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 2dd4_1_H DATA FIRST_RESID 2 DATA SEQUENCE SSSIREEVHR HLGTVALMQP ALHQQTHAPA PTEITHTLFR AYTRVPHDVG DATA SEQUENCE GEADVPIEYH EKEEEIWELN TFATCECLAW RGVWTAEERR RKQNCDVGQT DATA SEQUENCE VYLGMPYYGR WLLTAARILV DKQFVTLTEL HNKIVEMRER VASGQGLGEY DATA SEQUENCE LPPKAK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 S N 0.721 116.429 115.700 0.015 0.000 2.368 3 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 3 S C 1.992 176.607 174.600 0.025 0.000 1.030 3 S CA 2.350 60.565 58.200 0.025 0.000 0.999 3 S CB -0.824 62.389 63.200 0.021 0.000 0.844 3 S HN 0.900 nan 8.310 nan 0.000 0.459 4 S N 0.593 116.302 115.700 0.014 0.000 2.368 4 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 4 S C 1.841 176.444 174.600 0.005 0.000 1.030 4 S CA 1.337 59.544 58.200 0.011 0.000 0.999 4 S CB -0.461 62.742 63.200 0.005 0.000 0.844 4 S HN 0.513 nan 8.310 nan 0.000 0.459 5 I N 1.746 122.314 120.570 -0.005 0.000 2.202 5 I HA -0.059 4.111 4.170 -0.000 0.000 0.242 5 I C 2.573 178.669 176.117 -0.035 0.000 1.091 5 I CA 1.190 62.476 61.300 -0.022 0.000 1.368 5 I CB -1.360 36.623 38.000 -0.028 0.000 1.058 5 I HN 0.289 nan 8.210 nan 0.000 0.410 6 R N 1.137 121.626 120.500 -0.018 0.000 2.096 6 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 6 R C 2.041 178.357 176.300 0.027 0.000 1.127 6 R CA 1.011 57.092 56.100 -0.031 0.000 0.968 6 R CB -0.658 29.676 30.300 0.056 0.000 0.861 6 R HN 0.544 nan 8.270 nan 0.000 0.440 7 E N 0.389 120.634 120.200 0.075 0.000 2.077 7 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 7 E C 1.898 178.540 176.600 0.070 0.000 0.989 7 E CA 1.024 57.486 56.400 0.104 0.000 0.800 7 E CB -0.057 29.683 29.700 0.066 0.000 0.746 7 E HN 0.460 nan 8.360 nan 0.000 0.452 8 E N 0.773 120.987 120.200 0.025 0.000 2.106 8 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 8 E C 2.070 178.678 176.600 0.012 0.000 0.984 8 E CA 0.747 57.158 56.400 0.019 0.000 0.806 8 E CB 0.214 29.912 29.700 -0.004 0.000 0.750 8 E HN 0.010 nan 8.360 nan 0.000 0.458 9 V N 1.220 121.095 119.914 -0.065 0.000 2.261 9 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 9 V C 2.250 178.292 176.094 -0.087 0.000 1.047 9 V CA 2.090 64.313 62.300 -0.128 0.000 1.015 9 V CB -0.679 30.974 31.823 -0.283 0.000 0.642 9 V HN 0.459 nan 8.190 nan 0.000 0.446 10 H N -0.271 118.829 119.070 0.049 0.000 2.423 10 H HA -0.096 4.460 4.556 -0.000 0.000 0.297 10 H C 2.441 177.793 175.328 0.040 0.000 1.075 10 H CA 1.728 57.799 56.048 0.038 0.000 1.342 10 H CB -0.144 29.630 29.762 0.019 0.000 1.395 10 H HN 0.341 nan 8.280 nan 0.000 0.530 11 R N 0.069 120.656 120.500 0.146 0.000 2.092 11 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 11 R C 2.207 178.559 176.300 0.087 0.000 1.119 11 R CA 1.320 57.478 56.100 0.096 0.000 0.970 11 R CB -0.121 30.226 30.300 0.077 0.000 0.864 11 R HN 0.332 nan 8.270 nan 0.000 0.440 12 H N 0.397 119.472 119.070 0.009 0.000 2.326 12 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 12 H C 1.929 177.260 175.328 0.004 0.000 1.081 12 H CA 1.999 58.045 56.048 -0.002 0.000 1.334 12 H CB -0.210 29.539 29.762 -0.021 0.000 1.385 12 H HN 0.138 nan 8.280 nan 0.000 0.504 13 L N -0.579 120.671 121.223 0.044 0.000 2.127 13 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 13 L C 2.660 179.506 176.870 -0.040 0.000 1.089 13 L CA 1.195 56.034 54.840 -0.002 0.000 0.757 13 L CB -0.538 41.569 42.059 0.081 0.000 0.899 13 L HN 0.519 nan 8.230 nan 0.000 0.434 14 G N -1.403 107.387 108.800 -0.015 0.000 2.426 14 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.214 14 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.214 14 G C 1.562 176.430 174.900 -0.053 0.000 1.156 14 G CA 0.796 45.883 45.100 -0.020 0.000 0.802 14 G HN 0.224 nan 8.290 nan 0.000 0.534 15 T N 1.640 116.147 114.554 -0.078 0.000 2.746 15 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 15 T C 2.692 177.317 174.700 -0.126 0.000 1.039 15 T CA 1.844 63.891 62.100 -0.089 0.000 1.142 15 T CB -0.489 68.331 68.868 -0.080 0.000 0.866 15 T HN 0.312 nan 8.240 nan 0.000 0.444 16 V N 0.892 120.675 119.914 -0.218 0.000 2.688 16 V HA -0.036 4.084 4.120 -0.000 0.000 0.256 16 V C 2.593 178.627 176.094 -0.100 0.000 1.084 16 V CA 1.319 63.506 62.300 -0.189 0.000 1.103 16 V CB -1.622 30.044 31.823 -0.260 0.000 0.688 16 V HN 0.435 nan 8.190 nan 0.000 0.480 17 A N 0.847 123.619 122.820 -0.079 0.000 1.972 17 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 17 A C 2.197 179.758 177.584 -0.038 0.000 1.169 17 A CA 1.995 54.004 52.037 -0.047 0.000 0.635 17 A CB -0.622 18.357 19.000 -0.035 0.000 0.810 17 A HN 0.600 nan 8.150 nan 0.000 0.446 18 L N -1.385 119.812 121.223 -0.043 0.000 2.131 18 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 18 L C 2.325 179.173 176.870 -0.037 0.000 1.092 18 L CA 1.312 56.130 54.840 -0.036 0.000 0.759 18 L CB -0.413 41.625 42.059 -0.035 0.000 0.903 18 L HN 0.426 nan 8.230 nan 0.000 0.435 19 M N -0.981 118.595 119.600 -0.041 0.000 2.495 19 M HA 0.034 4.514 4.480 -0.000 0.000 0.237 19 M C 0.525 176.809 176.300 -0.026 0.000 1.131 19 M CA -0.173 55.106 55.300 -0.034 0.000 1.032 19 M CB 0.037 32.616 32.600 -0.035 0.000 1.513 19 M HN 0.022 nan 8.290 nan 0.000 0.488 20 Q N 3.136 122.921 119.800 -0.025 0.000 2.264 20 Q HA 0.077 4.417 4.340 -0.000 0.000 0.296 20 Q C -2.260 173.736 176.000 -0.007 0.000 1.103 20 Q CA -0.639 55.156 55.803 -0.014 0.000 0.967 20 Q CB 0.063 28.794 28.738 -0.011 0.000 1.090 20 Q HN 0.073 nan 8.270 