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 3ljf_1_D DATA FIRST_RESID 1 DATA SEQUENCE AFELPSLPYA IDALEPHISK ETLEFHHGKH HNTYVVKLNG LIPGTKFENK DATA SEQUENCE SLEEIVCSSD GGVFNNAAQI WNHTFYWNSL SPNGGGAPTG AVADAINAKW DATA SEQUENCE GSFDAFKEAL NDKAVNNFGS SWTWLVKLAD GSLDIVNTSN AATPLTDDGV DATA SEQUENCE TPILTVDLWE HAYYIDYRNV RPDYLKGFWS LVNWEFANAN FA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.315 177.584 -0.449 0.000 1.274 1 A CA 0.000 51.926 52.037 -0.185 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 F N 0.275 120.242 119.950 0.028 0.000 2.703 2 F HA 0.550 5.111 4.527 0.057 0.000 0.308 2 F C -0.648 175.159 175.800 0.011 0.000 1.126 2 F CA -0.372 57.647 58.000 0.031 0.000 0.959 2 F CB 1.994 41.020 39.000 0.044 0.000 1.297 2 F HN 0.543 nan 8.300 nan 0.000 0.441 3 E N 1.481 121.817 120.200 0.227 0.000 2.359 3 E HA 0.482 4.866 4.350 0.056 0.000 0.266 3 E C -1.651 174.975 176.600 0.044 0.000 0.920 3 E CA -1.348 55.108 56.400 0.093 0.000 0.788 3 E CB 3.127 32.858 29.700 0.052 0.000 1.279 3 E HN 0.438 nan 8.360 nan 0.000 0.438 4 L N 2.763 123.962 121.223 -0.041 0.000 2.361 4 L HA 0.275 4.649 4.340 0.056 0.000 0.278 4 L C -2.441 174.394 176.870 -0.058 0.000 1.113 4 L CA -1.224 53.524 54.840 -0.153 0.000 0.849 4 L CB -0.051 41.871 42.059 -0.229 0.000 1.155 4 L HN 0.232 nan 8.230 nan 0.000 0.452 5 P HA 0.162 nan 4.420 nan 0.000 0.269 5 P C -0.589 176.750 177.300 0.066 0.000 1.215 5 P CA -0.172 62.957 63.100 0.048 0.000 0.780 5 P CB 0.517 32.278 31.700 0.102 0.000 0.898 6 S N 1.108 116.799 115.700 -0.016 0.000 2.579 6 S HA 0.134 4.637 4.470 0.056 0.000 0.275 6 S C 0.212 174.640 174.600 -0.287 0.000 1.345 6 S CA -0.369 57.775 58.200 -0.094 0.000 1.031 6 S CB -0.007 63.127 63.200 -0.111 0.000 0.892 6 S HN 0.290 nan 8.310 nan 0.000 0.529 7 L N 4.047 124.934 121.223 -0.560 0.000 2.453 7 L HA 0.268 4.641 4.340 0.056 0.000 0.272 7 L C -1.548 174.893 176.870 -0.714 0.000 1.182 7 L CA -1.443 52.880 54.840 -0.862 0.000 0.858 7 L CB 0.115 41.548 42.059 -1.044 0.000 1.120 7 L HN 0.435 nan 8.230 nan 0.000 0.474 8 P HA -0.009 nan 4.420 nan 0.000 0.239 8 P C -1.611 175.319 177.300 -0.617 0.000 1.184 8 P CA 0.906 63.597 63.100 -0.682 0.000 0.760 8 P CB -0.101 31.268 31.700 -0.553 0.000 0.884 9 Y N -3.967 116.233 120.300 -0.167 0.000 2.689 9 Y HA 0.711 5.294 4.550 0.056 0.000 0.333 9 Y C -0.170 175.643 175.900 -0.145 0.000 1.208 9 Y CA -3.027 54.994 58.100 -0.130 0.000 1.055 9 Y CB 0.005 38.398 38.460 -0.111 0.000 1.304 9 Y HN -0.220 nan 8.280 nan 0.000 0.455 10 A N 1.696 124.581 122.820 0.107 0.000 2.492 10 A HA 0.306 4.659 4.320 0.056 0.000 0.236 10 A C 1.368 178.988 177.584 0.061 0.000 1.078 10 A CA 0.137 52.194 52.037 0.034 0.000 0.773 10 A CB -0.334 18.679 19.000 0.022 0.000 1.023 10 A HN 0.992 nan 8.150 nan 0.000 0.504 11 I N -1.120 119.451 120.570 0.002 0.000 2.614 11 I HA -0.111 4.092 4.170 0.056 0.000 0.258 11 I C 0.627 176.756 176.117 0.019 0.000 1.189 11 I CA 1.899 63.199 61.300 -0.000 0.000 1.462 11 I CB -0.853 37.134 38.000 -0.021 0.000 1.092 11 I HN 0.662 nan 8.210 nan 0.000 0.442 12 D N 1.456 121.863 120.400 0.012 0.000 2.395 12 D HA 0.193 4.867 4.640 0.056 0.000 0.213 12 D C 1.679 177.972 176.300 -0.011 0.000 1.110 12 D CA 0.412 54.413 54.000 0.002 0.000 0.835 12 D CB 0.252 41.050 40.800 -0.004 0.000 0.965 12 D HN 0.292 nan 8.370 nan 0.000 0.505 13 A N 0.496 123.311 122.820 -0.008 0.000 2.121 13 A HA 0.061 4.414 4.320 0.056 0.000 0.218 13 A C 1.941 179.453 177.584 -0.121 0.000 1.154 13 A CA 0.577 52.584 52.037 -0.049 0.000 0.679 13 A CB -0.472 18.520 19.000 -0.014 0.000 0.795 13 A HN 0.340 nan 8.150 nan 0.000 0.458 14 L N -0.340 120.810 121.223 -0.122 0.000 2.640 14 L HA 0.130 4.503 4.340 0.056 0.000 0.230 14 L C 0.073 176.942 176.870 -0.001 0.000 1.123 14 L CA -0.335 54.446 54.840 -0.098 0.000 0.900 14 L CB -0.169 41.821 42.059 -0.116 0.000 1.146 14 L HN 0.229 nan 8.230 nan 0.000 0.484 15 E N 2.370 122.550 120.200 -0.032 0.000 2.415 15 E HA 0.015 4.399 4.350 0.056 0.000 0.262 15 E C -1.510 174.984 176.600 -0.177 0.000 1.038 15 E CA -0.893 55.464 56.400 -0.072 0.000 0.921 15 E CB 0.727 30.395 29.700 -0.054 0.000 0.950 15 E HN 0.047 nan 8.360 nan 0.000 0.438 16 P HA 0.072 nan 4.420 nan 0.000 0.261 16 P C 0.452 177.592 177.300 -0.266 0.000 1.352 16 P CA 0.317 63.254 63.100 -0.271 0.000 0.891 16 P CB 0.318 31.870 31.700 -0.248 0.000 1.383 17 H N 0.369 119.495 119.070 0.094 0.000 2.372 17 H HA 0.210 4.798 4.556 0.054 0.000 0.301 17 H C 0.978 176.473 175.328 0.278 0.000 1.065 17 H CA 0.849 57.009 56.048 0.188 0.000 1.364 17 H CB 0.438 30.261 29.762 0.102 0.000 1.406 17 H HN 0.217 nan 8.280 nan 0.000 0.521 18 I N 1.713 122.448 120.570 0.275 0.000 2.500 18 I HA 0.059 4.262 4.170 0.056 0.000 0.286 18 I C -0.000 176.213 176.117 0.161 0.000 1.063 18 I CA -0.664 60.810 61.300 0.290 0.000 1.062 18 I CB 2.006 40.215 38.000 0.348 0.000 1.223 18 I HN 0.042 nan 8.210 nan 0.000 0.435 19 S N 4.756 120.530 115.700 0.125 0.000 2.573 19 S HA 0.063 4.566 4.470 0.056 0.000 0.277 19 S C 1.183 175.846 174.600 0.104 0.000 1.346 19 S CA -0.310 57.937 58.200 0.077 0.000 1.034 19 S CB 1.268 64.494 63.200 0.043 0.000 0.879 19 S HN 0.843 nan 8.310 nan 0.000 0.528 20 K N 1.211 121.651 120.400 0.067 0.000 2.152 20 K HA -0.209 4.145 4.320 0.056 0.000 0.206 20 K C 1.968 178.626 176.600 0.097 0.000 1.048 20 K CA 1.884 58.209 56.287 0.063 0.000 0.933 20 K CB -0.260 32.259 32.500 0.032 0.000 0.721 20 K HN 0.842 nan 8.250 nan 0.000 0.447 21 E N -0.239 120.036 120.200 0.125 0.000 2.072 21 E HA -0.129 4.254 4.350 0.056 0.000 0.190 21 E C 1.479 178.274 176.600 0.325 0.000 0.982 21 E CA 1.523 58.047 56.400 0.208 0.000 0.803 21 E CB 0.004 29.830 29.700 0.210 0.000 0.755 21 E HN 0.353 nan 8.360 nan 0.000 0.453 22 T N 1.620 116.339 114.554 0.275 0.000 2.759 22 T HA -0.125 4.259 4.350 0.056 0.000 0.269 22 T C 1.804 176.754 174.700 0.416 0.000 1.042 22 T CA 0.929 63.237 62.100 0.347 0.000 1.140 22 T CB -0.086 68.971 68.868 0.315 0.000 0.864 22 T HN 0.171 nan 8.240 nan 0.000 0.455 23 L N 0.521 121.918 121.223 0.290 0.000 2.072 23 L HA -0.056 4.318 4.340 0.056 0.000 0.205 23 L C 2.695 179.650 176.870 0.142 0.000 1.079 23 L CA 1.370 56.320 54.840 0.183 0.000 0.752 23 L CB -0.558 41.528 42.059 0.045 0.000 0.906 23 L HN 0.369 nan 8.230 nan 0.000 0.436 24 E N -0.104 120.157 120.200 0.100 0.000 2.051 24 E HA -0.220 4.164 4.350 0.056 0.000 0.192 24 E C 2.124 178.675 176.600 -0.082 0.000 0.991 24 E CA 1.429 57.805 56.400 -0.040 0.000 0.799 24 E CB -0.165 29.450 29.700 -0.141 0.000 0.748 24 E HN 0.352 nan 8.360 nan 0.000 0.449 25 F N 0.123 120.159 119.950 0.142 0.000 2.128 25 F HA -0.101 4.463 