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 2fre_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNSNNRQSEY PVDPLFLDRW SPRAFDGSPX PKEHLLTILD AAHWAPSASN DATA SEQUENCE HQPWRFVYAH KDSEDWPLFV ELLXEGNQKW AKNASVLLFV ISRDHTISHE DATA SEQUENCE GEKKPSATHS FDAGAAWFSL AXQAHLLGYH AHGXGGIFKD RIVEKLDIPD DATA SEQUENCE GFKVEAGVAI GTLTDKSILP DDLAEREVPS KRVPLADVAF EGRFTGKAD 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.692 174.700 -0.014 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.882 68.868 0.024 0.000 0.612 3 N N 1.682 120.372 118.700 -0.016 0.000 2.443 3 N HA 0.683 5.426 4.740 0.005 0.000 0.269 3 N C -1.191 174.306 175.510 -0.023 0.000 0.985 3 N CA -0.475 52.559 53.050 -0.025 0.000 0.921 3 N CB 2.018 40.488 38.487 -0.029 0.000 1.195 3 N HN 0.557 nan 8.380 nan 0.000 0.492 4 S N 1.520 117.202 115.700 -0.030 0.000 2.542 4 S HA 0.237 4.710 4.470 0.005 0.000 0.276 4 S C -0.449 174.113 174.600 -0.062 0.000 1.148 4 S CA -0.575 57.606 58.200 -0.031 0.000 0.886 4 S CB 0.648 63.843 63.200 -0.008 0.000 1.109 4 S HN 0.696 nan 8.310 nan 0.000 0.458 5 N N 3.068 121.718 118.700 -0.082 0.000 2.725 5 N HA -0.182 4.560 4.740 0.005 0.000 0.251 5 N C -0.002 175.372 175.510 -0.225 0.000 1.031 5 N CA 1.336 54.286 53.050 -0.165 0.000 0.720 5 N CB -1.396 36.986 38.487 -0.175 0.000 0.930 5 N HN 0.761 nan 8.380 nan 0.000 0.543 6 N N -1.303 117.298 118.700 -0.166 0.000 2.714 6 N HA -0.248 4.495 4.740 0.005 0.000 0.250 6 N C -1.077 174.354 175.510 -0.133 0.000 1.117 6 N CA 1.679 54.636 53.050 -0.155 0.000 0.719 6 N CB -0.550 37.814 38.487 -0.206 0.000 1.081 6 N HN 0.733 nan 8.380 nan 0.000 0.557 7 R N -0.029 120.408 120.500 -0.105 0.000 2.744 7 R HA 0.459 4.802 4.340 0.005 0.000 0.279 7 R C -0.555 175.715 176.300 -0.050 0.000 0.977 7 R CA -0.651 55.404 56.100 -0.075 0.000 0.906 7 R CB 1.929 32.189 30.300 -0.067 0.000 1.197 7 R HN 0.185 nan 8.270 nan 0.000 0.463 8 Q N 1.562 121.337 119.800 -0.041 0.000 2.321 8 Q HA 0.387 4.730 4.340 0.005 0.000 0.270 8 Q C -1.187 174.794 176.000 -0.032 0.000 1.032 8 Q CA -0.557 55.223 55.803 -0.038 0.000 0.784 8 Q CB 2.031 30.741 28.738 -0.046 0.000 1.264 8 Q HN 0.773 nan 8.270 nan 0.000 0.448 9 S N 2.085 117.770 115.700 -0.026 0.000 2.654 9 S HA 0.305 4.778 4.470 0.005 0.000 0.283 9 S C 0.361 174.918 174.600 -0.071 0.000 1.180 9 S CA -0.593 57.597 58.200 -0.016 0.000 1.021 9 S CB 1.499 64.712 63.200 0.021 0.000 1.018 9 S HN 0.779 nan 8.310 nan 0.000 0.532 10 E N -0.155 119.986 120.200 -0.098 0.000 2.285 10 E HA 0.083 4.436 4.350 0.005 0.000 0.194 10 E C -0.667 175.521 176.600 -0.687 0.000 0.997 10 E CA 0.814 57.007 56.400 -0.345 0.000 0.845 10 E CB 0.026 29.525 29.700 -0.334 0.000 0.782 10 E HN 0.668 nan 8.360 nan 0.000 0.491 11 Y N -0.648 119.633 120.300 -0.032 0.000 2.602 11 Y HA 0.268 4.821 4.550 0.005 0.000 0.342 11 Y C -2.151 173.736 175.900 -0.021 0.000 1.029 11 Y CA -2.987 55.095 58.100 -0.031 0.000 1.080 11 Y CB 1.155 39.588 38.460 -0.045 0.000 1.284 11 Y HN -0.197 nan 8.280 nan 0.000 0.485 12 P HA 0.033 nan 4.420 nan 0.000 0.231 12 P C -0.244 177.107 177.300 0.084 0.000 1.756 12 P CA 0.149 63.296 63.100 0.077 0.000 0.990 12 P CB -0.758 30.979 31.700 0.062 0.000 1.973 13 V N -1.525 118.445 119.914 0.093 0.000 2.999 13 V HA 0.151 4.274 4.120 0.005 0.000 0.307 13 V C 0.639 176.835 176.094 0.171 0.000 1.084 13 V CA -0.514 61.855 62.300 0.115 0.000 1.155 13 V CB 0.357 32.240 31.823 0.101 0.000 0.975 13 V HN 0.188 nan 8.190 nan 0.000 0.490 14 D N 3.932 124.500 120.400 0.279 0.000 2.458 14 D HA 0.118 4.761 4.640 0.005 0.000 0.243 14 D C -1.638 174.764 176.300 0.169 0.000 1.146 14 D CA -1.153 52.972 54.000 0.208 0.000 0.877 14 D CB 1.811 42.726 40.800 0.192 0.000 1.176 14 D HN 0.464 nan 8.370 nan 0.000 0.461 15 P HA -0.088 nan 4.420 nan 0.000 0.221 15 P C 1.627 178.919 177.300 -0.013 0.000 1.145 15 P CA 0.680 63.804 63.100 0.041 0.000 0.795 15 P CB 0.169 31.884 31.700 0.024 0.000 0.775 16 L N -2.511 118.649 121.223 -0.105 0.000 2.081 16 L HA -0.203 4.140 4.340 0.005 0.000 0.212 16 L C 2.084 178.748 176.870 -0.344 0.000 1.080 16 L CA 1.510 56.188 54.840 -0.270 0.000 0.754 16 L CB -0.964 40.861 42.059 -0.390 0.000 0.893 16 L HN -0.042 nan 8.230 nan 0.000 0.433 17 F N -0.654 119.289 119.950 -0.012 0.000 2.407 17 F HA -0.102 4.428 4.527 0.005 0.000 0.299 17 F C 2.100 177.898 175.800 -0.003 0.000 1.097 17 F CA 0.854 58.865 58.000 0.019 0.000 1.422 17 F CB -0.352 38.658 39.000 0.017 0.000 1.067 17 F HN -0.039 nan 8.300 nan 0.000 0.539 18 L N -0.963 120.332 121.223 0.120 0.000 2.249 18 L HA -0.032 4.311 4.340 0.005 0.000 0.207 18 L C 1.648 178.513 176.870 -0.009 0.000 1.090 18 L CA 0.596 55.465 54.840 0.049 0.000 0.802 18 L CB -0.462 41.614 42.059 0.029 0.000 0.947 18 L HN -0.043 nan 8.230 nan 0.000 0.453 19 D N 0.214 120.581 120.400 -0.055 0.000 2.224 19 D HA -0.084 4.559 4.640 0.005 0.000 0.205 19 D C 1.257 177.504 176.300 -0.089 0.000 0.965 19 D CA 0.556 54.534 54.000 -0.036 0.000 0.852 19 D CB 0.032 40.849 40.800 0.030 0.000 0.947 19 D HN 0.066 nan 8.370 nan 0.000 0.494 20 R N 1.382 121.667 120.500 -0.357 0.000 2.401 20 R HA 0.125 4.467 4.340 0.005 0.000 0.299 20 R C -0.501 175.921 176.300 0.204 0.000 1.064 20 R CA 0.035 55.990 56.100 -0.242 0.000 1.000 20 R CB 0.303 30.399 30.300 -0.340 0.000 0.973 20 R HN 0.109 nan 8.270 nan 0.000 0.438 21 W N 1.488 122.817 121.300 0.049 0.000 2.923 21 W HA 0.339 5.002 4.660 0.005 0.000 0.373 21 W C -1.866 174.705 176.519 0.087 0.000 1.205 21 W CA -1.047 56.328 57.345 0.051 0.000 1.180 21 W CB 0.562 30.034 29.460 0.021 0.000 1.477 21 W HN 0.327 nan 8.180 nan 0.000 0.581 22 S N 3.475 119.111 115.700 -0.107 0.000 2.150 22 S HA 0.343 4.816 4.470 0.005 0.000 0.171 22 S C -2.215 172.019 174.600 -0.611 0.000 1.620 22 S CA -0.886 57.061 58.200 -0.421 0.000 1.190 22 S CB 0.650 63.497 63.200 -0.589 0.000 1.102 22 S HN 0.159 nan 8.310 nan 0.000 0.464 23 P HA 0.384 nan 4.420 nan 0.000 0.279 23 P C -0.051 176.870 177.300 -0.632 0.000 1.282 23 P CA -0.568 61.920 63.100 -1.019 0.000 0.788 23 P CB 1.216 31.997 31.700 -1.533 0.000 1.139 24 R N -1.167 118.896 120.500 -0.727 0.000 2.469 24 R HA 0.316 4.659 4.340 0.005 0.000 0.250 24 R C 0.477 176.445 176.300 -0.553 0.000 0.909 24 R CA -0.118 55.514 56.100 -0.780 0.000 1.050 24 R CB 0.530 30.214 30.300 -1.027 0.000 1.256 24 R HN 0.434 nan 8.270 nan 0.000 0.550 25 A N 1.714 124.164 122.820 -0.617 0.000 2.415 25 A HA 0.464 4.787 4.320 0.005 0.000 0.309 25 A C -0.865 