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 1j41_1_G 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 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 3.980 125.216 121.223 0.023 0.000 2.361 2 L HA 0.462 4.802 4.340 0.000 0.000 0.278 2 L C 0.985 177.869 176.870 0.022 0.000 1.113 2 L CA 0.164 55.026 54.840 0.037 0.000 0.849 2 L CB 1.336 43.437 42.059 0.070 0.000 1.155 2 L HN 0.888 nan 8.230 nan 0.000 0.452 3 S N 3.156 118.865 115.700 0.015 0.000 2.624 3 S HA 0.311 4.781 4.470 0.000 0.000 0.263 3 S C -1.824 172.779 174.600 0.005 0.000 1.287 3 S CA -1.144 57.060 58.200 0.007 0.000 0.990 3 S CB 1.033 64.234 63.200 0.002 0.000 0.950 3 S HN 0.387 nan 8.310 nan 0.000 0.561 4 P HA -0.044 nan 4.420 nan 0.000 0.215 4 P C 1.576 178.873 177.300 -0.006 0.000 1.153 4 P CA 1.928 65.027 63.100 -0.002 0.000 0.853 4 P CB -0.280 31.418 31.700 -0.003 0.000 0.788 5 A N -0.184 122.632 122.820 -0.006 0.000 1.933 5 A HA -0.221 4.099 4.320 0.000 0.000 0.218 5 A C 2.021 179.598 177.584 -0.010 0.000 1.175 5 A CA 1.967 53.999 52.037 -0.009 0.000 0.628 5 A CB -1.396 17.599 19.000 -0.009 0.000 0.814 5 A HN 0.093 nan 8.150 nan 0.000 0.444 6 D N -0.087 120.310 120.400 -0.005 0.000 2.104 6 D HA -0.143 4.497 4.640 0.000 0.000 0.194 6 D C 1.932 178.219 176.300 -0.021 0.000 0.994 6 D CA 1.532 55.532 54.000 -0.000 0.000 0.830 6 D CB -0.237 40.577 40.800 0.022 0.000 0.959 6 D HN 0.512 nan 8.370 nan 0.000 0.452 7 K N -0.041 120.346 120.400 -0.021 0.000 2.057 7 K HA -0.043 4.277 4.320 0.000 0.000 0.206 7 K C 2.228 178.794 176.600 -0.058 0.000 1.050 7 K CA 1.090 57.349 56.287 -0.047 0.000 0.935 7 K CB -0.131 32.355 32.500 -0.023 0.000 0.715 7 K HN 0.013 nan 8.250 nan 0.000 0.439 8 T N 1.509 116.044 114.554 -0.033 0.000 2.708 8 T HA -0.108 4.242 4.350 0.000 0.000 0.266 8 T C 1.557 176.242 174.700 -0.025 0.000 1.037 8 T CA 1.374 63.458 62.100 -0.025 0.000 1.146 8 T CB -0.266 68.594 68.868 -0.015 0.000 0.865 8 T HN 0.190 nan 8.240 nan 0.000 0.435 9 N N 0.873 119.558 118.700 -0.024 0.000 2.120 9 N HA -0.066 4.674 4.740 0.000 0.000 0.188 9 N C 1.971 177.469 175.510 -0.020 0.000 1.024 9 N CA 0.776 53.817 53.050 -0.016 0.000 0.852 9 N CB -0.805 37.673 38.487 -0.015 0.000 1.003 9 N HN 0.202 nan 8.380 nan 0.000 0.424 10 V N 1.496 121.364 119.914 -0.077 0.000 2.307 10 V HA -0.195 3.925 4.120 0.000 0.000 0.245 10 V C 2.190 178.227 176.094 -0.096 0.000 1.045 10 V CA 1.509 63.710 62.300 -0.165 0.000 1.024 10 V CB -0.376 31.170 31.823 -0.461 0.000 0.651 10 V HN 0.287 nan 8.190 nan 0.000 0.449 11 K N 0.097 120.442 120.400 -0.092 0.000 2.063 11 K HA -0.171 4.150 4.320 0.000 0.000 0.208 11 K C 2.271 178.894 176.600 0.038 0.000 1.048 11 K CA 1.549 57.825 56.287 -0.019 0.000 0.928 11 K CB -0.426 32.054 32.500 -0.033 0.000 0.713 11 K HN 0.492 nan 8.250 nan 0.000 0.442 12 A N 1.296 124.131 122.820 0.025 0.000 1.855 12 A HA -0.107 4.213 4.320 0.000 0.000 0.215 12 A C 2.357 179.980 177.584 0.066 0.000 1.191 12 A CA 1.871 53.930 52.037 0.037 0.000 0.613 12 A CB -0.763 18.252 19.000 0.024 0.000 0.829 12 A HN 0.336 nan 8.150 nan 0.000 0.442 13 A N -1.752 121.125 122.820 0.095 0.000 1.873 13 A HA -0.155 4.165 4.320 0.000 0.000 0.215 13 A C 2.165 179.856 177.584 0.179 0.000 1.186 13 A CA 1.265 53.387 52.037 0.141 0.000 0.616 13 A CB -0.902 18.207 19.000 0.181 0.000 0.823 13 A HN 0.813 nan 8.150 nan 0.000 0.442 14 W N 0.771 122.069 121.300 -0.003 0.000 2.402 14 W HA -0.111 4.549 4.660 0.000 0.000 0.286 14 W C 2.068 178.591 176.519 0.006 0.000 1.221 14 W CA 1.265 58.613 57.345 0.005 0.000 1.257 14 W CB -0.245 29.186 29.460 -0.048 0.000 1.120 14 W HN 0.411 nan 8.180 nan 0.000 0.551 15 G N 0.751 109.604 108.800 0.088 0.000 2.422 15 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 15 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 15 G C 1.590 176.457 174.900 -0.055 0.000 1.146 15 G CA 0.668 45.771 45.100 0.004 0.000 0.769 15 G HN 0.038 nan 8.290 nan 0.000 0.547 16 K N 0.345 120.727 120.400 -0.030 0.000 2.155 16 K HA 0.060 4.380 4.320 0.000 0.000 0.203 16 K C 2.605 179.164 176.600 -0.068 0.000 1.052 16 K CA 0.377 56.650 56.287 -0.024 0.000 0.948 16 K CB -0.589 31.922 32.500 0.019 0.000 0.728 16 K HN 0.272 nan 8.250 nan 0.000 0.448 17 V N 0.824 120.636 119.914 -0.170 0.000 2.282 17 V HA -0.251 3.869 4.120 0.000 0.000 0.249 17 V C 1.922 177.798 176.094 -0.363 0.000 1.057 17 V CA 1.928 64.027 62.300 -0.334 0.000 1.032 17 V CB -1.231 30.128 31.823 -0.774 0.000 0.645 17 V HN 0.593 nan 8.190 nan 0.000 0.447 18 G N 0.205 108.804 108.800 -0.336 0.000 2.685 18 G HA2 -0.410 3.550 3.960 0.000 0.000 0.329 18 G HA3 -0.410 3.550 3.960 0.000 0.000 0.329 18 G C 1.202 175.935 174.900 -0.278 0.000 1.271 18 G CA 1.076 46.037 45.100 -0.232 0.000 1.003 18 G HN 1.195 nan 8.290 nan 0.000 0.549 19 A N -1.190 121.468 122.820 -0.271 0.000 2.172 19 