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 1hbb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 2.906 124.148 121.223 0.031 0.000 2.319 2 L HA 0.556 4.889 4.340 -0.012 0.000 0.280 2 L C 0.909 177.794 176.870 0.026 0.000 1.099 2 L CA 0.120 54.986 54.840 0.044 0.000 0.828 2 L CB 1.561 43.666 42.059 0.076 0.000 1.150 2 L HN 0.992 nan 8.230 nan 0.000 0.442 3 S N 2.971 118.682 115.700 0.018 0.000 2.669 3 S HA 0.386 4.849 4.470 -0.012 0.000 0.270 3 S C -1.914 172.690 174.600 0.007 0.000 1.225 3 S CA -1.256 56.949 58.200 0.009 0.000 0.991 3 S CB 1.400 64.603 63.200 0.004 0.000 0.987 3 S HN 0.365 nan 8.310 nan 0.000 0.552 4 P HA -0.090 nan 4.420 nan 0.000 0.216 4 P C 1.611 178.908 177.300 -0.004 0.000 1.153 4 P CA 2.100 65.200 63.100 -0.001 0.000 0.858 4 P CB -0.284 31.415 31.700 -0.001 0.000 0.789 5 A N -0.079 122.738 122.820 -0.004 0.000 1.883 5 A HA -0.251 4.062 4.320 -0.012 0.000 0.217 5 A C 2.074 179.653 177.584 -0.008 0.000 1.186 5 A CA 2.202 54.235 52.037 -0.007 0.000 0.624 5 A CB -1.511 17.485 19.000 -0.007 0.000 0.822 5 A HN 0.106 nan 8.150 nan 0.000 0.444 6 D N -0.204 120.194 120.400 -0.002 0.000 2.104 6 D HA -0.148 4.484 4.640 -0.012 0.000 0.194 6 D C 1.951 178.240 176.300 -0.019 0.000 0.994 6 D CA 1.591 55.592 54.000 0.001 0.000 0.830 6 D CB -0.287 40.528 40.800 0.024 0.000 0.959 6 D HN 0.533 nan 8.370 nan 0.000 0.452 7 K N 0.033 120.423 120.400 -0.016 0.000 2.057 7 K HA -0.076 4.236 4.320 -0.012 0.000 0.207 7 K C 2.225 178.796 176.600 -0.048 0.000 1.049 7 K CA 1.267 57.532 56.287 -0.037 0.000 0.931 7 K CB -0.214 32.275 32.500 -0.018 0.000 0.714 7 K HN 0.039 nan 8.250 nan 0.000 0.440 8 T N 1.161 115.698 114.554 -0.028 0.000 2.746 8 T HA -0.126 4.217 4.350 -0.012 0.000 0.267 8 T C 1.505 176.191 174.700 -0.023 0.000 1.039 8 T CA 1.576 63.662 62.100 -0.022 0.000 1.142 8 T CB -0.384 68.476 68.868 -0.013 0.000 0.866 8 T HN 0.339 nan 8.240 nan 0.000 0.444 9 N N 0.410 119.096 118.700 -0.024 0.000 2.084 9 N HA -0.091 4.642 4.740 -0.012 0.000 0.190 9 N C 1.860 177.358 175.510 -0.021 0.000 1.030 9 N CA 0.979 54.019 53.050 -0.017 0.000 0.849 9 N CB -0.205 38.273 38.487 -0.015 0.000 1.012 9 N HN 0.130 nan 8.380 nan 0.000 0.423 10 V N 1.810 121.679 119.914 -0.076 0.000 2.358 10 V HA -0.188 3.924 4.120 -0.012 0.000 0.246 10 V C 2.089 178.129 176.094 -0.091 0.000 1.047 10 V CA 1.512 63.714 62.300 -0.163 0.000 1.035 10 V CB -0.362 31.190 31.823 -0.451 0.000 0.658 10 V HN 0.277 nan 8.190 nan 0.000 0.452 11 K N 0.331 120.686 120.400 -0.075 0.000 2.097 11 K HA -0.104 4.208 4.320 -0.012 0.000 0.206 11 K C 2.317 178.944 176.600 0.045 0.000 1.049 11 K CA 1.457 57.738 56.287 -0.009 0.000 0.933 11 K CB -0.397 32.089 32.500 -0.024 0.000 0.717 11 K HN 0.472 nan 8.250 nan 0.000 0.442 12 A N 1.843 124.678 122.820 0.025 0.000 1.845 12 A HA -0.103 4.210 4.320 -0.012 0.000 0.215 12 A C 2.459 180.075 177.584 0.054 0.000 1.195 12 A CA 1.937 53.993 52.037 0.032 0.000 0.616 12 A CB -0.770 18.240 19.000 0.018 0.000 0.832 12 A HN 0.315 nan 8.150 nan 0.000 0.443 13 A N -1.721 121.144 122.820 0.076 0.000 1.877 13 A HA -0.192 4.120 4.320 -0.012 0.000 0.216 13 A C 2.162 179.817 177.584 0.119 0.000 1.186 13 A CA 1.386 53.488 52.037 0.108 0.000 0.620 13 A CB -0.931 18.159 19.000 0.150 0.000 0.822 13 A HN 0.822 nan 8.150 nan 0.000 0.443 14 W N 0.774 122.064 121.300 -0.017 0.000 2.374 14 W HA -0.129 4.523 4.660 -0.013 0.000 0.288 14 W C 2.125 178.644 176.519 -0.000 0.000 1.218 14 W CA 1.434 58.773 57.345 -0.010 0.000 1.245 14 W CB -0.436 28.984 29.460 -0.066 0.000 1.126 14 W HN 0.409 nan 8.180 nan 0.000 0.545 15 G N 1.007 109.862 108.800 0.093 0.000 2.469 15 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.219 15 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.219 15 G C 1.589 176.460 174.900 -0.048 0.000 1.150 15 G CA 0.916 46.031 45.100 0.025 0.000 0.763 15 G HN 0.075 nan 8.290 nan 0.000 0.561 16 K N 0.276 120.648 120.400 -0.047 0.000 2.217 16 K HA 0.066 4.378 4.320 -0.012 0.000 0.202 16 K C 2.609 179.143 176.600 -0.109 0.000 1.051 16 K CA 0.436 56.691 56.287 -0.053 0.000 0.952 16 K CB -0.615 31.877 32.500 -0.013 0.000 0.736 16 K HN 0.300 nan 8.250 nan 0.000 0.453 17 V N 0.820 120.596 119.914 -0.230 0.000 2.332 17 V HA -0.215 3.897 4.120 -0.012 0.000 0.248 17 V C 1.883 177.769 176.094 -0.347 0.000 1.055 17 V CA 1.824 63.902 62.300 -0.370 0.000 1.038 17 V CB -1.248 30.061 31.823 -0.856 0.000 0.651 17 V HN 0.578 nan 8.190 nan 0.000 0.450 18 G N 0.293 108.904 108.800 -0.314 0.000 2.685 18 G HA2 -0.386 3.566 3.960 -0.012 0.000 0.329 18 G HA3 -0.386 3.566 3.960 -0.012 0.000 0.329 18 G C 1.118 175.889 174.900 -0.215 0.000 1.271 18 G CA 0.890 45.881 45.100 -0.182 0.000 1.003 18 G HN 1.226 nan 8.290 nan 0.000 0.549 19 A N -0.848 121.865 122.820 -0.179 0.000 2.239 19 A HA 0.188 4.501 4.320 -0.012 0.000 0.209 