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 2eks_1_C DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.624 176.600 0.040 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.022 0.000 0.838 1 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 2 V N 5.050 124.970 119.914 0.011 0.000 2.318 2 V HA 0.385 4.501 4.120 -0.006 0.000 0.271 2 V C -0.194 175.946 176.094 0.076 0.000 1.030 2 V CA -0.567 61.799 62.300 0.110 0.000 0.844 2 V CB 0.098 31.977 31.823 0.095 0.000 1.015 2 V HN 0.554 nan 8.190 nan 0.000 0.460 3 F N 2.661 122.635 119.950 0.040 0.000 2.496 3 F HA 0.498 5.021 4.527 -0.008 0.000 0.344 3 F C 1.345 177.078 175.800 -0.112 0.000 1.155 3 F CA 0.718 58.671 58.000 -0.078 0.000 1.302 3 F CB 0.690 39.565 39.000 -0.209 0.000 1.159 3 F HN 0.527 nan 8.300 nan 0.000 0.595 4 G N 1.840 110.665 108.800 0.041 0.000 2.448 4 G HA2 0.263 4.220 3.960 -0.006 0.000 0.285 4 G HA3 0.263 4.220 3.960 -0.006 0.000 0.285 4 G C 0.690 175.496 174.900 -0.157 0.000 1.176 4 G CA -0.619 44.480 45.100 -0.001 0.000 0.852 4 G HN 0.761 nan 8.290 nan 0.000 0.530 5 R N 0.343 120.766 120.500 -0.128 0.000 2.103 5 R HA -0.155 4.181 4.340 -0.006 0.000 0.234 5 R C 2.369 178.594 176.300 -0.124 0.000 1.132 5 R CA 2.347 58.330 56.100 -0.196 0.000 0.925 5 R CB -0.691 29.693 30.300 0.140 0.000 0.842 5 R HN 0.549 nan 8.270 nan 0.000 0.430 6 c N 0.592 119.178 118.600 -0.024 0.000 2.435 6 c HA -0.039 4.528 4.570 -0.006 0.000 0.279 6 c C 2.539 176.627 174.090 -0.004 0.000 1.321 6 c CA 0.795 57.122 56.329 -0.002 0.000 1.752 6 c CB -0.851 41.667 42.510 0.015 0.000 1.959 6 c HN 0.668 nan 8.230 nan 0.000 0.500 7 E N 0.682 120.887 120.200 0.008 0.000 2.051 7 E HA -0.250 4.097 4.350 -0.006 0.000 0.192 7 E C 2.057 178.725 176.600 0.113 0.000 0.991 7 E CA 1.246 57.691 56.400 0.074 0.000 0.799 7 E CB -0.210 29.545 29.700 0.091 0.000 0.748 7 E HN 0.496 nan 8.360 nan 0.000 0.449 8 L N 0.910 122.146 121.223 0.021 0.000 2.056 8 L HA -0.052 4.284 4.340 -0.006 0.000 0.207 8 L C 2.309 179.055 176.870 -0.207 0.000 1.078 8 L CA 2.160 56.838 54.840 -0.271 0.000 0.749 8 L CB -0.791 40.891 42.059 -0.629 0.000 0.901 8 L HN 0.201 nan 8.230 nan 0.000 0.433 9 A N -0.355 122.392 122.820 -0.123 0.000 1.908 9 A HA -0.176 4.141 4.320 -0.006 0.000 0.218 9 A C 2.457 180.028 177.584 -0.022 0.000 1.181 9 A CA 2.090 54.102 52.037 -0.042 0.000 0.627 9 A CB -1.234 17.777 19.000 0.018 0.000 0.818 9 A HN 0.589 nan 8.150 nan 0.000 0.445 10 A N -0.328 122.489 122.820 -0.006 0.000 1.898 10 A HA 0.193 4.509 4.320 -0.006 0.000 0.216 10 A C 2.520 180.115 177.584 0.020 0.000 1.181 10 A CA 2.066 54.112 52.037 0.014 0.000 0.620 10 A CB -1.026 17.990 19.000 0.027 0.000 0.819 10 A HN 1.066 nan 8.150 nan 0.000 0.442 11 A N -0.422 122.409 122.820 0.019 0.000 1.877 11 A HA -0.141 4.175 4.320 -0.006 0.000 0.216 11 A C 2.272 179.872 177.584 0.026 0.000 1.186 11 A CA 1.875 53.944 52.037 0.054 0.000 0.620 11 A CB -0.570 18.442 19.000 0.019 0.000 0.822 11 A HN 0.523 nan 8.150 nan 0.000 0.443 12 M N -1.071 118.463 119.600 -0.111 0.000 2.159 12 M HA -0.152 4.325 4.480 -0.006 0.000 0.263 12 M C 2.216 178.465 176.300 -0.085 0.000 1.063 12 M CA 1.969 57.176 55.300 -0.154 0.000 1.110 12 M CB -0.239 32.242 32.600 -0.198 0.000 1.374 12 M HN 0.391 nan 8.290 nan 0.000 0.411 13 K N 0.865 121.243 120.400 -0.037 0.000 2.057 13 K HA -0.182 4.134 4.320 -0.006 0.000 0.207 13 K C 1.904 178.493 176.600 -0.018 0.000 1.049 13 K CA 1.552 57.829 56.287 -0.017 0.000 0.931 13 K CB -0.204 32.300 32.500 0.007 0.000 0.714 13 K HN -0.008 nan 8.250 nan 0.000 0.440 14 R N 0.009 120.509 120.500 -0.001 0.000 2.115 14 R HA -0.043 4.294 4.340 -0.006 0.000 0.230 14 R C 1.379 177.612 176.300 -0.113 0.000 1.111 14 R CA 1.711 57.788 56.100 -0.039 0.000 0.976 14 R CB -0.585 29.704 30.300 -0.018 0.000 0.870 14 R HN 0.456 nan 8.270 nan 0.000 0.445 15 H N -0.782 118.214 119.070 -0.123 0.000 2.547 15 H HA 0.171 4.726 4.556 -0.001 0.000 0.274 15 H C 0.392 175.595 175.328 -0.208 0.000 1.024 15 H CA 0.679 56.628 56.048 -0.164 0.000 1.155 15 H CB 0.145 29.784 29.762 -0.205 0.000 1.344 15 H HN 0.513 nan 8.280 nan 0.000 0.598 16 G N 1.316 110.060 108.800 -0.093 0.000 2.221 16 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.265 16 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.265 16 G C 0.951 175.754 174.900 -0.162 0.000 1.041 16 G CA 0.318 45.362 45.100 -0.093 0.000 0.807 16 G HN 0.435 nan 8.290 nan 0.000 0.502 17 L N -0.518 120.540 121.223 -0.275 0.000 2.477 17 L HA 