nan 0.000 0.379 21 P HA 0.350 nan 4.420 nan 0.000 0.269 21 P C -1.512 175.798 177.300 0.016 0.000 1.209 21 P CA 0.038 63.141 63.100 0.005 0.000 0.776 21 P CB 1.107 32.811 31.700 0.007 0.000 0.876 22 A N 1.866 124.702 122.820 0.027 0.000 2.601 22 A HA 0.558 4.878 4.320 -0.000 0.000 0.291 22 A C -1.637 175.986 177.584 0.065 0.000 1.075 22 A CA -0.677 51.388 52.037 0.046 0.000 0.671 22 A CB 0.790 19.828 19.000 0.063 0.000 1.277 22 A HN 0.412 nan 8.150 nan 0.000 0.417 23 L N 2.126 123.388 121.223 0.065 0.000 2.270 23 L HA 0.327 4.667 4.340 -0.000 0.000 0.286 23 L C -0.331 176.596 176.870 0.094 0.000 1.059 23 L CA -0.377 54.504 54.840 0.067 0.000 0.839 23 L CB 0.539 42.621 42.059 0.038 0.000 1.221 23 L HN 0.820 nan 8.230 nan 0.000 0.431 24 H N 3.779 122.857 119.070 0.014 0.000 2.741 24 H HA 0.155 4.711 4.556 -0.000 0.000 0.282 24 H C -0.314 175.027 175.328 0.021 0.000 1.122 24 H CA -0.057 56.001 56.048 0.015 0.000 1.293 24 H CB 0.703 30.475 29.762 0.016 0.000 1.415 24 H HN 0.494 nan 8.280 nan 0.000 0.472 25 Q N 5.110 124.779 119.800 -0.217 0.000 2.430 25 Q HA 0.179 4.519 4.340 -0.000 0.000 0.245 25 Q C -0.648 175.213 176.000 -0.232 0.000 1.021 25 Q CA -0.787 54.930 55.803 -0.144 0.000 0.867 25 Q CB 0.589 29.287 28.738 -0.067 0.000 1.210 25 Q HN 0.742 nan 8.270 nan 0.000 0.487 26 Q N 1.676 121.377 119.800 -0.166 0.000 2.364 26 Q HA 0.112 4.452 4.340 -0.000 0.000 0.267 26 Q C -0.286 175.601 176.000 -0.190 0.000 0.999 26 Q CA 0.395 56.085 55.803 -0.188 0.000 0.886 26 Q CB 0.838 29.561 28.738 -0.025 0.000 1.243 26 Q HN 0.574 nan 8.270 nan 0.000 0.415 27 T N -0.645 113.728 114.554 -0.301 0.000 2.770 27 T HA 0.307 4.657 4.350 -0.000 0.000 0.283 27 T C -0.442 174.023 174.700 -0.392 0.000 0.988 27 T CA -0.859 61.111 62.100 -0.217 0.000 0.957 27 T CB 0.678 69.490 68.868 -0.093 0.000 0.930 27 T HN 0.501 nan 8.240 nan 0.000 0.443 28 H N 2.831 121.894 119.070 -0.012 0.000 2.340 28 H HA 0.509 5.065 4.556 -0.000 0.000 0.233 28 H C 0.881 176.196 175.328 -0.023 0.000 1.435 28 H CA -0.104 55.936 56.048 -0.014 0.000 1.389 28 H CB 0.379 30.139 29.762 -0.004 0.000 1.491 28 H HN 1.156 nan 8.280 nan 0.000 0.518 29 A N 2.860 125.690 122.820 0.016 0.000 2.416 29 A HA -0.153 4.167 4.320 -0.000 0.000 0.293 29 A C -1.750 175.836 177.584 0.003 0.000 1.452 29 A CA -0.297 51.734 52.037 -0.009 0.000 0.738 29 A CB -1.621 17.385 19.000 0.010 0.000 1.123 29 A HN 0.462 nan 8.150 nan 0.000 0.389 30 P HA 0.491 nan 4.420 nan 0.000 0.272 30 P C 0.414 177.718 177.300 0.007 0.000 1.230 30 P CA 0.359 63.466 63.100 0.012 0.000 0.788 30 P CB 0.669 32.378 31.700 0.016 0.000 0.949 31 A N 3.043 125.874 122.820 0.018 0.000 2.406 31 A HA 0.255 4.575 4.320 -0.000 0.000 0.243 31 A C -1.228 176.372 177.584 0.026 0.000 1.082 31 A CA -0.930 51.118 52.037 0.018 0.000 0.786 31 A CB -1.072 17.939 19.000 0.020 0.000 1.029 31 A HN 0.387 nan 8.150 nan 0.000 0.495 32 P HA -0.145 nan 4.420 nan 0.000 0.219 32 P C 1.431 178.758 177.300 0.044 0.000 1.146 32 P CA 2.077 65.202 63.100 0.042 0.000 0.808 32 P CB -0.125 31.595 31.700 0.034 0.000 0.779 33 T N -3.669 110.906 114.554 0.034 0.000 3.051 33 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 33 T C 1.303 176.028 174.700 0.041 0.000 1.127 33 T CA 0.870 62.990 62.100 0.032 0.000 1.107 33 T CB -0.483 68.399 68.868 0.024 0.000 0.898 33 T HN 0.072 nan 8.240 nan 0.000 0.517 34 E N 0.441 120.669 120.200 0.047 0.000 2.474 34 E HA 0.218 4.568 4.350 -0.000 0.000 0.195 34 E C 0.027 176.675 176.600 0.080 0.000 1.039 34 E CA -0.046 56.387 56.400 0.055 0.000 0.881 34 E CB 0.342 30.071 29.700 0.048 0.000 0.970 34 E HN 0.506 nan 8.360 nan 0.000 0.486 35 I N 2.690 123.317 120.570 0.094 0.000 2.307 35 I HA 0.097 4.267 4.170 -0.000 0.000 0.289 35 I C 0.897 177.095 176.117 0.136 0.000 1.021 35 I CA -0.322 61.064 61.300 0.144 0.000 1.224 35 I CB 0.621 38.731 38.000 0.184 0.000 1.376 35 I HN -0.167 nan 8.210 nan 0.000 0.470 36 T N 1.311 115.943 114.554 0.129 0.000 2.824 36 T HA 0.167 4.517 4.350 -0.000 0.000 0.277 36 T C 1.261 176.056 174.700 0.158 0.000 0.975 36 T CA -0.114 62.057 62.100 0.117 0.000 0.966 36 T CB 1.180 70.100 68.868 0.088 0.000 1.054 36 T HN 0.636 nan 8.240 nan 0.000 0.533 37 H N 0.243 119.357 119.070 0.073 0.000 2.387 37 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 37 H C 1.971 177.382 175.328 0.138 0.000 1.090 37 H CA 2.497 58.599 56.048 0.089 0.000 1.332 37 H CB -0.825 28.953 29.762 0.027 0.000 1.386 37 H HN 0.684 nan 8.280 nan 0.000 0.516 38 T N 0.799 115.329 114.554 -0.040 0.000 2.684 38 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 38 T C 1.905 176.543 174.700 -0.103 0.000 1.036 38 T CA 1.287 63.329 62.100 -0.097 0.000 1.148 38 T CB -0.291 68.571 68.868 -0.010 0.000 0.863 38 T HN 0.123 nan 8.240 nan 0.000 0.436 39 L N 0.218 121.428 121.223 -0.022 0.000 2.056 39 L HA 0.142 4.481 4.340 -0.000 0.000 0.207 39 L C 1.975 178.883 176.870 0.063 0.000 1.078 39 L CA 1.289 56.114 54.840 -0.026 0.000 0.749 39 L CB -1.153 40.966 42.059 0.100 0.000 0.901 39 L HN 0.242 nan 8.230 nan 0.000 0.433 40 F N 0.453 120.399 119.950 -0.007 0.000 2.095 40 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 40 F C 2.835 178.606 175.800 -0.049 0.000 1.104 40 F CA 1.843 59.859 58.000 0.027 0.000 1.232 40 F CB -0.164 38.839 39.000 0.006 0.000 0.987 40 F HN 0.006 nan 8.300 nan 0.000 0.475 41 R N 0.207 120.695 120.500 -0.020 0.000 2.096 41 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 41 R C 2.248 178.466 176.300 -0.137 0.000 1.127 41 R