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 1oc8_1_A DATA FIRST_RESID 15 DATA SEQUENCE HMSGLKKFFP YSTNVLKGAA ADIALPSLAG KTVFFYFSAS WCPPCRAFTP DATA SEQUENCE QLIDFYKAHA EKKNFEVMLI SWDESAEDFK DYYAKMPWLA LPFEDRKGME DATA SEQUENCE FLTTGFDVKS IPTLVGVEAD SGNIITTQAR TMVVKDPEAK DFPWPNVEAK DATA SEQUENCE K 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 15 H HA 0.000 nan 4.556 nan 0.000 0.296 15 H C 0.000 175.356 175.328 0.046 0.000 0.993 15 H CA 0.000 56.069 56.048 0.034 0.000 1.023 15 H CB 0.000 29.779 29.762 0.028 0.000 1.292 16 M N 0.777 120.409 119.600 0.054 0.000 2.393 16 M HA -0.228 4.255 4.480 0.005 0.000 0.201 16 M C 1.947 178.294 176.300 0.077 0.000 0.403 16 M CA 1.104 56.450 55.300 0.077 0.000 0.471 16 M CB -3.380 29.279 32.600 0.098 0.000 1.669 16 M HN 1.213 nan 8.290 nan 0.000 0.864 17 S N -0.724 115.004 115.700 0.047 0.000 2.374 17 S HA -0.101 4.372 4.470 0.005 0.000 0.227 17 S C 1.954 176.559 174.600 0.008 0.000 1.037 17 S CA 1.588 59.803 58.200 0.026 0.000 1.024 17 S CB -0.722 62.483 63.200 0.010 0.000 0.861 17 S HN 0.704 nan 8.310 nan 0.000 0.456 18 G N 1.780 110.588 108.800 0.013 0.000 2.421 18 G HA2 -0.116 3.847 3.960 0.005 0.000 0.216 18 G HA3 -0.116 3.847 3.960 0.005 0.000 0.216 18 G C 1.386 176.265 174.900 -0.036 0.000 1.171 18 G CA 0.983 46.069 45.100 -0.023 0.000 0.775 18 G HN 0.454 nan 8.290 nan 0.000 0.543 19 L N 0.606 121.910 121.223 0.134 0.000 2.141 19 L HA 0.117 4.460 4.340 0.005 0.000 0.209 19 L C 2.542 179.638 176.870 0.378 0.000 1.094 19 L CA 1.888 56.940 54.840 0.353 0.000 0.763 19 L CB -0.373 41.914 42.059 0.380 0.000 0.908 19 L HN 0.180 nan 8.230 nan 0.000 0.437 20 K N -0.179 120.357 120.400 0.227 0.000 2.209 20 K HA -0.145 4.178 4.320 0.005 0.000 0.204 20 K C 1.853 178.514 176.600 0.102 0.000 1.048 20 K CA 1.192 57.624 56.287 0.243 0.000 0.940 20 K CB -0.144 32.431 32.500 0.124 0.000 0.729 20 K HN 0.137 nan 8.250 nan 0.000 0.451 21 K N -0.180 120.152 120.400 -0.113 0.000 2.281 21 K HA -0.111 4.211 4.320 0.005 0.000 0.203 21 K C 1.467 177.919 176.600 -0.247 0.000 1.046 21 K CA 0.988 57.129 56.287 -0.244 0.000 0.938 21 K CB -0.265 31.992 32.500 -0.406 0.000 0.737 21 K HN 0.224 nan 8.250 nan 0.000 0.458 22 F N -0.592 119.315 119.950 -0.072 0.000 2.780 22 F HA 0.081 4.611 4.527 0.004 0.000 0.299 22 F C 0.412 175.810 175.800 -0.671 0.000 1.146 22 F CA 0.131 57.897 58.000 -0.390 0.000 1.428 22 F CB -0.056 38.547 39.000 -0.660 0.000 1.115 22 F HN -0.184 nan 8.300 nan 0.000 0.583 23 F N 0.744 120.808 119.950 0.191 0.000 2.584 23 F HA 0.363 4.894 4.527 0.006 0.000 0.328 23 F C -1.751 173.972 175.800 -0.128 0.000 1.407 23 F CA -2.694 55.348 58.000 0.070 0.000 1.145 23 F CB 0.197 39.275 39.000 0.130 0.000 1.440 23 F HN -0.242 nan 8.300 nan 0.000 0.580 24 P HA -0.148 nan 4.420 nan 0.000 0.220 24 P C 0.435 177.427 177.300 -0.512 0.000 1.148 24 P CA 1.659 64.391 63.100 -0.614 0.000 0.803 24 P CB 0.142 31.089 31.700 -1.255 0.000 0.782 25 Y N -1.618 118.682 120.300 -0.000 0.000 2.527 25 Y HA 0.351 4.903 4.550 0.004 0.000 0.247 25 Y C 0.803 176.729 175.900 0.042 0.000 1.138 25 Y CA -0.482 57.621 58.100 0.005 0.000 1.228 25 Y CB 0.285 38.733 38.460 -0.021 0.000 1.252 25 Y HN -0.194 nan 8.280 nan 0.000 0.531 26 S N -0.594 115.225 115.700 0.198 0.000 2.542 26 S HA 0.417 4.890 4.470 0.005 0.000 0.293 26 S C 0.893 175.534 174.600 0.068 0.000 1.089 26 S CA -0.134 58.140 58.200 0.123 0.000 0.961 26 S CB 1.880 65.147 63.200 0.113 0.000 1.062 26 S HN 0.362 nan 8.310 nan 0.000 0.483 27 T N -0.073 114.498 114.554 0.027 0.000 3.053 27 T HA 0.223 4.576 4.350 0.005 0.000 0.236 27 T C 0.359 175.033 174.700 -0.043 0.000 0.996 27 T CA 0.174 62.276 62.100 0.004 0.000 1.185 27 T CB -0.266 68.614 68.868 0.019 0.000 0.892 27 T HN 0.420 nan 8.240 nan 0.000 0.432 28 N N 1.649 120.333 118.700 -0.027 0.000 2.430 28 N HA 0.610 5.352 4.740 0.005 0.000 0.298 28 N C -0.344 175.142 175.510 -0.041 0.000 1.130 28 N CA -0.492 52.538 53.050 -0.033 0.000 0.894 28 N CB 2.320 40.810 38.487 0.004 0.000 1.209 28 N HN 0.483 nan 8.380 nan 0.000 0.503 29 V N -1.645 118.245 119.914 -0.039 0.000 3.204 29 V HA 0.638 4.761 4.120 0.005 0.000 0.316 29 V C -0.044 176.086 176.094 0.061 0.000 1.160 29 V CA -1.003 61.294 62.300 -0.005 0.000 1.044 29 V CB 0.970 32.771 31.823 -0.037 0.000 1.136 29 V HN 0.376 nan 8.190 nan 0.000 0.455 30 L N 1.193 122.475 121.223 0.098 0.000 2.375 30 L HA 0.602 4.945 4.340 0.005 0.000 0.271 30 L C 0.067 177.078 176.870 0.235 0.000 1.107 30 L CA -0.347 54.593 54.840 0.165 0.000 0.806 30 L CB 1.131 43.305 42.059 0.192 0.000 1.146 30 L HN 0.842 nan 8.230 nan 0.000 0.447 31 K N 1.906 122.455 120.400 0.247 0.000 2.756 31 K HA 0.431 4.754 4.320 0.005 0.000 0.218 31 K C 0.174 176.882 176.600 0.180 0.000 1.057 31 K CA 0.334 56.766 56.287 0.242 0.000 1.056 31 K CB 0.757 33.353 32.500 0.161 0.000 1.235 31 K HN 0.844 nan 8.250 nan 0.000 0.547 32 G N 2.215 111.128 108.800 0.188 0.000 2.609 32 G HA2 -0.422 3.541 3.960 0.005 0.000 0.288 32 G HA3 -0.422 3.541 3.960 0.005 0.000 0.288 32 G C 0.709 175.672 174.900 0.104 0.000 1.211 32 G CA 0.255 45.352 45.100 -0.004 0.000 0.963 32 G HN 0.739 nan 8.290 nan 0.000 0.541 33 A N 0.583 123.441 