0.182 4.519 4.340 -0.006 0.000 0.220 17 L C 1.282 178.070 176.870 -0.137 0.000 1.106 17 L CA 0.193 54.720 54.840 -0.522 0.000 0.851 17 L CB 0.091 41.545 42.059 -1.008 0.000 0.994 17 L HN 0.267 nan 8.230 nan 0.000 0.462 18 D N 1.426 121.834 120.400 0.013 0.000 2.382 18 D HA -0.052 4.585 4.640 -0.006 0.000 0.259 18 D C 0.742 177.153 176.300 0.184 0.000 1.224 18 D CA 0.546 54.632 54.000 0.144 0.000 0.894 18 D CB -0.073 40.786 40.800 0.098 0.000 1.127 18 D HN 0.172 nan 8.370 nan 0.000 0.487 19 N N 2.926 121.787 118.700 0.269 0.000 2.776 19 N HA -0.303 4.434 4.740 -0.006 0.000 0.250 19 N C -0.991 174.658 175.510 0.231 0.000 1.112 19 N CA -0.078 53.103 53.050 0.218 0.000 0.733 19 N CB -1.150 37.409 38.487 0.120 0.000 1.097 19 N HN 0.476 nan 8.380 nan 0.000 0.558 20 Y N 2.066 122.502 120.300 0.227 0.000 2.496 20 Y HA 0.127 4.673 4.550 -0.007 0.000 0.334 20 Y C 0.841 176.916 175.900 0.291 0.000 1.080 20 Y CA 0.359 58.568 58.100 0.181 0.000 1.355 20 Y CB 0.360 38.863 38.460 0.072 0.000 1.193 20 Y HN 0.096 nan 8.280 nan 0.000 0.523 21 R N 4.343 124.651 120.500 -0.320 0.000 3.405 21 R HA -0.218 4.118 4.340 -0.006 0.000 0.258 21 R C 1.038 177.290 176.300 -0.080 0.000 1.030 21 R CA 0.986 56.969 56.100 -0.194 0.000 0.691 21 R CB -2.197 28.003 30.300 -0.166 0.000 1.093 21 R HN 1.416 nan 8.270 nan 0.000 0.448 22 G N -1.901 106.857 108.800 -0.069 0.000 2.176 22 G HA2 -0.369 3.588 3.960 -0.006 0.000 0.253 22 G HA3 -0.369 3.588 3.960 -0.006 0.000 0.253 22 G C -0.283 174.495 174.900 -0.204 0.000 0.979 22 G CA 0.372 45.371 45.100 -0.169 0.000 0.641 22 G HN 0.368 nan 8.290 nan 0.000 0.530 23 Y N 2.555 122.949 120.300 0.157 0.000 2.434 23 Y HA 0.539 5.085 4.550 -0.007 0.000 0.341 23 Y C 1.208 177.270 175.900 0.270 0.000 0.965 23 Y CA -0.435 57.750 58.100 0.142 0.000 1.205 23 Y CB 1.059 39.511 38.460 -0.013 0.000 1.121 23 Y HN 0.380 nan 8.280 nan 0.000 0.507 24 S N 2.232 118.113 115.700 0.301 0.000 2.566 24 S HA -0.056 4.411 4.470 -0.006 0.000 0.280 24 S C 1.248 176.069 174.600 0.369 0.000 1.343 24 S CA -0.715 57.652 58.200 0.277 0.000 1.036 24 S CB 0.719 64.036 63.200 0.195 0.000 0.866 24 S HN 0.771 nan 8.310 nan 0.000 0.526 25 L N 3.022 124.445 121.223 0.334 0.000 2.089 25 L HA 0.015 4.352 4.340 -0.006 0.000 0.213 25 L C 2.405 179.468 176.870 0.321 0.000 1.079 25 L CA 2.475 57.528 54.840 0.355 0.000 0.758 25 L CB -1.511 40.667 42.059 0.199 0.000 0.891 25 L HN 1.006 nan 8.230 nan 0.000 0.433 26 G N -0.799 108.158 108.800 0.262 0.000 2.469 26 G HA2 -0.338 3.618 3.960 -0.006 0.000 0.220 26 G HA3 -0.338 3.618 3.960 -0.006 0.000 0.220 26 G C 1.488 176.509 174.900 0.202 0.000 1.136 26 G CA 0.909 46.172 45.100 0.271 0.000 0.759 26 G HN 0.514 nan 8.290 nan 0.000 0.562 27 N N 0.352 119.137 118.700 0.143 0.000 2.104 27 N HA -0.137 4.599 4.740 -0.006 0.000 0.190 27 N C 2.005 177.381 175.510 -0.223 0.000 1.024 27 N CA 1.489 54.548 53.050 0.015 0.000 0.853 27 N CB -0.325 38.086 38.487 -0.128 0.000 1.008 27 N HN 0.613 nan 8.380 nan 0.000 0.424 28 W N 1.136 122.380 121.300 -0.093 0.000 2.418 28 W HA -0.008 4.651 4.660 -0.002 0.000 0.292 28 W C 2.370 178.770 176.519 -0.199 0.000 1.213 28 W CA -0.014 57.187 57.345 -0.240 0.000 1.283 28 W CB -0.809 28.510 29.460 -0.235 0.000 1.119 28 W HN -0.195 nan 8.180 nan 0.000 0.542 29 V N -0.297 119.680 119.914 0.106 0.000 2.358 29 V HA -0.330 3.787 4.120 -0.006 0.000 0.246 29 V C 2.207 178.221 176.094 -0.132 0.000 1.047 29 V CA 1.765 64.109 62.300 0.074 0.000 1.035 29 V CB -1.262 30.673 31.823 0.186 0.000 0.658 29 V HN 0.428 nan 8.190 nan 0.000 0.452 30 c N 0.435 118.815 118.600 -0.367 0.000 2.429 30 c HA -0.093 4.473 4.570 -0.006 0.000 0.277 30 c C 3.104 176.990 174.090 -0.338 0.000 1.262 30 c CA 0.875 56.731 56.329 -0.789 0.000 1.733 30 c CB -1.206 40.971 42.510 -0.555 0.000 2.010 30 c HN 0.583 nan 8.230 nan 0.000 0.483 31 A N 0.374 123.093 122.820 -0.168 0.000 1.902 31 A HA 0.064 4.380 4.320 -0.006 0.000 0.217 31 A C 2.474 179.935 177.584 -0.205 0.000 1.181 31 A CA 2.328 54.273 52.037 -0.154 0.000 0.623 31 A CB -1.194 17.561 19.000 -0.408 0.000 0.818 31 A HN 0.856 nan 8.150 nan 0.000 0.443 32 A N -0.155 122.547 122.820 -0.197 0.000 1.930 32 A HA -0.125 4.192 4.320 -0.006 0.000 0.217 32 A C 2.045 179.469 177.584 -0.267 0.000 1.175 32 A CA 2.340 54.303 52.037 -0.122 0.000 0.627 32 A CB -0.397 18.627 19.000 0.040 0.000 0.815 32 A HN 0.508 nan 8.150 nan 0.000 0.443 33 K N -0.388 119.679 120.400 -0.556 0.000 2.009 33 K HA -0.108 4.209 4.320 -0.006 0.000 