.065 0.000 2.304 79 W HA 0.490 5.150 4.660 0.000 0.000 0.313 79 W C 0.507 176.940 176.519 -0.144 0.000 1.323 79 W CA -0.394 56.931 57.345 -0.034 0.000 1.223 79 W CB 0.278 29.756 29.460 0.031 0.000 1.237 79 W HN 0.481 nan 8.180 nan 0.000 0.535 80 E N 1.611 121.808 120.200 -0.006 0.000 2.317 80 E HA 0.364 4.714 4.350 -0.000 0.000 0.270 80 E C -1.379 175.193 176.600 -0.048 0.000 0.885 80 E CA -1.012 55.361 56.400 -0.045 0.000 0.760 80 E CB 1.453 31.179 29.700 0.043 0.000 1.227 80 E HN 0.327 nan 8.360 nan 0.000 0.434 81 W N 1.406 122.819 121.300 0.189 0.000 2.261 81 W HA 0.139 4.799 4.660 -0.000 0.000 0.323 81 W C 1.560 178.143 176.519 0.106 0.000 1.243 81 W CA -0.277 57.170 57.345 0.169 0.000 1.210 81 W CB 0.999 30.565 29.460 0.177 0.000 1.149 81 W HN 0.668 nan 8.180 nan 0.000 0.562 82 T N -2.622 112.159 114.554 0.378 0.000 2.962 82 T HA -0.249 4.101 4.350 -0.000 0.000 0.270 82 T C 1.036 175.570 174.700 -0.278 0.000 1.088 82 T CA 1.537 63.725 62.100 0.146 0.000 1.127 82 T CB -0.211 68.789 68.868 0.219 0.000 0.883 82 T HN 0.536 nan 8.240 nan 0.000 0.493 83 D N 1.190 121.432 120.400 -0.264 0.000 2.349 83 D HA -0.012 4.628 4.640 -0.000 0.000 0.224 83 D C 0.966 177.190 176.300 -0.127 0.000 1.029 83 D CA -0.199 53.495 54.000 -0.509 0.000 0.879 83 D CB -0.550 40.137 40.800 -0.188 0.000 0.906 83 D HN 0.469 nan 8.370 nan 0.000 0.528 84 R N -0.635 119.886 120.500 0.035 0.000 3.951 84 R HA -0.148 4.192 4.340 -0.000 0.000 0.352 84 R C -0.027 176.367 176.300 0.156 0.000 1.178 84 R CA 0.830 56.992 56.100 0.104 0.000 0.949 84 R CB -2.623 27.705 30.300 0.047 0.000 1.452 84 R HN 0.489 nan 8.270 nan 0.000 0.540 85 S N -1.312 114.528 115.700 0.234 0.000 2.645 85 S HA 0.420 4.890 4.470 -0.000 0.000 0.266 85 S C 0.794 175.631 174.600 0.396 0.000 1.258 85 S CA -0.931 57.401 58.200 0.220 0.000 0.990 85 S CB 1.841 65.140 63.200 0.164 0.000 0.967 85 S HN 0.293 nan 8.310 nan 0.000 0.556 86 C N 1.430 120.899 119.300 0.282 0.000 2.652 86 C HA 0.394 4.854 4.460 -0.000 0.000 0.412 86 C C 1.177 176.541 174.990 0.624 0.000 1.294 86 C CA -0.092 59.137 59.018 0.352 0.000 2.127 86 C CB -0.112 27.754 27.740 0.209 0.000 2.691 86 C HN 0.908 nan 8.230 nan 0.000 0.615 87 T N 3.497 118.354 114.554 0.507 0.000 3.855 87 T HA 0.088 4.438 4.350 -0.000 0.000 0.306 87 T C 0.534 175.509 174.700 0.458 0.000 1.575 87 T CA 0.044 62.464 62.100 0.533 0.000 1.214 87 T CB -0.575 68.467 68.868 0.291 0.000 1.262 87 T HN 0.825 nan 8.240 nan 0.000 0.883 88 D N 0.638 121.359 120.400 0.534 0.000 2.427 88 D HA 0.084 4.724 4.640 -0.000 0.000 0.224 88 D C -0.088 176.510 176.300 0.497 0.000 1.157 88 D CA -0.450 53.801 54.000 0.418 0.000 0.828 88 D CB -0.063 40.936 40.800 0.332 0.000 0.974 88 D HN 0.470 nan 8.370 nan 0.000 0.498 89 Y N -0.378 120.151 120.300 0.382 0.000 2.521 89 Y HA 0.476 5.026 4.550 -0.000 0.000 0.326 89 Y C -2.441 173.636 175.900 0.295 0.000 1.176 89 Y CA -1.134 57.147 58.100 0.303 0.000 1.079 89 Y CB 0.751 39.408 38.460 0.328 0.000 1.341 89 Y HN -0.081 nan 8.280 nan 0.000 0.456 90 L N 3.678 124.404 121.223 -0.827 0.000 2.479 90 L HA 0.790 5.130 4.340 -0.000 0.000 0.255 90 L C -0.955 174.997 176.870 -1.529 0.000 1.026 90 L CA -0.924 53.274 54.840 -1.070 0.000 0.842 90 L CB 2.951 44.810 42.059 -0.333 0.000 1.444 90 L HN 0.753 nan 8.230 nan 0.000 0.409 91 T N -0.722 112.686 114.554 -1.911 0.000 3.824 91 T HA 0.169 4.519 4.350 -0.000 0.000 0.232 91 T C -1.093 172.955 174.700 -1.088 0.000 0.927 91 T CA -0.531 60.794 62.100 -1.293 0.000 1.620 91 T CB -0.141 68.011 68.868 -1.193 0.000 0.762 91 T HN 0.312 nan 8.240 nan 0.000 0.619 92 W N 1.660 122.653 121.300 -0.513 0.000 2.150 92 W HA 0.436 5.096 4.660 -0.000 0.000 0.341 92 W C 0.914 177.323 176.519 -0.183 0.000 1.276 92 W CA -0.136 57.060 57.345 -0.247 0.000 1.238 92 W CB 0.400 29.763 29.460 -0.161 0.000 1.128 92 W HN 0.307 nan 8.180 nan 0.000 0.581 93 D N 1.434 121.941 120.400 0.179 0.000 2.380 93 D HA -0.018 4.622 4.640 -0.000 0.000 0.254 93 D C -0.237 176.098 176.300 0.059 0.000 1.288 93 D CA -0.220 53.823 54.000 0.072 0.000 1.008 93 D CB 0.537 41.376 40.800 0.064 0.000 1.099 93 D HN 0.185 nan 8.370 nan 0.000 0.537 94 K N 1.186 121.595 120.400 0.016 0.000 2.436 94 K HA -0.047 4.273 4.320 -0.000 0.000 0.282 94 K C -0.339 176.252 176.600 -0.015 0.000 1.044 94 K CA 0.350 56.636 56.287 -0.003 0.000 1.028 94 K CB -0.459 32.032 32.500 -0.015 0.000 0.919 94 K HN 0.544 nan 8.250 nan 0.000 0.474 95 N N 2.487 121.173 118.700 -0.023 0.000 2.869 95 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 95 N C -1.101 174.371 175.510 -0.062 0.000 1.104 95 N CA 0.329 53.353 53.050 -0.044 0.000 0.760 95 N CB -0.369 38.086 38.487 -0.053 0.000 1.108 95 N HN 0.644 nan 8.380 nan 0.000 0.555 96 Q N -0.057 119.704 119.800 -0.064 0.000 2.413 96 Q HA 0.529 4.869 4.340 -0.000 0.000 0.276 96 Q C -2.490 173.211 176.000 -0.499 0.000 1.099 96 Q CA -1.461 54.247 55.803 -0.159 0.000 0.814 96 Q CB 2.102 30.876 28.738 0.060 0.000 1.379 96 Q HN 0.030 nan 8.270 nan 0.000 0.436 97 P HA 0.157 nan 4.420 nan 0.000 0.281 97 P C -0.337 176.842 177.300 -0.202 0.000 1.249 97 P CA -0.126 62.499 63.100 -0.793 0.000 0.810 97 P CB 1.027 31.877 31.700 -1.418 0.000 1.008 98 D N -0.606 119.759 120.400 -0.059 0.000 2.500 98 D HA -0.020 4.620 4.640 -0.000 0.000 0.217 98 D C 0.163 176.585 176.300 0.203 0.000 1.159 98 D