4.527 0.061 0.000 0.295 25 F C 2.444 178.429 175.800 0.308 0.000 1.100 25 F CA 1.494 59.592 58.000 0.162 0.000 1.260 25 F CB -0.523 38.574 39.000 0.162 0.000 1.009 25 F HN 0.117 nan 8.300 nan 0.000 0.476 26 H N -1.757 117.590 119.070 0.462 0.000 2.293 26 H HA -0.216 4.376 4.556 0.059 0.000 0.300 26 H C 2.477 178.130 175.328 0.541 0.000 1.082 26 H CA 1.771 58.116 56.048 0.495 0.000 1.308 26 H CB -0.082 30.088 29.762 0.681 0.000 1.375 26 H HN 0.244 nan 8.280 nan 0.000 0.495 27 H N -0.569 118.706 119.070 0.341 0.000 2.329 27 H HA -0.022 4.567 4.556 0.055 0.000 0.306 27 H C 2.299 177.667 175.328 0.067 0.000 1.062 27 H CA 1.123 57.238 56.048 0.111 0.000 1.364 27 H CB -0.209 29.207 29.762 -0.576 0.000 1.409 27 H HN 0.472 nan 8.280 nan 0.000 0.519 28 G N 0.324 109.061 108.800 -0.105 0.000 2.432 28 G HA2 -0.203 3.790 3.960 0.056 0.000 0.219 28 G HA3 -0.203 3.790 3.960 0.056 0.000 0.219 28 G C 1.698 176.480 174.900 -0.197 0.000 1.135 28 G CA 0.796 45.772 45.100 -0.208 0.000 0.767 28 G HN 0.325 nan 8.290 nan 0.000 0.550 29 K N -1.564 118.767 120.400 -0.115 0.000 2.309 29 K HA 0.247 4.601 4.320 0.056 0.000 0.210 29 K C 2.223 178.709 176.600 -0.190 0.000 1.114 29 K CA -0.123 56.067 56.287 -0.161 0.000 0.912 29 K CB -0.083 32.318 32.500 -0.166 0.000 1.198 29 K HN 0.130 nan 8.250 nan 0.000 0.471 30 H N -0.139 118.861 119.070 -0.118 0.000 2.290 30 H HA -0.167 4.424 4.556 0.058 0.000 0.298 30 H C 2.078 177.225 175.328 -0.302 0.000 1.087 30 H CA 2.110 57.973 56.048 -0.309 0.000 1.291 30 H CB -0.181 29.345 29.762 -0.393 0.000 1.369 30 H HN 0.365 nan 8.280 nan 0.000 0.492 31 H N 0.361 119.408 119.070 -0.039 0.000 2.321 31 H HA -0.153 4.437 4.556 0.057 0.000 0.300 31 H C 2.409 177.716 175.328 -0.035 0.000 1.087 31 H CA 1.091 57.147 56.048 0.014 0.000 1.319 31 H CB 0.242 30.120 29.762 0.193 0.000 1.379 31 H HN 0.197 nan 8.280 nan 0.000 0.501 32 N N -0.398 118.257 118.700 -0.075 0.000 2.149 32 N HA -0.136 4.638 4.740 0.056 0.000 0.188 32 N C 1.714 177.153 175.510 -0.120 0.000 1.019 32 N CA 2.014 54.971 53.050 -0.154 0.000 0.857 32 N CB -0.221 38.148 38.487 -0.198 0.000 0.997 32 N HN 0.250 nan 8.380 nan 0.000 0.426 33 T N -0.555 113.882 114.554 -0.195 0.000 2.708 33 T HA -0.112 4.272 4.350 0.056 0.000 0.266 33 T C 1.267 175.873 174.700 -0.157 0.000 1.037 33 T CA 1.278 63.239 62.100 -0.232 0.000 1.146 33 T CB -0.511 68.123 68.868 -0.391 0.000 0.865 33 T HN 0.251 nan 8.240 nan 0.000 0.435 34 Y N 1.311 121.594 120.300 -0.028 0.000 2.165 34 Y HA -0.128 4.454 4.550 0.054 0.000 0.286 34 Y C 2.608 178.502 175.900 -0.010 0.000 1.155 34 Y CA 0.062 58.156 58.100 -0.010 0.000 1.164 34 Y CB -1.311 37.156 38.460 0.013 0.000 0.978 34 Y HN 0.013 nan 8.280 nan 0.000 0.513 35 V N -0.095 119.906 119.914 0.144 0.000 2.261 35 V HA -0.279 3.874 4.120 0.056 0.000 0.246 35 V C 2.532 178.670 176.094 0.075 0.000 1.047 35 V CA 1.913 64.262 62.300 0.081 0.000 1.015 35 V CB -1.279 30.562 31.823 0.029 0.000 0.642 35 V HN 0.443 nan 8.190 nan 0.000 0.446 36 V N -1.005 118.928 119.914 0.032 0.000 2.594 36 V HA -0.231 3.923 4.120 0.056 0.000 0.253 36 V C 2.211 178.329 176.094 0.040 0.000 1.069 36 V CA 2.130 64.446 62.300 0.028 0.000 1.082 36 V CB -0.799 31.017 31.823 -0.010 0.000 0.680 36 V HN 0.539 nan 8.190 nan 0.000 0.469 37 K N -0.092 120.334 120.400 0.043 0.000 2.167 37 K HA 0.085 4.439 4.320 0.056 0.000 0.203 37 K C 2.049 178.690 176.600 0.069 0.000 1.052 37 K CA 1.409 57.728 56.287 0.052 0.000 0.956 37 K CB -0.263 32.274 32.500 0.062 0.000 0.735 37 K HN 0.495 nan 8.250 nan 0.000 0.451 38 L N 1.537 122.806 121.223 0.077 0.000 2.109 38 L HA -0.061 4.312 4.340 0.056 0.000 0.207 38 L C 1.384 178.330 176.870 0.127 0.000 1.086 38 L CA 1.663 56.543 54.840 0.067 0.000 0.760 38 L CB -0.335 41.726 42.059 0.003 0.000 0.910 38 L HN 0.074 nan 8.230 nan 0.000 0.437 39 N N 0.014 118.803 118.700 0.147 0.000 2.381 39 N HA -0.044 4.729 4.740 0.056 0.000 0.182 39 N C 1.637 177.210 175.510 0.105 0.000 1.025 39 N CA 1.162 54.306 53.050 0.158 0.000 0.888 39 N CB -0.286 38.281 38.487 0.134 0.000 0.965 39 N HN 0.531 nan 8.380 nan 0.000 0.438 40 G N -0.888 107.962 108.800 0.083 0.000 2.838 40 G HA2 0.080 4.074 3.960 0.056 0.000 0.210 40 G HA3 0.080 4.074 3.960 0.056 0.000 0.210 40 G C 1.377 176.322 174.900 0.074 0.000 1.153 40 G CA -0.073 45.066 45.100 0.066 0.000 0.778 40 G HN 0.207 nan 8.290 nan 0.000 0.539 41 L N 0.413 121.689 121.223 0.087 0.000 2.515 41 L HA 0.310 4.683 4.340 0.056 0.000 0.223 41 L C 2.343 179.292 176.870 0.131 0.000 1.079 41 L CA 0.171 55.068 54.840 0.095 0.000 0.857 41 L CB 0.183 42.288 42.059 0.078 0.000 1.050 41 L HN 0.337 nan 8.230 nan 0.000 0.476 42 I N -3.400 117.260 120.570 0.150 0.000 3.427 42 I HA 0.181 4.384 4.170 0.056 0.000 0.288 42 I C -1.597 174.614 176.117 0.156 0.000 1.249 42 I CA -0.704 60.718 61.300 0.203 0.000 1.421 42 I CB -1.289 36.861 38.000 0.250 0.000 1.086 42 I HN -0.024 nan 8.210 nan 0.000 0.448 43 P HA 0.079 nan 4.420 nan 0.000 0.262 43 P C 0.756 178.100 177.300 0.074 0.000 1.182 43 P CA 1.180 64.328 63.100 0.079 0.000 0.761 43 P CB 0.257 31.992 31.700 0.059 0.000 0.795 44 G N 2.133 110.968 108.800 0.059 0.000 2.372 44 G HA2 -0.116 3.877 3.960 0.056 0.000 0.297 44 G HA3 -0.116 3.877 3.960 0.056 0.000 0.297 44 G C 0.059 174.989 174.900 0.051 0.000 1.005 44 G CA 0.358 45.485 45.100 0.044 0.000 1.173 44 G HN 0.835 nan 8.290 nan 0.000 0.511 45 T N -3.813 110.779 114.554 0.062 0.000 2.843 45 T HA 0.676 5.059 4.350 0.056 0.000 0.302 45 T C 0.992 175.675 174.700 -0.028 0.000 1.232 45 T CA 0.075 62.206 62.100 0.052 0.000 1.009 45 T CB 1.717 70.688 68.868 0.172 0.000 1.254 45 T HN 0.386 nan 8.240 nan 0.000 0.504 46 K N 0.392 120.672 120.400 -0.200 0.000 2.144 46 K HA -0.108 4.245 4.320 0.056 0.000 0.209 46 K C 1.175 177.598 176.600 -0.295 0.000 1.047 46 K CA 2.006 58.082 56.287 -0.351 0.000 0.927 46 K CB -1.001 31.107 32.500 -0.654 0.000 0.716 46 K HN 0.644 nan 8.250 nan 0.000 0.454 47 F N 0.833 120.822 119.950 0.065 0.000 2.558 47 F HA 0.124 4.685 4.527 0.057 0.000 0.298 47 F C 2.084 177.944 175.800 0.099 0.000 1.119 47 F CA 0.894 58.948 58.000 0.090 0.000 1.451 47 F CB -0.568 38.498 39.000 0.111 0.000 1.091 47 F HN 0.251 nan 8.300 nan 0.000 0.563 48 E N 0.918 121.250 120.200 0.220 0.000 2.233 48 E HA -0.257 4.127 4.350 0.056 0.000 0.199 48 E C 1.438 178.089 176.600 0.085 0.000 1.004 48 E CA 1.832 58.315 56.400 0.138 0.000 0.819 48 E CB -0.357 29.392 29.700 0.082 0.000 0.738 48 E HN 0.558 nan 8.360 nan 0.000 0.478 49 N N -0.842 117.909 118.700 0.086 0.000 2.322 49 N HA 0.001 4.775 4.740 0.056 0.000 0.181 49 N C -0.292 175.271 175.510 0.088 0.000 1.088 49 N CA -0.351 52.732 53.050 