176.449 177.584 -0.450 0.000 1.356 25 A CA -0.026 51.803 52.037 -0.347 0.000 0.998 25 A CB -0.309 18.568 19.000 -0.205 0.000 1.145 25 A HN 0.036 nan 8.150 nan 0.000 0.545 26 F N 1.188 121.196 119.950 0.097 0.000 2.492 26 F HA 0.339 4.869 4.527 0.005 0.000 0.327 26 F C 1.186 177.042 175.800 0.092 0.000 1.079 26 F CA -0.981 57.081 58.000 0.105 0.000 0.967 26 F CB 1.821 40.913 39.000 0.153 0.000 1.169 26 F HN 0.654 nan 8.300 nan 0.000 0.472 27 D N -0.238 120.338 120.400 0.294 0.000 2.340 27 D HA 0.106 4.749 4.640 0.005 0.000 0.220 27 D C 1.615 177.993 176.300 0.129 0.000 1.039 27 D CA 0.752 54.853 54.000 0.169 0.000 0.866 27 D CB -0.020 40.861 40.800 0.135 0.000 0.913 27 D HN 0.800 nan 8.370 nan 0.000 0.523 28 G N 0.461 109.344 108.800 0.138 0.000 2.155 28 G HA2 -0.301 3.662 3.960 0.005 0.000 0.257 28 G HA3 -0.301 3.662 3.960 0.005 0.000 0.257 28 G C 0.395 175.282 174.900 -0.021 0.000 0.983 28 G CA 0.658 45.786 45.100 0.048 0.000 0.676 28 G HN 0.830 nan 8.290 nan 0.000 0.528 29 S N 0.684 116.393 115.700 0.015 0.000 2.603 29 S HA 0.710 5.183 4.470 0.005 0.000 0.268 29 S C -1.244 173.327 174.600 -0.049 0.000 1.317 29 S CA -0.666 57.532 58.200 -0.005 0.000 1.012 29 S CB 2.083 65.311 63.200 0.046 0.000 0.926 29 S HN 0.334 nan 8.310 nan 0.000 0.539 33 K N 0.446 120.739 120.400 -0.179 0.000 2.074 33 K HA -0.173 4.150 4.320 0.005 0.000 0.209 33 K C 1.602 178.194 176.600 -0.012 0.000 1.048 33 K CA 1.782 58.006 56.287 -0.105 0.000 0.926 33 K CB 0.041 32.454 32.500 -0.146 0.000 0.713 33 K HN 0.608 nan 8.250 nan 0.000 0.444 34 E N -0.445 119.732 120.200 -0.037 0.000 2.150 34 E HA -0.196 4.157 4.350 0.005 0.000 0.193 34 E C 1.676 178.341 176.600 0.109 0.000 0.985 34 E CA 1.013 57.425 56.400 0.019 0.000 0.814 34 E CB -0.008 29.703 29.700 0.017 0.000 0.752 34 E HN 0.571 nan 8.360 nan 0.000 0.466 35 H N -0.409 118.654 119.070 -0.012 0.000 2.353 35 H HA -0.145 4.413 4.556 0.005 0.000 0.300 35 H C 2.277 177.553 175.328 -0.086 0.000 1.090 35 H CA 0.986 57.032 56.048 -0.003 0.000 1.327 35 H CB 0.165 29.969 29.762 0.070 0.000 1.383 35 H HN 0.155 nan 8.280 nan 0.000 0.508 36 L N 0.984 122.206 121.223 -0.001 0.000 2.093 36 L HA -0.132 4.210 4.340 0.005 0.000 0.208 36 L C 2.053 178.788 176.870 -0.225 0.000 1.085 36 L CA 1.244 55.971 54.840 -0.188 0.000 0.755 36 L CB -0.483 41.394 42.059 -0.303 0.000 0.904 36 L HN 0.217 nan 8.230 nan 0.000 0.435 37 L N -1.316 119.820 121.223 -0.145 0.000 2.083 37 L HA -0.197 4.145 4.340 0.005 0.000 0.209 37 L C 2.307 179.122 176.870 -0.092 0.000 1.083 37 L CA 1.616 56.376 54.840 -0.133 0.000 0.752 37 L CB -1.008 41.015 42.059 -0.060 0.000 0.899 37 L HN 0.268 nan 8.230 nan 0.000 0.433 38 T N 0.247 114.776 114.554 -0.042 0.000 2.708 38 T HA -0.175 4.177 4.350 0.005 0.000 0.266 38 T C 1.914 176.577 174.700 -0.061 0.000 1.037 38 T CA 1.416 63.503 62.100 -0.023 0.000 1.146 38 T CB -0.231 68.637 68.868 -0.001 0.000 0.865 38 T HN 0.188 nan 8.240 nan 0.000 0.435 39 I N 0.737 121.240 120.570 -0.110 0.000 2.163 39 I HA -0.156 4.016 4.170 0.005 0.000 0.243 39 I C 2.248 178.232 176.117 -0.221 0.000 1.085 39 I CA 1.368 62.573 61.300 -0.159 0.000 1.347 39 I CB -0.376 37.511 38.000 -0.188 0.000 1.044 39 I HN 0.202 nan 8.210 nan 0.000 0.408 40 L N -0.133 120.916 121.223 -0.289 0.000 2.217 40 L HA -0.179 4.164 4.340 0.005 0.000 0.211 40 L C 2.181 178.922 176.870 -0.214 0.000 1.107 40 L CA 0.837 55.429 54.840 -0.412 0.000 0.783 40 L CB -0.620 41.166 42.059 -0.456 0.000 0.919 40 L HN 0.274 nan 8.230 nan 0.000 0.442 41 D N 0.575 120.918 120.400 -0.094 0.000 2.097 41 D HA -0.167 4.476 4.640 0.005 0.000 0.195 41 D C 2.185 178.697 176.300 0.353 0.000 0.989 41 D CA 1.504 55.553 54.000 0.082 0.000 0.827 41 D CB 0.214 41.078 40.800 0.108 0.000 0.966 41 D HN 0.214 nan 8.370 nan 0.000 0.456 42 A N 0.767 123.690 122.820 0.172 0.000 1.883 42 A HA -0.045 4.278 4.320 0.005 0.000 0.217 42 A C 2.417 180.061 177.584 0.100 0.000 1.186 42 A CA 2.600 54.735 52.037 0.163 0.000 0.624 42 A CB -1.081 17.927 19.000 0.013 0.000 0.822 42 A HN 0.306 nan 8.150 nan 0.000 0.444 43 A N -0.029 122.754 122.820 -0.062 0.000 1.917 43 A HA -0.238 4.085 4.320 0.005 0.000 0.219 43 A C 1.962 179.401 177.584 -0.242 0.000 1.182 43 A CA 2.073 53.996 52.037 -0.190 0.000 0.633 43 A CB -1.105 17.659 19.000 -0.394 0.000 0.819 43 A HN 0.994 nan 8.150 nan 0.000 0.448 44 H N -4.503 114.461 119.070 -0.177 0.000 2.555 44 H HA -0.012 4.547 4.556 0.005 0.000 0.269 44 H C 1.346 176.654 175.328 -0.033 0.000 0.988 44 H CA 0.580 56.596 56.048 -0.054 0.000 1.178 44 H CB -0.269 29.593 29.762 0.167 0.000 1.373 44 H HN 0.616 nan 8.280 nan 0.000 0.588 45 W N 1.582 122.823 121.300 -0.099 0.000 3.292 45 W HA 0.407 5.069 4.660 0.004 0.000 0.263 45 W C 0.816 177.320 176.519 -0.026 0.000 1.318 45 W CA 0.082 57.368 57.345 -0.098 0.000 1.663 45 W CB 0.185 29.627 29.460 -0.031 0.000 1.114 45 W HN 0.262 nan 8.180 nan 0.000 0.706 46 A N 2.277 125.121 122.820 0.040 0.000 2.406 46 A HA 0.242 4.565 4.320 0.005 0.000 0.243 46 A C -1.762 176.011 177.584 0.315 0.000 1.082 46 A CA -0.974 51.083 52.037 0.034 0.000 0.786 46 A CB -0.433 18.362 19.000 -0.341 0.000 1.029 46 A HN -0.069 nan 8.150 nan 0.000 0.495 47 P HA 0.379 nan 4.420 nan 0.000 0.276 47 P C -0.624 176.930 177.300 0.423 0.000 1.244 47 P CA -0.101 63.183 63.100 0.308 0.000 0.801 47 P CB 1.228 33.052 31.700 0.205 0.000 1.006 48 S N -1.078 114.801 115.700 0.298 0.000 2.547 48 S HA 0.632 5.105 4.470 0.005 0.000 0.270 48 S C -0.655 174.013 174.600 0.114 0.000 1.150 48 S CA -0.984 57.354 58.200 0.231 0.000 0.850 48 S CB 0.863 64.095 63.200 0.053 0.000 1.118 48 S HN 0.608 nan 8.310 nan 0.000 0.461 49 A N 1.515 124.407 122.820 0.120 0.000 2.567 49 A HA 0.521 4.844 4.320 0.005 0.000 0.240 49 A C 1.219 178.740 177.584 -0.106 0.000 1.053 49 A CA 0.565 52.632 52.037 0.051 0.000 0.755 49 A CB -1.215 17.842 19.000 0.095 0.000 0.978 49 A HN 2.025 nan 8.150 nan 0.000 0.507 50 S N 1.177 116.768 115.700 -0.181 0.000 3.358 50 S HA -0.256 4.217 4.470 0.005 0.000 0.309 50 S C 0.798 175.151 174.600 -0.412 0.000 1.247 50 S CA 1.409 59.369 58.200 -0.400 0.000 0.961 50 S CB -1.825 60.899 63.200 -0.792 0.000 1.074 50 S HN 1.882 nan 8.310 nan 0.000 0.625 51 N N 0.124 118.706 118.700 -0.196 0.000 2.710 51 N HA -0.228 4.515 4.740 0.005 0.000 0.249 51 N C 0.325 175.743 175.510 -0.154 0.000 1.059 51 N CA 1.384 54.362 53.050 -0.120 0.000 0.720 51 N CB -1.048 37.397 38.487 -0.069 0.000 0.983 51 N HN 0.724 nan 8.380 