CA -0.308 53.742 54.000 0.084 0.000 0.828 98 D CB -0.975 39.835 40.800 0.017 0.000 1.039 98 D HN 0.257 nan 8.370 nan 0.000 0.512 99 H N 0.557 119.575 119.070 -0.087 0.000 2.529 99 H HA -0.249 4.307 4.556 -0.000 0.000 0.319 99 H C -0.652 174.661 175.328 -0.026 0.000 1.072 99 H CA 0.343 56.291 56.048 -0.168 0.000 1.126 99 H CB -2.796 26.887 29.762 -0.132 0.000 1.474 99 H HN 0.478 nan 8.280 nan 0.000 0.406 100 Y N 1.001 121.276 120.300 -0.042 0.000 2.969 100 Y HA -0.217 4.333 4.550 -0.000 0.000 0.339 100 Y C 1.499 177.363 175.900 -0.059 0.000 1.272 100 Y CA 0.786 58.865 58.100 -0.035 0.000 1.577 100 Y CB 0.326 38.762 38.460 -0.039 0.000 1.234 100 Y HN 0.569 nan 8.280 nan 0.000 0.590 101 Q N 3.369 123.030 119.800 -0.231 0.000 2.401 101 Q HA -0.490 3.850 4.340 -0.000 0.000 0.244 101 Q C 0.018 175.943 176.000 -0.125 0.000 0.941 101 Q CA 1.032 56.665 55.803 -0.283 0.000 1.179 101 Q CB -1.178 27.266 28.738 -0.489 0.000 1.665 101 Q HN 0.922 nan 8.270 nan 0.000 0.547 102 N N -0.912 117.752 118.700 -0.060 0.000 2.735 102 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 102 N C -0.127 175.308 175.510 -0.125 0.000 1.083 102 N CA 1.844 54.880 53.050 -0.023 0.000 0.703 102 N CB -0.629 37.918 38.487 0.100 0.000 1.005 102 N HN 0.564 nan 8.380 nan 0.000 0.550 103 K N 0.078 120.276 120.400 -0.338 0.000 2.520 103 K HA 0.154 4.474 4.320 -0.000 0.000 0.206 103 K C -0.437 175.838 176.600 -0.540 0.000 1.122 103 K CA 0.002 56.121 56.287 -0.280 0.000 1.045 103 K CB 0.840 33.275 32.500 -0.108 0.000 0.932 103 K HN 0.210 nan 8.250 nan 0.000 0.571 104 E N 0.484 120.113 120.200 -0.953 0.000 2.102 104 E HA 0.240 4.590 4.350 -0.000 0.000 0.263 104 E C -0.691 175.251 176.600 -1.096 0.000 0.894 104 E CA -0.339 55.640 56.400 -0.701 0.000 0.746 104 E CB 0.618 30.149 29.700 -0.282 0.000 1.129 104 E HN 0.103 nan 8.360 nan 0.000 0.416 105 F N 0.113 119.965 119.950 -0.164 0.000 2.856 105 F HA 0.247 4.774 4.527 -0.000 0.000 0.338 105 F C 0.258 175.993 175.800 -0.108 0.000 1.100 105 F CA -0.412 57.486 58.000 -0.169 0.000 1.150 105 F CB 0.826 39.625 39.000 -0.336 0.000 1.101 105 F HN 0.294 nan 8.300 nan 0.000 0.548 106 c N 1.427 119.971 118.600 -0.094 0.000 2.417 106 c HA 0.742 5.312 4.570 -0.000 0.000 0.324 106 c C 0.399 174.496 174.090 0.012 0.000 1.240 106 c CA -1.094 54.965 56.329 -0.450 0.000 1.632 106 c CB 1.416 43.348 42.510 -0.963 0.000 2.241 106 c HN -0.015 nan 8.230 nan 0.000 0.499 107 V N 3.680 123.599 119.914 0.008 0.000 2.567 107 V HA 0.510 4.630 4.120 -0.000 0.000 0.289 107 V C 0.076 176.400 176.094 0.383 0.000 1.049 107 V CA -0.176 62.184 62.300 0.100 0.000 0.969 107 V CB 1.435 33.078 31.823 -0.300 0.000 0.995 