A HA 0.124 4.444 4.320 0.000 0.000 0.216 19 A C 1.794 179.080 177.584 -0.496 0.000 1.154 19 A CA 1.925 53.756 52.037 -0.345 0.000 0.701 19 A CB -0.452 18.339 19.000 -0.349 0.000 0.789 19 A HN 0.720 nan 8.150 nan 0.000 0.465 20 H N -0.954 117.805 119.070 -0.518 0.000 2.539 20 H HA 0.254 4.810 4.556 0.000 0.000 0.267 20 H C 2.306 177.095 175.328 -0.897 0.000 0.982 20 H CA 0.586 56.147 56.048 -0.811 0.000 1.146 20 H CB -0.055 28.873 29.762 -1.390 0.000 1.382 20 H HN 0.556 nan 8.280 nan 0.000 0.577 21 A N 1.222 123.715 122.820 -0.544 0.000 1.896 21 A HA -0.224 4.096 4.320 0.000 0.000 0.220 21 A C 2.774 180.260 177.584 -0.164 0.000 1.206 21 A CA 1.995 53.790 52.037 -0.403 0.000 0.647 21 A CB -1.276 17.583 19.000 -0.236 0.000 0.828 21 A HN 0.470 nan 8.150 nan 0.000 0.455 22 G N 0.019 108.745 108.800 -0.124 0.000 2.459 22 G HA2 -0.274 3.687 3.960 0.000 0.000 0.217 22 G HA3 -0.274 3.687 3.960 0.000 0.000 0.217 22 G C 1.375 176.261 174.900 -0.024 0.000 1.183 22 G CA 1.161 46.236 45.100 -0.042 0.000 0.776 22 G HN 0.782 nan 8.290 nan 0.000 0.552 23 E N -0.358 119.801 120.200 -0.067 0.000 2.110 23 E HA -0.174 4.176 4.350 0.000 0.000 0.193 23 E C 2.216 178.907 176.600 0.152 0.000 0.988 23 E CA 1.057 57.471 56.400 0.024 0.000 0.804 23 E CB -0.391 29.328 29.700 0.033 0.000 0.745 23 E HN 0.494 nan 8.360 nan 0.000 0.458 24 Y N 1.422 121.662 120.300 -0.099 0.000 2.293 24 Y HA 0.010 4.560 4.550 0.000 0.000 0.291 24 Y C 2.696 178.586 175.900 -0.017 0.000 1.137 24 Y CA 0.736 58.773 58.100 -0.105 0.000 1.202 24 Y CB -1.232 37.117 38.460 -0.184 0.000 0.990 24 Y HN 0.136 nan 8.280 nan 0.000 0.537 25 G N -0.205 108.695 108.800 0.166 0.000 2.421 25 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 25 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 25 G C 1.986 176.904 174.900 0.030 0.000 1.171 25 G CA 1.275 46.438 45.100 0.105 0.000 0.775 25 G HN 0.440 nan 8.290 nan 0.000 0.543 26 A N 0.665 123.508 122.820 0.039 0.000 1.902 26 A HA -0.043 4.277 4.320 0.000 0.000 0.217 26 A C 2.165 179.763 177.584 0.023 0.000 1.181 26 A CA 2.058 54.111 52.037 0.027 0.000 0.623 26 A CB -0.487 18.534 19.000 0.036 0.000 0.818 26 A HN 0.503 nan 8.150 nan 0.000 0.443 27 E N -0.088 120.146 120.200 0.056 0.000 2.077 27 E HA -0.129 4.221 4.350 0.000 0.000 0.193 27 E C 2.103 178.698 176.600 -0.008 0.000 0.989 27 E CA 1.066 57.498 56.400 0.053 0.000 0.800 27 E CB -0.267 29.488 29.700 0.092 0.000 0.746 27 E HN 0.527 nan 8.360 nan 0.000 0.452 28 A N 0.955 123.766 122.820 -0.015 0.000 1.933 28 A HA -0.135 4.185 4.320 0.000 0.000 0.218 28 A C 2.189 179.678 177.584 -0.157 0.000 1.175 28 A CA 1.069 53.072 52.037 -0.057 0.000 0.628 28 A CB -0.584 18.411 19.000 -0.007 0.000 0.814 28 A HN 0.307 nan 8.150 nan 0.000 0.444 29 L N -0.936 120.152 121.223 -0.226 0.000 2.017 29 L HA -0.203 4.137 4.340 0.000 0.000 0.208 29 L C 2.670 179.101 176.870 -0.732 0.000 1.073 29 L CA 1.878 56.390 54.840 -0.546 0.000 0.745 29 L CB -0.494 41.302 42.059 -0.439 0.000 0.894 29 L HN 0.582 nan 8.230 nan 0.000 0.432 30 E N 0.355 120.408 120.200 -0.245 0.000 2.085 30 E HA -0.255 4.096 4.350 0.000 0.000 0.194 30 E C 2.355 178.930 176.600 -0.043 0.000 0.994 30 E CA 1.218 57.612 56.400 -0.009 0.000 0.801 30 E CB 0.078 29.858 29.700 0.134 0.000 0.743 30 E HN 0.333 nan 8.360 nan 0.000 0.453 31 R N -0.040 120.415 120.500 -0.076 0.000 2.091 31 R HA -0.158 4.182 4.340 0.000 0.000 0.238 31 R C 2.547 178.815 176.300 -0.053 0.000 1.136 31 R CA 1.790 57.853 56.100 -0.061 0.000 0.959 31 R CB -0.351 29.908 30.300 -0.068 0.000 0.856 31 R HN 0.365 nan 8.270 nan 0.000 0.437 32 M N -0.009 119.529 119.600 -0.104 0.000 2.099 32 M HA -0.150 4.330 4.480 0.000 0.000 0.262 32 M C 1.385 177.731 176.300 0.077 0.000 1.067 32 M CA 1.730 57.043 55.300 0.022 0.000 1.124 32 M CB -0.010 32.513 32.600 -0.127 0.000 1.353 32 M HN 0.011 nan 8.290 nan 0.000 0.410 33 F N 0.849 120.847 119.950 0.080 0.000 2.134 33 F HA -0.177 4.350 4.527 0.000 0.000 0.299 33 F C 2.136 177.963 175.800 0.046 0.000 1.097 33 F CA 1.235 59.274 58.000 0.065 0.000 1.264 33 F CB -1.212 37.795 39.000 0.012 0.000 1.001 33 F HN 0.156 nan 8.300 nan 0.000 0.479 34 L N -1.418 119.915 121.223 0.183 0.000 2.072 34 L HA -0.129 4.211 4.340 0.000 0.000 0.205 34 L C 2.356 179.203 176.870 -0.038 0.000 1.079 34 L CA 1.204 56.086 54.840 0.069 0.000 0.752 34 L CB -0.861 41.218 42.059 0.032 0.000 0.906 34 L HN 0.028 nan 8.230 nan 0.000 0.436 35 S N -0.708 114.899 115.700 -0.154 0.000 2.414 35 S HA 0.044 4.514 4.470 0.000 0.000 0.227 35 S C 0.345 174.553 174.600 -0.653 0.000 1.022 35 S CA 0.793 58.700 58.200 -0.488 0.000 0.958 35 S CB 0.038 62.776 63.200 -0.770 0.000 0.797 35 S HN 0.173 nan 8.310 nan 0.000 0.493 36 F N 1.355 121.364 119.950 0.098 0.000 2.550 36 F HA 0.387 4.914 4.527 0.000 0.000 0.348 36 F C -2.115 173.771 175.800 0.142 