nan 0.000 0.544 52 H N 0.250 119.241 119.070 -0.130 0.000 2.457 52 H HA 0.015 4.574 4.556 0.005 0.000 0.294 52 H C 0.481 175.607 175.328 -0.337 0.000 1.064 52 H CA 1.559 57.494 56.048 -0.188 0.000 1.330 52 H CB 0.111 29.772 29.762 -0.168 0.000 1.395 52 H HN 0.543 nan 8.280 nan 0.000 0.541 53 Q N -0.451 119.082 119.800 -0.445 0.000 2.454 53 Q HA -0.121 4.222 4.340 0.005 0.000 0.341 53 Q C -1.946 173.390 176.000 -1.107 0.000 1.437 53 Q CA 0.295 55.441 55.803 -1.095 0.000 0.935 53 Q CB -0.852 27.567 28.738 -0.532 0.000 1.164 53 Q HN 0.460 nan 8.270 nan 0.000 0.373 54 P HA -0.118 nan 4.420 nan 0.000 0.236 54 P C -0.013 177.122 177.300 -0.275 0.000 1.177 54 P CA 0.667 63.504 63.100 -0.438 0.000 0.773 54 P CB -0.106 31.466 31.700 -0.214 0.000 0.878 55 W N 1.873 123.181 121.300 0.013 0.000 2.158 55 W HA 0.427 5.090 4.660 0.005 0.000 0.339 55 W C 0.196 176.546 176.519 -0.281 0.000 1.294 55 W CA -0.547 56.714 57.345 -0.139 0.000 1.231 55 W CB -0.184 29.176 29.460 -0.168 0.000 1.143 55 W HN -0.246 nan 8.180 nan 0.000 0.571 56 R N 2.077 122.456 120.500 -0.202 0.000 2.771 56 R HA 0.581 4.924 4.340 0.005 0.000 0.274 56 R C -1.735 174.220 176.300 -0.575 0.000 0.987 56 R CA -1.510 54.420 56.100 -0.285 0.000 0.908 56 R CB 1.568 31.837 30.300 -0.051 0.000 1.213 56 R HN 0.552 nan 8.270 nan 0.000 0.468 57 F N 0.028 120.136 119.950 0.262 0.000 2.536 57 F HA 0.442 4.972 4.527 0.004 0.000 0.322 57 F C -0.042 175.930 175.800 0.286 0.000 1.144 57 F CA -1.009 57.152 58.000 0.268 0.000 0.924 57 F CB 1.952 41.103 39.000 0.252 0.000 1.181 57 F HN -0.051 nan 8.300 nan 0.000 0.438 58 V N 4.363 124.543 119.914 0.443 0.000 2.357 58 V HA 0.481 4.604 4.120 0.005 0.000 0.284 58 V C -0.874 175.542 176.094 0.538 0.000 1.018 58 V CA -0.900 61.627 62.300 0.378 0.000 0.841 58 V CB 0.849 32.844 31.823 0.287 0.000 0.991 58 V HN 0.668 nan 8.190 nan 0.000 0.437 59 Y N 2.790 123.280 120.300 0.316 0.000 2.570 59 Y HA 0.973 5.526 4.550 0.005 0.000 0.345 59 Y C -0.358 175.391 175.900 -0.251 0.000 1.014 59 Y CA -1.496 56.663 58.100 0.098 0.000 1.063 59 Y CB 2.060 40.513 38.460 -0.011 0.000 1.272 59 Y HN 0.689 nan 8.280 nan 0.000 0.477 60 A N 2.053 124.660 122.820 -0.355 0.000 2.488 60 A HA 0.510 4.833 4.320 0.005 0.000 0.298 60 A C -1.582 175.953 177.584 -0.082 0.000 1.044 60 A CA -0.792 50.971 52.037 -0.456 0.000 0.693 60 A CB 0.846 19.107 19.000 -1.233 0.000 1.272 60 A HN 0.912 nan 8.150 nan 0.000 0.402 61 H N 1.330 120.404 119.070 0.007 0.000 2.547 61 H HA 0.205 4.764 4.556 0.005 0.000 0.362 61 H C 0.849 176.020 175.328 -0.262 0.000 1.181 61 H CA -0.033 55.965 56.048 -0.083 0.000 1.376 61 H CB 1.498 31.194 29.762 -0.110 0.000 1.488 61 H HN 0.826 nan 8.280 nan 0.000 0.583 62 K N 0.953 120.988 120.400 -0.609 0.000 2.173 62 K HA -0.172 4.151 4.320 0.005 0.000 0.207 62 K C 0.848 176.996 176.600 -0.753 0.000 1.046 62 K CA 1.886 57.336 56.287 -1.395 0.000 0.929 62 K CB -0.093 31.785 32.500 -1.037 0.000 0.720 62 K HN 0.643 nan 8.250 nan 0.000 0.453 63 D N -0.385 119.816 120.400 -0.332 0.000 2.336 63 D HA -0.050 4.593 4.640 0.005 0.000 0.229 63 D C 0.426 176.681 176.300 -0.075 0.000 1.061 63 D CA 0.007 53.897 54.000 -0.183 0.000 0.875 63 D CB -0.032 40.678 40.800 -0.150 0.000 0.904 63 D HN -0.131 nan 8.370 nan 0.000 0.525 64 S N 0.110 115.801 115.700 -0.014 0.000 2.564 64 S HA 0.005 4.478 4.470 0.005 0.000 0.278 64 S C 1.273 175.923 174.600 0.083 0.000 1.333 64 S CA -0.479 57.747 58.200 0.044 0.000 1.048 64 S CB 0.906 64.140 63.200 0.057 0.000 0.900 64 S HN 0.020 nan 8.310 nan 0.000 0.505 65 E N 2.341 122.575 120.200 0.057 0.000 2.219 65 E HA -0.141 4.212 4.350 0.005 0.000 0.198 65 E C 0.423 177.089 176.600 0.110 0.000 0.998 65 E CA 1.175 57.617 56.400 0.071 0.000 0.818 65 E CB -0.059 29.668 29.700 0.045 0.000 0.741 65 E HN 0.664 nan 8.360 nan 0.000 0.477 66 D N -0.845 119.628 120.400 0.122 0.000 2.363 66 D HA -0.048 4.595 4.640 0.005 0.000 0.214 66 D C 1.338 177.783 176.300 0.242 0.000 1.093 66 D CA -0.254 53.854 54.000 0.180 0.000 0.837 66 D CB -0.275 40.656 40.800 0.217 0.000 0.948 66 D HN 0.305 nan 8.370 nan 0.000 0.507 67 W N 2.904 124.205 121.300 0.002 0.000 2.302 67 W HA -0.158 4.505 4.660 0.005 0.000 0.320 67 W C -1.246 175.339 176.519 0.109 0.000 1.241 67 W CA 1.425 58.773 57.345 0.005 0.000 1.264 67 W CB -1.026 28.419 29.460 -0.024 0.000 1.154 67 W HN 0.052 nan 8.180 nan 0.000 0.483 68 P HA -0.192 nan 4.420 nan 0.000 0.218 68 P C 1.874 179.160 177.300 -0.022 0.000 1.149 68 P CA 1.392 64.487 63.100 -0.008 0.000 0.817 68 P CB -0.528 31.223 31.700 0.084 0.000 0.785 69 L N -1.145 120.120 121.223 0.070 0.000 2.017 69 L HA -0.074 4.269 4.340 0.005 0.000 0.208 69 L C 2.310 179.211 176.870 0.053 0.000 1.073 69 L CA 1.858 56.736 54.840 0.063 0.000 0.745 69 L CB -1.527 40.599 42.059 0.111 0.000 0.894 69 L HN -0.245 nan 8.230 nan 0.000 0.432 70 F N -0.898 118.983 119.950 -0.114 0.000 2.171 70 F HA -0.177 4.353 4.527 0.005 0.000 0.300 70 F C 2.438 178.108 175.800 -0.217 0.000 1.090 70 F CA 1.629 59.576 58.000 -0.088 0.000 1.293 70 F CB -1.006 37.888 39.000 -0.177 0.000 1.013 70 F HN -0.096 nan 8.300 nan 0.000 0.486 71 V N 0.641 120.391 119.914 -0.273 0.000 2.343 71 V HA -0.274 3.849 4.120 0.005 0.000 0.247 71 V C 2.217 178.236 176.094 -0.124 0.000 1.051 71 V CA 2.199 64.307 62.300 -0.320 0.000 1.036 71 V CB -0.862 30.719 31.823 -0.403 0.000 0.654 71 V HN 0.467 nan 8.190 nan 0.000 0.451 72 E N 0.095 120.254 120.200 -0.068 0.000 2.482 72 E HA -0.073 4.280 4.350 0.005 0.000 0.196 72 E C 1.874 178.516 176.600 0.071 0.000 1.047 72 E CA 0.585 56.981 56.400 -0.008 0.000 0.869 72 E CB -0.212 29.468 29.700 -0.033 0.000 0.836 72 E HN 0.562 nan 8.360 nan 0.000 0.520 73 L N 1.051 122.308 121.223 0.057 0.000 2.552 73 L HA 0.134 4.477 4.340 0.005 0.000 0.227 73 L C 1.086 178.078 176.870 0.204 0.000 1.146 73 L CA 0.108 55.017 54.840 0.116 0.000 0.858 73 L CB -0.174 41.814 42.059 -0.119 0.000 0.969 73 L HN 0.166 nan 8.230 nan 0.000 0.451 77 G N 1.396 110.196 108.800 -0.000 0.000 2.459 77 G HA2 -0.302 3.661 3.960 0.005 0.000 0.217 77 G HA3 -0.302 3.661 3.960 0.005 0.000 0.217 77 G C 1.238 176.157 174.900 0.032 0.000 1.183 77 G CA 1.462 46.591 45.100 0.049 0.000 0.776 77 G HN 0.328 nan 8.290 nan 0.000 0.552 78 N N 0.043 118.694 118.700 -0.083 0.000 2.188 78 N HA -0.084 4.659 4.740 0.005 0.000 0.184 78 N C 2.364 177.437 175.510 -0.730 0.000 1.018 78 N CA 0.821 53.632 53.050 -0.398 0.000 0.858 78 N CB -0.130 38.156 38.487 -0.336 