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 3pzj_1_B DATA FIRST_RESID 18 DATA SEQUENCE AGWRSAGKAP EAAIRGEAVS LQPLDAPRHG AALFRLFAGD DSHWEHLPYG DATA SEQUENCE PFEDEDAFIT WLALTVAQSD TALYVVCAXX SDQALGFLGY RQXVQAHGAI DATA SEQUENCE EIGHVNFSPA LRXXRLATEA VFLLLKTAFE LGYRRCEWRC DSRNAASAAA DATA SEQUENCE ARRFGFQFEG TLRQAXVVKR RNRDTHVFSX LDGEWDA 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.647 177.584 0.105 0.000 1.274 18 A CA 0.000 52.102 52.037 0.108 0.000 0.836 18 A CB 0.000 19.043 19.000 0.072 0.000 0.831 19 G N 0.778 109.641 108.800 0.104 0.000 2.160 19 G HA2 -0.263 3.703 3.960 0.010 0.000 0.251 19 G HA3 -0.263 3.703 3.960 0.010 0.000 0.251 19 G C 0.458 175.415 174.900 0.096 0.000 1.008 19 G CA 0.453 45.601 45.100 0.079 0.000 0.724 19 G HN 2.031 nan 8.290 nan 0.000 0.514 20 W N 0.220 121.513 121.300 -0.011 0.000 2.435 20 W HA 0.258 4.923 4.660 0.008 0.000 0.337 20 W C 0.766 177.266 176.519 -0.030 0.000 1.300 20 W CA 0.641 57.974 57.345 -0.020 0.000 1.298 20 W CB 0.350 29.804 29.460 -0.011 0.000 1.217 20 W HN 0.240 nan 8.180 nan 0.000 0.565 21 R N 3.099 123.060 120.500 -0.898 0.000 2.197 21 R HA 0.131 4.477 4.340 0.010 0.000 0.188 21 R C -0.145 175.406 176.300 -1.248 0.000 1.015 21 R CA 1.493 57.117 56.100 -0.794 0.000 1.132 21 R CB 0.154 30.174 30.300 -0.468 0.000 1.134 21 R HN 0.513 nan 8.270 nan 0.000 0.560 22 S N -1.660 113.051 115.700 -1.649 0.000 2.622 22 S HA 0.683 5.159 4.470 0.010 0.000 0.275 22 S C -1.208 172.850 174.600 -0.903 0.000 1.112 22 S CA -0.636 56.947 58.200 -1.027 0.000 0.837 22 S CB 0.577 63.484 63.200 -0.489 0.000 1.082 22 S HN 0.283 nan 8.310 nan 0.000 0.456 23 A N 1.071 123.577 122.820 -0.523 0.000 2.252 23 A HA 0.913 5.239 4.320 0.010 0.000 0.305 23 A C 0.904 178.273 177.584 -0.358 0.000 1.097 23 A CA -0.239 51.480 52.037 -0.529 0.000 0.849 23 A CB -0.124 18.137 19.000 -1.232 0.000 1.142 23 A HN 1.800 nan 8.150 nan 0.000 0.499 24 G N -0.989 107.688 108.800 -0.205 0.000 2.653 24 G HA2 0.561 4.527 3.960 0.010 0.000 0.265 24 G HA3 0.561 4.527 3.960 0.010 0.000 0.265 24 G C 0.150 175.092 174.900 0.071 0.000 1.237 24 G CA 0.242 45.316 45.100 -0.044 0.000 0.946 24 G HN 1.171 nan 8.290 nan 0.000 0.522 25 K N -0.884 119.549 120.400 0.054 0.000 2.098 25 K HA 0.806 5.132 4.320 0.010 0.000 0.258 25 K C 0.478 177.132 176.600 0.091 0.000 0.973 25 K CA -0.109 56.221 56.287 0.071 0.000 0.898 25 K CB 0.968 33.493 32.500 0.041 0.000 1.057 25 K HN 1.551 nan 8.250 nan 0.000 0.447 26 A N 2.880 125.762 122.820 0.103 0.000 2.483 26 A HA 0.487 4.813 4.320 0.010 0.000 0.238 26 A C -1.896 175.813 177.584 0.209 0.000 1.070 26 A CA -0.828 51.320 52.037 0.185 0.000 0.770 26 A CB -0.616 18.564 19.000 0.301 0.000 1.008 26 A HN 0.673 nan 8.150 nan 0.000 0.497 27 P HA 0.141 nan 4.420 nan 0.000 0.268 27 P C -0.185 177.263 177.300 0.246 0.000 1.205 27 P CA 0.225 63.444 63.100 0.199 0.000 0.771 27 P CB 0.490 32.277 31.700 0.145 0.000 0.858 28 E N 0.328 120.619 120.200 0.151 0.000 2.501 28 E HA 0.321 4.677 4.350 0.010 0.000 0.201 28 E C 0.251 176.919 176.600 0.114 0.000 1.016 28 E CA -0.243 56.228 56.400 0.118 0.000 0.920 28 E CB 0.707 30.448 29.700 0.067 0.000 1.023 28 E HN 0.489 nan 8.360 nan 0.000 0.474 29 A N 0.980 123.876 122.820 0.127 0.000 2.386 29 A HA 0.763 5.088 4.320 0.010 0.000 0.308 29 A C -0.306 177.356 177.584 0.130 0.000 1.128 29 A CA -0.559 51.543 52.037 0.109 0.000 0.789 29 A CB 1.010 20.055 19.000 0.076 0.000 1.325 29 A HN 0.141 nan 8.150 nan 0.000 0.437 30 A N 0.152 123.040 122.820 0.113 0.000 2.586 30 A HA 0.411 4.737 4.320 0.010 0.000 0.231 30 A C -0.096 177.527 177.584 0.065 0.000 1.055 30 A CA 0.458 52.558 52.037 0.105 0.000 0.756 30 A CB -0.559 18.492 19.000 0.085 0.000 0.988 30 A HN 0.687 nan 8.150 nan 0.000 0.509 31 I N 1.848 122.434 120.570 0.027 0.000 2.306 31 I HA 0.452 4.627 4.170 0.010 0.000 0.288 31 I C 0.987 177.113 176.117 0.015 0.000 1.036 31 I CA -0.165 61.126 61.300 -0.014 0.000 1.221 31 I CB 0.973 38.905 38.000 -0.113 0.000 1.385 31 I HN 0.794 nan 8.210 nan 0.000 0.472 32 R N 4.689 125.209 120.500 0.034 0.000 2.221 32 R HA 0.767 5.112 4.340 0.010 0.000 0.327 32 R C 0.128 176.465 176.300 0.062 0.000 1.033 32 R CA -0.143 55.986 56.100 0.048 0.000 0.887 32 R CB 0.771 31.100 30.300 0.049 0.000 1.057 32 R HN 0.838 nan 8.270 nan 0.000 0.455 33 G N -0.533 108.309 108.800 0.069 0.000 2.795 33 G HA2 0.512 4.477 3.960 0.010 0.000 0.267 33 G HA3 0.512 4.477 3.960 0.010 0.000 0.267 33 G C 0.963 175.910 174.900 0.078 0.000 1.362 33 G CA 0.582 45.739 45.100 0.095 0.000 1.048 33 G HN 0.872 nan 8.290 nan 0.000 0.547 34 E N -1.010 119.239 120.200 0.083 0.000 2.011 34 E HA 0.193 4.549 4.350 0.010 0.000 0.191 34 E C 2.491 179.117 176.600 0.044 0.000 0.980 34 E CA 1.913 58.348 56.400 0.058 0.000 0.814 34 E CB -0.895 28.836 29.700 0.053 0.000 0.775 34 E HN 0.968 nan 8.360 nan 0.000 0.454 35 A N -0.803 122.043 122.820 0.042 0.000 2.132 35 A HA 0.487 4.813 4.320 0.010 0.000 0.213 35 A C 0.921 178.520 177.584 0.025 0.000 1.154 35 A CA 0.858 52.911 52.037 0.027 0.000 0.753 35 A CB 0.331 19.343 19.000 0.019 0.000 0.826 35 A HN 0.387 nan 8.150 nan 0.000 0.469 36 V N -1.025 118.912 119.914 0.038 0.000 3.007 36 V HA 0.594 4.719 4.120 0.010 0.000 0.311 36 V C -0.704 175.416 176.094 0.042 0.000 1.120 36 V CA -0.485 61.834 62.300 0.032 0.000 0.980 36 V CB 2.162 34.004 31.823 0.031 0.000 1.033 36 V HN 0.163 nan 8.190 nan 0.000 0.429 37 S N 3.377 119.100 115.700 0.038 0.000 2.521 37 S HA 0.758 5.234 4.470 0.010 0.000 0.295 37 S C -1.229 173.402 174.600 0.051 0.000 1.098 37 S CA -0.532 57.696 58.200 0.046 0.000 0.999 37 S CB 1.025 64.256 63.200 0.051 0.000 1.034 37 S HN 0.545 nan 8.310 nan 0.000 0.483 38 L N 4.569 125.822 121.223 0.049 0.000 2.280 38 L HA 0.506 4.852 4.340 0.010 0.000 0.287 38 L C -0.254 176.708 176.870 0.153 0.000 1.023 38 L CA -0.699 54.187 54.840 0.077 0.000 0.819 38 L CB 1.445 43.488 42.059 -0.027 0.000 1.212 