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 2wdl_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.621 32.600 0.034 0.000 1.302 2 K N 1.549 121.969 120.400 0.033 0.000 1.895 2 K HA -0.089 4.231 4.320 -0.000 0.000 0.229 2 K C 0.094 176.722 176.600 0.047 0.000 1.161 2 K CA 0.847 57.155 56.287 0.035 0.000 1.288 2 K CB -0.689 31.830 32.500 0.032 0.000 0.962 2 K HN 0.786 nan 8.250 nan 0.000 0.326 3 E N 0.589 120.819 120.200 0.050 0.000 2.476 3 E HA -0.022 4.328 4.350 -0.000 0.000 0.199 3 E C 0.553 177.196 176.600 0.071 0.000 1.021 3 E CA -0.305 56.136 56.400 0.069 0.000 0.907 3 E CB 0.064 29.807 29.700 0.071 0.000 0.974 3 E HN 0.389 nan 8.360 nan 0.000 0.489 4 V N 0.048 119.990 119.914 0.046 0.000 2.450 4 V HA 0.457 4.577 4.120 -0.000 0.000 0.281 4 V C 0.603 176.713 176.094 0.026 0.000 1.019 4 V CA -0.195 62.122 62.300 0.029 0.000 1.062 4 V CB 0.401 32.231 31.823 0.012 0.000 0.979 4 V HN 0.257 nan 8.190 nan 0.000 0.477 5 A N 4.985 127.813 122.820 0.013 0.000 3.176 5 A HA 0.856 5.176 4.320 -0.000 0.000 0.182 5 A C 0.221 177.788 177.584 -0.029 0.000 2.036 5 A CA -0.212 51.822 52.037 -0.005 0.000 0.938 5 A CB 0.483 19.462 19.000 -0.037 0.000 1.909 5 A HN 1.302 nan 8.150 nan 0.000 0.760 6 V N -0.505 119.373 119.914 -0.060 0.000 2.509 6 V HA 0.256 4.376 4.120 -0.000 0.000 0.289 6 V C -1.095 174.986 176.094 -0.022 0.000 1.026 6 V CA -0.452 61.831 62.300 -0.029 0.000 0.872 6 V CB 0.897 32.706 31.823 -0.023 0.000 1.017 6 V HN 0.670 nan 8.190 nan 0.000 0.436 7 Y N 3.687 123.906 120.300 -0.135 0.000 2.511 7 Y HA 0.421 4.971 4.550 -0.000 0.000 0.347 7 Y C 0.336 176.175 175.900 -0.102 0.000 1.257 7 Y CA 0.344 58.364 58.100 -0.133 0.000 1.469 7 Y CB 0.920 39.319 38.460 -0.102 0.000 1.353 7 Y HN 0.683 nan 8.280 nan 0.000 0.617 8 Q N 5.101 124.636 119.800 -0.442 0.000 2.337 8 Q HA 0.334 4.674 4.340 -0.000 0.000 0.260 8 Q C -0.685 175.081 176.000 -0.390 0.000 0.982 8 Q CA -0.468 55.144 55.803 -0.319 0.000 0.734 8 Q CB 0.027 28.637 28.738 -0.213 0.000 1.272 8 Q HN 0.735 nan 8.270 nan 0.000 0.461 9 I N 6.937 127.350 120.570 -0.263 0.000 2.726 9 I HA -0.325 3.845 4.170 -0.000 0.000 0.126 9 I C -1.289 174.704 176.117 -0.206 0.000 0.882 9 I CA 0.116 61.307 61.300 -0.182 0.000 2.786 9 I CB -0.315 37.623 38.000 -0.103 0.000 0.548 9 I HN 0.593 nan 8.210 nan 0.000 0.352 10 P HA -0.136 nan 4.420 nan 0.000 0.199 10 P C 1.302 178.553 177.300 -0.082 0.000 1.118 10 P CA 1.278 64.247 63.100 -0.219 0.000 0.913 10 P CB 0.225 31.796 31.700 -0.214 0.000 0.738 11 V N 0.172 120.066 119.914 -0.033 0.000 5.419 11 V HA -0.038 4.082 4.120 -0.000 0.000 0.270 11 V C 2.638 178.731 176.094 -0.002 0.000 1.335 11 V CA 0.097 62.396 62.300 -0.001 0.000 0.646 11 V CB -1.392 30.443 31.823 0.019 0.000 1.265 11 V HN -0.020 nan 8.190 nan 0.000 0.359 12 L N 0.063 121.292 121.223 0.009 0.000 2.131 12 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 12 L C 1.352 178.225 176.870 0.006 0.000 1.092 12 L CA 0.445 55.289 54.840 0.007 0.000 0.759 12 L CB -0.627 41.439 42.059 0.011 0.000 0.903 12 L HN 0.539 nan 8.230 nan 0.000 0.435 13 S N 0.373 116.086 115.700 0.022 0.000 2.691 13 S HA -0.094 4.376 4.470 -0.000 