CA 1.225 57.267 56.100 -0.096 0.000 0.968 41 R CB -0.521 29.663 30.300 -0.193 0.000 0.861 41 R HN 0.376 nan 8.270 nan 0.000 0.440 42 A N -0.284 122.433 122.820 -0.172 0.000 1.929 42 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 42 A C 1.713 179.156 177.584 -0.235 0.000 1.176 42 A CA 0.887 52.793 52.037 -0.219 0.000 0.628 42 A CB -0.561 18.260 19.000 -0.299 0.000 0.816 42 A HN 0.420 nan 8.150 nan 0.000 0.444 43 Y N 0.994 121.190 120.300 -0.174 0.000 2.263 43 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 43 Y C 2.729 178.483 175.900 -0.242 0.000 1.130 43 Y CA 1.608 59.592 58.100 -0.193 0.000 1.179 43 Y CB -0.543 37.793 38.460 -0.207 0.000 0.998 43 Y HN 0.446 nan 8.280 nan 0.000 0.532 44 T N -0.808 113.629 114.554 -0.195 0.000 3.188 44 T HA 0.117 4.467 4.350 -0.000 0.000 0.250 44 T C 0.630 175.248 174.700 -0.137 0.000 1.077 44 T CA -0.625 61.333 62.100 -0.237 0.000 0.967 44 T CB -0.609 67.990 68.868 -0.448 0.000 1.006 44 T HN 0.240 nan 8.240 nan 0.000 0.552 45 R N 0.643 121.079 120.500 -0.106 0.000 2.827 45 R HA 0.349 4.689 4.340 -0.000 0.000 0.269 45 R C -0.794 175.458 176.300 -0.079 0.000 1.048 45 R CA -0.636 55.419 56.100 -0.075 0.000 1.173 45 R CB 0.142 30.399 30.300 -0.071 0.000 1.070 45 R HN 0.051 nan 8.270 nan 0.000 0.498 46 V N 3.690 123.568 119.914 -0.059 0.000 2.353 46 V HA 0.122 4.242 4.120 -0.000 0.000 0.264 46 V C -1.512 174.522 176.094 -0.099 0.000 1.049 46 V CA -1.748 60.489 62.300 -0.104 0.000 0.896 46 V CB 1.034 32.829 31.823 -0.046 0.000 1.025 46 V HN 0.784 nan 8.190 nan 0.000 0.475 47 P HA -0.247 nan 4.420 nan 0.000 0.219 47 P C 1.436 178.463 177.300 -0.455 0.000 1.153 47 P CA 2.034 64.917 63.100 -0.360 0.000 0.865 47 P CB -0.093 31.283 31.700 -0.540 0.000 0.788 48 H N -2.849 115.870 119.070 -0.585 0.000 2.546 48 H HA 0.032 4.588 4.556 -0.000 0.000 0.277 48 H C 0.479 175.760 175.328 -0.077 0.000 1.004 48 H CA -0.010 55.837 56.048 -0.335 0.000 1.231 48 H CB -0.404 29.237 29.762 -0.202 0.000 1.382 48 H HN -0.013 nan 8.280 nan 0.000 0.580 49 D N 2.188 122.643 120.400 0.090 0.000 2.508 49 D HA -0.000 4.640 4.640 -0.000 0.000 0.224 49 D C 1.245 177.545 176.300 0.000 0.000 1.171 49 D CA -0.190 53.782 54.000 -0.047 0.000 1.006 49 D CB 0.761 41.562 40.800 0.002 0.000 1.073 49 D HN 0.407 nan 8.370 nan 0.000 0.513 50 V N 1.033 120.959 119.914 0.019 0.000 3.643 50 V HA 0.450 4.570 4.120 -0.000 0.000 0.280 50 V C 1.187 177.292 176.094 0.019 0.000 1.351 50 V CA 0.088 62.414 62.300 0.044 0.000 1.073 50 V CB -0.278 31.605 31.823 0.099 0.000 0.863 50 V HN 0.342 nan 8.190 nan 0.000 0.436 51 G N 0.701 109.498 108.800 -0.004 0.000 2.202 51 G HA2 0.405 4.365 3.960 -0.000 0.000 0.251 51 G HA3 0.405 4.365 3.960 -0.000 0.000 0.251 51 G C 1.196 176.094 174.900 -0.004 0.000 1.219 51 G CA 0.644 45.739 45.100 -0.008 0.000 0.943 51 G HN 1.647 nan 8.290 nan 0.000 0.465 52 G N 1.802 110.603 108.800 0.002 0.000 2.213 52 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.226 52 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.226 52 G C 0.317 175.221 174.900 0.006 0.000 0.992 52 G CA 0.247 45.349 45.100 0.002 0.000 0.632 52 G HN 0.781 nan 8.290 nan 0.000 0.511 53 E N 1.083 121.289 120.200 0.010 0.000 2.392 53 E HA 0.506 4.856 4.350 -0.000 0.000 0.264 53 E C 0.839 177.446 176.600 0.013 0.000 1.024 53 E CA 0.130 56.536 56.400 0.011 0.000 0.903 53 E CB 0.945 30.656 29.700 0.019 0.000 0.963 53 E HN 0.691 nan 8.360 nan 0.000 0.432 54 A N 3.363 126.188 122.820 0.009 0.000 2.477 54 A HA 0.166 4.486 4.320 -0.000 0.000 0.246 54 A C -0.137 177.454 177.584 0.011 0.000 1.078 54 A CA 0.062 52.104 52.037 0.008 0.000 0.770 54 A CB 0.465 19.468 19.000 0.005 0.000 1.011 54 A HN 0.610 nan 8.150 nan 0.000 0.494 55 D N -0.068 120.338 120.400 0.010 0.000 2.599 55 D HA 0.449 5.089 4.640 -0.000 0.000 0.252 55 D C -0.479 175.820 176.300 -0.002 0.000 1.232 55 D CA -0.025 53.980 54.000 0.008 0.000 0.819 55 D CB 2.118 42.929 40.800 0.018 0.000 1.401 55 D HN 0.661 nan 8.370 nan 0.000 0.429 56 V N -0.624 119.282 119.914 -0.013 0.000 3.134 56 V HA 0.793 4.913 4.120 -0.000 0.000 0.313 56 V C -2.320 173.739 176.094 -0.058 0.000 1.069 56 V CA -1.208 61.075 62.300 -0.029 0.000 1.048 56 V CB 0.407 32.212 31.823 -0.031 0.000 1.119 56 V HN 0.449 nan 8.190 nan 0.000 0.461 57 P HA 0.632 nan 4.420 nan 0.000 0.284 57 P C -0.685 176.496 177.300 -0.199 0.000 1.253 57 P CA -0.296 62.724 63.100 -0.134 0.000 0.800 57 P CB 0.679 32.321 31.700 -0.096 0.000 0.961 58 I N -2.523 117.821 120.570 -0.377 0.000 2.769 58 I HA 0.490 4.660 4.170 -0.000 0.000 0.298 58 I C -0.342 175.458 176.117 -0.528 0.000 1.128 58 I CA -1.258 59.812 61.300 -0.383 0.000 1.031 58 I CB 2.690 40.487 38.000 -0.338 0.000 1.235 58 I HN 0.188 nan 8.210 nan 0.000 0.423 59 E N 4.425 124.453 120.200 -0.287 0.000 1.944 59 E HA 0.149 4.499 4.350 -0.000 0.000 0.272 59 E C -1.192 175.314 176.600 -0.156 0.000 1.195 59 E CA -0.506 55.773 56.400 -0.203 0.000 0.926 59 E CB 0.231 29.873 29.700 -0.097 0.000 1.051 59 E HN 0.493 nan 8.360 nan 0.000 0.404 60 Y N 3.356 123.613 120.300 -0.072 0.000 2.712 60 Y HA 0.011 4.561 4.550 -0.000 0.000 0.333 60 Y C 0.637 176.478 175.900 -0.098 0.000 1.225 60 Y CA 0.433 58.443 58.100 -0.151 0.000 1.499 60 Y CB 0.125 38.504 38.460 -0.136 0.000 1.288 60 Y HN 0.550 nan 8.280 nan 0.000 0.575 61 H N -0.843 118.307 119.070 0.134 0.000 2.834 61 H HA 0.645 5.201 4.556 -0.000 0.000 0.369 61 H C -0.976 174.362 175.328 0.016 0.000 1.174 61 H CA -1.248 54.829 56.048 0.048 0.000 1.165 