0.000 1.219 36 F CA -2.584 55.480 58.000 0.106 0.000 1.203 36 F CB 1.176 40.238 39.000 0.103 0.000 1.436 36 F HN -0.046 nan 8.300 nan 0.000 0.541 37 P HA -0.163 nan 4.420 nan 0.000 0.221 37 P C 1.637 179.064 177.300 0.210 0.000 1.145 37 P CA 1.537 64.755 63.100 0.198 0.000 0.795 37 P CB -0.223 31.548 31.700 0.119 0.000 0.775 38 T N -2.632 112.052 114.554 0.215 0.000 2.929 38 T HA -0.156 4.194 4.350 0.000 0.000 0.271 38 T C 1.741 176.589 174.700 0.247 0.000 1.085 38 T CA 2.019 64.228 62.100 0.181 0.000 1.125 38 T CB -1.832 67.133 68.868 0.162 0.000 0.874 38 T HN 0.274 nan 8.240 nan 0.000 0.494 39 T N 0.133 114.905 114.554 0.364 0.000 2.962 39 T HA 0.034 4.384 4.350 0.000 0.000 0.270 39 T C 1.765 176.839 174.700 0.623 0.000 1.088 39 T CA 0.651 63.069 62.100 0.529 0.000 1.127 39 T CB -0.489 68.673 68.868 0.491 0.000 0.883 39 T HN 0.481 nan 8.240 nan 0.000 0.493 40 K N 1.397 122.048 120.400 0.418 0.000 2.360 40 K HA -0.065 4.255 4.320 0.000 0.000 0.201 40 K C 2.583 179.275 176.600 0.153 0.000 1.046 40 K CA 1.541 57.969 56.287 0.235 0.000 0.945 40 K CB -0.517 32.021 32.500 0.065 0.000 0.750 40 K HN 0.693 nan 8.250 nan 0.000 0.464 41 T N -1.603 112.982 114.554 0.051 0.000 2.977 41 T HA -0.171 4.179 4.350 0.000 0.000 0.271 41 T C 1.455 175.968 174.700 -0.312 0.000 1.105 41 T CA 0.939 62.937 62.100 -0.170 0.000 1.116 41 T CB -0.329 68.355 68.868 -0.307 0.000 0.878 41 T HN 0.200 nan 8.240 nan 0.000 0.509 42 Y N 0.016 120.323 120.300 0.012 0.000 2.490 42 Y HA 0.410 4.961 4.550 0.000 0.000 0.281 42 Y C 0.516 176.047 175.900 -0.615 0.000 1.174 42 Y CA -0.801 57.123 58.100 -0.294 0.000 1.295 42 Y CB -0.003 38.219 38.460 -0.396 0.000 1.062 42 Y HN 0.263 nan 8.280 nan 0.000 0.522 43 F N -0.171 119.757 119.950 -0.036 0.000 2.818 43 F HA 0.337 4.864 4.527 0.000 0.000 0.369 43 F C -1.738 173.950 175.800 -0.186 0.000 1.327 43 F CA -2.027 55.798 58.000 -0.292 0.000 1.211 43 F CB 0.451 39.117 39.000 -0.557 0.000 1.036 43 F HN -0.118 nan 8.300 nan 0.000 0.510 44 P HA -0.183 nan 4.420 nan 0.000 0.223 44 P C 1.214 178.606 177.300 0.153 0.000 1.151 44 P CA 1.557 64.713 63.100 0.094 0.000 0.787 44 P CB -0.167 31.569 31.700 0.059 0.000 0.788 45 H N -2.827 116.278 119.070 0.059 0.000 2.547 45 H HA 0.165 4.721 4.556 0.000 0.000 0.266 45 H C 0.043 175.592 175.328 0.367 0.000 0.988 45 H CA -0.366 55.772 56.048 0.150 0.000 1.147 45 H CB -0.712 29.118 29.762 0.113 0.000 1.365 45 H HN 0.005 nan 8.280 nan 0.000 0.589 46 F N 2.037 121.810 119.950 -0.294 0.000 2.425 46 F HA 0.225 4.753 4.527 0.000 0.000 0.331 46 F C 0.429 176.161 175.800 -0.113 0.000 1.085 46 F CA -1.976 55.900 58.000 -0.206 0.000 1.028 46 F CB 1.343 40.221 39.000 -0.205 0.000 1.177 46 F HN -0.016 nan 8.300 nan 0.000 0.487 47 D N 2.796 123.223 120.400 0.046 0.000 2.338 47 D HA 0.137 4.777 4.640 0.000 0.000 0.255 47 D C 0.393 176.693 176.300 -0.001 0.000 1.237 47 D CA 0.246 54.248 54.000 0.004 0.000 0.883 47 D CB 0.504 41.284 40.800 -0.032 0.000 1.087 47 D HN 0.491 nan 8.370 nan 0.000 0.485 48 L N 2.474 123.686 121.223 -0.018 0.000 2.629 48 L HA 0.126 4.466 4.340 0.000 0.000 0.230 48 L C 0.806 177.682 176.870 0.010 0.000 1.151 48 L CA -0.291 54.515 54.840 -0.056 0.000 0.924 48 L CB -0.221 41.706 42.059 -0.220 0.000 1.137 48 L HN 0.221 nan 8.230 nan 0.000 0.457 49 S N -0.434 115.276 115.700 0.018 0.000 2.561 49 S HA -0.116 4.354 4.470 0.000 0.000 0.294 49 S C 0.287 174.934 174.600 0.080 0.000 1.294 49 S CA -0.043 58.186 58.200 0.048 0.000 1.055 49 S CB -0.012 63.205 63.200 0.027 0.000 0.819 49 S HN 0.313 nan 8.310 nan 0.000 0.503 50 H N 1.043 120.132 119.070 0.031 0.000 3.125 50 H HA 0.291 4.847 4.556 0.000 0.000 0.310 50 H C 1.392 176.736 175.328 0.027 0.000 0.980 50 H CA 1.574 57.644 56.048 0.037 0.000 1.422 50 H CB -0.261 29.518 29.762 0.028 0.000 1.432 50 H HN 0.834 nan 8.280 nan 0.000 0.577 51 G N 3.001 111.492 108.800 -0.514 0.000 2.176 51 G HA2 -0.316 3.644 3.960 0.000 0.000 0.253 51 G HA3 -0.316 3.644 3.960 0.000 0.000 0.253 51 G C 0.490 175.298 174.900 -0.152 0.000 0.979 51 G CA 0.361 45.249 45.100 -0.352 0.000 0.641 51 G HN 0.936 nan 8.290 nan 0.000 0.530 52 S N 0.566 116.207 115.700 -0.099 0.000 2.626 52 S HA 0.412 4.882 4.470 0.000 0.000 0.303 52 S C 1.986 176.531 174.600 -0.091 0.000 1.256 52 S CA 0.810 58.964 58.200 -0.077 0.000 1.069 52 S CB 0.648 63.816 63.200 -0.053 0.000 0.807 52 S HN 1.744 nan 8.310 nan 0.000 0.500 53 A N 4.956 127.716 122.820 -0.101 0.000 1.940 53 A HA -0.169 4.151 4.320 0.000 0.000 0.219 53 A C 2.143 179.641 177.584 -0.142 0.000 1.176 53 A CA 1.926 53.903 52.037 -0.099 0.000 0.631 53 A CB -0.674 18.273 19.000 -0.089 0.000 0.814 53 A HN 0.947 nan 8.150 nan 0.000 0.446 54 Q N -0.730 118.909 119.800 -0.268 0.000 2.079 54 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 54 Q C 2.133 177.941 176.000 -0.321 0.000 0.974 