107 V HN 0.998 nan 8.190 nan 0.000 0.471 108 E N 4.129 124.464 120.200 0.226 0.000 2.367 108 E HA 0.635 4.985 4.350 -0.000 0.000 0.273 108 E C -1.543 175.091 176.600 0.058 0.000 0.903 108 E CA -1.011 55.481 56.400 0.153 0.000 0.764 108 E CB 2.099 31.736 29.700 -0.105 0.000 1.252 108 E HN 0.451 nan 8.360 nan 0.000 0.446 109 L N 1.961 123.235 121.223 0.085 0.000 2.331 109 L HA 0.274 4.614 4.340 -0.000 0.000 0.278 109 L C -0.353 176.576 176.870 0.098 0.000 1.106 109 L CA -1.087 53.845 54.840 0.152 0.000 0.824 109 L CB 1.332 43.547 42.059 0.261 0.000 1.142 109 L HN 0.439 nan 8.230 nan 0.000 0.443 110 V N 2.863 122.799 119.914 0.036 0.000 2.389 110 V HA 0.006 4.126 4.120 -0.000 0.000 0.264 110 V C 1.179 177.086 176.094 -0.312 0.000 1.049 110 V CA 0.155 62.403 62.300 -0.087 0.000 0.932 110 V CB 1.051 32.843 31.823 -0.052 0.000 1.011 110 V HN 0.988 nan 8.190 nan 0.000 0.475 111 S N 4.486 119.894 115.700 -0.486 0.000 2.365 111 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 111 S C 1.755 176.020 174.600 -0.559 0.000 1.039 111 S CA 1.880 59.506 58.200 -0.956 0.000 1.033 111 S CB -0.311 62.607 63.200 -0.471 0.000 0.887 111 S HN 0.708 nan 8.310 nan 0.000 0.447 112 L N 0.941 121.992 121.223 -0.287 0.000 2.351 112 L HA -0.089 4.251 4.340 -0.000 0.000 0.220 112 L C 2.120 178.902 176.870 -0.146 0.000 1.127 112 L CA 1.548 56.284 54.840 -0.174 0.000 0.786 112 L CB -0.701 41.291 42.059 -0.112 0.000 0.914 112 L HN 0.558 nan 8.230 nan 0.000 0.443 113 T N -4.114 110.342 114.554 -0.164 0.000 3.186 113 T HA 0.324 4.674 4.350 -0.000 0.000 0.257 113 T C 1.233 175.885 174.700 -0.080 0.000 1.029 113 T CA 0.202 62.247 62.100 -0.092 0.000 0.916 113 T CB 0.476 69.312 68.868 -0.053 0.000 1.041 113 T HN 0.397 nan 8.240 nan 0.000 0.562 114 G N 1.451 110.161 108.800 -0.149 0.000 2.198 114 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 114 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 114 G C 0.348 175.319 174.900 0.117 0.000 1.025 114 G CA 0.053 45.135 45.100 -0.029 0.000 0.769 114 G HN 0.732 nan 8.290 nan 0.000 0.507 115 Y N -3.043 117.279 120.300 0.036 0.000 4.490 115 Y HA -0.312 4.238 4.550 -0.000 0.000 0.233 115 Y C 1.917 177.861 175.900 0.074 0.000 1.101 115 Y CA 1.585 59.718 58.100 0.055 0.000 2.010 115 Y CB -1.677 36.819 38.460 0.059 0.000 1.622 115 Y HN 0.534 nan 8.280 nan 0.000 0.675 116 R N -0.227 120.348 120.500 0.125 0.000 2.206 116 R HA 0.286 4.626 4.340 -0.000 0.000 0.198 116 R C 0.336 176.652 176.300 0.026 0.000 0.986 116 R CA 0.399 56.550 56.100 0.086 0.000 1.029 116 R CB 0.392 30.718 30.300 0.043 0.000 0.966 116 R HN 0.194 nan 8.270 nan 0.000 0.487 117 L N 0.577 121.812 121.223 0.020 