122.820 0.065 0.000 2.169 33 A HA 0.773 5.096 4.320 0.005 0.000 0.210 33 A C 1.529 179.169 177.584 0.093 0.000 1.168 33 A CA 1.698 53.783 52.037 0.079 0.000 0.813 33 A CB -0.361 18.663 19.000 0.040 0.000 0.861 33 A HN 2.325 nan 8.150 nan 0.000 0.481 34 A N -0.310 122.566 122.820 0.093 0.000 2.354 34 A HA 0.608 4.931 4.320 0.005 0.000 0.269 34 A C 0.649 178.297 177.584 0.107 0.000 1.109 34 A CA 0.289 52.377 52.037 0.085 0.000 0.800 34 A CB 0.386 19.429 19.000 0.072 0.000 1.045 34 A HN 1.175 nan 8.150 nan 0.000 0.489 35 A N 1.689 124.561 122.820 0.086 0.000 2.616 35 A HA 0.453 4.776 4.320 0.005 0.000 0.294 35 A C 0.069 177.688 177.584 0.059 0.000 1.091 35 A CA 0.361 52.448 52.037 0.084 0.000 0.971 35 A CB -0.154 18.895 19.000 0.082 0.000 1.222 35 A HN 0.769 nan 8.150 nan 0.000 0.521 36 D N -0.497 119.936 120.400 0.055 0.000 2.571 36 D HA 0.182 4.825 4.640 0.005 0.000 0.239 36 D C -0.091 176.231 176.300 0.037 0.000 1.267 36 D CA -0.294 53.730 54.000 0.040 0.000 0.823 36 D CB 0.018 40.840 40.800 0.037 0.000 1.056 36 D HN 0.151 nan 8.370 nan 0.000 0.494 37 I N 1.887 122.483 120.570 0.043 0.000 2.436 37 I HA 0.394 4.566 4.170 0.005 0.000 0.289 37 I C 0.706 176.832 176.117 0.015 0.000 1.083 37 I CA -0.792 60.532 61.300 0.040 0.000 1.372 37 I CB -0.040 37.997 38.000 0.062 0.000 1.408 37 I HN 0.116 nan 8.210 nan 0.000 0.516 38 A N 6.821 129.651 122.820 0.017 0.000 2.295 38 A HA 0.568 4.891 4.320 0.005 0.000 0.318 38 A C 1.167 178.758 177.584 0.012 0.000 1.134 38 A CA -0.620 51.420 52.037 0.006 0.000 0.827 38 A CB 0.904 19.914 19.000 0.016 0.000 1.136 38 A HN 0.775 nan 8.150 nan 0.000 0.493 39 L N 0.898 122.124 121.223 0.006 0.000 2.081 39 L HA -0.131 4.211 4.340 0.005 0.000 0.212 39 L C -0.651 176.255 176.870 0.060 0.000 1.080 39 L CA 1.560 56.424 54.840 0.039 0.000 0.754 39 L CB -1.486 40.615 42.059 0.070 0.000 0.893 39 L HN 0.507 nan 8.230 nan 0.000 0.433 40 P HA -0.176 nan 4.420 nan 0.000 0.220 40 P C 1.748 179.076 177.300 0.046 0.000 1.144 40 P CA 1.623 64.751 63.100 0.048 0.000 0.800 40 P CB -0.090 31.632 31.700 0.038 0.000 0.772 41 S N -1.222 114.505 115.700 0.045 0.000 2.474 41 S HA -0.069 4.404 4.470 0.005 0.000 0.235 41 S C 1.546 176.178 174.600 0.052 0.000 0.997 41 S CA 0.870 59.096 58.200 0.045 0.000 0.949 41 S CB -1.314 61.914 63.200 0.046 0.000 0.766 41 S HN 0.153 nan 8.310 nan 0.000 0.517 42 L N 1.208 122.469 121.223 0.063 0.000 2.592 42 L HA 0.398 4.741 4.340 0.005 0.000 0.227 42 L C 1.258 178.166 176.870 0.064 0.000 1.127 42 L CA -0.182 54.700 54.840 0.071 0.000 0.884 42 L CB -0.583 41.530 42.059 0.090 0.000 1.065 42 L HN 0.302 nan 8.230 nan 0.000 0.457 43 A N 0.439 123.293 122.820 0.057 0.000 2.565 43 A HA 0.325 4.648 4.320 0.005 0.000 0.237 43 A C 1.533 179.142 177.584 0.042 0.000 1.053 43 A CA 0.850 52.917 52.037 0.050 0.000 0.755 43 A CB -0.300 18.725 19.000 0.042 0.000 0.980 43 A HN 0.620 nan 8.150 nan 0.000 0.506 44 G N 1.606 110.430 108.800 0.041 0.000 2.184 44 G HA2 -0.246 3.716 3.960 0.005 0.000 0.264 44 G HA3 -0.246 3.716 3.960 0.005 0.000 0.264 44 G C 0.287 175.210 174.900 0.039 0.000 0.975 44 G CA 0.990 46.111 45.100 0.035 0.000 0.642 44 G HN 0.897 nan 8.290 nan 0.000 0.536 45 K N 0.037 120.465 120.400 0.046 0.000 2.168 45 K HA 0.606 4.929 4.320 0.005 0.000 0.239 45 K C -0.077 176.544 176.600 0.035 0.000 0.999 45 K CA -0.513 55.810 56.287 0.061 0.000 0.900 45 K CB 1.073 33.618 32.500 0.075 0.000 1.111 45 K HN 0.050 nan 8.250 nan 0.000 0.452 46 T N 1.160 115.750 114.554 0.061 0.000 2.856 46 T HA 0.284 4.637 4.350 0.005 0.000 0.292 46 T C -0.461 174.162 174.700 -0.128 0.000 0.980 46 T CA -0.548 61.494 62.100 -0.096 0.000 1.091 46 T CB 0.842 69.642 68.868 -0.113 0.000 0.936 46 T HN 0.138 nan 8.240 nan 0.000 0.503 47 V N 3.994 123.698 119.914 -0.350 0.000 2.540 47 V HA 0.514 4.637 4.120 0.005 0.000 0.302 47 V C -0.951 174.741 176.094 -0.670 0.000 1.035 47 V CA -0.894 61.201 62.300 -0.342 0.000 0.873 47 V CB 1.364 33.009 31.823 -0.296 0.000 0.992 47 V HN 0.766 nan 8.190 nan 0.000 0.428 48 F N 4.090 123.887 119.950 -0.254 0.000 2.427 48 F HA 0.618 5.148 4.527 0.005 0.000 0.346 48 F C -0.190 175.409 175.800 -0.335 0.000 1.120 48 F CA -0.623 57.200 58.000 -0.294 0.000 1.033 48 F CB 1.309 40.208 39.000 -0.167 0.000 1.126 48 F HN 0.299 nan 8.300 nan 0.000 0.462 49 F N 3.605 123.561 119.950 0.010 0.000 2.421 49 F HA 0.177 4.706 4.527 0.004 0.000 0.358 49 F C -0.254 175.518 175.800 -0.046 0.000 1.115 49 F CA -1.012 56.916 58.000 -0.119 0.000 1.160 49 F CB 0.209 39.055 39.000 -0.255 0.000 1.123 49 F HN 0.300 nan 8.300 nan 0.000 0.508 50 Y N 5.424 125.669 120.300 -0.091 0.000 2.417 50 Y HA 0.453 5.005 4.550 0.004 0.000 0.336 50 Y C -1.346 174.474 175.900 -0.134 0.000 0.961 50 Y CA -2.374 55.682 58.100 -0.074 0.000 1.215 50 Y CB -0.058 38.308 38.460 -0.156 0.000 1.120 50 Y HN 0.364 nan 8.280 nan 0.000 0.499 51 F N 4.218 124.049 119.950 -0.197 0.000 2.421 51 F HA 0.503 5.034 4.527 0.005 0.000 0.358 51 F C 0.675 176.034 175.800 -0.736 0.000 1.115 51 F CA 0.167 57.897 58.000 -0.450 0.000 1.160 51 F CB 1.004 39.713 39.000 -0.486 0.000 1.123 51 F HN 0.421 nan 8.300 nan 0.000 0.508 52 S N 1.894 117.255 115.700 -0.565 0.000 