54 Q CA 1.602 57.085 55.803 -0.533 0.000 0.840 54 Q CB -0.293 27.731 28.738 -1.190 0.000 0.898 54 Q HN 0.490 nan 8.270 nan 0.000 0.430 55 V N 0.917 120.766 119.914 -0.108 0.000 2.343 55 V HA -0.259 3.861 4.120 0.000 0.000 0.247 55 V C 1.915 178.086 176.094 0.128 0.000 1.051 55 V CA 1.643 64.051 62.300 0.180 0.000 1.036 55 V CB -0.365 31.579 31.823 0.202 0.000 0.654 55 V HN 0.201 nan 8.190 nan 0.000 0.451 56 K N 1.117 121.537 120.400 0.034 0.000 2.057 56 K HA -0.059 4.261 4.320 0.000 0.000 0.207 56 K C 2.181 178.812 176.600 0.053 0.000 1.049 56 K CA 1.480 57.782 56.287 0.025 0.000 0.931 56 K CB -1.353 31.138 32.500 -0.015 0.000 0.714 56 K HN 0.470 nan 8.250 nan 0.000 0.440 57 G N -0.164 108.666 108.800 0.050 0.000 2.418 57 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 57 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 57 G C 1.584 176.601 174.900 0.195 0.000 1.158 57 G CA 1.256 46.408 45.100 0.086 0.000 0.771 57 G HN 0.410 nan 8.290 nan 0.000 0.545 58 H N 1.020 120.183 119.070 0.156 0.000 2.357 58 H HA 0.028 4.584 4.556 0.000 0.000 0.301 58 H C 2.677 178.122 175.328 0.195 0.000 1.082 58 H CA 1.681 57.883 56.048 0.257 0.000 1.342 58 H CB -0.751 29.294 29.762 0.473 0.000 1.389 58 H HN 0.198 nan 8.280 nan 0.000 0.511 59 G N 0.522 109.347 108.800 0.042 0.000 2.469 59 G HA2 -0.360 3.600 3.960 0.000 0.000 0.219 59 G HA3 -0.360 3.600 3.960 0.000 0.000 0.219 59 G C 1.800 176.719 174.900 0.032 0.000 1.150 59 G CA 1.003 46.088 45.100 -0.024 0.000 0.763 59 G HN 0.489 nan 8.290 nan 0.000 0.561 60 K N 0.458 120.897 120.400 0.064 0.000 2.057 60 K HA -0.042 4.278 4.320 0.000 0.000 0.206 60 K C 2.491 179.153 176.600 0.103 0.000 1.050 60 K CA 1.302 57.632 56.287 0.073 0.000 0.935 60 K CB -0.148 32.387 32.500 0.059 0.000 0.715 60 K HN 0.233 nan 8.250 nan 0.000 0.439 61 K N 0.107 120.586 120.400 0.132 0.000 2.057 61 K HA -0.105 4.215 4.320 0.000 0.000 0.207 61 K C 2.005 178.693 176.600 0.146 0.000 1.049 61 K CA 1.477 57.861 56.287 0.162 0.000 0.931 61 K CB -0.070 32.575 32.500 0.241 0.000 0.714 61 K HN -0.025 nan 8.250 nan 0.000 0.440 62 V N 1.438 121.404 119.914 0.087 0.000 2.295 62 V HA -0.278 3.842 4.120 0.000 0.000 0.246 62 V C 2.369 178.541 176.094 0.130 0.000 1.049 62 V CA 2.120 64.461 62.300 0.069 0.000 1.024 62 V CB -0.741 31.045 31.823 -0.062 0.000 0.648 62 V HN 0.380 nan 8.190 nan 0.000 0.447 63 A N -0.091 122.834 122.820 0.175 0.000 1.902 63 A HA -0.257 4.064 4.320 0.000 0.000 0.217 63 A C 1.978 179.754 177.584 0.319 0.000 1.181 63 A CA 2.087 54.322 52.037 0.331 0.000 0.623 63 A CB -0.663 18.508 19.000 0.286 0.000 0.818 63 A HN 0.544 nan 8.150 nan 0.000 0.443 64 D N 0.029 120.554 120.400 0.209 0.000 2.144 64 D HA -0.022 4.618 4.640 0.000 0.000 0.199 64 D C 2.194 178.593 176.300 0.165 0.000 0.984 64 D CA 1.396 55.507 54.000 0.185 0.000 0.834 64 D CB -0.413 40.468 40.800 0.135 0.000 0.955 64 D HN 0.429 nan 8.370 nan 0.000 0.465 65 A N 0.597 123.501 122.820 0.141 0.000 1.902 65 A HA -0.123 4.198 4.320 0.000 0.000 0.217 65 A C 2.351 179.978 177.584 0.072 0.000 1.181 65 A CA 0.889 52.991 52.037 0.107 0.000 0.623 65 A CB -0.743 18.321 19.000 0.106 0.000 0.818 65 A HN 0.213 nan 8.150 nan 0.000 0.443 66 L N -0.838 120.410 121.223 0.042 0.000 2.083 66 L HA -0.157 4.183 4.340 0.000 0.000 0.209 66 L C 2.776 179.567 176.870 -0.132 0.000 1.083 66 L CA 1.705 56.477 54.840 -0.114 0.000 0.752 66 L CB -0.921 40.914 42.059 -0.374 0.000 0.899 66 L HN 0.334 nan 8.230 nan 0.000 0.433 67 T N -0.636 113.983 114.554 0.108 0.000 2.746 67 T HA -0.204 4.146 4.350 0.000 0.000 0.267 67 T C 1.698 176.487 174.700 0.148 0.000 1.039 67 T CA 1.803 64.046 62.100 0.237 0.000 1.142 67 T CB -0.333 68.769 68.868 0.389 0.000 0.866 67 T HN 0.289 nan 8.240 nan 0.000 0.444 68 N N 1.320 120.116 118.700 0.159 0.000 2.120 68 N HA -0.060 4.680 4.740 0.000 0.000 0.188 68 N C 1.901 177.557 175.510 0.243 0.000 1.024 68 N CA 1.540 54.717 53.050 0.211 0.000 0.852 68 N CB -0.456 38.131 38.487 0.167 0.000 1.003 68 N HN 0.362 nan 8.380 nan 0.000 0.424 69 A N -0.054 122.862 122.820 0.159 0.000 1.902 69 A HA -0.080 4.240 4.320 0.000 0.000 0.217 69 A C 2.441 180.166 177.584 0.236 0.000 1.181 69 A CA 1.681 53.830 52.037 0.186 0.000 0.623 69 A CB -0.963 18.111 19.000 0.124 0.000 0.818 69 A HN 0.176 nan 8.150 nan 0.000 0.443 70 V N -0.082 119.911 119.914 0.132 0.000 2.287 70 V HA -0.280 3.840 4.120 0.000 0.000 0.248 70 V C 3.030 179.106 176.094 -0.031 0.000 1.053 70 V CA 2.050 64.311 62.300 -0.064 0.000 1.027 70 V CB -1.246 30.448 31.823 -0.215 0.000 0.646 70 V HN 0.616 nan 8.190 nan 0.000 0.447 71 A N -1.022 121.784 122.820 -0.023 0.000 2.070 71 A HA -0.183 4.137 4.320 0.000 0.000 0.220 71 A C 1.450 178.812 177.584 -0.370 0.000 1.159 71 A CA 1.593 53.521 52.037 -0.181 0.000 0.656 71 A CB -0.574 18.300 19.000 -0.210 0.000 0.800 71 A