0.210 33 K C 1.288 177.373 176.600 -0.858 0.000 1.049 33 K CA 1.988 57.562 56.287 -1.188 0.000 0.929 33 K CB -0.698 30.871 32.500 -1.552 0.000 0.714 33 K HN 0.346 nan 8.250 nan 0.000 0.440 34 F N 1.126 120.846 119.950 -0.383 0.000 2.558 34 F HA 0.098 4.622 4.527 -0.006 0.000 0.298 34 F C 2.085 177.805 175.800 -0.133 0.000 1.119 34 F CA 0.622 58.490 58.000 -0.220 0.000 1.451 34 F CB 0.070 38.963 39.000 -0.179 0.000 1.091 34 F HN 0.115 nan 8.300 nan 0.000 0.563 35 E N -0.502 119.696 120.200 -0.003 0.000 2.140 35 E HA -0.034 4.313 4.350 -0.006 0.000 0.191 35 E C 1.891 178.490 176.600 -0.002 0.000 0.973 35 E CA 1.480 57.900 56.400 0.035 0.000 0.829 35 E CB -0.123 29.602 29.700 0.041 0.000 0.781 35 E HN 0.385 nan 8.360 nan 0.000 0.466 36 S N -0.775 114.884 115.700 -0.068 0.000 2.817 36 S HA 0.092 4.558 4.470 -0.006 0.000 0.262 36 S C 0.337 174.877 174.600 -0.100 0.000 1.051 36 S CA 0.144 58.317 58.200 -0.046 0.000 1.185 36 S CB 0.156 63.362 63.200 0.009 0.000 1.152 36 S HN 0.071 nan 8.310 nan 0.000 0.653 37 N N 1.246 119.784 118.700 -0.269 0.000 2.740 37 N HA -0.211 4.525 4.740 -0.006 0.000 0.248 37 N C -0.450 174.930 175.510 -0.216 0.000 1.062 37 N CA 0.859 53.668 53.050 -0.402 0.000 0.704 37 N CB -2.440 35.922 38.487 -0.209 0.000 0.968 37 N HN 0.576 nan 8.380 nan 0.000 0.547 38 F N -3.516 116.404 119.950 -0.050 0.000 3.034 38 F HA -0.270 4.255 4.527 -0.004 0.000 0.286 38 F C 0.833 176.692 175.800 0.099 0.000 0.804 38 F CA 0.659 58.669 58.000 0.017 0.000 1.161 38 F CB -2.026 37.018 39.000 0.073 0.000 1.317 38 F HN 0.438 nan 8.300 nan 0.000 0.453 39 N N 0.892 119.711 118.700 0.199 0.000 2.439 39 N HA 0.219 4.956 4.740 -0.006 0.000 0.249 39 N C 1.263 176.860 175.510 0.146 0.000 1.003 39 N CA 0.745 53.891 53.050 0.160 0.000 0.942 39 N CB 1.231 39.772 38.487 0.090 0.000 1.115 39 N HN 0.256 nan 8.380 nan 0.000 0.505 40 T N 0.623 115.285 114.554 0.180 0.000 3.007 40 T HA -0.093 4.254 4.350 -0.006 0.000 0.270 40 T C 1.018 175.789 174.700 0.118 0.000 1.107 40 T CA 1.133 63.325 62.100 0.153 0.000 1.118 40 T CB 0.023 69.003 68.868 0.188 0.000 0.889 40 T HN 0.540 nan 8.240 nan 0.000 0.506 41 Q N 0.727 120.587 119.800 0.101 0.000 2.319 41 Q HA 0.489 4.825 4.340 -0.006 0.000 0.202 41 Q C 0.860 176.906 176.000 0.077 0.000 0.896 41 Q CA -0.257 55.599 55.803 0.089 0.000 0.942 41 Q CB 0.219 28.998 28.738 0.069 0.000 1.083 41 Q HN 0.686 nan 8.270 nan 0.000 0.510 42 A N 1.317 124.180 122.820 0.070 0.000 2.561 42 A HA 0.223 4.540 4.320 -0.006 0.000 0.234 42 A C 0.021 177.616 177.584 0.018 0.000 1.055 42 A CA 0.660 52.722 52.037 0.042 0.000 0.756 42 A CB 0.332 19.357 19.000 0.041 0.000 0.986 42 A HN 0.105 nan 8.150 nan 0.000 0.505 43 T N 1.954 116.488 114.554 -0.034 0.000 3.041 43 T HA 0.487 4.833 4.350 -0.006 0.000 0.321 43 T C -0.989 173.635 174.700 -0.127 0.000 1.184 43 T CA -0.581 61.434 62.100 -0.142 0.000 1.050 43 T CB 1.257 70.029 68.868 -0.160 0.000 1.159 43 T HN 0.796 nan 8.240 nan 0.000 0.469 44 N N 1.483 120.082 118.700 -0.168 0.000 2.480 44 N HA 0.285 5.022 4.740 -0.006 0.000 0.289 44 N C -0.787 174.655 175.510 -0.114 0.000 1.073 44 N CA -0.749 52.241 53.050 -0.099 0.000 0.885 44 N CB 1.419 39.881 38.487 -0.042 0.000 1.421 44 N HN 0.500 nan 8.380 nan 0.000 0.503 45 R N 3.380 123.828 120.500 -0.086 0.000 2.296 45 R HA 0.220 4.556 4.340 -0.006 0.000 0.323 45 R C -0.465 175.818 176.300 -0.029 0.000 1.067 45 R CA -0.301 55.760 56.100 -0.064 0.000 0.946 45 R CB 0.067 30.341 30.300 -0.043 0.000 0.991 45 R HN 0.598 nan 8.270 nan 0.000 0.448 46 N N 1.982 120.672 118.700 -0.016 0.000 2.381 46 N HA 0.014 4.750 4.740 -0.006 0.000 0.254 46 N C 0.764 176.276 175.510 0.003 0.000 1.264 46 N CA -0.078 52.974 53.050 0.004 0.000 0.942 46 N CB 0.895 39.395 38.487 0.022 0.000 1.190 46 N HN 0.508 nan 8.380 nan 0.000 0.495 47 T N 0.250 114.809 114.554 0.008 0.000 2.708 47 T HA -0.177 4.169 4.350 -0.006 0.000 0.266 47 T C 0.983 175.684 174.700 0.001 0.000 1.037 47 T CA 1.574 63.677 62.100 0.005 0.000 1.146 47 T CB -0.377 68.497 68.868 0.009 0.000 0.865 47 T HN 0.665 nan 8.240 nan 0.000 0.435 48 D N 0.784 121.185 120.400 0.002 0.000 2.390 48 D HA 0.129 4.766 4.640 -0.006 0.000 0.235 48 D C 1.528 177.819 176.300 -0.016 0.000 1.040 48 D CA 0.909 54.903 54.000 -0.009 0.000 0.923 48 D CB -0.753 40.040 40.800 -0.012 0.000 0.886 48 D HN 0.549 nan 8.370 nan 0.000 0.532 49 G N -0.024 108.771 108.800 -0.009 0.000 2.284 49 G HA2 -0.315 3.642 3.960 -0.006 0.000 0.230 49 G HA3 -0.315 3.642 3.960 -0.006 0.000 0.230 49 G C 0.559 175.458 174.900 -0.001 0.000 1.021 49 G CA 0.447 45.541 45.100 -0.009 0.000 0.619 49 G HN 0.887 nan 8.290 nan 0.000 0.510 50 S N 0.017 115.716 115.700 -0.002 0.000 2.598 50 S HA 0.581 5.047 4.470 -0.006 0.000 0.256 50 S C 0.087 174.705 174.600 0.029 0.000 1.350 50 S CA 1.188 59.401 58.200 0.022 0.000 0.984 50 S CB 1.464 64.673 63.200 0.016 0.000 0.930 50 S HN 0.964 nan 8.310 nan 0.000 0.577 51 T N 1.118 115.712 114.554 0.067 0.000 2.912 51 T HA 0.438 4.784 4.350 -0.006 0.000 0.299 51 T C -1.642 173.015 174.700 -0.071 0.000 1.052 51 T CA -0.712 61.342 62.100 -0.077 0.000 0.996 51 T CB 1.468 70.188 68.868 -0.248 0.000 1.070 51 T HN 0.619 nan 8.240 nan 0.000 0.465 52 D N 1.697 122.000 120.400 -0.161 0.000 2.225 52 D HA 0.417 5.054 4.640 -0.006 0.000 0.248 52 D C -0.878 175.319 176.300 -0.173 0.000 1.096 52 D CA 0.091 54.083 54.000 -0.012 0.000 0.863 52 D CB 0.922 41.747 40.800 0.041 0.000 1.156 52 D HN 0.397 nan 8.370 nan 0.000 0.450 53 Y N 0.285 120.651 120.300 0.110 0.000 2.446 53 Y HA 0.523 5.070 4.550 -0.006 0.000 0.345 53 Y C 1.120 177.074 175.900 0.089 0.000 0.984 53 Y CA -0.495 57.659 58.100 0.090 0.000 1.058 53 Y CB 2.145 40.654 38.460 0.083 0.000 1.220 53 Y HN 0.625 nan 8.280 nan 0.000 0.455 54 G N 1.687 110.622 108.800 0.225 0.000 2.760 54 G HA2 -0.285 3.672 3.960 -0.006 0.000 0.246 54 G HA3 -0.285 3.672 3.960 -0.006 0.000 0.246 54 G C 0.558 175.521 174.900 0.105 0.000 1.359 54 G CA -0.144 45.047 45.100 0.152 0.000 0.861 54 G HN 0.922 nan 8.290 nan 0.000 0.541 55 I N -0.371 120.243 120.570 0.075 0.000 2.530 55 I HA 0.013 4.180 4.170 -0.006 0.000 0.257 55 I C 1.863 177.984 176.117 0.006 0.000 1.179 55 I CA 1.428 62.753 61.300 0.042 0.000 1.440 55 I CB -0.157 37.841 38.000 -0.002 0.000 1.087 55 I HN 0.383 nan 8.210 nan 0.000 0.440 56 L N 0.479 121.719 121.223 0.029 0.000 2.857 56 L HA 0.186 4.523 4.340 -0.006 0.000 0.249 56 L C 0.057 177.069 176.870 0.236 0.000 1.172 56 L CA -0.185 54.673 54.840 0.030 0.000 0.980 56 L CB 0.205 42.250 42.059 -0.024 0.000 1.299 56 L HN 0.189 nan 8.230 nan 0.000 0.535 57 Q N 1.308 121.223 119.800 0.192 0.000 2.431 57 Q HA -0.186 4.150 4.340 -0.006 0.000 0.344 57 Q C -0.207 175.962 176.000 0.281 0.000 1.384 57 Q CA 1.046 56.977 55.803 0.214 0.000 0.984 57 Q CB -1.605 27.242 28.738 0.182 0.000 1.204 57 Q HN 0.504 nan 8.270 nan 0.000 0.392 58 I N 1.396 122.142 120.570 0.292 0.000 2.416 58 I HA 0.062 4.229 4.170 -0.006 0.000 0.288 58 I C 1.285 177.629 176.117 0.378 0.000 1.051 58 I CA -0.144 61.328 61.300 0.287 0.000 1.375 58 I CB 0.615 38.745 38.000 0.218 0.000 1.407 58 I HN 0.198 nan 8.210 nan 0.000 0.516 59 N N 4.436 123.398 118.700 0.437 0.000 2.520 59 N HA -0.003 4.734 4.740 -0.006 0.000 0.273 59 N C 0.876 176.609 175.510 0.372 0.000 1.155 59 N CA -0.076 53.210 53.050 0.393 0.000 0.967 59 N CB 1.405 40.092 38.487 0.333 0.000 1.092 59 N HN 0.694 nan 8.380 nan 0.000 0.457 60 S N 3.136 119.011 115.700 0.293 0.000 2.561 60 S HA -0.069 4.397 4.470 -0.006 0.000 0.225 60 S C 1.670 176.281 174.600 0.019 0.000 0.977 60 S CA 0.137 58.447 58.200 0.184 0.000 0.926 60 S CB -0.001 63.343 63.200 0.241 0.000 0.769 60 S HN 0.735 nan 8.310 nan 0.000 0.533 61 R N 0.122 120.600 120.500 -0.036 0.000 2.090 61 R HA 0.080 4.417 4.340 -0.006 0.000 0.228 61 R C 1.123 177.089 176.300 -0.557 0.000 1.110 61 R CA 1.604 57.524 56.100 -0.300 0.000 0.973 61 R CB -0.237 29.880 30.300 -0.306 0.000 0.869 61 R HN 0.611 nan 8.270 nan 0.000 0.440 62 W N -3.026 118.081 121.300 -0.321 0.000 3.283 62 W HA 0.259 4.915 4.660 -0.006 0.000 0.235 62 W C 1.193 177.299 176.519 -0.689 0.000 1.123 62 W CA -0.678 56.277 57.345 -0.650 0.000 1.534 62 W CB -0.159 28.626 29.460 -1.125 0.000 0.839 62 W HN -0.019 nan 8.180 nan 0.000 0.734 63 W N 0.242 121.671 121.300 0.214 0.000 2.630 63 W HA 0.214 4.871 4.660 -0.005 0.000 0.271 63 W C 0.978 177.539 176.519 0.070 0.000 1.244 63 W CA 0.390 57.811 57.345 0.126 0.000 1.353 63 W CB -0.430 29.091 29.460 0.102 0.000 1.080 63 W HN -0.293 nan 8.180 nan 0.000 0.594 64 c N -0.608 118.127 118.600 0.225 0.000 3.154 64 c HA 0.684 5.251 4.570 -0.006 0.000 0.312 64 c C -0.638 173.463 174.090 0.018 0.000 1.349 64 c CA -1.370 55.017 56.329 0.097 0.000 1.518 64 c CB 1.015 43.554 42.510 0.049 0.000 1.934 64 c HN 0.190 nan 8.230 nan 0.000 0.462 65 N N 0.687 119.370 118.700 -0.027 0.000 2.424 65 N HA 0.468 5.205 4.740 -0.006 0.000 0.271 65 N C -0.091 175.370 175.510 -0.082 0.000 0.985 65 N CA -0.138 52.886 