38 L HN 0.494 nan 8.230 nan 0.000 0.420 39 Q N 4.238 124.141 119.800 0.172 0.000 2.271 39 Q HA 0.395 4.741 4.340 0.010 0.000 0.258 39 Q C -2.358 173.773 176.000 0.219 0.000 0.936 39 Q CA -2.060 53.851 55.803 0.180 0.000 0.909 39 Q CB 1.976 30.785 28.738 0.118 0.000 1.253 39 Q HN 0.257 nan 8.270 nan 0.000 0.440 40 P HA 0.012 nan 4.420 nan 0.000 0.265 40 P C -0.326 176.974 177.300 -0.001 0.000 1.193 40 P CA -0.173 62.923 63.100 -0.007 0.000 0.765 40 P CB 0.415 32.130 31.700 0.025 0.000 0.823 41 L N 3.314 124.451 121.223 -0.143 0.000 2.367 41 L HA 0.240 4.585 4.340 0.010 0.000 0.275 41 L C 0.276 177.181 176.870 0.059 0.000 1.129 41 L CA 0.222 55.052 54.840 -0.017 0.000 0.839 41 L CB 0.263 42.222 42.059 -0.166 0.000 1.133 41 L HN 0.253 nan 8.230 nan 0.000 0.453 42 D N 4.231 124.782 120.400 0.252 0.000 2.477 42 D HA 0.291 4.936 4.640 0.010 0.000 0.239 42 D C 0.801 177.092 176.300 -0.015 0.000 1.102 42 D CA 0.260 54.269 54.000 0.015 0.000 0.901 42 D CB 1.692 42.429 40.800 -0.105 0.000 1.026 42 D HN 0.725 nan 8.370 nan 0.000 0.515 43 A N 5.317 128.088 122.820 -0.081 0.000 1.881 43 A HA -0.159 4.167 4.320 0.010 0.000 0.219 43 A C -0.579 176.954 177.584 -0.085 0.000 1.215 43 A CA 1.502 53.462 52.037 -0.128 0.000 0.648 43 A CB -1.383 17.488 19.000 -0.214 0.000 0.832 43 A HN 0.484 nan 8.150 nan 0.000 0.455 44 P HA -0.082 nan 4.420 nan 0.000 0.221 44 P C 1.544 178.812 177.300 -0.054 0.000 1.150 44 P CA 1.380 64.439 63.100 -0.068 0.000 0.800 44 P CB -0.084 31.572 31.700 -0.075 0.000 0.787 45 R N -0.591 119.855 120.500 -0.090 0.000 2.051 45 R HA -0.072 4.274 4.340 0.010 0.000 0.225 45 R C 2.355 178.602 176.300 -0.088 0.000 1.155 45 R CA 1.209 57.225 56.100 -0.139 0.000 0.945 45 R CB -0.844 29.291 30.300 -0.275 0.000 0.840 45 R HN 0.129 nan 8.270 nan 0.000 0.432 46 H N -0.446 118.635 119.070 0.020 0.000 2.524 46 H HA 0.037 4.599 4.556 0.009 0.000 0.282 46 H C 1.849 177.240 175.328 0.105 0.000 1.016 46 H CA 1.089 57.169 56.048 0.054 0.000 1.270 46 H CB -0.218 29.571 29.762 0.044 0.000 1.394 46 H HN 0.554 nan 8.280 nan 0.000 0.568 47 G N 0.914 109.840 108.800 0.211 0.000 2.476 47 G HA2 -0.295 3.671 3.960 0.010 0.000 0.218 47 G HA3 -0.295 3.671 3.960 0.010 0.000 0.218 47 G C 1.997 177.098 174.900 0.335 0.000 1.164 47 G CA 1.338 46.605 45.100 0.278 0.000 0.768 47 G HN 0.497 nan 8.290 nan 0.000 0.560 48 A N 1.016 123.961 122.820 0.208 0.000 1.898 48 A HA 0.319 4.644 4.320 0.010 0.000 0.216 48 A C 2.836 180.546 177.584 0.209 0.000 1.181 48 A CA 2.188 54.346 52.037 0.201 0.000 0.620 48 A CB -0.790 18.281 19.000 0.117 0.000 0.819 48 A HN 0.839 nan 8.150 nan 0.000 0.442 49 A N -0.063 122.857 122.820 0.168 0.000 1.883 49 A HA -0.100 4.226 4.320 0.010 0.000 0.217 49 A C 2.171 179.817 177.584 0.104 0.000 1.186 49 A CA 1.636 53.748 52.037 0.125 0.000 0.624 49 A CB -0.671 18.410 19.000 0.136 0.000 0.822 49 A HN 0.476 nan 8.150 nan 0.000 0.444 50 L N -2.111 119.223 121.223 0.184 0.000 2.093 50 L HA -0.122 4.224 4.340 0.010 0.000 0.208 50 L C 2.468 179.320 176.870 -0.030 0.000 1.085 50 L CA 1.360 56.318 54.840 0.197 0.000 0.755 50 L CB -0.541 41.779 42.059 0.436 0.000 0.904 50 L HN 0.509 nan 8.230 nan 0.000 0.435 51 F N 1.284 121.031 119.950 -0.339 0.000 2.126 51 F HA -0.219 4.314 4.527 0.009 0.000 0.299 51 F C 2.612 178.327 175.800 -0.142 0.000 1.096 51 F CA 1.537 59.249 58.000 -0.481 0.000 1.255 51 F CB -0.240 38.621 39.000 -0.231 0.000 0.997 51 F HN -0.123 nan 8.300 nan 0.000 0.479 52 R N 0.173 120.576 120.500 -0.162 0.000 2.193 52 R HA -0.094 4.252 4.340 0.010 0.000 0.229 52 R C 2.258 178.354 176.300 -0.340 0.000 1.110 52 R CA 1.228 57.171 56.100 -0.262 0.000 0.988 52 R CB -0.499 29.768 30.300 -0.055 0.000 0.871 52 R HN 0.394 nan 8.270 nan 0.000 0.458 53 L N -0.627 120.348 121.223 -0.412 0.000 2.141 53 L HA -0.121 4.224 4.340 0.010 0.000 0.209 53 L C 1.218 177.553 176.870 -0.892 0.000 1.094 53 L CA 1.280 55.708 54.840 -0.687 0.000 0.763 53 L CB -0.058 41.399 42.059 -1.003 0.000 0.908 53 L HN 0.153 nan 8.230 nan 0.000 0.437 54 F N -0.825 118.979 119.950 -0.244 0.000 2.706 54 F HA 0.329 4.863 4.527 0.012 0.000 0.308 54 F C 1.402 177.123 175.800 -0.132 0.000 1.095 54 F CA -0.651 57.223 58.000 -0.210 0.000 1.244 54 F CB -0.385 38.536 39.000 -0.131 0.000 1.063 54 F HN -0.183 nan 8.300 nan 0.000 0.582 55 A N 0.242 122.929 122.820 -0.221 0.000 2.483 55 A HA 0.426 4.752 4.320 0.010 0.000 0.238 55 A C 1.702 179.233 177.584 -0.088 0.000 1.070 55 A CA 0.900 52.784 52.037 -0.256 0.000 0.770 55 A CB -0.645 18.035 19.000 -0.532 0.000 1.008 55 A HN 0.927 nan 8.150 nan 0.000 0.497 56 G N 0.834 109.627 108.800 -0.012 0.000 2.458 56 G HA2 -0.282 3.684 3.960 0.010 0.000 0.237 56 G HA3 -0.282 3.684 3.960 0.010 0.000 0.237 56 G C 0.216 175.139 174.900 0.038 0.000 1.113 56 G CA 0.998 46.105 45.100 0.011 0.000 0.655 56 G HN 1.183 nan 8.290 nan 0.000 0.513 57 D N 0.890 121.323 120.400 0.056 0.000 2.479 57 D HA 0.553 5.199 4.640 0.010 0.000 0.247 57 D C 0.771 177.148 176.300 0.127 0.000 1.119 57 D CA -0.391 53.650 54.000 0.068 0.000 0.922 57 D CB 0.363 41.185 40.800 0.037 0.000 1.014 57 D HN 0.065 nan 8.370 nan 0.000 0.510 58 D N 0.377 120.870 120.400 0.156 0.000 2.348 58 D HA -0.128 4.518 4.640 0.010 0.000 0.216 58 D C 2.007 178.414 176.300 0.177 0.000 0.970 58 D CA 0.493 54.654 54.000 0.269 0.000 0.889 58 D CB 0.110 41.032 40.800 0.203 0.000 0.912 58 D HN 0.442 nan 8.370 nan 0.000 0.524 59 S N -0.342 115.390 115.700 0.053 0.000 2.442 59 S HA -0.245 4.231 4.470 0.010 0.000 0.236 59 S C 1.917 176.439 174.600 -0.130 0.000 1.007 59 S CA 0.993 59.175 58.200 -0.029 0.000 0.965 59 S CB -0.448 62.733 63.200 -0.033 0.000 0.773 59 S HN 0.329 nan 8.310 nan 0.000 0.504 60 H N 0.604 119.510 119.070 -0.273 0.000 2.394 60 H HA -0.153 4.409 4.556 0.010 0.000 0.297 60 H C 0.921 175.852 175.328 -0.661 0.000 1.113 60 H CA 2.286 57.999 56.048 -0.558 0.000 1.277 60 H CB -0.479 28.766 29.762 -0.861 0.000 