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 1yev_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 SVSTVLTS 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 2.857 124.097 121.223 0.028 0.000 2.255 2 L HA 0.519 4.858 4.340 -0.002 0.000 0.289 2 L C 0.894 177.777 176.870 0.022 0.000 1.046 2 L CA -0.035 54.828 54.840 0.038 0.000 0.816 2 L CB 1.643 43.741 42.059 0.066 0.000 1.197 2 L HN 1.010 nan 8.230 nan 0.000 0.427 3 S N 3.720 119.429 115.700 0.014 0.000 2.608 3 S HA 0.279 4.748 4.470 -0.002 0.000 0.261 3 S C -1.792 172.810 174.600 0.005 0.000 1.314 3 S CA -1.003 57.201 58.200 0.007 0.000 0.992 3 S CB 1.045 64.247 63.200 0.002 0.000 0.935 3 S HN 0.374 nan 8.310 nan 0.000 0.564 4 P HA -0.045 nan 4.420 nan 0.000 0.215 4 P C 1.626 178.923 177.300 -0.005 0.000 1.153 4 P CA 2.028 65.127 63.100 -0.001 0.000 0.853 4 P CB -0.319 31.380 31.700 -0.002 0.000 0.788 5 A N -0.097 122.720 122.820 -0.005 0.000 1.877 5 A HA -0.230 4.089 4.320 -0.002 0.000 0.216 5 A C 2.056 179.634 177.584 -0.010 0.000 1.186 5 A CA 2.055 54.087 52.037 -0.008 0.000 0.620 5 A CB -1.496 17.499 19.000 -0.008 0.000 0.822 5 A HN 0.093 nan 8.150 nan 0.000 0.443 6 D N -0.202 120.194 120.400 -0.006 0.000 2.158 6 D HA -0.150 4.489 4.640 -0.002 0.000 0.197 6 D C 1.919 178.206 176.300 -0.021 0.000 0.995 6 D CA 1.493 55.490 54.000 -0.005 0.000 0.846 6 D CB -0.216 40.592 40.800 0.013 0.000 0.941 6 D HN 0.524 nan 8.370 nan 0.000 0.456 7 K N -0.108 120.280 120.400 -0.020 0.000 2.057 7 K HA -0.044 4.275 4.320 -0.002 0.000 0.206 7 K C 2.213 178.783 176.600 -0.050 0.000 1.050 7 K CA 1.058 57.322 56.287 -0.039 0.000 0.935 7 K CB -0.095 32.394 32.500 -0.020 0.000 0.715 7 K HN 0.018 nan 8.250 nan 0.000 0.439 8 T N 1.199 115.735 114.554 -0.030 0.000 2.684 8 T HA -0.139 4.210 4.350 -0.002 0.000 0.267 8 T C 1.496 176.182 174.700 -0.024 0.000 1.036 8 T CA 1.659 63.745 62.100 -0.023 0.000 1.148 8 T CB -0.380 68.480 68.868 -0.014 0.000 0.863 8 T HN 0.336 nan 8.240 nan 0.000 0.436 9 N N 0.277 118.961 118.700 -0.025 0.000 2.084 9 N HA -0.082 4.657 4.740 -0.002 0.000 0.190 9 N C 1.890 177.384 175.510 -0.026 0.000 1.030 9 N CA 0.911 53.949 53.050 -0.019 0.000 0.849 9 N CB -0.215 38.260 38.487 -0.020 0.000 1.012 9 N HN 0.102 nan 8.380 nan 0.000 0.423 10 V N 1.955 121.823 119.914 -0.076 0.000 2.261 10 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 10 V C 2.142 178.183 176.094 -0.090 0.000 1.047 10 V CA 1.595 63.802 62.300 -0.155 0.000 1.015 10 V CB -0.426 31.155 31.823 -0.404 0.000 0.642 10 V HN 0.289 nan 8.190 nan 0.000 0.446 11 K N 0.306 120.657 120.400 -0.081 0.000 2.044 11 K HA -0.229 4.090 4.320 -0.002 0.000 0.210 11 K C 2.294 178.915 176.600 0.036 0.000 1.049 11 K CA 1.789 58.064 56.287 -0.021 0.000 0.927 11 K CB -0.573 31.910 32.500 -0.029 0.000 0.713 11 K HN 0.488 nan 8.250 nan 0.000 0.443 12 A N 1.523 124.356 122.820 0.021 0.000 1.902 12 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 12 A C 2.424 180.043 177.584 0.058 0.000 1.181 12 A CA 1.858 53.915 52.037 0.033 0.000 0.623 12 A CB -0.601 18.411 19.000 0.020 0.000 0.818 12 A HN 0.356 nan 8.150 nan 0.000 0.443 13 A N -1.529 121.336 122.820 0.074 0.000 1.873 13 A HA -0.175 4.144 4.320 -0.002 0.000 0.215 13 A C 2.163 179.834 177.584 0.145 0.000 1.186 13 A CA 1.295 53.399 52.037 0.113 0.000 0.616 13 A CB -0.920 18.164 19.000 0.141 0.000 0.823 13 A HN 0.811 nan 8.150 nan 0.000 0.442 14 W N 0.772 122.061 121.300 -0.018 0.000 2.363 14 W HA -0.131 4.528 4.660 -0.001 0.000 0.296 14 W C 2.151 178.671 176.519 0.002 0.000 1.212 14 W CA 1.350 58.693 57.345 -0.004 0.000 1.260 14 W CB -0.414 29.016 29.460 -0.050 0.000 1.131 14 W HN 0.421 nan 8.180 nan 0.000 0.530 15 G N 1.212 110.092 108.800 0.133 0.000 2.553 15 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.218 15 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.218 15 G C 1.558 176.445 174.900 -0.021 0.000 1.195 15 G CA 1.161 46.290 45.100 0.047 0.000 0.779 15 G HN 0.074 nan 8.290 nan 0.000 0.577 16 K N 0.247 120.642 120.400 -0.008 0.000 2.280 16 K HA 0.026 4.345 4.320 -0.002 0.000 0.202 16 K C 2.572 179.142 176.600 -0.051 0.000 1.047 16 K CA 0.490 56.770 56.287 -0.011 0.000 0.942 16 K CB -0.452 32.064 32.500 0.026 0.000 0.739 16 K HN 0.320 nan 8.250 nan 0.000 0.457 17 V N 0.544 120.364 119.914 -0.156 0.000 2.358 17 V HA -0.172 3.947 4.120 -0.002 0.000 0.246 17 V C 1.881 177.785 176.094 -0.316 0.000 1.047 17 V CA 1.687 63.817 62.300 -0.284 0.000 1.035 17 V CB -1.084 30.311 31.823 -0.713 0.000 0.658 17 V HN 0.579 nan 8.190 nan 0.000 0.452 18 G N 0.446 109.068 108.800 -0.297 0.000 2.685 18 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.329 18 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.329 18 G C 1.181 175.923 174.900 -0.263 0.000 1.271 18 G CA 0.986 45.957 