19 A C 1.714 179.003 177.584 -0.492 0.000 1.171 19 A CA 1.853 53.724 52.037 -0.277 0.000 0.768 19 A CB -0.457 18.378 19.000 -0.276 0.000 0.790 19 A HN 0.713 nan 8.150 nan 0.000 0.478 20 H N -1.427 117.340 119.070 -0.506 0.000 2.575 20 H HA 0.243 4.791 4.556 -0.013 0.000 0.267 20 H C 2.351 177.105 175.328 -0.956 0.000 0.966 20 H CA 0.576 56.126 56.048 -0.831 0.000 1.165 20 H CB 0.116 29.096 29.762 -1.304 0.000 1.433 20 H HN 0.551 nan 8.280 nan 0.000 0.544 21 A N 1.361 123.838 122.820 -0.570 0.000 1.896 21 A HA -0.237 4.076 4.320 -0.012 0.000 0.220 21 A C 2.718 180.205 177.584 -0.160 0.000 1.206 21 A CA 2.034 53.855 52.037 -0.360 0.000 0.647 21 A CB -1.315 17.594 19.000 -0.152 0.000 0.828 21 A HN 0.472 nan 8.150 nan 0.000 0.455 22 G N -0.344 108.368 108.800 -0.145 0.000 2.491 22 G HA2 -0.335 3.618 3.960 -0.012 0.000 0.218 22 G HA3 -0.335 3.618 3.960 -0.012 0.000 0.218 22 G C 1.504 176.371 174.900 -0.055 0.000 1.180 22 G CA 1.380 46.438 45.100 -0.070 0.000 0.774 22 G HN 0.812 nan 8.290 nan 0.000 0.562 23 E N -0.730 119.401 120.200 -0.116 0.000 2.110 23 E HA -0.196 4.146 4.350 -0.012 0.000 0.193 23 E C 2.162 178.824 176.600 0.102 0.000 0.988 23 E CA 1.039 57.423 56.400 -0.026 0.000 0.804 23 E CB -0.366 29.310 29.700 -0.040 0.000 0.745 23 E HN 0.484 nan 8.360 nan 0.000 0.458 24 Y N 0.702 120.928 120.300 -0.123 0.000 2.314 24 Y HA 0.097 4.639 4.550 -0.012 0.000 0.293 24 Y C 2.636 178.509 175.900 -0.045 0.000 1.129 24 Y CA 0.853 58.866 58.100 -0.146 0.000 1.201 24 Y CB -1.201 37.116 38.460 -0.238 0.000 0.999 24 Y HN 0.211 nan 8.280 nan 0.000 0.541 25 G N -0.201 108.682 108.800 0.138 0.000 2.421 25 G HA2 -0.192 3.760 3.960 -0.012 0.000 0.216 25 G HA3 -0.192 3.760 3.960 -0.012 0.000 0.216 25 G C 1.976 176.909 174.900 0.054 0.000 1.171 25 G CA 1.210 46.370 45.100 0.101 0.000 0.775 25 G HN 0.439 nan 8.290 nan 0.000 0.543 26 A N 0.668 123.519 122.820 0.052 0.000 1.902 26 A HA -0.037 4.276 4.320 -0.012 0.000 0.217 26 A C 2.161 179.765 177.584 0.032 0.000 1.181 26 A CA 2.040 54.103 52.037 0.043 0.000 0.623 26 A CB -0.479 18.543 19.000 0.037 0.000 0.818 26 A HN 0.490 nan 8.150 nan 0.000 0.443 27 E N -0.111 120.121 120.200 0.052 0.000 2.077 27 E HA -0.117 4.225 4.350 -0.012 0.000 0.193 27 E C 2.112 178.716 176.600 0.006 0.000 0.989 27 E CA 1.002 57.431 56.400 0.048 0.000 0.800 27 E CB -0.262 29.491 29.700 0.088 0.000 0.746 27 E HN 0.528 nan 8.360 nan 0.000 0.452 28 A N 1.052 123.872 122.820 0.001 0.000 1.933 28 A HA -0.159 4.153 4.320 -0.012 0.000 0.218 28 A C 2.187 179.703 177.584 -0.114 0.000 1.175 28 A CA 1.162 53.178 52.037 -0.035 0.000 0.628 28 A CB -0.618 18.381 19.000 -0.002 0.000 0.814 28 A HN 0.307 nan 8.150 nan 0.000 0.444 29 L N -1.158 119.972 121.223 -0.154 0.000 1.994 29 L HA -0.202 4.130 4.340 -0.012 0.000 0.208 29 L C 2.669 179.251 176.870 -0.481 0.000 1.071 29 L CA 1.883 56.474 54.840 -0.414 0.000 0.745 29 L CB -0.568 41.327 42.059 -0.274 0.000 0.892 29 L HN 0.521 nan 8.230 nan 0.000 0.431 30 E N 0.203 120.326 120.200 -0.129 0.000 2.085 30 E HA -0.253 4.090 4.350 -0.012 0.000 0.194 30 E C 2.361 178.964 176.600 0.005 0.000 0.994 30 E CA 1.296 57.717 56.400 0.034 0.000 0.801 30 E CB 0.095 29.846 29.700 0.086 0.000 0.743 30 E HN 0.311 nan 8.360 nan 0.000 0.453 31 R N -0.113 120.367 120.500 -0.033 0.000 2.105 31 R HA -0.144 4.189 4.340 -0.012 0.000 0.239 31 R C 2.514 178.806 176.300 -0.013 0.000 1.135 31 R CA 1.645 57.732 56.100 -0.021 0.000 0.967 31 R CB -0.329 29.954 30.300 -0.029 0.000 0.861 31 R HN 0.340 nan 8.270 nan 0.000 0.442 32 M N 0.038 119.600 119.600 -0.063 0.000 2.132 32 M HA -0.147 4.326 4.480 -0.012 0.000 0.263 32 M C 1.318 177.668 176.300 0.084 0.000 1.065 32 M CA 1.718 57.040 55.300 0.037 0.000 1.122 32 M CB 0.013 32.520 32.600 -0.154 0.000 1.365 32 M HN 0.017 nan 8.290 nan 0.000 0.411 33 F N 0.710 120.709 119.950 0.080 0.000 2.171 33 F HA -0.153 4.366 4.527 -0.014 0.000 0.300 33 F C 2.098 177.919 175.800 0.035 0.000 1.090 33 F CA 1.161 59.193 58.000 0.053 0.000 1.293 33 F CB -1.094 37.907 39.000 0.001 0.000 1.013 33 F HN 0.151 nan 8.300 nan 0.000 0.486 34 L N -1.369 119.954 121.223 0.167 0.000 2.095 34 L HA -0.131 4.202 4.340 -0.012 0.000 0.204 34 L C 2.336 179.175 176.870 -0.053 0.000 1.080 34 L CA 1.238 56.112 54.840 0.057 0.000 0.759 34 L CB -0.775 41.303 42.059 0.033 0.000 0.914 34 L HN 0.016 nan 8.230 nan 0.000 0.439 35 S N -0.760 114.832 115.700 -0.180 0.000 2.425 35 S HA 0.058 4.520 4.470 -0.012 0.000 0.225 35 S C 0.285 174.465 174.600 -0.700 0.000 1.024 35 S CA 0.690 58.567 58.200 -0.539 0.000 0.951 35 S CB 0.066 62.750 63.200 -0.861 0.000 0.796 35 S HN 0.185 nan 8.310 nan 0.000 0.498 36 F N 0.666 120.674 119.950 0.096 0.000 2.660 36 F HA 0.410 4.945 4.527 0.013 0.000 0.352 36 F C -2.436 173.454 175.800 0.150 0.000 1.257 36 F CA -2.438 55.625 58.000 0.105 0.000 1.200 