0.000 0.989 78 N HN 0.402 nan 8.380 nan 0.000 0.426 79 Q N 0.994 120.572 119.800 -0.371 0.000 2.152 79 Q HA -0.188 4.155 4.340 0.005 0.000 0.206 79 Q C 1.654 177.504 176.000 -0.250 0.000 0.985 79 Q CA 1.301 56.925 55.803 -0.299 0.000 0.863 79 Q CB -0.045 28.612 28.738 -0.135 0.000 0.904 79 Q HN 0.362 nan 8.270 nan 0.000 0.422 80 K N -0.072 120.239 120.400 -0.148 0.000 2.113 80 K HA -0.183 4.140 4.320 0.005 0.000 0.208 80 K C 1.936 178.590 176.600 0.089 0.000 1.047 80 K CA 1.837 58.132 56.287 0.013 0.000 0.928 80 K CB -0.153 32.415 32.500 0.114 0.000 0.716 80 K HN 0.554 nan 8.250 nan 0.000 0.446 81 W N -1.339 119.986 121.300 0.042 0.000 2.777 81 W HA 0.363 5.026 4.660 0.005 0.000 0.260 81 W C 1.654 178.254 176.519 0.134 0.000 1.194 81 W CA 0.352 57.740 57.345 0.071 0.000 1.447 81 W CB -0.487 28.990 29.460 0.029 0.000 1.009 81 W HN -0.079 nan 8.180 nan 0.000 0.613 82 A N 2.896 125.325 122.820 -0.651 0.000 2.067 82 A HA -0.198 4.125 4.320 0.005 0.000 0.219 82 A C 2.119 179.637 177.584 -0.111 0.000 1.158 82 A CA 1.937 53.668 52.037 -0.510 0.000 0.661 82 A CB -0.819 17.572 19.000 -1.016 0.000 0.801 82 A HN 0.449 nan 8.150 nan 0.000 0.452 83 K N -0.743 119.622 120.400 -0.058 0.000 2.360 83 K HA -0.070 4.253 4.320 0.005 0.000 0.201 83 K C 0.341 177.161 176.600 0.367 0.000 1.046 83 K CA 1.351 57.719 56.287 0.135 0.000 0.945 83 K CB -0.226 32.325 32.500 0.085 0.000 0.750 83 K HN 0.281 nan 8.250 nan 0.000 0.464 84 N N 0.877 119.753 118.700 0.292 0.000 2.230 84 N HA 0.135 4.878 4.740 0.005 0.000 0.202 84 N C 0.005 175.687 175.510 0.287 0.000 1.119 84 N CA 0.205 53.426 53.050 0.285 0.000 0.851 84 N CB 0.786 39.431 38.487 0.265 0.000 0.990 84 N HN 0.307 nan 8.380 nan 0.000 0.497 85 A N -0.028 122.945 122.820 0.255 0.000 2.327 85 A HA 0.346 4.669 4.320 0.005 0.000 0.255 85 A C 1.292 178.860 177.584 -0.027 0.000 1.099 85 A CA -0.105 51.909 52.037 -0.039 0.000 0.801 85 A CB 0.391 19.259 19.000 -0.219 0.000 1.062 85 A HN 0.157 nan 8.150 nan 0.000 0.496 86 S N -1.459 114.137 115.700 -0.173 0.000 2.458 86 S HA 0.214 4.687 4.470 0.005 0.000 0.223 86 S C 0.237 174.704 174.600 -0.220 0.000 1.019 86 S CA 0.605 58.681 58.200 -0.208 0.000 0.937 86 S CB 0.045 63.135 63.200 -0.185 0.000 0.788 86 S HN 0.512 nan 8.310 nan 0.000 0.511 87 V N 1.654 121.493 119.914 -0.124 0.000 2.808 87 V HA 0.480 4.603 4.120 0.005 0.000 0.308 87 V C -1.165 174.959 176.094 0.049 0.000 1.099 87 V CA -0.699 61.553 62.300 -0.080 0.000 0.920 87 V CB 2.130 33.764 31.823 -0.315 0.000 1.014 87 V HN 0.163 nan 8.190 nan 0.000 0.425 88 L N 5.399 126.689 121.223 0.112 0.000 2.362 88 L HA 0.843 5.186 4.340 0.005 0.000 0.271 88 L C -1.009 175.831 176.870 -0.050 0.000 1.002 88 L CA -0.682 54.108 54.840 -0.084 0.000 0.818 88 L CB 1.898 43.820 42.059 -0.229 0.000 1.298 88 L HN 0.659 nan 8.230 nan 0.000 0.420 89 L N -0.381 120.730 121.223 -0.187 0.000 2.568 89 L HA 0.705 5.047 4.340 0.005 0.000 0.257 89 L C -1.621 174.980 176.870 -0.448 0.000 1.024 89 L CA -0.535 54.271 54.840 -0.057 0.000 0.854 89 L CB 1.659 43.801 42.059 0.137 0.000 1.460 89 L HN 0.186 nan 8.230 nan 0.000 0.409 90 F N 0.504 120.592 119.950 0.230 0.000 2.482 90 F HA 0.734 5.264 4.527 0.005 0.000 0.331 90 F C -0.054 175.863 175.800 0.194 0.000 1.115 90 F CA -0.985 57.092 58.000 0.127 0.000 0.955 90 F CB 2.258 41.269 39.000 0.018 0.000 1.136 90 F HN 0.265 nan 8.300 nan 0.000 0.452 91 V N 5.311 125.410 119.914 0.308 0.000 2.406 91 V HA 0.386 4.509 4.120 0.005 0.000 0.272 91 V C 0.105 176.311 176.094 0.187 0.000 1.043 91 V CA -0.372 62.092 62.300 0.274 0.000 0.915 91 V CB 0.816 32.804 31.823 0.274 0.000 0.988 91 V HN 0.559 nan 8.190 nan 0.000 0.466 92 I N 4.055 124.697 120.570 0.121 0.000 2.846 92 I HA 0.699 4.872 4.170 0.005 0.000 0.307 92 I C -0.053 176.161 176.117 0.161 0.000 1.053 92 I CA -0.208 61.178 61.300 0.143 0.000 1.050 92 I CB 2.559 40.635 38.000 0.127 0.000 1.239 92 I HN 0.717 nan 8.210 nan 0.000 0.439 93 S N 3.428 119.258 115.700 0.216 0.000 2.546 93 S HA 0.563 5.036 4.470 0.005 0.000 0.274 93 S C -0.788 173.826 174.600 0.024 0.000 1.121 93 S CA -1.001 57.312 58.200 0.188 0.000 0.887 93 S CB 1.912 65.278 63.200 0.277 0.000 1.094 93 S HN 0.629 nan 8.310 nan 0.000 0.474 94 R N 1.048 121.393 120.500 -0.259 0.000 2.316 94 R HA 0.175 4.518 4.340 0.005 0.000 0.314 94 R C -0.015 175.794 176.300 -0.817 0.000 1.069 94 R CA -0.066 55.475 56.100 -0.930 0.000 0.959 94 R CB 0.208 29.881 30.300 -1.047 0.000 0.987 94 R HN 0.862 nan 8.270 nan 0.000 0.446 95 D N 2.679 122.582 120.400 -0.829 0.000 2.319 95 D HA -0.022 4.621 4.640 0.005 0.000 0.230 95 D C -0.400 175.585 176.300 -0.524 0.000 1.094 95 D CA 0.223 53.566 54.000 -1.095 0.000 0.856 95 D CB -0.041 40.381 40.800 -0.630 0.000 0.915 95 D HN 0.724 nan 8.370 nan 0.000 0.517 96 H N -4.896 113.874 119.070 -0.500 0.000 2.990 96 H HA 0.582 5.141 4.556 0.005 0.000 0.336 96 H C -1.101 174.023 175.328 -0.339 0.000 1.306 96 H CA -1.209 54.641 56.048 -0.330 0.000 1.118 96 H CB 1.024 30.619 29.762 -0.277 0.000 1.856 96 H HN -0.139 nan 8.280 nan 0.000 0.538 97 T N 0.777 115.182 114.554 -0.248 0.000 2.902 97 T HA 0.529 4.882 4.350 0.005 0.000 0.283 97 T C -0.654 174.012 174.700 -0.057 0.000 1.009 97 T CA -0.791 61.108 62.100 -0.334 0.000 1.051 97 T CB 0.426 69.018 68.868 -0.460 0.000 0.999 97 T HN 0.577 nan 8.240 nan 0.000 0.474 98 I N 3.367 123.893 120.570 -0.074 0.000 2.545 98 I HA 0.554 4.727 4.170 0.005 0.000 0.292 98 I C 0.195 176.311 176.117 -0.003 0.000 1.040 98 I CA -0.522 60.796 61.300 0.030 0.000 1.068 98 I CB 2.046 40.107 38.000 0.102 0.000 1.251 98 I HN 0.846 nan 8.210 nan 0.000 0.424 99 S N 5.466 121.175 115.700 0.016 0.000 2.707 99 S HA 0.207 4.680 4.470 0.005 0.000 0.276 99 S C 1.286 175.926 174.600 0.066 0.000 1.179 99 S CA -0.246 57.981 58.200 0.044 0.000 0.992 99 S CB 0.831 64.060 63.200 0.048 0.000 1.030 99 S HN 0.849 nan 8.310 nan 0.000 0.554 100 H N 0.513 119.587 119.070 0.007 0.000 2.426 100 H HA -0.084 4.476 4.556 0.006 0.000 0.298 100 H C 1.174 176.506 175.328 0.007 0.000 1.107 100 H CA 2.232 58.285 56.048 0.009 0.000 1.298 100 H CB 0.006 29.774 29.762 0.010 0.000 1.377 100 H HN 0.824 nan 8.280 nan 0.000 0.519 101 E N -0.825 119.379 120.200 0.005 0.000 2.489 101 E HA 0.100 4.453 4.350 0.005 0.000 0.193 101 E C 1.091 177.661 176.600 -0.050 0.000 1.057 101 E CA 0.332 56.708 56.400 -0.041 0.000 0.866 101 E CB 0.428 30.150 29.700 0.038 0.000 0.916 101 E HN 0.697 nan 8.360 nan 0.000 0.500 102 G