45.100 -0.215 0.000 1.003 18 G HN 1.136 nan 8.290 nan 0.000 0.549 19 A N -1.382 121.270 122.820 -0.281 0.000 2.168 19 A HA 0.192 4.511 4.320 -0.002 0.000 0.215 19 A C 1.720 179.042 177.584 -0.436 0.000 1.152 19 A CA 1.835 53.675 52.037 -0.329 0.000 0.716 19 A CB -0.345 18.445 19.000 -0.350 0.000 0.794 19 A HN 0.685 nan 8.150 nan 0.000 0.465 20 H N -0.800 118.017 119.070 -0.421 0.000 2.526 20 H HA 0.355 4.909 4.556 -0.002 0.000 0.274 20 H C 2.100 176.862 175.328 -0.945 0.000 0.999 20 H CA 0.445 56.098 56.048 -0.658 0.000 1.157 20 H CB -0.083 29.210 29.762 -0.782 0.000 1.407 20 H HN 0.538 nan 8.280 nan 0.000 0.568 21 A N 0.659 123.151 122.820 -0.547 0.000 1.883 21 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 21 A C 2.758 180.234 177.584 -0.180 0.000 1.186 21 A CA 1.683 53.467 52.037 -0.422 0.000 0.624 21 A CB -1.080 17.778 19.000 -0.237 0.000 0.822 21 A HN 0.453 nan 8.150 nan 0.000 0.444 22 G N 0.419 109.148 108.800 -0.119 0.000 2.446 22 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.217 22 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.217 22 G C 1.473 176.355 174.900 -0.029 0.000 1.168 22 G CA 1.346 46.423 45.100 -0.038 0.000 0.771 22 G HN 0.837 nan 8.290 nan 0.000 0.551 23 E N -0.697 119.457 120.200 -0.076 0.000 2.077 23 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 23 E C 2.152 178.805 176.600 0.088 0.000 0.989 23 E CA 1.054 57.449 56.400 -0.008 0.000 0.800 23 E CB -0.561 29.135 29.700 -0.006 0.000 0.746 23 E HN 0.432 nan 8.360 nan 0.000 0.452 24 Y N 1.476 121.686 120.300 -0.150 0.000 2.224 24 Y HA -0.006 4.543 4.550 -0.002 0.000 0.289 24 Y C 2.773 178.628 175.900 -0.075 0.000 1.146 24 Y CA 0.986 58.970 58.100 -0.193 0.000 1.182 24 Y CB -1.263 37.045 38.460 -0.254 0.000 0.983 24 Y HN 0.253 nan 8.280 nan 0.000 0.524 25 G N -0.583 108.305 108.800 0.146 0.000 2.408 25 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.217 25 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.217 25 G C 1.964 176.902 174.900 0.064 0.000 1.150 25 G CA 1.040 46.207 45.100 0.112 0.000 0.776 25 G HN 0.453 nan 8.290 nan 0.000 0.542 26 A N 0.810 123.669 122.820 0.064 0.000 1.877 26 A HA -0.039 4.280 4.320 -0.002 0.000 0.216 26 A C 2.146 179.759 177.584 0.049 0.000 1.186 26 A CA 2.012 54.085 52.037 0.060 0.000 0.620 26 A CB -0.491 18.543 19.000 0.057 0.000 0.822 26 A HN 0.470 nan 8.150 nan 0.000 0.443 27 E N -0.141 120.091 120.200 0.053 0.000 2.110 27 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 27 E C 2.083 178.679 176.600 -0.005 0.000 0.988 27 E CA 0.991 57.414 56.400 0.039 0.000 0.804 27 E CB -0.247 29.479 29.700 0.042 0.000 0.745 27 E HN 0.538 nan 8.360 nan 0.000 0.458 28 A N 1.046 123.856 122.820 -0.016 0.000 1.877 28 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 28 A C 2.192 179.707 177.584 -0.116 0.000 1.186 28 A CA 1.131 53.139 52.037 -0.049 0.000 0.620 28 A CB -0.673 18.320 19.000 -0.013 0.000 0.822 28 A HN 0.308 nan 8.150 nan 0.000 0.443 29 L N -0.802 120.333 121.223 -0.147 0.000 2.042 29 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 29 L C 2.694 179.308 176.870 -0.427 0.000 1.076 29 L CA 1.886 56.497 54.840 -0.381 0.000 0.749 29 L CB -0.480 41.431 42.059 -0.248 0.000 0.893 29 L HN 0.569 nan 8.230 nan 0.000 0.432 30 E N 0.288 120.432 120.200 -0.093 0.000 2.106 30 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 30 E C 2.361 178.961 176.600 0.000 0.000 0.984 30 E CA 0.906 57.338 56.400 0.053 0.000 0.806 30 E CB 0.136 29.911 29.700 0.125 0.000 0.750 30 E HN 0.390 nan 8.360 nan 0.000 0.458 31 R N 0.051 120.523 120.500 -0.048 0.000 2.081 31 R HA -0.140 4.199 4.340 -0.002 0.000 0.235 31 R C 2.524 178.793 176.300 -0.053 0.000 1.131 31 R CA 1.729 57.796 56.100 -0.054 0.000 0.960 31 R CB -0.317 29.943 30.300 -0.065 0.000 0.856 31 R HN 0.313 nan 8.270 nan 0.000 0.436 32 M N 0.016 119.560 119.600 -0.093 0.000 2.077 32 M HA -0.156 4.323 4.480 -0.002 0.000 0.261 32 M C 1.435 177.768 176.300 0.055 0.000 1.070 32 M CA 1.765 57.063 55.300 -0.004 0.000 1.125 32 M CB -0.046 32.452 32.600 -0.169 0.000 1.339 32 M HN 0.002 nan 8.290 nan 0.000 0.409 33 F N 0.800 120.783 119.950 0.056 0.000 2.161 33 F HA -0.188 4.338 4.527 -0.002 0.000 0.300 33 F C 2.152 177.962 175.800 0.017 0.000 1.089 33 F CA 1.255 59.277 58.000 0.036 0.000 1.282 33 F CB -1.134 37.860 39.000 -0.010 0.000 1.010 33 F HN 0.179 nan 8.300 nan 0.000 0.485 34 L N -1.410 119.909 121.223 0.159 0.000 2.095 34 L HA -0.129 4.210 4.340 -0.002 0.000 0.204 34 L C 2.328 179.162 176.870 -0.060 0.000 1.080 34 L CA 1.165 56.032 54.840 0.045 0.000 0.759 34 L CB -0.640 41.421 42.059 0.002 0.000 0.914 34 L HN 0.011 nan 8.230 nan 0.000 0.439 35 S N -0.813 114.779 115.700 -0.181 0.000 2.446 35 S HA 0.058 4.527 4.470 -0.002 0.000 0.225 35 S C 0.198 174.382 174.600 -0.695 0.000 1.016 35 S CA 0.636 58.529 58.200 -0.513 0.000 0.943 35 S CB 0.082 62.790 63.200 -0.820 0.000 0.786 35 S HN 0.176 nan 8.310 nan 0.000 0.508 36 F N 0.699 120.702 119.950 0.088 0.000 2.660 36 F HA 0.400 4.926 4.527 -0.001 0.000 0.352 36 F C -2.378 173.500 175.800 0.130 0.000 1.257 36 F CA -2.471 55.586 58.000 0.095 0.000 1.200 36 F CB 1.045 40.098 39.000 0.089 0.000 1.473 36 F HN -0.093 nan 8.300 nan 0.000 0.561 37 P HA -0.174 nan 4.420 nan 0.000 0.220 37 P C 1.766 179.185 177.300 0.199 0.000 1.144 37 P CA 1.664 64.876 63.100 0.187 0.000 0.800 37 P CB -0.158 31.606 31.700 0.108 0.000 0.772 38 T N -3.810 110.867 114.554 0.205 0.000 2.977 38 T HA -0.144 4.205 4.350 -0.002 0.000 0.271 38 T C 1.583 176.429 174.700 0.244 0.000 1.105 38 T CA 1.793 63.998 62.100 0.176 0.000 1.116 38 T CB -1.718 67.242 68.868 0.153 0.000 0.878 38 T HN 0.249 nan 8.240 nan 0.000 0.509 39 T N -0.083 114.674 114.554 0.338 0.000 3.035 39 T HA 0.089 4.438 4.350 -0.002 0.000 0.268 39 T C 1.720 176.771 174.700 0.585 0.000 1.109 39 T CA 0.400 62.783 62.100 0.471 0.000 1.119 39 T CB -0.378 68.749 68.868 0.431 0.000 0.900 39 T HN 0.455 nan 8.240 nan 0.000 0.503 40 K N 1.460 122.084 120.400 0.374 0.000 2.283 40 K HA -0.048 4.271 4.320 -0.002 0.000 0.202 40 K C 2.598 179.286 176.600 0.146 0.000 1.048 40 K CA 1.511 57.894 56.287 0.160 0.000 0.948 40 K CB -0.497 31.985 32.500 -0.029 0.000 0.742 40 K HN 0.664 nan 8.250 nan 0.000 0.458 41 T N -1.563 113.044 114.554 0.088 0.000 2.977 41 T HA -0.165 4.184 4.350 -0.002 0.000 0.271 41 T C 1.510 176.080 174.700 -0.216 0.000 1.105 41 T CA 0.952 62.992 62.100 -0.100 0.000 1.116 41 T CB -0.328 68.409 68.868 -0.217 0.000 0.878 41 T HN 0.199 nan 8.240 nan 0.000 0.509 42 Y N -0.129 120.186 120.300 0.025 0.000 2.523 42 Y HA 0.415 4.964 4.550 -0.002 0.000 0.279 42 Y C 0.520 176.160 175.900 -0.433 0.000 1.139 42 Y CA -0.660 57.312 58.100 -0.212 0.000 1.296 42 Y CB 0.190 38.467 38.460 -0.305 0.000 1.045 42 Y HN 0.243 nan 8.280 nan 0.000 0.538 43 F N 0.452 120.386 119.950 -0.027 0.000 2.679 43 F HA 0.339 4.864 4.527 -0.002 0.000 0.354 43 F C -1.848 173.904 175.800 -0.080 0.000 1.423 43 F CA -2.063 55.810 58.000 -0.212 0.000 1.141 43 F CB 0.625 39.293 39.000 -0.553 0.000 1.168 43 F HN -0.099 nan 8.300 nan 0.000 0.530 44 P HA -0.147 nan 4.420 nan 0.000 0.227 44 P C 1.244 178.673 177.300 0.215 0.000 1.161 44 P CA 1.391 64.574 63.100 0.137 0.000 0.788 44 P CB -0.122 31.617 31.700 0.064 0.000 0.822 45 H N -2.348 116.775 119.070 0.089 0.000 2.543 45 H HA 0.175 4.730 4.556 -0.002 0.000 0.269 45 H C -0.033 175.487 175.328 0.320 0.000 1.005 45 H CA -0.607 55.534 56.048 0.154 0.000 1.146 45 H CB -0.993 28.850 29.762 0.136 0.000 1.353 45 H HN -0.009 nan 8.280 nan 0.000 0.595 46 F N 1.830 121.615 119.950 -0.274 0.000 2.403 46 F HA 0.234 4.760 4.527 -0.002 0.000 0.326 46 F C 0.486 176.206 175.800 -0.133 0.000 1.081 46 F CA -1.747 56.108 58.000 -0.241 0.000 1.041 46 F CB 1.193 40.066 39.000 -0.212 0.000 1.234 46 F HN 0.029 nan 8.300 nan 0.000 0.503 47 D N 2.334 122.741 120.400 0.012 0.000 2.347 47 D HA 0.186 4.825 4.640 -0.002 0.000 0.235 47 D C -0.075 176.220 176.300 -0.008 0.000 1.149 47 D CA 0.053 54.045 54.000 -0.013 0.000 0.850 47 D CB 0.370 41.142 40.800 -0.045 0.000 1.061 47 D HN 0.460 nan 8.370 nan 0.000 0.487 48 L N 3.079 124.283 121.223 -0.032 0.000 2.848 48 L HA 0.123 4.462 4.340 -0.002 0.000 0.240 48 L C 0.936 177.806 176.870 0.000 0.000 1.232 48 L CA -0.363 54.435 54.840 -0.070 0.000 1.031 48 L CB -0.459 41.450 42.059 -0.249 0.000 1.338 48 L HN 0.341 nan 8.230 nan 0.000 0.509 49 S N -2.238 113.476 115.700 0.023 0.000 2.632 49 S HA 0.119 4.587 4.470 -0.002 0.000 0.267 49 S C 0.044 174.708 174.600 0.107 0.000 1.276 49 S CA -0.486 57.750 58.200 0.059 0.000 0.998 49 S CB 0.950 64.174 63.200 0.040 0.000 0.953 49 S HN 0.320 nan 8.310 nan 0.000 0.547 50 H N 0.408 119.490 119.070 0.021 0.000 3.138 50 H HA 0.392 4.947 4.556 -0.002 0.000 0.275 50 H C 1.497 176.837 175.328 0.020 0.000 0.997 50 H CA 1.302 57.365 56.048 0.026 0.000 1.460 50 H CB -0.421 29.352 29.762 0.019 0.000 1.524 50 H HN 1.154 nan 8.280 nan 0.000 0.532 51 G N 2.999 111.637 108.800 -0.269 0.000 2.194 51 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.236 51 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.236 51 G C 0.542 175.385 174.900 -0.095 0.000 0.987 51 G CA 0.299 45.254 45.100 -0.241 0.000 0.635 51 G HN 0.976 nan 8.290 nan 0.000 0.520 52 S N 0.576 116.250 115.700 -0.044 0.000 2.715 52 S HA 0.362 4.831 4.470 -0.002 0.000 0.318 52 S C 1.831 176.406 174.600 -0.041 0.000 1.242 52 S CA 0.890 59.070 58.200 -0.034 0.000 1.044 52 S CB 0.878 64.070 63.200 -0.014 0.000 0.760 52 S HN 1.806 nan 8.310 nan 0.000 0.501 53 A N 4.104 126.890 122.820 -0.057 0.000 2.067 53 A HA 0.006 