36 F CB 1.015 40.071 39.000 0.093 0.000 1.473 36 F HN -0.079 nan 8.300 nan 0.000 0.561 37 P HA -0.165 nan 4.420 nan 0.000 0.221 37 P C 1.821 179.245 177.300 0.207 0.000 1.145 37 P CA 1.615 64.834 63.100 0.198 0.000 0.795 37 P CB -0.045 31.723 31.700 0.113 0.000 0.775 38 T N -3.921 110.762 114.554 0.216 0.000 2.929 38 T HA -0.141 4.202 4.350 -0.012 0.000 0.271 38 T C 1.655 176.507 174.700 0.254 0.000 1.085 38 T CA 1.785 63.996 62.100 0.185 0.000 1.125 38 T CB -1.683 67.282 68.868 0.162 0.000 0.874 38 T HN 0.226 nan 8.240 nan 0.000 0.494 39 T N -0.295 114.478 114.554 0.365 0.000 3.035 39 T HA 0.092 4.434 4.350 -0.012 0.000 0.268 39 T C 1.802 176.879 174.700 0.629 0.000 1.109 39 T CA 0.503 62.916 62.100 0.522 0.000 1.119 39 T CB -0.413 68.731 68.868 0.459 0.000 0.900 39 T HN 0.430 nan 8.240 nan 0.000 0.503 40 K N 1.334 121.972 120.400 0.397 0.000 2.283 40 K HA -0.072 4.241 4.320 -0.012 0.000 0.202 40 K C 2.634 179.305 176.600 0.117 0.000 1.048 40 K CA 1.581 57.958 56.287 0.148 0.000 0.948 40 K CB -0.497 31.984 32.500 -0.031 0.000 0.742 40 K HN 0.690 nan 8.250 nan 0.000 0.458 41 T N -1.596 112.985 114.554 0.044 0.000 2.946 41 T HA -0.180 4.163 4.350 -0.012 0.000 0.271 41 T C 1.508 176.027 174.700 -0.301 0.000 1.104 41 T CA 1.038 63.038 62.100 -0.167 0.000 1.114 41 T CB -0.331 68.367 68.868 -0.284 0.000 0.867 41 T HN 0.198 nan 8.240 nan 0.000 0.513 42 Y N -0.011 120.281 120.300 -0.014 0.000 2.523 42 Y HA 0.412 4.951 4.550 -0.018 0.000 0.279 42 Y C 0.497 176.082 175.900 -0.525 0.000 1.139 42 Y CA -0.766 57.162 58.100 -0.288 0.000 1.296 42 Y CB 0.144 38.350 38.460 -0.425 0.000 1.045 42 Y HN 0.253 nan 8.280 nan 0.000 0.538 43 F N 0.336 120.263 119.950 -0.037 0.000 2.679 43 F HA 0.351 4.868 4.527 -0.017 0.000 0.354 43 F C -1.808 173.931 175.800 -0.102 0.000 1.423 43 F CA -2.356 55.476 58.000 -0.281 0.000 1.141 43 F CB 0.507 39.056 39.000 -0.751 0.000 1.168 43 F HN -0.124 nan 8.300 nan 0.000 0.530 44 P HA -0.188 nan 4.420 nan 0.000 0.223 44 P C 1.131 178.567 177.300 0.227 0.000 1.151 44 P CA 1.593 64.785 63.100 0.154 0.000 0.787 44 P CB -0.124 31.624 31.700 0.080 0.000 0.788 45 H N -2.994 116.158 119.070 0.136 0.000 2.539 45 H HA 0.202 4.750 4.556 -0.014 0.000 0.267 45 H C 0.160 175.703 175.328 0.358 0.000 0.982 45 H CA -0.602 55.570 56.048 0.206 0.000 1.146 45 H CB -0.868 29.016 29.762 0.202 0.000 1.382 45 H HN 0.011 nan 8.280 nan 0.000 0.577 46 F N 2.038 121.836 119.950 -0.254 0.000 2.399 46 F HA 0.233 4.755 4.527 -0.008 0.000 0.328 46 F C 0.369 176.093 175.800 -0.126 0.000 1.084 46 F CA -1.786 56.082 58.000 -0.221 0.000 1.053 46 F CB 1.325 40.174 39.000 -0.252 0.000 1.209 46 F HN -0.013 nan 8.300 nan 0.000 0.502 47 D N 2.698 123.104 120.400 0.010 0.000 2.365 47 D HA 0.199 4.831 4.640 -0.012 0.000 0.237 47 D C 0.126 176.428 176.300 0.004 0.000 1.190 47 D CA 0.149 54.142 54.000 -0.013 0.000 0.867 47 D CB 0.326 41.096 40.800 -0.050 0.000 1.050 47 D HN 0.471 nan 8.370 nan 0.000 0.491 48 L N 2.855 124.068 121.223 -0.016 0.000 2.685 48 L HA 0.129 4.461 4.340 -0.012 0.000 0.233 48 L C 0.893 177.770 176.870 0.012 0.000 1.173 48 L CA -0.373 54.437 54.840 -0.049 0.000 0.961 48 L CB -0.525 41.391 42.059 -0.238 0.000 1.217 48 L HN 0.341 nan 8.230 nan 0.000 0.478 49 S N -1.900 113.813 115.700 0.022 0.000 2.593 49 S HA 0.025 4.487 4.470 -0.012 0.000 0.269 49 S C 0.064 174.713 174.600 0.080 0.000 1.334 49 S CA -0.482 57.751 58.200 0.055 0.000 1.015 49 S CB 0.540 63.766 63.200 0.042 0.000 0.912 49 S HN 0.372 nan 8.310 nan 0.000 0.541 50 H N 1.017 120.105 119.070 0.030 0.000 3.107 50 H HA 0.369 4.917 4.556 -0.013 0.000 0.301 50 H C 1.515 176.860 175.328 0.028 0.000 0.981 50 H CA 1.496 57.565 56.048 0.035 0.000 1.443 50 H CB -0.544 29.235 29.762 0.028 0.000 1.479 50 H HN 1.244 nan 8.280 nan 0.000 0.564 51 G N 3.426 112.002 108.800 -0.374 0.000 2.137 51 G HA2 -0.308 3.644 3.960 -0.012 0.000 0.237 51 G HA3 -0.308 3.644 3.960 -0.012 0.000 0.237 51 G C 0.355 175.194 174.900 -0.101 0.000 1.002 51 G CA 0.297 45.241 45.100 -0.261 0.000 0.702 51 G HN 0.892 nan 8.290 nan 0.000 0.515 52 S N -0.102 115.559 115.700 -0.064 0.000 2.549 52 S HA 0.551 5.013 4.470 -0.012 0.000 0.286 52 S C 1.868 176.435 174.600 -0.056 0.000 1.314 52 S CA 0.732 58.905 58.200 -0.045 0.000 1.062 52 S CB 0.986 64.171 63.200 -0.024 0.000 0.865 52 S HN 1.664 nan 8.310 nan 0.000 0.498 53 A N 4.358 127.136 122.820 -0.070 0.000 1.969 53 A HA -0.059 4.254 4.320 -0.012 0.000 0.218 53 A C 2.156 179.683 177.584 -0.095 0.000 1.169 53 A CA 1.350 53.346 52.037 -0.069 0.000 0.635 53 A CB -0.603 18.358 19.000 -0.065 0.000 0.810 53 A HN 0.943 nan 8.150 nan 0.000 0.445 54 Q N -0.521 119.169 119.800 -0.184 0.000 2.050 54 Q HA -0.117 4.215 4.340 -0.012 0.000 0.202 54 Q C 2.131 178.043 176.000 -0.147 0.000 0.980 54 Q CA 1.760 57.333 55.803 -0.382 0.000 0.840 54 Q CB -0.248 