2.615 52 S HA 0.919 5.392 4.470 0.005 0.000 0.269 52 S C -1.582 172.869 174.600 -0.249 0.000 1.161 52 S CA -0.384 57.505 58.200 -0.518 0.000 0.817 52 S CB 1.513 64.226 63.200 -0.812 0.000 1.131 52 S HN 0.905 nan 8.310 nan 0.000 0.467 53 A N 0.753 123.341 122.820 -0.387 0.000 2.594 53 A HA 0.625 4.948 4.320 0.005 0.000 0.296 53 A C 0.523 177.511 177.584 -0.993 0.000 1.061 53 A CA 0.151 51.838 52.037 -0.584 0.000 0.689 53 A CB 0.833 19.306 19.000 -0.878 0.000 1.280 53 A HN 1.463 nan 8.150 nan 0.000 0.406 54 S N 0.445 115.519 115.700 -1.043 0.000 2.515 54 S HA -0.095 4.378 4.470 0.005 0.000 0.231 54 S C 1.180 175.571 174.600 -0.349 0.000 0.987 54 S CA 1.290 58.927 58.200 -0.938 0.000 0.936 54 S CB -0.539 62.285 63.200 -0.626 0.000 0.766 54 S HN 1.197 nan 8.310 nan 0.000 0.528 55 W N 0.340 121.548 121.300 -0.154 0.000 3.256 55 W HA 0.424 5.087 4.660 0.005 0.000 0.269 55 W C 0.371 176.877 176.519 -0.021 0.000 1.310 55 W CA -0.668 56.647 57.345 -0.050 0.000 1.673 55 W CB -0.979 28.485 29.460 0.007 0.000 1.115 55 W HN 0.350 nan 8.180 nan 0.000 0.686 56 C N 4.883 124.009 119.300 -0.291 0.000 2.239 56 C HA 0.336 4.799 4.460 0.005 0.000 0.325 56 C C -0.531 174.414 174.990 -0.076 0.000 1.231 56 C CA -2.068 56.821 59.018 -0.217 0.000 1.652 56 C CB 0.465 27.799 27.740 -0.677 0.000 2.284 56 C HN -0.099 nan 8.230 nan 0.000 0.499 57 P HA -0.077 nan 4.420 nan 0.000 0.215 57 P C -1.519 175.807 177.300 0.042 0.000 1.157 57 P CA 2.156 65.281 63.100 0.042 0.000 0.874 57 P CB -0.704 31.035 31.700 0.065 0.000 0.790 58 P HA -0.088 nan 4.420 nan 0.000 0.218 58 P C 1.129 178.495 177.300 0.110 0.000 1.149 58 P CA 1.131 64.264 63.100 0.055 0.000 0.817 58 P CB -0.640 31.069 31.700 0.016 0.000 0.785 59 C N -0.480 118.856 119.300 0.061 0.000 2.429 59 C HA -0.082 4.381 4.460 0.005 0.000 0.277 59 C C 2.686 177.824 174.990 0.247 0.000 1.262 59 C CA 0.708 59.822 59.018 0.161 0.000 1.733 59 C CB -1.508 26.212 27.740 -0.034 0.000 2.010 59 C HN 0.267 nan 8.230 nan 0.000 0.483 60 R N 0.894 121.471 120.500 0.129 0.000 2.120 60 R HA -0.086 4.256 4.340 0.005 0.000 0.234 60 R C 2.259 178.652 176.300 0.155 0.000 1.123 60 R CA 1.563 57.756 56.100 0.154 0.000 0.975 60 R CB -0.370 29.971 30.300 0.069 0.000 0.866 60 R HN 0.583 nan 8.270 nan 0.000 0.446 61 A N 0.194 123.101 122.820 0.145 0.000 1.975 61 A HA -0.080 4.243 4.320 0.005 0.000 0.215 61 A C 1.784 179.470 177.584 0.169 0.000 1.170 61 A CA 0.402 52.517 52.037 0.130 0.000 0.656 61 A CB -0.312 18.753 19.000 0.108 0.000 0.821 61 A HN 0.310 nan 8.150 nan 0.000 0.449 62 F N 1.244 121.243 119.950 0.082 0.000 2.293 62 F HA -0.039 4.491 4.527 0.005 0.000 0.297 62 F C 2.303 178.157 175.800 0.089 0.000 1.089 62 F CA 1.877 59.917 58.000 0.066 0.000 1.377 62 F CB -0.641 38.397 39.000 0.064 0.000 1.051 62 F HN 0.170 nan 8.300 nan 0.000 0.511 63 T N 2.671 117.281 114.554 0.093 0.000 2.635 63 T HA -0.153 4.199 4.350 0.005 0.000 0.267 63 T C -0.471 174.168 174.700 -0.101 0.000 1.040 63 T CA 2.341 64.468 62.100 0.044 0.000 1.156 63 T CB -1.414 67.599 68.868 0.242 0.000 0.863 63 T HN 0.245 nan 8.240 nan 0.000 0.430 64 P HA -0.079 nan 4.420 nan 0.000 0.220 64 P C 1.463 178.707 177.300 -0.094 0.000 1.148 64 P CA 1.224 64.282 63.100 -0.070 0.000 0.803 64 P CB -0.090 31.593 31.700 -0.030 0.000 0.782 65 Q N -0.825 118.873 119.800 -0.170 0.000 2.079 65 Q HA -0.124 4.219 4.340 0.005 0.000 0.200 65 Q C 2.194 178.051 176.000 -0.239 0.000 0.974 65 Q CA 0.971 56.669 55.803 -0.175 0.000 0.840 65 Q CB -0.612 28.020 28.738 -0.176 0.000 0.898 65 Q HN 0.161 nan 8.270 nan 0.000 0.430 66 L N 0.650 121.540 121.223 -0.556 0.000 2.093 66 L HA -0.114 4.229 4.340 0.005 0.000 0.208 66 L C 1.921 178.858 176.870 0.112 0.000 1.085 66 L CA 1.367 55.961 54.840 -0.411 0.000 0.755 66 L CB -0.250 41.317 42.059 -0.821 0.000 0.904 66 L HN 0.172 nan 8.230 nan 0.000 0.435 67 I N -0.487 120.161 120.570 0.130 0.000 2.226 67 I HA -0.277 3.896 4.170 0.005 0.000 0.245 67 I C 1.982 178.212 176.117 0.188 0.000 1.100 67 I CA 1.242 62.650 61.300 0.179 0.000 1.374 67 I CB -0.519 37.444 38.000 -0.063 0.000 1.057 67 I HN 0.262 nan 8.210 nan 0.000 0.413 68 D N 0.613 121.079 120.400 0.109 0.000 2.123 68 D HA -0.230 4.413 4.640 0.005 0.000 0.196 68 D C 1.938 178.338 176.300 0.167 0.000 0.992 68 D CA 1.395 55.455 54.000 0.098 0.000 0.833 68 D CB -0.362 40.477 40.800 0.065 0.000 0.954 68 D HN 0.266 nan 8.370 nan 0.000 0.455 69 F N 0.100 120.124 119.950 0.122 0.000 2.146 69 F HA -0.207 4.322 4.527 0.004 0.000 0.298 69 F C 2.294 178.296 175.800 0.337 0.000 1.096 69 F CA 1.014 59.155 58.000 0.235 0.000 1.275 69 F CB -0.367 38.755 39.000 0.203 0.000 1.008 69 F HN -0.071 nan 8.300 nan 0.000 0.480 70 Y N 1.143 121.692 120.300 0.414 0.000 2.145 70 Y HA -0.219 4.334 4.550 0.004 0.000 0.286 70 Y C 2.402 178.322 175.900 0.034 0.000 1.145 70 Y CA 2.069 60.360 58.100 0.319 0.000 1.148 70 Y CB -0.395 38.322 38.460 0.429 0.000 0.981 70 Y HN -0.047 nan 8.280 nan 0.000 0.507 71 K N -0.321 120.176 120.400 0.162 0.000 2.063 71 K HA -0.196 4.126 4.320 0.005 0.000 0.208 71 K C 2.267 178.746 176.600 -0.202 0.000 1.048 71 K CA 1.285 57.556 56.287 -0.026 0.000 0.928 71 K CB -0.372 32.129 32.500 0.001 0.000 