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 1vwt_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPWNFKL 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 0.000 176.101 176.094 0.011 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 4.081 125.318 121.223 0.023 0.000 2.319 2 L HA 0.543 4.890 4.340 0.012 0.000 0.280 2 L C 1.024 177.906 176.870 0.021 0.000 1.099 2 L CA 0.185 55.047 54.840 0.036 0.000 0.828 2 L CB 1.713 43.812 42.059 0.067 0.000 1.150 2 L HN 0.926 nan 8.230 nan 0.000 0.442 3 S N 3.201 118.909 115.700 0.015 0.000 2.669 3 S HA 0.380 4.857 4.470 0.012 0.000 0.270 3 S C -1.921 172.681 174.600 0.003 0.000 1.225 3 S CA -1.254 56.950 58.200 0.006 0.000 0.991 3 S CB 1.317 64.518 63.200 0.002 0.000 0.987 3 S HN 0.374 nan 8.310 nan 0.000 0.552 4 P HA -0.037 nan 4.420 nan 0.000 0.216 4 P C 1.553 178.848 177.300 -0.008 0.000 1.150 4 P CA 1.905 65.003 63.100 -0.004 0.000 0.837 4 P CB -0.280 31.417 31.700 -0.004 0.000 0.786 5 A N -0.149 122.667 122.820 -0.007 0.000 1.902 5 A HA -0.227 4.100 4.320 0.012 0.000 0.217 5 A C 2.062 179.639 177.584 -0.012 0.000 1.181 5 A CA 2.004 54.035 52.037 -0.010 0.000 0.623 5 A CB -1.421 17.574 19.000 -0.009 0.000 0.818 5 A HN 0.089 nan 8.150 nan 0.000 0.443 6 D N 0.027 120.423 120.400 -0.007 0.000 2.104 6 D HA -0.142 4.505 4.640 0.012 0.000 0.194 6 D C 1.918 178.202 176.300 -0.027 0.000 0.994 6 D CA 1.492 55.489 54.000 -0.005 0.000 0.830 6 D CB -0.267 40.543 40.800 0.016 0.000 0.959 6 D HN 0.527 nan 8.370 nan 0.000 0.452 7 K N 0.047 120.430 120.400 -0.028 0.000 2.147 7 K HA -0.063 4.264 4.320 0.012 0.000 0.205 7 K C 2.122 178.683 176.600 -0.065 0.000 1.049 7 K CA 0.961 57.213 56.287 -0.057 0.000 0.936 7 K CB -0.211 32.269 32.500 -0.034 0.000 0.722 7 K HN 0.059 nan 8.250 nan 0.000 0.446 8 T N 1.580 116.111 114.554 -0.038 0.000 2.812 8 T HA -0.056 4.300 4.350 0.012 0.000 0.264 8 T C 1.572 176.256 174.700 -0.028 0.000 1.042 8 T CA 1.147 63.229 62.100 -0.030 0.000 1.140 8 T CB -0.161 68.696 68.868 -0.018 0.000 0.870 8 T HN 0.197 nan 8.240 nan 0.000 0.445 9 N N 0.986 119.670 118.700 -0.027 0.000 2.188 9 N HA -0.041 4.706 4.740 0.012 0.000 0.184 9 N C 1.926 177.424 175.510 -0.020 0.000 1.018 9 N CA 0.654 53.695 53.050 -0.016 0.000 0.858 9 N CB -0.724 37.755 38.487 -0.013 0.000 0.989 9 N HN 0.193 nan 8.380 nan 0.000 0.426 10 V N 1.724 121.592 119.914 -0.078 0.000 2.307 10 V HA -0.170 3.957 4.120 0.012 0.000 0.245 10 V C 2.126 178.166 176.094 -0.090 0.000 1.045 10 V CA 1.454 63.659 62.300 -0.158 0.000 1.024 10 V CB -0.318 31.232 31.823 -0.455 0.000 0.651 10 V HN 0.310 nan 8.190 nan 0.000 0.449 11 K N 0.272 120.620 120.400 -0.088 0.000 2.097 11 K HA -0.113 4.214 4.320 0.012 0.000 0.206 11 K C 2.271 178.898 176.600 0.045 0.000 1.049 11 K CA 1.452 57.728 56.287 -0.019 0.000 0.933 11 K CB -0.364 32.113 32.500 -0.039 0.000 0.717 11 K HN 0.478 nan 8.250 nan 0.000 0.442 12 A N 1.672 124.508 122.820 0.027 0.000 1.873 12 A HA -0.052 4.274 4.320 0.012 0.000 0.215 12 A C 2.419 180.040 177.584 0.063 0.000 1.186 12 A CA 1.668 53.726 52.037 0.036 0.000 0.616 12 A CB -0.648 18.365 19.000 0.021 0.000 0.823 12 A HN 0.304 nan 8.150 nan 0.000 0.442 13 A N -1.544 121.327 122.820 0.085 0.000 1.902 13 A HA -0.189 4.138 4.320 0.012 0.000 0.217 13 A C 2.159 179.833 177.584 0.150 0.000 1.181 13 A CA 1.330 53.440 52.037 0.122 0.000 0.623 13 A CB -0.907 18.188 19.000 0.158 0.000 0.818 13 A HN 0.818 nan 8.150 nan 0.000 0.443 14 W N 0.640 121.928 121.300 -0.020 0.000 2.388 14 W HA -0.125 4.542 4.660 0.012 0.000 0.294 14 W C 2.166 178.686 176.519 0.002 0.000 1.212 14 W CA 1.329 58.669 57.345 -0.009 0.000 1.271 14 W CB -0.358 29.066 29.460 -0.060 0.000 1.126 14 W HN 0.419 nan 8.180 nan 0.000 0.535 15 G N 1.036 109.894 108.800 0.097 0.000 2.476 15 G HA2 -0.393 3.574 3.960 0.012 0.000 0.218 15 G HA3 -0.393 3.574 3.960 0.012 0.000 0.218 15 G C 1.396 176.264 174.900 -0.054 0.000 1.164 15 G CA 1.610 46.721 45.100 0.018 0.000 0.768 15 G HN 0.171 nan 8.290 nan 0.000 0.560 16 K N 0.484 120.863 120.400 -0.035 0.000 2.152 16 K HA -0.018 4.309 4.320 0.012 0.000 0.206 16 K C 2.404 178.951 176.600 -0.088 0.000 1.048 16 K CA 1.268 57.533 56.287 -0.037 0.000 0.933 16 K CB -0.662 31.837 32.500 -0.001 0.000 0.721 16 K HN 0.195 nan 8.250 nan 0.000 0.447 17 V N 0.088 119.880 119.914 -0.203 0.000 2.287 17 V HA -0.153 3.974 4.120 0.012 0.000 0.248 17 V C 1.869 177.782 176.094 -0.301 0.000 1.053 17 V CA 1.735 63.839 62.300 -0.327 0.000 1.027 17 V CB -1.443 29.897 31.823 -0.805 0.000 0.646 17 V HN 0.736 nan 8.190 nan 0.000 0.447 18 G N 0.212 108.839 108.800 -0.288 0.000 2.665 18 G HA2 -0.384 3.583 3.960 0.012 0.000 0.326 18 G HA3 -0.384 3.583 3.960 0.012 0.000 0.326 18 G C 1.057 175.826 174.900 -0.219 0.000 1.231 18 G CA 0.803 45.794 45.100 -0.183 0.000 0.992 18 G HN 1.273 nan 8.290 nan 0.000 