27.965 28.738 -0.874 0.000 0.898 54 Q HN 0.500 nan 8.270 nan 0.000 0.424 55 V N 1.220 121.141 119.914 0.012 0.000 2.343 55 V HA -0.259 3.853 4.120 -0.012 0.000 0.247 55 V C 2.191 178.373 176.094 0.147 0.000 1.051 55 V CA 1.492 63.916 62.300 0.206 0.000 1.036 55 V CB -0.488 31.450 31.823 0.193 0.000 0.654 55 V HN 0.255 nan 8.190 nan 0.000 0.451 56 K N 0.679 121.112 120.400 0.055 0.000 2.009 56 K HA -0.152 4.161 4.320 -0.012 0.000 0.210 56 K C 2.282 178.913 176.600 0.052 0.000 1.049 56 K CA 1.785 58.090 56.287 0.031 0.000 0.929 56 K CB -1.126 31.369 32.500 -0.007 0.000 0.714 56 K HN 0.544 nan 8.250 nan 0.000 0.440 57 G N 0.077 108.910 108.800 0.053 0.000 2.418 57 G HA2 -0.293 3.659 3.960 -0.012 0.000 0.217 57 G HA3 -0.293 3.659 3.960 -0.012 0.000 0.217 57 G C 1.542 176.534 174.900 0.154 0.000 1.158 57 G CA 1.239 46.383 45.100 0.073 0.000 0.771 57 G HN 0.403 nan 8.290 nan 0.000 0.545 58 H N 0.635 119.794 119.070 0.149 0.000 2.395 58 H HA 0.063 4.610 4.556 -0.014 0.000 0.299 58 H C 2.695 178.129 175.328 0.176 0.000 1.070 58 H CA 1.624 57.823 56.048 0.251 0.000 1.356 58 H CB -0.516 29.536 29.762 0.483 0.000 1.401 58 H HN 0.222 nan 8.280 nan 0.000 0.524 59 G N 0.607 109.455 108.800 0.080 0.000 2.440 59 G HA2 -0.310 3.642 3.960 -0.012 0.000 0.218 59 G HA3 -0.310 3.642 3.960 -0.012 0.000 0.218 59 G C 1.735 176.634 174.900 -0.002 0.000 1.154 59 G CA 0.799 45.907 45.100 0.014 0.000 0.767 59 G HN 0.381 nan 8.290 nan 0.000 0.552 60 K N 0.549 120.957 120.400 0.013 0.000 2.057 60 K HA -0.069 4.244 4.320 -0.012 0.000 0.206 60 K C 2.538 179.151 176.600 0.021 0.000 1.050 60 K CA 1.160 57.458 56.287 0.018 0.000 0.935 60 K CB -0.187 32.324 32.500 0.019 0.000 0.715 60 K HN 0.218 nan 8.250 nan 0.000 0.439 61 K N 0.310 120.709 120.400 -0.002 0.000 2.032 61 K HA -0.129 4.183 4.320 -0.012 0.000 0.209 61 K C 2.110 178.698 176.600 -0.020 0.000 1.048 61 K CA 1.547 57.835 56.287 0.001 0.000 0.927 61 K CB -0.218 32.297 32.500 0.026 0.000 0.712 61 K HN -0.003 nan 8.250 nan 0.000 0.441 62 V N 1.514 121.363 119.914 -0.109 0.000 2.295 62 V HA -0.262 3.850 4.120 -0.012 0.000 0.246 62 V C 2.447 178.573 176.094 0.054 0.000 1.049 62 V CA 2.060 64.330 62.300 -0.050 0.000 1.024 62 V CB -0.762 30.998 31.823 -0.104 0.000 0.648 62 V HN 0.370 nan 8.190 nan 0.000 0.447 63 A N -0.125 122.754 122.820 0.098 0.000 1.902 63 A HA -0.263 4.050 4.320 -0.012 0.000 0.217 63 A C 1.984 179.707 177.584 0.231 0.000 1.181 63 A CA 2.083 54.263 52.037 0.238 0.000 0.623 63 A CB -0.678 18.446 19.000 0.208 0.000 0.818 63 A HN 0.532 nan 8.150 nan 0.000 0.443 64 D N 0.015 120.497 120.400 0.137 0.000 2.144 64 D HA -0.057 4.575 4.640 -0.012 0.000 0.199 64 D C 2.197 178.555 176.300 0.097 0.000 0.984 64 D CA 1.516 55.589 54.000 0.121 0.000 0.834 64 D CB -0.375 40.476 40.800 0.084 0.000 0.955 64 D HN 0.432 nan 8.370 nan 0.000 0.465 65 A N 0.367 123.229 122.820 0.070 0.000 1.930 65 A HA -0.084 4.229 4.320 -0.012 0.000 0.217 65 A C 2.358 179.940 177.584 -0.004 0.000 1.175 65 A CA 0.757 52.819 52.037 0.042 0.000 0.627 65 A CB -0.645 18.381 19.000 0.042 0.000 0.815 65 A HN 0.202 nan 8.150 nan 0.000 0.443 66 L N -0.809 120.391 121.223 -0.039 0.000 2.056 66 L HA -0.146 4.186 4.340 -0.012 0.000 0.207 66 L C 2.772 179.434 176.870 -0.345 0.000 1.078 66 L CA 1.742 56.452 54.840 -0.216 0.000 0.749 66 L CB -0.941 40.925 42.059 -0.321 0.000 0.901 66 L HN 0.337 nan 8.230 nan 0.000 0.433 67 T N -0.585 113.881 114.554 -0.146 0.000 2.720 67 T HA -0.214 4.129 4.350 -0.012 0.000 0.268 67 T C 1.671 176.372 174.700 0.001 0.000 1.037 67 T CA 1.858 63.961 62.100 0.006 0.000 1.144 67 T CB -0.329 68.754 68.868 0.358 0.000 0.864 67 T HN 0.286 nan 8.240 nan 0.000 0.444 68 N N 1.129 119.858 118.700 0.049 0.000 2.188 68 N HA -0.006 4.727 4.740 -0.012 0.000 0.184 68 N C 1.846 177.437 175.510 0.135 0.000 1.018 68 N CA 1.280 54.400 53.050 0.116 0.000 0.858 68 N CB -0.352 38.205 38.487 0.117 0.000 0.989 68 N HN 0.361 nan 8.380 nan 0.000 0.426 69 A N -0.281 122.577 122.820 0.062 0.000 1.930 69 A HA -0.011 4.302 4.320 -0.012 0.000 0.217 69 A C 2.307 179.974 177.584 0.139 0.000 1.175 69 A CA 1.267 53.368 52.037 0.108 0.000 0.627 69 A CB -0.654 18.377 19.000 0.050 0.000 0.815 69 A HN 0.167 nan 8.150 nan 0.000 0.443 70 V N -0.054 119.866 119.914 0.009 0.000 2.358 70 V HA -0.227 3.885 4.120 -0.012 0.000 0.246 70 V C 3.008 179.053 176.094 -0.081 0.000 1.047 70 V CA 1.811 64.032 62.300 -0.131 0.000 1.035 70 V CB -1.253 30.360 31.823 -0.350 0.000 0.658 70 V HN 0.580 nan 8.190 nan 0.000 0.452 71 A N -1.336 121.434 122.820 -0.083 0.000 2.019 71 A HA -0.187 4.126 4.320 -0.012 0.000 0.219 71 A C 1.632 178.962 177.584 -0.423 0.000 1.164 71 A CA 1.439 53.346 52.037 -0.218 0.000 0.644 71 A CB -0.476 18.402 19.000 -0.204 0.000 0.805 71 A HN 0.718 nan 8.150 nan 0.000 0.449 72 H N -1.536 117.544 119.070 0.016 