0.713 71 K HN 0.411 nan 8.250 nan 0.000 0.442 72 A N 0.477 123.125 122.820 -0.286 0.000 1.968 72 A HA -0.119 4.204 4.320 0.005 0.000 0.217 72 A C 1.397 178.526 177.584 -0.759 0.000 1.169 72 A CA 1.198 52.890 52.037 -0.575 0.000 0.638 72 A CB -0.190 18.335 19.000 -0.791 0.000 0.812 72 A HN 0.301 nan 8.150 nan 0.000 0.446 73 H N -2.665 116.188 119.070 -0.363 0.000 3.440 73 H HA 0.339 4.897 4.556 0.004 0.000 0.259 73 H C 2.023 177.034 175.328 -0.530 0.000 1.120 73 H CA 0.542 56.352 56.048 -0.397 0.000 1.191 73 H CB -0.015 29.446 29.762 -0.502 0.000 1.537 73 H HN 0.477 nan 8.280 nan 0.000 0.547 74 A N 1.261 123.614 122.820 -0.779 0.000 2.125 74 A HA -0.161 4.162 4.320 0.005 0.000 0.219 74 A C 2.198 179.321 177.584 -0.769 0.000 1.156 74 A CA 1.767 52.966 52.037 -1.398 0.000 0.671 74 A CB -0.116 17.863 19.000 -1.703 0.000 0.794 74 A HN 0.461 nan 8.150 nan 0.000 0.459 75 E N -0.674 119.234 120.200 -0.485 0.000 2.079 75 E HA -0.111 4.241 4.350 0.005 0.000 0.191 75 E C 1.960 178.429 176.600 -0.219 0.000 0.961 75 E CA 0.897 57.113 56.400 -0.307 0.000 0.823 75 E CB -0.066 29.495 29.700 -0.232 0.000 0.789 75 E HN 0.276 nan 8.360 nan 0.000 0.459 76 K N 1.101 121.385 120.400 -0.194 0.000 2.097 76 K HA -0.060 4.262 4.320 0.005 0.000 0.205 76 K C 1.592 178.129 176.600 -0.105 0.000 1.050 76 K CA 1.281 57.494 56.287 -0.123 0.000 0.938 76 K CB 0.158 32.600 32.500 -0.096 0.000 0.718 76 K HN -0.077 nan 8.250 nan 0.000 0.442 77 K N 0.708 121.021 120.400 -0.144 0.000 2.444 77 K HA 0.036 4.359 4.320 0.005 0.000 0.193 77 K C -0.081 176.549 176.600 0.051 0.000 1.024 77 K CA 0.077 56.288 56.287 -0.126 0.000 1.077 77 K CB -0.364 31.837 32.500 -0.499 0.000 0.833 77 K HN 0.215 nan 8.250 nan 0.000 0.517 78 N N 1.074 119.747 118.700 -0.046 0.000 2.671 78 N HA -0.219 4.523 4.740 0.005 0.000 0.261 78 N C -1.144 174.460 175.510 0.157 0.000 1.053 78 N CA 0.456 53.506 53.050 -0.000 0.000 0.732 78 N CB -1.443 37.063 38.487 0.033 0.000 0.887 78 N HN 0.280 nan 8.380 nan 0.000 0.546 79 F N -1.294 118.692 119.950 0.059 0.000 2.629 79 F HA 0.899 5.429 4.527 0.005 0.000 0.316 79 F C 0.010 175.912 175.800 0.171 0.000 1.081 79 F CA -1.258 56.843 58.000 0.168 0.000 0.954 79 F CB 1.546 40.808 39.000 0.437 0.000 1.337 79 F HN 0.019 nan 8.300 nan 0.000 0.474 80 E N 0.624 121.105 120.200 0.469 0.000 2.369 80 E HA 0.736 5.089 4.350 0.005 0.000 0.270 80 E C -2.007 174.898 176.600 0.508 0.000 0.909 80 E CA -0.887 55.775 56.400 0.437 0.000 0.775 80 E CB 2.436 32.291 29.700 0.259 0.000 1.270 80 E HN 0.664 nan 8.360 nan 0.000 0.445 81 V N 3.530 123.686 119.914 0.403 0.000 2.628 81 V HA 0.546 4.669 4.120 0.005 0.000 0.306 81 V C -0.324 175.734 176.094 -0.061 0.000 1.045 81 V CA -0.746 61.546 62.300 -0.014 0.000 0.905 81 V CB 1.658 33.043 31.823 -0.729 0.000 0.997 81 V HN 0.795 nan 8.190 nan 0.000 0.436 82 M N 5.153 124.732 119.600 -0.035 0.000 2.151 82 M HA 0.526 5.008 4.480 0.005 0.000 0.290 82 M C -1.394 174.993 176.300 0.145 0.000 0.965 82 M CA -0.934 54.453 55.300 0.145 0.000 0.930 82 M CB 1.530 34.297 32.600 0.278 0.000 1.560 82 M HN 0.650 nan 8.290 nan 0.000 0.438 83 L N 6.599 127.948 121.223 0.209 0.000 2.462 83 L HA 0.318 4.660 4.340 0.005 0.000 0.272 83 L C -1.180 175.749 176.870 0.100 0.000 1.166 83 L CA 0.567 55.516 54.840 0.181 0.000 0.880 83 L CB 0.287 42.498 42.059 0.253 0.000 1.142 83 L HN 0.533 nan 8.230 nan 0.000 0.473 84 I N 5.067 125.596 120.570 -0.067 0.000 2.405 84 I HA 0.210 4.382 4.170 0.005 0.000 0.280 84 I C 0.184 176.336 176.117 0.058 0.000 1.027 84 I CA -0.155 61.084 61.300 -0.101 0.000 1.161 84 I CB 0.672 38.314 38.000 -0.598 0.000 1.300 84 I HN 0.664 nan 8.210 nan 0.000 0.463 85 S N 5.690 121.575 115.700 0.309 0.000 2.489 85 S HA 0.267 4.739 4.470 0.005 0.000 0.277 85 S C -0.065 174.904 174.600 0.614 0.000 1.230 85 S CA -0.251 58.225 58.200 0.461 0.000 1.053 85 S CB 0.428 64.094 63.200 0.776 0.000 0.955 85 S HN 0.472 nan 8.310 nan 0.000 0.488 86 W N 2.884 124.343 121.300 0.265 0.000 3.325 86 W HA 0.328 4.990 4.660 0.004 0.000 0.370 86 W C 0.219 177.035 176.519 0.495 0.000 1.169 86 W CA -1.498 56.048 57.345 0.335 0.000 1.874 86 W CB -0.860 28.786 29.460 0.309 0.000 1.076 86 W HN 0.602 nan 8.180 nan 0.000 0.684 87 D N 0.374 121.173 120.400 0.665 0.000 2.400 87 D HA -0.039 4.603 4.640 0.005 0.000 0.238 87 D C 0.804 177.482 176.300 0.631 0.000 1.157 87 D CA 0.614 54.986 54.000 0.620 0.000 0.889 87 D CB 1.119 42.205 40.800 0.477 0.000 1.199 87 D HN 0.203 nan 8.370 nan 0.000 0.436 88 E N -0.402 120.084 120.200 0.477 0.000 2.478 88 E HA 0.003 4.356 4.350 0.005 0.000 0.194 88 E C 0.225 176.995 176.600 0.284 0.000 1.045 88 E CA 0.077 56.662 56.400 0.309 0.000 0.868 88 E CB 0.358 30.150 29.700 0.153 0.000 0.885 88 E HN 0.381 nan 8.360 nan 0.000 0.505 89 S N -1.883 113.944 115.700 0.212 0.000 2.567 89 S HA 0.563 5.036 4.470 0.005 0.000 0.270 89 S C 0.516 174.838 174.600 -0.462 0.000 1.152 89 S CA -0.463 57.762 58.200 0.041 0.000 0.835 89 S CB 1.320 64.548 63.200 0.046 0.000 1.115 89 S HN -0.045 nan 8.310 nan 0.000 0.459 90 A N 1.306 123.835 122.820 -0.486 0.000 1.940 90 A HA 0.140 4.463 4.320 0.005 0.000 0.219 90 A C 2.241 179.685 177.584 -0.233 0.000 1.176 90 