N 2.337 111.114 108.800 -0.039 0.000 2.132 102 G HA2 -0.300 3.663 3.960 0.005 0.000 0.234 102 G HA3 -0.300 3.663 3.960 0.005 0.000 0.234 102 G C -0.003 174.881 174.900 -0.028 0.000 0.989 102 G CA 0.253 45.333 45.100 -0.033 0.000 0.676 102 G HN 0.256 nan 8.290 nan 0.000 0.522 103 E N 1.107 121.298 120.200 -0.016 0.000 2.290 103 E HA 0.535 4.888 4.350 0.005 0.000 0.277 103 E C 0.441 177.027 176.600 -0.022 0.000 1.035 103 E CA -0.177 56.210 56.400 -0.021 0.000 0.873 103 E CB 0.348 30.044 29.700 -0.008 0.000 1.029 103 E HN 0.348 nan 8.360 nan 0.000 0.419 104 K N 4.256 124.624 120.400 -0.053 0.000 2.185 104 K HA 0.338 4.661 4.320 0.005 0.000 0.269 104 K C -0.449 176.123 176.600 -0.046 0.000 0.987 104 K CA -0.759 55.489 56.287 -0.065 0.000 0.865 104 K CB 1.571 33.930 32.500 -0.236 0.000 1.090 104 K HN 0.345 nan 8.250 nan 0.000 0.450 105 K N 3.816 124.209 120.400 -0.012 0.000 2.426 105 K HA 0.355 4.678 4.320 0.005 0.000 0.254 105 K C -2.745 173.851 176.600 -0.006 0.000 0.936 105 K CA -2.156 54.121 56.287 -0.016 0.000 0.801 105 K CB 1.621 34.112 32.500 -0.015 0.000 1.139 105 K HN 0.169 nan 8.250 nan 0.000 0.424 106 P HA -0.076 nan 4.420 nan 0.000 0.264 106 P C -0.973 176.334 177.300 0.011 0.000 1.183 106 P CA 0.047 63.148 63.100 0.001 0.000 0.763 106 P CB 0.897 32.602 31.700 0.008 0.000 0.807 107 S N 2.497 118.206 115.700 0.016 0.000 2.499 107 S HA 0.481 4.954 4.470 0.005 0.000 0.279 107 S C 1.205 175.915 174.600 0.183 0.000 1.219 107 S CA -0.197 58.049 58.200 0.077 0.000 1.062 107 S CB 0.364 63.594 63.200 0.050 0.000 0.978 107 S HN 0.408 nan 8.310 nan 0.000 0.489 108 A N 3.522 126.410 122.820 0.113 0.000 2.072 108 A HA 0.124 4.447 4.320 0.005 0.000 0.216 108 A C 1.823 179.443 177.584 0.060 0.000 1.156 108 A CA 1.282 53.364 52.037 0.075 0.000 0.701 108 A CB -0.503 18.516 19.000 0.031 0.000 0.816 108 A HN 1.049 nan 8.150 nan 0.000 0.458 109 T N -3.622 110.997 114.554 0.107 0.000 3.043 109 T HA 0.086 4.439 4.350 0.005 0.000 0.272 109 T C 1.457 176.260 174.700 0.171 0.000 0.990 109 T CA 0.444 62.616 62.100 0.120 0.000 0.897 109 T CB -0.638 68.319 68.868 0.149 0.000 1.111 109 T HN 0.693 nan 8.240 nan 0.000 0.529 110 H N 1.521 120.655 119.070 0.107 0.000 2.387 110 H HA 0.006 4.565 4.556 0.005 0.000 0.299 110 H C 1.652 177.074 175.328 0.157 0.000 1.099 110 H CA 1.645 57.744 56.048 0.085 0.000 1.315 110 H CB -0.617 29.134 29.762 -0.017 0.000 1.380 110 H HN 0.383 nan 8.280 nan 0.000 0.513 111 S N 0.691 116.180 115.700 -0.351 0.000 2.377 111 S HA -0.045 4.428 4.470 0.005 0.000 0.223 111 S C 1.848 176.525 174.600 0.128 0.000 1.030 111 S CA 0.714 58.856 58.200 -0.097 0.000 0.970 111 S CB -0.563 62.519 63.200 -0.196 0.000 0.830 111 S HN 0.387 nan 8.310 nan 0.000 0.473 112 F N 3.041 122.995 119.950 0.007 0.000 2.065 112 F HA -0.214 4.316 4.527 0.005 0.000 0.298 112 F C 1.886 177.791 175.800 0.176 0.000 1.112 112 F CA 1.760 59.812 58.000 0.087 0.000 1.212 112 F CB -0.365 38.669 39.000 0.058 0.000 0.975 112 F HN 0.104 nan 8.300 nan 0.000 0.476 113 D N 0.336 120.931 120.400 0.325 0.000 2.117 113 D HA -0.128 4.515 4.640 0.005 0.000 0.198 113 D C 2.399 178.996 176.300 0.496 0.000 0.982 113 D CA 1.398 55.626 54.000 0.380 0.000 0.828 113 D CB -0.745 40.296 40.800 0.402 0.000 0.967 113 D HN 0.385 nan 8.370 nan 0.000 0.464 114 A N 0.836 123.929 122.820 0.456 0.000 1.940 114 A HA -0.098 4.225 4.320 0.005 0.000 0.219 114 A C 2.370 180.163 177.584 0.349 0.000 1.176 114 A CA 2.206 54.519 52.037 0.461 0.000 0.631 114 A CB -1.098 18.105 19.000 0.338 0.000 0.814 114 A HN 0.316 nan 8.150 nan 0.000 0.446 115 G N -0.645 108.308 108.800 0.254 0.000 2.418 115 G HA2 0.014 3.977 3.960 0.005 0.000 0.217 115 G HA3 0.014 3.977 3.960 0.005 0.000 0.217 115 G C 1.752 176.785 174.900 0.220 0.000 1.158 115 G CA 1.408 46.685 45.100 0.295 0.000 0.771 115 G HN 0.813 nan 8.290 nan 0.000 0.545 116 A N 1.295 124.139 122.820 0.040 0.000 1.883 116 A HA 0.187 4.510 4.320 0.005 0.000 0.217 116 A C 2.832 180.421 177.584 0.008 0.000 1.186 116 A CA 2.440 54.478 52.037 0.001 0.000 0.624 116 A CB -0.869 18.114 19.000 -0.029 0.000 0.822 116 A HN 0.823 nan 8.150 nan 0.000 0.444 117 A N -0.827 121.956 122.820 -0.061 0.000 1.902 117 A HA -0.183 4.140 4.320 0.005 0.000 0.217 117 A C 2.132 179.752 177.584 0.060 0.000 1.181 117 A CA 1.462 53.364 52.037 -0.226 0.000 0.623 117 A CB -1.004 17.675 19.000 -0.535 0.000 0.818 117 A HN 0.966 nan 8.150 nan 0.000 0.443 118 W N -0.486 120.852 121.300 0.063 0.000 2.358 118 W HA -0.236 4.427 4.660 0.005 0.000 0.303 118 W C 1.786 178.327 176.519 0.036 0.000 1.208 118 W CA 1.561 58.955 57.345 0.082 0.000 1.274 118 W CB -0.588 28.952 29.460 0.134 0.000 1.138 118 W HN 0.342 nan 8.180 nan 0.000 0.515 119 F N 2.548 122.161 119.950 -0.562 0.000 2.134 119 F HA -0.217 4.313 4.527 0.005 0.000 0.299 119 F C 2.696 178.247 175.800 -0.414 0.000 1.097 119 F CA 2.734 60.330 58.000 -0.675 0.000 1.264 119 F CB -0.715 38.065 39.000 -0.368 0.000 1.001 119 F HN -0.228 nan 8.300 nan 0.000 0.479 120 S N 0.909 116.527 115.700 -0.137 0.000 2.370 120 S HA -0.231 4.242 4.470 0.005 0.000 0.226 120 S C 2.111 176.559 174.600 -0.253 0.000 1.033 120 S CA 1.430 59.550 58.200 -0.135 0.000 1.011 120 S CB -0.767 62.392 63.200 -0.068 0.000 0.852 120 S HN 0.513 nan 8.310 nan 0.000 0.457 121 L N 1.283 122.353 121.223 -0.255 0.000 1.990 121 L HA -0.093 4.250 4.340 0.005 0.000 0.213 121 L C 1.415 178.101 176.870 -0.307 0.000 1.072 121 L CA 1.177 55.874 54.840 -0.239 0.000 0.755 121 L CB -0.731 41.262 42.059 -0.109 0.000 0.889 121 L HN 0.340 nan 8.230 nan 0.000 0.432 125 A N 1.047 123.797 122.820 -0.117 0.000 1.865 125 A HA -0.262 4.061 4.320 0.005 0.000 0.217 125 A C 1.952 179.501 177.584 -0.059 0.000 1.191 125 A CA 1.948 53.966 52.037 -0.032 0.000 0.623 125 A CB -1.257 17.719 19.000 -0.039 0.000 0.826 125 A HN 0.664 nan 8.150 nan 0.000 0.444 126 H N 0.021 118.964 119.070 -0.211 0.000 2.321 126 H HA -0.149 4.410 4.556 0.005 0.000 0.295 126 H C 1.943 177.127 175.328 -0.240 0.000 1.102 126 H CA 2.172 58.057 56.048 -0.272 0.000 1.266 126 H CB -0.250 29.353 29.762 -0.265 0.000 1.363 126 H HN 0.421 nan 8.280 nan 0.000 0.492 127 L N 0.533 121.600 121.223 -0.260 0.000 2.191 127 L HA -0.171 4.172 4.340 0.005 0.000 0.212 127 L C 2.526 179.209 176.870 -0.312 0.000 1.103 127 L CA 0.578 55.252 54.840 -0.277 0.000 0.769 127 L CB -0.158 41.807 42.059 -0.156 0.000 0.908 127 L HN 0.265 nan 8.230 nan 0.000 0.438 128 L N -0.752 120.291 121.223 -0.301 0.000 2.591 128 L HA 0.145 4.488 4.340 0.005 0.000 0.228 128 L C 1.374 177.879 176.870 -0.608 0.000 1.133 128 L CA 0.572 55.183 54.840 -0.382 0.000 0.880 128 L CB -0.176 41.721 42.059 -0.270 0.000 1.033 128 L HN 0.461 nan 8.230 nan 0.000 0.450 129 G N -1.563 106.887 108.800 -0.583 0.000 2.144 129 G HA2 -0.263 3.700 3.960 0.005 0.000 0.218 129 G HA3 -0.263 3.700 3.960 0.005 0.000 0.218 129 G C -0.147 174.387 174.900 -0.610 0.000 0.988 129 G CA -0.488 44.256 45.100 -0.593 0.000 0.659 129 G HN 0.184 nan 8.290 nan 0.000 0.522 130 Y N -0.263 119.900 120.300 -0.228 0.000 2.618 130 Y HA 0.806 5.359 4.550 0.005 0.000 0.326 130 Y C 0.706 176.435 175.900 -0.285 0.000 1.168 130 Y CA -1.000 57.033 58.100 -0.112 0.000 1.269 130 Y CB 1.094 39.514 38.460 -0.068 0.000 1.388 130 Y HN 0.228 nan 8.280 nan 0.000 0.528 131 H N -0.650 118.594 119.070 0.290 0.000 2.600 131 H HA 0.723 5.282 4.556 0.005 0.000 0.357 131 H C -0.967 174.492 175.328 0.218 0.000 1.106 131 H CA -0.840 55.330 56.048 0.203 0.000 1.193 131 H CB 1.554 31.381 29.762 0.108 0.000 1.594 131 H HN 0.763 nan 8.280 nan 0.000 0.526 132 A N 2.178 125.144 122.820 0.242 0.000 2.312 132 A HA 0.529 4.852 4.320 0.005 0.000 0.328 132 A C -1.074 176.765 177.584 0.426 0.000 1.158 132 A CA -0.430 51.769 52.037 0.270 0.000 0.821 132 A CB 0.757 19.883 19.000 0.209 0.000 1.170 132 A HN 0.769 nan 8.150 nan 0.000 0.490 133 H N 0.968 120.263 119.070 0.374 0.000 3.013 133 H HA 0.504 5.063 4.556 0.005 0.000 0.326 133 H C 0.309 175.798 175.328 0.269 0.000 0.973 133 H CA 0.032 56.307 56.048 0.379 0.000 1.369 133 H CB 1.090 31.115 29.762 0.437 0.000 1.598 133 H HN 0.930 nan 8.280 nan 0.000 0.518 137 G N 1.806 110.584 108.800 -0.038 0.000 3.008 137 G HA2 0.507 4.470 3.960 0.005 0.000 0.272 137 G HA3 0.507 4.470 3.960 0.005 0.000 0.272 137 G C 0.215 174.986 174.900 -0.214 0.000 0.764 137 G CA 0.433 45.466 45.100 -0.113 0.000 2.029 137 G HN 1.095 nan 8.290 nan 0.000 0.587 138 I N -2.540 117.880 120.570 -0.251 0.000 3.006 138 I HA 0.626 4.799 4.170 0.005 0.000 0.306 138 I C -1.368 174.541 176.117 -0.346 0.000 1.250 138 I CA -1.705 59.433 61.300 -0.270 0.000 0.996 138 I CB 2.078 40.070 38.000 -0.014 0.000 1.261 138 I HN -0.057 nan 8.210 nan 0.000 0.442 139 F N 3.300 123.196 119.950 -0.090 0.000 2.406 139 F HA 0.449 4.979 4.527 0.005 0.000 0.358 139 F C 1.391 177.095 175.800 -0.159 0.000 1.161 139 F CA -0.445 57.490 58.000 -0.109 0.000 1.185 139 F CB 0.700 39.632 39.000 -0.115 0.000 1.421 139 F HN 0.475 nan 8.300 nan 0.000 0.576 140 K N 0.646 121.047 120.400 0.001 0.000 2.057 140 K HA -0.154 4.169 4.320 0.005 0.000 0.207 140 K C 1.192 177.753 176.600 -0.065 0.000 1.049 140 K CA 1.500 57.749 56.287 -0.062 0.000 0.931 140 K CB 0.046 32.529 32.500 -0.029 0.000 0.714 140 K HN 0.443 nan 8.250 nan 0.000 0.440 141 D N 0.448 120.836 120.400 -0.020 0.000 2.117 141 D HA -0.103 4.540 4.640 0.005 0.000 0.198 141 D C 1.952 178.210 176.300 -0.070 0.000 0.982 141 D CA 1.066 55.044 54.000 -0.035 0.000 0.828 141 D CB -0.038 40.753 40.800 -0.015 0.000 0.967 141 D HN 0.165 nan 8.370 nan 0.000 0.464 142 R N 0.193 120.651 120.500 -0.069 0.000 2.092 142 R HA -0.001 4.342 4.340 0.005 0.000 0.231 142 R C 2.527 178.717 176.300 -0.184 0.000 1.119 142 R CA 0.556 56.582 56.100 -0.123 0.000 0.970 142 R CB -0.278 29.936 30.300 -0.143 0.000 0.864 142 R HN 0.232 nan 8.270 nan 0.000 0.440 143 I N 0.391 120.815 120.570 -0.244 0.000 2.163 143 I HA -0.291 3.882 4.170 0.005 0.000 0.243 143 I C 2.306 178.250 176.117 -0.289 0.000 1.085 143 I CA 1.287 62.338 61.300 -0.414 0.000 1.347 143 I CB -0.310 37.301 38.000 -0.647 0.000 1.044 143 I HN -0.044 nan 8.210 nan 0.000 0.408 144 V N 0.549 120.349 119.914 -0.189 0.000 2.332 144 V HA -0.298 3.825 4.120 0.005 0.000 0.248 144 V C 2.510 178.537 176.094 -0.111 0.000 1.055 144 V CA 2.234 64.461 62.300 -0.122 0.000 1.038 144 V CB -0.586 31.196 31.823 -0.068 0.000 0.651 144 V HN 0.435 nan 8.190 nan 0.000 0.450 145 E N 0.360 120.493 120.200 -0.110 0.000 2.028 145 E HA -0.151 4.202 4.350 0.005 0.000 0.190 145 E C 2.220 178.757 176.600 -0.105 0.000 0.984 145 E CA 1.253 57.597 56.400 -0.093 0.000 0.800 145 E CB -0.178 29.470 29.700 -0.087 0.000 0.758 145 E HN 0.315 nan 8.360 nan 0.000 0.448 146 K N -0.092 120.227 120.400 -0.136 0.000 2.217 146 K HA 0.035 4.358 4.320 0.005 0.000 0.202 146 K C 1.608 178.129 176.600 -0.131 0.000 1.051 146 K CA 0.673 56.881 56.287 -0.132 0.000 0.952 146 K CB 0.077 32.480 32.500 -0.160 0.000 0.736 146 K HN 0.285 nan 8.250 nan 0.000 0.453 147 L N 0.888 122.011 121.223 -0.167 0.000 2.667 147 L HA 0.080 4.423 4.340 0.005 0.000 0.232 147 L C -0.668 176.142 176.870 -0.100 0.000 1.138 147 L CA -0.141 54.614 54.840 -0.142 0.000 0.921 147 L CB -0.087 41.843 42.059 -0.215 0.000 1.180 147 L HN 0.082 nan 8.230 nan 0.000 0.487 148 D N 1.093 121.436 120.400 -0.094 0.000 2.746 148 D HA -0.169 4.474 4.640 0.005 0.000 0.236 148 D C 0.052 176.294 176.300 -0.097 0.000 1.129 148 D CA 0.830 54.782 54.000 -0.079 0.000 0.691 148 D CB -1.229 39.532 40.800 -0.064 0.000 1.077 148 D HN 0.290 nan 8.370 nan 0.000 0.432 149 I N 1.001 121.511 120.570 -0.101 0.000 2.471 149 I HA 0.149 4.322 4.170 0.005 0.000 0.286 149 I C -1.495 174.585 176.117 -0.062 0.000 1.079 149 I CA -1.427 59.805 61.300 -0.113 0.000 1.398 149 I CB 0.541 38.495 38.000 -0.078 0.000 1.403 149 I HN -0.199 nan 8.210 nan 0.000 0.530 150 P HA 0.135 nan 4.420 nan 0.000 0.274 150 P C -1.044 176.376 177.300 0.199 0.000 1.256 150 P CA -0.524 62.602 63.100 0.043 0.000 0.795 150 P CB 0.421 32.140 31.700 0.031 0.000 1.038 151 D N -0.083 120.406 120.400 0.147 0.000 2.472 151 D HA 0.293 4.936 4.640 0.005 0.000 0.237 151 D C 1.530 177.936 176.300 0.176 0.000 1.141 151 D CA 1.554 55.621 54.000 0.113 0.000 0.875 151 D CB -0.197 40.620 40.800 0.029 0.000 1.192 151 D HN 0.701 nan 8.370 nan 0.000 0.450 152 G N 0.764 109.611 108.800 0.078 0.000 2.157 152 G HA2 -0.259 3.704 3.960 0.005 0.000 0.248 152 G HA3 -0.259 3.704 3.960 0.005 0.000 0.248 152 G C -0.044 174.773 174.900 -0.139 0.000 0.979 152 G CA -0.325 44.777 45.100 0.004 0.000 0.650 152 G HN 0.369 nan 8.290 nan 0.000 0.529 153 F N 0.526 120.493 119.950 0.028 0.000 2.482 153 F HA 0.628 5.157 4.527 0.004 0.000 0.331 153 F C 0.404 176.205 175.800 0.002 0.000 1.115 153 F CA -0.860 57.136 58.000 -0.008 0.000 0.955 153 F CB 2.004 40.996 39.000 -0.014 0.000 1.136 153 F HN 0.031 nan 8.300 nan 0.000 0.452 154 K N 2.795 123.289 120.400 0.158 0.000 