0.000 2.505 72 H HA 0.201 4.749 4.556 -0.013 0.000 0.260 72 H C 1.200 176.546 175.328 0.029 0.000 1.168 72 H CA 0.047 56.107 56.048 0.019 0.000 0.945 72 H CB 0.292 30.063 29.762 0.016 0.000 1.800 72 H HN 0.205 nan 8.280 nan 0.000 0.586 73 V N 0.666 120.628 119.914 0.080 0.000 2.660 73 V HA -0.207 3.906 4.120 -0.012 0.000 0.257 73 V C 1.172 177.313 176.094 0.079 0.000 1.088 73 V CA 2.039 64.394 62.300 0.091 0.000 1.106 73 V CB 0.045 31.888 31.823 0.034 0.000 0.686 73 V HN 0.454 nan 8.190 nan 0.000 0.481 74 D N -0.876 119.565 120.400 0.068 0.000 2.349 74 D HA 0.075 4.707 4.640 -0.012 0.000 0.214 74 D C 0.338 176.674 176.300 0.060 0.000 1.063 74 D CA 0.463 54.495 54.000 0.054 0.000 0.847 74 D CB 0.533 41.356 40.800 0.039 0.000 0.933 74 D HN 0.528 nan 8.370 nan 0.000 0.513 75 D N -0.086 120.364 120.400 0.083 0.000 3.118 75 D HA 0.134 4.767 4.640 -0.012 0.000 0.352 75 D C 1.450 177.775 176.300 0.041 0.000 1.498 75 D CA -0.083 53.951 54.000 0.057 0.000 0.759 75 D CB 0.149 40.988 40.800 0.066 0.000 1.251 75 D HN -0.193 nan 8.370 nan 0.000 0.504 76 M N 0.067 119.693 119.600 0.042 0.000 2.080 76 M HA -0.046 4.426 4.480 -0.012 0.000 0.260 76 M C -0.816 175.472 176.300 -0.021 0.000 1.068 76 M CA 1.841 57.151 55.300 0.017 0.000 1.109 76 M CB -1.110 31.492 32.600 0.004 0.000 1.342 76 M HN 0.111 nan 8.290 nan 0.000 0.405 77 P HA -0.135 nan 4.420 nan 0.000 0.216 77 P C 0.766 178.046 177.300 -0.032 0.000 1.150 77 P CA 1.274 64.353 63.100 -0.035 0.000 0.843 77 P CB -0.226 31.455 31.700 -0.031 0.000 0.787 78 N N -0.700 117.981 118.700 -0.032 0.000 2.251 78 N HA -0.022 4.711 4.740 -0.012 0.000 0.181 78 N C 1.766 177.234 175.510 -0.071 0.000 1.019 78 N CA 1.242 54.266 53.050 -0.044 0.000 0.862 78 N CB -0.779 37.684 38.487 -0.042 0.000 0.992 78 N HN 0.034 nan 8.380 nan 0.000 0.429 79 A N 1.184 123.948 122.820 -0.093 0.000 1.978 79 A HA -0.038 4.274 4.320 -0.012 0.000 0.220 79 A C 1.987 179.532 177.584 -0.065 0.000 1.170 79 A CA 1.052 53.005 52.037 -0.140 0.000 0.636 79 A CB -0.433 18.494 19.000 -0.120 0.000 0.810 79 A HN 0.224 nan 8.150 nan 0.000 0.448 80 L N -1.423 119.775 121.223 -0.041 0.000 2.693 80 L HA 0.117 4.449 4.340 -0.012 0.000 0.235 80 L C 2.199 179.063 176.870 -0.009 0.000 1.127 80 L CA 0.173 54.999 54.840 -0.023 0.000 0.914 80 L CB 0.040 42.074 42.059 -0.042 0.000 1.193 80 L HN 0.297 nan 8.230 nan 0.000 0.502 81 S N 1.068 116.760 115.700 -0.013 0.000 2.390 81 S HA -0.347 4.116 4.470 -0.012 0.000 0.234 81 S C 2.218 176.833 174.600 0.024 0.000 1.063 81 S CA 2.131 60.332 58.200 0.001 0.000 1.108 81 S CB -0.019 63.179 63.200 -0.003 0.000 0.975 81 S HN 0.580 nan 8.310 nan 0.000 0.442 82 A N 0.440 123.278 122.820 0.029 0.000 1.902 82 A HA -0.055 4.257 4.320 -0.012 0.000 0.217 82 A C 2.080 179.710 177.584 0.077 0.000 1.181 82 A CA 1.531 53.597 52.037 0.048 0.000 0.623 82 A CB -0.694 18.331 19.000 0.041 0.000 0.818 82 A HN 0.473 nan 8.150 nan 0.000 0.443 83 L N -0.438 120.841 121.223 0.093 0.000 2.093 83 L HA -0.046 4.286 4.340 -0.012 0.000 0.208 83 L C 2.725 179.734 176.870 0.232 0.000 1.085 83 L CA 2.125 57.075 54.840 0.183 0.000 0.755 83 L CB -0.747 41.402 42.059 0.150 0.000 0.904 83 L HN 0.401 nan 8.230 nan 0.000 0.435 84 S N -0.983 114.779 115.700 0.102 0.000 2.368 84 S HA -0.178 4.285 4.470 -0.012 0.000 0.225 84 S C 1.693 176.315 174.600 0.036 0.000 1.030 84 S CA 1.471 59.707 58.200 0.060 0.000 0.999 84 S CB -0.221 62.978 63.200 -0.001 0.000 0.844 84 S HN 0.495 nan 8.310 nan 0.000 0.459 85 D N 0.961 121.376 120.400 0.025 0.000 2.117 85 D HA -0.063 4.570 4.640 -0.012 0.000 0.198 85 D C 1.953 178.231 176.300 -0.037 0.000 0.982 85 D CA 0.878 54.871 54.000 -0.011 0.000 0.828 85 D CB -0.512 40.359 40.800 0.119 0.000 0.967 85 D HN 0.364 nan 8.370 nan 0.000 0.464 86 L N 0.604 121.848 121.223 0.035 0.000 2.012 86 L HA -0.195 4.138 4.340 -0.012 0.000 0.210 86 L C 2.084 178.890 176.870 -0.106 0.000 1.073 86 L CA 1.943 56.773 54.840 -0.017 0.000 0.748 86 L CB -0.518 41.536 42.059 -0.008 0.000 0.891 86 L HN 0.023 nan 8.230 nan 0.000 0.431 87 H N -0.845 118.225 119.070 0.000 0.000 2.357 87 H HA 0.039 4.587 4.556 -0.012 0.000 0.301 87 H C 2.164 177.375 175.328 -0.196 0.000 1.082 87 H CA 1.482 57.562 56.048 0.053 0.000 1.342 87 H CB -0.306 29.619 29.762 0.271 0.000 1.389 87 H HN 0.509 nan 8.280 nan 0.000 0.511 88 A N -0.022 122.628 122.820 -0.282 0.000 1.898 88 A HA -0.162 4.151 4.320 -0.012 0.000 0.216 88 A C 1.541 178.722 177.584 -0.673 0.000 1.181 88 A CA 1.780 53.336 52.037 -0.803 0.000 0.620 88 A CB -0.433 18.136 19.000 -0.719 0.000 0.819 88 A HN 0.575 nan 8.150 nan 0.000 0.442 89 H N -2.330 116.632 119.070 -0.181 0.000 2.557 89 H HA 0.200 4.750 4.556 -0.010 0.000 0.281 89 H C 1.996 177.255 175.328 -0.115 0.000 0.990 89 H CA 0.969 56.938 56.048 -0.132 0.000 1.278 89 H CB 0.471 30.187 29.762 -0.077 0.000 