53.050 -0.043 0.000 0.921 65 N CB 1.055 39.523 38.487 -0.032 0.000 1.149 65 N HN 0.837 nan 8.380 nan 0.000 0.492 66 D N 2.358 122.721 120.400 -0.061 0.000 2.440 66 D HA 0.195 4.831 4.640 -0.006 0.000 0.216 66 D C 1.111 177.406 176.300 -0.009 0.000 1.150 66 D CA 0.020 53.983 54.000 -0.062 0.000 0.832 66 D CB -0.413 40.395 40.800 0.013 0.000 0.992 66 D HN 0.712 nan 8.370 nan 0.000 0.502 67 G N 1.353 110.143 108.800 -0.016 0.000 2.205 67 G HA2 -0.405 3.552 3.960 -0.006 0.000 0.269 67 G HA3 -0.405 3.552 3.960 -0.006 0.000 0.269 67 G C 1.027 175.927 174.900 -0.001 0.000 0.977 67 G CA 0.612 45.706 45.100 -0.010 0.000 0.652 67 G HN 0.508 nan 8.290 nan 0.000 0.539 68 R N -0.676 119.831 120.500 0.011 0.000 2.549 68 R HA 0.211 4.548 4.340 -0.006 0.000 0.344 68 R C -0.239 176.062 176.300 0.002 0.000 0.979 68 R CA 0.310 56.417 56.100 0.013 0.000 1.140 68 R CB 0.751 31.071 30.300 0.033 0.000 1.377 68 R HN 0.254 nan 8.270 nan 0.000 0.541 69 T N 2.349 116.897 114.554 -0.010 0.000 2.821 69 T HA 0.206 4.552 4.350 -0.006 0.000 0.307 69 T C -2.018 172.641 174.700 -0.069 0.000 1.034 69 T CA -1.459 60.619 62.100 -0.036 0.000 0.953 69 T CB 1.988 70.836 68.868 -0.034 0.000 0.968 69 T HN -0.159 nan 8.240 nan 0.000 0.462 70 P HA -0.093 nan 4.420 nan 0.000 0.216 70 P C 1.795 179.021 177.300 -0.123 0.000 1.153 70 P CA 0.856 63.907 63.100 -0.083 0.000 0.858 70 P CB 0.085 31.743 31.700 -0.071 0.000 0.789 71 G N -0.964 107.732 108.800 -0.173 0.000 2.394 71 G HA2 -0.150 3.807 3.960 -0.006 0.000 0.215 71 G HA3 -0.150 3.807 3.960 -0.006 0.000 0.215 71 G C 0.475 175.192 174.900 -0.306 0.000 1.165 71 G CA 0.327 45.267 45.100 -0.266 0.000 0.784 71 G HN 0.370 nan 8.290 nan 0.000 0.535 72 S N 0.394 115.934 115.700 -0.268 0.000 4.620 72 S HA -0.157 4.310 4.470 -0.006 0.000 0.552 72 S C 1.561 176.036 174.600 -0.208 0.000 0.994 72 S CA 0.256 58.321 58.200 -0.225 0.000 0.991 72 S CB 0.105 63.234 63.200 -0.118 0.000 1.522 72 S HN 0.409 nan 8.310 nan 0.000 0.402 73 R N 3.715 124.080 120.500 -0.224 0.000 2.282 73 R HA 0.156 4.493 4.340 -0.006 0.000 0.195 73 R C 0.910 177.184 176.300 -0.044 0.000 0.909 73 R CA 0.552 56.579 56.100 -0.122 0.000 1.039 73 R CB -1.257 29.010 30.300 -0.055 0.000 1.015 73 R HN 0.954 nan 8.270 nan 0.000 0.513 74 N N 1.577 120.256 118.700 -0.035 0.000 2.686 74 N HA -0.189 4.548 4.740 -0.006 0.000 0.261 74 N C 0.439 175.991 175.510 0.071 0.000 1.001 74 N CA -0.253 52.814 53.050 0.027 0.000 0.764 74 N CB -0.523 37.971 38.487 0.012 0.000 0.898 74 N HN 0.204 nan 8.380 nan 0.000 0.544 75 L N -0.884 120.396 121.223 0.096 0.000 2.191 75 L HA -0.178 4.158 4.340 -0.006 0.000 0.212 75 L C 2.075 179.087 176.870 0.236 0.000 1.103 75 L CA 1.041 55.975 54.840 0.157 0.000 0.769 75 L CB -0.163 41.973 42.059 0.128 0.000 0.908 75 L HN 0.576 nan 8.230 nan 0.000 0.438 76 c N -0.070 118.698 118.600 0.280 0.000 2.626 76 c HA 0.098 4.664 4.570 -0.006 0.000 0.266 76 c C 1.036 175.197 174.090 0.119 0.000 1.317 76 c CA -0.319 56.135 56.329 0.208 0.000 1.716 76 c CB -1.950 40.690 42.510 0.217 0.000 1.819 76 c HN 0.632 nan 8.230 nan 0.000 0.578 77 N N 1.177 119.936 118.700 0.099 0.000 2.725 77 N HA -0.162 4.574 4.740 -0.006 0.000 0.251 77 N C -0.550 174.985 175.510 0.042 0.000 1.031 77 N CA 0.721 53.806 53.050 0.058 0.000 0.720 77 N CB -0.835 37.682 38.487 0.051 0.000 0.930 77 N HN 0.657 nan 8.380 nan 0.000 0.543 78 I N -4.109 116.485 120.570 0.040 0.000 3.006 78 I HA 0.667 4.834 4.170 -0.006 0.000 0.306 78 I C -2.956 173.156 176.117 -0.009 0.000 1.250 78 I CA -2.511 58.799 61.300 0.016 0.000 0.996 78 I CB 1.530 39.542 38.000 0.020 0.000 1.261 78 I HN -0.231 nan 8.210 nan 0.000 0.442 79 P HA 0.247 nan 4.420 nan 0.000 0.279 79 P C 0.717 177.943 177.300 -0.123 0.000 1.239 79 P CA -0.044 63.015 63.100 -0.069 0.000 0.789 79 P CB 1.274 32.942 31.700 -0.054 0.000 0.933 80 c N 1.663 120.120 118.600 -0.238 0.000 2.410 80 c HA -0.133 4.434 4.570 -0.006 0.000 0.281 80 c C 2.971 176.832 174.090 -0.382 0.000 1.318 80 c CA 1.765 57.820 56.329 -0.457 0.000 1.776 80 c CB -1.926 39.927 42.510 -1.095 0.000 1.942 80 c HN 0.722 nan 8.230 nan 0.000 0.508 81 S N 2.060 117.615 115.700 -0.241 0.000 2.400 81 S HA -0.153 4.314 4.470 -0.006 0.000 0.232 81 S C 1.943 176.515 174.600 -0.045 0.000 1.025 81 S CA 1.407 59.545 58.200 -0.104 0.000 0.993 81 S CB -0.558 62.609 63.200 -0.054 0.000 0.808 81 S HN 0.659 nan 8.310 nan 0.000 0.478 82 A N 1.479 124.270 122.820 -0.048 0.000 2.125 82 A HA 0.210 4.526 4.320 -0.006 0.000 0.219 82 