61 H CB 1.095 30.868 29.762 0.019 0.000 1.820 61 H HN 0.405 nan 8.280 nan 0.000 0.558 62 E N 0.522 120.847 120.200 0.208 0.000 2.250 62 E HA 0.337 4.687 4.350 -0.000 0.000 0.265 62 E C -0.756 175.946 176.600 0.169 0.000 1.033 62 E CA -0.845 55.621 56.400 0.111 0.000 0.888 62 E CB 2.131 31.855 29.700 0.038 0.000 1.151 62 E HN 0.605 nan 8.360 nan 0.000 0.412 63 K N 1.242 121.689 120.400 0.078 0.000 2.513 63 K HA 0.200 4.520 4.320 -0.000 0.000 0.251 63 K C -0.810 175.782 176.600 -0.013 0.000 0.939 63 K CA -0.380 55.930 56.287 0.039 0.000 0.793 63 K CB 1.442 33.979 32.500 0.061 0.000 1.241 63 K HN 0.346 nan 8.250 nan 0.000 0.431 64 E N 1.938 122.124 120.200 -0.024 0.000 2.415 64 E HA -0.079 4.271 4.350 -0.000 0.000 0.262 64 E C -0.489 176.073 176.600 -0.063 0.000 1.038 64 E CA 0.201 56.577 56.400 -0.039 0.000 0.921 64 E CB 0.820 30.502 29.700 -0.030 0.000 0.950 64 E HN 0.436 nan 8.360 nan 0.000 0.438 65 E N 2.754 122.901 120.200 -0.088 0.000 2.259 65 E HA -0.011 4.339 4.350 -0.000 0.000 0.281 65 E C -0.479 176.022 176.600 -0.166 0.000 1.037 65 E CA -0.428 55.883 56.400 -0.147 0.000 0.854 65 E CB 0.638 30.243 29.700 -0.159 0.000 1.051 65 E HN 0.287 nan 8.360 nan 0.000 0.409 66 E N 4.179 124.218 120.200 -0.267 0.000 2.383 66 E HA 0.024 4.374 4.350 -0.000 0.000 0.264 66 E C 1.261 177.725 176.600 -0.227 0.000 1.050 66 E CA -0.022 56.232 56.400 -0.242 0.000 0.896 66 E CB 1.052 30.469 29.700 -0.471 0.000 0.982 66 E HN 0.669 nan 8.360 nan 0.000 0.424 67 I N 1.590 122.161 120.570 0.002 0.000 2.208 67 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 67 I C 2.351 178.565 176.117 0.162 0.000 1.097 67 I CA 1.144 62.492 61.300 0.080 0.000 1.363 67 I CB -0.298 37.806 38.000 0.172 0.000 1.051 67 I HN 0.689 nan 8.210 nan 0.000 0.413 68 W N 1.841 123.268 121.300 0.212 0.000 2.465 68 W HA -0.085 4.575 4.660 -0.000 0.000 0.268 68 W C 1.595 178.085 176.519 -0.049 0.000 1.242 68 W CA 0.614 58.050 57.345 0.153 0.000 1.248 68 W CB -0.888 28.561 29.460 -0.018 0.000 1.118 68 W HN 0.216 nan 8.180 nan 0.000 0.587 69 E N 1.059 120.721 120.200 -0.897 0.000 2.072 69 E HA -0.193 4.157 4.350 -0.000 0.000 0.190 69 E C 2.256 178.335 176.600 -0.868 0.000 0.982 69 E CA 1.291 56.913 56.400 -1.296 0.000 0.803 69 E CB -0.429 28.402 29.700 -1.449 0.000 0.755 69 E HN 0.126 nan 8.360 nan 0.000 0.453 70 L N 1.900 122.841 121.223 -0.470 0.000 2.046 70 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 70 L C 1.591 178.430 176.870 -0.053 0.000 1.077 70 L CA 1.718 56.427 54.840 -0.218 0.000 0.747 70 L CB -0.461 41.528 42.059 -0.118 0.000 0.896 70 L HN -0.001 nan 8.230 nan 0.000 0.432 71 N N -0.932 117.764 118.700 -0.007 0.000 2.188 71 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 71 N C 1.709 177.286 175.510 0.112 0.000 1.018 71 N CA 1.744 54.845 53.050 0.086 0.000 0.858 71 N CB -0.465 38.121 38.487 0.164 0.000 0.989 71 N HN 0.425 nan 8.380 nan 0.000 0.426 72 T N 0.921 115.526 114.554 0.084 0.000 2.737 72 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 72 T C 1.619 176.442 174.700 0.206 0.000 1.038 72 T CA 0.615 62.818 62.100 0.171 0.000 1.144 72 T CB -0.396 68.583 68.868 0.186 0.000 0.866 72 T HN 0.165 nan 8.240 nan 0.000 0.434 73 F N 2.435 122.306 119.950 -0.131 0.000 2.095 73 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 73 F C 2.452 178.350 175.800 0.163 0.000 1.104 73 F CA 1.088 59.079 58.000 -0.016 0.000 1.232 73 F CB -0.887 38.001 39.000 -0.186 0.000 0.987 73 F HN 0.145 nan 8.300 nan 0.000 0.475 74 A N -0.720 122.121 122.820 0.035 0.000 1.902 74 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 74 A C 2.222 179.837 177.584 0.051 0.000 1.181 74 A CA 2.315 54.346 52.037 -0.009 0.000 0.623 74 A CB -1.467 17.580 19.000 0.079 0.000 0.818 74 A HN 0.457 nan 8.150 nan 0.000 0.443 75 T N -0.853 113.769 114.554 0.114 0.000 2.746 75 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 75 T C 1.913 176.733 174.700 0.202 0.000 1.039 75 T CA 1.631 63.814 62.100 0.139 0.000 1.142 75 T CB -0.617 68.344 68.868 0.154 0.000 0.866 75 T HN 0.591 nan 8.240 nan 0.000 0.444 76 C N 1.412 120.895 119.300 0.304 0.000 2.446 76 C HA 0.003 4.463 4.460 -0.000 0.000 0.277 76 C C 2.821 178.038 174.990 0.378 0.000 1.275 76 C CA 0.318 59.630 59.018 0.489 0.000 1.727 76 C CB -0.812 27.322 27.740 0.657 0.000 2.010 76 C HN 0.524 nan 8.230 nan 0.000 0.486 77 E N -0.244 120.029 120.200 0.121 0.000 2.107 77 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 77 E C 2.170 178.909 176.600 0.231 0.000 0.982 77 E CA 0.988 57.428 56.400 0.066 0.000 0.809 77 E CB -0.443 29.139 29.700 -0.197 0.000 0.756 77 E HN 0.663 nan 8.360 nan 0.000 0.459 78 C N 0.667 120.108 119.300 0.235 0.000 2.440 78 C HA -0.036 4.424 4.460 -0.000 0.000 0.278 78 C C 2.813 177.917 174.990 0.189 0.000 1.295 78 C CA 0.263 59.458 59.018 0.295 0.000 1.738 78 C CB -1.057 26.786 27.740 0.172 0.000 1.987 78 C HN 0.355 nan 8.230 nan 0.000 0.492 79 L N 0.843 122.166 121.223 0.167 0.000 2.083 79 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 79 L C 2.822 179.829 176.870 0.228 0.000 1.083 79 L CA 1.577 56.443 54.840 0.044 0.000 0.752 79 L CB -0.626 41.339 42.059 -0.157 0.000 0.899 79 L HN 0.344 nan 8.230 nan 0.000 0.433 80 A N -0.711 122.413 122.820 0.506 0.000 1.897 80 A HA -0.240 4.080 4.320 -0.000 0.000 0.215 80 A C 2.011 179.802 177.584 0.345 0.000 1.181 80 A CA 1.039 53.372 52.037 0.493 0.000 0.620 80 A CB -0.971 18.204 19.000 0.291 0.000 0.821 80 A HN 0.608 nan 8.150 nan 0.000 0.443 81 W N 1.352 