0.549 19 A N -0.628 122.065 122.820 -0.211 0.000 2.238 19 A HA 0.322 4.648 4.320 0.012 0.000 0.208 19 A C 1.579 178.877 177.584 -0.476 0.000 1.177 19 A CA 1.477 53.335 52.037 -0.299 0.000 0.804 19 A CB -0.371 18.454 19.000 -0.291 0.000 0.823 19 A HN 0.698 nan 8.150 nan 0.000 0.482 20 H N -1.086 117.679 119.070 -0.507 0.000 2.551 20 H HA 0.243 4.806 4.556 0.011 0.000 0.271 20 H C 2.263 177.066 175.328 -0.875 0.000 0.984 20 H CA 0.561 56.126 56.048 -0.804 0.000 1.164 20 H CB 0.127 29.074 29.762 -1.358 0.000 1.437 20 H HN 0.559 nan 8.280 nan 0.000 0.550 21 A N 1.233 123.756 122.820 -0.494 0.000 1.896 21 A HA -0.224 4.103 4.320 0.012 0.000 0.220 21 A C 2.737 180.243 177.584 -0.131 0.000 1.206 21 A CA 2.055 53.903 52.037 -0.314 0.000 0.647 21 A CB -1.245 17.667 19.000 -0.148 0.000 0.828 21 A HN 0.473 nan 8.150 nan 0.000 0.455 22 G N -1.064 107.667 108.800 -0.115 0.000 2.418 22 G HA2 -0.243 3.724 3.960 0.012 0.000 0.217 22 G HA3 -0.243 3.724 3.960 0.012 0.000 0.217 22 G C 1.504 176.382 174.900 -0.036 0.000 1.158 22 G CA 1.113 46.186 45.100 -0.045 0.000 0.771 22 G HN 0.706 nan 8.290 nan 0.000 0.545 23 E N -0.728 119.414 120.200 -0.097 0.000 2.106 23 E HA -0.146 4.211 4.350 0.012 0.000 0.192 23 E C 2.044 178.706 176.600 0.103 0.000 0.984 23 E CA 0.687 57.073 56.400 -0.024 0.000 0.806 23 E CB -0.158 29.507 29.700 -0.058 0.000 0.750 23 E HN 0.477 nan 8.360 nan 0.000 0.458 24 Y N 0.028 120.256 120.300 -0.119 0.000 2.314 24 Y HA 0.061 4.618 4.550 0.011 0.000 0.293 24 Y C 2.470 178.336 175.900 -0.057 0.000 1.129 24 Y CA 0.969 58.976 58.100 -0.155 0.000 1.201 24 Y CB -1.085 37.236 38.460 -0.231 0.000 0.999 24 Y HN 0.155 nan 8.280 nan 0.000 0.541 25 G N -0.361 108.520 108.800 0.136 0.000 2.408 25 G HA2 -0.172 3.795 3.960 0.012 0.000 0.217 25 G HA3 -0.172 3.795 3.960 0.012 0.000 0.217 25 G C 1.950 176.885 174.900 0.057 0.000 1.150 25 G CA 1.038 46.196 45.100 0.097 0.000 0.776 25 G HN 0.428 nan 8.290 nan 0.000 0.542 26 A N 0.614 123.472 122.820 0.064 0.000 1.898 26 A HA 0.004 4.330 4.320 0.012 0.000 0.216 26 A C 2.136 179.752 177.584 0.053 0.000 1.181 26 A CA 1.948 54.022 52.037 0.062 0.000 0.620 26 A CB -0.418 18.616 19.000 0.057 0.000 0.819 26 A HN 0.465 nan 8.150 nan 0.000 0.442 27 E N -0.102 120.139 120.200 0.068 0.000 2.072 27 E HA -0.115 4.242 4.350 0.012 0.000 0.191 27 E C 2.136 178.739 176.600 0.006 0.000 0.985 27 E CA 0.953 57.391 56.400 0.063 0.000 0.801 27 E CB -0.241 29.513 29.700 0.089 0.000 0.750 27 E HN 0.530 nan 8.360 nan 0.000 0.452 28 A N 1.014 123.828 122.820 -0.010 0.000 1.933 28 A HA -0.160 4.167 4.320 0.012 0.000 0.218 28 A C 2.179 179.681 177.584 -0.136 0.000 1.175 28 A CA 1.134 53.138 52.037 -0.056 0.000 0.628 28 A CB -0.605 18.380 19.000 -0.026 0.000 0.814 28 A HN 0.296 nan 8.150 nan 0.000 0.444 29 L N -1.034 120.086 121.223 -0.171 0.000 2.027 29 L HA -0.187 4.160 4.340 0.012 0.000 0.206 29 L C 2.653 179.219 176.870 -0.508 0.000 1.074 29 L CA 1.820 56.401 54.840 -0.432 0.000 0.745 29 L CB -0.502 41.386 42.059 -0.285 0.000 0.898 29 L HN 0.609 nan 8.230 nan 0.000 0.433 30 E N 0.410 120.536 120.200 -0.123 0.000 2.110 30 E HA -0.231 4.125 4.350 0.012 0.000 0.193 30 E C 2.337 178.936 176.600 -0.001 0.000 0.988 30 E CA 1.072 57.504 56.400 0.053 0.000 0.804 30 E CB 0.107 29.893 29.700 0.142 0.000 0.745 30 E HN 0.318 nan 8.360 nan 0.000 0.458 31 R N -0.108 120.359 120.500 -0.055 0.000 2.096 31 R HA -0.105 4.241 4.340 0.012 0.000 0.235 31 R C 2.533 178.803 176.300 -0.050 0.000 1.127 31 R CA 1.665 57.734 56.100 -0.051 0.000 0.968 31 R CB -0.308 29.955 30.300 -0.062 0.000 0.861 31 R HN 0.353 nan 8.270 nan 0.000 0.440 32 M N -0.019 119.518 119.600 -0.106 0.000 2.099 32 M HA -0.143 4.344 4.480 0.012 0.000 0.262 32 M C 1.332 177.661 176.300 0.049 0.000 1.067 32 M CA 1.728 57.023 55.300 -0.009 0.000 1.124 32 M CB -0.001 32.473 32.600 -0.210 0.000 1.353 32 M HN 0.005 nan 8.290 nan 0.000 0.410 33 F N 0.446 120.429 119.950 0.054 0.000 2.216 33 F HA -0.173 4.359 4.527 0.010 0.000 0.300 33 F C 1.919 177.735 175.800 0.027 0.000 1.085 33 F CA 1.046 59.069 58.000 0.039 0.000 1.326 33 F CB -1.074 37.922 39.000 -0.008 0.000 1.027 33 F HN 0.159 nan 8.300 nan 0.000 0.497 34 L N -1.251 120.066 121.223 0.157 0.000 2.127 34 L HA -0.049 4.297 4.340 0.012 0.000 0.203 34 L C 2.438 179.276 176.870 -0.053 0.000 1.080 34 L CA 1.395 56.267 54.840 0.053 0.000 0.768 34 L CB -1.258 40.811 42.059 0.018 0.000 0.924 34 L HN -0.079 nan 8.230 nan 0.000 0.444 35 S N -1.263 114.330 115.700 -0.178 0.000 2.395 35 S HA 0.068 4.545 4.470 0.012 0.000 0.225 35 S C 0.212 174.371 174.600 -0.735 0.000 1.027 35 S CA 0.698 58.582 58.200 -0.527 0.000 0.965 35 S CB -0.079 62.643 63.200 -0.797 0.000 0.812 35 S HN 0.205 nan 8.310 nan 0.000 0.482 36 F N 0.675 120.686 119.950 0.101 0.000 2.550 36 F HA 0.406 4.940 4.527 0.012 0.000 0.348 36 F