A C 2.073 179.658 177.584 0.002 0.000 1.156 82 A CA 1.054 53.082 52.037 -0.015 0.000 0.671 82 A CB -0.712 18.280 19.000 -0.013 0.000 0.794 82 A HN 0.606 nan 8.150 nan 0.000 0.459 83 L N -1.024 120.198 121.223 -0.000 0.000 2.591 83 L HA 0.168 4.505 4.340 -0.006 0.000 0.228 83 L C 1.102 178.024 176.870 0.087 0.000 1.133 83 L CA 0.073 54.940 54.840 0.045 0.000 0.880 83 L CB -0.026 42.078 42.059 0.075 0.000 1.033 83 L HN 0.315 nan 8.230 nan 0.000 0.450 84 L N -1.382 119.888 121.223 0.079 0.000 2.769 84 L HA 0.182 4.519 4.340 -0.006 0.000 0.240 84 L C 1.077 177.993 176.870 0.077 0.000 1.163 84 L CA -0.080 54.822 54.840 0.104 0.000 0.962 84 L CB 0.482 42.615 42.059 0.124 0.000 1.258 84 L HN 0.079 nan 8.230 nan 0.000 0.513 85 S N -0.473 115.264 115.700 0.060 0.000 2.617 85 S HA 0.104 4.571 4.470 -0.006 0.000 0.269 85 S C 1.424 176.068 174.600 0.073 0.000 1.292 85 S CA -0.047 58.184 58.200 0.053 0.000 1.010 85 S CB 1.352 64.575 63.200 0.038 0.000 0.944 85 S HN 0.334 nan 8.310 nan 0.000 0.536 86 S N 1.324 117.060 115.700 0.061 0.000 2.561 86 S HA 0.022 4.489 4.470 -0.006 0.000 0.225 86 S C 0.297 174.964 174.600 0.112 0.000 0.977 86 S CA 0.105 58.349 58.200 0.073 0.000 0.926 86 S CB -0.276 62.920 63.200 -0.006 0.000 0.769 86 S HN 0.748 nan 8.310 nan 0.000 0.533 87 D N 2.224 122.670 120.400 0.077 0.000 2.347 87 D HA 0.187 4.824 4.640 -0.006 0.000 0.235 87 D C 1.063 177.380 176.300 0.029 0.000 1.149 87 D CA -0.726 53.316 54.000 0.071 0.000 0.850 87 D CB 0.756 41.589 40.800 0.055 0.000 1.061 87 D HN 0.448 nan 8.370 nan 0.000 0.487 88 I N 0.973 121.518 120.570 -0.042 0.000 3.444 88 I HA -0.045 4.122 4.170 -0.006 0.000 0.287 88 I C 1.228 177.191 176.117 -0.256 0.000 1.302 88 I CA -0.095 61.091 61.300 -0.189 0.000 1.368 88 I CB -0.272 37.508 38.000 -0.367 0.000 1.048 88 I HN 0.085 nan 8.210 nan 0.000 0.487 89 T N 2.142 116.627 114.554 -0.115 0.000 2.597 89 T HA -0.289 4.058 4.350 -0.006 0.000 0.267 89 T C 2.168 176.856 174.700 -0.021 0.000 1.053 89 T CA 2.385 64.507 62.100 0.038 0.000 1.165 89 T CB -0.410 68.541 68.868 0.139 0.000 0.863 89 T HN 0.660 nan 8.240 nan 0.000 0.427 90 A N 1.102 123.911 122.820 -0.017 0.000 1.908 90 A HA -0.128 4.189 4.320 -0.006 0.000 0.218 90 A C 2.650 180.214 177.584 -0.034 0.000 1.181 90 A CA 2.192 54.220 52.037 -0.015 0.000 0.627 90 A CB -0.952 18.048 19.000 -0.001 0.000 0.818 90 A HN 0.453 nan 8.150 nan 0.000 0.445 91 S N -0.625 115.043 115.700 -0.054 0.000 2.368 91 S HA -0.118 4.349 4.470 -0.006 0.000 0.225 91 S C 1.925 176.457 174.600 -0.113 0.000 1.030 91 S CA 1.367 59.534 58.200 -0.056 0.000 0.999 91 S CB -0.458 62.704 63.200 -0.062 0.000 0.844 91 S HN 0.346 nan 8.310 nan 0.000 0.459 92 V N 2.994 122.793 119.914 -0.192 0.000 2.295 92 V HA -0.199 3.918 4.120 -0.006 0.000 0.246 92 V C 2.137 178.088 176.094 -0.238 0.000 1.049 92 V CA 1.722 63.856 62.300 -0.276 0.000 1.024 92 V CB -0.865 30.776 31.823 -0.303 0.000 0.648 92 V HN 0.408 nan 8.190 nan 0.000 0.447 93 N N -0.565 118.050 118.700 -0.142 0.000 2.104 93 N HA -0.195 4.541 4.740 -0.006 0.000 0.190 93 N C 1.845 177.299 175.510 -0.094 0.000 1.024 93 N CA 1.818 54.800 53.050 -0.113 0.000 0.853 93 N CB -0.977 37.481 38.487 -0.048 0.000 1.008 93 N HN 0.575 nan 8.380 nan 0.000 0.424 94 c N 0.816 119.377 118.600 -0.064 0.000 2.446 94 c HA 0.144 4.710 4.570 -0.006 0.000 0.277 94 c C 2.758 176.783 174.090 -0.108 0.000 1.275 94 c CA 0.955 57.254 56.329 -0.049 0.000 1.727 94 c CB -1.254 41.254 42.510 -0.004 0.000 2.010 94 c HN 0.474 nan 8.230 nan 0.000 0.486 95 A N 0.378 123.160 122.820 -0.063 0.000 1.908 95 A HA -0.222 4.094 4.320 -0.006 0.000 0.218 95 A C 2.201 179.806 177.584 0.035 0.000 1.181 95 A CA 2.009 54.104 52.037 0.096 0.000 0.627 95 A CB -0.623 18.406 19.000 0.047 0.000 0.818 95 A HN 0.768 nan 8.150 nan 0.000 0.445 96 K N -0.560 119.722 120.400 -0.198 0.000 2.057 96 K HA -0.173 4.144 4.320 -0.006 0.000 0.207 96 K C 2.230 178.867 176.600 0.061 0.000 1.049 96 K CA 1.711 57.848 56.287 -0.250 0.000 0.931 96 K CB -0.141 32.014 32.500 -0.576 0.000 0.714 96 K HN 0.531 nan 8.250 nan 0.000 0.440 97 K N 1.262 121.661 120.400 -0.003 0.000 2.025 97 K HA -0.093 4.223 4.320 -0.006 0.000 0.207 97 K C 2.023 178.602 176.600 -0.036 0.000 1.049 97 K CA 1.050 57.361 56.287 0.040 0.000 0.933 97 K CB -0.035 32.497 32.500 0.055 0.000 0.714 97 K HN 0.022 nan 8.250 nan 0.000 0.438 98 I N 0.512 120.909 120.570 -0.287 0.000 2.118 98 I HA -0.287 3.880 4.170 -0.006 0.000 0.241 98 I C 2.277 178.254 176.117 -0.233 0.000 1.070 98 I CA 1.156 62.080 61.300 -0.626 0.000 1.327 98 I CB -0.311 37.037 38.000 -1.085 0.000 1.034 98 I HN 0.078 nan 8.210 nan 0.000 0.405 99 V N -0.073 119.849 119.914 0.012 0.000 2.913 99 V HA -0.192 3.924 4.120 -0.006 0.000 0.260 99 V C 2.089 178.294 176.094 0.184 0.000 1.098 99 V CA 1.911 64.306 62.300 0.159 0.000 1.121 99 V CB -0.147 31.944 31.823 0.447 0.000 0.714 99 V HN 0.363 nan 8.190 nan 0.000 0.487 100 S N -0.266 115.537 115.700 0.171 0.000 2.603 100 S HA 0.040 4.506 4.470 -0.006 0.000 0.220 100 S C 0.557 175.212 174.600 0.091 0.000 0.967 100 S CA 0.099 58.385 58.200 0.143 0.000 0.920 100 S CB -0.246 63.047 63.200 0.156 0.000 0.773 100 S HN 0.754 nan 8.310 nan 0.000 0.529 101 D N 0.378 120.819 120.400 0.069 0.000 2.451 101 D HA 0.430 5.066 4.640 -0.006 0.000 0.259 101 D C 1.573 177.895 176.300 0.036 0.000 1.201 101 D CA 0.125 54.159 54.000 0.057 0.000 1.028 101 D CB 0.618 41.465 40.800 0.078 0.000 1.095 101 D HN 0.052 nan 8.370 nan 0.000 0.539 102 G N 0.284 109.095 108.800 0.017 0.000 2.440 102 G HA2 -0.309 3.648 3.960 -0.006 0.000 0.218 102 G HA3 -0.309 3.648 3.960 -0.006 0.000 0.218 102 G C 1.413 176.325 174.900 0.019 0.000 1.154 102 G CA 0.738 45.846 45.100 0.014 0.000 0.767 102 G HN 0.573 nan 8.290 nan 0.000 0.552 103 N N 0.113 118.811 118.700 -0.002 0.000 2.364 103 N HA 0.180 4.916 4.740 -0.006 0.000 0.183 103 N C 1.611 177.129 175.510 0.014 0.000 1.022 103 N CA 1.071 54.121 53.050 -0.000 0.000 0.883 103 N CB -0.003 38.458 38.487 -0.043 0.000 0.965 103 N HN 0.552 nan 8.380 nan 0.000 0.438 104 G N 0.566 109.372 108.800 0.011 0.000 2.566 104 G HA2 -0.381 3.575 3.960 -0.006 0.000 0.280 104 G HA3 -0.381 3.575 3.960 -0.006 0.000 0.280 104 G C 0.665 175.451 174.900 -0.189 0.000 1.225 104 G CA 0.305 45.427 45.100 0.037 0.000 0.966 104 G HN 0.191 nan 8.290 nan 0.000 0.560 105 M N 1.410 120.673 119.600 -0.562 0.000 2.630 105 M HA 0.002 4.479 4.480 -0.006 0.000 0.254 105 M C 2.054 178.148 176.300 -0.343 0.000 1.092 105 M CA 0.705 55.498 55.300 -0.844 0.000 1.087 105 M CB -0.418 30.742 32.600 -2.400 0.000 1.453 105 M HN 0.480 nan 8.290 nan 0.000 0.509 106 N N 0.973 119.635 118.700 -0.063 0.000 2.519 106 N HA -0.077 4.660 4.740 -0.006 0.000 0.186 106 N C 1.576 177.131 175.510 0.075 0.000 1.062 106 N CA 1.027 54.214 53.050 0.227 0.000 0.910 106 N CB -0.009 38.598 38.487 0.201 0.000 0.958 106 N HN 0.354 nan 8.380 nan 0.000 0.445 107 A N 0.111 122.847 122.820 -0.140 0.000 2.070 107 A HA -0.102 4.214 4.320 -0.006 0.000 0.220 107 A C 0.608 177.984 177.584 -0.347 0.000 1.159 107 A CA 0.520 52.354 52.037 -0.339 0.000 0.656 107 A CB -0.168 18.407 19.000 -0.709 0.000 0.800 107 A HN 0.274 nan 8.150 nan 0.000 0.453 108 W N 0.181 121.476 121.300 -0.009 0.000 2.291 108 W HA 0.389 5.046 4.660 -0.005 0.000 0.312 108 W C 0.649 177.235 176.519 0.113 0.000 1.061 108 W CA -0.940 56.427 57.345 0.037 0.000 1.296 108 W CB 1.020 30.471 29.460 -0.015 0.000 1.223 108 W HN -0.024 nan 8.180 nan 0.000 0.421 109 V N 3.743 123.802 119.914 0.241 0.000 2.332 109 V HA -0.351 3.766 4.120 -0.006 0.000 0.248 109 V C 2.326 178.506 176.094 0.143 0.000 1.055 109 V CA 2.696 65.093 62.300 0.160 0.000 1.038 109 V CB -1.099 30.786 31.823 0.104 0.000 0.651 109 V HN 0.694 nan 8.190 nan 0.000 0.450 110 A N -0.981 121.945 122.820 0.177 0.000 1.933 110 A HA -0.285 4.032 4.320 -0.006 0.000 0.218 110 A C 1.960 179.581 177.584 0.063 0.000 1.175 110 A CA 2.009 54.111 52.037 0.107 0.000 0.628 110 A CB -0.854 18.243 19.000 0.162 0.000 0.814 110 A HN 0.768 nan 8.150 nan 0.000 0.444 111 W N 0.429 121.722 121.300 -0.012 0.000 2.409 111 W HA -0.081 4.576 4.660 -0.005 0.000 0.299 111 W C 2.295 178.770 176.519 -0.072 0.000 1.203 111 W CA 1.612 58.908 57.345 -0.081 0.000 1.298 111 W CB -0.131 29.267 29.460 -0.104 0.000 1.127 111 W HN 0.221 nan 8.180 nan 0.000 0.528 112 R N -0.005 120.523 120.500 0.047 0.000 2.081 112 R HA -0.146 4.191 4.340 -0.006 0.000 0.235 112 R C 1.797 177.935 176.300 -0.270 0.000 1.131 112 R CA 2.108 58.111 56.100 -0.162 0.000 0.960 112 R CB -0.665 29.684 30.300 0.081 0.000 0.856 112 R HN 0.381 nan 8.270 nan 0.000 0.436 113 N N -0.749 117.837 118.700 -0.189 0.000 2.392 113 N HA 0.019 4.755 4.740 -0.006 0.000 0.177 113 N C 1.123 176.450 175.510 -0.304 0.000 1.066 113 N CA 0.161 53.089 53.050 -0.203 0.000 0.895 113 N CB 0.437 38.847 38.487 -0.128 0.000 0.988 113 N HN 0.015 nan 8.380 nan 0.000 0.457 114 R N -0.640 119.608 120.500 -0.421 0.000 2.435 114 R HA 0.291 4.628 