4.325 4.320 -0.002 0.000 0.217 53 A C 2.147 179.684 177.584 -0.077 0.000 1.156 53 A CA 1.189 53.193 52.037 -0.054 0.000 0.683 53 A CB -0.564 18.405 19.000 -0.051 0.000 0.808 53 A HN 0.956 nan 8.150 nan 0.000 0.455 54 Q N -0.314 119.401 119.800 -0.143 0.000 2.119 54 Q HA -0.110 4.229 4.340 -0.002 0.000 0.201 54 Q C 1.895 177.787 176.000 -0.181 0.000 0.972 54 Q CA 1.695 57.326 55.803 -0.286 0.000 0.847 54 Q CB -0.114 28.314 28.738 -0.518 0.000 0.903 54 Q HN 0.467 nan 8.270 nan 0.000 0.433 55 V N 0.987 120.879 119.914 -0.037 0.000 2.453 55 V HA -0.221 3.898 4.120 -0.002 0.000 0.247 55 V C 2.177 178.350 176.094 0.132 0.000 1.048 55 V CA 1.423 63.807 62.300 0.140 0.000 1.049 55 V CB -0.399 31.517 31.823 0.155 0.000 0.672 55 V HN 0.221 nan 8.190 nan 0.000 0.457 56 K N 0.866 121.301 120.400 0.058 0.000 2.057 56 K HA -0.077 4.242 4.320 -0.002 0.000 0.207 56 K C 2.277 178.912 176.600 0.058 0.000 1.049 56 K CA 1.558 57.873 56.287 0.046 0.000 0.931 56 K CB -1.132 31.375 32.500 0.010 0.000 0.714 56 K HN 0.517 nan 8.250 nan 0.000 0.440 57 G N 0.188 109.018 108.800 0.049 0.000 2.422 57 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.218 57 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.218 57 G C 1.564 176.545 174.900 0.135 0.000 1.146 57 G CA 1.208 46.345 45.100 0.061 0.000 0.769 57 G HN 0.399 nan 8.290 nan 0.000 0.547 58 H N 0.475 119.603 119.070 0.097 0.000 2.403 58 H HA 0.106 4.661 4.556 -0.002 0.000 0.298 58 H C 2.684 178.117 175.328 0.176 0.000 1.059 58 H CA 1.476 57.649 56.048 0.207 0.000 1.363 58 H CB -0.488 29.520 29.762 0.409 0.000 1.410 58 H HN 0.204 nan 8.280 nan 0.000 0.528 59 G N 0.446 109.307 108.800 0.102 0.000 2.442 59 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.219 59 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.219 59 G C 1.754 176.665 174.900 0.019 0.000 1.141 59 G CA 1.162 46.284 45.100 0.035 0.000 0.763 59 G HN 0.436 nan 8.290 nan 0.000 0.554 60 K N 0.854 121.273 120.400 0.033 0.000 2.057 60 K HA -0.019 4.300 4.320 -0.002 0.000 0.207 60 K C 2.368 178.991 176.600 0.038 0.000 1.049 60 K CA 1.481 57.789 56.287 0.036 0.000 0.931 60 K CB -0.239 32.280 32.500 0.033 0.000 0.714 60 K HN 0.273 nan 8.250 nan 0.000 0.440 61 K N -0.028 120.382 120.400 0.017 0.000 2.097 61 K HA -0.074 4.245 4.320 -0.002 0.000 0.206 61 K C 1.974 178.575 176.600 0.001 0.000 1.049 61 K CA 1.379 57.679 56.287 0.021 0.000 0.933 61 K CB -0.109 32.414 32.500 0.039 0.000 0.717 61 K HN -0.027 nan 8.250 nan 0.000 0.442 62 V N 1.384 121.257 119.914 -0.068 0.000 2.427 62 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 62 V C 2.312 178.451 176.094 0.075 0.000 1.051 62 V CA 2.031 64.319 62.300 -0.019 0.000 1.048 62 V CB -0.546 31.244 31.823 -0.055 0.000 0.666 62 V HN 0.356 nan 8.190 nan 0.000 0.456 63 A N -0.444 122.455 122.820 0.131 0.000 1.968 63 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 63 A C 1.961 179.700 177.584 0.258 0.000 1.169 63 A CA 1.671 53.879 52.037 0.285 0.000 0.638 63 A CB -0.475 18.700 19.000 0.291 0.000 0.812 63 A HN 0.512 nan 8.150 nan 0.000 0.446 64 D N 0.267 120.758 120.400 0.152 0.000 2.144 64 D HA -0.033 4.605 4.640 -0.002 0.000 0.200 64 D C 2.223 178.576 176.300 0.088 0.000 0.978 64 D CA 1.441 55.515 54.000 0.125 0.000 0.833 64 D CB -0.371 40.482 40.800 0.090 0.000 0.961 64 D HN 0.402 nan 8.370 nan 0.000 0.470 65 A N 0.506 123.365 122.820 0.065 0.000 1.933 65 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 65 A C 2.356 179.931 177.584 -0.015 0.000 1.175 65 A CA 0.910 52.967 52.037 0.033 0.000 0.628 65 A CB -0.704 18.313 19.000 0.029 0.000 0.814 65 A HN 0.214 nan 8.150 nan 0.000 0.444 66 L N -0.995 120.198 121.223 -0.050 0.000 2.109 66 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 66 L C 2.764 179.419 176.870 -0.359 0.000 1.086 66 L CA 1.604 56.311 54.840 -0.221 0.000 0.760 66 L CB -0.825 41.004 42.059 -0.384 0.000 0.910 66 L HN 0.323 nan 8.230 nan 0.000 0.437 67 T N -0.564 113.872 114.554 -0.198 0.000 2.720 67 T HA -0.208 4.141 4.350 -0.002 0.000 0.268 67 T C 1.700 176.368 174.700 -0.053 0.000 1.037 67 T CA 1.857 63.901 62.100 -0.093 0.000 1.144 67 T CB -0.304 68.706 68.868 0.236 0.000 0.864 67 T HN 0.270 nan 8.240 nan 0.000 0.444 68 N N 1.121 119.827 118.700 0.009 0.000 2.188 68 N HA -0.002 4.737 4.740 -0.002 0.000 0.184 68 N C 1.901 177.458 175.510 0.080 0.000 1.018 68 N CA 1.316 54.405 53.050 0.065 0.000 0.858 68 N CB -0.411 38.139 38.487 0.104 0.000 0.989 68 N HN 0.353 nan 8.380 nan 0.000 0.426 69 A N -0.122 122.722 122.820 0.040 0.000 1.902 69 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 69 A C 2.378 180.030 177.584 0.113 0.000 1.181 69 A CA 1.584 53.670 52.037 0.081 0.000 0.623 69 A CB -0.869 18.147 19.000 0.026 0.000 0.818 69 A HN 0.173 nan 8.150 nan 0.000 0.443 70 V N -0.164 