HN 0.783 nan 8.150 nan 0.000 0.453 72 H N -2.201 116.895 119.070 0.043 0.000 2.528 72 H HA 0.308 4.864 4.556 0.000 0.000 0.256 72 H C 0.990 176.348 175.328 0.050 0.000 1.204 72 H CA 0.031 56.102 56.048 0.040 0.000 0.955 72 H CB 0.582 30.365 29.762 0.035 0.000 1.817 72 H HN 0.110 nan 8.280 nan 0.000 0.579 73 V N 0.207 120.189 119.914 0.113 0.000 2.568 73 V HA -0.203 3.917 4.120 0.000 0.000 0.253 73 V C 0.965 177.118 176.094 0.098 0.000 1.072 73 V CA 2.064 64.443 62.300 0.132 0.000 1.084 73 V CB 0.062 31.943 31.823 0.096 0.000 0.676 73 V HN 0.580 nan 8.190 nan 0.000 0.469 74 D N -0.646 119.799 120.400 0.075 0.000 2.340 74 D HA 0.101 4.741 4.640 0.000 0.000 0.217 74 D C 0.303 176.636 176.300 0.056 0.000 1.081 74 D CA 0.430 54.462 54.000 0.054 0.000 0.842 74 D CB 0.533 41.356 40.800 0.038 0.000 0.934 74 D HN 0.532 nan 8.370 nan 0.000 0.511 75 D N -0.228 120.219 120.400 0.078 0.000 3.007 75 D HA 0.144 4.784 4.640 0.000 0.000 0.363 75 D C 1.395 177.725 176.300 0.049 0.000 1.474 75 D CA -0.057 53.980 54.000 0.062 0.000 0.767 75 D CB 0.164 41.014 40.800 0.084 0.000 1.227 75 D HN -0.171 nan 8.370 nan 0.000 0.471 76 M N -0.083 119.541 119.600 0.040 0.000 2.132 76 M HA 0.035 4.516 4.480 0.000 0.000 0.263 76 M C -0.841 175.445 176.300 -0.024 0.000 1.065 76 M CA 1.409 56.718 55.300 0.015 0.000 1.122 76 M CB -1.026 31.571 32.600 -0.005 0.000 1.365 76 M HN 0.060 nan 8.290 nan 0.000 0.411 77 P HA -0.185 nan 4.420 nan 0.000 0.216 77 P C 1.028 178.309 177.300 -0.032 0.000 1.153 77 P CA 1.311 64.387 63.100 -0.039 0.000 0.858 77 P CB -0.327 31.353 31.700 -0.034 0.000 0.789 78 N N -0.438 118.245 118.700 -0.028 0.000 2.135 78 N HA -0.138 4.602 4.740 0.000 0.000 0.186 78 N C 1.652 177.123 175.510 -0.064 0.000 1.027 78 N CA 1.405 54.434 53.050 -0.036 0.000 0.849 78 N CB -0.330 38.139 38.487 -0.030 0.000 1.002 78 N HN -0.049 nan 8.380 nan 0.000 0.425 79 A N 1.292 124.057 122.820 -0.093 0.000 1.972 79 A HA -0.032 4.288 4.320 0.000 0.000 0.219 79 A C 1.991 179.528 177.584 -0.079 0.000 1.169 79 A CA 0.897 52.836 52.037 -0.162 0.000 0.635 79 A CB -0.405 18.472 19.000 -0.206 0.000 0.810 79 A HN 0.377 nan 8.150 nan 0.000 0.446 80 L N -0.675 120.522 121.223 -0.044 0.000 2.700 80 L HA 0.108 4.448 4.340 0.000 0.000 0.234 80 L C 2.200 179.065 176.870 -0.008 0.000 1.156 80 L CA 0.350 55.178 54.840 -0.021 0.000 0.946 80 L CB -0.014 42.022 42.059 -0.039 0.000 1.216 80 L HN 0.410 nan 8.230 nan 0.000 0.493 81 S N 1.055 116.748 115.700 -0.011 0.000 2.359 81 S HA -0.248 4.222 4.470 0.000 0.000 0.224 81 S C 2.206 176.824 174.600 0.030 0.000 1.035 81 S CA 1.818 60.020 58.200 0.004 0.000 1.018 81 S CB 0.116 63.316 63.200 -0.000 0.000 0.876 81 S HN 0.538 nan 8.310 nan 0.000 0.448 82 A N 0.925 123.766 122.820 0.035 0.000 1.902 82 A HA 0.010 4.331 4.320 0.000 0.000 0.217 82 A C 2.133 179.767 177.584 0.083 0.000 1.181 82 A CA 1.586 53.656 52.037 0.055 0.000 0.623 82 A CB -0.803 18.225 19.000 0.047 0.000 0.818 82 A HN 0.546 nan 8.150 nan 0.000 0.443 83 L N 0.797 122.076 121.223 0.093 0.000 2.093 83 L HA -0.111 4.229 4.340 0.000 0.000 0.208 83 L C 2.760 179.755 176.870 0.209 0.000 1.085 83 L CA 2.635 57.574 54.840 0.164 0.000 0.755 83 L CB -0.608 41.545 42.059 0.156 0.000 0.904 83 L HN 0.509 nan 8.230 nan 0.000 0.435 84 S N -1.933 113.826 115.700 0.098 0.000 2.402 84 S HA -0.154 4.316 4.470 0.000 0.000 0.229 84 S C 1.724 176.363 174.600 0.065 0.000 1.021 84 S CA 0.975 59.214 58.200 0.065 0.000 0.974 84 S CB -0.627 62.562 63.200 -0.017 0.000 0.800 84 S HN 0.456 nan 8.310 nan 0.000 0.484 85 D N 1.557 121.996 120.400 0.065 0.000 2.097 85 D HA -0.020 4.620 4.640 0.000 0.000 0.195 85 D C 1.863 178.198 176.300 0.059 0.000 0.989 85 D CA 0.929 54.971 54.000 0.071 0.000 0.827 85 D CB -0.518 40.372 40.800 0.150 0.000 0.966 85 D HN 0.362 nan 8.370 nan 0.000 0.456 86 L N 0.514 121.796 121.223 0.098 0.000 2.046 86 L HA -0.146 4.194 4.340 0.000 0.000 0.208 86 L C 2.219 179.090 176.870 0.002 0.000 1.077 86 L CA 1.744 56.617 54.840 0.056 0.000 0.747 86 L CB -0.465 41.622 42.059 0.048 0.000 0.896 86 L HN 0.154 nan 8.230 nan 0.000 0.432 87 H N -0.845 118.251 119.070 0.043 0.000 2.321 87 H HA -0.072 4.484 4.556 0.000 0.000 0.300 87 H C 2.058 177.356 175.328 -0.051 0.000 1.087 87 H CA 1.507 57.614 56.048 0.099 0.000 1.319 87 H CB -0.046 29.867 29.762 0.251 0.000 1.379 87 H HN 0.516 nan 8.280 nan 0.000 0.501 88 A N 0.693 123.483 122.820 -0.051 0.000 1.930 88 A HA -0.149 4.171 4.320 0.000 0.000 0.217 88 A C 1.746 179.034 177.584 -0.494 0.000 1.175 88 A CA 1.337 53.109 52.037 -0.442 0.000 0.627 88 A CB -0.240 18.451 19.000 -0.516 0.000 0.815 88 A HN 0.435 nan 8.150 nan 0.000 0.443 89 H N -2.338 116.685 119.070 -0.077 0.000 2.654 89 H HA 0.203 4.759 4.556 0.000 0.000 0.264 89 H C 1.715 176.993 175.328 -0.084 0.000 0.954 89 H CA 1.407 57.408 56.048 -0.077 