A CA 2.402 54.059 52.037 -0.632 0.000 0.631 90 A CB -1.882 17.032 19.000 -0.144 0.000 0.814 90 A HN 1.420 nan 8.150 nan 0.000 0.446 91 E N 0.358 120.502 120.200 -0.093 0.000 2.051 91 E HA -0.253 4.099 4.350 0.005 0.000 0.192 91 E C 1.653 178.263 176.600 0.016 0.000 0.991 91 E CA 1.597 57.992 56.400 -0.007 0.000 0.799 91 E CB -0.924 28.782 29.700 0.010 0.000 0.748 91 E HN 0.662 nan 8.360 nan 0.000 0.449 92 D N -0.602 119.803 120.400 0.008 0.000 2.104 92 D HA -0.102 4.540 4.640 0.005 0.000 0.194 92 D C 1.774 178.136 176.300 0.104 0.000 0.994 92 D CA 1.340 55.374 54.000 0.057 0.000 0.830 92 D CB -0.638 40.216 40.800 0.089 0.000 0.959 92 D HN 0.474 nan 8.370 nan 0.000 0.452 93 F N 1.915 121.792 119.950 -0.122 0.000 2.095 93 F HA -0.266 4.263 4.527 0.004 0.000 0.298 93 F C 2.530 178.383 175.800 0.089 0.000 1.104 93 F CA 2.931 60.913 58.000 -0.030 0.000 1.232 93 F CB -0.397 38.415 39.000 -0.313 0.000 0.987 93 F HN -0.043 nan 8.300 nan 0.000 0.475 94 K N 0.128 120.662 120.400 0.223 0.000 2.032 94 K HA -0.195 4.127 4.320 0.005 0.000 0.209 94 K C 1.767 178.391 176.600 0.040 0.000 1.048 94 K CA 2.072 58.456 56.287 0.162 0.000 0.927 94 K CB -1.499 31.093 32.500 0.153 0.000 0.712 94 K HN 0.471 nan 8.250 nan 0.000 0.441 95 D N -1.351 119.079 120.400 0.050 0.000 2.144 95 D HA -0.082 4.561 4.640 0.005 0.000 0.200 95 D C 1.825 178.157 176.300 0.052 0.000 0.978 95 D CA 1.176 55.198 54.000 0.037 0.000 0.833 95 D CB -0.315 40.517 40.800 0.053 0.000 0.961 95 D HN 0.540 nan 8.370 nan 0.000 0.470 96 Y N 0.233 120.483 120.300 -0.084 0.000 2.184 96 Y HA -0.205 4.348 4.550 0.005 0.000 0.290 96 Y C 2.174 177.997 175.900 -0.128 0.000 1.129 96 Y CA 0.891 58.936 58.100 -0.091 0.000 1.144 96 Y CB -0.761 37.658 38.460 -0.068 0.000 0.995 96 Y HN -0.052 nan 8.280 nan 0.000 0.513 97 Y N 0.625 120.678 120.300 -0.412 0.000 2.333 97 Y HA -0.075 4.477 4.550 0.004 0.000 0.290 97 Y C 2.311 177.990 175.900 -0.368 0.000 1.144 97 Y CA 1.015 58.803 58.100 -0.520 0.000 1.228 97 Y CB -0.845 37.169 38.460 -0.743 0.000 0.985 97 Y HN 0.139 nan 8.280 nan 0.000 0.542 98 A N 0.190 122.777 122.820 -0.388 0.000 2.070 98 A HA -0.165 4.157 4.320 0.005 0.000 0.220 98 A C 2.111 179.454 177.584 -0.401 0.000 1.159 98 A CA 1.553 53.353 52.037 -0.396 0.000 0.656 98 A CB -0.499 18.383 19.000 -0.196 0.000 0.800 98 A HN 0.518 nan 8.150 nan 0.000 0.453 99 K N -1.114 119.060 120.400 -0.376 0.000 2.459 99 K HA 0.180 4.503 4.320 0.005 0.000 0.193 99 K C 0.007 176.303 176.600 -0.507 0.000 1.030 99 K CA 0.239 56.318 56.287 -0.346 0.000 1.026 99 K CB 0.020 32.372 32.500 -0.247 0.000 0.809 99 K HN 0.513 nan 8.250 nan 0.000 0.504 100 M N 1.146 120.321 119.600 -0.707 0.000 2.472 100 M HA 0.183 4.666 4.480 0.005 0.000 0.331 100 M C -1.826 173.884 176.300 -0.983 0.000 1.170 100 M CA -1.953 52.711 55.300 -1.060 0.000 1.009 100 M CB 1.492 33.362 32.600 -1.217 0.000 1.672 100 M HN -0.221 nan 8.290 nan 0.000 0.453 101 P HA 0.076 nan 4.420 nan 0.000 0.261 101 P C -0.845 176.277 177.300 -0.296 0.000 1.268 101 P CA 0.511 63.291 63.100 -0.534 0.000 0.833 101 P CB 0.062 31.549 31.700 -0.354 0.000 1.231 102 W N 0.525 121.707 121.300 -0.197 0.000 2.750 102 W HA 0.579 5.241 4.660 0.004 0.000 0.547 102 W C -0.098 176.533 176.519 0.186 0.000 1.555 102 W CA -1.119 56.194 57.345 -0.052 0.000 1.449 102 W CB -0.856 28.464 29.460 -0.233 0.000 2.736 102 W HN -0.403 nan 8.180 nan 0.000 0.723 103 L N 1.554 123.151 121.223 0.624 0.000 2.431 103 L HA 0.781 5.124 4.340 0.005 0.000 0.260 103 L C 0.026 177.118 176.870 0.371 0.000 1.098 103 L CA -1.267 53.837 54.840 0.440 0.000 0.800 103 L CB 0.694 42.925 42.059 0.288 0.000 1.210 103 L HN 0.653 nan 8.230 nan 0.000 0.465 104 A N 1.184 124.065 122.820 0.100 0.000 2.520 104 A HA 0.561 4.884 4.320 0.005 0.000 0.298 104 A C -1.295 176.335 177.584 0.078 0.000 1.051 104 A CA -0.552 51.457 52.037 -0.046 0.000 0.690 104 A CB 1.510 20.123 19.000 -0.644 0.000 1.281 104 A HN 0.504 nan 8.150 nan 0.000 0.402 105 L N 3.055 124.373 121.223 0.158 0.000 2.462 105 L HA 0.432 4.775 4.340 0.005 0.000 0.272 105 L C -2.179 174.758 176.870 0.111 0.000 1.166 105 L CA -1.053 53.883 54.840 0.160 0.000 0.880 105 L CB 0.030 42.218 42.059 0.215 0.000 1.142 105 L HN 0.420 nan 8.230 nan 0.000 0.473 106 P HA -0.103 nan 4.420 nan 0.000 0.264 106 P C 0.219 177.416 177.300 -0.173 0.000 1.183 106 P CA 0.341 63.426 63.100 -0.025 0.000 0.763 106 P CB 0.235 31.939 31.700 0.007 0.000 0.807 107 F N 3.675 123.215 119.950 -0.683 0.000 2.171 107 F HA -0.213 4.316 4.527 0.004 0.000 0.300 107 F C 1.647 177.275 175.800 -0.287 0.000 1.090 107 F CA 1.739 59.296 58.000 -0.738 0.000 1.293 107 F CB -0.305 38.017 39.000 -1.130 0.000 1.013 107 F HN 0.289 nan 8.300 nan 0.000 0.486 108 E N -0.281 119.815 120.200 -0.174 0.000 2.267 108 E HA -0.205 4.148 4.350 0.005 0.000 0.197 108 E C 0.775 177.262 176.600 -0.189 0.000 0.998 108 E CA 1.159 57.467 56.400 -0.153 0.000 0.830 108 E CB -0.584 29.094 29.700 -0.036 0.000 0.751 108 E HN 0.271 nan 8.360 nan 0.000 0.491 109 D N 0.282 120.591 120.400 -0.151 0.000 2.619 109 D HA 0.055 4.697 4.640 0.005 0.000 0.224 109 D C 0.591 176.830 176.300 -0.101 0.000 1.133 109 D CA -0.090 53.868 54.000 -0.069 0.000 1.017 109 D CB -0.005 40.823 40.800 0.045 0.000 1.077 109 D HN -0.102 nan 8.370 nan 0.000 0.503 110 R N 1.343 121.728 120.500 -0.192 0.000 2.075 110 R HA -0.038 4.305 4.340 0.005 0.000 0.232 110 R C 1.662 177.934 176.300 -0.046 0.000 1.126 110 R CA 0.731 56.720 56.100 -0.185 0.000 0.963 110 R CB -0.062 30.089 30.300 -0.248 0.000 0.858 110 R HN 0.380 nan 8.270 nan 0.000 0.435 111 K N -0.266 120.111 120.400 -0.037 0.000 2.148 111 K HA -0.049 4.274 4.320 0.005 0.000 0.204 111 K C 2.106 178.852 176.600 0.244 0.000 1.050 111 K CA 1.257 57.577 56.287 0.056 0.000 0.942 111 K CB -0.218 32.224 32.500 -0.096 0.000 0.724 111 K HN 0.257 nan 8.250 nan 0.000 0.446 112 G N 1.699 110.666 108.800 0.278 0.000 2.408 112 G HA2 -0.243 3.720 3.960 0.005 0.000 0.217 112 G HA3 -0.243 3.720 3.960 0.005 0.000 0.217 112 G C 1.414 176.469 174.900 0.259 0.000 1.150 112 G CA 0.381 45.666 45.100 0.308 0.000 0.776 112 G HN 0.129 nan 8.290 nan 0.000 0.542 113 M N 0.932 120.645 119.600 0.188 0.000 2.117 113 M HA -0.021 4.461 4.480 0.005 0.000 0.262 113 M C 2.197 178.652 176.300 0.257 0.000 1.065 113 M CA 1.670 57.098 55.300 0.213 0.000 1.114 113 M CB -0.701 32.007 32.600 0.178 0.000 1.361 113 M HN 0.350 nan 8.290 nan 0.000 0.408 114 E N -0.572 119.742 120.200 0.190 0.000 2.077 114 E HA -0.216 4.137 4.350 0.005 0.000 0.193 114 E C 1.801 178.524 176.600 0.206 0.000 0.989 114 E CA 1.491 57.986 56.400 0.159 0.000 0.800 114 E CB -0.448 29.313 29.700 0.102 0.000 0.746 114 E HN 0.521 nan 8.360 nan 0.000 0.452 115 F N 1.395 121.396 119.950 0.085 0.000 2.095 115 F HA -0.192 4.338 4.527 0.005 0.000 0.298 115 F C 1.857 177.674 175.800 0.028 0.000 1.104 115 F CA 1.395 59.418 58.000 0.039 0.000 1.232 115 F CB -0.116 38.893 39.000 0.016 0.000 0.987 115 F HN -0.080 nan 8.300 nan 0.000 0.475 116 L N -0.972 120.309 121.223 0.097 0.000 2.109 116 L HA -0.179 4.164 4.340 0.005 0.000 0.207 116 L C 2.332 179.358 176.870 0.260 0.000 1.086 116 L CA 1.534 56.421 54.840 0.078 0.000 0.760 116 L CB -1.077 41.061 42.059 0.132 0.000 0.910 116 L HN 0.098 nan 8.230 nan 0.000 0.437 117 T N -1.615 113.145 114.554 0.344 0.000 2.708 117 T HA -0.233 4.120 4.350 0.005 0.000 0.266 117 T C 1.950 176.688 174.700 0.063 0.000 1.037 117 T CA 2.145 64.403 62.100 0.264 0.000 1.146 117 T CB -0.221 68.881 68.868 0.390 0.000 0.865 117 T HN 0.286 nan 8.240 nan 0.000 0.435 118 T N 0.466 115.022 114.554 0.003 0.000 2.904 118 T HA 0.049 4.402 4.350 0.005 0.000 0.267 118 T C 2.175 176.776 174.700 -0.165 0.000 1.059 118 T CA 1.491 63.551 62.100 -0.066 0.000 1.137 118 T CB -0.741 68.097 68.868 -0.050 0.000 0.879 118 T HN 0.452 nan 8.240 nan 0.000 0.467 119 G N 0.020 108.622 108.800 -0.329 0.000 2.440 119 G HA2 -0.127 3.836 3.960 0.005 0.000 0.218 119 G HA3 -0.127 3.836 3.960 0.005 0.000 0.218 119 G C 0.955 175.575 174.900 -0.467 0.000 1.154 119 G CA 0.539 45.321 45.100 -0.530 0.000 0.767 119 G HN 0.557 nan 8.290 nan 0.000 0.552 120 F N 0.763 120.641 119.950 -0.120 0.000 2.693 120 F HA 0.262 4.791 4.527 0.004 0.000 0.303 120 F C 0.627 176.350 175.800 -0.128 0.000 1.097 120 F CA -0.749 57.187 58.000 -0.106 0.000 1.330 120 F CB 0.197 39.126 39.000 -0.118 0.000 1.067 120 F HN 0.025 nan 8.300 nan 0.000 0.565 121 D N 0.629 121.036 120.400 0.012 0.000 2.723 121 D HA -0.152 4.491 4.640 0.005 0.000 0.236 121 D C -0.389 175.899 176.300 -0.020 0.000 1.138 121 D CA 0.321 54.318 54.000 -0.005 0.000 0.676 121 D CB -1.264 39.536 40.800 -0.000 0.000 1.069 121 D HN -0.032 nan 8.370 nan 0.000 0.430 122 V N 1.131 121.008 119.914 -0.063 0.000 2.415 122 V HA 0.010 4.133 4.120 0.005 0.000 0.267 122 V C 1.499 177.659 176.094 0.109 0.000 1.042 122 V CA 0.339 62.569 62.300 -0.118 0.000 1.000 122 V CB 1.442 32.983 31.823 -0.469 0.000 1.015 122 V HN 0.017 nan 8.190 nan 0.000 0.478 123 K N 2.463 122.919 120.400 0.094 0.000 2.360 123 K HA 0.228 4.550 4.320 0.005 0.000 0.196 123 K C 0.622 177.389 176.600 0.279 0.000 1.049 123 K CA 0.294 56.692 56.287 0.185 0.000 1.049 123 K CB 0.832 33.383 32.500 0.086 0.000 0.881 123 K HN 0.793 nan 8.250 nan 0.000 0.542 124 S N 0.001 115.793 115.700 0.154 0.000 2.596 124 S HA 0.721 5.194 4.470 0.005 0.000 0.270 124 S C -0.432 174.042 174.600 -0.209 0.000 1.155 124 S CA -1.100 57.154 58.200 0.090 0.000 0.827 124 S CB 1.579 64.812 63.200 0.054 0.000 1.130 124 S HN 0.135 nan 8.310 nan 0.000 0.467 125 I N -1.791 118.622 120.570 -0.261 0.000 2.892 125 I HA 0.745 4.918 4.170 0.005 0.000 0.306 125 I C -2.882 173.101 176.117 -0.223 0.000 1.078 125 I CA -2.866 58.199 61.300 -0.392 0.000 1.032 125 I CB 2.184 39.775 38.000 -0.682 0.000 1.229 125 I HN 0.430 nan 8.210 nan 0.000 0.435 126 P HA 0.267 nan 4.420 nan 0.000 0.275 126 P C -0.765 176.429 177.300 -0.176 0.000 1.227 126 P CA 0.072 63.082 63.100 -0.149 0.000 0.781 126 P CB 1.228 32.962 31.700 0.057 0.000 0.906 127 T N 2.794 117.291 114.554 -0.095 0.000 2.893 127 T HA 0.489 4.841 4.350 0.005 0.000 0.293 127 T C -0.916 173.882 174.700 0.163 0.000 1.027 127 T CA -0.352 61.709 62.100 -0.065 0.000 0.988 127 T CB 1.143 69.899 68.868 -0.188 0.000 1.043 127 T HN 0.239 nan 8.240 nan 0.000 0.461 128 L N 3.922 125.188 121.223 0.072 0.000 2.404 128 L HA 0.715 5.058 