0.055 0.000 0.885 49 N CB 0.372 38.879 38.487 0.033 0.000 1.013 49 N HN -0.082 nan 8.380 nan 0.000 0.472 50 K N 1.699 122.196 120.400 0.161 0.000 2.276 50 K HA 0.075 4.428 4.320 0.056 0.000 0.259 50 K C 0.565 177.314 176.600 0.248 0.000 1.001 50 K CA 0.036 56.445 56.287 0.203 0.000 0.927 50 K CB 0.777 33.452 32.500 0.292 0.000 0.969 50 K HN 0.067 nan 8.250 nan 0.000 0.490 51 S N 0.498 116.336 115.700 0.231 0.000 2.669 51 S HA 0.121 4.624 4.470 0.056 0.000 0.270 51 S C 1.252 176.059 174.600 0.345 0.000 1.225 51 S CA -0.749 57.622 58.200 0.286 0.000 0.991 51 S CB 0.739 64.055 63.200 0.194 0.000 0.987 51 S HN 0.490 nan 8.310 nan 0.000 0.552 52 L N 1.249 122.703 121.223 0.386 0.000 1.971 52 L HA -0.099 4.275 4.340 0.056 0.000 0.215 52 L C 2.526 179.420 176.870 0.039 0.000 1.072 52 L CA 2.039 56.928 54.840 0.083 0.000 0.758 52 L CB -1.391 40.691 42.059 0.039 0.000 0.889 52 L HN 0.916 nan 8.230 nan 0.000 0.433 53 E N -0.717 119.529 120.200 0.078 0.000 2.118 53 E HA -0.261 4.122 4.350 0.056 0.000 0.195 53 E C 2.056 178.635 176.600 -0.037 0.000 0.992 53 E CA 1.472 57.836 56.400 -0.059 0.000 0.804 53 E CB -0.155 29.524 29.700 -0.034 0.000 0.741 53 E HN 0.644 nan 8.360 nan 0.000 0.458 54 E N 0.539 120.771 120.200 0.052 0.000 2.110 54 E HA -0.169 4.215 4.350 0.056 0.000 0.193 54 E C 2.121 178.788 176.600 0.110 0.000 0.988 54 E CA 0.779 57.227 56.400 0.079 0.000 0.804 54 E CB -0.034 29.738 29.700 0.121 0.000 0.745 54 E HN 0.260 nan 8.360 nan 0.000 0.458 55 I N 0.678 121.315 120.570 0.111 0.000 2.163 55 I HA -0.237 3.967 4.170 0.056 0.000 0.240 55 I C 2.600 178.710 176.117 -0.011 0.000 1.081 55 I CA 0.895 62.236 61.300 0.069 0.000 1.353 55 I CB -0.477 37.495 38.000 -0.048 0.000 1.054 55 I HN 0.084 nan 8.210 nan 0.000 0.407 56 V N -1.400 118.472 119.914 -0.070 0.000 2.392 56 V HA -0.292 3.861 4.120 0.056 0.000 0.249 56 V C 2.155 178.307 176.094 0.097 0.000 1.059 56 V CA 1.815 64.083 62.300 -0.054 0.000 1.051 56 V CB -1.483 30.197 31.823 -0.238 0.000 0.658 56 V HN 0.538 nan 8.190 nan 0.000 0.455 57 C N 1.373 120.677 119.300 0.006 0.000 2.562 57 C HA 0.240 4.733 4.460 0.056 0.000 0.266 57 C C 2.328 177.340 174.990 0.037 0.000 1.382 57 C CA 0.712 59.727 59.018 -0.005 0.000 1.742 57 C CB -1.388 26.316 27.740 -0.059 0.000 1.812 57 C HN 0.833 nan 8.230 nan 0.000 0.559 58 S N -0.128 115.637 115.700 0.109 0.000 2.741 58 S HA 0.293 4.797 4.470 0.056 0.000 0.247 58 S C 0.073 174.834 174.600 0.269 0.000 1.050 58 S CA -0.284 58.019 58.200 0.172 0.000 1.025 58 S CB -0.173 63.161 63.200 0.223 0.000 0.897 58 S HN 0.503 nan 8.310 nan 0.000 0.508 59 S N 0.308 116.116 115.700 0.179 0.000 2.667 59 S HA 0.819 5.323 4.470 0.056 0.000 0.292 59 S C -1.304 173.355 174.600 0.098 0.000 1.126 59 S CA -0.652 57.644 58.200 0.160 0.000 0.881 59 S CB 1.799 64.973 63.200 -0.044 0.000 1.132 59 S HN 0.255 nan 8.310 nan 0.000 0.492 60 D N -1.366 119.105 120.400 0.119 0.000 2.636 60 D HA 0.663 5.336 4.640 0.056 0.000 0.275 60 D C 1.026 177.413 176.300 0.145 0.000 1.130 60 D CA 0.697 54.733 54.000 0.059 0.000 1.031 60 D CB 1.258 42.089 40.800 0.050 0.000 1.451 60 D HN 0.915 nan 8.370 nan 0.000 0.505 61 G N 0.131 109.005 108.800 0.124 0.000 2.629 61 G HA2 -0.315 3.678 3.960 0.056 0.000 0.335 61 G HA3 -0.315 3.678 3.960 0.056 0.000 0.335 61 G C 1.127 176.124 174.900 0.162 0.000 1.347 61 G CA 1.187 46.370 45.100 0.138 0.000 0.979 61 G HN 0.865 nan 8.290 nan 0.000 0.534 62 G N -1.291 107.580 108.800 0.120 0.000 2.450 62 G HA2 0.028 4.022 3.960 0.056 0.000 0.220 62 G HA3 0.028 4.022 3.960 0.056 0.000 0.220 62 G C 1.817 176.751 174.900 0.056 0.000 1.130 62 G CA 2.165 47.326 45.100 0.101 0.000 0.760 62 G HN 1.020 nan 8.290 nan 0.000 0.557 63 V N 0.111 120.038 119.914 0.021 0.000 2.323 63 V HA -0.059 4.095 4.120 0.056 0.000 0.244 63 V C 2.259 178.279 176.094 -0.123 0.000 1.041 63 V CA 1.612 63.849 62.300 -0.104 0.000 1.025 63 V CB -0.591 31.059 31.823 -0.288 0.000 0.656 63 V HN 0.383 nan 8.190 nan 0.000 0.451 64 F N 1.950 121.816 119.950 -0.140 0.000 2.069 64 F HA -0.217 4.343 4.527 0.055 0.000 0.298 64 F C 2.308 178.070 175.800 -0.063 0.000 1.113 64 F CA 2.071 60.003 58.000 -0.114 0.000 1.214 64 F CB -0.520 38.439 39.000 -0.069 0.000 0.978 64 F HN 0.174 nan 8.300 nan 0.000 0.474 65 N N 1.009 119.654 118.700 -0.091 0.000 2.036 65 N HA -0.238 4.536 4.740 0.056 0.000 0.195 65 N C 1.612 177.010 175.510 -0.187 0.000 1.037 65 N CA 1.813 54.813 53.050 -0.083 0.000 0.855 65 N CB -0.829 37.737 38.487 0.132 0.000 1.033 65 N HN 0.431 nan 8.380 nan 0.000 0.423 66 N N 0.549 119.192 118.700 -0.094 0.000 2.135 66 N HA -0.023 4.750 4.740 0.056 0.000 0.186 66 N C 1.663 177.055 175.510 -0.196 0.000 1.027 66 N CA 1.119 54.136 53.050 -0.055 0.000 0.849 66 N CB -0.232 38.294 38.487 0.065 0.000 1.002 66 N HN 0.223 nan 8.380 nan 0.000 0.425 67 A N 1.442 124.100 122.820 -0.270 0.000 1.902 67 A HA 0.022 4.376 4.320 0.056 0.000 0.217 67 A C 2.423 179.817 177.584 -0.317 0.000 1.181 67 A CA 1.831 53.682 52.037 -0.309 0.000 0.623 67 A CB -0.774 18.027 19.000 -0.331 0.000 0.818 67 A HN 0.319 nan 8.150 nan 0.000 0.443 68 A N -1.082 121.418 122.820 -0.534 0.000 1.883 68 A HA -0.214 4.140 4.320 0.056 0.000 0.217 68 A C 2.125 179.528 177.584 -0.303 0.000 1.186 68 A CA 1.753 53.467 52.037 -0.539 0.000 0.624 68 A CB -0.517 17.840 19.000 -1.072 0.000 0.822 68 A HN 0.497 nan 8.150 nan 0.000 0.444 69 Q N -0.420 119.146 119.800 -0.390 0.000 2.167 69 Q HA -0.075 4.299 4.340 0.056 0.000 0.202 69 Q C 2.125 178.036 176.000 -0.148 0.000 0.970 69 Q CA 1.230 56.785 55.803 -0.412 0.000 0.855 69 Q CB -0.410 27.595 28.738 -1.222 0.000 0.911 69 Q HN 0.798 nan 8.270 nan 0.000 0.438 70 I N -1.016 119.500 120.570 -0.090 0.000 2.226 70 I HA -0.254 3.950 4.170 0.056 0.000 0.245 70 I C 2.180 178.415 176.117 0.196 0.000 1.100 70 I CA 1.135 62.537 61.300 0.171 0.000 1.374 70 I CB -0.331 37.717 38.000 0.081 0.000 1.057 70 I HN 0.252 nan 8.210 nan 0.000 0.413 71 W N 2.374 123.628 121.300 -0.077 0.000 2.379 71 W HA -0.186 4.506 4.660 0.054 0.000 0.307 71 W C 2.414 178.888 176.519 -0.074 0.000 1.200 71 W CA 1.511 58.826 57.345 -0.050 0.000 1.297 71 W CB -0.216 29.163 29.460 -0.134 0.000 1.140 71 W HN 0.070 nan 8.180 nan 0.000 0.507 72 N N -0.490 118.198 118.700 -0.019 0.000 2.104 72 N HA -0.216 4.558 4.740 0.056 0.000 0.190 72 N C 1.287 176.451 175.510 -0.577 0.000 1.024 72 N CA 2.119 54.890 53.050 -0.465 0.000 0.853 72 N CB -1.103 36.664 38.487 -1.200 0.000 1.008 72 N HN 0.337 nan 8.380 nan 0.000 0.424 73 H N -0.247 118.591 119.070 -0.386 0.000 2.389 73 H HA 0.064 4.653 4.556 0.055 0.000 0.299 73 H C 1.916 176.931 175.328 -0.522 0.000 1.081 73 H CA 1.509 57.222 