C -2.272 173.626 175.800 0.164 0.000 1.219 36 F CA -2.467 55.609 58.000 0.127 0.000 1.203 36 F CB 0.956 40.023 39.000 0.111 0.000 1.436 36 F HN -0.050 nan 8.300 nan 0.000 0.541 37 P HA -0.207 nan 4.420 nan 0.000 0.217 37 P C 1.841 179.283 177.300 0.238 0.000 1.148 37 P CA 1.923 65.149 63.100 0.211 0.000 0.828 37 P CB -0.084 31.695 31.700 0.132 0.000 0.783 38 T N -3.883 110.826 114.554 0.259 0.000 2.929 38 T HA -0.151 4.206 4.350 0.012 0.000 0.271 38 T C 1.624 176.510 174.700 0.311 0.000 1.085 38 T CA 1.819 64.065 62.100 0.244 0.000 1.125 38 T CB -1.754 67.264 68.868 0.251 0.000 0.874 38 T HN 0.249 nan 8.240 nan 0.000 0.494 39 T N -0.393 114.398 114.554 0.394 0.000 3.035 39 T HA 0.099 4.456 4.350 0.012 0.000 0.268 39 T C 1.758 176.821 174.700 0.605 0.000 1.109 39 T CA 0.484 62.890 62.100 0.510 0.000 1.119 39 T CB -0.413 68.706 68.868 0.418 0.000 0.900 39 T HN 0.439 nan 8.240 nan 0.000 0.503 40 K N 1.337 121.985 120.400 0.413 0.000 2.283 40 K HA -0.048 4.279 4.320 0.012 0.000 0.202 40 K C 2.565 179.273 176.600 0.179 0.000 1.048 40 K CA 1.481 57.901 56.287 0.222 0.000 0.948 40 K CB -0.405 32.124 32.500 0.049 0.000 0.742 40 K HN 0.674 nan 8.250 nan 0.000 0.458 41 T N -1.744 112.884 114.554 0.122 0.000 2.977 41 T HA -0.164 4.193 4.350 0.012 0.000 0.271 41 T C 1.439 176.015 174.700 -0.206 0.000 1.105 41 T CA 0.975 63.029 62.100 -0.076 0.000 1.116 41 T CB -0.297 68.453 68.868 -0.197 0.000 0.878 41 T HN 0.198 nan 8.240 nan 0.000 0.509 42 Y N -0.150 120.197 120.300 0.079 0.000 2.482 42 Y HA 0.427 4.982 4.550 0.009 0.000 0.270 42 Y C 0.418 176.066 175.900 -0.419 0.000 1.152 42 Y CA -0.817 57.189 58.100 -0.157 0.000 1.292 42 Y CB 0.256 38.577 38.460 -0.231 0.000 1.070 42 Y HN 0.237 nan 8.280 nan 0.000 0.528 43 F N 0.439 120.390 119.950 0.002 0.000 2.679 43 F HA 0.353 4.889 4.527 0.014 0.000 0.354 43 F C -1.877 173.847 175.800 -0.126 0.000 1.423 43 F CA -2.283 55.572 58.000 -0.241 0.000 1.141 43 F CB 0.597 39.243 39.000 -0.590 0.000 1.168 43 F HN -0.113 nan 8.300 nan 0.000 0.530 44 P HA -0.138 nan 4.420 nan 0.000 0.229 44 P C 1.011 178.430 177.300 0.199 0.000 1.160 44 P CA 1.362 64.545 63.100 0.137 0.000 0.777 44 P CB -0.116 31.638 31.700 0.090 0.000 0.814 45 H N -2.938 116.209 119.070 0.128 0.000 2.526 45 H HA 0.259 4.822 4.556 0.012 0.000 0.274 45 H C -0.211 175.319 175.328 0.337 0.000 0.999 45 H CA -0.703 55.455 56.048 0.183 0.000 1.157 45 H CB -0.737 29.123 29.762 0.162 0.000 1.407 45 H HN -0.007 nan 8.280 nan 0.000 0.568 46 F N 1.784 121.564 119.950 -0.285 0.000 2.470 46 F HA 0.256 4.792 4.527 0.014 0.000 0.329 46 F C 0.220 175.940 175.800 -0.134 0.000 1.072 46 F CA -1.658 56.201 58.000 -0.234 0.000 0.989 46 F CB 1.634 40.490 39.000 -0.240 0.000 1.193 46 F HN -0.020 nan 8.300 nan 0.000 0.481 47 D N 2.834 123.225 120.400 -0.015 0.000 2.380 47 D HA 0.200 4.846 4.640 0.012 0.000 0.230 47 D C 0.057 176.355 176.300 -0.004 0.000 1.154 47 D CA 0.108 54.094 54.000 -0.023 0.000 0.859 47 D CB 0.384 41.150 40.800 -0.057 0.000 1.045 47 D HN 0.474 nan 8.370 nan 0.000 0.495 48 L N 2.505 123.713 121.223 -0.024 0.000 2.737 48 L HA 0.164 4.511 4.340 0.012 0.000 0.236 48 L C 0.908 177.780 176.870 0.003 0.000 1.219 48 L CA -0.278 54.523 54.840 -0.065 0.000 1.021 48 L CB -0.203 41.696 42.059 -0.267 0.000 1.291 48 L HN 0.227 nan 8.230 nan 0.000 0.470 49 S N -0.714 114.997 115.700 0.019 0.000 2.585 49 S HA 0.037 4.514 4.470 0.012 0.000 0.273 49 S C 0.074 174.725 174.600 0.085 0.000 1.339 49 S CA -0.309 57.921 58.200 0.050 0.000 1.028 49 S CB 0.305 63.522 63.200 0.029 0.000 0.906 49 S HN 0.370 nan 8.310 nan 0.000 0.528 50 H N 1.010 120.099 119.070 0.031 0.000 3.070 50 H HA 0.328 4.890 4.556 0.011 0.000 0.313 50 H C 1.306 176.655 175.328 0.034 0.000 0.997 50 H CA 1.398 57.470 56.048 0.040 0.000 1.438 50 H CB -0.217 29.564 29.762 0.032 0.000 1.455 50 H HN 0.804 nan 8.280 nan 0.000 0.575 51 G N 3.285 111.788 108.800 -0.496 0.000 2.179 51 G HA2 -0.332 3.635 3.960 0.012 0.000 0.260 51 G HA3 -0.332 3.635 3.960 0.012 0.000 0.260 51 G C 0.500 175.311 174.900 -0.147 0.000 0.977 51 G CA 0.534 45.409 45.100 -0.375 0.000 0.641 51 G HN 1.132 nan 8.290 nan 0.000 0.533 52 S N 0.069 115.719 115.700 -0.084 0.000 2.558 52 S HA 0.525 5.002 4.470 0.012 0.000 0.287 52 S C 1.848 176.414 174.600 -0.056 0.000 1.321 52 S CA 0.675 58.841 58.200 -0.056 0.000 1.048 52 S CB 1.439 64.616 63.200 -0.039 0.000 0.844 52 S HN 1.806 nan 8.310 nan 0.000 0.512 53 A N 2.921 125.701 122.820 -0.067 0.000 1.969 53 A HA -0.068 4.259 4.320 0.012 0.000 0.218 53 A C 2.321 179.858 177.584 -0.077 0.000 1.169 53 A CA 1.561 53.562 52.037 -0.062 0.000 0.635 53 A CB -0.875 18.087 19.000 -0.062 0.000 0.810 53 A HN 0.955 nan 8.150 nan 0.000 0.445 54 Q N -0.626 119.081 119.800 -0.156 0.000 2.050 54 Q HA -0.121 4.226 4.340 0.012 0.000 0.202 54 Q C 2.128 178.080 176.000 -0.080 0.000 0.980 54 Q CA 1.815 57.425 55.803 -0.323 0.000 0.840 54 Q CB -0.261 28.053 28.738 -0.706 0.000 0.898 54 Q HN 0.490 nan 8.270 nan 0.000 0.424 55 V N 0.703 120.654 119.914 0.061 0.000 2.358 55 V HA -0.247 3.880 4.120 0.012 0.000 0.246 55 V C 1.956 178.157 176.094 0.178 0.000 1.047 55 V CA 1.735 64.177 62.300 0.238 0.000 1.035 55 V CB -0.334 31.612 31.823 0.205 0.000 0.658 55 V HN 0.254 nan 8.190 nan 0.000 0.452 56 K N 0.373 120.820 120.400 0.079 0.000 2.057 56 K HA -0.102 4.225 4.320 0.012 0.000 0.207 56 K C 2.224 178.868 176.600 0.074 0.000 1.049 56 K CA 1.544 57.863 56.287 0.053 0.000 0.931 56 K CB -0.758 31.745 32.500 0.005 0.000 0.714 56 K HN 0.530 nan 8.250 nan 0.000 0.440 57 G N -0.192 108.654 108.800 0.077 0.000 2.418 57 G HA2 -0.305 3.662 3.960 0.012 0.000 0.217 57 G HA3 -0.305 3.662 3.960 0.012 0.000 0.217 57 G C 1.333 176.338 174.900 0.175 0.000 1.158 57 G CA 1.200 46.356 45.100 0.094 0.000 0.771 57 G HN 0.338 nan 8.290 nan 0.000 0.545 58 H N 0.744 119.917 119.070 0.172 0.000 2.389 58 H HA 0.028 4.591 4.556 0.012 0.000 0.299 58 H C 2.697 178.132 175.328 0.178 0.000 1.081 58 H CA 1.706 57.907 56.048 0.255 0.000 1.345 58 H CB -0.534 29.502 29.762 0.457 0.000 1.393 58 H HN 0.233 nan 8.280 nan 0.000 0.520 59 G N 0.251 109.126 108.800 0.125 0.000 2.442 59 G HA2 -0.329 3.638 3.960 0.012 0.000 0.219 59 G HA3 -0.329 3.638 3.960 0.012 0.000 0.219 59 G C 1.726 176.638 174.900 0.020 0.000 1.141 59 G CA 0.875 46.000 45.100 0.042 0.000 0.763 59 G HN 0.434 nan 8.290 nan 0.000 0.554 60 K N 0.180 120.600 120.400 0.033 0.000 2.097 60 K HA -0.027 4.300 4.320 0.012 0.000 0.205 60 K C 2.464 179.083 176.600 0.031 0.000 1.050 60 K CA 1.231 57.535 56.287 0.029 0.000 0.938 60 K CB -0.090 32.425 32.500 0.026 0.000 0.718 60 K HN 0.171 nan 8.250 nan 0.000 0.442 61 K N -0.051 120.356 120.400 0.011 0.000 2.057 61 K HA -0.065 4.261 4.320 0.012 0.000 0.206 61 K C 1.852 178.443 176.600 -0.016 0.000 1.050 61 K CA 1.096 57.388 56.287 0.009 0.000 0.935 61 K CB 0.015 32.527 32.500 0.020 0.000 0.715 61 K HN -0.060 nan 8.250 nan 0.000 0.439 62 V N 0.895 120.752 119.914 -0.095 0.000 2.295 62 V HA -0.274 3.853 4.120 0.012 0.000 0.246 62 V C 2.207 178.336 176.094 0.059 0.000 1.049 62 V CA 2.106 64.375 62.300 -0.051 0.000 1.024 62 V CB -0.667 31.099 31.823 -0.095 0.000 0.648 62 V HN 0.404 nan 8.190 nan 0.000 0.447 63 A N -0.255 122.631 122.820 0.110 0.000 1.933 63 A HA -0.240 4.087 4.320 0.012 0.000 0.218 63 A C 1.959 179.692 177.584 0.248 0.000 1.175 63 A CA 1.987 54.174 52.037 0.249 0.000 0.628 63 A CB -0.619 18.507 19.000 0.209 0.000 0.814 63 A HN 0.533 nan 8.150 nan 0.000 0.444 64 D N 0.078 120.566 120.400 0.146 0.000 2.144 64 D HA -0.036 4.611 4.640 0.012 0.000 0.199 64 D C 2.201 178.569 176.300 0.113 0.000 0.984 64 D CA 1.493 55.571 54.000 0.131 0.000 0.834 64 D CB -0.351 40.502 40.800 0.088 0.000 0.955 64 D HN 0.421 nan 8.370 nan 0.000 0.465 65 A N 0.327 123.196 122.820 0.082 0.000 1.898 65 A HA -0.092 4.235 4.320 0.012 0.000 0.216 65 A C 2.323 179.918 177.584 0.019 0.000 1.181 65 A CA 0.815 52.883 52.037 0.051 0.000 0.620 65 A CB -0.685 18.339 19.000 0.040 0.000 0.819 65 A HN 0.210 nan 8.150 nan 0.000 0.442 66 L N -0.809 120.415 121.223 0.001 0.000 2.093 66 L HA -0.144 4.203 4.340 0.012 0.000 0.208 66 L C 2.758 179.478 176.870 -0.251 0.000 1.085 66 L CA 1.685 56.438 54.840 -0.145 0.000 0.755 66 L CB -0.870 41.048 42.059 -0.236 0.000 0.904 66 L HN 0.335 nan 8.230 nan 0.000 0.435 67 T N -0.553 113.980 114.554 -0.036 0.000 2.746 67 T HA -0.194 4.163 4.350 0.012 0.000 0.267 67 T C 1.700 176.423 174.700 0.038 0.000 1.039 67 T CA 1.734 63.877 62.100 0.072 0.000 1.142 67 T CB -0.328 68.749 68.868 0.348 0.000 0.866 67 T HN 0.294 nan 8.240 nan 0.000 0.444 68 N N 1.583 120.334 118.700 0.084 0.000 2.120 68 N HA -0.052 4.695 4.740 0.012 0.000 0.188 68 N C 1.898 177.521 175.510 0.188 0.000 1.024 68 N CA 1.656 54.798 53.050 0.154 0.000 0.852 68 N CB -0.507 38.051 38.487 0.118 0.000 1.003 68 N HN 0.361 nan 8.380 nan 0.000 0.424 69 A N 0.005 122.881 122.820 0.093 0.000 1.898 69 A HA -0.037 4.290 4.320 0.012 0.000 0.216 69 A C 2.466 180.137 177.584 0.146 0.000 1.181 69 A CA 1.575 53.689 52.037 0.127 0.000 0.620 69 A CB -0.885 18.163 19.000 0.079 0.000 0.819 69 A HN 0.177 nan 8.150 nan 0.000 0.442 70 V N -0.120 119.795 119.914 0.001 0.000 2.407 70 V HA -0.242 3.885 4.120 0.012 0.000 0.248 70 V C 3.002 179.027 176.094 -0.115 0.000 1.055 70 V CA 1.858 64.043 62.300 -0.191 0.000 1.049 70 V CB -1.098 30.456 31.823 -0.447 0.000 0.662 70 V HN 0.610 nan 8.190 nan 0.000 0.455 71 A N -0.765 121.998 122.820 -0.094 0.000 2.015 71 A HA -0.168 4.158 4.320 0.012 0.000 0.219 71 A C 1.478 178.802 177.584 -0.433 0.000 1.163 71 A CA 1.542 53.435 52.037 -0.240 0.000 0.646 71 A CB -0.492 18.350 19.000 -0.262 0.000 0.806 71 A HN 0.750 