2.182 154 K HA 0.630 4.952 4.320 0.005 0.000 0.262 154 K C -1.339 175.347 176.600 0.142 0.000 0.957 154 K CA -0.613 55.757 56.287 0.138 0.000 0.842 154 K CB 1.498 34.101 32.500 0.171 0.000 1.099 154 K HN 0.482 nan 8.250 nan 0.000 0.438 155 V N 5.313 125.283 119.914 0.093 0.000 2.405 155 V HA 0.037 4.160 4.120 0.005 0.000 0.264 155 V C 0.861 177.007 176.094 0.087 0.000 1.048 155 V CA -0.117 62.228 62.300 0.076 0.000 0.966 155 V CB 0.945 32.769 31.823 0.000 0.000 1.015 155 V HN 0.893 nan 8.190 nan 0.000 0.477 156 E N 3.489 123.754 120.200 0.108 0.000 2.057 156 E HA 0.326 4.679 4.350 0.005 0.000 0.190 156 E C 0.643 177.268 176.600 0.042 0.000 0.969 156 E CA 1.083 57.532 56.400 0.083 0.000 0.812 156 E CB 0.497 30.258 29.700 0.102 0.000 0.777 156 E HN 0.776 nan 8.360 nan 0.000 0.455 157 A N 0.030 122.883 122.820 0.055 0.000 2.597 157 A HA 0.596 4.919 4.320 0.005 0.000 0.292 157 A C -0.238 177.397 177.584 0.085 0.000 1.057 157 A CA -0.199 51.839 52.037 0.001 0.000 0.674 157 A CB 1.203 20.086 19.000 -0.195 0.000 1.278 157 A HN 0.104 nan 8.150 nan 0.000 0.416 158 G N -0.665 108.171 108.800 0.059 0.000 2.451 158 G HA2 0.602 4.565 3.960 0.005 0.000 0.303 158 G HA3 0.602 4.565 3.960 0.005 0.000 0.303 158 G C -0.943 173.833 174.900 -0.206 0.000 1.166 158 G CA -0.426 44.599 45.100 -0.125 0.000 0.884 158 G HN 1.336 nan 8.290 nan 0.000 0.514 159 V N 0.234 119.993 119.914 -0.258 0.000 2.668 159 V HA 0.658 4.781 4.120 0.005 0.000 0.304 159 V C 0.065 176.093 176.094 -0.111 0.000 1.071 159 V CA -0.862 61.373 62.300 -0.108 0.000 0.894 159 V CB 1.444 33.265 31.823 -0.003 0.000 1.008 159 V HN 1.162 nan 8.190 nan 0.000 0.425 160 A N 6.336 129.149 122.820 -0.012 0.000 2.292 160 A HA 0.949 5.272 4.320 0.005 0.000 0.319 160 A C -0.711 176.808 177.584 -0.109 0.000 1.206 160 A CA -0.428 51.563 52.037 -0.077 0.000 0.835 160 A CB 0.542 19.532 19.000 -0.016 0.000 1.164 160 A HN 0.783 nan 8.150 nan 0.000 0.505 161 I N 1.691 122.099 120.570 -0.270 0.000 2.545 161 I HA 0.781 4.954 4.170 0.005 0.000 0.292 161 I C 0.513 176.329 176.117 -0.501 0.000 1.040 161 I CA -0.493 60.624 61.300 -0.306 0.000 1.068 161 I CB 2.494 40.363 38.000 -0.219 0.000 1.251 161 I HN 0.838 nan 8.210 nan 0.000 0.424 162 G N 2.731 111.276 108.800 -0.425 0.000 2.489 162 G HA2 0.460 4.423 3.960 0.005 0.000 0.305 162 G HA3 0.460 4.423 3.960 0.005 0.000 0.305 162 G C -1.590 173.561 174.900 0.418 0.000 1.311 162 G CA -0.457 44.535 45.100 -0.181 0.000 0.813 162 G HN 0.384 nan 8.290 nan 0.000 0.480 163 T N 1.071 115.925 114.554 0.500 0.000 2.767 163 T HA 0.480 4.833 4.350 0.005 0.000 0.284 163 T C 0.040 174.994 174.700 0.424 0.000 0.973 163 T CA -0.250 62.135 62.100 0.475 0.000 0.996 163 T CB 1.403 70.467 68.868 0.327 0.000 0.927 163 T HN 0.576 nan 8.240 nan 0.000 0.456 164 L N 3.845 125.249 121.223 0.300 0.000 2.485 164 L HA 0.462 4.805 4.340 0.005 0.000 0.275 164 L C 0.562 177.454 176.870 0.036 0.000 1.207 164 L CA 1.065 55.916 54.840 0.018 0.000 0.855 164 L CB 0.678 42.658 42.059 -0.132 0.000 1.114 164 L HN 0.723 nan 8.230 nan 0.000 0.485 165 T N 1.978 116.513 114.554 -0.032 0.000 2.669 165 T HA 0.294 4.647 4.350 0.005 0.000 0.283 165 T C -1.286 173.402 174.700 -0.019 0.000 1.019 165 T CA -0.610 61.493 62.100 0.006 0.000 1.039 165 T CB 1.113 70.005 68.868 0.040 0.000 1.374 165 T HN 0.751 nan 8.240 nan 0.000 0.523 166 D N 0.499 120.901 120.400 0.003 0.000 2.424 166 D HA 0.164 4.807 4.640 0.005 0.000 0.244 166 D C 1.506 177.801 176.300 -0.008 0.000 1.134 166 D CA 0.140 54.142 54.000 0.003 0.000 0.881 166 D CB 0.859 41.666 40.800 0.012 0.000 1.191 166 D HN 0.556 nan 8.370 nan 0.000 0.445 167 K N 1.170 121.564 120.400 -0.009 0.000 2.360 167 K HA -0.169 4.154 4.320 0.005 0.000 0.201 167 K C 1.543 178.142 176.600 -0.002 0.000 1.046 167 K CA 1.278 57.556 56.287 -0.015 0.000 0.945 167 K CB -0.212 32.285 32.500 -0.005 0.000 0.750 167 K HN 0.357 nan 8.250 nan 0.000 0.464 168 S N 2.127 117.831 115.700 0.007 0.000 2.440 168 S HA -0.167 4.306 4.470 0.005 0.000 0.238 168 S C 2.061 176.673 174.600 0.021 0.000 1.010 168 S CA 1.101 59.309 58.200 0.014 0.000 0.972 168 S CB -0.924 62.285 63.200 0.015 0.000 0.774 168 S HN 0.632 nan 8.310 nan 0.000 0.501 169 I N -1.225 119.358 120.570 0.023 0.000 3.001 169 I HA 0.264 4.437 4.170 0.005 0.000 0.268 169 I C 0.416 176.561 176.117 0.047 0.000 1.267 169 I CA 0.164 61.487 61.300 0.038 0.000 1.472 169 I CB -0.330 37.698 38.000 0.047 0.000 1.089 169 I HN 0.153 nan 8.210 nan 0.000 0.468 170 L N 2.552 123.795 121.223 0.034 0.000 2.399 170 L HA 0.454 4.797 4.340 0.005 0.000 0.266 170 L C -1.898 174.997 176.870 0.042 0.000 1.114 170 L CA -2.118 52.748 54.840 0.042 0.000 0.804 170 L CB 0.168 42.232 42.059 0.009 0.000 1.146 170 L HN -0.047 nan 8.230 nan 0.000 0.451 171 P HA 0.012 nan 4.420 nan 0.000 0.268 171 P C -0.365 176.955 177.300 0.033 0.000 1.208 171 P CA -0.245 62.883 63.100 0.047 0.000 0.777 171 P CB 0.710 32.446 31.700 0.060 0.000 0.875 172 D N 1.082 121.499 120.400 0.028 0.000 2.133 172 D HA -0.197 4.446 4.640 0.005 0.000 0.195 172 D C 1.369 177.680 176.300 0.018 0.000 0.997 172 D CA 1.767 55.779 54.000 0.020 0.000 0.840 172 D CB -0.514 40.298 40.800 0.019 0.000 0.947 172 D HN 0.552 nan 8.370 nan 0.000 0.452 173 D N 0.523 120.937 120.400 0.023 0.000 2.144 173 D HA -0.152 4.491 4.640 0.005 0.000 0.199 173 D C 2.220 178.528 176.300 0.013 0.000 0.984 173 D CA 0.642 54.655 54.000 0.021 0.000 0.834 173 D CB -0.875 39.942 40.800 0.029 0.000 0.955 173 D HN 0.266 nan 8.370 nan 0.000 0.465 174 L N 0.196 121.425 121.223 0.011 0.000 2.109 174 L HA 0.038 4.381 4.340 0.005 0.000 0.207 174 L C 2.764 179.614 176.870 -0.033 0.000 1.086 174 L CA 0.962 55.788 54.840 -0.024 0.000 0.760 174 L CB -0.574 41.468 42.059 -0.029 0.000 0.910 174 L HN 0.083 nan 8.230 nan 0.000 0.437 175 A N 0.239 123.052 122.820 -0.013 0.000 1.908 175 A HA -0.244 4.079 4.320 0.005 0.000 0.218 175 A C 2.128 179.711 177.584 -0.003 0.000 1.181 175 A CA 1.768 53.799 52.037 -0.009 0.000 0.627 175 A CB -0.478 18.523 19.000 0.001 0.000 0.818 175 A HN 0.452 nan 8.150 nan 0.000 0.445 176 E N -0.799 119.402 120.200 0.001 0.000 2.204 176 E HA -0.145 4.208 4.350 0.005 0.000 0.195 176 E C 1.856 178.459 176.600 0.004 0.000 0.990 176 E CA 0.823 57.225 56.400 0.003 0.000 0.821 176 E CB -0.091 29.613 29.700 0.006 0.000 0.750 176 E HN 0.541 nan 8.360 nan 0.000 0.477 177 R N 0.625 121.126 120.500 0.002 0.000 2.317 177 R HA 0.034 4.377 4.340 0.005 0.000 