0.000 1.199 89 H CB 0.528 30.267 29.762 -0.038 0.000 1.446 89 H HN 0.513 nan 8.280 nan 0.000 0.516 90 K N 0.691 121.088 120.400 -0.006 0.000 2.448 90 K HA 0.209 4.530 4.320 0.000 0.000 0.220 90 K C 1.946 178.487 176.600 -0.097 0.000 1.259 90 K CA 0.163 56.422 56.287 -0.046 0.000 0.810 90 K CB -0.260 32.216 32.500 -0.041 0.000 1.540 90 K HN -0.028 nan 8.250 nan 0.000 0.434 91 L N 0.939 122.077 121.223 -0.141 0.000 1.994 91 L HA -0.008 4.332 4.340 0.000 0.000 0.208 91 L C 0.521 177.333 176.870 -0.097 0.000 1.071 91 L CA 1.468 56.205 54.840 -0.172 0.000 0.745 91 L CB -0.443 41.422 42.059 -0.323 0.000 0.892 91 L HN 0.328 nan 8.230 nan 0.000 0.431 92 R N -0.919 119.518 120.500 -0.105 0.000 3.525 92 R HA -0.131 4.209 4.340 0.000 0.000 0.276 92 R C -0.547 175.781 176.300 0.048 0.000 1.116 92 R CA -0.148 55.861 56.100 -0.152 0.000 0.745 92 R CB -2.126 28.084 30.300 -0.149 0.000 1.185 92 R HN 0.115 nan 8.270 nan 0.000 0.454 93 V N 1.323 121.290 119.914 0.089 0.000 2.585 93 V HA -0.029 4.091 4.120 0.000 0.000 0.296 93 V C 1.246 177.498 176.094 0.263 0.000 1.035 93 V CA 0.055 62.273 62.300 -0.137 0.000 1.084 93 V CB 1.064 32.627 31.823 -0.434 0.000 0.953 93 V HN 0.191 nan 8.190 nan 0.000 0.483 94 D N 6.485 127.041 120.400 0.261 0.000 2.488 94 D HA 0.023 4.663 4.640 0.000 0.000 0.238 94 D C -1.533 174.957 176.300 0.316 0.000 1.138 94 D CA -1.150 53.038 54.000 0.314 0.000 0.873 94 D CB 1.794 42.754 40.800 0.267 0.000 1.183 94 D HN 0.267 nan 8.370 nan 0.000 0.458 95 P HA -0.184 nan 4.420 nan 0.000 0.217 95 P C 1.478 178.903 177.300 0.207 0.000 1.148 95 P CA 0.452 63.652 63.100 0.166 0.000 0.834 95 P CB 0.202 31.865 31.700 -0.061 0.000 0.783 96 V N -0.356 119.638 119.914 0.133 0.000 2.594 96 V HA -0.256 3.865 4.120 0.000 0.000 0.253 96 V C 1.491 177.611 176.094 0.044 0.000 1.069 96 V CA 2.136 64.477 62.300 0.068 0.000 1.082 96 V CB -1.202 30.649 31.823 0.046 0.000 0.680 96 V HN 0.121 nan 8.190 nan 0.000 0.469 97 N N -0.498 118.237 118.700 0.058 0.000 2.396 97 N HA -0.035 4.705 4.740 0.000 0.000 0.180 97 N C 1.437 176.856 175.510 -0.152 0.000 1.028 97 N CA 1.236 54.243 53.050 -0.073 0.000 0.893 97 N CB -0.261 38.144 38.487 -0.137 0.000 0.967 97 N HN 0.532 nan 8.380 nan 0.000 0.440 98 F N 1.460 121.360 119.950 -0.082 0.000 2.216 98 F HA -0.042 4.485 4.527 0.000 0.000 0.300 98 F C 1.959 177.707 175.800 -0.087 0.000 1.085 98 F CA 0.964 58.910 58.000 -0.091 0.000 1.326 98 F CB -0.118 38.802 39.000 -0.134 0.000 1.027 98 F HN -0.026 nan 8.300 nan 0.000 0.497 99 K N 0.184 120.623 120.400 0.065 0.000 2.148 99 K HA -0.085 4.235 4.320 0.000 0.000 0.204 99 K C 1.975 178.537 176.600 -0.063 0.000 1.050 99 K CA 1.067 57.353 56.287 -0.002 0.000 0.942 99 K CB -0.347 32.132 32.500 -0.034 0.000 0.724 99 K HN 0.317 nan 8.250 nan 0.000 0.446 100 L N 0.521 121.636 121.223 -0.181 0.000 2.027 100 L HA -0.164 4.176 4.340 0.000 0.000 0.206 100 L C 2.427 179.268 176.870 -0.049 0.000 1.074 100 L CA 0.577 55.210 54.840 -0.346 0.000 0.745 100 L CB -0.488 41.235 42.059 -0.561 0.000 0.898 100 L HN 0.127 nan 8.230 nan 0.000 0.433 101 L N -0.456 120.737 121.223 -0.049 0.000 2.056 101 L HA -0.139 4.201 4.340 0.000 0.000 0.207 101 L C 2.599 179.488 176.870 0.031 0.000 1.078 101 L CA 1.663 56.491 54.840 -0.019 0.000 0.749 101 L CB -0.505 41.505 42.059 -0.081 0.000 0.901 101 L HN 0.076 nan 8.230 nan 0.000 0.433 102 S N -1.234 114.494 115.700 0.048 0.000 2.359 102 S HA -0.294 4.177 4.470 0.000 0.000 0.224 102 S C 1.949 176.622 174.600 0.123 0.000 1.035 102 S CA 1.531 59.779 58.200 0.080 0.000 1.018 102 S CB -0.650 62.596 63.200 0.076 0.000 0.876 102 S HN 0.772 nan 8.310 nan 0.000 0.448 103 H N 0.542 119.649 119.070 0.060 0.000 2.352 103 H HA -0.082 4.475 4.556 0.000 0.000 0.299 103 H C 2.070 177.459 175.328 0.102 0.000 1.097 103 H CA 1.851 57.959 56.048 0.101 0.000 1.311 103 H CB -0.719 29.114 29.762 0.120 0.000 1.377 103 H HN 0.381 nan 8.280 nan 0.000 0.504 104 C N 0.012 119.305 119.300 -0.012 0.000 2.432 104 C HA 0.002 4.462 4.460 0.000 0.000 0.280 104 C C 2.908 177.844 174.990 -0.090 0.000 1.353 104 C CA 0.586 59.550 59.018 -0.090 0.000 1.766 104 C CB -1.100 26.657 27.740 0.029 0.000 1.924 104 C HN 0.547 nan 8.230 nan 0.000 0.509 105 L N 0.221 121.437 121.223 -0.012 0.000 2.056 105 L HA -0.144 4.196 4.340 0.000 0.000 0.207 105 L C 2.554 179.439 176.870 0.024 0.000 1.078 105 L CA 1.382 56.253 54.840 0.051 0.000 0.749 105 L CB -0.529 41.605 42.059 0.124 0.000 0.901 105 L HN 0.352 nan 8.230 nan 0.000 0.433 106 L N -1.121 120.102 121.223 0.000 0.000 2.042 106 L HA -0.217 4.123 4.340 0.000 0.000 0.210 106 L C 2.536 179.218 176.870 -0.313 0.000 1.076 106 L CA 0.963 55.784 54.840 -0.030 0.000 0.749 106 L CB -0.643 41.451 42.059 0.058 0.000 0.893 106 L HN 0.083 nan 8.230 nan 0.000 0.432 107 V N -0.496 119.208 119.914 -0.350 0.000 2.343 107 