4.340 -0.006 0.000 0.221 114 R C 1.146 177.129 176.300 -0.528 0.000 0.885 114 R CA 0.265 55.989 56.100 -0.626 0.000 1.018 114 R CB -0.183 29.369 30.300 -1.247 0.000 1.259 114 R HN 0.220 nan 8.270 nan 0.000 0.597 115 c N 0.860 119.154 118.600 -0.511 0.000 2.406 115 c HA 0.256 4.822 4.570 -0.006 0.000 0.343 115 c C 1.277 175.038 174.090 -0.548 0.000 1.397 115 c CA -0.499 55.566 56.329 -0.441 0.000 2.069 115 c CB 0.141 42.407 42.510 -0.406 0.000 2.374 115 c HN 0.257 nan 8.230 nan 0.000 0.545 116 K N 1.079 120.881 120.400 -0.996 0.000 2.484 116 K HA 0.316 4.633 4.320 -0.006 0.000 0.280 116 K C 1.128 177.497 176.600 -0.386 0.000 1.013 116 K CA 1.284 57.073 56.287 -0.829 0.000 1.029 116 K CB -0.116 31.724 32.500 -1.099 0.000 0.902 116 K HN 0.659 nan 8.250 nan 0.000 0.481 117 G N 2.242 110.912 108.800 -0.216 0.000 2.195 117 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.246 117 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.246 117 G C 0.176 175.030 174.900 -0.077 0.000 0.984 117 G CA 0.518 45.544 45.100 -0.124 0.000 0.633 117 G HN 0.872 nan 8.290 nan 0.000 0.525 118 T N -2.173 112.339 114.554 -0.071 0.000 2.922 118 T HA 0.569 4.915 4.350 -0.006 0.000 0.281 118 T C -0.264 174.463 174.700 0.046 0.000 1.005 118 T CA 0.291 62.387 62.100 -0.006 0.000 0.982 118 T CB 2.098 70.978 68.868 0.020 0.000 1.158 118 T HN 0.145 nan 8.240 nan 0.000 0.566 119 D N 1.000 121.442 120.400 0.070 0.000 2.517 119 D HA 0.182 4.819 4.640 -0.006 0.000 0.220 119 D C 1.583 177.982 176.300 0.165 0.000 1.158 119 D CA -0.402 53.650 54.000 0.087 0.000 0.992 119 D CB -0.251 40.579 40.800 0.050 0.000 1.058 119 D HN 0.521 nan 8.370 nan 0.000 0.516 120 V N 1.209 121.251 119.914 0.213 0.000 2.720 120 V HA -0.203 3.914 4.120 -0.006 0.000 0.256 120 V C 1.733 178.040 176.094 0.355 0.000 1.082 120 V CA 1.050 63.566 62.300 0.360 0.000 1.101 120 V CB -0.541 31.448 31.823 0.276 0.000 0.693 120 V HN 0.317 nan 8.190 nan 0.000 0.479 121 Q N 1.208 121.137 119.800 0.215 0.000 2.364 121 Q HA 0.041 4.377 4.340 -0.006 0.000 0.209 121 Q C 2.371 178.453 176.000 0.137 0.000 0.977 121 Q CA 1.710 57.617 55.803 0.173 0.000 0.885 121 Q CB -0.898 27.909 28.738 0.115 0.000 0.941 121 Q HN 0.800 nan 8.270 nan 0.000 0.464 122 A N -0.584 122.291 122.820 0.091 0.000 2.019 122 A HA -0.148 4.169 4.320 -0.006 0.000 0.219 122 A C 1.509 179.012 177.584 -0.135 0.000 1.164 122 A CA 0.729 52.729 52.037 -0.062 0.000 0.644 122 A CB -0.865 18.036 19.000 -0.165 0.000 0.805 122 A HN 0.454 nan 8.150 nan 0.000 0.449 123 W N -0.003 121.351 121.300 0.090 0.000 2.825 123 W HA 0.108 4.764 4.660 -0.007 0.000 0.243 123 W C 1.569 178.140 176.519 0.086 0.000 1.293 123 W CA 0.912 58.320 57.345 0.105 0.000 1.403 123 W CB -0.107 29.436 29.460 0.138 0.000 1.134 123 W HN 0.535 nan 8.180 nan 0.000 0.666 124 I N -2.919 117.778 120.570 0.211 0.000 4.240 124 I HA 0.345 4.512 4.170 -0.006 0.000 0.331 124 I C 0.962 177.125 176.117 0.078 0.000 1.381 124 I CA -0.607 60.779 61.300 0.145 0.000 1.136 124 I CB -0.255 37.832 38.000 0.146 0.000 1.137 124 I HN -0.352 nan 8.210 nan 0.000 0.411 125 R N 2.164 122.692 120.500 0.047 0.000 2.489 125 R HA 0.354 4.691 4.340 -0.006 0.000 0.287 125 R C 1.219 177.523 176.300 0.007 0.000 1.053 125 R CA 1.518 57.628 56.100 0.017 0.000 1.036 125 R CB 0.452 30.745 30.300 -0.010 0.000 0.966 125 R HN 0.561 nan 8.270 nan 0.000 0.432 126 G N 2.504 111.309 108.800 0.010 0.000 2.195 126 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.246 126 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.246 126 G C -0.120 174.789 174.900 0.014 0.000 0.984 126 G CA 0.037 45.141 45.100 0.006 0.000 0.633 126 G HN 0.659 nan 8.290 nan 0.000 0.525 127 c N 2.521 121.136 118.600 0.024 0.000 2.388 127 c HA 0.704 5.271 4.570 -0.006 0.000 0.362 127 c C 0.717 174.821 174.090 0.024 0.000 1.266 127 c CA -1.221 55.124 56.329 0.026 0.000 2.028 127 c CB 0.866 43.398 42.510 0.037 0.000 2.440 127 c HN 0.394 nan 8.230 nan 0.000 0.547 128 R N 3.501 124.013 120.500 0.019 0.000 2.242 128 R HA 0.550 4.887 4.340 -0.006 0.000 0.334 128 R C -0.475 175.837 176.300 0.020 0.000 1.071 128 R CA 0.202 56.313 56.100 0.018 0.000 0.922 128 R CB -0.046 30.262 30.300 0.013 0.000 1.023 128 R HN 0.694 nan 8.270 nan 0.000 0.458 129 L N 0.000 121.236 121.223 0.022 0.000 2.949 129 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 129 L CA 0.000 54.854 54.840 0.023 0.000 0.813 129 L CB 0.000 42.078 42.059 0.032 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502