nan 8.150 nan 0.000 0.448 72 H N -2.068 117.006 119.070 0.007 0.000 2.528 72 H HA 0.305 4.868 4.556 0.012 0.000 0.256 72 H C 0.966 176.308 175.328 0.024 0.000 1.204 72 H CA 0.104 56.160 56.048 0.013 0.000 0.955 72 H CB 0.494 30.264 29.762 0.012 0.000 1.817 72 H HN 0.113 nan 8.280 nan 0.000 0.579 73 V N 0.150 120.112 119.914 0.081 0.000 2.660 73 V HA -0.243 3.884 4.120 0.012 0.000 0.257 73 V C 1.355 177.496 176.094 0.078 0.000 1.088 73 V CA 2.167 64.526 62.300 0.099 0.000 1.106 73 V CB 0.006 31.855 31.823 0.042 0.000 0.686 73 V HN 0.617 nan 8.190 nan 0.000 0.481 74 D N -0.729 119.707 120.400 0.061 0.000 2.349 74 D HA 0.015 4.662 4.640 0.012 0.000 0.215 74 D C 0.449 176.780 176.300 0.052 0.000 1.016 74 D CA 0.759 54.788 54.000 0.047 0.000 0.870 74 D CB 0.313 41.133 40.800 0.033 0.000 0.917 74 D HN 0.517 nan 8.370 nan 0.000 0.524 75 D N -0.078 120.366 120.400 0.075 0.000 3.100 75 D HA 0.118 4.765 4.640 0.012 0.000 0.350 75 D C 1.444 177.770 176.300 0.044 0.000 1.310 75 D CA -0.109 53.923 54.000 0.053 0.000 0.741 75 D CB 0.101 40.936 40.800 0.058 0.000 1.248 75 D HN -0.138 nan 8.370 nan 0.000 0.527 76 M N -0.121 119.501 119.600 0.037 0.000 2.117 76 M HA -0.037 4.450 4.480 0.012 0.000 0.262 76 M C -0.810 175.476 176.300 -0.023 0.000 1.065 76 M CA 1.538 56.845 55.300 0.012 0.000 1.114 76 M CB -1.306 31.288 32.600 -0.009 0.000 1.361 76 M HN 0.100 nan 8.290 nan 0.000 0.408 77 P HA -0.143 nan 4.420 nan 0.000 0.215 77 P C 0.829 178.111 177.300 -0.030 0.000 1.157 77 P CA 1.426 64.507 63.100 -0.033 0.000 0.874 77 P CB -0.279 31.406 31.700 -0.026 0.000 0.790 78 N N -0.810 117.874 118.700 -0.028 0.000 2.216 78 N HA -0.081 4.666 4.740 0.012 0.000 0.183 78 N C 1.728 177.199 175.510 -0.066 0.000 1.017 78 N CA 0.982 54.009 53.050 -0.038 0.000 0.861 78 N CB -0.340 38.127 38.487 -0.034 0.000 0.986 78 N HN 0.056 nan 8.380 nan 0.000 0.428 79 A N 1.233 124.002 122.820 -0.086 0.000 1.972 79 A HA -0.030 4.297 4.320 0.012 0.000 0.219 79 A C 1.778 179.316 177.584 -0.076 0.000 1.169 79 A CA 1.007 52.959 52.037 -0.141 0.000 0.635 79 A CB -0.288 18.628 19.000 -0.139 0.000 0.810 79 A HN 0.193 nan 8.150 nan 0.000 0.446 80 L N -0.908 120.288 121.223 -0.045 0.000 2.818 80 L HA 0.153 4.499 4.340 0.012 0.000 0.243 80 L C 2.034 178.898 176.870 -0.012 0.000 1.185 80 L CA 0.059 54.883 54.840 -0.026 0.000 0.988 80 L CB 0.081 42.115 42.059 -0.041 0.000 1.292 80 L HN 0.314 nan 8.230 nan 0.000 0.519 81 S N 1.148 116.838 115.700 -0.016 0.000 2.368 81 S HA -0.297 4.180 4.470 0.012 0.000 0.226 81 S C 2.232 176.842 174.600 0.017 0.000 1.044 81 S CA 2.051 60.250 58.200 -0.002 0.000 1.062 81 S CB 0.073 63.270 63.200 -0.005 0.000 0.931 81 S HN 0.584 nan 8.310 nan 0.000 0.440 82 A N 0.670 123.504 122.820 0.023 0.000 1.902 82 A HA -0.049 4.278 4.320 0.012 0.000 0.217 82 A C 2.080 179.703 177.584 0.066 0.000 1.181 82 A CA 1.534 53.595 52.037 0.040 0.000 0.623 82 A CB -0.771 18.251 19.000 0.037 0.000 0.818 82 A HN 0.492 nan 8.150 nan 0.000 0.443 83 L N -0.512 120.765 121.223 0.088 0.000 2.141 83 L HA -0.045 4.302 4.340 0.012 0.000 0.209 83 L C 2.698 179.711 176.870 0.239 0.000 1.094 83 L CA 2.014 56.966 54.840 0.186 0.000 0.763 83 L CB -0.705 41.452 42.059 0.163 0.000 0.908 83 L HN 0.376 nan 8.230 nan 0.000 0.437 84 S N -1.020 114.740 115.700 0.100 0.000 2.368 84 S HA -0.168 4.309 4.470 0.012 0.000 0.224 84 S C 1.683 176.285 174.600 0.004 0.000 1.029 84 S CA 1.325 59.560 58.200 0.058 0.000 0.988 84 S CB -0.172 63.026 63.200 -0.002 0.000 0.838 84 S HN 0.487 nan 8.310 nan 0.000 0.462 85 D N 0.983 121.365 120.400 -0.030 0.000 2.117 85 D HA -0.079 4.568 4.640 0.012 0.000 0.198 85 D C 1.953 178.168 176.300 -0.141 0.000 0.982 85 D CA 0.863 54.779 54.000 -0.139 0.000 0.828 85 D CB -0.417 40.409 40.800 0.043 0.000 0.967 85 D HN 0.348 nan 8.370 nan 0.000 0.464 86 L N 0.615 121.829 121.223 -0.015 0.000 2.046 86 L HA -0.178 4.169 4.340 0.012 0.000 0.208 86 L C 1.950 178.739 176.870 -0.135 0.000 1.077 86 L CA 1.974 56.783 54.840 -0.051 0.000 0.747 86 L CB -0.659 41.377 42.059 -0.038 0.000 0.896 86 L HN 0.008 nan 8.230 nan 0.000 0.432 87 H N -0.784 118.285 119.070 -0.002 0.000 2.428 87 H HA 0.159 4.721 4.556 0.010 0.000 0.296 87 H C 2.139 177.386 175.328 -0.135 0.000 1.062 87 H CA 1.284 57.367 56.048 0.058 0.000 1.350 87 H CB -0.183 29.735 29.762 0.261 0.000 1.403 87 H HN 0.512 nan 8.280 nan 0.000 0.533 88 A N 0.270 122.972 122.820 -0.196 0.000 1.874 88 A HA -0.126 4.201 4.320 0.012 0.000 0.214 88 A C 1.509 178.811 177.584 -0.471 0.000 1.189 88 A CA 1.406 53.062 52.037 -0.635 0.000 0.615 88 A CB -0.187 18.509 19.000 -0.507 0.000 0.830 88 A HN 0.417 nan 8.150 nan 0.000 0.443 89 H N -1.170 117.811 119.070 -0.150 0.000 2.520 89 H HA 0.207 4.768 4.556 0.008 0.000 0.279 89 H C 1.673 176.940 175.328 -0.103 0.000 0.990 89 H CA 1.359 57.338 56.048 -0.114 0.000 