1.370 60 H HN 0.710 nan 8.280 nan 0.000 0.506 61 W N 0.151 121.312 121.300 -0.232 0.000 3.388 61 W HA 0.290 4.955 4.660 0.009 0.000 0.324 61 W C 2.178 178.501 176.519 -0.327 0.000 1.250 61 W CA 0.442 57.593 57.345 -0.324 0.000 1.809 61 W CB -0.452 28.863 29.460 -0.243 0.000 1.083 61 W HN 0.373 nan 8.180 nan 0.000 0.685 62 E N 0.952 121.033 120.200 -0.198 0.000 2.007 62 E HA -0.246 4.110 4.350 0.010 0.000 0.203 62 E C 1.368 177.764 176.600 -0.340 0.000 1.020 62 E CA 1.955 58.181 56.400 -0.290 0.000 0.845 62 E CB -1.264 28.195 29.700 -0.403 0.000 0.779 62 E HN 0.509 nan 8.360 nan 0.000 0.466 63 H N -0.078 118.875 119.070 -0.195 0.000 2.556 63 H HA 0.321 4.882 4.556 0.008 0.000 0.273 63 H C 0.211 175.405 175.328 -0.223 0.000 1.030 63 H CA 0.295 56.236 56.048 -0.180 0.000 1.156 63 H CB -0.452 29.213 29.762 -0.161 0.000 1.326 63 H HN 0.253 nan 8.280 nan 0.000 0.609 64 L N 1.123 122.221 121.223 -0.208 0.000 2.333 64 L HA 0.293 4.639 4.340 0.010 0.000 0.269 64 L C -1.527 175.131 176.870 -0.354 0.000 1.010 64 L CA -2.079 52.547 54.840 -0.356 0.000 0.818 64 L CB 1.876 43.586 42.059 -0.582 0.000 1.306 64 L HN -0.207 nan 8.230 nan 0.000 0.430 65 P HA 0.058 nan 4.420 nan 0.000 0.255 65 P C -1.151 176.107 177.300 -0.070 0.000 1.301 65 P CA 0.528 63.543 63.100 -0.141 0.000 0.817 65 P CB -0.195 31.535 31.700 0.049 0.000 1.259 66 Y N -3.210 117.070 120.300 -0.033 0.000 2.638 66 Y HA 0.716 5.270 4.550 0.006 0.000 0.339 66 Y C 0.487 176.041 175.900 -0.577 0.000 1.084 66 Y CA -1.435 56.504 58.100 -0.268 0.000 1.068 66 Y CB 0.499 38.804 38.460 -0.259 0.000 1.294 66 Y HN 0.104 nan 8.280 nan 0.000 0.480 67 G N 0.711 108.845 108.800 -1.110 0.000 2.756 67 G HA2 0.041 4.006 3.960 0.010 0.000 0.678 67 G HA3 0.041 4.006 3.960 0.010 0.000 0.678 67 G C -3.035 171.278 174.900 -0.977 0.000 1.349 67 G CA -0.793 43.151 45.100 -1.927 0.000 0.847 67 G HN 0.694 nan 8.290 nan 0.000 0.548 68 P HA 0.633 nan 4.420 nan 0.000 0.277 68 P C -0.544 176.107 177.300 -1.083 0.000 1.276 68 P CA -0.284 62.083 63.100 -1.222 0.000 0.788 68 P CB 0.324 31.869 31.700 -0.257 0.000 1.114 69 F N -2.564 117.225 119.950 -0.269 0.000 2.469 69 F HA 0.421 4.953 4.527 0.008 0.000 0.332 69 F C 1.970 177.859 175.800 0.149 0.000 1.103 69 F CA -0.320 57.674 58.000 -0.011 0.000 0.979 69 F CB 0.310 39.395 39.000 0.141 0.000 1.137 69 F HN 0.352 nan 8.300 nan 0.000 0.463 70 E N 1.277 121.607 120.200 0.218 0.000 2.118 70 E HA -0.062 4.294 4.350 0.010 0.000 0.195 70 E C 0.194 176.905 176.600 0.185 0.000 0.992 70 E CA 2.154 58.649 56.400 0.157 0.000 0.804 70 E CB -0.699 29.052 29.700 0.085 0.000 0.741 70 E HN 0.748 nan 8.360 nan 0.000 0.458 71 D N -4.006 116.442 120.400 0.080 0.000 2.692 71 D HA 0.154 4.800 4.640 0.010 0.000 0.290 71 D C 0.248 176.090 176.300 -0.764 0.000 1.281 71 D CA -0.091 53.776 54.000 -0.222 0.000 0.804 71 D CB 0.011 40.753 40.800 -0.095 0.000 1.331 71 D HN 0.031 nan 8.370 nan 0.000 0.432 72 E N -0.474 119.100 120.200 -1.044 0.000 2.118 72 E HA -0.182 4.174 4.350 0.010 0.000 0.195 72 E C 0.612 177.013 176.600 -0.331 0.000 0.992 72 E CA 1.493 57.358 56.400 -0.891 0.000 0.804 72 E CB -0.082 29.348 29.700 -0.450 0.000 0.741 72 E HN 0.405 nan 8.360 nan 0.000 0.458 73 D N 0.479 120.750 120.400 -0.214 0.000 2.123 73 D HA -0.160 4.486 4.640 0.010 0.000 0.196 73 D C 1.868 178.124 176.300 -0.073 0.000 0.992 73 D CA 1.441 55.377 54.000 -0.107 0.000 0.833 73 D CB -0.274 40.482 40.800 -0.073 0.000 0.954 73 D HN 0.201 nan 8.370 nan 0.000 0.455 74 A N -0.167 122.628 122.820 -0.042 0.000 1.930 74 A HA -0.124 4.202 4.320 0.010 0.000 0.217 74 A C 2.059 179.651 177.584 0.014 0.000 1.175 74 A CA 0.812 52.890 52.037 0.069 0.000 0.627 74 A CB -0.775 18.341 19.000 0.193 0.000 0.815 74 A HN 0.254 nan 8.150 nan 0.000 0.443 75 F N 0.536 120.316 119.950 -0.284 0.000 2.128 75 F HA -0.045 4.488 4.527 0.011 0.000 0.295 75 F C 1.920 177.557 175.800 -0.273 0.000 1.100 75 F CA 1.413 59.062 58.000 -0.584 0.000 1.260 75 F CB -0.274 38.526 39.000 -0.332 0.000 1.009 75 F HN 0.148 nan 8.300 nan 0.000 0.476 76 I N -0.180 120.277 120.570 -0.188 0.000 2.264 76 I HA -0.347 3.829 4.170 0.010 0.000 0.248 76 I C 2.204 178.170 176.117 -0.253 0.000 1.111 76 I CA 1.773 62.937 61.300 -0.226 0.000 1.382 76 I CB -0.827 37.117 38.000 -0.094 0.000 1.060 76 I HN 0.174 nan 8.210 nan 0.000 0.418 77 T N -0.404 114.048 114.554 -0.169 0.000 2.684 77 T HA -0.265 4.091 4.350 0.010 0.000 0.267 77 T C 1.386 175.993 174.700 -0.155 0.000 1.036 77 T CA 1.755 63.782 62.100 -0.123 0.000 1.148 77 T CB -0.437 68.408 68.868 -0.039 0.000 0.863 77 T HN 0.589 nan 8.240 nan 0.000 0.436 78 W N 1.429 122.507 121.300 -0.370 0.000 2.388 78 W HA 0.058 4.721 4.660 0.006 0.000 0.294 78 W C 1.710 177.939 176.519 -0.483 0.000 1.212 78 W CA 0.587 57.716 57.345 -0.360 0.000 1.271 78 W CB -0.498 28.741 29.460 -0.369 0.000 1.126 78 W HN 0.146 nan 8.180 nan 0.000 0.535 79 L N 0.607 121.416 121.223 -0.689 0.000 2.017 79 L HA -0.183 4.163 4.340 0.010 0.000 0.208 79 L C 2.792 179.262 176.870 -0.668 0.000 1.073 79 L CA 1.520 55.829 54.840 -0.886 0.000 0.745 79 L CB -1.287 40.334 42.059 -0.730 0.000 0.894 79 L HN 0.116 nan 8.230 nan 0.000 0.432 80 A N 0.110 122.655 122.820 -0.458 0.000 1.883 80 A HA -0.202 4.124 4.320 0.010 0.000 0.217 80 A C 2.193 179.567 177.584 -0.351 0.000 1.186 80 A CA 1.617 53.450 52.037 -0.339 0.000 0.624 80 A CB -0.785 18.078 19.000 -0.228 0.000 0.822 80 A HN 0.383 nan 8.150 nan 0.000 0.444 81 L N -0.882 120.117 121.223 -0.373 0.000 2.141 81 L HA -0.125 4.221 4.340 0.010 0.000 0.209 81 L C 2.732 179.358 176.870 -0.406 0.000 1.094 81 L CA 1.517 56.167 54.840 -0.317 0.000 0.763 81 L CB -0.804 41.115 42.059 -0.234 0.000 0.908 81 L HN 0.349 nan 8.230 nan 0.000 0.437 82 T N -0.616 113.535 114.554 -0.672 0.000 2.708 82 T HA -0.140 4.216 4.350 0.010 0.000 0.266 82 T C 1.898 176.313 174.700 -0.474 0.000 1.037 82 T CA 1.291 62.957 62.100 -0.723 0.000 1.146 82 T