0.208 177 R C 0.460 176.781 176.300 0.035 0.000 0.914 177 R CA -0.001 56.105 56.100 0.010 0.000 1.060 177 R CB 0.285 30.582 30.300 -0.003 0.000 1.015 177 R HN -0.069 nan 8.270 nan 0.000 0.498 178 E N 1.738 121.961 120.200 0.038 0.000 2.148 178 E HA 0.073 4.426 4.350 0.005 0.000 0.308 178 E C -1.343 175.362 176.600 0.175 0.000 1.278 178 E CA -0.097 56.371 56.400 0.115 0.000 1.368 178 E CB 0.171 29.898 29.700 0.045 0.000 1.229 178 E HN -0.115 nan 8.360 nan 0.000 0.494 179 V N 3.261 123.264 119.914 0.149 0.000 2.891 179 V HA 0.467 4.590 4.120 0.005 0.000 0.304 179 V C -2.639 173.358 176.094 -0.163 0.000 1.171 179 V CA -2.453 59.789 62.300 -0.096 0.000 0.943 179 V CB 2.273 34.048 31.823 -0.080 0.000 1.037 179 V HN 0.347 nan 8.190 nan 0.000 0.427 180 P HA 0.231 nan 4.420 nan 0.000 0.267 180 P C -0.333 176.900 177.300 -0.112 0.000 1.205 180 P CA 0.222 63.102 63.100 -0.367 0.000 0.765 180 P CB 0.444 31.750 31.700 -0.658 0.000 0.828 181 S N 3.311 119.021 115.700 0.016 0.000 2.580 181 S HA 0.236 4.709 4.470 0.005 0.000 0.266 181 S C 0.323 174.924 174.600 0.001 0.000 1.354 181 S CA -0.393 57.820 58.200 0.023 0.000 1.008 181 S CB 0.537 63.775 63.200 0.063 0.000 0.898 181 S HN 0.178 nan 8.310 nan 0.000 0.555 182 K N 0.696 121.099 120.400 0.004 0.000 2.267 182 K HA 0.589 4.912 4.320 0.005 0.000 0.236 182 K C -0.048 176.562 176.600 0.017 0.000 1.030 182 K CA -0.823 55.464 56.287 0.001 0.000 0.930 182 K CB 0.469 32.965 32.500 -0.007 0.000 1.182 182 K HN 0.570 nan 8.250 nan 0.000 0.474 183 R N 0.025 120.532 120.500 0.012 0.000 2.867 183 R HA 0.356 4.699 4.340 0.005 0.000 0.268 183 R C -0.373 175.934 176.300 0.012 0.000 1.014 183 R CA -0.970 55.140 56.100 0.017 0.000 0.946 183 R CB 1.127 31.436 30.300 0.014 0.000 1.208 183 R HN 0.526 nan 8.270 nan 0.000 0.477 184 V N -0.362 119.560 119.914 0.015 0.000 3.096 184 V HA 0.296 4.419 4.120 0.005 0.000 0.306 184 V C -1.955 174.144 176.094 0.008 0.000 1.088 184 V CA -1.439 60.870 62.300 0.015 0.000 1.129 184 V CB -0.470 31.366 31.823 0.022 0.000 1.014 184 V HN 0.536 nan 8.190 nan 0.000 0.486 185 P HA 0.030 nan 4.420 nan 0.000 0.264 185 P C 0.614 177.919 177.300 0.009 0.000 1.183 185 P CA -0.104 63.005 63.100 0.014 0.000 0.763 185 P CB 0.386 32.098 31.700 0.021 0.000 0.807 186 L N 4.586 125.822 121.223 0.022 0.000 2.051 186 L HA -0.251 4.091 4.340 0.005 0.000 0.214 186 L C 2.058 178.900 176.870 -0.047 0.000 1.076 186 L CA 2.467 57.302 54.840 -0.008 0.000 0.758 186 L CB -1.503 40.594 42.059 0.063 0.000 0.890 186 L HN 0.470 nan 8.230 nan 0.000 0.433 187 A N -1.303 121.524 122.820 0.011 0.000 2.125 187 A HA -0.188 4.135 4.320 0.005 0.000 0.219 187 A C 1.752 179.379 177.584 0.072 0.000 1.156 187 A CA 1.646 53.701 52.037 0.031 0.000 0.671 187 A CB -0.725 18.315 19.000 0.068 0.000 0.794 187 A HN 0.558 nan 8.150 nan 0.000 0.459 188 D N -1.042 119.384 120.400 0.043 0.000 2.347 188 D HA 0.005 4.648 4.640 0.005 0.000 0.215 188 D C 1.624 177.929 176.300 0.009 0.000 0.976 188 D CA 1.425 55.486 54.000 0.102 0.000 0.884 188 D CB 0.347 41.187 40.800 0.067 0.000 0.915 188 D HN 0.532 nan 8.370 nan 0.000 0.526 189 V N -3.971 115.772 119.914 -0.286 0.000 3.426 189 V HA 0.581 4.704 4.120 0.005 0.000 0.279 189 V C 0.437 175.905 176.094 -1.043 0.000 1.544 189 V CA -0.110 61.852 62.300 -0.563 0.000 1.017 189 V CB 0.235 31.902 31.823 -0.260 0.000 0.821 189 V HN -0.017 nan 8.190 nan 0.000 0.432 190 A N 1.148 123.427 122.820 -0.902 0.000 2.291 190 A HA 0.869 5.192 4.320 0.005 0.000 0.311 190 A C -1.281 175.955 177.584 -0.580 0.000 1.224 190 A CA -0.289 51.327 52.037 -0.702 0.000 0.821 190 A CB 0.588 19.381 19.000 -0.344 0.000 1.172 190 A HN 0.342 nan 8.150 nan 0.000 0.494 191 F N 0.599 120.458 119.950 -0.151 0.000 2.507 191 F HA 0.483 5.013 4.527 0.005 0.000 0.325 191 F C 0.377 176.123 175.800 -0.089 0.000 1.116 191 F CA -1.165 56.751 58.000 -0.141 0.000 0.930 191 F CB 1.854 40.719 39.000 -0.224 0.000 1.146 191 F HN 0.682 nan 8.300 nan 0.000 0.447 192 E N 1.132 121.399 120.200 0.113 0.000 2.259 192 E HA 0.468 4.821 4.350 0.005 0.000 0.281 192 E C 1.030 177.668 176.600 0.062 0.000 1.027 192 E CA 0.697 57.130 56.400 0.054 0.000 0.838 192 E CB 0.767 30.483 29.700 0.027 0.000 1.066 192 E HN 0.859 nan 8.360 nan 0.000 0.401 193 G N 4.753 113.584 108.800 0.051 0.000 2.640 193 G HA2 -0.331 3.632 3.960 0.005 0.000 0.226 193 G HA3 -0.331 3.632 3.960 0.005 0.000 0.226 193 G C 0.115 175.052 174.900 0.062 0.000 1.222 193 G CA 0.542 45.669 45.100 0.045 0.000 0.729 193 G HN 0.718 nan 8.290 nan 0.000 0.516 194 R N -1.464 119.085 120.500 0.082 0.000 2.733 194 R HA 0.623 4.966 4.340 0.005 0.000 0.272 194 R C -0.939 175.445 176.300 0.140 0.000 1.029 194 R CA -0.967 55.198 56.100 0.108 0.000 0.888 194 R CB 0.459 30.801 30.300 0.071 0.000 1.251 194 R HN 0.397 nan 8.270 nan 0.000 0.464 195 F N 2.420 122.379 119.950 0.015 0.000 2.487 195 F HA 0.118 4.648 4.527 0.005 0.000 0.364 195 F C 0.933 176.531 175.800 -0.338 0.000 1.126 195 F CA 0.589 58.551 58.000 -0.063 0.000 1.135 195 F CB 0.979 39.977 39.000 -0.003 0.000 1.127 195 F HN 0.726 nan 8.300 nan 0.000 0.559 196 T N 1.482 115.559 114.554 -0.795 0.000 3.023 196 T HA 0.295 4.648 4.350 0.005 0.000 0.253 196 T C 1.035 175.298 174.700 -0.728 0.000 1.038 196 T CA 0.136 61.900 62.100 -0.560 0.000 0.962 196 T CB -0.149 68.496 68.868 -0.371 0.000 1.018 196 T HN 0.572 nan 8.240 nan 0.000 0.521 197 G N 2.412 110.307 108.800 -1.507 0.000 2.636 197 G HA2 0.403 4.366 3.960 0.005 0.000 0.246 197 G HA3 0.403 4.366 3.960 0.005 0.000 0.246 197 G C -0.037 174.817 174.900 -0.077 0.000 1.216 197 G CA -0.922 43.729 45.100 -0.749 0.000 0.854 197 G HN 0.686 nan 8.290 nan 0.000 0.572 198 K N -0.304 120.116 120.400 0.032 0.000 2.319 198 K HA 0.382 4.705 4.320 0.005 0.000 0.265 198 K C 1.024 177.739 176.600 0.193 0.000 1.000 198 K CA 0.203 56.547 56.287 0.095 0.000 0.943 198 K CB 1.156 33.695 32.500 0.064 0.000 0.950 198 K HN 0.306 nan 8.250 nan 0.000 0.485 199 A N 1.164 124.057 122.820 0.121 0.000 2.067 199 A HA -0.052 4.271 4.320 0.005 0.000 0.217 199 A C 0.332 177.969 177.584 0.088 0.000 1.156 199 A CA 1.632 53.724 52.037 0.090 0.000 0.683 199 A CB -0.413 18.587 19.000 0.000 0.000 0.808 199 A HN 0.982 nan 8.150 nan 0.000 0.455 200 D N 0.000 120.445 120.400 0.075 0.000 6.856 200 D HA 0.000 4.643 4.640 0.005 0.000 0.175 200 D CA 0.000 54.041 54.000 0.067 0.000 0.868 200 D CB 0.000 40.829 40.800 0.048 0.000 0.688 200 D HN 0.000 nan 8.370 nan 0.000 0.683