1.288 89 H CB 0.123 29.847 29.762 -0.064 0.000 1.446 89 H HN 0.435 nan 8.280 nan 0.000 0.538 90 K N 0.020 120.414 120.400 -0.009 0.000 2.267 90 K HA 0.222 4.549 4.320 0.012 0.000 0.213 90 K C 2.217 178.772 176.600 -0.075 0.000 1.060 90 K CA 0.058 56.322 56.287 -0.038 0.000 0.935 90 K CB 0.244 32.719 32.500 -0.043 0.000 1.096 90 K HN -0.053 nan 8.250 nan 0.000 0.468 91 L N 0.685 121.838 121.223 -0.118 0.000 2.056 91 L HA -0.004 4.343 4.340 0.012 0.000 0.207 91 L C 0.172 177.029 176.870 -0.020 0.000 1.078 91 L CA 0.700 55.477 54.840 -0.104 0.000 0.749 91 L CB -0.372 41.562 42.059 -0.208 0.000 0.901 91 L HN 0.247 nan 8.230 nan 0.000 0.433 92 R N -0.232 120.228 120.500 -0.067 0.000 3.264 92 R HA -0.134 4.213 4.340 0.012 0.000 0.251 92 R C -0.760 175.641 176.300 0.167 0.000 0.971 92 R CA -0.208 55.849 56.100 -0.072 0.000 0.658 92 R CB -2.019 28.248 30.300 -0.054 0.000 1.095 92 R HN 0.086 nan 8.270 nan 0.000 0.443 93 V N 1.167 121.218 119.914 0.228 0.000 2.555 93 V HA 0.015 4.142 4.120 0.012 0.000 0.286 93 V C 1.169 177.491 176.094 0.380 0.000 1.044 93 V CA -0.256 62.090 62.300 0.076 0.000 1.026 93 V CB 1.323 33.020 31.823 -0.210 0.000 0.981 93 V HN 0.262 nan 8.190 nan 0.000 0.480 94 D N 6.678 127.285 120.400 0.345 0.000 2.458 94 D HA 0.031 4.678 4.640 0.012 0.000 0.243 94 D C -1.541 174.968 176.300 0.349 0.000 1.146 94 D CA -1.155 53.074 54.000 0.382 0.000 0.877 94 D CB 1.849 42.872 40.800 0.372 0.000 1.176 94 D HN 0.262 nan 8.370 nan 0.000 0.461 95 P HA -0.162 nan 4.420 nan 0.000 0.217 95 P C 1.379 178.856 177.300 0.295 0.000 1.148 95 P CA 0.917 64.128 63.100 0.185 0.000 0.834 95 P CB -0.145 31.509 31.700 -0.077 0.000 0.783 96 W N 1.034 122.391 121.300 0.095 0.000 2.325 96 W HA -0.233 4.435 4.660 0.012 0.000 0.299 96 W C 0.984 177.517 176.519 0.023 0.000 1.215 96 W CA 1.565 58.939 57.345 0.047 0.000 1.244 96 W CB -0.751 28.733 29.460 0.040 0.000 1.140 96 W HN 0.011 nan 8.180 nan 0.000 0.523 97 N N -0.107 118.547 118.700 -0.076 0.000 2.381 97 N HA -0.162 4.585 4.740 0.012 0.000 0.182 97 N C 1.370 176.636 175.510 -0.407 0.000 1.025 97 N CA 1.697 54.562 53.050 -0.309 0.000 0.888 97 N CB -0.873 37.472 38.487 -0.236 0.000 0.965 97 N HN 0.028 nan 8.380 nan 0.000 0.438 98 F N 1.233 121.013 119.950 -0.283 0.000 2.234 98 F HA -0.035 4.496 4.527 0.007 0.000 0.299 98 F C 2.054 177.668 175.800 -0.309 0.000 1.087 98 F CA 0.975 58.820 58.000 -0.259 0.000 1.340 98 F CB -0.081 38.778 39.000 -0.234 0.000 1.031 98 F HN -0.060 nan 8.300 nan 0.000 0.500 99 K N 0.187 120.428 120.400 -0.265 0.000 2.097 99 K HA -0.101 4.226 4.320 0.012 0.000 0.205 99 K C 1.967 178.301 176.600 -0.444 0.000 1.050 99 K CA 1.075 57.138 56.287 -0.374 0.000 0.938 99 K CB -0.285 31.858 32.500 -0.594 0.000 0.718 99 K HN 0.276 nan 8.250 nan 0.000 0.442 100 L N 0.363 121.202 121.223 -0.640 0.000 2.056 100 L HA -0.148 4.199 4.340 0.012 0.000 0.207 100 L C 2.331 179.022 176.870 -0.298 0.000 1.078 100 L CA 0.494 54.929 54.840 -0.674 0.000 0.749 100 L CB -0.398 41.119 42.059 -0.903 0.000 0.901 100 L HN 0.164 nan 8.230 nan 0.000 0.433 101 L N -0.633 120.439 121.223 -0.251 0.000 2.109 101 L HA -0.100 4.247 4.340 0.012 0.000 0.207 101 L C 2.569 179.387 176.870 -0.086 0.000 1.086 101 L CA 1.591 56.337 54.840 -0.157 0.000 0.760 101 L CB -0.436 41.505 42.059 -0.197 0.000 0.910 101 L HN 0.044 nan 8.230 nan 0.000 0.437 102 S N -1.150 114.504 115.700 -0.078 0.000 2.370 102 S HA -0.265 4.212 4.470 0.012 0.000 0.226 102 S C 1.969 176.588 174.600 0.031 0.000 1.033 102 S CA 1.390 59.580 58.200 -0.018 0.000 1.011 102 S CB -0.675 62.511 63.200 -0.025 0.000 0.852 102 S HN 0.691 nan 8.310 nan 0.000 0.457 103 H N 0.028 119.059 119.070 -0.065 0.000 2.321 103 H HA -0.113 4.450 4.556 0.012 0.000 0.300 103 H C 2.015 177.358 175.328 0.024 0.000 1.087 103 H CA 1.769 57.812 56.048 -0.007 0.000 1.319 103 H CB -0.314 29.434 29.762 -0.023 0.000 1.379 103 H HN 0.402 nan 8.280 nan 0.000 0.501 104 C N 0.727 119.969 119.300 -0.096 0.000 2.432 104 C HA -0.078 4.389 4.460 0.012 0.000 0.280 104 C C 2.850 177.761 174.990 -0.131 0.000 1.353 104 C CA 0.064 58.998 59.018 -0.140 0.000 1.766 104 C CB -0.992 26.737 27.740 -0.018 0.000 1.924 104 C HN 0.492 nan 8.230 nan 0.000 0.509 105 L N -0.008 121.175 121.223 -0.067 0.000 2.109 105 L HA 0.005 4.352 4.340 0.012 0.000 0.207 105 L C 2.232 179.084 176.870 -0.030 0.000 1.086 105 L CA 1.527 56.363 54.840 -0.007 0.000 0.760 105 L CB -1.208 40.890 42.059 0.065 0.000 0.910 105 L HN 0.173 nan 8.230 nan 0.000 0.437 106 L N -1.358 119.833 121.223 -0.054 0.000 2.056 106 L HA -0.144 4.203 4.340 0.012 0.000 0.207 106 L C 2.497 179.195 176.870 -0.287 0.000 1.078 106 L CA 1.377 56.174 54.840 -0.071 0.000 0.749 106 L CB -0.707 41.362 42.059 0.017 0.000 0.901 106 L HN 0.023 nan 8.230 nan 0.000 0.433 107 V N -1.197 118.523 119.914 -0.324 0.000 2.407 107 