122.709 121.300 0.095 0.000 2.318 81 W HA -0.148 4.512 4.660 -0.000 0.000 0.313 81 W C 1.172 177.710 176.519 0.032 0.000 1.221 81 W CA 1.815 59.188 57.345 0.046 0.000 1.266 81 W CB -0.252 29.223 29.460 0.024 0.000 1.150 81 W HN 0.142 nan 8.180 nan 0.000 0.496 82 R N 0.311 120.854 120.500 0.070 0.000 2.449 82 R HA 0.212 4.552 4.340 -0.000 0.000 0.262 82 R C 1.529 177.804 176.300 -0.041 0.000 1.006 82 R CA 0.484 56.511 56.100 -0.122 0.000 1.104 82 R CB -1.099 29.036 30.300 -0.275 0.000 1.206 82 R HN 0.320 nan 8.270 nan 0.000 0.538 83 G N -0.034 108.810 108.800 0.073 0.000 2.155 83 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 83 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 83 G C 0.910 175.859 174.900 0.082 0.000 0.983 83 G CA 0.473 45.626 45.100 0.088 0.000 0.676 83 G HN 0.270 nan 8.290 nan 0.000 0.528 84 V N -1.015 118.907 119.914 0.013 0.000 2.515 84 V HA 0.219 4.339 4.120 -0.000 0.000 0.250 84 V C 1.188 177.379 176.094 0.161 0.000 1.058 84 V CA 2.439 64.701 62.300 -0.063 0.000 1.064 84 V CB -0.710 30.877 31.823 -0.393 0.000 0.675 84 V HN 1.082 nan 8.190 nan 0.000 0.461 85 W N -1.498 119.838 121.300 0.059 0.000 2.926 85 W HA 0.574 5.234 4.660 -0.000 0.000 0.361 85 W C -0.617 175.925 176.519 0.039 0.000 1.195 85 W CA -1.047 56.330 57.345 0.054 0.000 1.177 85 W CB -0.065 29.423 29.460 0.047 0.000 1.453 85 W HN -0.086 nan 8.180 nan 0.000 0.571 86 T N -1.834 112.818 114.554 0.164 0.000 2.944 86 T HA 0.618 4.968 4.350 -0.000 0.000 0.284 86 T C 1.022 175.551 174.700 -0.286 0.000 1.010 86 T CA 0.072 62.162 62.100 -0.018 0.000 1.025 86 T CB 1.667 70.535 68.868 0.000 0.000 1.079 86 T HN 1.172 nan 8.240 nan 0.000 0.516 87 A N 0.327 122.989 122.820 -0.263 0.000 1.972 87 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 87 A C 2.259 179.635 177.584 -0.346 0.000 1.169 87 A CA 1.162 52.976 52.037 -0.372 0.000 0.635 87 A CB -0.850 18.025 19.000 -0.208 0.000 0.810 87 A HN 0.852 nan 8.150 nan 0.000 0.446 88 E N 0.069 120.145 120.200 -0.207 0.000 2.106 88 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 88 E C 1.914 178.411 176.600 -0.172 0.000 0.984 88 E CA 1.211 57.519 56.400 -0.155 0.000 0.806 88 E CB -0.286 29.365 29.700 -0.080 0.000 0.750 88 E HN 0.777 nan 8.360 nan 0.000 0.458 89 E N 0.268 120.369 120.200 -0.165 0.000 2.110 89 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 89 E C 2.215 178.690 176.600 -0.209 0.000 0.988 89 E CA 0.731 57.075 56.400 -0.093 0.000 0.804 89 E CB -0.070 29.666 29.700 0.060 0.000 0.745 89 E HN 0.077 nan 8.360 nan 0.000 0.458 90 R N 1.192 121.342 120.500 -0.583 0.000 2.070 90 R HA -0.124 4.216 4.340 -0.000 0.000 0.233 90 R C 2.289 178.297 176.300 -0.487 0.000 1.137 90 R CA 1.391 56.955 56.100 -0.893 0.000 0.945 90 R CB 0.014 29.384 30.300 -1.550 0.000 0.845 90 R HN 0.025 nan 8.270 nan 0.000 0.430 91 R N 0.038 120.292 120.500 -0.410 0.000 2.091 91 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 91 R C 2.535 178.710 176.300 -0.209 0.000 1.136 91 R CA 1.439 57.373 56.100 -0.277 0.000 0.959 91 R CB -0.526 29.668 30.300 -0.177 0.000 0.856 91 R HN 0.226 nan 8.270 nan 0.000 0.437 92 R N 1.941 122.331 120.500 -0.183 0.000 2.081 92 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 92 R C 1.667 177.882 176.300 -0.142 0.000 1.131 92 R CA 1.750 57.748 56.100 -0.171 0.000 0.960 92 R CB -0.046 30.186 30.300 -0.114 0.000 0.856 92 R HN 0.210 nan 8.270 nan 0.000 0.436 93 K N 0.031 120.377 120.400 -0.090 0.000 2.062 93 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 93 K C 2.246 178.830 176.600 -0.026 0.000 1.051 93 K CA 1.285 57.560 56.287 -0.021 0.000 0.941 93 K CB -0.142 32.409 32.500 0.086 0.000 0.719 93 K HN 0.272 nan 8.250 nan 0.000 0.440 94 Q N 0.722 120.477 119.800 -0.075 0.000 2.096 94 Q HA -0.072 4.268 4.340 -0.000 0.000 0.197 94 Q C 1.043 177.029 176.000 -0.023 0.000 0.964 94 Q CA 1.167 56.928 55.803 -0.069 0.000 0.838 94 Q CB 0.282 28.882 28.738 -0.230 0.000 0.906 94 Q HN 0.249 nan 8.270 nan 0.000 0.444 95 N N -1.163 117.492 118.700 -0.076 0.000 2.254 95 N HA 0.075 4.815 4.740 -0.000 0.000 0.190 95 N C 0.685 176.012 175.510 -0.306 0.000 1.107 95 N CA 0.330 53.374 53.050 -0.011 0.000 0.869 95 N CB 0.686 39.207 38.487 0.056 0.000 0.983 95 N HN 0.249 nan 8.380 nan 0.000 0.487 96 C N -0.617 118.509 119.300 -0.290 0.000 2.646 96 C HA 0.191 4.651 4.460 -0.000 0.000 0.428 96 C C 1.844 176.719 174.990 -0.191 0.000 1.492 96 C CA -0.223 58.582 59.018 -0.355 0.000 2.538 96 C CB -0.149 27.324 27.740 -0.445 0.000 2.609 96 C HN 0.179 nan 8.230 nan 0.000 0.594 97 D N 2.400 122.724 120.400 -0.126 0.000 2.265 97 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 97 D C 2.090 178.376 176.300 -0.023 0.000 0.977 97 D CA 1.522 55.484 54.000 -0.063 0.000 0.871 97 D CB -0.333 40.447 40.800 -0.033 0.000 0.925 97 D HN 0.508 nan 8.370 nan 0.000 0.485 98 V N -2.493 117.421 119.914 0.000 0.000 2.913 98 V HA 0.154 4.274 4.120 -0.000 0.000 0.260 98 V C 1.195 177.321 176.094 0.053 0.000 1.098 98 V CA 0.724 63.055 62.300 0.052 0.000 1.121 98 V CB -1.333 30.558 31.823 0.112 0.000 0.714 98 V HN 0.245 nan 8.190 nan 0.000 0.487 99 G N -0.174 108.635 108.800 0.014 0.000 2.716 99 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.686 99 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.686 99 G C -0.080 174.868 174.900 0.079 0.000 1.337 99 G CA 0.362 45.474 45.100 0.020 0.000 0.829 99 G HN 0.630 nan 8.290 nan 0.000 0.599 100 Q N -0.100 119.740 119.800 0.066 0.000 2.082 100 Q HA -0.143 4.197 4.340 -0.000 0.000 0.211 100 Q C 2.798 178.890 176.000 0.154 0.000 1.002 100 Q CA 3.649 59.523 55.803 0.117 0.000 0.868 100 Q CB -0.726 28.060 28.738 0.081 0.000 0.931 100 Q HN 0.884 nan 8.270 nan 0.000 0.414 101 T N -0.499 114.120 114.554 0.109 0.000 2.622 101 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 101 T C 1.775 176.539 174.700 0.107 0.000 1.047 101 T CA 1.673 63.831 62.100 0.096 0.000 1.159 101 T CB -0.517 68.394 68.868 0.070 0.000 0.863 101 T HN 0.138 nan 8.240 nan 0.000 0.422 102 V N 0.428 120.410 119.914 0.113 0.000 2.407 102 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 102 V C 2.043 178.225 176.094 0.148 0.000 1.055 102 V CA 1.443 63.812 62.300 0.116 0.000 1.049 102 V CB -0.747 31.142 31.823 0.110 0.000 0.662 102 V HN 0.490 nan 8.190 nan 0.000 0.455 103 Y N 0.338 120.672 120.300 0.057 0.000 2.151 103 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 103 Y C 1.997 177.946 175.900 0.081 0.000 1.166 103 Y CA 1.797 59.935 58.100 0.065 0.000 1.163 103 Y CB 0.000 38.490 38.460 0.049 0.000 0.974 103 Y HN 0.188 nan 8.280 nan 0.000 0.511 104 L N -1.952 119.279 121.223 0.014 0.000 2.638 104 L HA 0.240 4.580 4.340 -0.000 0.000 0.232 104 L C 2.327 179.197 176.870 0.000 0.000 1.099 104 L CA 0.563 55.370 54.840 -0.055 0.000 0.883 104 L CB -0.124 41.954 42.059 0.032 0.000 1.136 104 L HN 0.209 nan 8.230 nan 0.000 0.492 105 G N -0.421 108.402 108.800 0.038 0.000 2.539 105 G HA2 0.065 4.025 3.960 -0.000 0.000 0.215 105 G HA3 0.065 4.025 3.960 -0.000 0.000 0.215 105 G C 0.873 175.805 174.900 0.053 0.000 1.141 105 G CA 0.070 45.199 45.100 0.047 0.000 0.806 105 G HN -0.056 nan 8.290 nan 0.000 0.533 106 M N 0.330 119.966 119.600 0.061 0.000 2.573 106 M HA 0.404 4.884 4.480 -0.000 0.000 0.309 106 M C -2.515 173.850 176.300 0.109 0.000 1.202 106 M CA -2.231 53.123 55.300 0.090 0.000 0.975 106 M CB 1.197 33.861 32.600 0.106 0.000 1.600 106 M HN -0.219 nan 8.290 nan 0.000 0.479 107 P HA 0.097 nan 4.420 nan 0.000 0.274 107 P C 0.310 177.774 177.300 0.273 0.000 1.231 107 P CA -0.164 63.069 63.100 0.222 0.000 0.790 107 P CB 0.468 32.347 31.700 0.298 0.000 0.951 108 Y N 2.227 122.580 120.300 0.090 0.000 2.002 108 Y HA -0.353 4.197 4.550 -0.000 0.000 0.268 108 Y C 1.712 177.729 175.900 0.195 0.000 1.177 108 Y CA 1.962 60.102 58.100 0.066 0.000 1.111 108 Y CB -1.047 37.359 38.460 -0.089 0.000 0.952 108 Y HN 0.325 nan 8.280 nan 0.000 0.491 109 Y N 0.450 120.887 120.300 0.229 0.000 2.497 109 Y HA 0.012 4.562 4.550 -0.000 0.000 0.292 109 Y C 2.541 178.693 175.900 0.421 0.000 1.137 109 Y CA 0.872 58.993 58.100 0.034 0.000 1.285 109 Y CB -0.911 37.367 38.460 -0.304 0.000 0.991 109 Y HN 0.306 nan 8.280 nan 0.000 0.556 110 G N -0.299 108.872 108.800 0.617 0.000 2.408 110 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 110 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 110 G C 1.827 176.948 174.900 0.368 0.000 1.150 110 G CA 0.487 45.884 45.100 0.495 0.000 0.776 110 G HN 0.294 nan 8.290 nan 0.000 0.542 111 R N -0.994 119.705 120.500 0.331 0.000 2.115 111 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 111 R C 2.341 178.828 176.300 0.311 0.000 1.100 111 R CA 1.031 57.286 56.100 0.258 0.000 0.980 111 R CB -0.282 30.131 30.300 0.189 0.000 0.875 111 R HN 0.451 nan 8.270 nan 0.000 0.445 112 W N 0.891 122.264 121.300 0.122 0.000 2.354 112 W HA -0.155 4.505 4.660 -0.000 0.000 0.315 112 W C 2.051 178.733 176.519 0.271 0.000 1.206 112 W CA 0.639 58.092 57.345 0.181 0.000 1.290 112 W CB -0.838 28.775 29.460 0.255 0.000 1.152 112 W HN 0.049 nan 8.180 nan 0.000 0.489 113 L N 0.130 121.698 121.223 0.576 0.000 2.017 113 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 113 L C 2.151 179.186 176.870 0.275 0.000 1.073 113 L CA 1.887 56.976 54.840 0.415 0.000 0.745 113 L CB -1.274 41.031 42.059 0.409 0.000 0.894 113 L HN -0.006 nan 8.230 nan 0.000 0.432 114 L N -1.144 120.221 121.223 0.238 0.000 2.079 114 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 114 L C 2.229 179.200 176.870 0.167 0.000 1.081 114 L CA 1.799 56.738 54.840 0.164 0.000 0.752 114 L CB -0.960 41.185 42.059 0.143 0.000 0.896 114 L HN 0.292 nan 8.230 nan 0.000 0.433 115 T N -0.531 114.152 114.554 0.216 0.000 2.951 115 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 115 T C 1.952 176.814 174.700 0.270 0.000 1.073 115 T CA 0.948 63.189 62.100 0.236 0.000 1.134 115 T CB -0.055 68.955 68.868 0.236 0.000 0.884 115 T HN 0.422 nan 8.240 nan 0.000 0.479 116 A N 1.429 124.412 122.820 0.272 0.000 1.929 116 A HA 0.311 4.631 4.320 -0.000 0.000 0.216 116 A C 2.609 180.192 177.584 -0.002 0.000 1.176 116 A CA 1.448 53.562 52.037 0.128 0.000 0.628 116 A CB -0.921 18.214 19.000 0.224 0.000 0.816 116 A HN 0.480 nan 8.150 nan 0.000 0.444 117 A N -0.203 122.657 122.820 0.067 0.000 1.930 117 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 117 A C 2.162 179.757 177.584 0.018 0.000 1.175 117 A CA 1.920 53.979 52.037 0.037 0.000 0.627 117 A CB -0.405 18.632 19.000 0.062 0.000 0.815 117 A HN 0.450 nan 8.150 nan 0.000 0.443 118 R N -0.113 120.414 120.500 0.045 0.000 2.073 118 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 118 R C 1.884 178.190 176.300 0.009 0.000 1.134 118 R CA 1.591 57.716 56.100 0.042 0.000 0.952 118 R CB -0.590 29.761 30.300 0.084 0.000 0.850 118 R HN 0.412 nan 8.270 nan 0.000 0.433 119 I N 0.723 121.271 120.570 -0.037 0.000 2.264 119 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 119 I C 1.663 177.747 176.117 -0.056 0.000 1.111 119 