1.451 89 H HN 0.428 nan 8.280 nan 0.000 0.516 90 K N 0.918 121.303 120.400 -0.024 0.000 2.267 90 K HA 0.090 4.403 4.320 -0.012 0.000 0.213 90 K C 1.709 178.258 176.600 -0.085 0.000 1.060 90 K CA 0.187 56.446 56.287 -0.047 0.000 0.935 90 K CB 0.225 32.699 32.500 -0.043 0.000 1.096 90 K HN 0.083 nan 8.250 nan 0.000 0.468 91 L N 1.049 122.195 121.223 -0.130 0.000 2.046 91 L HA -0.008 4.324 4.340 -0.012 0.000 0.208 91 L C 0.686 177.530 176.870 -0.042 0.000 1.077 91 L CA 0.970 55.736 54.840 -0.123 0.000 0.747 91 L CB -0.466 41.447 42.059 -0.243 0.000 0.896 91 L HN 0.301 nan 8.230 nan 0.000 0.432 92 R N -0.372 120.078 120.500 -0.083 0.000 3.322 92 R HA -0.142 4.191 4.340 -0.012 0.000 0.253 92 R C -0.611 175.781 176.300 0.153 0.000 0.987 92 R CA -0.160 55.891 56.100 -0.081 0.000 0.666 92 R CB -1.956 28.297 30.300 -0.078 0.000 1.072 92 R HN 0.096 nan 8.270 nan 0.000 0.447 93 V N 1.096 121.129 119.914 0.197 0.000 2.572 93 V HA -0.020 4.092 4.120 -0.012 0.000 0.291 93 V C 1.210 177.482 176.094 0.297 0.000 1.039 93 V CA -0.035 62.242 62.300 -0.039 0.000 1.055 93 V CB 1.104 32.748 31.823 -0.300 0.000 0.969 93 V HN 0.227 nan 8.190 nan 0.000 0.482 94 D N 6.391 126.920 120.400 0.215 0.000 2.455 94 D HA 0.050 4.682 4.640 -0.012 0.000 0.241 94 D C -1.543 174.881 176.300 0.207 0.000 1.138 94 D CA -1.256 52.901 54.000 0.261 0.000 0.877 94 D CB 1.908 42.856 40.800 0.246 0.000 1.187 94 D HN 0.256 nan 8.370 nan 0.000 0.451 95 P HA -0.195 nan 4.420 nan 0.000 0.217 95 P C 1.523 178.908 177.300 0.141 0.000 1.148 95 P CA 1.150 64.272 63.100 0.037 0.000 0.834 95 P CB 0.031 31.624 31.700 -0.178 0.000 0.783 96 V N -2.645 117.315 119.914 0.078 0.000 2.594 96 V HA -0.245 3.867 4.120 -0.012 0.000 0.253 96 V C 1.511 177.613 176.094 0.013 0.000 1.069 96 V CA 2.128 64.449 62.300 0.036 0.000 1.082 96 V CB -1.923 29.911 31.823 0.019 0.000 0.680 96 V HN 0.045 nan 8.190 nan 0.000 0.469 97 N N 0.329 119.036 118.700 0.010 0.000 2.381 97 N HA 0.045 4.777 4.740 -0.012 0.000 0.182 97 N C 1.362 176.744 175.510 -0.213 0.000 1.025 97 N CA 1.450 54.422 53.050 -0.129 0.000 0.888 97 N CB -0.437 37.923 38.487 -0.211 0.000 0.965 97 N HN 0.560 nan 8.380 nan 0.000 0.438 98 F N 1.403 121.275 119.950 -0.130 0.000 2.146 98 F HA -0.103 4.405 4.527 -0.031 0.000 0.298 98 F C 2.260 177.991 175.800 -0.115 0.000 1.096 98 F CA 0.980 58.901 58.000 -0.132 0.000 1.275 98 F CB -0.284 38.614 39.000 -0.170 0.000 1.008 98 F HN 0.047 nan 8.300 nan 0.000 0.480 99 K N 0.928 121.357 120.400 0.048 0.000 2.147 99 K HA -0.133 4.179 4.320 -0.012 0.000 0.205 99 K C 1.613 178.158 176.600 -0.092 0.000 1.049 99 K CA 1.677 57.952 56.287 -0.020 0.000 0.936 99 K CB -0.776 31.702 32.500 -0.038 0.000 0.722 99 K HN 0.313 nan 8.250 nan 0.000 0.446 100 L N 0.118 121.216 121.223 -0.210 0.000 2.072 100 L HA -0.051 4.282 4.340 -0.012 0.000 0.205 100 L C 2.466 179.253 176.870 -0.138 0.000 1.079 100 L CA 0.577 55.173 54.840 -0.406 0.000 0.752 100 L CB -0.551 41.142 42.059 -0.610 0.000 0.906 100 L HN 0.212 nan 8.230 nan 0.000 0.436 101 L N -0.597 120.565 121.223 -0.102 0.000 2.072 101 L HA -0.101 4.232 4.340 -0.012 0.000 0.205 101 L C 2.605 179.481 176.870 0.009 0.000 1.079 101 L CA 1.606 56.413 54.840 -0.055 0.000 0.752 101 L CB -0.467 41.526 42.059 -0.109 0.000 0.906 101 L HN 0.042 nan 8.230 nan 0.000 0.436 102 S N -0.956 114.760 115.700 0.027 0.000 2.359 102 S HA -0.341 4.122 4.470 -0.012 0.000 0.223 102 S C 1.962 176.625 174.600 0.105 0.000 1.039 102 S CA 1.758 59.999 58.200 0.069 0.000 1.042 102 S CB -0.716 62.525 63.200 0.069 0.000 0.915 102 S HN 0.792 nan 8.310 nan 0.000 0.439 103 H N 0.451 119.540 119.070 0.033 0.000 2.319 103 H HA -0.101 4.455 4.556 -0.001 0.000 0.299 103 H C 2.106 177.486 175.328 0.086 0.000 1.092 103 H CA 1.980 58.072 56.048 0.073 0.000 1.302 103 H CB -0.715 29.092 29.762 0.074 0.000 1.373 103 H HN 0.406 nan 8.280 nan 0.000 0.497 104 C N 0.020 119.315 119.300 -0.008 0.000 2.432 104 C HA -0.022 4.431 4.460 -0.012 0.000 0.280 104 C C 2.720 177.660 174.990 -0.085 0.000 1.353 104 C CA 0.319 59.295 59.018 -0.070 0.000 1.766 104 C CB -1.110 26.658 27.740 0.045 0.000 1.924 104 C HN 0.531 nan 8.230 nan 0.000 0.509 105 L N 0.445 121.653 121.223 -0.024 0.000 2.056 105 L HA -0.009 4.323 4.340 -0.012 0.000 0.207 105 L C 2.364 179.226 176.870 -0.013 0.000 1.078 105 L CA 1.650 56.508 54.840 0.029 0.000 0.749 105 L CB -1.025 41.093 42.059 0.099 0.000 0.901 105 L HN 0.303 nan 8.230 nan 0.000 0.433 106 L N -1.932 119.272 121.223 -0.031 0.000 2.046 106 L HA -0.209 4.124 4.340 -0.012 0.000 0.208 106 L C 2.429 179.101 176.870 -0.330 0.000 1.077 106 L CA 0.764 55.557 54.840 -0.078 0.000 0.747 106 L CB -0.523 41.567 42.059 0.052 0.000 0.896 106 L HN 0.077 nan 8.230 nan 0.000 0.432 107 V N -0.431 119.280 119.914 -0.338 0.000 2.295 107 V HA -0.289 3.823 4.120 -0.012 0.000 0.246 107 