CB -0.143 67.916 68.868 -1.349 0.000 0.865 82 T HN 0.055 nan 8.240 nan 0.000 0.435 83 V N 1.486 121.122 119.914 -0.463 0.000 3.041 83 V HA 0.040 4.166 4.120 0.010 0.000 0.260 83 V C 2.619 178.579 176.094 -0.223 0.000 1.105 83 V CA 1.059 63.169 62.300 -0.316 0.000 1.125 83 V CB -0.908 30.727 31.823 -0.314 0.000 0.730 83 V HN 0.495 nan 8.190 nan 0.000 0.479 84 A N -0.623 122.063 122.820 -0.223 0.000 2.119 84 A HA -0.078 4.248 4.320 0.010 0.000 0.217 84 A C 1.222 178.733 177.584 -0.121 0.000 1.153 84 A CA 0.342 52.285 52.037 -0.157 0.000 0.692 84 A CB -0.304 18.608 19.000 -0.148 0.000 0.799 84 A HN 0.653 nan 8.150 nan 0.000 0.458 85 Q N 0.276 119.999 119.800 -0.128 0.000 2.337 85 Q HA 0.237 4.583 4.340 0.010 0.000 0.270 85 Q C 0.816 176.781 176.000 -0.058 0.000 1.002 85 Q CA 0.051 55.805 55.803 -0.081 0.000 0.888 85 Q CB 0.693 29.387 28.738 -0.073 0.000 1.222 85 Q HN 0.325 nan 8.270 nan 0.000 0.400 86 S N 1.969 117.648 115.700 -0.035 0.000 2.399 86 S HA -0.142 4.334 4.470 0.010 0.000 0.231 86 S C 1.074 175.673 174.600 -0.002 0.000 1.022 86 S CA 1.564 59.752 58.200 -0.019 0.000 0.983 86 S CB -0.076 63.118 63.200 -0.011 0.000 0.803 86 S HN 0.811 nan 8.310 nan 0.000 0.480 87 D N 0.530 120.934 120.400 0.007 0.000 2.328 87 D HA 0.031 4.677 4.640 0.010 0.000 0.221 87 D C -0.112 176.214 176.300 0.043 0.000 1.072 87 D CA 0.225 54.242 54.000 0.030 0.000 0.850 87 D CB -0.198 40.625 40.800 0.038 0.000 0.922 87 D HN 0.093 nan 8.370 nan 0.000 0.516 88 T N 0.207 114.775 114.554 0.023 0.000 2.848 88 T HA 0.717 5.073 4.350 0.010 0.000 0.285 88 T C -0.933 173.769 174.700 0.003 0.000 0.995 88 T CA -0.712 61.412 62.100 0.040 0.000 0.970 88 T CB 1.892 70.760 68.868 -0.001 0.000 0.976 88 T HN 0.214 nan 8.240 nan 0.000 0.441 89 A N 3.688 126.540 122.820 0.054 0.000 2.375 89 A HA 0.799 5.125 4.320 0.010 0.000 0.295 89 A C -0.940 176.567 177.584 -0.128 0.000 1.066 89 A CA -0.638 51.375 52.037 -0.041 0.000 0.722 89 A CB 0.758 19.816 19.000 0.097 0.000 1.206 89 A HN 0.791 nan 8.150 nan 0.000 0.435 90 L N 1.619 122.650 121.223 -0.319 0.000 2.334 90 L HA 0.687 5.033 4.340 0.010 0.000 0.272 90 L C -1.073 175.439 176.870 -0.596 0.000 1.020 90 L CA -0.813 53.873 54.840 -0.256 0.000 0.812 90 L CB 1.694 43.654 42.059 -0.165 0.000 1.264 90 L HN 0.757 nan 8.230 nan 0.000 0.439 91 Y N -0.128 120.202 120.300 0.049 0.000 2.512 91 Y HA 0.493 5.048 4.550 0.009 0.000 0.348 91 Y C -0.274 175.682 175.900 0.093 0.000 0.990 91 Y CA -0.952 57.170 58.100 0.036 0.000 1.033 91 Y CB 2.126 40.592 38.460 0.010 0.000 1.259 91 Y HN 0.063 nan 8.280 nan 0.000 0.461 92 V N 3.410 123.401 119.914 0.128 0.000 2.439 92 V HA 0.297 4.423 4.120 0.010 0.000 0.282 92 V C -0.370 175.790 176.094 0.110 0.000 1.039 92 V CA -0.957 61.379 62.300 0.060 0.000 0.913 92 V CB 1.324 32.973 31.823 -0.291 0.000 0.983 92 V HN 0.542 nan 8.190 nan 0.000 0.460 93 V N 4.609 124.612 119.914 0.148 0.000 2.427 93 V HA 0.229 4.354 4.120 0.010 0.000 0.268 93 V C 0.212 176.323 176.094 0.028 0.000 1.046 93 V CA -0.166 62.174 62.300 0.067 0.000 0.970 93 V CB 0.419 32.239 31.823 -0.005 0.000 1.001 93 V HN 0.998 nan 8.190 nan 0.000 0.476 94 C N 3.828 123.142 119.300 0.023 0.000 2.562 94 C HA 0.875 5.341 4.460 0.010 0.000 0.332 94 C C 1.011 176.005 174.990 0.008 0.000 1.201 94 C CA -0.796 58.233 59.018 0.018 0.000 1.803 94 C CB 1.431 29.194 27.740 0.038 0.000 2.328 94 C HN 1.005 nan 8.230 nan 0.000 0.500 99 D N 0.756 121.182 120.400 0.043 0.000 2.388 99 D HA 0.177 4.823 4.640 0.010 0.000 0.221 99 D C 0.007 176.346 176.300 0.064 0.000 1.133 99 D CA 0.085 54.123 54.000 0.063 0.000 0.831 99 D CB 0.382 41.226 40.800 0.074 0.000 0.962 99 D HN 0.512 nan 8.370 nan 0.000 0.502 100 Q N 0.995 120.819 119.800 0.041 0.000 2.281 100 Q HA 0.327 4.673 4.340 0.010 0.000 0.267 100 Q C -0.400 175.618 176.000 0.031 0.000 1.053 100 Q CA -0.363 55.459 55.803 0.031 0.000 0.905 100 Q CB 0.675 29.419 28.738 0.010 0.000 1.195 100 Q HN 0.082 nan 8.270 nan 0.000 0.398 101 A N 4.957 127.805 122.820 0.047 0.000 2.454 101 A HA 0.207 4.533 4.320 0.010 0.000 0.260 101 A C 0.240 177.834 177.584 0.017 0.000 1.106 101 A CA -0.161 51.906 52.037 0.049 0.000 0.780 101 A CB 0.244 19.296 19.000 0.087 0.000 1.044 101 A HN 0.999 nan 8.150 nan 0.000 0.498 102 L N 2.289 123.520 121.223 0.014 0.000 2.664 102 L HA 0.433 4.779 4.340 0.010 0.000 0.233 102 L C 1.104 177.984 176.870 0.017 0.000 1.113 102 L CA 0.652 55.474 54.840 -0.030 0.000 0.896 102 L CB 0.082 42.100 42.059 -0.068 0.000 1.163 102 L HN 0.950 nan 8.230 nan 0.000 0.497 103 G N 0.115 109.013 108.800 0.165 0.000 2.327 103 G HA2 0.306 4.272 3.960 0.010 0.000 0.291 103 G HA3 0.306 4.272 3.960 0.010 0.000 0.291 103 G C -1.906 173.321 174.900 0.544 0.000 1.290 103 G CA -0.432 44.908 45.100 0.401 0.000 0.857 103 G HN -0.062 nan 8.290 nan 0.000 0.520 104 F N -0.873 119.375 119.950 0.497 0.000 2.685 104 F HA 0.929 5.460 4.527 0.008 0.000 0.315 104 F C -0.744 175.293 175.800 0.395 0.000 1.126 104 F CA -0.933 57.296 58.000 0.382 0.000 0.950 104 F CB 1.756 40.938 39.000 0.304 0.000 1.360 104 F HN 1.154 nan 8.300 nan 0.000 0.469 105 L N -0.617 120.902 121.223 0.494 0.000 3.079 105 L HA 1.047 5.393 4.340 0.010 0.000 0.278 105 L C -0.846 176.203 176.870 0.297 0.000 1.026 105 L CA -0.468 54.545 54.840 0.287 0.000 0.963 105 L CB 1.629 43.788 42.059 0.167 0.000 1.526 105 L HN 1.471 nan 8.230 nan 0.000 0.397 106 G N -0.779 108.118 108.800 0.162 0.000 2.435 106 G HA2 0.455 4.420 3.960 0.010 0.000 0.296 106 G HA3 0.455 4.420 3.960 0.010 0.000 0.296 106 G C -2.438 172.426 174.900 -0.060 0.000 1.240 106 G CA -0.609 44.527 45.100 0.060 0.000 0.872 106 G HN 0.607 nan 8.290 nan 0.000 0.480 107 Y N 0.862 121.258 120.300 0.159 0.000 2.361 107 Y HA 0.751 5.306 4.550 0.008 0.000 0.332 107 Y C 1.063 176.996 175.900 0.056 0.000 1.101 107 Y CA -0.597 57.533 58.100 0.050 0.000 1.137 107 Y CB 1.673 40.131 38.460 -0.002 0.000 1.207 107 Y HN 0.780 nan 