I CA 1.469 62.707 61.300 -0.103 0.000 1.382 119 I CB -0.575 37.124 38.000 -0.502 0.000 1.060 119 I HN 0.298 nan 8.210 nan 0.000 0.418 120 L N -0.564 120.626 121.223 -0.055 0.000 2.046 120 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 120 L C 2.539 179.430 176.870 0.035 0.000 1.077 120 L CA 0.998 55.872 54.840 0.056 0.000 0.747 120 L CB -0.849 41.215 42.059 0.008 0.000 0.896 120 L HN 0.048 nan 8.230 nan 0.000 0.432 121 V N -0.679 119.227 119.914 -0.014 0.000 2.346 121 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 121 V C 2.095 178.148 176.094 -0.068 0.000 1.037 121 V CA 1.592 63.866 62.300 -0.044 0.000 1.029 121 V CB -0.466 31.332 31.823 -0.042 0.000 0.663 121 V HN 0.362 nan 8.190 nan 0.000 0.454 122 D N 0.400 120.770 120.400 -0.049 0.000 2.149 122 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 122 D C 1.897 178.130 176.300 -0.111 0.000 0.990 122 D CA 1.259 55.226 54.000 -0.055 0.000 0.839 122 D CB -0.120 40.672 40.800 -0.013 0.000 0.948 122 D HN 0.395 nan 8.370 nan 0.000 0.460 123 K N 0.357 120.655 120.400 -0.170 0.000 2.446 123 K HA 0.101 4.421 4.320 -0.000 0.000 0.203 123 K C -0.052 176.176 176.600 -0.621 0.000 1.027 123 K CA -0.057 56.007 56.287 -0.372 0.000 1.166 123 K CB 0.375 32.644 32.500 -0.385 0.000 0.869 123 K HN 0.067 nan 8.250 nan 0.000 0.504 124 Q N -0.990 118.599 119.800 -0.352 0.000 2.461 124 Q HA -0.220 4.120 4.340 -0.000 0.000 0.273 124 Q C 0.049 175.873 176.000 -0.294 0.000 1.163 124 Q CA 0.385 56.020 55.803 -0.281 0.000 0.929 124 Q CB -1.591 27.005 28.738 -0.238 0.000 1.334 124 Q HN 0.314 nan 8.270 nan 0.000 0.499 125 F N -0.545 119.364 119.950 -0.068 0.000 2.615 125 F HA 0.083 4.610 4.527 -0.000 0.000 0.297 125 F C 1.347 177.109 175.800 -0.064 0.000 1.124 125 F CA 0.811 58.769 58.000 -0.070 0.000 1.451 125 F CB 0.674 39.619 39.000 -0.091 0.000 1.103 125 F HN 0.162 nan 8.300 nan 0.000 0.569 126 V N -3.289 116.668 119.914 0.072 0.000 3.012 126 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 126 V C -0.204 175.872 176.094 -0.029 0.000 1.166 126 V CA -0.930 61.382 62.300 0.020 0.000 0.974 126 V CB 1.107 32.941 31.823 0.018 0.000 1.040 126 V HN 0.037 nan 8.190 nan 0.000 0.428 127 T N 1.044 115.572 114.554 -0.043 0.000 2.882 127 T HA 0.443 4.793 4.350 -0.000 0.000 0.287 127 T C 0.904 175.539 174.700 -0.107 0.000 1.014 127 T CA 0.185 62.242 62.100 -0.071 0.000 1.049 127 T CB 1.416 70.246 68.868 -0.063 0.000 1.001 127 T HN 1.094 nan 8.240 nan 0.000 0.525 128 L N 1.545 122.673 121.223 -0.158 0.000 2.131 128 L HA 0.016 4.356 4.340 -0.000 0.000 0.210 128 L C 2.570 179.204 176.870 -0.393 0.000 1.092 128 L CA 1.967 56.630 54.840 -0.294 0.000 0.759 128 L CB -1.409 40.445 42.059 -0.341 0.000 0.903 128 L HN 0.967 nan 8.230 nan 0.000 0.435 129 T N -0.569 113.848 114.554 -0.227 0.000 2.746 129 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 129 T C 1.683 176.350 174.700 -0.054 0.000 1.039 129 T CA 1.796 63.823 62.100 -0.122 0.000 1.142 129 T CB -0.203 68.632 68.868 -0.055 0.000 0.866 129 T HN 0.481 nan 8.240 nan 0.000 0.444 130 E N 0.412 120.580 120.200 -0.052 0.000 2.110 130 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 130 E C 2.126 178.725 176.600 -0.002 0.000 0.988 130 E CA 0.727 57.117 56.400 -0.017 0.000 0.804 130 E CB -0.214 29.476 29.700 -0.016 0.000 0.745 130 E HN 0.224 nan 8.360 nan 0.000 0.458 131 L N 0.650 121.858 121.223 -0.025 0.000 2.005 131 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 131 L C 1.972 178.906 176.870 0.106 0.000 1.072 131 L CA 1.982 56.833 54.840 0.019 0.000 0.744 131 L CB -0.615 41.442 42.059 -0.004 0.000 0.895 131 L HN 0.171 nan 8.230 nan 0.000 0.433 132 H N -0.830 118.239 119.070 -0.002 0.000 2.352 132 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 132 H C 1.815 177.141 175.328 -0.004 0.000 1.097 132 H CA 1.149 57.195 56.048 -0.004 0.000 1.311 132 H CB 0.085 29.844 29.762 -0.004 0.000 1.377 132 H HN 0.422 nan 8.280 nan 0.000 0.504 133 N N 0.739 119.517 118.700 0.130 0.000 2.188 133 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 133 N C 1.902 177.438 175.510 0.044 0.000 1.018 133 N CA 0.930 54.019 53.050 0.066 0.000 0.858 133 N CB -0.154 38.359 38.487 0.043 0.000 0.989 133 N HN 0.228 nan 8.380 nan 0.000 0.426 134 K N 1.305 121.731 120.400 0.043 0.000 2.097 134 K HA 0.101 4.421 4.320 -0.000 0.000 0.205 134 K C 1.803 178.419 176.600 0.028 0.000 1.050 134 K CA 0.791 57.096 56.287 0.031 0.000 0.938 134 K CB -0.326 32.191 32.500 0.028 0.000 0.718 134 K HN 0.150 nan 8.250 nan 0.000 0.442 135 I N -0.143 120.448 120.570 0.035 0.000 2.252 135 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 135 I C 1.955 178.073 176.117 0.003 0.000 1.102 135 I CA 0.709 62.018 61.300 0.016 0.000 1.385 135 I CB -0.134 37.876 38.000 0.017 0.000 1.064 135 I HN -0.064 nan 8.210 nan 0.000 0.414 136 V N 0.646 120.565 119.914 0.009 0.000 2.295 136 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 136 V C 2.593 178.688 176.094 0.002 0.000 1.049 136 V CA 1.977 64.277 62.300 -0.000 0.000 1.024 136 V CB -0.654 31.172 31.823 0.006 0.000 0.648 136 V HN 0.474 nan 8.190 nan 0.000 0.447 137 E N -0.187 120.019 120.200 0.009 0.000 2.077 137 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 137 E C 2.163 178.768 176.600 0.008 0.000 0.989 137 E CA 1.832 58.237 56.400 0.009 0.000 0.800 137 E CB -0.183 29.524 29.700 0.013 0.000 0.746 137 E HN 0.455 nan 8.360 nan 0.000 0.452 138 M N 0.830 120.435 119.600 0.009 0.000 2.108 138 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 