4.340 0.005 0.000 0.272 128 L C -1.328 175.603 176.870 0.102 0.000 0.980 128 L CA -0.518 54.404 54.840 0.136 0.000 0.836 128 L CB 1.474 43.526 42.059 -0.012 0.000 1.238 128 L HN 0.470 nan 8.230 nan 0.000 0.408 129 V N 4.250 124.256 119.914 0.153 0.000 2.417 129 V HA 0.750 4.873 4.120 0.005 0.000 0.291 129 V C 0.618 176.698 176.094 -0.023 0.000 1.024 129 V CA -0.441 61.845 62.300 -0.024 0.000 0.861 129 V CB 1.474 33.096 31.823 -0.336 0.000 0.985 129 V HN 0.851 nan 8.190 nan 0.000 0.436 130 G N 3.266 112.024 108.800 -0.069 0.000 2.348 130 G HA2 0.652 4.615 3.960 0.005 0.000 0.312 130 G HA3 0.652 4.615 3.960 0.005 0.000 0.312 130 G C -0.628 174.041 174.900 -0.386 0.000 1.126 130 G CA -0.349 44.483 45.100 -0.448 0.000 0.865 130 G HN 1.048 nan 8.290 nan 0.000 0.474 131 V N -0.300 119.327 119.914 -0.478 0.000 3.078 131 V HA 0.686 4.809 4.120 0.005 0.000 0.311 131 V C -0.600 175.369 176.094 -0.209 0.000 1.138 131 V CA -1.305 60.853 62.300 -0.236 0.000 1.007 131 V CB 2.160 33.879 31.823 -0.175 0.000 1.045 131 V HN 0.721 nan 8.190 nan 0.000 0.432 132 E N 2.091 122.258 120.200 -0.056 0.000 2.167 132 E HA 0.555 4.908 4.350 0.005 0.000 0.284 132 E C 0.998 177.629 176.600 0.051 0.000 1.016 132 E CA 0.062 56.445 56.400 -0.028 0.000 0.817 132 E CB 1.955 31.654 29.700 -0.001 0.000 1.080 132 E HN 0.949 nan 8.360 nan 0.000 0.397 133 A N 4.263 127.106 122.820 0.039 0.000 1.877 133 A HA -0.231 4.091 4.320 0.005 0.000 0.216 133 A C 1.477 179.127 177.584 0.109 0.000 1.186 133 A CA 1.620 53.716 52.037 0.098 0.000 0.620 133 A CB -0.179 18.867 19.000 0.077 0.000 0.822 133 A HN 0.571 nan 8.150 nan 0.000 0.443 134 D N -0.120 120.322 120.400 0.071 0.000 2.097 134 D HA -0.102 4.540 4.640 0.005 0.000 0.197 134 D C 2.524 178.862 176.300 0.062 0.000 0.984 134 D CA 1.998 56.035 54.000 0.062 0.000 0.826 134 D CB -0.354 40.471 40.800 0.042 0.000 0.973 134 D HN 0.572 nan 8.370 nan 0.000 0.460 135 S N -1.161 114.575 115.700 0.060 0.000 2.446 135 S HA 0.191 4.664 4.470 0.005 0.000 0.225 135 S C 1.904 176.546 174.600 0.070 0.000 1.016 135 S CA 0.878 59.110 58.200 0.053 0.000 0.943 135 S CB 0.273 63.499 63.200 0.044 0.000 0.786 135 S HN 0.342 nan 8.310 nan 0.000 0.508 136 G N 1.716 110.592 108.800 0.127 0.000 2.159 136 G HA2 -0.243 3.720 3.960 0.005 0.000 0.256 136 G HA3 -0.243 3.720 3.960 0.005 0.000 0.256 136 G C -0.098 174.950 174.900 0.248 0.000 0.977 136 G CA 0.075 45.300 45.100 0.208 0.000 0.652 136 G HN 0.517 nan 8.290 nan 0.000 0.531 137 N N 0.256 119.052 118.700 0.160 0.000 2.399 137 N HA 0.460 5.203 4.740 0.005 0.000 0.250 137 N C 0.645 176.260 175.510 0.175 0.000 1.272 137 N CA -0.026 53.111 53.050 0.144 0.000 0.928 137 N CB 0.548 39.078 38.487 0.073 0.000 1.158 137 N HN 0.168 nan 8.380 nan 0.000 0.463 138 I N 1.754 122.424 120.570 0.167 0.000 2.392 138 I HA 0.246 4.419 4.170 0.005 0.000 0.295 138 I C 1.485 177.633 176.117 0.051 0.000 0.985 138 I CA -0.332 61.057 61.300 0.150 0.000 1.221 138 I CB 0.864 39.017 38.000 0.254 0.000 1.366 138 I HN 0.483 nan 8.210 nan 0.000 0.467 139 I N 2.570 123.131 120.570 -0.016 0.000 2.685 139 I HA 0.037 4.209 4.170 0.005 0.000 0.251 139 I C 0.933 177.046 176.117 -0.006 0.000 1.102 139 I CA 0.919 62.192 61.300 -0.045 0.000 1.442 139 I CB 0.326 38.244 38.000 -0.138 0.000 1.194 139 I HN 0.703 nan 8.210 nan 0.000 0.448 140 T N -1.169 113.383 114.554 -0.003 0.000 2.827 140 T HA 0.172 4.525 4.350 0.005 0.000 0.328 140 T C 0.190 174.882 174.700 -0.013 0.000 1.598 140 T CA -0.067 62.042 62.100 0.016 0.000 1.043 140 T CB 1.292 70.189 68.868 0.049 0.000 1.447 140 T HN 0.230 nan 8.240 nan 0.000 0.491 141 T N 0.248 114.788 114.554 -0.024 0.000 3.069 141 T HA 0.280 4.633 4.350 0.005 0.000 0.252 141 T C 0.662 175.316 174.700 -0.076 0.000 1.053 141 T CA 0.067 62.126 62.100 -0.068 0.000 0.964 141 T CB 0.006 68.842 68.868 -0.053 0.000 1.005 141 T HN 0.579 nan 8.240 nan 0.000 0.532 142 Q N 0.342 120.100 119.800 -0.071 0.000 2.263 142 Q HA 0.568 4.911 4.340 0.005 0.000 0.337 142 Q C 1.441 177.328 176.000 -0.188 0.000 0.906 142 Q CA -0.288 55.439 55.803 -0.128 0.000 1.124 142 Q CB 0.795 29.462 28.738 -0.117 0.000 1.255 142 Q HN 0.562 nan 8.270 nan 0.000 0.435 143 A N 0.794 123.526 122.820 -0.147 0.000 2.066 143 A HA -0.133 4.190 4.320 0.005 0.000 0.218 143 A C 2.044 179.352 177.584 -0.460 0.000 1.157 143 A CA 0.787 52.669 52.037 -0.257 0.000 0.670 143 A CB -0.154 18.849 19.000 0.006 0.000 0.804 143 A HN 0.306 nan 8.150 nan 0.000 0.453 144 R N -0.272 120.006 120.500 -0.370 0.000 2.083 144 R HA -0.141 4.202 4.340 0.005 0.000 0.237 144 R C 2.042 178.056 176.300 -0.477 0.000 1.137 144 R CA 2.132 57.932 56.100 -0.501 0.000 0.951 144 R CB -0.796 29.115 30.300 -0.649 0.000 0.851 144 R HN 0.459 nan 8.270 nan 0.000 0.434 145 T N 1.267 115.572 114.554 -0.415 0.000 2.685 145 T HA -0.190 4.163 4.350 0.005 0.000 0.268 145 T C 1.744 176.178 174.700 -0.443 0.000 1.034 145 T CA 1.817 63.704 62.100 -0.356 0.000 1.149 145 T CB -0.077 68.614 68.868 -0.296 0.000 0.860 145 T HN 0.197 nan 8.240 nan 0.000 0.449 146 M N 0.355 119.526 119.600 -0.714 0.000 2.388 146 M HA 0.112 4.595 4.480 0.005 0.000 0.265 146 M C 2.432 178.147 176.300 -0.975 0.000 1.088 146 M