V HA -0.286 3.835 4.120 0.000 0.000 0.247 107 V C 2.570 178.450 176.094 -0.356 0.000 1.051 107 V CA 2.365 64.428 62.300 -0.396 0.000 1.036 107 V CB -0.773 30.826 31.823 -0.373 0.000 0.654 107 V HN 0.487 nan 8.190 nan 0.000 0.451 108 T N 0.483 114.887 114.554 -0.250 0.000 2.708 108 T HA -0.146 4.204 4.350 0.000 0.000 0.266 108 T C 1.884 176.420 174.700 -0.273 0.000 1.037 108 T CA 1.609 63.582 62.100 -0.211 0.000 1.146 108 T CB -0.310 68.487 68.868 -0.118 0.000 0.865 108 T HN 0.302 nan 8.240 nan 0.000 0.435 109 L N 0.716 121.794 121.223 -0.241 0.000 2.046 109 L HA -0.075 4.265 4.340 0.000 0.000 0.208 109 L C 3.070 179.692 176.870 -0.414 0.000 1.077 109 L CA 1.185 55.900 54.840 -0.208 0.000 0.747 109 L CB -0.708 41.370 42.059 0.031 0.000 0.896 109 L HN 0.244 nan 8.230 nan 0.000 0.432 110 A N 0.108 122.414 122.820 -0.856 0.000 1.933 110 A HA -0.166 4.154 4.320 0.000 0.000 0.218 110 A C 2.471 179.745 177.584 -0.516 0.000 1.175 110 A CA 1.739 53.131 52.037 -1.075 0.000 0.628 110 A CB -0.634 17.554 19.000 -1.353 0.000 0.814 110 A HN 0.408 nan 8.150 nan 0.000 0.444 111 A N -2.214 120.326 122.820 -0.468 0.000 2.066 111 A HA -0.075 4.245 4.320 0.000 0.000 0.218 111 A C 1.915 179.180 177.584 -0.531 0.000 1.157 111 A CA 1.371 53.134 52.037 -0.457 0.000 0.670 111 A CB -0.534 18.168 19.000 -0.498 0.000 0.804 111 A HN 0.664 nan 8.150 nan 0.000 0.453 112 H N -1.692 117.163 119.070 -0.358 0.000 2.855 112 H HA 0.324 4.880 4.556 0.000 0.000 0.259 112 H C -0.167 175.052 175.328 -0.181 0.000 0.972 112 H CA 0.341 56.193 56.048 -0.326 0.000 1.213 112 H CB 0.494 29.879 29.762 -0.628 0.000 1.451 112 H HN 0.322 nan 8.280 nan 0.000 0.484 113 L N 3.009 124.203 121.223 -0.048 0.000 2.679 113 L HA 0.225 4.565 4.340 0.000 0.000 0.238 113 L C -1.697 175.198 176.870 0.041 0.000 1.330 113 L CA -1.345 53.509 54.840 0.024 0.000 0.935 113 L CB 1.382 43.489 42.059 0.080 0.000 1.243 113 L HN -0.082 nan 8.230 nan 0.000 0.484 114 P HA -0.230 nan 4.420 nan 0.000 0.215 114 P C 1.449 178.790 177.300 0.068 0.000 1.153 114 P CA 1.631 64.746 63.100 0.025 0.000 0.853 114 P CB 0.512 32.208 31.700 -0.007 0.000 0.788 115 A N -0.019 122.835 122.820 0.055 0.000 1.929 115 A HA -0.140 4.180 4.320 0.000 0.000 0.216 115 A C 2.107 179.736 177.584 0.075 0.000 1.176 115 A CA 1.489 53.559 52.037 0.055 0.000 0.628 115 A CB -0.983 18.039 19.000 0.038 0.000 0.816 115 A HN 0.108 nan 8.150 nan 0.000 0.444 116 E N -1.243 119.015 120.200 0.097 0.000 2.216 116 E HA 0.045 4.395 4.350 0.000 0.000 0.192 116 E C 0.372 177.059 176.600 0.146 0.000 0.988 116 E CA 0.216 56.681 56.400 0.107 0.000 0.834 116 E CB -0.180 29.586 29.700 0.111 0.000 0.772 116 E HN 0.532 nan 8.360 nan 0.000 0.479 117 F N 2.565 122.527 119.950 0.021 0.000 2.666 117 F HA 0.088 4.615 4.527 0.000 0.000 0.362 117 F C 0.376 176.206 175.800 0.049 0.000 1.190 117 F CA -0.408 57.608 58.000 0.027 0.000 1.328 117 F CB -0.683 38.309 39.000 -0.014 0.000 1.682 117 F HN -0.184 nan 8.300 nan 0.000 0.623 118 T N 0.106 114.618 114.554 -0.071 0.000 2.766 118 T HA 0.203 4.553 4.350 0.000 0.000 0.295 118 T C -1.486 173.118 174.700 -0.160 0.000 1.024 118 T CA -1.450 60.609 62.100 -0.067 0.000 1.018 118 T CB 1.033 69.880 68.868 -0.035 0.000 1.002 118 T HN 0.079 nan 8.240 nan 0.000 0.532 119 P HA -0.070 nan 4.420 nan 0.000 0.216 119 P C 1.698 178.920 177.300 -0.130 0.000 1.153 119 P CA 1.666 64.706 63.100 -0.099 0.000 0.858 119 P CB -0.355 31.311 31.700 -0.058 0.000 0.789 120 A N -0.789 121.975 122.820 -0.093 0.000 1.902 120 A HA -0.147 4.173 4.320 0.000 0.000 0.217 120 A C 2.342 179.878 177.584 -0.081 0.000 1.181 120 A CA 1.769 53.760 52.037 -0.077 0.000 0.623 120 A CB -1.653 17.317 19.000 -0.049 0.000 0.818 120 A HN 0.036 nan 8.150 nan 0.000 0.443 121 V N -0.456 119.395 119.914 -0.103 0.000 2.358 121 V HA -0.289 3.831 4.120 0.000 0.000 0.246 121 V C 2.397 178.411 176.094 -0.133 0.000 1.047 121 V CA 2.231 64.474 62.300 -0.097 0.000 1.035 121 V CB -1.083 30.693 31.823 -0.080 0.000 0.658 121 V HN 0.858 nan 8.190 nan 0.000 0.452 122 H N 0.399 119.164 119.070 -0.508 0.000 2.289 122 H HA -0.249 4.307 4.556 0.000 0.000 0.296 122 H C 2.270 177.494 175.328 -0.173 0.000 1.091 122 H CA 1.701 57.406 56.048 -0.573 0.000 1.274 122 H CB 0.030 29.302 29.762 -0.817 0.000 1.364 122 H HN 0.410 nan 8.280 nan 0.000 0.490 123 A N 0.159 122.929 122.820 -0.083 0.000 1.908 123 A HA -0.205 4.116 4.320 0.000 0.000 0.218 123 A C 2.622 180.217 177.584 0.018 0.000 1.181 123 A CA 2.007 54.002 52.037 -0.069 0.000 0.627 123 A CB -0.872 18.068 19.000 -0.101 0.000 0.818 123 A HN 0.528 nan 8.150 nan 0.000 0.445 124 S N -0.314 115.395 115.700 0.016 0.000 2.368 124 S HA -0.067 4.403 4.470 0.000 0.000 0.224 124 S C 1.833 176.500 174.600 0.111 0.000 1.029 124 S CA 1.388 59.615 58.200 0.045 0.000 0.988 124 S CB -0.436 62.773 63.200 0.014 