119.754 119.914 0.006 0.000 2.307 70 V HA -0.231 3.887 4.120 -0.002 0.000 0.245 70 V C 3.043 179.083 176.094 -0.091 0.000 1.045 70 V CA 1.844 64.080 62.300 -0.106 0.000 1.024 70 V CB -1.236 30.396 31.823 -0.317 0.000 0.651 70 V HN 0.608 nan 8.190 nan 0.000 0.449 71 A N -1.280 121.469 122.820 -0.119 0.000 2.024 71 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 71 A C 1.577 178.928 177.584 -0.388 0.000 1.164 71 A CA 1.548 53.439 52.037 -0.244 0.000 0.643 71 A CB -0.501 18.316 19.000 -0.305 0.000 0.806 71 A HN 0.706 nan 8.150 nan 0.000 0.451 72 H N -1.298 117.777 119.070 0.008 0.000 2.534 72 H HA 0.241 4.795 4.556 -0.002 0.000 0.250 72 H C 1.127 176.467 175.328 0.021 0.000 1.256 72 H CA -0.056 55.999 56.048 0.011 0.000 1.000 72 H CB 0.324 30.090 29.762 0.008 0.000 1.801 72 H HN 0.193 nan 8.280 nan 0.000 0.569 73 V N 0.540 120.501 119.914 0.079 0.000 2.688 73 V HA -0.180 3.939 4.120 -0.002 0.000 0.256 73 V C 1.177 177.316 176.094 0.076 0.000 1.084 73 V CA 1.906 64.259 62.300 0.088 0.000 1.103 73 V CB 0.101 31.948 31.823 0.041 0.000 0.688 73 V HN 0.464 nan 8.190 nan 0.000 0.480 74 D N -0.647 119.794 120.400 0.069 0.000 2.339 74 D HA 0.039 4.678 4.640 -0.002 0.000 0.217 74 D C 0.450 176.780 176.300 0.050 0.000 1.050 74 D CA 0.559 54.590 54.000 0.053 0.000 0.856 74 D CB 0.464 41.290 40.800 0.043 0.000 0.922 74 D HN 0.521 nan 8.370 nan 0.000 0.518 75 D N -0.198 120.241 120.400 0.064 0.000 3.007 75 D HA 0.131 4.770 4.640 -0.002 0.000 0.363 75 D C 1.449 177.761 176.300 0.019 0.000 1.474 75 D CA -0.094 53.925 54.000 0.031 0.000 0.767 75 D CB 0.101 40.915 40.800 0.024 0.000 1.227 75 D HN -0.190 nan 8.370 nan 0.000 0.471 76 M N 0.120 119.736 119.600 0.027 0.000 2.108 76 M HA -0.045 4.434 4.480 -0.002 0.000 0.261 76 M C -0.792 175.490 176.300 -0.029 0.000 1.066 76 M CA 1.704 57.008 55.300 0.007 0.000 1.107 76 M CB -1.144 31.452 32.600 -0.007 0.000 1.356 76 M HN 0.096 nan 8.290 nan 0.000 0.406 77 P HA -0.127 nan 4.420 nan 0.000 0.217 77 P C 0.730 178.007 177.300 -0.039 0.000 1.148 77 P CA 1.304 64.379 63.100 -0.043 0.000 0.828 77 P CB -0.208 31.471 31.700 -0.035 0.000 0.783 78 N N -1.205 117.471 118.700 -0.040 0.000 2.402 78 N HA 0.063 4.802 4.740 -0.002 0.000 0.174 78 N C 1.644 177.112 175.510 -0.070 0.000 1.027 78 N CA 0.859 53.879 53.050 -0.049 0.000 0.891 78 N CB -0.368 38.087 38.487 -0.053 0.000 1.016 78 N HN 0.027 nan 8.380 nan 0.000 0.439 79 A N 0.944 123.712 122.820 -0.086 0.000 2.015 79 A HA 0.053 4.372 4.320 -0.002 0.000 0.219 79 A C 1.840 179.394 177.584 -0.049 0.000 1.163 79 A CA 0.783 52.751 52.037 -0.114 0.000 0.646 79 A CB -0.312 18.622 19.000 -0.110 0.000 0.806 79 A HN 0.179 nan 8.150 nan 0.000 0.448 80 L N -0.791 120.410 121.223 -0.036 0.000 2.700 80 L HA 0.121 4.460 4.340 -0.002 0.000 0.234 80 L C 2.080 178.941 176.870 -0.015 0.000 1.156 80 L CA -0.016 54.807 54.840 -0.027 0.000 0.946 80 L CB 0.026 42.052 42.059 -0.055 0.000 1.216 80 L HN 0.305 nan 8.230 nan 0.000 0.493 81 S N 0.980 116.672 115.700 -0.014 0.000 2.359 81 S HA -0.261 4.207 4.470 -0.002 0.000 0.223 81 S C 2.218 176.834 174.600 0.027 0.000 1.039 81 S CA 1.905 60.105 58.200 0.000 0.000 1.042 81 S CB 0.052 63.248 63.200 -0.007 0.000 0.915 81 S HN 0.581 nan 8.310 nan 0.000 0.439 82 A N 0.622 123.460 122.820 0.031 0.000 1.933 82 A HA -0.001 4.318 4.320 -0.002 0.000 0.218 82 A C 2.083 179.719 177.584 0.087 0.000 1.175 82 A CA 1.220 53.289 52.037 0.053 0.000 0.628 82 A CB -0.566 18.462 19.000 0.047 0.000 0.814 82 A HN 0.536 nan 8.150 nan 0.000 0.444 83 L N -1.019 120.257 121.223 0.090 0.000 2.313 83 L HA -0.054 4.285 4.340 -0.002 0.000 0.214 83 L C 2.808 179.789 176.870 0.185 0.000 1.119 83 L CA 1.064 56.000 54.840 0.161 0.000 0.809 83 L CB -0.175 41.949 42.059 0.107 0.000 0.933 83 L HN 0.509 nan 8.230 nan 0.000 0.449 84 S N -0.191 115.557 115.700 0.079 0.000 2.371 84 S HA -0.173 4.296 4.470 -0.002 0.000 0.224 84 S C 1.588 176.253 174.600 0.109 0.000 1.029 84 S CA 1.285 59.514 58.200 0.048 0.000 0.978 84 S CB -0.087 63.110 63.200 -0.005 0.000 0.833 84 S HN 0.379 nan 8.310 nan 0.000 0.466 85 D N 1.610 122.093 120.400 0.137 0.000 2.104 85 D HA -0.094 4.545 4.640 -0.002 0.000 0.194 85 D C 2.018 178.416 176.300 0.165 0.000 0.994 85 D CA 0.867 54.986 54.000 0.198 0.000 0.830 85 D CB -0.635 40.241 40.800 0.127 0.000 0.959 85 D HN 0.335 nan 8.370 nan 0.000 0.452 86 L N 0.197 121.500 121.223 0.133 0.000 1.970 86 L HA -0.265 4.074 4.340 -0.002 0.000 0.212 86 L C 2.400 179.276 176.870 0.010 0.000 1.071 86 L CA 1.776 56.656 54.840 0.067 0.000 0.751 86 L CB -0.254 41.843 42.059 0.063 0.000 0.889 86 L HN 0.137 nan 8.230 nan 0.000 0.432 87 H N -1.149 117.952 119.070 0.051 0.000 2.363 87 H HA -0.010 4.545 4.556 -0.002 0.000 0.301 87 H C 2.038 177.370 175.328 0.007 0.000 1.074 87 H CA 1.430 