0.000 2.334 117 L HA 0.364 4.704 4.340 -0.000 0.000 0.272 117 L C -0.639 176.307 176.870 0.127 0.000 1.020 117 L CA -1.020 53.791 54.840 -0.047 0.000 0.812 117 L CB 1.021 43.058 42.059 -0.036 0.000 1.264 117 L HN -0.073 nan 8.230 nan 0.000 0.439 118 W N 1.021 122.206 121.300 -0.192 0.000 2.448 118 W HA 0.445 5.105 4.660 -0.000 0.000 0.339 118 W C -0.091 176.428 176.519 -0.001 0.000 1.124 118 W CA -0.967 56.229 57.345 -0.248 0.000 1.262 118 W CB 0.639 29.675 29.460 -0.706 0.000 1.251 118 W HN 0.357 nan 8.180 nan 0.000 0.597 119 N N 1.544 120.413 118.700 0.281 0.000 2.425 119 N HA 0.116 4.856 4.740 -0.000 0.000 0.289 119 N C -1.467 174.202 175.510 0.266 0.000 1.074 119 N CA -0.433 52.788 53.050 0.285 0.000 0.905 119 N CB 1.194 39.760 38.487 0.131 0.000 1.586 119 N HN 0.314 nan 8.380 nan 0.000 0.490 120 D N 1.380 121.936 120.400 0.260 0.000 2.389 120 D HA 0.261 4.901 4.640 -0.000 0.000 0.247 120 D C -0.246 176.118 176.300 0.107 0.000 1.128 120 D CA 0.133 54.211 54.000 0.128 0.000 0.884 120 D CB 1.554 42.348 40.800 -0.010 0.000 1.194 120 D HN 0.535 nan 8.370 nan 0.000 0.441 121 Q N 0.987 120.880 119.800 0.155 0.000 2.615 121 Q HA 0.431 4.771 4.340 -0.000 0.000 0.298 121 Q C -1.561 174.552 176.000 0.189 0.000 1.023 121 Q CA -1.006 54.908 55.803 0.185 0.000 0.768 121 Q CB 1.789 30.678 28.738 0.251 0.000 1.500 121 Q HN 0.316 nan 8.270 nan 0.000 0.441 122 V N 2.129 122.156 119.914 0.188 0.000 2.529 122 V HA -0.041 4.079 4.120 -0.000 0.000 0.292 122 V C 0.903 177.185 176.094 0.313 0.000 1.028 122 V CA 0.147 62.543 62.300 0.161 0.000 1.074 122 V CB 0.531 32.435 31.823 0.136 0.000 0.958 122 V HN 1.034 nan 8.190 nan 0.000 0.481 123 c N 2.887 121.581 118.600 0.157 0.000 2.432 123 c HA -0.045 4.525 4.570 -0.000 0.000 0.280 123 c C 2.176 176.384 174.090 0.195 0.000 1.353 123 c CA 0.088 56.452 56.329 0.059 0.000 1.766 123 c CB -0.863 41.625 42.510 -0.038 0.000 1.924 123 c HN 0.896 nan 8.230 nan 0.000 0.509 124 E N 1.436 121.757 120.200 0.201 0.000 2.511 124 E HA 0.052 4.402 4.350 -0.000 0.000 0.196 124 E C 0.825 177.581 176.600 0.260 0.000 1.066 124 E CA 0.215 56.731 56.400 0.194 0.000 0.871 124 E CB -0.134 29.642 29.700 0.127 0.000 0.863 124 E HN 0.538 nan 8.360 nan 0.000 0.520 125 S N 1.327 117.254 115.700 0.378 0.000 2.579 125 S HA 0.137 4.606 4.470 -0.000 0.000 0.275 125 S C 0.327 175.161 174.600 0.389 0.000 1.345 125 S CA -0.082 58.314 58.200 0.327 0.000 1.031 125 S CB 0.631 63.999 63.200 0.281 0.000 0.892 125 S HN -0.080 nan 8.310 nan 0.000 0.529 126 K N 2.645 123.171 120.400 0.211 0.000 2.281 126 K HA 0.496 4.816 4.320 -0.000 0.000 0.272 126 K C -0.971 175.668 176.600 0.065 0.000 1.048 126 K CA -0.261 56.144 56.287 0.197 0.000 0.898 126 K CB 0.725 33.305 32.500 0.133 0.000 1.128 126 K HN 0.400 nan 8.250 nan 0.000 0.460 127 D N 0.381 120.795 120.400 0.024 0.000 2.493 127 D HA 0.591 5.231 4.640 -0.000 0.000 0.239 127 D C -0.343 175.982 176.300 0.042 0.000 1.049 127 D CA -0.637 53.229 54.000 -0.223 0.000 1.008 127 D CB 1.535 41.736 40.800 -0.999 0.000 1.398 127 D HN 0.416 nan 8.370 nan 0.000 0.513 128 A N -0.210 122.599 122.820 -0.020 0.000 2.250 128 A HA 0.765 5.085 4.320 -0.000 0.000 0.283 128 A C -0.761 176.930 177.584 0.178 0.000 1.206 128 A CA -0.095 51.942 52.037 0.000 0.000 0.840 128 A CB 0.115 18.930 19.000 -0.309 0.000 1.220 128 A HN 0.527 nan 8.150 nan 0.000 0.505 129 F N -3.216 116.742 119.950 0.013 0.000 2.678 129 F HA 0.607 5.134 4.527 -0.000 0.000 0.308 129 F C -1.401 174.479 175.800 0.133 0.000 1.118 129 F CA -1.154 56.921 58.000 0.126 0.000 0.959 129 F CB 1.301 40.404 39.000 0.171 0.000 1.305 129 F HN 0.445 nan 8.300 nan 0.000 0.443 130 L N 3.234 124.634 121.223 0.295 0.000 2.298 130 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 130 L C -0.951 176.129 176.870 0.350 0.000 1.013 130 L CA -0.436 54.551 54.840 0.244 0.000 0.824 130 L CB 0.953 43.167 42.059 0.258 0.000 1.221 130 L HN 0.930 nan 8.230 nan 0.000 0.418 131 c N 3.247 122.056 118.600 0.348 0.000 2.398 131 c HA 0.422 4.992 4.570 -0.000 0.000 0.364 131 c C 0.260 174.546 174.090 0.327 0.000 1.219 131 c CA -0.433 56.111 56.329 0.359 0.000 2.312 131 c CB 1.473 44.231 42.510 0.414 0.000 2.428 131 c HN 0.717 nan 8.230 nan 0.000 0.564 132 Q N 1.305 121.249 119.800 0.241 0.000 2.292 132 Q HA 0.612 4.952 4.340 -0.000 0.000 0.270 132 Q C -1.624 174.394 176.000 0.029 0.000 1.024 132 Q CA -0.199 55.589 55.803 -0.025 0.000 0.768 132 Q CB 1.395 30.062 28.738 -0.119 0.000 1.250 132 Q HN 0.905 nan 8.270 nan 0.000 0.447 133 c N 2.821 121.418 118.600 -0.006 0.000 2.889 133 c HA 0.608 5.178 4.570 -0.000 0.000 0.307 133 c C -1.027 172.948 174.090 -0.193 0.000 1.251 133 c CA -0.876 55.364 56.329 -0.149 0.000 1.593 133 c CB 2.161 44.457 42.510 -0.358 0.000 2.104 133 c HN 0.820 nan 8.230 nan 0.000 0.476 134 K N 0.975 121.206 120.400 -0.282 0.000 2.182 134 K HA 0.737 5.057 4.320 -0.000 0.000 0.262 134 K C -1.223 175.161 176.600 -0.360 0.000 0.957 134 K CA -0.021 56.154 56.287 -0.188 0.000 0.842 134 K CB 1.194 33.607 32.500 -0.144 0.000 1.099 134 K HN 0.419 nan 8.250 nan 0.000 0.438 135 F N 0.000 119.837 119.950 -0.188 0.000 2.286 135 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 135 F CA 0.000 57.886 58.000 -0.190 0.000 1.383 135 F CB 0.000 38.852 39.000 -0.246 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574