CA 0.578 55.227 55.300 -1.085 0.000 1.134 146 M CB -1.255 30.051 32.600 -2.157 0.000 1.384 146 M HN 0.123 nan 8.290 nan 0.000 0.447 147 V N 0.075 119.467 119.914 -0.869 0.000 2.407 147 V HA -0.204 3.919 4.120 0.005 0.000 0.248 147 V C 2.533 178.512 176.094 -0.192 0.000 1.055 147 V CA 1.385 63.314 62.300 -0.618 0.000 1.049 147 V CB -0.632 30.895 31.823 -0.494 0.000 0.662 147 V HN 0.209 nan 8.190 nan 0.000 0.455 148 V N -0.268 119.559 119.914 -0.145 0.000 2.323 148 V HA -0.200 3.923 4.120 0.005 0.000 0.244 148 V C 2.301 178.369 176.094 -0.044 0.000 1.041 148 V CA 2.201 64.480 62.300 -0.035 0.000 1.025 148 V CB -0.591 31.209 31.823 -0.039 0.000 0.656 148 V HN 0.522 nan 8.190 nan 0.000 0.451 149 K N -0.202 120.126 120.400 -0.120 0.000 2.228 149 K HA -0.104 4.219 4.320 0.005 0.000 0.202 149 K C 0.616 177.212 176.600 -0.007 0.000 1.051 149 K CA 1.278 57.519 56.287 -0.076 0.000 0.960 149 K CB 0.164 32.584 32.500 -0.132 0.000 0.743 149 K HN 0.413 nan 8.250 nan 0.000 0.458 150 D N 0.397 120.806 120.400 0.015 0.000 2.749 150 D HA 0.148 4.791 4.640 0.005 0.000 0.338 150 D C -1.957 174.554 176.300 0.350 0.000 1.236 150 D CA -2.162 51.950 54.000 0.187 0.000 0.845 150 D CB 1.243 42.223 40.800 0.300 0.000 1.080 150 D HN 0.031 nan 8.370 nan 0.000 0.497 151 P HA -0.087 nan 4.420 nan 0.000 0.225 151 P C 0.658 178.201 177.300 0.405 0.000 1.148 151 P CA 0.709 64.066 63.100 0.428 0.000 0.779 151 P CB 0.570 32.429 31.700 0.265 0.000 0.780 152 E N -0.486 119.877 120.200 0.272 0.000 2.489 152 E HA 0.192 4.545 4.350 0.005 0.000 0.193 152 E C 1.144 177.723 176.600 -0.035 0.000 1.057 152 E CA 0.214 56.732 56.400 0.198 0.000 0.866 152 E CB -0.442 29.344 29.700 0.143 0.000 0.916 152 E HN 0.165 nan 8.360 nan 0.000 0.500 153 A N 1.265 124.106 122.820 0.034 0.000 2.872 153 A HA -0.326 3.996 4.320 0.005 0.000 0.273 153 A C 1.330 178.932 177.584 0.030 0.000 1.442 153 A CA 1.440 53.467 52.037 -0.017 0.000 0.801 153 A CB -2.248 16.283 19.000 -0.781 0.000 1.031 153 A HN 0.316 nan 8.150 nan 0.000 0.582 154 K N -0.697 119.780 120.400 0.129 0.000 2.148 154 K HA -0.106 4.217 4.320 0.005 0.000 0.204 154 K C 0.477 177.139 176.600 0.103 0.000 1.050 154 K CA 1.453 57.799 56.287 0.098 0.000 0.942 154 K CB -0.056 32.510 32.500 0.109 0.000 0.724 154 K HN 0.609 nan 8.250 nan 0.000 0.446 155 D N -0.369 120.140 120.400 0.181 0.000 2.440 155 D HA 0.036 4.679 4.640 0.005 0.000 0.216 155 D C -0.220 175.960 176.300 -0.201 0.000 1.150 155 D CA -0.290 53.784 54.000 0.123 0.000 0.832 155 D CB -0.095 40.877 40.800 0.287 0.000 0.992 155 D HN -0.006 nan 8.370 nan 0.000 0.502 156 F N 3.626 123.199 119.950 -0.629 0.000 2.602 156 F HA 0.097 4.626 4.527 0.004 0.000 0.367 156 F C -1.244 174.185 175.800 -0.619 0.000 1.126 156 F CA -1.117 56.151 58.000 -1.220 0.000 1.321 156 F CB 0.894 39.400 39.000 -0.824 0.000 1.094 156 F HN -0.138 nan 8.300 nan 0.000 0.594 157 P HA 0.035 nan 4.420 nan 0.000 0.254 157 P C -1.103 175.756 177.300 -0.736 0.000 1.494 157 P CA 0.140 62.151 63.100 -1.815 0.000 0.961 157 P CB -0.152 30.679 31.700 -1.450 0.000 1.493 158 W N -0.739 120.432 121.300 -0.215 0.000 5.043 158 W HA -0.100 4.563 4.660 0.005 0.000 0.411 158 W C -2.330 174.124 176.519 -0.108 0.000 1.609 158 W CA -1.035 56.237 57.345 -0.121 0.000 0.894 158 W CB -2.825 26.571 29.460 -0.106 0.000 2.818 158 W HN 0.245 nan 8.180 nan 0.000 1.308 159 P HA -0.006 nan 4.420 nan 0.000 0.268 159 P C 0.793 178.119 177.300 0.043 0.000 1.205 159 P CA 0.461 63.572 63.100 0.019 0.000 0.771 159 P CB 0.661 32.353 31.700 -0.013 0.000 0.858 160 N N 1.894 120.613 118.700 0.032 0.000 2.740 160 N HA -0.146 4.597 4.740 0.005 0.000 0.248 160 N C 0.606 176.130 175.510 0.022 0.000 1.062 160 N CA 0.644 53.708 53.050 0.024 0.000 0.704 160 N CB -1.538 36.960 38.487 0.019 0.000 0.968 160 N HN 0.097 nan 8.380 nan 0.000 0.547 161 V N -0.053 119.875 119.914 0.023 0.000 2.546 161 V HA -0.252 3.871 4.120 0.005 0.000 0.254 161 V C 1.913 177.994 176.094 -0.021 0.000 1.076 161 V CA 2.236 64.532 62.300 -0.007 0.000 1.087 161 V CB -0.337 31.458 31.823 -0.046 0.000 0.674 161 V HN 0.444 nan 8.190 nan 0.000 0.470 162 E N 0.562 120.754 120.200 -0.013 0.000 2.331 162 E HA -0.152 4.201 4.350 0.005 0.000 0.199 162 E C 2.157 178.750 176.600 -0.010 0.000 1.008 162 E CA 1.126 57.518 56.400 -0.015 0.000 0.843 162 E CB -0.491 29.206 29.700 -0.004 0.000 0.761 162 E HN 0.648 nan 8.360 nan 0.000 0.507 163 A N 0.704 123.521 122.820 -0.004 0.000 2.067 163 A HA -0.000 4.323 4.320 0.005 0.000 0.219 163 A C 1.612 179.192 177.584 -0.007 0.000 1.158 163 A CA 1.286 53.322 52.037 -0.002 0.000 0.661 163 A CB -0.771 18.232 19.000 0.004 0.000 0.801 163 A HN 0.252 nan 8.150 nan 0.000 0.452 164 K N -0.227 120.165 120.400 -0.013 0.000 2.336 164 K HA 0.463 4.786 4.320 0.005 0.000 0.262 164 K C 0.359 176.948 176.600 -0.018 0.000 0.992 164 K CA 0.533 56.810 56.287 -0.017 0.000 0.927 164 K CB -0.515 31.967 32.500 -0.029 0.000 0.956 164 K HN 0.959 nan 8.250 nan 0.000 0.495 165 K N 0.000 120.390 120.400 -0.017 0.000 2.780 165 K HA 0.000 4.323 4.320 0.005 0.000 0.191 165 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 165 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543