57.514 56.048 0.060 0.000 1.354 87 H CB -0.096 29.765 29.762 0.166 0.000 1.397 87 H HN 0.428 nan 8.280 nan 0.000 0.516 88 A N -0.606 122.239 122.820 0.042 0.000 2.021 88 A HA -0.039 4.280 4.320 -0.002 0.000 0.216 88 A C 1.276 178.669 177.584 -0.318 0.000 1.163 88 A CA 1.225 53.151 52.037 -0.186 0.000 0.676 88 A CB -0.138 18.648 19.000 -0.356 0.000 0.818 88 A HN 0.491 nan 8.150 nan 0.000 0.453 89 H N -2.319 116.773 119.070 0.036 0.000 2.927 89 H HA 0.231 4.786 4.556 -0.002 0.000 0.255 89 H C 1.938 177.271 175.328 0.009 0.000 0.974 89 H CA 0.680 56.739 56.048 0.019 0.000 1.199 89 H CB 0.556 30.325 29.762 0.012 0.000 1.447 89 H HN 0.259 nan 8.280 nan 0.000 0.467 90 K N 0.891 121.355 120.400 0.106 0.000 2.121 90 K HA 0.070 4.389 4.320 -0.002 0.000 0.203 90 K C 1.550 178.154 176.600 0.006 0.000 1.041 90 K CA 0.604 56.916 56.287 0.043 0.000 0.969 90 K CB 0.218 32.728 32.500 0.016 0.000 0.799 90 K HN 0.183 nan 8.250 nan 0.000 0.456 91 L N 0.115 121.324 121.223 -0.024 0.000 2.249 91 L HA 0.119 4.458 4.340 -0.002 0.000 0.207 91 L C 0.495 177.393 176.870 0.046 0.000 1.090 91 L CA 0.234 55.054 54.840 -0.033 0.000 0.802 91 L CB -0.035 41.939 42.059 -0.142 0.000 0.947 91 L HN 0.216 nan 8.230 nan 0.000 0.453 92 R N 0.011 120.536 120.500 0.040 0.000 3.261 92 R HA -0.119 4.220 4.340 -0.002 0.000 0.257 92 R C -0.824 175.557 176.300 0.136 0.000 1.014 92 R CA -0.198 55.942 56.100 0.067 0.000 0.681 92 R CB -1.812 28.527 30.300 0.065 0.000 1.155 92 R HN 0.038 nan 8.270 nan 0.000 0.424 93 V N 1.328 121.287 119.914 0.075 0.000 2.427 93 V HA 0.022 4.141 4.120 -0.002 0.000 0.268 93 V C 1.090 177.242 176.094 0.096 0.000 1.046 93 V CA -0.220 62.033 62.300 -0.079 0.000 0.970 93 V CB 1.238 32.889 31.823 -0.286 0.000 1.001 93 V HN 0.235 nan 8.190 nan 0.000 0.476 94 D N 7.298 127.781 120.400 0.138 0.000 2.493 94 D HA 0.020 4.659 4.640 -0.002 0.000 0.240 94 D C -1.450 174.953 176.300 0.171 0.000 1.142 94 D CA -1.111 52.978 54.000 0.148 0.000 0.872 94 D CB 1.861 42.760 40.800 0.164 0.000 1.173 94 D HN 0.260 nan 8.370 nan 0.000 0.467 95 P HA -0.197 nan 4.420 nan 0.000 0.217 95 P C 1.552 178.968 177.300 0.194 0.000 1.148 95 P CA 1.045 64.265 63.100 0.200 0.000 0.834 95 P CB -0.014 31.712 31.700 0.043 0.000 0.783 96 V N -2.707 117.266 119.914 0.099 0.000 2.594 96 V HA -0.251 3.868 4.120 -0.002 0.000 0.253 96 V C 1.608 177.710 176.094 0.013 0.000 1.069 96 V CA 2.129 64.454 62.300 0.042 0.000 1.082 96 V CB -1.926 29.903 31.823 0.010 0.000 0.680 96 V HN 0.045 nan 8.190 nan 0.000 0.469 97 N N 0.343 119.047 118.700 0.006 0.000 2.331 97 N HA 0.044 4.783 4.740 -0.002 0.000 0.180 97 N C 1.418 176.790 175.510 -0.230 0.000 1.019 97 N CA 1.496 54.465 53.050 -0.134 0.000 0.881 97 N CB -0.409 37.939 38.487 -0.230 0.000 0.972 97 N HN 0.555 nan 8.380 nan 0.000 0.435 98 F N 1.448 121.352 119.950 -0.076 0.000 2.186 98 F HA -0.035 4.492 4.527 -0.001 0.000 0.299 98 F C 2.052 177.814 175.800 -0.064 0.000 1.090 98 F CA 0.957 58.912 58.000 -0.075 0.000 1.307 98 F CB -0.121 38.823 39.000 -0.093 0.000 1.019 98 F HN -0.052 nan 8.300 nan 0.000 0.489 99 K N 0.296 120.747 120.400 0.085 0.000 2.097 99 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 99 K C 2.004 178.584 176.600 -0.032 0.000 1.049 99 K CA 1.262 57.561 56.287 0.021 0.000 0.933 99 K CB -0.478 32.010 32.500 -0.021 0.000 0.717 99 K HN 0.329 nan 8.250 nan 0.000 0.442 100 L N 0.503 121.642 121.223 -0.140 0.000 2.072 100 L HA -0.153 4.186 4.340 -0.002 0.000 0.205 100 L C 2.434 179.286 176.870 -0.030 0.000 1.079 100 L CA 0.442 55.129 54.840 -0.255 0.000 0.752 100 L CB -0.465 41.287 42.059 -0.511 0.000 0.906 100 L HN 0.119 nan 8.230 nan 0.000 0.436 101 L N -0.474 120.720 121.223 -0.048 0.000 2.093 101 L HA -0.107 4.231 4.340 -0.002 0.000 0.208 101 L C 2.554 179.445 176.870 0.034 0.000 1.085 101 L CA 1.637 56.461 54.840 -0.025 0.000 0.755 101 L CB -0.492 41.513 42.059 -0.090 0.000 0.904 101 L HN 0.067 nan 8.230 nan 0.000 0.435 102 S N -1.233 114.506 115.700 0.065 0.000 2.368 102 S HA -0.260 4.209 4.470 -0.002 0.000 0.225 102 S C 1.941 176.626 174.600 0.141 0.000 1.030 102 S CA 1.413 59.674 58.200 0.102 0.000 0.999 102 S CB -0.627 62.636 63.200 0.105 0.000 0.844 102 S HN 0.766 nan 8.310 nan 0.000 0.459 103 H N 0.760 119.869 119.070 0.065 0.000 2.353 103 H HA -0.059 4.496 4.556 -0.002 0.000 0.300 103 H C 2.058 177.447 175.328 0.101 0.000 1.090 103 H CA 1.707 57.813 56.048 0.097 0.000 1.327 103 H CB -0.838 28.979 29.762 0.091 0.000 1.383 103 H HN 0.359 nan 8.280 nan 0.000 0.508 104 C N 0.014 119.278 119.300 -0.060 0.000 2.422 104 C HA -0.027 4.432 4.460 -0.002 0.000 0.279 104 C C 2.944 177.872 174.990 -0.103 0.000 1.305 104 C CA 0.777 59.719 59.018 -0.127 0.000 1.757 104 C CB -1.143 26.596 27.740 -0.001 0.000 1.962 104 C HN 0.554 nan 8.230 nan 