0.000 0.838 124 S HN 0.493 nan 8.310 nan 0.000 0.462 125 L N 1.101 122.402 121.223 0.130 0.000 2.046 125 L HA -0.159 4.181 4.340 0.000 0.000 0.208 125 L C 2.375 179.395 176.870 0.250 0.000 1.077 125 L CA 1.358 56.329 54.840 0.217 0.000 0.747 125 L CB -0.512 41.694 42.059 0.244 0.000 0.896 125 L HN 0.244 nan 8.230 nan 0.000 0.432 126 D N 0.151 120.680 120.400 0.215 0.000 2.097 126 D HA -0.192 4.448 4.640 0.000 0.000 0.195 126 D C 2.168 178.538 176.300 0.117 0.000 0.989 126 D CA 1.367 55.477 54.000 0.182 0.000 0.827 126 D CB 0.149 41.061 40.800 0.186 0.000 0.966 126 D HN 0.108 nan 8.370 nan 0.000 0.456 127 K N -0.793 119.669 120.400 0.103 0.000 2.063 127 K HA -0.148 4.172 4.320 0.000 0.000 0.208 127 K C 2.124 178.774 176.600 0.084 0.000 1.048 127 K CA 1.026 57.355 56.287 0.070 0.000 0.928 127 K CB -0.373 32.164 32.500 0.062 0.000 0.713 127 K HN 0.208 nan 8.250 nan 0.000 0.442 128 F N 1.832 121.776 119.950 -0.010 0.000 2.102 128 F HA -0.148 4.379 4.527 0.000 0.000 0.298 128 F C 1.732 177.504 175.800 -0.046 0.000 1.105 128 F CA 1.313 59.292 58.000 -0.034 0.000 1.239 128 F CB -0.202 38.774 39.000 -0.040 0.000 0.991 128 F HN -0.118 nan 8.300 nan 0.000 0.474 129 L N -0.066 121.086 121.223 -0.119 0.000 2.141 129 L HA -0.140 4.200 4.340 0.000 0.000 0.209 129 L C 2.780 179.529 176.870 -0.201 0.000 1.094 129 L CA 0.990 55.695 54.840 -0.225 0.000 0.763 129 L CB -1.144 40.915 42.059 -0.001 0.000 0.908 129 L HN 0.272 nan 8.230 nan 0.000 0.437 130 A N -0.729 122.022 122.820 -0.115 0.000 1.930 130 A HA -0.171 4.149 4.320 0.000 0.000 0.217 130 A C 2.514 179.990 177.584 -0.179 0.000 1.175 130 A CA 1.968 53.938 52.037 -0.112 0.000 0.627 130 A CB -0.478 18.487 19.000 -0.058 0.000 0.815 130 A HN 0.347 nan 8.150 nan 0.000 0.443 131 S N -0.487 115.088 115.700 -0.207 0.000 2.368 131 S HA -0.108 4.363 4.470 0.000 0.000 0.224 131 S C 1.905 176.323 174.600 -0.304 0.000 1.029 131 S CA 1.321 59.388 58.200 -0.221 0.000 0.988 131 S CB -0.391 62.706 63.200 -0.173 0.000 0.838 131 S HN 0.346 nan 8.310 nan 0.000 0.462 132 V N 1.749 121.393 119.914 -0.451 0.000 2.287 132 V HA -0.177 3.943 4.120 0.000 0.000 0.248 132 V C 2.415 178.310 176.094 -0.332 0.000 1.053 132 V CA 1.952 63.995 62.300 -0.427 0.000 1.027 132 V CB -0.949 30.543 31.823 -0.552 0.000 0.646 132 V HN 0.426 nan 8.190 nan 0.000 0.447 133 S N -0.452 115.066 115.700 -0.303 0.000 2.370 133 S HA -0.224 4.246 4.470 0.000 0.000 0.226 133 S C 2.082 176.371 174.600 -0.519 0.000 1.033 133 S CA 1.980 59.948 58.200 -0.387 0.000 1.011 133 S CB -0.485 62.580 63.200 -0.224 0.000 0.852 133 S HN 0.677 nan 8.310 nan 0.000 0.457 134 T N 2.150 116.487 114.554 -0.362 0.000 2.684 134 T HA -0.081 4.269 4.350 0.000 0.000 0.267 134 T C 1.931 176.438 174.700 -0.323 0.000 1.036 134 T CA 1.336 63.241 62.100 -0.326 0.000 1.148 134 T CB -0.438 68.297 68.868 -0.222 0.000 0.863 134 T HN 0.190 nan 8.240 nan 0.000 0.436 135 V N 1.492 121.238 119.914 -0.281 0.000 2.343 135 V HA -0.098 4.022 4.120 0.000 0.000 0.247 135 V C 2.438 178.369 176.094 -0.272 0.000 1.051 135 V CA 1.420 63.583 62.300 -0.229 0.000 1.036 135 V CB -0.629 31.087 31.823 -0.180 0.000 0.654 135 V HN 0.465 nan 8.190 nan 0.000 0.451 136 L N 0.629 121.624 121.223 -0.382 0.000 2.275 136 L HA -0.097 4.243 4.340 0.000 0.000 0.215 136 L C 2.215 178.782 176.870 -0.505 0.000 1.119 136 L CA 1.819 56.393 54.840 -0.443 0.000 0.790 136 L CB -0.731 40.978 42.059 -0.583 0.000 0.919 136 L HN 0.594 nan 8.230 nan 0.000 0.443 137 T N -5.431 108.703 114.554 -0.700 0.000 3.092 137 T HA 0.039 4.389 4.350 0.000 0.000 0.258 137 T C 1.688 176.098 174.700 -0.484 0.000 1.031 137 T CA 0.370 61.897 62.100 -0.955 0.000 0.925 137 T CB 0.158 68.246 68.868 -1.298 0.000 1.036 137 T HN 0.288 nan 8.240 nan 0.000 0.544 138 S N 1.803 117.339 115.700 -0.274 0.000 2.447 138 S HA 0.034 4.504 4.470 0.000 0.000 0.233 138 S C 1.535 176.103 174.600 -0.054 0.000 1.006 138 S CA 0.277 58.385 58.200 -0.153 0.000 0.957 138 S CB -0.408 62.715 63.200 -0.128 0.000 0.773 138 S HN 0.565 nan 8.310 nan 0.000 0.507 139 K N -0.616 119.786 120.400 0.003 0.000 2.399 139 K HA 0.279 4.599 4.320 0.000 0.000 0.204 139 K C 0.437 177.088 176.600 0.085 0.000 1.023 139 K CA -0.266 56.038 56.287 0.029 0.000 1.127 139 K CB 0.024 32.509 32.500 -0.026 0.000 0.856 139 K HN 0.202 nan 8.250 nan 0.000 0.514 140 Y N 2.014 122.247 120.300 -0.112 0.000 2.207 140 Y HA -0.181 4.369 4.550 0.000 0.000 0.287 140 Y C 1.070 176.950 175.900 -0.034 0.000 1.156 140 Y CA 0.967 59.017 58.100 -0.083 0.000 1.182 140 Y CB 0.032 38.450 38.460 -0.070 0.000 0.979 140 Y HN 0.134 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.579 120.500 0.131 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.147 56.100 0.079 0.000 0.921 141 R CB 0.000 30.343 30.300 0.072 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535