V C 2.564 178.458 176.094 -0.334 0.000 1.049 107 V CA 2.377 64.462 62.300 -0.360 0.000 1.024 107 V CB -0.723 30.901 31.823 -0.332 0.000 0.648 107 V HN 0.490 nan 8.190 nan 0.000 0.447 108 T N 0.563 114.973 114.554 -0.241 0.000 2.684 108 T HA -0.161 4.181 4.350 -0.012 0.000 0.267 108 T C 1.883 176.423 174.700 -0.266 0.000 1.036 108 T CA 1.683 63.672 62.100 -0.187 0.000 1.148 108 T CB -0.330 68.474 68.868 -0.106 0.000 0.863 108 T HN 0.297 nan 8.240 nan 0.000 0.436 109 L N 0.765 121.801 121.223 -0.313 0.000 2.017 109 L HA -0.086 4.247 4.340 -0.012 0.000 0.208 109 L C 3.125 179.672 176.870 -0.538 0.000 1.073 109 L CA 1.237 55.876 54.840 -0.334 0.000 0.745 109 L CB -0.809 41.169 42.059 -0.135 0.000 0.894 109 L HN 0.248 nan 8.230 nan 0.000 0.432 110 A N 0.292 122.532 122.820 -0.966 0.000 1.883 110 A HA -0.233 4.080 4.320 -0.012 0.000 0.217 110 A C 2.490 179.765 177.584 -0.514 0.000 1.186 110 A CA 2.000 53.359 52.037 -1.130 0.000 0.624 110 A CB -0.787 17.490 19.000 -1.204 0.000 0.822 110 A HN 0.421 nan 8.150 nan 0.000 0.444 111 A N -2.151 120.404 122.820 -0.443 0.000 2.067 111 A HA -0.115 4.197 4.320 -0.012 0.000 0.219 111 A C 1.926 179.212 177.584 -0.495 0.000 1.158 111 A CA 1.471 53.261 52.037 -0.412 0.000 0.661 111 A CB -0.612 18.131 19.000 -0.428 0.000 0.801 111 A HN 0.716 nan 8.150 nan 0.000 0.452 112 H N -1.775 117.063 119.070 -0.387 0.000 2.729 112 H HA 0.311 4.859 4.556 -0.014 0.000 0.263 112 H C -0.078 175.114 175.328 -0.226 0.000 0.961 112 H CA 0.292 56.122 56.048 -0.364 0.000 1.217 112 H CB 0.462 29.794 29.762 -0.717 0.000 1.447 112 H HN 0.316 nan 8.280 nan 0.000 0.496 113 L N 3.249 124.421 121.223 -0.084 0.000 2.784 113 L HA 0.210 4.542 4.340 -0.012 0.000 0.241 113 L C -1.675 175.216 176.870 0.035 0.000 1.352 113 L CA -1.321 53.515 54.840 -0.006 0.000 0.911 113 L CB 1.209 43.293 42.059 0.042 0.000 1.227 113 L HN -0.059 nan 8.230 nan 0.000 0.501 114 P HA -0.238 nan 4.420 nan 0.000 0.216 114 P C 1.439 178.780 177.300 0.069 0.000 1.153 114 P CA 1.668 64.786 63.100 0.031 0.000 0.858 114 P CB 0.526 32.219 31.700 -0.010 0.000 0.789 115 A N 0.770 123.618 122.820 0.046 0.000 1.929 115 A HA -0.142 4.170 4.320 -0.012 0.000 0.216 115 A C 2.119 179.739 177.584 0.059 0.000 1.176 115 A CA 1.384 53.447 52.037 0.043 0.000 0.628 115 A CB -0.766 18.248 19.000 0.024 0.000 0.816 115 A HN 0.202 nan 8.150 nan 0.000 0.444 116 E N -1.006 119.242 120.200 0.080 0.000 2.250 116 E HA -0.023 4.320 4.350 -0.012 0.000 0.192 116 E C 0.293 176.970 176.600 0.128 0.000 0.986 116 E CA 0.032 56.485 56.400 0.088 0.000 0.849 116 E CB -0.496 29.256 29.700 0.087 0.000 0.797 116 E HN 0.511 nan 8.360 nan 0.000 0.482 117 F N 4.439 124.390 119.950 0.002 0.000 2.626 117 F HA 0.022 4.539 4.527 -0.016 0.000 0.374 117 F C 0.588 176.407 175.800 0.032 0.000 1.184 117 F CA -0.237 57.767 58.000 0.006 0.000 1.339 117 F CB -0.608 38.370 39.000 -0.035 0.000 1.730 117 F HN -0.198 nan 8.300 nan 0.000 0.650 118 T N 0.232 114.714 114.554 -0.119 0.000 2.788 118 T HA 0.246 4.588 4.350 -0.012 0.000 0.287 118 T C -1.503 173.078 174.700 -0.199 0.000 1.007 118 T CA -1.627 60.410 62.100 -0.105 0.000 1.005 118 T CB 1.325 70.162 68.868 -0.052 0.000 1.012 118 T HN 0.062 nan 8.240 nan 0.000 0.530 119 P HA -0.085 nan 4.420 nan 0.000 0.216 119 P C 1.676 178.897 177.300 -0.132 0.000 1.153 119 P CA 1.728 64.763 63.100 -0.109 0.000 0.858 119 P CB -0.324 31.337 31.700 -0.065 0.000 0.789 120 A N -0.831 121.930 122.820 -0.099 0.000 1.877 120 A HA -0.154 4.158 4.320 -0.012 0.000 0.216 120 A C 2.349 179.884 177.584 -0.082 0.000 1.186 120 A CA 1.861 53.852 52.037 -0.078 0.000 0.620 120 A CB -1.647 17.323 19.000 -0.051 0.000 0.822 120 A HN 0.037 nan 8.150 nan 0.000 0.443 121 V N -0.482 119.366 119.914 -0.110 0.000 2.358 121 V HA -0.271 3.841 4.120 -0.012 0.000 0.246 121 V C 2.407 178.419 176.094 -0.137 0.000 1.047 121 V CA 2.194 64.434 62.300 -0.099 0.000 1.035 121 V CB -1.059 30.716 31.823 -0.081 0.000 0.658 121 V HN 0.858 nan 8.190 nan 0.000 0.452 122 H N 0.338 119.101 119.070 -0.511 0.000 2.319 122 H HA -0.227 4.320 4.556 -0.016 0.000 0.297 122 H C 2.247 177.481 175.328 -0.157 0.000 1.097 122 H CA 1.603 57.298 56.048 -0.588 0.000 1.285 122 H CB 0.079 29.376 29.762 -0.775 0.000 1.368 122 H HN 0.418 nan 8.280 nan 0.000 0.495 123 A N 0.096 122.881 122.820 -0.059 0.000 1.877 123 A HA -0.171 4.141 4.320 -0.012 0.000 0.216 123 A C 2.612 180.212 177.584 0.027 0.000 1.186 123 A CA 1.818 53.818 52.037 -0.062 0.000 0.620 123 A CB -0.785 18.157 19.000 -0.097 0.000 0.822 123 A HN 0.505 nan 8.150 nan 0.000 0.443 124 S N -0.217 115.500 115.700 0.028 0.000 2.368 124 S HA -0.050 4.412 4.470 -0.012 0.000 0.224 124 S C 1.835 176.513 174.600 0.130 0.000 1.029 124 S CA 1.303 59.537 58.200 0.056 0.000 0.988 124 S CB -0.414 62.799 63.200 0.020 0.000 0.838 124 S HN 0.493 nan 8.310 nan 