V HA -0.282 3.845 4.120 0.012 0.000 0.248 107 V C 2.404 178.300 176.094 -0.329 0.000 1.055 107 V CA 2.061 64.148 62.300 -0.355 0.000 1.049 107 V CB -0.880 30.737 31.823 -0.343 0.000 0.662 107 V HN 0.487 nan 8.190 nan 0.000 0.455 108 T N 0.344 114.750 114.554 -0.246 0.000 2.708 108 T HA -0.128 4.229 4.350 0.012 0.000 0.266 108 T C 1.890 176.426 174.700 -0.273 0.000 1.037 108 T CA 1.275 63.256 62.100 -0.199 0.000 1.146 108 T CB -0.296 68.495 68.868 -0.129 0.000 0.865 108 T HN 0.143 nan 8.240 nan 0.000 0.435 109 L N 1.302 122.352 121.223 -0.288 0.000 2.046 109 L HA 0.043 4.390 4.340 0.012 0.000 0.208 109 L C 2.819 179.382 176.870 -0.512 0.000 1.077 109 L CA 1.566 56.225 54.840 -0.302 0.000 0.747 109 L CB -1.528 40.466 42.059 -0.108 0.000 0.896 109 L HN 0.251 nan 8.230 nan 0.000 0.432 110 A N -0.740 121.546 122.820 -0.891 0.000 1.908 110 A HA -0.161 4.166 4.320 0.012 0.000 0.218 110 A C 2.392 179.641 177.584 -0.559 0.000 1.181 110 A CA 1.831 53.170 52.037 -1.163 0.000 0.627 110 A CB -0.840 17.417 19.000 -1.239 0.000 0.818 110 A HN 0.396 nan 8.150 nan 0.000 0.445 111 A N -2.214 120.325 122.820 -0.469 0.000 2.119 111 A HA -0.069 4.258 4.320 0.012 0.000 0.217 111 A C 1.819 179.075 177.584 -0.548 0.000 1.153 111 A CA 1.295 53.065 52.037 -0.444 0.000 0.692 111 A CB -0.567 18.163 19.000 -0.450 0.000 0.799 111 A HN 0.688 nan 8.150 nan 0.000 0.458 112 H N -1.730 117.102 119.070 -0.396 0.000 2.874 112 H HA 0.320 4.882 4.556 0.011 0.000 0.264 112 H C -0.203 174.988 175.328 -0.229 0.000 1.007 112 H CA 0.193 56.017 56.048 -0.373 0.000 1.207 112 H CB 0.513 29.830 29.762 -0.742 0.000 1.487 112 H HN 0.311 nan 8.280 nan 0.000 0.505 113 L N 3.133 124.292 121.223 -0.106 0.000 2.679 113 L HA 0.208 4.555 4.340 0.012 0.000 0.238 113 L C -1.623 175.252 176.870 0.007 0.000 1.330 113 L CA -1.386 53.441 54.840 -0.021 0.000 0.935 113 L CB 1.240 43.319 42.059 0.033 0.000 1.243 113 L HN -0.068 nan 8.230 nan 0.000 0.484 114 P HA -0.249 nan 4.420 nan 0.000 0.214 114 P C 1.468 178.798 177.300 0.051 0.000 1.163 114 P CA 1.718 64.822 63.100 0.006 0.000 0.889 114 P CB 0.457 32.143 31.700 -0.022 0.000 0.790 115 A N -0.265 122.578 122.820 0.038 0.000 1.968 115 A HA -0.150 4.177 4.320 0.012 0.000 0.217 115 A C 2.029 179.649 177.584 0.060 0.000 1.169 115 A CA 1.594 53.656 52.037 0.041 0.000 0.638 115 A CB -0.944 18.071 19.000 0.025 0.000 0.812 115 A HN 0.150 nan 8.150 nan 0.000 0.446 116 E N -1.502 118.748 120.200 0.083 0.000 2.318 116 E HA 0.121 4.478 4.350 0.012 0.000 0.193 116 E C 0.184 176.873 176.600 0.147 0.000 0.998 116 E CA -0.043 56.416 56.400 0.097 0.000 0.859 116 E CB -0.106 29.651 29.700 0.095 0.000 0.812 116 E HN 0.492 nan 8.360 nan 0.000 0.492 117 F N 2.875 122.827 119.950 0.004 0.000 2.662 117 F HA 0.072 4.605 4.527 0.011 0.000 0.365 117 F C 0.399 176.220 175.800 0.035 0.000 1.222 117 F CA -0.345 57.660 58.000 0.009 0.000 1.315 117 F CB -0.780 38.201 39.000 -0.032 0.000 1.711 117 F HN -0.185 nan 8.300 nan 0.000 0.651 118 T N 0.435 114.934 114.554 -0.092 0.000 2.816 118 T HA 0.269 4.626 4.350 0.012 0.000 0.282 118 T C -1.570 173.019 174.700 -0.185 0.000 0.993 118 T CA -1.687 60.361 62.100 -0.088 0.000 0.994 118 T CB 1.293 70.134 68.868 -0.044 0.000 1.025 118 T HN 0.065 nan 8.240 nan 0.000 0.529 119 P HA -0.036 nan 4.420 nan 0.000 0.216 119 P C 1.622 178.842 177.300 -0.134 0.000 1.150 119 P CA 1.472 64.500 63.100 -0.120 0.000 0.837 119 P CB -0.315 31.339 31.700 -0.077 0.000 0.786 120 A N -0.737 122.025 122.820 -0.097 0.000 1.898 120 A HA -0.130 4.197 4.320 0.012 0.000 0.216 120 A C 2.335 179.874 177.584 -0.076 0.000 1.181 120 A CA 1.657 53.649 52.037 -0.075 0.000 0.620 120 A CB -1.606 17.365 19.000 -0.049 0.000 0.819 120 A HN 0.043 nan 8.150 nan 0.000 0.442 121 V N -0.547 119.308 119.914 -0.098 0.000 2.453 121 V HA -0.261 3.866 4.120 0.012 0.000 0.247 121 V C 2.383 178.410 176.094 -0.112 0.000 1.048 121 V CA 2.150 64.401 62.300 -0.082 0.000 1.049 121 V CB -1.010 30.775 31.823 -0.064 0.000 0.672 121 V HN 0.863 nan 8.190 nan 0.000 0.457 122 H N 0.303 119.087 119.070 -0.477 0.000 2.319 122 H HA -0.205 4.358 4.556 0.011 0.000 0.299 122 H C 2.240 177.467 175.328 -0.168 0.000 1.092 122 H CA 1.538 57.242 56.048 -0.574 0.000 1.302 122 H CB 0.099 29.387 29.762 -0.791 0.000 1.373 122 H HN 0.421 nan 8.280 nan 0.000 0.497 123 A N 0.039 122.833 122.820 -0.044 0.000 1.877 123 A HA -0.158 4.169 4.320 0.012 0.000 0.216 123 A C 2.597 180.200 177.584 0.032 0.000 1.186 123 A CA 1.733 53.742 52.037 -0.046 0.000 0.620 123 A CB -0.770 18.178 19.000 -0.087 0.000 0.822 123 A HN 0.490 nan 8.150 nan 0.000 0.443 124 S N -0.250 115.468 115.700 0.029 0.000 2.383 124 S HA -0.053 4.424 4.470 0.012 0.000 0.227 124 S C 1.816 176.489 174.600 0.121 0.000 1.026 124 S CA 1.301 59.533 58.200 0.054 0.000 0.981 124 S CB -0.402 62.810 63.200 0.020 0.000 