56.048 -0.557 0.000 1.345 73 H CB -0.362 28.792 29.762 -1.014 0.000 1.393 73 H HN 0.151 nan 8.280 nan 0.000 0.520 74 T N 0.273 114.763 114.554 -0.107 0.000 2.788 74 T HA -0.165 4.218 4.350 0.056 0.000 0.268 74 T C 1.686 176.321 174.700 -0.108 0.000 1.044 74 T CA 1.162 63.323 62.100 0.101 0.000 1.139 74 T CB -0.420 68.511 68.868 0.105 0.000 0.867 74 T HN 0.232 nan 8.240 nan 0.000 0.454 75 F N 0.564 120.248 119.950 -0.442 0.000 2.186 75 F HA -0.041 4.518 4.527 0.054 0.000 0.299 75 F C 2.089 177.773 175.800 -0.192 0.000 1.090 75 F CA 0.731 58.522 58.000 -0.348 0.000 1.307 75 F CB -0.332 38.349 39.000 -0.531 0.000 1.019 75 F HN 0.173 nan 8.300 nan 0.000 0.489 76 Y N -0.665 119.490 120.300 -0.242 0.000 2.133 76 Y HA -0.235 4.349 4.550 0.057 0.000 0.287 76 Y C 2.013 177.717 175.900 -0.326 0.000 1.134 76 Y CA 1.683 59.599 58.100 -0.307 0.000 1.133 76 Y CB -1.230 36.956 38.460 -0.457 0.000 0.987 76 Y HN 0.135 nan 8.280 nan 0.000 0.502 77 W N 0.827 122.028 121.300 -0.165 0.000 2.325 77 W HA -0.252 4.441 4.660 0.055 0.000 0.299 77 W C 2.173 178.504 176.519 -0.312 0.000 1.215 77 W CA 1.341 58.544 57.345 -0.238 0.000 1.244 77 W CB -0.661 28.708 29.460 -0.153 0.000 1.140 77 W HN 0.140 nan 8.180 nan 0.000 0.523 78 N N -0.452 118.012 118.700 -0.393 0.000 2.331 78 N HA -0.114 4.660 4.740 0.056 0.000 0.180 78 N C 1.458 176.445 175.510 -0.872 0.000 1.019 78 N CA 1.206 53.714 53.050 -0.903 0.000 0.881 78 N CB -0.273 37.043 38.487 -1.952 0.000 0.972 78 N HN -0.075 nan 8.380 nan 0.000 0.435 79 S N 0.289 115.657 115.700 -0.553 0.000 2.603 79 S HA 0.096 4.600 4.470 0.056 0.000 0.229 79 S C 0.367 174.803 174.600 -0.274 0.000 0.972 79 S CA 0.535 58.602 58.200 -0.222 0.000 0.935 79 S CB -0.048 63.147 63.200 -0.008 0.000 0.769 79 S HN 0.194 nan 8.310 nan 0.000 0.536 80 L N 0.159 121.214 121.223 -0.281 0.000 2.323 80 L HA 0.767 5.141 4.340 0.056 0.000 0.265 80 L C -0.237 176.483 176.870 -0.251 0.000 1.012 80 L CA -0.604 54.046 54.840 -0.316 0.000 0.820 80 L CB 2.026 43.902 42.059 -0.306 0.000 1.334 80 L HN -0.047 nan 8.230 nan 0.000 0.427 81 S N 0.204 115.697 115.700 -0.344 0.000 2.556 81 S HA 0.423 4.926 4.470 0.056 0.000 0.280 81 S C -2.509 171.921 174.600 -0.283 0.000 1.141 81 S CA -0.804 57.225 58.200 -0.285 0.000 0.883 81 S CB 1.982 65.111 63.200 -0.118 0.000 1.103 81 S HN 0.416 nan 8.310 nan 0.000 0.453 82 P HA 0.047 nan 4.420 nan 0.000 0.228 82 P C 0.182 177.434 177.300 -0.080 0.000 1.151 82 P CA 0.827 63.834 63.100 -0.156 0.000 0.770 82 P CB -0.117 31.519 31.700 -0.106 0.000 0.786 83 N N -0.667 117.989 118.700 -0.072 0.000 2.282 83 N HA 0.129 4.902 4.740 0.056 0.000 0.240 83 N C 0.992 176.482 175.510 -0.033 0.000 1.182 83 N CA 0.094 53.125 53.050 -0.033 0.000 0.874 83 N CB 1.137 39.621 38.487 -0.005 0.000 1.126 83 N HN 0.122 nan 8.380 nan 0.000 0.516 84 G N -0.472 108.273 108.800 -0.093 0.000 2.773 84 G HA2 0.614 4.607 3.960 0.056 0.000 0.186 84 G HA3 0.614 4.607 3.960 0.056 0.000 0.186 84 G C 0.324 175.170 174.900 -0.090 0.000 1.411 84 G CA 0.125 45.157 45.100 -0.114 0.000 1.054 84 G HN 0.274 nan 8.290 nan 0.000 0.579 85 G N -2.580 106.122 108.800 -0.164 0.000 2.796 85 G HA2 0.480 4.473 3.960 0.056 0.000 0.571 85 G HA3 0.480 4.473 3.960 0.056 0.000 0.571 85 G C 0.874 175.895 174.900 0.201 0.000 1.370 85 G CA 0.429 45.501 45.100 -0.046 0.000 0.856 85 G HN 2.728 nan 8.290 nan 0.000 0.538 86 G N -0.811 108.123 108.800 0.223 0.000 2.645 86 G HA2 0.377 4.370 3.960 0.056 0.000 0.246 86 G HA3 0.377 4.370 3.960 0.056 0.000 0.246 86 G C 0.868 175.903 174.900 0.224 0.000 1.322 86 G CA 1.415 46.639 45.100 0.205 0.000 0.898 86 G HN 2.708 nan 8.290 nan 0.000 0.573 87 A N 1.822 124.582 122.820 -0.100 0.000 2.462 87 A HA 0.641 4.995 4.320 0.056 0.000 0.243 87 A C -0.880 176.127 177.584 -0.963 0.000 1.076 87 A CA 0.147 51.828 52.037 -0.594 0.000 0.773 87 A CB -0.084 18.669 19.000 -0.412 0.000 1.010 87 A HN 0.862 nan 8.150 nan 0.000 0.493 88 P HA 0.250 nan 4.420 nan 0.000 0.270 88 P C -0.118 176.554 177.300 -1.048 0.000 1.223 88 P CA 0.229 61.961 63.100 -2.280 0.000 0.785 88 P CB 0.747 31.284 31.700 -1.938 0.000 0.923 89 T N -3.060 111.065 114.554 -0.716 0.000 2.901 89 T HA 0.668 5.052 4.350 0.056 0.000 0.293 89 T C 0.382 174.946 174.700 -0.227 0.000 1.084 89 T CA 0.036 61.928 62.100 -0.347 0.000 1.008 89 T CB 1.362 70.117 68.868 -0.188 0.000 1.170 89 T HN 0.783 nan 8.240 nan 0.000 0.509 90 G N 0.869 109.581 108.800 -0.147 0.000 2.569 90 G HA2 0.090 4.084 3.960 0.056 0.000 0.259 90 G HA3 0.090 4.084 3.960 0.056 0.000 0.259 90 G C 1.115 175.951 174.900 -0.107 0.000 1.263 90 G CA 0.670 45.718 45.100 -0.087 0.000 0.928 90 G HN 1.800 nan 8.290 nan 0.000 0.572 91 A N -1.377 121.409 122.820 -0.057 0.000 1.908 91 A HA 0.161 4.515 4.320 0.056 0.000 0.218 91 A C 2.791 180.188 177.584 -0.312 0.000 1.181 91 A CA 3.449 55.439 52.037 -0.079 0.000 0.627 91 A CB -0.681 18.387 19.000 0.115 0.000 0.818 91 A HN 1.541 nan 8.150 nan 0.000 0.445 92 V N -0.164 119.538 119.914 -0.354 0.000 2.407 92 V HA -0.249 3.905 4.120 0.056 0.000 0.248 92 V C 3.038 178.910 176.094 -0.370 0.000 1.055 92 V CA 1.809 63.823 62.300 -0.477 0.000 1.049 92 V CB -1.196 30.514 31.823 -0.189 0.000 0.662 92 V HN 0.636 nan 8.190 nan 0.000 0.455 93 A N 0.066 122.674 122.820 -0.353 0.000 1.883 93 A HA -0.277 4.077 4.320 0.056 0.000 0.217 93 A C 2.018 179.463 177.584 -0.232 0.000 1.186 93 A CA 2.183 53.998 52.037 -0.371 0.000 0.624 93 A CB -0.600 18.171 19.000 -0.380 0.000 0.822 93 A HN 0.581 nan 8.150 nan 0.000 0.444 94 D N -0.194 120.092 120.400 -0.190 0.000 2.183 94 D HA 0.045 4.719 4.640 0.056 0.000 0.203 94 D C 2.150 178.385 176.300 -0.110 0.000 0.969 94 D CA 1.198 55.128 54.000 -0.118 0.000 0.842 94 D CB -0.291 40.461 40.800 -0.080 0.000 0.957 94 D HN 0.455 nan 8.370 nan 0.000 0.484 95 A N 0.959 123.661 122.820 -0.195 0.000 1.969 95 A HA -0.097 4.257 4.320 0.056 0.000 0.218 95 A C 2.295 179.837 177.584 -0.070 0.000 1.169 95 A CA 0.604 52.540 52.037 -0.168 0.000 0.635 95 A CB -0.570 18.182 19.000 -0.413 0.000 0.810 95 A HN 0.131 nan 8.150 nan 0.000 0.445 96 I N 0.112 120.641 120.570 -0.068 0.000 2.252 96 I HA -0.250 3.954 4.170 0.056 0.000 0.245 96 I C 2.057 178.295 176.117 0.201 0.000 1.102 96 I CA 1.095 62.462 61.300 0.112 0.000 1.385 96 I CB -0.308 37.634 38.000 -0.097 0.000 1.064 96 I HN 0.287 nan 8.210 nan 0.000 0.414 97 N N 1.027 119.772 118.700 0.076 0.000 2.166 97 N HA -0.125 4.648 4.740 0.056 0.000 0.186 97 N C 1.886 177.433 175.510 0.063 0.000 1.019 97 N CA 1.513 54.616 53.050 0.088 0.000 0.856 97 N CB -0.438 38.069 38.487 0.032 0.000 0.993 97 N HN 0.348 nan 8.380 nan 0.000 0.426 98 A N 1.084 123.913 122.820 0.015 