8.280 nan 0.000 0.463 108 R N 0.025 120.636 120.500 0.186 0.000 2.831 108 R HA 0.631 4.976 4.340 0.010 0.000 0.266 108 R C -1.084 175.258 176.300 0.069 0.000 1.051 108 R CA -1.263 54.908 56.100 0.119 0.000 0.943 108 R CB 0.925 31.281 30.300 0.094 0.000 1.228 108 R HN 0.446 nan 8.270 nan 0.000 0.467 112 Q N 2.314 122.187 119.800 0.121 0.000 2.124 112 Q HA -0.169 4.177 4.340 0.010 0.000 0.202 112 Q C 2.167 178.168 176.000 0.002 0.000 0.977 112 Q CA 1.957 57.776 55.803 0.028 0.000 0.850 112 Q CB 0.167 28.890 28.738 -0.024 0.000 0.901 112 Q HN 0.976 nan 8.270 nan 0.000 0.429 113 A N -0.264 122.546 122.820 -0.016 0.000 2.066 113 A HA -0.134 4.192 4.320 0.010 0.000 0.218 113 A C 0.998 178.664 177.584 0.137 0.000 1.157 113 A CA 1.095 53.098 52.037 -0.057 0.000 0.670 113 A CB -0.339 18.517 19.000 -0.240 0.000 0.804 113 A HN 0.411 nan 8.150 nan 0.000 0.453 114 H N -1.576 117.652 119.070 0.263 0.000 2.586 114 H HA 0.344 4.905 4.556 0.008 0.000 0.273 114 H C 1.372 176.788 175.328 0.146 0.000 0.997 114 H CA 0.018 56.182 56.048 0.193 0.000 1.177 114 H CB 0.390 30.208 29.762 0.093 0.000 1.471 114 H HN 0.532 nan 8.280 nan 0.000 0.538 115 G N 1.420 110.435 108.800 0.358 0.000 2.421 115 G HA2 -0.226 3.739 3.960 0.010 0.000 0.300 115 G HA3 -0.226 3.739 3.960 0.010 0.000 0.300 115 G C -0.015 175.045 174.900 0.267 0.000 0.974 115 G CA 0.403 45.578 45.100 0.125 0.000 1.062 115 G HN 0.588 nan 8.290 nan 0.000 0.514 116 A N -0.514 122.520 122.820 0.356 0.000 2.350 116 A HA 0.946 5.272 4.320 0.010 0.000 0.324 116 A C -0.196 177.527 177.584 0.233 0.000 1.118 116 A CA -0.350 51.846 52.037 0.266 0.000 0.783 116 A CB 1.848 20.948 19.000 0.166 0.000 1.236 116 A HN 1.447 nan 8.150 nan 0.000 0.457 117 I N 0.030 120.640 120.570 0.067 0.000 3.066 117 I HA 0.487 4.663 4.170 0.010 0.000 0.307 117 I C -1.241 174.865 176.117 -0.019 0.000 1.366 117 I CA -0.356 60.878 61.300 -0.110 0.000 0.972 117 I CB 2.141 39.785 38.000 -0.595 0.000 1.307 117 I HN 0.829 nan 8.210 nan 0.000 0.470 118 E N 5.382 125.592 120.200 0.017 0.000 2.248 118 E HA 0.510 4.866 4.350 0.010 0.000 0.267 118 E C -1.618 175.045 176.600 0.105 0.000 0.877 118 E CA -0.720 55.715 56.400 0.058 0.000 0.759 118 E CB 1.853 31.564 29.700 0.018 0.000 1.182 118 E HN 0.519 nan 8.360 nan 0.000 0.418 119 I N 4.040 124.669 120.570 0.098 0.000 2.312 119 I HA 0.461 4.637 4.170 0.010 0.000 0.291 119 I C 0.589 176.574 176.117 -0.220 0.000 1.031 119 I CA 0.061 61.381 61.300 0.034 0.000 1.293 119 I CB 1.201 39.281 38.000 0.133 0.000 1.403 119 I HN 0.643 nan 8.210 nan 0.000 0.484 120 G N 2.493 111.173 108.800 -0.200 0.000 2.846 120 G HA2 0.334 4.300 3.960 0.010 0.000 0.299 120 G HA3 0.334 4.300 3.960 0.010 0.000 0.299 120 G C -0.494 174.327 174.900 -0.132 0.000 1.242 120 G CA -0.730 44.169 45.100 -0.334 0.000 0.800 120 G HN 0.668 nan 8.290 nan 0.000 0.538 121 H N -1.973 117.086 119.070 -0.018 0.000 2.594 121 H HA -0.158 4.403 4.556 0.008 0.000 0.316 121 H C 0.263 175.544 175.328 -0.078 0.000 1.107 121 H CA 0.328 56.459 56.048 0.139 0.000 1.133 121 H CB -1.304 28.648 29.762 0.317 0.000 1.459 121 H HN 0.264 nan 8.280 nan 0.000 0.411 122 V N 1.592 121.381 119.914 -0.207 0.000 2.415 122 V HA 0.027 4.153 4.120 0.010 0.000 0.267 122 V C 0.766 176.553 176.094 -0.511 0.000 1.042 122 V CA 0.161 62.173 62.300 -0.481 0.000 1.000 122 V CB 0.675 32.125 31.823 -0.621 0.000 1.015 122 V HN 0.470 nan 8.190 nan 0.000 0.478 123 N N 5.417 123.774 118.700 -0.570 0.000 2.623 123 N HA 0.407 5.153 4.740 0.010 0.000 0.256 123 N C -1.426 174.138 175.510 0.089 0.000 1.045 123 N CA -0.299 52.495 53.050 -0.427 0.000 0.863 123 N CB 1.490 39.372 38.487 -1.009 0.000 1.182 123 N HN 0.344 nan 8.380 nan 0.000 0.523 124 F N 0.951 120.980 119.950 0.131 0.000 2.495 124 F HA 0.321 4.854 4.527 0.011 0.000 0.327 124 F C 1.329 177.254 175.800 0.210 0.000 1.103 124 F CA -1.549 56.552 58.000 0.168 0.000 0.949 124 F CB 1.315 40.386 39.000 0.118 0.000 1.142 124 F HN 0.181 nan 8.300 nan 0.000 0.457 125 S N 3.136 118.977 115.700 0.235 0.000 2.584 125 S HA 0.227 4.703 4.470 0.010 0.000 0.270 125 S C -1.978 172.646 174.600 0.039 0.000 1.346 125 S CA -0.829 57.339 58.200 -0.054 0.000 1.018 125 S CB 1.043 64.099 63.200 -0.240 0.000 0.899 125 S HN 0.369 nan 8.310 nan 0.000 0.542 126 P HA -0.057 nan 4.420 nan 0.000 0.216 126 P C 1.629 178.933 177.300 0.007 0.000 1.150 126 P CA 1.898 65.013 63.100 0.024 0.000 0.837 126 P CB -0.307 31.390 31.700 -0.005 0.000 0.786 127 A N -0.894 121.908 122.820 -0.030 0.000 1.940 127 A HA -0.186 4.140 4.320 0.010 0.000 0.219 127 A C 2.233 179.798 177.584 -0.030 0.000 1.176 127 A CA 1.436 53.452 52.037 -0.034 0.000 0.631 127 A CB -1.556 17.411 19.000 -0.055 0.000 0.814 127 A HN 0.171 nan 8.150 nan 0.000 0.446 128 L N -1.472 119.730 121.223 -0.035 0.000 2.127 128 L HA 0.027 4.372 4.340 0.010 0.000 0.203 128 L C 2.285 179.153 176.870 -0.003 0.000 1.080 128 L CA 0.684 55.477 54.840 -0.077 0.000 0.768 128 L CB -0.402 41.532 42.059 -0.208 0.000 0.924 128 L HN 0.564 nan 8.230 nan 0.000 0.444 133 L N 1.032 122.249 121.223 -0.010 0.000 2.179 133 L HA 0.309 4.655 4.340 0.010 0.000 0.208 133 L C 3.053 179.886 176.870 -0.062 0.000 1.096 133 L CA 2.005 56.827 54.840 -0.030 0.000 0.779 133 L CB -0.242 41.779 42.059 -0.064 0.000 0.922 133 L HN 0.519 nan 8.230 nan 0.000 0.443 134 A N -0.628 122.142 122.820 -0.083 0.000 1.865 134 A HA -0.228 4.098 4.320 0.010 0.000 0.217 134 A C 2.428 180.172 177.584 0.266 0.000 1.191 134 A CA 2.492 54.489 52.037 -0.067 0.000 0.623 134 A CB -1.113 17.968 19.000 0.134 0.000 0.826 134 A HN 0.384 nan 8.150 nan 0.000 0.444 135 T N -0.651 114.051 114.554 0.248 0.000 2.746 135 T HA -0.157 4.199 4.350 0.010 0.000 0.267 135 T C 1.864 176.813 174.700 0.414 0.000 1.039 135 T CA 1.693 64.007 62.100 0.358 0.000 1.142 135 T CB -0.210 68.743 68.868 0.141 0.000 0.866 135 T HN 0.738 nan 8.240 nan 0.000 0.444 136 E N 0.718 121.072 120.200 0.256 0.000 