0.000 0.499 105 L N -0.019 121.193 121.223 -0.019 0.000 2.109 105 L HA -0.106 4.233 4.340 -0.002 0.000 0.207 105 L C 2.485 179.356 176.870 0.002 0.000 1.086 105 L CA 1.240 56.097 54.840 0.028 0.000 0.760 105 L CB -0.439 41.697 42.059 0.127 0.000 0.910 105 L HN 0.348 nan 8.230 nan 0.000 0.437 106 L N -1.240 119.993 121.223 0.017 0.000 2.083 106 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 106 L C 2.462 179.195 176.870 -0.228 0.000 1.083 106 L CA 0.784 55.637 54.840 0.022 0.000 0.752 106 L CB -0.483 41.674 42.059 0.163 0.000 0.899 106 L HN 0.068 nan 8.230 nan 0.000 0.433 107 V N -0.709 119.045 119.914 -0.266 0.000 2.358 107 V HA -0.258 3.860 4.120 -0.002 0.000 0.246 107 V C 2.535 178.453 176.094 -0.293 0.000 1.047 107 V CA 2.242 64.355 62.300 -0.313 0.000 1.035 107 V CB -0.614 31.019 31.823 -0.316 0.000 0.658 107 V HN 0.469 nan 8.190 nan 0.000 0.452 108 T N 0.796 115.210 114.554 -0.233 0.000 2.674 108 T HA -0.133 4.215 4.350 -0.002 0.000 0.265 108 T C 1.884 176.381 174.700 -0.339 0.000 1.039 108 T CA 1.645 63.606 62.100 -0.232 0.000 1.150 108 T CB -0.304 68.437 68.868 -0.212 0.000 0.864 108 T HN 0.289 nan 8.240 nan 0.000 0.427 109 L N 0.946 121.965 121.223 -0.339 0.000 2.012 109 L HA -0.118 4.221 4.340 -0.002 0.000 0.210 109 L C 3.145 179.732 176.870 -0.471 0.000 1.073 109 L CA 1.564 56.201 54.840 -0.338 0.000 0.748 109 L CB -1.094 40.927 42.059 -0.064 0.000 0.891 109 L HN 0.257 nan 8.230 nan 0.000 0.431 110 A N 0.383 122.684 122.820 -0.864 0.000 1.940 110 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 110 A C 2.515 179.807 177.584 -0.488 0.000 1.176 110 A CA 1.833 53.229 52.037 -1.068 0.000 0.631 110 A CB -0.615 17.651 19.000 -1.223 0.000 0.814 110 A HN 0.430 nan 8.150 nan 0.000 0.446 111 A N -2.119 120.478 122.820 -0.373 0.000 2.067 111 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 111 A C 1.901 179.272 177.584 -0.356 0.000 1.158 111 A CA 1.392 53.248 52.037 -0.302 0.000 0.661 111 A CB -0.584 18.262 19.000 -0.257 0.000 0.801 111 A HN 0.715 nan 8.150 nan 0.000 0.452 112 H N -2.678 116.189 119.070 -0.339 0.000 2.885 112 H HA 0.248 4.803 4.556 -0.002 0.000 0.260 112 H C -0.559 174.667 175.328 -0.171 0.000 0.985 112 H CA 0.087 55.964 56.048 -0.284 0.000 1.210 112 H CB 0.796 30.252 29.762 -0.509 0.000 1.466 112 H HN 0.242 nan 8.280 nan 0.000 0.493 113 L N 2.450 123.638 121.223 -0.059 0.000 2.892 113 L HA 0.254 4.593 4.340 -0.002 0.000 0.251 113 L C -1.726 175.165 176.870 0.034 0.000 1.339 113 L CA -1.959 52.890 54.840 0.015 0.000 0.900 113 L CB 1.090 43.190 42.059 0.068 0.000 1.246 113 L HN -0.075 nan 8.230 nan 0.000 0.524 114 P HA -0.212 nan 4.420 nan 0.000 0.216 114 P C 1.414 178.753 177.300 0.065 0.000 1.157 114 P CA 1.877 64.986 63.100 0.015 0.000 0.880 114 P CB 0.477 32.171 31.700 -0.010 0.000 0.791 115 A N -0.161 122.693 122.820 0.057 0.000 2.081 115 A HA -0.074 4.245 4.320 -0.002 0.000 0.214 115 A C 1.922 179.551 177.584 0.075 0.000 1.158 115 A CA 0.838 52.909 52.037 0.057 0.000 0.724 115 A CB -0.526 18.497 19.000 0.038 0.000 0.826 115 A HN 0.215 nan 8.150 nan 0.000 0.463 116 E N -1.150 119.109 120.200 0.098 0.000 2.400 116 E HA 0.026 4.375 4.350 -0.002 0.000 0.195 116 E C 0.046 176.735 176.600 0.149 0.000 1.012 116 E CA -0.122 56.341 56.400 0.105 0.000 0.875 116 E CB -0.438 29.321 29.700 0.098 0.000 0.859 116 E HN 0.488 nan 8.360 nan 0.000 0.498 117 F N 4.386 124.346 119.950 0.017 0.000 2.640 117 F HA 0.105 4.631 4.527 -0.001 0.000 0.354 117 F C 0.415 176.241 175.800 0.044 0.000 1.213 117 F CA -0.374 57.638 58.000 0.020 0.000 1.314 117 F CB -0.272 38.714 39.000 -0.024 0.000 1.679 117 F HN -0.192 nan 8.300 nan 0.000 0.622 118 T N 0.623 115.158 114.554 -0.031 0.000 2.816 118 T HA 0.299 4.648 4.350 -0.002 0.000 0.282 118 T C -1.542 173.102 174.700 -0.094 0.000 0.993 118 T CA -1.659 60.429 62.100 -0.020 0.000 0.994 118 T CB 1.173 70.037 68.868 -0.006 0.000 1.025 118 T HN 0.062 nan 8.240 nan 0.000 0.529 119 P HA -0.142 nan 4.420 nan 0.000 0.215 119 P C 1.759 179.002 177.300 -0.094 0.000 1.163 119 P CA 1.950 65.024 63.100 -0.044 0.000 0.894 119 P CB -0.466 31.222 31.700 -0.021 0.000 0.791 120 A N -0.893 121.885 122.820 -0.070 0.000 1.908 120 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 120 A C 2.388 179.926 177.584 -0.078 0.000 1.181 120 A CA 2.045 54.042 52.037 -0.066 0.000 0.627 120 A CB -1.683 17.293 19.000 -0.041 0.000 0.818 120 A HN 0.078 nan 8.150 nan 0.000 0.445 121 V N -0.688 119.167 119.914 -0.099 0.000 2.453 121 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 121 V C 2.382 178.386 176.094 -0.150 0.000 1.048 121 V CA 2.022 64.261 62.300 -0.101 0.000 1.049 121 V CB -0.970 30.798 31.823 -0.091 0.000 0.672 121 V HN 0.861 nan 8.190 nan 0.000 0.457 122 H N 0.398 119.178 119.070 -0.482 0.000 2.352 122 H