0.000 1.908 98 A HA -0.196 4.158 4.320 0.056 0.000 0.218 98 A C 2.238 179.786 177.584 -0.059 0.000 1.181 98 A CA 1.984 54.011 52.037 -0.016 0.000 0.627 98 A CB -0.393 18.592 19.000 -0.023 0.000 0.818 98 A HN 0.255 nan 8.150 nan 0.000 0.445 99 K N -1.450 118.880 120.400 -0.116 0.000 2.044 99 K HA -0.063 4.290 4.320 0.056 0.000 0.204 99 K C 1.445 177.829 176.600 -0.360 0.000 1.049 99 K CA 1.429 57.486 56.287 -0.383 0.000 0.945 99 K CB -0.282 31.721 32.500 -0.829 0.000 0.724 99 K HN 0.661 nan 8.250 nan 0.000 0.440 100 W N -0.311 121.016 121.300 0.044 0.000 3.127 100 W HA 0.322 5.017 4.660 0.058 0.000 0.344 100 W C 0.891 177.440 176.519 0.050 0.000 1.151 100 W CA 0.438 57.826 57.345 0.072 0.000 1.765 100 W CB 0.474 30.019 29.460 0.142 0.000 1.085 100 W HN 0.501 nan 8.180 nan 0.000 0.596 101 G N 0.995 109.916 108.800 0.201 0.000 2.383 101 G HA2 -0.311 3.683 3.960 0.056 0.000 0.229 101 G HA3 -0.311 3.683 3.960 0.056 0.000 0.229 101 G C 0.299 175.275 174.900 0.127 0.000 1.089 101 G CA 0.660 45.836 45.100 0.127 0.000 0.640 101 G HN 0.324 nan 8.290 nan 0.000 0.510 102 S N -1.302 114.505 115.700 0.178 0.000 2.588 102 S HA 0.645 5.149 4.470 0.056 0.000 0.269 102 S C 0.219 174.939 174.600 0.200 0.000 1.157 102 S CA 0.267 58.555 58.200 0.147 0.000 0.824 102 S CB 1.329 64.580 63.200 0.085 0.000 1.126 102 S HN 1.296 nan 8.310 nan 0.000 0.464 103 F N 1.597 121.561 119.950 0.022 0.000 2.206 103 F HA 0.086 4.648 4.527 0.058 0.000 0.298 103 F C 1.512 177.303 175.800 -0.017 0.000 1.090 103 F CA 1.727 59.744 58.000 0.028 0.000 1.323 103 F CB -0.631 38.342 39.000 -0.046 0.000 1.028 103 F HN 0.643 nan 8.300 nan 0.000 0.492 104 D N 0.721 120.959 120.400 -0.270 0.000 2.123 104 D HA -0.160 4.514 4.640 0.056 0.000 0.196 104 D C 2.413 178.504 176.300 -0.349 0.000 0.992 104 D CA 1.646 55.390 54.000 -0.426 0.000 0.833 104 D CB -0.646 40.028 40.800 -0.210 0.000 0.954 104 D HN 0.383 nan 8.370 nan 0.000 0.455 105 A N 0.252 122.983 122.820 -0.148 0.000 1.898 105 A HA -0.145 4.209 4.320 0.056 0.000 0.216 105 A C 2.080 179.555 177.584 -0.182 0.000 1.181 105 A CA 1.047 53.040 52.037 -0.073 0.000 0.620 105 A CB -0.943 18.114 19.000 0.095 0.000 0.819 105 A HN 0.297 nan 8.150 nan 0.000 0.442 106 F N 0.788 120.474 119.950 -0.439 0.000 2.134 106 F HA -0.124 4.440 4.527 0.061 0.000 0.299 106 F C 1.999 177.385 175.800 -0.689 0.000 1.097 106 F CA 2.062 59.494 58.000 -0.947 0.000 1.264 106 F CB -0.357 38.174 39.000 -0.781 0.000 1.001 106 F HN 0.116 nan 8.300 nan 0.000 0.479 107 K N 0.410 120.234 120.400 -0.960 0.000 2.032 107 K HA -0.224 4.129 4.320 0.056 0.000 0.209 107 K C 2.170 178.366 176.600 -0.672 0.000 1.048 107 K CA 2.048 57.616 56.287 -1.198 0.000 0.927 107 K CB -0.348 31.265 32.500 -1.478 0.000 0.712 107 K HN 0.605 nan 8.250 nan 0.000 0.441 108 E N 0.309 120.217 120.200 -0.486 0.000 2.106 108 E HA -0.145 4.239 4.350 0.056 0.000 0.192 108 E C 1.985 178.459 176.600 -0.211 0.000 0.984 108 E CA 1.014 57.244 56.400 -0.284 0.000 0.806 108 E CB -0.204 29.376 29.700 -0.200 0.000 0.750 108 E HN 0.236 nan 8.360 nan 0.000 0.458 109 A N 1.967 124.644 122.820 -0.238 0.000 1.902 109 A HA -0.105 4.248 4.320 0.056 0.000 0.217 109 A C 2.253 179.755 177.584 -0.137 0.000 1.181 109 A CA 1.187 53.154 52.037 -0.117 0.000 0.623 109 A CB -0.697 18.277 19.000 -0.043 0.000 0.818 109 A HN 0.311 nan 8.150 nan 0.000 0.443 110 L N -0.331 120.702 121.223 -0.317 0.000 2.027 110 L HA -0.185 4.189 4.340 0.056 0.000 0.206 110 L C 2.184 178.989 176.870 -0.109 0.000 1.074 110 L CA 1.700 56.416 54.840 -0.206 0.000 0.745 110 L CB -0.432 41.437 42.059 -0.318 0.000 0.898 110 L HN 0.312 nan 8.230 nan 0.000 0.433 111 N N 0.201 118.859 118.700 -0.071 0.000 2.091 111 N HA -0.285 4.489 4.740 0.056 0.000 0.193 111 N C 1.488 176.960 175.510 -0.064 0.000 1.021 111 N CA 1.988 55.013 53.050 -0.042 0.000 0.862 111 N CB -0.464 38.007 38.487 -0.027 0.000 1.018 111 N HN 0.507 nan 8.380 nan 0.000 0.429 112 D N 0.331 120.696 120.400 -0.058 0.000 2.117 112 D HA -0.055 4.618 4.640 0.056 0.000 0.198 112 D C 1.766 178.060 176.300 -0.010 0.000 0.982 112 D CA 1.028 55.009 54.000 -0.030 0.000 0.828 112 D CB 0.216 41.005 40.800 -0.017 0.000 0.967 112 D HN 0.074 nan 8.370 nan 0.000 0.464 113 K N -0.070 120.331 120.400 0.001 0.000 2.057 113 K HA -0.091 4.262 4.320 0.056 0.000 0.207 113 K C 2.100 178.702 176.600 0.003 0.000 1.049 113 K CA 1.069 57.374 56.287 0.030 0.000 0.931 113 K CB -0.179 32.363 32.500 0.069 0.000 0.714 113 K HN 0.186 nan 8.250 nan 0.000 0.440 114 A N 1.199 123.990 122.820 -0.049 0.000 1.897 114 A HA -0.111 4.243 4.320 0.056 0.000 0.215 114 A C 2.287 179.829 177.584 -0.071 0.000 1.181 114 A CA 1.625 53.609 52.037 -0.089 0.000 0.620 114 A CB -0.694 18.193 19.000 -0.189 0.000 0.821 114 A HN 0.204 nan 8.150 nan 0.000 0.443 115 V N -1.954 117.921 119.914 -0.064 0.000 2.759 115 V HA -0.107 4.047 4.120 0.056 0.000 0.256 115 V C 1.032 177.123 176.094 -0.005 0.000 1.080 115 V CA 2.085 64.355 62.300 -0.051 0.000 1.101 115 V CB -0.826 30.967 31.823 -0.050 0.000 0.698 115 V HN 0.534 nan 8.190 nan 0.000 0.477 116 N N 1.173 119.880 118.700 0.013 0.000 2.251 116 N HA 0.116 4.890 4.740 0.056 0.000 0.217 116 N C 0.074 175.633 175.510 0.081 0.000 1.124 116 N CA -0.010 53.069 53.050 0.050 0.000 0.843 116 N CB -0.070 38.437 38.487 0.033 0.000 1.024 116 N HN 0.438 nan 8.380 nan 0.000 0.501 117 N N 1.345 120.081 118.700 0.060 0.000 2.402 117 N HA 0.016 4.790 4.740 0.056 0.000 0.252 117 N C -0.904 174.668 175.510 0.104 0.000 1.118 117 N CA -0.191 52.904 53.050 0.075 0.000 0.945 117 N CB -0.117 38.388 38.487 0.031 0.000 1.147 117 N HN 0.006 nan 8.380 nan 0.000 0.495 118 F N 3.411 123.340 119.950 -0.034 0.000 2.484 118 F HA 0.416 4.964 4.527 0.036 0.000 0.360 118 F C 1.341 177.087 175.800 -0.090 0.000 1.101 118 F CA 1.039 59.008 58.000 -0.052 0.000 1.251 118 F CB 0.120 39.098 39.000 -0.036 0.000 1.132 118 F HN 0.708 nan 8.300 nan 0.000 0.570 119 G N 3.231 111.645 108.800 -0.643 0.000 2.698 119 G HA2 -0.188 3.805 3.960 0.056 0.000 0.233 119 G HA3 -0.188 3.805 3.960 0.056 0.000 0.233 119 G C -0.689 173.916 174.900 -0.493 0.000 1.352 119 G CA -0.566 44.184 45.100 -0.583 0.000 0.879 119 G HN 0.890 nan 8.290 nan 0.000 0.567 120 S N 0.452 115.742 115.700 -0.684 0.000 2.516 120 S HA 0.576 5.080 4.470 0.056 0.000 0.282 120 S C 0.634 174.785 174.600 -0.749 0.000 1.286 120 S CA 0.764 58.269 58.200 -1.158 0.000 1.066 120 S CB 0.782 62.651 63.200 -2.219 0.000 0.884 120 S HN 2.035 nan 8.310 nan 0.000 0.491 121 S N 1.573 116.946 115.700 -0.544 0.000 2.636 121 S HA 0.713 5.217 4.470 0.056 0.000 0.266 121 S C -2.258 172.202 174.600 -0.233 0.000 1.147 121 S CA -1.227 