138 M C 2.181 178.480 176.300 -0.000 0.000 1.066 138 M CA 1.589 56.895 55.300 0.009 0.000 1.107 138 M CB -0.139 32.465 32.600 0.007 0.000 1.356 138 M HN -0.030 nan 8.290 nan 0.000 0.406 139 R N -0.507 119.988 120.500 -0.009 0.000 2.081 139 R HA -0.144 4.195 4.340 -0.000 0.000 0.235 139 R C 2.139 178.433 176.300 -0.009 0.000 1.131 139 R CA 1.826 57.916 56.100 -0.016 0.000 0.960 139 R CB -0.488 29.798 30.300 -0.023 0.000 0.856 139 R HN 0.547 nan 8.270 nan 0.000 0.436 140 E N 0.142 120.340 120.200 -0.004 0.000 2.077 140 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 140 E C 2.095 178.697 176.600 0.003 0.000 0.989 140 E CA 0.767 57.166 56.400 -0.001 0.000 0.800 140 E CB -0.065 29.636 29.700 0.001 0.000 0.746 140 E HN 0.218 nan 8.360 nan 0.000 0.452 141 R N 0.616 121.120 120.500 0.007 0.000 2.083 141 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 141 R C 2.290 178.598 176.300 0.013 0.000 1.137 141 R CA 1.332 57.440 56.100 0.012 0.000 0.951 141 R CB -0.164 30.147 30.300 0.018 0.000 0.851 141 R HN 0.054 nan 8.270 nan 0.000 0.434 142 V N 0.460 120.381 119.914 0.011 0.000 2.307 142 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 142 V C 2.404 178.501 176.094 0.006 0.000 1.045 142 V CA 1.887 64.193 62.300 0.011 0.000 1.024 142 V CB -0.635 31.188 31.823 0.001 0.000 0.651 142 V HN 0.505 nan 8.190 nan 0.000 0.449 143 A N 0.680 123.500 122.820 0.000 0.000 1.933 143 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 143 A C 2.529 180.114 177.584 0.002 0.000 1.175 143 A CA 2.214 54.251 52.037 -0.001 0.000 0.628 143 A CB -0.733 18.264 19.000 -0.005 0.000 0.814 143 A HN 0.691 nan 8.150 nan 0.000 0.444 144 S N -1.738 113.964 115.700 0.004 0.000 2.423 144 S HA 0.267 4.737 4.470 -0.000 0.000 0.231 144 S C 1.569 176.173 174.600 0.006 0.000 1.014 144 S CA 1.470 59.672 58.200 0.004 0.000 0.965 144 S CB -0.450 62.753 63.200 0.005 0.000 0.785 144 S HN 1.986 nan 8.310 nan 0.000 0.495 145 G N 1.288 110.093 108.800 0.009 0.000 2.163 145 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.213 145 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.213 145 G C 0.588 175.496 174.900 0.012 0.000 0.991 145 G CA 0.276 45.382 45.100 0.010 0.000 0.653 145 G HN 0.769 nan 8.290 nan 0.000 0.518 146 Q N 0.303 120.111 119.800 0.013 0.000 2.444 146 Q HA 0.470 4.810 4.340 -0.000 0.000 0.206 146 Q C 1.242 177.253 176.000 0.019 0.000 0.948 146 Q CA 0.741 56.552 55.803 0.014 0.000 0.946 146 Q CB 0.326 29.071 28.738 0.012 0.000 1.027 146 Q HN 2.030 nan 8.270 nan 0.000 0.513 147 G N 1.010 109.824 108.800 0.024 0.000 2.756 147 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.678 147 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.678 147 G C -1.380 173.549 174.900 0.048 0.000 1.349 147 G CA -0.337 44.784 45.100 0.035 0.000 0.847 147 G HN 0.344 nan 8.290 nan 0.000 0.548 148 L N 1.793 123.060 121.223 0.073 0.000 2.492 148 L HA 0.658 4.998 4.340 -0.000 0.000 0.258 148 L C 1.218 178.163 176.870 0.125 0.000 1.028 148 L CA 1.691 56.598 54.840 0.112 0.000 0.900 148 L CB 0.779 42.928 42.059 0.149 0.000 1.191 148 L HN 2.812 nan 8.230 nan 0.000 0.459 149 G N 3.471 112.303 108.800 0.054 0.000 2.652 149 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.318 149 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.318 149 G C 0.633 175.481 174.900 -0.087 0.000 1.295 149 G CA 0.772 45.857 45.100 -0.025 0.000 0.999 149 G HN 0.912 nan 8.290 nan 0.000 0.548 150 E N -0.018 120.029 120.200 -0.255 0.000 2.489 150 E HA 0.165 4.515 4.350 -0.000 0.000 0.193 150 E C 1.718 178.186 176.600 -0.220 0.000 1.057 150 E CA 0.843 57.094 56.400 -0.248 0.000 0.866 150 E CB -0.022 29.499 29.700 -0.299 0.000 0.916 150 E HN 0.671 nan 8.360 nan 0.000 0.500 151 Y N 0.898 121.218 120.300 0.034 0.000 2.448 151 Y HA 0.260 4.810 4.550 -0.000 0.000 0.289 151 Y C 0.679 176.595 175.900 0.026 0.000 1.114 151 Y CA 0.099 58.222 58.100 0.038 0.000 1.235 151 Y CB 0.474 38.958 38.460 0.040 0.000 1.045 151 Y HN 0.083 nan 8.280 nan 0.000 0.554 152 L N 1.423 122.738 121.223 0.154 0.000 2.614 152 L HA 0.516 4.856 4.340 -0.000 0.000 0.264 152 L C -3.085 173.818 176.870 0.055 0.000 0.940 152 L CA -2.086 52.810 54.840 0.094 0.000 0.903 152 L CB 1.833 43.947 42.059 0.092 0.000 1.306 152 L HN -0.299 nan 8.230 nan 0.000 0.410 153 P HA 0.437 nan 4.420 nan 0.000 0.276 153 P C -2.792 174.521 177.300 0.022 0.000 1.252 153 P CA -1.542 61.572 63.100 0.022 0.000 0.802 153 P CB 0.066 31.775 31.700 0.016 0.000 1.035 154 P HA 0.158 nan 4.420 nan 0.000 0.272 154 P C -0.117 177.190 177.300 0.012 0.000 1.230 154 P CA 0.030 63.139 63.100 0.014 0.000 0.788 154 P CB 0.325 32.032 31.700 0.011 0.000 0.949 155 K N 1.277 121.683 120.400 0.011 0.000 2.326 155 K HA 0.405 4.725 4.320 -0.000 0.000 0.275 155 K C 0.512 177.117 176.600 0.008 0.000 1.018 155 K CA -0.209 56.084 56.287 0.010 0.000 0.962 155 K CB 0.827 33.333 32.500 0.009 0.000 0.953 155 K HN 0.469 nan 8.250 nan 0.000 0.475 156 A N 3.727 126.551 122.820 0.007 0.000 3.748 156 A HA 0.191 4.511 4.320 -0.000 0.000 0.180 156 A C 0.117 177.704 177.584 0.005 0.000 1.758 156 A CA 0.022 52.062 52.037 0.006 0.000 1.736 156 A CB -0.034 18.969 19.000 0.005 0.000 1.559 156 A HN 0.781 nan 8.150 nan 0.000 0.575 157 K N 0.000 120.403 120.400 0.004 0.000 2.780 157 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 157 K CA 0.000 56.289 56.287 0.004 0.000 0.838 157 K CB 0.000 32.502 32.500 0.003 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543