HA -0.183 4.372 4.556 -0.001 0.000 0.299 122 H C 2.227 177.434 175.328 -0.202 0.000 1.097 122 H CA 1.417 57.108 56.048 -0.594 0.000 1.311 122 H CB 0.161 29.438 29.762 -0.807 0.000 1.377 122 H HN 0.421 nan 8.280 nan 0.000 0.504 123 A N 0.053 122.788 122.820 -0.142 0.000 1.930 123 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 123 A C 2.589 180.163 177.584 -0.017 0.000 1.175 123 A CA 1.584 53.549 52.037 -0.120 0.000 0.627 123 A CB -0.603 18.323 19.000 -0.122 0.000 0.815 123 A HN 0.467 nan 8.150 nan 0.000 0.443 124 S N -0.237 115.459 115.700 -0.006 0.000 2.355 124 S HA -0.042 4.427 4.470 -0.002 0.000 0.222 124 S C 1.816 176.473 174.600 0.096 0.000 1.031 124 S CA 1.295 59.512 58.200 0.030 0.000 0.993 124 S CB -0.412 62.789 63.200 0.002 0.000 0.859 124 S HN 0.512 nan 8.310 nan 0.000 0.453 125 L N 1.128 122.421 121.223 0.116 0.000 2.083 125 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 125 L C 2.296 179.326 176.870 0.267 0.000 1.083 125 L CA 1.510 56.485 54.840 0.225 0.000 0.752 125 L CB -0.525 41.685 42.059 0.252 0.000 0.899 125 L HN 0.324 nan 8.230 nan 0.000 0.433 126 D N -0.058 120.466 120.400 0.208 0.000 2.117 126 D HA -0.187 4.451 4.640 -0.002 0.000 0.198 126 D C 2.192 178.568 176.300 0.127 0.000 0.982 126 D CA 1.209 55.319 54.000 0.182 0.000 0.828 126 D CB 0.204 41.097 40.800 0.155 0.000 0.967 126 D HN 0.110 nan 8.370 nan 0.000 0.464 127 K N -0.748 119.718 120.400 0.110 0.000 2.057 127 K HA -0.103 4.216 4.320 -0.002 0.000 0.206 127 K C 1.993 178.661 176.600 0.113 0.000 1.050 127 K CA 0.958 57.294 56.287 0.082 0.000 0.935 127 K CB -0.327 32.212 32.500 0.065 0.000 0.715 127 K HN 0.211 nan 8.250 nan 0.000 0.439 128 F N 1.858 121.812 119.950 0.006 0.000 2.095 128 F HA -0.180 4.345 4.527 -0.003 0.000 0.298 128 F C 1.662 177.453 175.800 -0.015 0.000 1.104 128 F CA 1.361 59.354 58.000 -0.011 0.000 1.232 128 F CB -0.200 38.791 39.000 -0.014 0.000 0.987 128 F HN -0.105 nan 8.300 nan 0.000 0.475 129 L N -0.028 121.170 121.223 -0.042 0.000 2.191 129 L HA -0.156 4.183 4.340 -0.002 0.000 0.212 129 L C 2.749 179.537 176.870 -0.137 0.000 1.103 129 L CA 0.927 55.673 54.840 -0.157 0.000 0.769 129 L CB -1.081 41.001 42.059 0.038 0.000 0.908 129 L HN 0.308 nan 8.230 nan 0.000 0.438 130 A N -0.703 122.074 122.820 -0.071 0.000 1.897 130 A HA -0.143 4.176 4.320 -0.002 0.000 0.215 130 A C 2.506 180.015 177.584 -0.125 0.000 1.181 130 A CA 1.789 53.785 52.037 -0.068 0.000 0.620 130 A CB -0.463 18.521 19.000 -0.027 0.000 0.821 130 A HN 0.340 nan 8.150 nan 0.000 0.443 131 S N -0.272 115.344 115.700 -0.140 0.000 2.368 131 S HA -0.119 4.350 4.470 -0.002 0.000 0.225 131 S C 1.862 176.319 174.600 -0.238 0.000 1.030 131 S CA 1.402 59.509 58.200 -0.155 0.000 0.999 131 S CB -0.422 62.714 63.200 -0.107 0.000 0.844 131 S HN 0.324 nan 8.310 nan 0.000 0.459 132 V N 1.673 121.367 119.914 -0.367 0.000 2.407 132 V HA -0.138 3.981 4.120 -0.002 0.000 0.248 132 V C 2.382 178.296 176.094 -0.300 0.000 1.055 132 V CA 1.771 63.845 62.300 -0.375 0.000 1.049 132 V CB -0.809 30.708 31.823 -0.509 0.000 0.662 132 V HN 0.424 nan 8.190 nan 0.000 0.455 133 S N -0.517 115.023 115.700 -0.267 0.000 2.383 133 S HA -0.178 4.291 4.470 -0.002 0.000 0.227 133 S C 2.089 176.422 174.600 -0.445 0.000 1.026 133 S CA 1.802 59.789 58.200 -0.354 0.000 0.981 133 S CB -0.330 62.776 63.200 -0.158 0.000 0.818 133 S HN 0.665 nan 8.310 nan 0.000 0.472 134 T N 2.023 116.407 114.554 -0.283 0.000 2.746 134 T HA -0.041 4.308 4.350 -0.002 0.000 0.267 134 T C 1.932 176.493 174.700 -0.233 0.000 1.039 134 T CA 1.090 63.052 62.100 -0.230 0.000 1.142 134 T CB -0.347 68.430 68.868 -0.152 0.000 0.866 134 T HN 0.172 nan 8.240 nan 0.000 0.444 135 V N 1.489 121.269 119.914 -0.223 0.000 2.343 135 V HA -0.071 4.048 4.120 -0.002 0.000 0.247 135 V C 2.384 178.344 176.094 -0.223 0.000 1.051 135 V CA 1.394 63.582 62.300 -0.187 0.000 1.036 135 V CB -0.544 31.183 31.823 -0.160 0.000 0.654 135 V HN 0.457 nan 8.190 nan 0.000 0.451 136 L N -0.680 120.344 121.223 -0.332 0.000 2.465 136 L HA -0.072 4.267 4.340 -0.002 0.000 0.224 136 L C 2.136 178.762 176.870 -0.408 0.000 1.145 136 L CA 1.232 55.852 54.840 -0.368 0.000 0.834 136 L CB -0.351 41.397 42.059 -0.519 0.000 0.944 136 L HN 0.326 nan 8.230 nan 0.000 0.451 137 T N -1.467 112.810 114.554 -0.460 0.000 3.054 137 T HA 0.072 4.421 4.350 -0.002 0.000 0.255 137 T C 1.021 175.580 174.700 -0.234 0.000 1.035 137 T CA 0.116 61.978 62.100 -0.396 0.000 0.941 137 T CB 0.200 68.756 68.868 -0.520 0.000 1.026 137 T HN 0.388 nan 8.240 nan 0.000 0.533 138 S N 0.000 115.587 115.700 -0.189 0.000 2.498 138 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 138 S CA 0.000 58.128 58.200 -0.119 0.000 1.107 138 S CB 0.000 63.143 63.200 -0.094 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517