2.152 136 E HA -0.031 4.325 4.350 0.010 0.000 0.192 136 E C 2.319 179.097 176.600 0.297 0.000 0.983 136 E CA 0.820 57.390 56.400 0.283 0.000 0.818 136 E CB -0.209 29.590 29.700 0.166 0.000 0.758 136 E HN 0.461 nan 8.360 nan 0.000 0.467 137 A N 0.514 123.465 122.820 0.219 0.000 1.883 137 A HA -0.164 4.162 4.320 0.010 0.000 0.217 137 A C 2.406 180.132 177.584 0.237 0.000 1.186 137 A CA 1.658 53.811 52.037 0.193 0.000 0.624 137 A CB -0.841 18.246 19.000 0.146 0.000 0.822 137 A HN 0.222 nan 8.150 nan 0.000 0.444 138 V N -1.194 118.921 119.914 0.336 0.000 2.261 138 V HA -0.250 3.876 4.120 0.010 0.000 0.246 138 V C 2.318 178.465 176.094 0.089 0.000 1.047 138 V CA 2.212 64.626 62.300 0.189 0.000 1.015 138 V CB -1.015 30.882 31.823 0.122 0.000 0.642 138 V HN 0.633 nan 8.190 nan 0.000 0.446 139 F N 0.399 120.413 119.950 0.105 0.000 2.161 139 F HA -0.187 4.346 4.527 0.010 0.000 0.300 139 F C 2.049 177.927 175.800 0.129 0.000 1.089 139 F CA 1.532 59.633 58.000 0.169 0.000 1.282 139 F CB -0.347 38.862 39.000 0.347 0.000 1.010 139 F HN 0.029 nan 8.300 nan 0.000 0.485 140 L N -0.187 121.078 121.223 0.071 0.000 2.043 140 L HA -0.285 4.061 4.340 0.010 0.000 0.212 140 L C 2.482 179.227 176.870 -0.209 0.000 1.075 140 L CA 1.378 56.160 54.840 -0.097 0.000 0.752 140 L CB -0.802 41.263 42.059 0.010 0.000 0.891 140 L HN 0.248 nan 8.230 nan 0.000 0.432 141 L N -1.221 119.899 121.223 -0.172 0.000 2.156 141 L HA -0.190 4.156 4.340 0.010 0.000 0.208 141 L C 2.512 179.307 176.870 -0.125 0.000 1.095 141 L CA 0.411 55.144 54.840 -0.178 0.000 0.770 141 L CB -0.371 41.492 42.059 -0.327 0.000 0.914 141 L HN 0.248 nan 8.230 nan 0.000 0.439 142 L N 1.107 122.212 121.223 -0.196 0.000 1.970 142 L HA -0.249 4.097 4.340 0.010 0.000 0.212 142 L C 3.021 179.561 176.870 -0.551 0.000 1.071 142 L CA 2.777 57.459 54.840 -0.264 0.000 0.751 142 L CB -0.932 41.064 42.059 -0.105 0.000 0.889 142 L HN 0.162 nan 8.230 nan 0.000 0.432 143 K N -1.562 118.419 120.400 -0.698 0.000 2.044 143 K HA -0.205 4.121 4.320 0.010 0.000 0.210 143 K C 2.023 178.385 176.600 -0.395 0.000 1.049 143 K CA 2.440 58.328 56.287 -0.664 0.000 0.927 143 K CB -1.991 30.168 32.500 -0.567 0.000 0.713 143 K HN 0.592 nan 8.250 nan 0.000 0.443 144 T N 0.279 114.669 114.554 -0.273 0.000 2.746 144 T HA 0.035 4.391 4.350 0.010 0.000 0.267 144 T C 2.372 176.966 174.700 -0.176 0.000 1.039 144 T CA 1.430 63.442 62.100 -0.147 0.000 1.142 144 T CB -0.479 68.339 68.868 -0.083 0.000 0.866 144 T HN 0.664 nan 8.240 nan 0.000 0.444 145 A N 0.960 123.597 122.820 -0.304 0.000 1.902 145 A HA 0.016 4.341 4.320 0.010 0.000 0.217 145 A C 1.934 179.293 177.584 -0.375 0.000 1.181 145 A CA 1.286 53.046 52.037 -0.461 0.000 0.623 145 A CB -0.925 17.628 19.000 -0.746 0.000 0.818 145 A HN 0.452 nan 8.150 nan 0.000 0.443 146 F N 0.330 120.036 119.950 -0.407 0.000 2.186 146 F HA -0.063 4.470 4.527 0.010 0.000 0.299 146 F C 2.362 178.039 175.800 -0.205 0.000 1.090 146 F CA 1.456 59.178 58.000 -0.464 0.000 1.307 146 F CB -0.543 37.701 39.000 -1.259 0.000 1.019 146 F HN 0.310 nan 8.300 nan 0.000 0.489 147 E N 0.083 120.269 120.200 -0.022 0.000 2.204 147 E HA -0.133 4.223 4.350 0.010 0.000 0.194 147 E C 1.970 178.608 176.600 0.064 0.000 0.989 147 E CA 0.695 57.136 56.400 0.069 0.000 0.824 147 E CB -0.278 29.457 29.700 0.059 0.000 0.756 147 E HN 0.397 nan 8.360 nan 0.000 0.477 148 L N -0.325 120.931 121.223 0.054 0.000 2.610 148 L HA 0.086 4.432 4.340 0.010 0.000 0.232 148 L C 1.196 178.089 176.870 0.038 0.000 1.149 148 L CA 0.377 55.261 54.840 0.073 0.000 0.872 148 L CB 0.041 42.185 42.059 0.141 0.000 0.992 148 L HN 0.282 nan 8.230 nan 0.000 0.447 149 G N -1.403 107.446 108.800 0.083 0.000 2.132 149 G HA2 -0.306 3.660 3.960 0.010 0.000 0.228 149 G HA3 -0.306 3.660 3.960 0.010 0.000 0.228 149 G C -0.020 174.924 174.900 0.074 0.000 1.000 149 G CA -0.587 44.573 45.100 0.100 0.000 0.693 149 G HN 0.213 nan 8.290 nan 0.000 0.515 150 Y N 0.002 120.328 120.300 0.044 0.000 2.597 150 Y HA 0.277 4.832 4.550 0.008 0.000 0.336 150 Y C 2.140 178.120 175.900 0.133 0.000 1.216 150 Y CA 0.553 58.662 58.100 0.015 0.000 1.463 150 Y CB 0.468 38.779 38.460 -0.248 0.000 1.303 150 Y HN 0.142 nan 8.280 nan 0.000 0.576 151 R N 1.150 121.753 120.500 0.172 0.000 2.189 151 R HA 0.110 4.456 4.340 0.010 0.000 0.203 151 R C 0.284 176.726 176.300 0.237 0.000 1.012 151 R CA 0.387 56.569 56.100 0.136 0.000 1.015 151 R CB 0.382 30.617 30.300 -0.108 0.000 0.938 151 R HN 0.504 nan 8.270 nan 0.000 0.472 152 R N 0.253 120.889 120.500 0.227 0.000 2.522 152 R HA 0.245 4.590 4.340 0.010 0.000 0.283 152 R C -1.992 174.404 176.300 0.160 0.000 1.074 152 R CA -0.425 55.806 56.100 0.218 0.000 0.925 152 R CB 1.830 32.213 30.300 0.138 0.000 1.205 152 R HN 0.074 nan 8.270 nan 0.000 0.436 153 C N 3.646 123.069 119.300 0.205 0.000 2.369 153 C HA 0.519 4.985 4.460 0.010 0.000 0.322 153 C C -0.268 174.970 174.990 0.413 0.000 1.258 153 C CA -0.302 58.818 59.018 0.169 0.000 1.487 153 C CB 1.287 29.023 27.740 -0.007 0.000 2.165 153 C HN 0.987 nan 8.230 nan 0.000 0.483 154 E N 3.516 123.903 120.200 0.312 0.000 2.222 154 E HA 0.497 4.852 4.350 0.010 0.000 0.272 154 E C -1.477 175.284 176.600 0.268 0.000 0.982 154 E CA -0.595 55.995 56.400 0.317 0.000 0.842 154 E CB 1.321 31.126 29.700 0.174 0.000 1.144 154 E HN 0.776 nan 8.360 nan 0.000 0.397 155 W N 4.122 125.399 121.300 -0.039 0.000 2.900 155 W HA 0.417 5.085 4.660 0.012 0.000 0.336 155 W C -1.446 175.095 176.519 0.037 0.000 1.064 155 W CA -0.454 56.746 57.345 -0.241 0.000 1.237 155 W CB 1.202 30.118 29.460 -0.908 0.000 1.391 155 W HN 0.595 nan 8.180 nan 0.000 0.468 156 R N 3.960 124.368 120.500 -0.154 0.000 2.803 156 R HA 0.738 5.084 4.340 0.010 0.000 0.276 156 R C -0.689 175.573 176.300 -0.062 0.000 0.978 156 R CA -0.352 55.774 56.100 0.044 0.000 0.939 156 R CB 2.098 32.385 30.300 -0.022 0.000 1.179 156 R HN 0.557 nan 8.270 nan 0.000 0.472 157 C N -1.548 117.832 119.300 0.135 0.000 3.311 157 C HA 0.416 4.882 4.460 0.010 0.000 0.325 157 C C -0.657 174.343 174.990 0.017 0.000 1.352 157 C CA -1.207 57.837 59.018 0.044 0.000 1.308 157 C CB 1.662 29.487 27.740 0.141 0.000 1.619 157 C HN 0.817 nan 8.230 nan 0.000 0.469 158 D N 1.434 121.804 120.400 -0.050 0.000 2.424 158 D HA 0.114 4.759 4.640 0.010 0.000 0.244 158 D C 1.587 177.800 176.300 -0.144 0.000 1.134 158 D CA 1.056 55.010 54.000 -0.076 0.000 0.881 158 D CB 1.670 42.459 40.800 -0.018 0.000 1.191 158 D HN 0.914 nan 8.370 nan 0.000 0.445 159 S N 4.117 119.640 115.700 -0.295 0.000 2.440 159 S HA -0.201 4.275 4.470 0.010 0.000 0.238 159 S C 1.545 176.060 174.600 -0.142 0.000 1.010 159 S CA 0.766 58.677 58.200 -0.482 0.000 0.972 159 S CB -0.115 62.750 63.200 -0.558 0.000 0.774 159 S HN 0.570 nan 8.310 nan 0.000 0.501 160 R N 1.334 121.794 120.500 -0.067 0.000 2.276 160 R HA 0.188 4.533 4.340 0.010 0.000 0.203 160 R C 0.391 176.642 176.300 -0.082 0.000 1.017 160 R CA 0.471 56.581 56.100 0.017 0.000 1.010 160 R CB -0.336 30.044 30.300 0.133 0.000 0.900 160 R HN 0.321 nan 8.270 nan 0.000 0.469 161 N N 1.039 119.568 118.700 -0.285 0.000 2.602 161 N HA 0.115 4.860 4.740 0.010 0.000 0.238 161 N C 0.312 175.701 175.510 -0.201 0.000 1.084 161 N CA -0.131 52.552 53.050 -0.612 0.000 0.952 161 N CB 1.201 39.316 38.487 -0.620 0.000 1.244 161 N HN 0.100 nan 8.380 nan 0.000 0.512 162 A N 3.592 126.331 122.820 -0.135 0.000 1.873 162 A HA -0.041 4.285 4.320 0.010 0.000 0.215 162 A C 2.111 179.681 177.584 -0.023 0.000 1.186 162 A CA 1.661 53.680 52.037 -0.031 0.000 0.616 162 A CB -0.788 18.206 19.000 -0.010 0.000 0.823 162 A HN 0.638 nan 8.150 nan 0.000 0.442 163 A N -0.628 122.167 122.820 -0.042 0.000 1.883 163 A HA -0.164 4.161 4.320 0.010 0.000 0.217 163 A C 2.519 180.110 177.584 0.013 0.000 1.186 163 A CA 2.401 54.431 52.037 -0.012 0.000 0.624 163 A CB -1.063 17.938 19.000 0.001 0.000 0.822 163 A HN 0.612 nan 8.150 nan 0.000 0.444 164 S N -0.523 115.193 115.700 0.027 0.000 2.368 164 S HA -0.036 4.440 4.470 0.010 0.000 0.225 164 S C 2.189 176.859 174.600 0.118 0.000 1.030 164 S CA 1.613 59.916 58.200 0.171 0.000 0.999 164 S CB -0.520 62.791 63.200 0.186 0.000 0.844 164 S HN 0.859 nan 8.310 nan 0.000 0.459 165 A N 1.323 124.190 122.820 0.078 0.000 1.902 165 A HA 0.173 4.499 4.320 0.010 0.000 0.217 165 A C 2.467 179.956 177.584 -0.159 0.000 1.181 165 A CA 1.931 53.972 52.037 0.006 0.000 0.623 165 A CB -1.372 17.777 19.000 0.249 0.000 0.818 165 A HN 0.777 nan 8.150 nan 0.000 0.443 166 A N -0.184 122.590 122.820 -0.077 0.000 1.898 166 A HA 0.202 4.528 4.320 0.010 0.000 0.216 166 A C 2.517 180.007 177.584 -0.157 0.000 1.181 166 A CA 1.966 53.947 52.037 -0.093 0.000 0.620 166 A CB -1.066 17.902 19.000 -0.054 0.000 0.819 166 A HN 1.084 nan 8.150 nan 0.000 0.442 167 A N 0.107 122.834 122.820 -0.156 0.000 1.892 167 A HA 0.037 4.363 4.320 0.010 0.000 0.218 167 A C 2.525 179.909 177.584 -0.333 0.000 1.188 167 A CA 2.488 54.407 52.037 -0.197 0.000 0.631 167 A CB -1.131 17.829 19.000 -0.067 0.000 0.822 167 A HN 1.120 nan 8.150 nan 0.000 0.447 168 A N -0.718 121.690 122.820 -0.687 0.000 1.883 168 A HA -0.196 4.129 4.320 0.010 0.000 0.217 168 A C 2.311 179.744 177.584 -0.252 0.000 1.186 168 A CA 1.756 53.249 52.037 -0.906 0.000 0.624 168 A CB -0.560 17.438 19.000 -1.670 0.000 0.822 168 A HN 0.498 nan 8.150 nan 0.000 0.444 169 R N -0.377 119.973 120.500 -0.251 0.000 2.073 169 R HA -0.160 4.186 4.340 0.010 0.000 0.234 169 R C 2.453 178.741 176.300 -0.021 0.000 1.134 169 R CA 1.812 57.890 56.100 -0.036 0.000 0.952 169 R CB -0.387 29.904 30.300 -0.015 0.000 0.850 169 R HN 0.588 nan 8.270 nan 0.000 0.433 170 R N -0.550 119.887 120.500 -0.105 0.000 2.091 170 R HA -0.157 4.189 4.340 0.010 0.000 0.238 170 R C 2.048 178.250 176.300 -0.164 0.000 1.136 170 R CA 1.947 57.946 56.100 -0.167 0.000 0.959 170 R CB -0.382 29.755 30.300 -0.271 0.000 0.856 170 R HN 0.163 nan 8.270 nan 0.000 0.437 171 F N -0.576 119.369 119.950 -0.008 0.000 2.546 171 F HA 0.123 4.656 4.527 0.010 0.000 0.298 171 F C 1.768 177.594 175.800 0.043 0.000 1.120 171 F CA 1.492 59.540 58.000 0.081 0.000 1.456 171 F CB 0.336 39.467 39.000 0.217 0.000 1.088 171 F HN 0.444 nan 8.300 nan 0.000 0.572 172 G N -1.227 107.681 108.800 0.180 0.000 2.184 172 G HA2 -0.248 3.718 3.960 0.010 0.000 0.206 172 G HA3 -0.248 3.718 3.960 0.010 0.000 0.206 172 G C 0.266 175.205 174.900 0.065 0.000 0.995 172 G CA -0.672 44.475 45.100 0.079 0.000 0.651 172 G HN 0.141 nan 8.290 nan 0.000 0.511 173 F N 1.557 121.581 119.950 0.124 0.000 2.506 173 F HA 0.495 5.028 4.527 0.010 0.000 0.351 173 F C 1.021 176.972 175.800 0.252 0.000 1.136 173 F CA 0.197 58.303 58.000 0.177 0.000 1.298 173 F CB 0.703 39.768 39.000 0.108 0.000 1.145 173 F HN -0.037 nan 8.300 nan 0.000 0.593 174 Q N 2.733 122.818 119.800 0.474 0.000 2.282 174 Q HA 0.241 4.587 4.340 0.010 0.000 0.260 174 Q C -0.891 175.375 176.000 0.443 0.000 0.964 174 Q CA -0.908 55.124 55.803 0.381 0.000 0.880 174 Q CB 1.955 30.823 28.738 0.217 0.000 1.286 174 Q HN 0.564 nan 8.270 nan 0.000 0.445 175 F N 2.110 122.190 119.950 0.218 0.000 2.467 175 F HA 0.069 4.602 4.527 0.010 0.000 0.362 175 F C 0.885 176.610 175.800 -0.125 0.000 1.090 175 F CA 0.522 58.422 58.000 -0.168 0.000 1.202 175 F CB 0.620 39.436 39.000 -0.307 0.000 1.113 175 F HN 0.599 nan 8.300 nan 0.000 0.541 176 E N 3.367 123.031 120.200 -0.894 0.000 2.290 176 E HA 0.347 4.703 4.350 0.010 0.000 0.197 176 E C 0.670 176.711 176.600 -0.932 0.000 0.948 176 E CA 0.274 56.278 56.400 -0.660 0.000 0.895 176 E CB 0.530 30.041 29.700 -0.315 0.000 0.865 176 E HN 0.867 nan 8.360 nan 0.000 0.486 177 G N -0.155 107.764 108.800 -1.467 0.000 2.324 177 G HA2 0.126 4.092 3.960 0.010 0.000 0.293 177 G HA3 0.126 4.092 3.960 0.010 0.000 0.293 177 G C -1.249 173.458 174.900 -0.321 0.000 1.297 177 G CA -0.825 43.759 45.100 -0.861 0.000 0.853 177 G HN -0.098 nan 8.290 nan 0.000 0.535 178 T N 1.377 115.971 114.554 0.067 0.000 2.815 178 T HA 0.515 4.870 4.350 0.010 0.000 0.289 178 T C 0.199 174.953 174.700 0.090 0.000 1.000 178 T CA -0.354 61.882 62.100 0.227 0.000 0.958 178 T CB 0.955 70.058 68.868 0.391 0.000 0.944 178 T HN 0.481 nan 8.240 nan 0.000 0.442 179 L N 4.593 125.851 121.223 0.058 0.000 2.363 179 L HA 0.346 4.692 4.340 0.010 0.000 0.286 179 L C 0.851 177.736 176.870 0.025 0.000 1.106 179 L CA -0.451 54.405 54.840 0.027 0.000 0.859 179 L CB -0.130 41.938 42.059 0.015 0.000 1.223 179 L HN 0.388 nan 8.230 nan 0.000 0.446 180 R N 3.559 124.074 120.500 0.025 0.000 2.442 180 R HA 0.129 4.475 4.340 0.010 0.000 0.291 180 R C 0.228 176.534 176.300 0.010 0.000 1.069 180 R CA -0.379 55.732 56.100 0.019 0.000 1.022 180 R CB 0.256 30.570 30.300 0.024 0.000 0.976 180 R HN 0.529 nan 8.270 nan 0.000 0.443 181 Q N -0.620 119.182 119.800 0.003 0.000 2.453 181 Q HA -0.265 4.081 4.340 0.010 0.000 0.294 181 Q C -0.232 175.770 176.000 0.003 0.000 1.295 181 Q CA 0.567 56.371 55.803 0.001 0.000 0.853 181 Q CB -1.366 27.375 28.738 0.004 0.000 1.193 181 Q HN 0.813 nan 8.270 nan 0.000 0.461 185 V N 4.249 124.152 119.914 -0.018 0.000 2.350 185 V HA 0.722 4.848 4.120 0.010 0.000 0.285 185 V C 0.688 176.757 176.094 -0.041 0.000 1.014 185 V CA -0.049 62.231 62.300 -0.032 0.000 0.831 185 V CB 1.225 33.021 31.823 -0.044 0.000 1.000 185 V HN 1.264 nan 8.190 nan 0.000 0.433 186 K N 4.512 124.886 120.400 -0.043 0.000 3.257 186 K HA -0.251 4.075 4.320 0.010 0.000 0.270 186 K C 0.935 177.514 176.600 -0.035 0.000 0.984 186 K CA 1.455 57.714 56.287 -0.047 0.000 0.739 186 K CB -2.661 29.802 32.500 -0.061 0.000 1.351 186 K HN 0.971 nan 8.250 nan 0.000 0.463 187 R N -2.685 117.800 120.500 -0.025 0.000 4.000 187 R HA -0.201 4.145 4.340 0.010 0.000 0.362 187 R C 0.253 176.542 176.300 -0.019 0.000 1.183 187 R CA 1.835 57.924 56.100 -0.019 0.000 1.011 187 R CB -1.231 29.058 30.300 -0.018 0.000 1.501 187 R HN 0.842 nan 8.270 nan 0.000 0.553 188 R N 0.611 121.097 120.500 -0.023 0.000 2.732 188 R HA 0.251 4.597 4.340 0.010 0.000 0.278 188 R C -0.055 176.234 176.300 -0.017 0.000 0.976 188 R CA -1.058 55.030 56.100 -0.021 0.000 0.963 188 R CB 1.081 31.365 30.300 -0.027 0.000 1.150 188 R HN -0.035 nan 8.270 nan 0.000 0.478 189 N N 1.097 119.789 118.700 -0.014 0.000 2.454 189 N HA -0.047 4.698 4.740 0.010 0.000 0.254 189 N C -0.763 174.737 175.510 -0.017 0.000 1.228 189 N CA 0.321 53.363 53.050 -0.012 0.000 0.900 189 N CB 0.672 39.154 38.487 -0.010 0.000 1.089 189 N HN 0.387 nan 8.380 nan 0.000 0.449 190 R N 2.142 122.632 120.500 -0.018 0.000 2.476 190 R HA 0.308 4.654 4.340 0.010 0.000 0.305 190 R C -1.525 174.756 176.300 -0.031 0.000 0.965 190 R CA -0.746 55.338 56.100 -0.027 0.000 0.867 190 R CB 0.654 30.939 30.300 -0.025 0.000 1.176 190 R HN 0.529 nan 8.270 nan 0.000 0.447 191 D N 2.789 123.158 120.400 -0.053 0.000 2.210 191 D HA 0.201 4.847 4.640 0.010 0.000 0.249 191 D C -0.601 175.637 176.300 -0.103 0.000 1.078 191 D CA 0.008 53.972 54.000 -0.060 0.000 0.875 191 D CB 2.101 42.864 40.800 -0.062 0.000 1.175 191 D HN 0.398 nan 8.370 nan 0.000 0.440 192 T N 2.518 117.045 114.554 -0.045 0.000 2.749 192 T HA 0.167 4.523 4.350 0.010 0.000 0.287 192 T C -0.022 174.720 174.700 0.071 0.000 0.970 192 T CA -0.565 61.525 62.100 -0.016 0.000 0.980 192 T CB 0.412 69.287 68.868 0.012 0.000 0.924 192 T HN 0.181 nan 8.240 nan 0.000 0.456 193 H N 1.976 121.127 119.070 0.135 0.000 2.722 193 H HA 0.332 4.894 4.556 0.010 0.000 0.328 193 H C -0.148 175.248 175.328 0.114 0.000 1.067 193 H CA -0.443 55.712 56.048 0.178 0.000 1.447 193 H CB 0.608 30.529 29.762 0.265 0.000 1.469 193 H HN 0.245 nan 8.280 nan 0.000 0.544 194 V N 6.142 126.083 119.914 0.045 0.000 2.384 194 V HA 0.305 4.431 4.120 0.010 0.000 0.287 194 V C -0.264 175.741 176.094 -0.147 0.000 1.020 194 V CA -0.516 61.792 62.300 0.013 0.000 0.850 194 V CB 0.432 32.229 31.823 -0.043 0.000 0.987 194 V HN 0.495 nan 8.190 nan 0.000 0.436 195 F N 2.409 122.481 119.950 0.202 0.000 2.561 195 F HA 0.823 5.355 4.527 0.010 0.000 0.321 195 F C 0.500 176.500 175.800 0.333 0.000 1.065 195 F CA -0.500 57.653 58.000 0.256 0.000 0.934 195 F CB 2.426 41.611 39.000 0.308 0.000 1.215 195 F HN 0.559 nan 8.300 nan 0.000 0.471 199 D N 0.469 120.937 120.400 0.113 0.000 2.149 199 D HA -0.128 4.518 4.640 0.010 0.000 0.198 199 D C 1.664 177.941 176.300 -0.037 0.000 0.990 199 D CA 1.666 55.660 54.000 -0.011 0.000 0.839 199 D CB -0.285 40.625 40.800 0.183 0.000 0.948 199 D HN 0.743 nan 8.370 nan 0.000 0.460 200 G N 0.270 109.067 108.800 -0.006 0.000 2.422 200 G HA2 -0.245 3.720 3.960 0.010 0.000 0.218 200 G HA3 -0.245 3.720 3.960 0.010 0.000 0.218 200 G C 1.535 176.406 174.900 -0.049 0.000 1.140 200 G CA 0.519 45.609 45.100 -0.016 0.000 0.775 200 G HN 0.368 nan 8.290 nan 0.000 0.545 201 E N -0.710 119.452 120.200 -0.063 0.000 2.152 201 E HA -0.070 4.286 4.350 0.010 0.000 0.192 201 E C 1.944 178.469 176.600 -0.124 0.000 0.983 201 E CA 0.356 56.711 56.400 -0.076 0.000 0.818 201 E CB -0.214 29.461 29.700 -0.041 0.000 0.758 201 E HN 0.667 nan 8.360 nan 0.000 0.467 202 W N 2.500 123.534 121.300 -0.443 0.000 2.379 202 W HA -0.188 4.478 4.660 0.011 0.000 0.307 202 W C 0.878 177.242 176.519 -0.259 0.000 1.200 202 W CA 1.333 58.362 57.345 -0.528 0.000 1.297 202 W CB -0.120 28.620 29.460 -1.200 0.000 1.140 202 W HN 0.009 nan 8.180 nan 0.000 0.507 203 D N 1.077 121.308 120.400 -0.282 0.000 2.133 203 D HA -0.115 4.531 4.640 0.010 0.000 0.195 203 D C 1.199 177.339 176.300 -0.267 0.000 0.997 203 D CA 1.815 55.654 54.000 -0.267 0.000 0.840 203 D CB -0.635 40.116 40.800 -0.082 0.000 0.947 203 D HN 0.074 nan 8.370 nan 0.000 0.452 204 A N 0.000 122.699 122.820 -0.202 0.000 2.254 204 A HA 0.000 4.326 4.320 0.010 0.000 0.244 204 A CA 0.000 51.948 52.037 -0.148 0.000 0.836 204 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486