0.000 0.462 125 L N 1.024 122.343 121.223 0.160 0.000 2.093 125 L HA -0.154 4.178 4.340 -0.012 0.000 0.208 125 L C 2.377 179.427 176.870 0.300 0.000 1.085 125 L CA 1.418 56.417 54.840 0.264 0.000 0.755 125 L CB -0.545 41.694 42.059 0.300 0.000 0.904 125 L HN 0.282 nan 8.230 nan 0.000 0.435 126 D N 0.193 120.745 120.400 0.253 0.000 2.097 126 D HA -0.186 4.447 4.640 -0.012 0.000 0.195 126 D C 2.171 178.558 176.300 0.145 0.000 0.989 126 D CA 1.352 55.479 54.000 0.212 0.000 0.827 126 D CB 0.178 41.103 40.800 0.208 0.000 0.966 126 D HN 0.069 nan 8.370 nan 0.000 0.456 127 K N -0.862 119.615 120.400 0.127 0.000 2.097 127 K HA -0.129 4.184 4.320 -0.012 0.000 0.206 127 K C 2.041 178.712 176.600 0.118 0.000 1.049 127 K CA 0.884 57.226 56.287 0.092 0.000 0.933 127 K CB -0.310 32.235 32.500 0.075 0.000 0.717 127 K HN 0.192 nan 8.250 nan 0.000 0.442 128 F N 1.828 121.787 119.950 0.015 0.000 2.075 128 F HA -0.164 4.357 4.527 -0.009 0.000 0.297 128 F C 1.729 177.520 175.800 -0.015 0.000 1.113 128 F CA 1.385 59.381 58.000 -0.006 0.000 1.218 128 F CB -0.352 38.646 39.000 -0.003 0.000 0.984 128 F HN -0.130 nan 8.300 nan 0.000 0.472 129 L N 0.070 121.251 121.223 -0.071 0.000 2.131 129 L HA -0.194 4.138 4.340 -0.012 0.000 0.210 129 L C 2.772 179.547 176.870 -0.158 0.000 1.092 129 L CA 1.070 55.802 54.840 -0.180 0.000 0.759 129 L CB -1.234 40.840 42.059 0.025 0.000 0.903 129 L HN 0.301 nan 8.230 nan 0.000 0.435 130 A N -0.754 122.018 122.820 -0.080 0.000 1.902 130 A HA -0.188 4.125 4.320 -0.012 0.000 0.217 130 A C 2.531 180.029 177.584 -0.143 0.000 1.181 130 A CA 2.071 54.060 52.037 -0.081 0.000 0.623 130 A CB -0.540 18.439 19.000 -0.036 0.000 0.818 130 A HN 0.347 nan 8.150 nan 0.000 0.443 131 S N -0.584 115.016 115.700 -0.167 0.000 2.368 131 S HA -0.108 4.354 4.470 -0.012 0.000 0.224 131 S C 1.930 176.373 174.600 -0.262 0.000 1.029 131 S CA 1.351 59.442 58.200 -0.183 0.000 0.988 131 S CB -0.397 62.716 63.200 -0.145 0.000 0.838 131 S HN 0.342 nan 8.310 nan 0.000 0.462 132 V N 1.576 121.255 119.914 -0.392 0.000 2.295 132 V HA -0.169 3.944 4.120 -0.012 0.000 0.246 132 V C 2.434 178.354 176.094 -0.291 0.000 1.049 132 V CA 1.937 64.008 62.300 -0.383 0.000 1.024 132 V CB -0.964 30.548 31.823 -0.518 0.000 0.648 132 V HN 0.418 nan 8.190 nan 0.000 0.447 133 S N -0.303 115.241 115.700 -0.260 0.000 2.370 133 S HA -0.237 4.225 4.470 -0.012 0.000 0.226 133 S C 2.077 176.397 174.600 -0.465 0.000 1.033 133 S CA 2.092 60.099 58.200 -0.322 0.000 1.011 133 S CB -0.494 62.608 63.200 -0.163 0.000 0.852 133 S HN 0.696 nan 8.310 nan 0.000 0.457 134 T N 1.903 116.264 114.554 -0.322 0.000 2.746 134 T HA -0.056 4.287 4.350 -0.012 0.000 0.267 134 T C 1.921 176.455 174.700 -0.275 0.000 1.039 134 T CA 1.195 63.124 62.100 -0.285 0.000 1.142 134 T CB -0.382 68.373 68.868 -0.188 0.000 0.866 134 T HN 0.183 nan 8.240 nan 0.000 0.444 135 V N 1.502 121.269 119.914 -0.244 0.000 2.307 135 V HA -0.078 4.035 4.120 -0.012 0.000 0.245 135 V C 2.438 178.404 176.094 -0.214 0.000 1.045 135 V CA 1.413 63.599 62.300 -0.190 0.000 1.024 135 V CB -0.607 31.124 31.823 -0.154 0.000 0.651 135 V HN 0.454 nan 8.190 nan 0.000 0.449 136 L N -0.475 120.568 121.223 -0.301 0.000 2.353 136 L HA -0.124 4.209 4.340 -0.012 0.000 0.220 136 L C 2.095 178.750 176.870 -0.357 0.000 1.133 136 L CA 1.421 56.070 54.840 -0.319 0.000 0.798 136 L CB -0.505 41.304 42.059 -0.417 0.000 0.922 136 L HN 0.330 nan 8.230 nan 0.000 0.445 137 T N -1.943 112.293 114.554 -0.530 0.000 3.044 137 T HA 0.018 4.361 4.350 -0.012 0.000 0.260 137 T C 1.788 176.297 174.700 -0.319 0.000 1.019 137 T CA 0.657 62.338 62.100 -0.698 0.000 0.921 137 T CB 0.242 68.512 68.868 -0.997 0.000 1.053 137 T HN 0.434 nan 8.240 nan 0.000 0.533 138 S N 1.352 116.947 115.700 -0.176 0.000 2.423 138 S HA 0.011 4.473 4.470 -0.012 0.000 0.231 138 S C 1.475 176.072 174.600 -0.005 0.000 1.014 138 S CA 0.736 58.880 58.200 -0.092 0.000 0.965 138 S CB -0.237 62.910 63.200 -0.089 0.000 0.785 138 S HN 0.382 nan 8.310 nan 0.000 0.495 139 K N -0.464 119.966 120.400 0.049 0.000 2.440 139 K HA 0.301 4.614 4.320 -0.012 0.000 0.206 139 K C 0.367 177.013 176.600 0.076 0.000 1.025 139 K CA -0.267 56.048 56.287 0.047 0.000 1.135 139 K CB 0.016 32.507 32.500 -0.016 0.000 0.856 139 K HN 0.220 nan 8.250 nan 0.000 0.502 140 Y N 1.918 122.160 120.300 -0.097 0.000 2.224 140 Y HA -0.186 4.363 4.550 -0.002 0.000 0.289 140 Y C 1.009 176.901 175.900 -0.013 0.000 1.146 140 Y CA 1.013 59.073 58.100 -0.068 0.000 1.182 140 Y CB 0.103 38.524 38.460 -0.065 0.000 0.983 140 Y HN 0.124 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.583 120.500 0.139 0.000 2.786 141 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 141 R CA 0.000 56.152 56.100 0.086 0.000 0.921 141 R CB 0.000 30.348 30.300 0.081 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535