56.898 58.200 -0.124 0.000 0.815 121 S CB 0.576 63.749 63.200 -0.045 0.000 1.119 121 S HN 0.639 nan 8.310 nan 0.000 0.470 122 W N 0.211 121.535 121.300 0.039 0.000 2.883 122 W HA 0.666 5.366 4.660 0.067 0.000 0.335 122 W C -0.727 175.649 176.519 -0.240 0.000 1.083 122 W CA -0.418 56.795 57.345 -0.220 0.000 1.233 122 W CB 2.250 31.487 29.460 -0.371 0.000 1.412 122 W HN 0.662 nan 8.180 nan 0.000 0.490 123 T N 2.146 116.594 114.554 -0.177 0.000 2.779 123 T HA 0.412 4.796 4.350 0.056 0.000 0.280 123 T C -1.283 173.331 174.700 -0.144 0.000 0.987 123 T CA -0.396 61.669 62.100 -0.057 0.000 0.966 123 T CB 0.422 69.229 68.868 -0.102 0.000 0.933 123 T HN 0.207 nan 8.240 nan 0.000 0.442 124 W N 2.904 124.306 121.300 0.172 0.000 2.606 124 W HA 0.665 5.361 4.660 0.059 0.000 0.332 124 W C -0.506 176.175 176.519 0.271 0.000 1.052 124 W CA -1.165 56.309 57.345 0.215 0.000 1.223 124 W CB 0.743 30.314 29.460 0.185 0.000 1.383 124 W HN 0.379 nan 8.180 nan 0.000 0.524 125 L N 5.081 126.637 121.223 0.555 0.000 2.276 125 L HA 0.759 5.132 4.340 0.056 0.000 0.286 125 L C -0.352 176.825 176.870 0.511 0.000 1.061 125 L CA -0.725 54.450 54.840 0.557 0.000 0.807 125 L CB 0.409 42.816 42.059 0.580 0.000 1.177 125 L HN 0.340 nan 8.230 nan 0.000 0.429 126 V N 1.966 122.140 119.914 0.434 0.000 3.040 126 V HA 0.629 4.783 4.120 0.056 0.000 0.312 126 V C -0.730 175.539 176.094 0.292 0.000 1.115 126 V CA -1.065 61.428 62.300 0.322 0.000 0.998 126 V CB 1.718 33.666 31.823 0.208 0.000 1.042 126 V HN 0.828 nan 8.190 nan 0.000 0.433 127 K N 2.443 122.987 120.400 0.239 0.000 2.293 127 K HA 0.551 4.904 4.320 0.056 0.000 0.267 127 K C -1.010 175.650 176.600 0.100 0.000 1.010 127 K CA -0.712 55.701 56.287 0.211 0.000 0.875 127 K CB 1.267 33.874 32.500 0.179 0.000 1.106 127 K HN 0.638 nan 8.250 nan 0.000 0.450 128 L N 2.856 124.129 121.223 0.084 0.000 2.482 128 L HA 0.207 4.580 4.340 0.056 0.000 0.242 128 L C 1.601 178.475 176.870 0.007 0.000 1.210 128 L CA 0.689 55.551 54.840 0.037 0.000 0.819 128 L CB 0.295 42.374 42.059 0.033 0.000 1.203 128 L HN 0.876 nan 8.230 nan 0.000 0.495 129 A N 0.472 123.288 122.820 -0.007 0.000 1.902 129 A HA -0.169 4.185 4.320 0.056 0.000 0.217 129 A C 1.437 179.010 177.584 -0.017 0.000 1.181 129 A CA 1.460 53.486 52.037 -0.019 0.000 0.623 129 A CB -0.847 18.140 19.000 -0.021 0.000 0.818 129 A HN 0.869 nan 8.150 nan 0.000 0.443 130 D N -1.787 118.607 120.400 -0.010 0.000 2.392 130 D HA 0.200 4.874 4.640 0.056 0.000 0.228 130 D C 1.218 177.516 176.300 -0.003 0.000 1.003 130 D CA 1.245 55.240 54.000 -0.009 0.000 0.917 130 D CB -0.644 40.150 40.800 -0.010 0.000 0.890 130 D HN 0.887 nan 8.370 nan 0.000 0.532 131 G N -0.311 108.490 108.800 0.002 0.000 2.213 131 G HA2 -0.269 3.724 3.960 0.056 0.000 0.236 131 G HA3 -0.269 3.724 3.960 0.056 0.000 0.236 131 G C 0.426 175.379 174.900 0.088 0.000 0.991 131 G CA 0.362 45.472 45.100 0.016 0.000 0.629 131 G HN 0.861 nan 8.290 nan 0.000 0.517 132 S N 0.188 115.923 115.700 0.058 0.000 2.632 132 S HA 0.771 5.275 4.470 0.056 0.000 0.267 132 S C 0.449 175.109 174.600 0.101 0.000 1.276 132 S CA -0.679 57.552 58.200 0.052 0.000 0.998 132 S CB 1.754 64.933 63.200 -0.036 0.000 0.953 132 S HN 0.610 nan 8.310 nan 0.000 0.547 133 L N 1.187 122.450 121.223 0.067 0.000 2.399 133 L HA 0.654 5.028 4.340 0.056 0.000 0.265 133 L C -0.114 176.797 176.870 0.069 0.000 1.089 133 L CA -0.447 54.489 54.840 0.159 0.000 0.802 133 L CB 1.284 43.476 42.059 0.221 0.000 1.180 133 L HN 0.771 nan 8.230 nan 0.000 0.454 134 D N 0.561 121.142 120.400 0.301 0.000 2.639 134 D HA 0.490 5.164 4.640 0.056 0.000 0.271 134 D C -1.366 175.270 176.300 0.560 0.000 1.254 134 D CA -0.356 53.854 54.000 0.350 0.000 0.810 134 D CB 1.993 42.904 40.800 0.186 0.000 1.351 134 D HN 0.190 nan 8.370 nan 0.000 0.427 135 I N 1.427 122.341 120.570 0.573 0.000 2.378 135 I HA 0.478 4.682 4.170 0.056 0.000 0.291 135 I C -0.220 176.108 176.117 0.351 0.000 0.992 135 I CA -0.912 60.684 61.300 0.492 0.000 1.154 135 I CB 1.681 39.960 38.000 0.466 0.000 1.315 135 I HN 0.209 nan 8.210 nan 0.000 0.448 136 V N 2.765 122.890 119.914 0.352 0.000 2.876 136 V HA 0.674 4.828 4.120 0.056 0.000 0.312 136 V C -0.880 175.446 176.094 0.387 0.000 1.085 136 V CA -0.638 61.840 62.300 0.297 0.000 0.945 136 V CB 2.072 34.021 31.823 0.209 0.000 1.017 136 V HN 0.601 nan 8.190 nan 0.000 0.428 137 N N 2.195 121.078 118.700 0.305 0.000 2.399 137 N HA 0.779 5.552 4.740 0.056 0.000 0.295 137 N C -0.209 175.511 175.510 0.351 0.000 1.048 137 N CA -0.116 53.129 53.050 0.325 0.000 0.886 137 N CB 1.978 40.587 38.487 0.202 0.000 1.185 137 N HN 1.137 nan 8.380 nan 0.000 0.487 138 T N -2.466 112.380 114.554 0.488 0.000 2.916 138 T HA 0.714 5.098 4.350 0.056 0.000 0.292 138 T C -0.153 174.794 174.700 0.412 0.000 1.055 138 T CA -0.870 61.488 62.100 0.429 0.000 1.009 138 T CB 1.516 70.688 68.868 0.507 0.000 1.118 138 T HN 0.282 nan 8.240 nan 0.000 0.497 139 S N 1.495 117.386 115.700 0.319 0.000 2.532 139 S HA 0.637 5.141 4.470 0.056 0.000 0.301 139 S C 0.430 175.226 174.600 0.325 0.000 1.083 139 S CA -0.350 58.001 58.200 0.252 0.000 1.025 139 S CB 0.651 63.935 63.200 0.139 0.000 1.056 139 S HN 0.964 nan 8.310 nan 0.000 0.494 140 N N 1.837 120.700 118.700 0.272 0.000 1.758 140 N HA -0.281 4.493 4.740 0.056 0.000 0.152 140 N C 1.052 177.029 175.510 0.779 0.000 0.558 140 N CA 2.607 55.914 53.050 0.429 0.000 1.229 140 N CB -1.742 36.908 38.487 0.272 0.000 1.337 140 N HN 1.153 nan 8.380 nan 0.000 0.432 141 A N 0.225 123.366 122.820 0.535 0.000 2.303 141 A HA 0.665 5.019 4.320 0.056 0.000 0.217 141 A C 0.825 178.557 177.584 0.246 0.000 1.205 141 A CA 1.013 53.255 52.037 0.343 0.000 0.875 141 A CB -0.327 18.710 19.000 0.062 0.000 0.910 141 A HN 0.942 nan 8.150 nan 0.000 0.501 142 A N -0.023 123.034 122.820 0.396 0.000 2.555 142 A HA 0.439 4.793 4.320 0.056 0.000 0.233 142 A C 0.481 178.154 177.584 0.148 0.000 1.060 142 A CA 1.327 53.565 52.037 0.334 0.000 0.759 142 A CB -0.176 18.970 19.000 0.243 0.000 0.995 142 A HN 0.695 nan 8.150 nan 0.000 0.506 143 T N 1.890 116.415 114.554 -0.048 0.000 2.923 143 T HA 0.608 4.992 4.350 0.056 0.000 0.311 143 T C -2.583 171.736 174.700 -0.635 0.000 1.183 143 T CA -1.129 60.685 62.100 -0.475 0.000 1.020 143 T CB 1.899 70.480 68.868 -0.478 0.000 1.165 143 T HN 0.352 nan 8.240 nan 0.000 0.482 144 P HA 0.125 nan 4.420 nan 0.000 0.247 144 P C 1.564 178.520 177.300 -0.572 0.000 1.225 144 P CA -0.103 62.612 63.100 -0.640 0.000 0.768 144 P CB -0.021 31.315 31.700 -0.607 0.000 1.020 145 L N 0.847 121.624 121.223 -0.744 0.000 2.191 145 L HA -0.099 4.275 4.340 0.056 0.000 0.212 145 L C 1.640 178.229 176.870 -0.468 0.000 1.103 145 L CA 2.349 56.733 54.840 -0.760 0.000 0.769 145 L CB -0.803 40.477 42.059 -1.297 0.000 0.908 145 L HN 0.136 nan 8.230 nan 0.000 0.438 146 T N -4.290 110.044 114.554 -0.367 0.000 3.129 146 T HA 0.053 4.436 4.350 0.056 0.000 0.251 146 T C 0.442 175.029 174.700 -0.189 0.000 1.117 146 T CA -0.439 61.521 62.100 -0.233 0.000 1.034 146 T CB -0.192 68.576 68.868 -0.167 0.000 0.968 146 T HN 0.140 nan 8.240 nan 0.000 0.526 147 D N 3.204 123.483 120.400 -0.201 0.000 2.225 147 D HA 0.290 4.963 4.640 0.056 0.000 0.248 147 D C -0.672 175.553 176.300 -0.125 0.000 1.096 147 D CA -0.411 53.501 54.000 -0.146 0.000 0.863 147 D CB 1.317 42.035 40.800 -0.137 0.000 1.156 147 D HN 0.456 nan 8.370 nan 0.000 0.450 148 D N -0.024 120.320 120.400 -0.094 0.000 2.424 148 D HA 0.367 5.040 4.640 0.056 0.000 0.244 148 D C 1.495 177.755 176.300 -0.067 0.000 1.134 148 D CA -0.245 53.709 54.000 -0.077 0.000 0.881 148 D CB 0.415 41.178 40.800 -0.060 0.000 1.191 148 D HN 0.568 nan 8.370 nan 0.000 0.445 149 G N 0.954 109.716 108.800 -0.063 0.000 2.155 149 G HA2 -0.209 3.784 3.960 0.056 0.000 0.257 149 G HA3 -0.209 3.784 3.960 0.056 0.000 0.257 149 G C 0.233 175.104 174.900 -0.049 0.000 0.983 149 G CA 0.396 45.465 45.100 -0.051 0.000 0.676 149 G HN 1.110 nan 8.290 nan 0.000 0.528 150 V N -2.034 117.840 119.914 -0.065 0.000 2.384 150 V HA 0.850 5.004 4.120 0.056 0.000 0.287 150 V C 0.053 176.109 176.094 -0.062 0.000 1.020 150 V CA -0.253 62.014 62.300 -0.054 0.000 0.850 150 V CB 1.798 33.575 31.823 -0.077 0.000 0.987 150 V HN 0.293 nan 8.190 nan 0.000 0.436 151 T N 8.049 122.597 114.554 -0.011 0.000 2.743 151 T HA 0.481 4.864 4.350 0.056 0.000 0.292 151 T C -2.658 172.094 174.700 0.086 0.000 0.972 151 T CA -1.018 61.093 62.100 0.018 0.000 0.967 151 T CB 1.290 70.176 68.868 0.029 0.000 0.926 151 T HN 0.664 nan 8.240 nan 0.000 0.459 152 P HA 0.216 nan 4.420 nan 0.000 0.271 152 P C 0.461 178.039 177.300 0.463 0.000 1.220 152 P CA -0.331 62.855 63.100 0.143 0.000 0.768 152 P CB 0.612 32.192 31.700 -0.201 0.000 0.848 153 I N 2.788 123.706 120.570 0.579 0.000 4.124 153 I HA 0.366 4.569 4.170 0.056 0.000 0.311 153 I C -0.621 175.832 176.117 0.559 0.000 1.259 153 I CA 0.942 62.557 61.300 0.525 0.000 1.315 153 I CB 0.487 38.732 38.000 0.408 0.000 1.223 153 I HN 0.068 nan 8.210 nan 0.000 0.441 154 L N -0.097 121.575 121.223 0.750 0.000 2.582 154 L HA 0.660 5.033 4.340 0.056 0.000 0.257 154 L C -0.726 176.540 176.870 0.661 0.000 0.974 154 L CA -0.171 55.045 54.840 0.628 0.000 0.851 154 L CB 1.734 44.044 42.059 0.419 0.000 1.424 154 L HN 0.059 nan 8.230 nan 0.000 0.412 155 T N 0.993 115.830 114.554 0.473 0.000 2.900 155 T HA 0.747 5.130 4.350 0.056 0.000 0.303 155 T C -1.917 172.805 174.700 0.037 0.000 1.142 155 T CA -0.400 61.746 62.100 0.077 0.000 1.007 155 T CB 1.731 70.405 68.868 -0.324 0.000 1.156 155 T HN 0.491 nan 8.240 nan 0.000 0.490 156 V N 3.454 123.214 119.914 -0.256 0.000 2.483 156 V HA 0.516 4.670 4.120 0.056 0.000 0.297 156 V C -0.911 174.950 176.094 -0.388 0.000 1.027 156 V CA -0.769 61.337 62.300 -0.323 0.000 0.855 156 V CB 1.687 32.942 31.823 -0.946 0.000 0.995 156 V HN 0.965 nan 8.190 nan 0.000 0.424 157 D N 5.406 125.393 120.400 -0.687 0.000 2.383 157 D HA 0.209 4.883 4.640 0.056 0.000 0.252 157 D C 0.251 176.218 176.300 -0.554 0.000 1.166 157 D CA -0.051 53.232 54.000 -1.196 0.000 0.879 157 D CB 1.639 41.463 40.800 -1.627 0.000 1.164 157 D HN 0.419 nan 8.370 nan 0.000 0.462 158 L N 3.819 124.723 121.223 -0.531 0.000 2.906 158 L HA 0.256 4.629 4.340 0.056 0.000 0.255 158 L C -0.196 176.573 176.870 -0.167 0.000 1.166 158 L CA -0.511 54.233 54.840 -0.160 0.000 0.977 158 L CB -0.996 40.976 42.059 -0.145 0.000 1.313 158 L HN 0.455 nan 8.230 nan 0.000 0.549 159 W N 1.254 122.128 121.300 -0.710 0.000 2.170 159 W HA 0.025 4.720 4.660 0.060 0.000 0.342 159 W C 1.808 177.793 176.519 -0.891 0.000 1.294 159 W CA 0.221 57.097 57.345 -0.781 0.000 1.246 159 W CB 0.525 29.311 29.460 -1.125 0.000 1.156 159 W HN 0.152 nan 8.180 nan 0.000 0.572 160 E N 0.296 120.119 120.200 -0.629 0.000 2.204 160 E HA -0.249 4.134 4.350 0.056 0.000 0.195 160 E C 1.940 178.030 176.600 -0.850 0.000 0.990 160 E CA 1.368 57.222 56.400 -0.911 0.000 0.821 160 E CB -0.197 29.133 29.700 -0.615 0.000 0.750 160 E HN 0.626 nan 8.360 nan 0.000 0.477 161 H N -0.852 117.910 119.070 -0.515 0.000 2.491 161 H HA 0.138 4.731 4.556 0.060 0.000 0.290 161 H C 1.888 176.853 175.328 -0.605 0.000 1.050 161 H CA 0.736 56.468 56.048 -0.527 0.000 1.309 161 H CB -0.025 29.294 29.762 -0.739 0.000 1.392 161 H HN 0.100 nan 8.280 nan 0.000 0.554 162 A N 1.332 123.794 122.820 -0.597 0.000 2.015 162 A HA -0.134 4.220 4.320 0.056 0.000 0.219 162 A C 1.563 179.039 177.584 -0.180 0.000 1.163 162 A CA 1.288 53.132 52.037 -0.321 0.000 0.646 162 A CB -0.645 18.209 19.000 -0.244 0.000 0.806 162 A HN 0.756 nan 8.150 nan 0.000 0.448 163 Y N -7.280 112.824 120.300 -0.326 0.000 2.590 163 Y HA 0.401 4.973 4.550 0.037 0.000 0.263 163 Y C 1.472 177.368 175.900 -0.007 0.000 1.069 163 Y CA -0.740 57.217 58.100 -0.240 0.000 1.242 163 Y CB -0.333 37.670 38.460 -0.762 0.000 1.357 163 Y HN 0.026 nan 8.280 nan 0.000 0.556 164 Y N 1.597 121.692 120.300 -0.341 0.000 2.224 164 Y HA -0.156 4.408 4.550 0.025 0.000 0.289 164 Y C 2.115 177.976 175.900 -0.065 0.000 1.146 164 Y CA 2.002 60.001 58.100 -0.168 0.000 1.182 164 Y CB -0.146 38.149 38.460 -0.276 0.000 0.983 164 Y HN 0.202 nan 8.280 nan 0.000 0.524 165 I N -0.344 120.236 120.570 0.016 0.000 2.179 165 I HA -0.317 3.886 4.170 0.056 0.000 0.242 165 I C 1.551 177.605 176.117 -0.105 0.000 1.088 165 I CA 1.756 63.035 61.300 -0.035 0.000 1.357 165 I CB -0.298 37.697 38.000 -0.008 0.000 1.051 165 I HN 0.198 nan 8.210 nan 0.000 0.409 166 D N -0.755 119.568 120.400 -0.129 0.000 2.301 166 D HA -0.057 4.616 4.640 0.056 0.000 0.206 166 D C 1.223 177.161 176.300 -0.602 0.000 0.979 166 D CA 1.225 54.994 54.000 -0.386 0.000 0.874 166 D CB 0.213 40.694 40.800 -0.532 0.000 0.968 166 D HN 0.386 nan 8.370 nan 0.000 0.510 167 Y N -0.105 120.193 120.300 -0.003 0.000 2.563 167 Y HA 0.222 4.800 4.550 0.047 0.000 0.250 167 Y C 1.064 176.875 175.900 -0.148 0.000 1.126 167 Y CA -0.533 57.558 58.100 -0.015 0.000 1.231 167 Y CB 0.632 39.145 38.460 0.089 0.000 1.288 167 Y HN -0.308 nan 8.280 nan 0.000 0.537 168 R N 0.823 121.129 120.500 -0.322 0.000 3.835 168 R HA -0.297 4.076 4.340 0.056 0.000 0.455 168 R C 1.022 176.996 176.300 -0.545 0.000 0.241 168 R CA 1.656 57.179 56.100 -0.962 0.000 1.439 168 R CB -1.644 28.323 30.300 -0.555 0.000 0.987 168 R HN 0.529 nan 8.270 nan 0.000 0.570 169 N N 1.885 120.468 118.700 -0.196 