0.818 124 S HN 0.495 nan 8.310 nan 0.000 0.472 125 L N 0.945 122.257 121.223 0.149 0.000 2.093 125 L HA -0.139 4.207 4.340 0.012 0.000 0.208 125 L C 2.340 179.370 176.870 0.265 0.000 1.085 125 L CA 1.361 56.346 54.840 0.242 0.000 0.755 125 L CB -0.502 41.725 42.059 0.279 0.000 0.904 125 L HN 0.265 nan 8.230 nan 0.000 0.435 126 D N 0.114 120.649 120.400 0.226 0.000 2.117 126 D HA -0.189 4.458 4.640 0.012 0.000 0.197 126 D C 2.182 178.553 176.300 0.118 0.000 0.987 126 D CA 1.311 55.420 54.000 0.183 0.000 0.829 126 D CB 0.194 41.105 40.800 0.186 0.000 0.961 126 D HN 0.082 nan 8.370 nan 0.000 0.460 127 K N -0.828 119.638 120.400 0.111 0.000 2.057 127 K HA -0.124 4.203 4.320 0.012 0.000 0.207 127 K C 2.030 178.688 176.600 0.097 0.000 1.049 127 K CA 0.857 57.190 56.287 0.077 0.000 0.931 127 K CB -0.319 32.221 32.500 0.068 0.000 0.714 127 K HN 0.190 nan 8.250 nan 0.000 0.440 128 F N 1.951 121.897 119.950 -0.006 0.000 2.102 128 F HA -0.173 4.362 4.527 0.014 0.000 0.298 128 F C 1.724 177.498 175.800 -0.044 0.000 1.105 128 F CA 1.381 59.362 58.000 -0.031 0.000 1.239 128 F CB -0.322 38.658 39.000 -0.033 0.000 0.991 128 F HN -0.112 nan 8.300 nan 0.000 0.474 129 L N -0.119 121.028 121.223 -0.126 0.000 2.131 129 L HA -0.174 4.173 4.340 0.012 0.000 0.210 129 L C 2.741 179.483 176.870 -0.213 0.000 1.092 129 L CA 1.042 55.737 54.840 -0.242 0.000 0.759 129 L CB -1.138 40.903 42.059 -0.030 0.000 0.903 129 L HN 0.281 nan 8.230 nan 0.000 0.435 130 A N -0.948 121.796 122.820 -0.126 0.000 1.930 130 A HA -0.159 4.168 4.320 0.012 0.000 0.217 130 A C 2.518 179.999 177.584 -0.171 0.000 1.175 130 A CA 1.856 53.822 52.037 -0.119 0.000 0.627 130 A CB -0.466 18.496 19.000 -0.063 0.000 0.815 130 A HN 0.322 nan 8.150 nan 0.000 0.443 131 S N -0.542 115.046 115.700 -0.187 0.000 2.368 131 S HA -0.109 4.368 4.470 0.012 0.000 0.224 131 S C 1.911 176.347 174.600 -0.272 0.000 1.029 131 S CA 1.350 59.435 58.200 -0.192 0.000 0.988 131 S CB -0.341 62.776 63.200 -0.138 0.000 0.838 131 S HN 0.336 nan 8.310 nan 0.000 0.462 132 V N 1.467 121.136 119.914 -0.409 0.000 2.295 132 V HA -0.153 3.974 4.120 0.012 0.000 0.246 132 V C 2.405 178.308 176.094 -0.318 0.000 1.049 132 V CA 1.885 63.942 62.300 -0.406 0.000 1.024 132 V CB -0.869 30.617 31.823 -0.561 0.000 0.648 132 V HN 0.421 nan 8.190 nan 0.000 0.447 133 S N -0.415 115.107 115.700 -0.297 0.000 2.370 133 S HA -0.225 4.252 4.470 0.012 0.000 0.226 133 S C 2.078 176.377 174.600 -0.502 0.000 1.033 133 S CA 2.022 59.994 58.200 -0.380 0.000 1.011 133 S CB -0.470 62.590 63.200 -0.234 0.000 0.852 133 S HN 0.676 nan 8.310 nan 0.000 0.457 134 T N 2.044 116.393 114.554 -0.341 0.000 2.746 134 T HA -0.066 4.291 4.350 0.012 0.000 0.267 134 T C 1.923 176.454 174.700 -0.282 0.000 1.039 134 T CA 1.266 63.189 62.100 -0.295 0.000 1.142 134 T CB -0.396 68.355 68.868 -0.195 0.000 0.866 134 T HN 0.188 nan 8.240 nan 0.000 0.444 135 V N 1.428 121.195 119.914 -0.246 0.000 2.358 135 V HA -0.066 4.061 4.120 0.012 0.000 0.246 135 V C 2.416 178.384 176.094 -0.211 0.000 1.047 135 V CA 1.330 63.516 62.300 -0.190 0.000 1.035 135 V CB -0.582 31.147 31.823 -0.156 0.000 0.658 135 V HN 0.459 nan 8.190 nan 0.000 0.452 136 L N 0.626 121.666 121.223 -0.303 0.000 2.362 136 L HA -0.083 4.264 4.340 0.012 0.000 0.219 136 L C 2.157 178.825 176.870 -0.337 0.000 1.134 136 L CA 1.809 56.465 54.840 -0.306 0.000 0.807 136 L CB -0.611 41.212 42.059 -0.393 0.000 0.927 136 L HN 0.603 nan 8.230 nan 0.000 0.447 137 T N -5.669 108.563 114.554 -0.536 0.000 3.085 137 T HA 0.043 4.400 4.350 0.012 0.000 0.264 137 T C 1.657 176.156 174.700 -0.335 0.000 1.019 137 T CA 0.352 62.033 62.100 -0.699 0.000 0.910 137 T CB 0.218 68.416 68.868 -1.117 0.000 1.059 137 T HN 0.263 nan 8.240 nan 0.000 0.542 138 S N 1.983 117.577 115.700 -0.178 0.000 2.447 138 S HA 0.016 4.493 4.470 0.012 0.000 0.233 138 S C 1.533 176.137 174.600 0.008 0.000 1.006 138 S CA 0.286 58.433 58.200 -0.089 0.000 0.957 138 S CB -0.447 62.703 63.200 -0.084 0.000 0.773 138 S HN 0.579 nan 8.310 nan 0.000 0.507 139 K N -0.394 120.048 120.400 0.070 0.000 2.397 139 K HA 0.259 4.586 4.320 0.012 0.000 0.202 139 K C 0.360 177.059 176.600 0.165 0.000 1.022 139 K CA -0.250 56.090 56.287 0.090 0.000 1.141 139 K CB -0.025 32.482 32.500 0.013 0.000 0.857 139 K HN 0.239 nan 8.250 nan 0.000 0.514 140 Y N 2.032 122.308 120.300 -0.039 0.000 2.315 140 Y HA -0.188 4.366 4.550 0.007 0.000 0.288 140 Y C 0.989 176.916 175.900 0.045 0.000 1.154 140 Y CA 0.879 58.979 58.100 0.000 0.000 1.229 140 Y CB 0.012 38.468 38.460 -0.006 0.000 0.980 140 Y HN 0.152 nan 8.280 nan 0.000 0.540 141 R N 0.000 120.610 120.500 0.183 0.000 2.786 141 R HA 0.000 4.347 4.340 0.012 0.000 0.208 141 R CA 0.000 56.171 56.100 0.118 0.000 0.921 141 R CB 0.000 30.364 30.300 0.107 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535