0.000 2.521 169 N HA -0.009 4.765 4.740 0.056 0.000 0.188 169 N C 0.453 176.020 175.510 0.094 0.000 1.146 169 N CA 0.620 53.761 53.050 0.152 0.000 0.893 169 N CB 0.118 38.695 38.487 0.149 0.000 0.975 169 N HN 0.229 nan 8.380 nan 0.000 0.451 170 V N 2.283 122.221 119.914 0.039 0.000 2.276 170 V HA 0.194 4.348 4.120 0.056 0.000 0.249 170 V C 1.549 177.567 176.094 -0.126 0.000 1.160 170 V CA -0.456 61.839 62.300 -0.009 0.000 1.042 170 V CB -0.100 31.743 31.823 0.033 0.000 1.224 170 V HN 0.151 nan 8.190 nan 0.000 0.496 171 R N 3.811 124.174 120.500 -0.229 0.000 2.091 171 R HA -0.109 4.265 4.340 0.056 0.000 0.238 171 R C -0.481 175.678 176.300 -0.236 0.000 1.136 171 R CA 1.600 57.476 56.100 -0.372 0.000 0.959 171 R CB -1.139 28.968 30.300 -0.323 0.000 0.856 171 R HN 0.543 nan 8.270 nan 0.000 0.437 172 P HA -0.112 nan 4.420 nan 0.000 0.219 172 P C 0.341 177.554 177.300 -0.146 0.000 1.146 172 P CA 1.263 64.290 63.100 -0.120 0.000 0.808 172 P CB 0.013 31.672 31.700 -0.069 0.000 0.779 173 D N -1.896 118.404 120.400 -0.167 0.000 2.123 173 D HA -0.161 4.513 4.640 0.056 0.000 0.200 173 D C 1.823 177.722 176.300 -0.668 0.000 0.976 173 D CA 0.975 54.848 54.000 -0.212 0.000 0.831 173 D CB -1.014 39.798 40.800 0.020 0.000 0.974 173 D HN 0.159 nan 8.370 nan 0.000 0.469 174 Y N 1.546 121.217 120.300 -1.049 0.000 2.181 174 Y HA -0.132 4.448 4.550 0.051 0.000 0.288 174 Y C 1.982 177.586 175.900 -0.493 0.000 1.146 174 Y CA 1.194 58.604 58.100 -1.150 0.000 1.164 174 Y CB -0.578 37.451 38.460 -0.720 0.000 0.982 174 Y HN -0.079 nan 8.280 nan 0.000 0.515 175 L N -0.150 120.758 121.223 -0.524 0.000 2.131 175 L HA -0.196 4.178 4.340 0.056 0.000 0.210 175 L C 2.410 179.197 176.870 -0.138 0.000 1.092 175 L CA 1.406 55.982 54.840 -0.440 0.000 0.759 175 L CB -0.446 41.472 42.059 -0.235 0.000 0.903 175 L HN 0.066 nan 8.230 nan 0.000 0.435 176 K N 0.309 120.667 120.400 -0.071 0.000 2.026 176 K HA -0.097 4.257 4.320 0.056 0.000 0.208 176 K C 2.057 178.663 176.600 0.011 0.000 1.048 176 K CA 1.349 57.678 56.287 0.071 0.000 0.929 176 K CB -0.780 31.744 32.500 0.041 0.000 0.713 176 K HN 0.285 nan 8.250 nan 0.000 0.439 177 G N -0.026 108.733 108.800 -0.068 0.000 2.440 177 G HA2 -0.292 3.702 3.960 0.056 0.000 0.218 177 G HA3 -0.292 3.702 3.960 0.056 0.000 0.218 177 G C 1.480 176.281 174.900 -0.165 0.000 1.154 177 G CA 0.858 45.971 45.100 0.022 0.000 0.767 177 G HN 0.347 nan 8.290 nan 0.000 0.552 178 F N 0.487 120.162 119.950 -0.458 0.000 2.095 178 F HA -0.106 4.456 4.527 0.058 0.000 0.298 178 F C 2.343 177.835 175.800 -0.513 0.000 1.104 178 F CA 1.620 59.273 58.000 -0.579 0.000 1.232 178 F CB -0.368 38.095 39.000 -0.895 0.000 0.987 178 F HN 0.240 nan 8.300 nan 0.000 0.475 179 W N 0.027 121.176 121.300 -0.251 0.000 2.468 179 W HA -0.095 4.595 4.660 0.051 0.000 0.262 179 W C 2.529 178.874 176.519 -0.290 0.000 1.241 179 W CA 0.902 58.100 57.345 -0.245 0.000 1.232 179 W CB -0.586 28.870 29.460 -0.007 0.000 1.124 179 W HN -0.090 nan 8.180 nan 0.000 0.597 180 S N 0.035 115.609 115.700 -0.210 0.000 2.496 180 S HA 0.067 4.571 4.470 0.056 0.000 0.224 180 S C 1.529 175.878 174.600 -0.418 0.000 0.996 180 S CA 0.564 58.551 58.200 -0.355 0.000 0.927 180 S CB -0.024 62.680 63.200 -0.828 0.000 0.774 180 S HN 0.209 nan 8.310 nan 0.000 0.524 181 L N 1.194 122.116 121.223 -0.502 0.000 2.638 181 L HA 0.227 4.600 4.340 0.056 0.000 0.232 181 L C -0.092 176.413 176.870 -0.609 0.000 1.099 181 L CA -0.114 54.439 54.840 -0.479 0.000 0.883 181 L CB 0.065 41.871 42.059 -0.420 0.000 1.136 181 L HN 0.039 nan 8.230 nan 0.000 0.492 182 V N 1.585 120.969 119.914 -0.884 0.000 2.644 182 V HA -0.172 3.982 4.120 0.056 0.000 0.303 182 V C 0.657 176.253 176.094 -0.831 0.000 1.058 182 V CA 0.235 61.879 62.300 -1.094 0.000 1.228 182 V CB -0.527 30.473 31.823 -1.372 0.000 0.861 182 V HN 0.331 nan 8.190 nan 0.000 0.484 183 N N 4.411 122.768 118.700 -0.571 0.000 2.663 183 N HA 0.142 4.916 4.740 0.056 0.000 0.250 183 N C 0.569 175.983 175.510 -0.160 0.000 1.129 183 N CA -0.246 52.634 53.050 -0.283 0.000 0.995 183 N CB 0.073 38.481 38.487 -0.131 0.000 1.324 183 N HN 0.761 nan 8.380 nan 0.000 0.512 184 W N 1.512 122.824 121.300 0.021 0.000 2.374 184 W HA -0.104 4.590 4.660 0.056 0.000 0.288 184 W C 1.832 178.383 176.519 0.054 0.000 1.218 184 W CA -0.043 57.321 57.345 0.033 0.000 1.245 184 W CB 0.305 29.756 29.460 -0.015 0.000 1.126 184 W HN 0.425 nan 8.180 nan 0.000 0.545 185 E N -0.043 120.306 120.200 0.249 0.000 2.058 185 E HA -0.242 4.142 4.350 0.056 0.000 0.194 185 E C 1.819 178.547 176.600 0.213 0.000 0.997 185 E CA 1.282 57.798 56.400 0.192 0.000 0.801 185 E CB -1.282 28.505 29.700 0.145 0.000 0.746 185 E HN 0.375 nan 8.360 nan 0.000 0.450 186 F N 1.648 121.616 119.950 0.030 0.000 2.186 186 F HA -0.005 4.555 4.527 0.055 0.000 0.299 186 F C 2.244 178.074 175.800 0.049 0.000 1.090 186 F CA 1.060 59.055 58.000 -0.008 0.000 1.307 186 F CB -0.307 38.626 39.000 -0.112 0.000 1.019 186 F HN -0.011 nan 8.300 nan 0.000 0.489 187 A N 0.628 123.532 122.820 0.141 0.000 1.877 187 A HA -0.222 4.132 4.320 0.056 0.000 0.216 187 A C 2.168 179.844 177.584 0.154 0.000 1.186 187 A CA 1.955 54.074 52.037 0.137 0.000 0.620 187 A CB -0.975 18.225 19.000 0.334 0.000 0.822 187 A HN 0.488 nan 8.150 nan 0.000 0.443 188 N N 0.226 119.036 118.700 0.183 0.000 2.188 188 N HA -0.084 4.689 4.740 0.056 0.000 0.184 188 N C 1.928 177.533 175.510 0.158 0.000 1.018 188 N CA 1.399 54.557 53.050 0.180 0.000 0.858 188 N CB -0.500 38.074 38.487 0.144 0.000 0.989 188 N HN 0.465 nan 8.380 nan 0.000 0.426 189 A N 1.694 124.569 122.820 0.092 0.000 1.940 189 A HA -0.137 4.217 4.320 0.056 0.000 0.219 189 A C 1.971 179.566 177.584 0.020 0.000 1.176 189 A CA 1.345 53.417 52.037 0.059 0.000 0.631 189 A CB -0.363 18.674 19.000 0.062 0.000 0.814 189 A HN 0.257 nan 8.150 nan 0.000 0.446 190 N N -1.401 117.260 118.700 -0.064 0.000 2.331 190 N HA -0.062 4.711 4.740 0.056 0.000 0.180 190 N C 1.337 176.905 175.510 0.097 0.000 1.019 190 N CA 1.077 54.106 53.050 -0.036 0.000 0.881 190 N CB -0.472 37.934 38.487 -0.136 0.000 0.972 190 N HN 0.549 nan 8.380 nan 0.000 0.435 191 F N 1.287 121.250 119.950 0.021 0.000 2.206 191 F HA 0.169 4.730 4.527 0.056 0.000 0.298 191 F C 1.160 176.983 175.800 0.039 0.000 1.090 191 F CA 0.238 58.268 58.000 0.050 0.000 1.323 191 F CB -0.072 38.967 39.000 0.066 0.000 1.028 191 F HN -0.099 nan 8.300 nan 0.000 0.492 192 A N 0.000 122.848 122.820 0.047 0.000 2.254 192 A HA 0.000 4.354 4.320 0.056 0.000 0.244 192 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 192 A CB 0.000 19.058 19.000 0.097 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486