0.000 0.320 13 S C -1.750 172.869 174.600 0.033 0.000 1.241 13 S CA -0.731 57.499 58.200 0.049 0.000 1.028 13 S CB -0.044 63.220 63.200 0.107 0.000 0.726 13 S HN 0.047 nan 8.310 nan 0.000 0.488 14 P HA 0.094 nan 4.420 nan 0.000 0.323 14 P C -0.151 177.181 177.300 0.052 0.000 1.435 14 P CA -0.127 62.993 63.100 0.034 0.000 0.853 14 P CB 0.224 31.945 31.700 0.036 0.000 2.066 15 S N -1.594 114.150 115.700 0.074 0.000 2.399 15 S HA 0.609 5.079 4.470 -0.000 0.000 0.215 15 S C 0.539 175.242 174.600 0.171 0.000 1.456 15 S CA -0.604 57.658 58.200 0.105 0.000 1.199 15 S CB 0.264 63.475 63.200 0.018 0.000 1.063 15 S HN 0.432 nan 8.310 nan 0.000 0.476 16 G N 2.508 111.528 108.800 0.367 0.000 2.679 16 G HA2 0.497 4.457 3.960 -0.000 0.000 0.158 16 G HA3 0.497 4.457 3.960 -0.000 0.000 0.158 16 G C 0.184 175.104 174.900 0.033 0.000 1.702 16 G CA -0.267 44.866 45.100 0.055 0.000 1.041 16 G HN 0.713 nan 8.290 nan 0.000 0.507 17 R N -3.285 117.158 120.500 -0.096 0.000 2.829 17 R HA 0.685 5.025 4.340 -0.000 0.000 0.267 17 R C -1.227 175.007 176.300 -0.110 0.000 1.051 17 R CA -0.837 55.230 56.100 -0.055 0.000 0.927 17 R CB 1.859 32.128 30.300 -0.051 0.000 1.292 17 R HN 0.538 nan 8.270 nan 0.000 0.445 18 R N 0.303 120.750 120.500 -0.088 0.000 2.728 18 R HA 0.308 4.648 4.340 -0.000 0.000 0.274 18 R C -2.000 174.290 176.300 -0.016 0.000 1.032 18 R CA -0.530 55.509 56.100 -0.102 0.000 0.866 18 R CB 1.359 31.484 30.300 -0.291 0.000 1.263 18 R HN 0.692 nan 8.270 nan 0.000 0.475 19 E N 1.871 122.119 120.200 0.079 0.000 2.417 19 E HA 0.524 4.874 4.350 -0.000 0.000 0.280 19 E C -1.752 174.969 176.600 0.200 0.000 1.112 19 E CA -0.715 55.766 56.400 0.135 0.000 0.863 19 E CB 1.296 31.041 29.700 0.075 0.000 1.346 19 E HN 0.342 nan 8.360 nan 0.000 0.443 20 L N -0.583 120.743 121.223 0.172 0.000 3.064 20 L HA 0.755 5.095 4.340 -0.000 0.000 0.282 20 L C -0.282 176.642 176.870 0.089 0.000 1.045 20 L CA 0.132 55.050 54.840 0.130 0.000 0.986 20 L CB 1.222 43.367 42.059 0.144 0.000 1.571 20 L HN 0.930 nan 8.230 nan 0.000 0.377 21 A N 0.414 123.265 122.820 0.052 0.000 2.550 21 A HA 0.427 4.747 4.320 -0.000 0.000 0.238 21 A C 1.361 178.977 177.584 0.054 0.000 1.783 21 A CA 0.866 52.927 52.037 0.040 0.000 0.940 21 A CB -1.292 17.717 19.000 0.015 0.000 1.597 21 A HN 1.408 nan 8.150 nan 0.000 0.713 22 A N 0.008 122.854 122.820 0.042 0.000 2.330 22 A HA -0.071 4.249 4.320 -0.000 0.000 0.207 22 A C 0.878 178.509 177.584 0.077 0.000 1.261 22 A CA 1.443 53.512 52.037 0.053 0.000 0.753 22 A CB -1.105 17.919 19.000 0.040 0.000 0.754 22 A HN 0.644 nan 8.150 nan 0.000 0.512 23 D N -1.257 119.201 120.400 0.096 0.000 2.328 23 D HA 0.148 4.788 4.640 -0.000 0.000 0.221 23 D C 0.539 176.939 176.300 0.166 0.000 1.072 23 D CA -0.115 53.978 54.000 0.156 0.000 0.850 23 D CB 0.327 41.233 40.800 0.176 0.000 0.922 23 D HN 0.274 nan 8.370 nan 0.000 0.516 24 L N -0.080 121.215 121.223 0.121 0.000 2.606 24 L HA 0.324 4.664 4.340 -0.000 0.000 0.255 24 L C -2.032 174.888 176.870 0.084 0.000 1.501 24 L CA -2.033 52.870 54.840 0.106 0.000 1.593 24 L CB 0.585 42.700 42.059 0.093 0.000 2.049 24 L HN -0.369 nan 8.230 nan 0.000 0.576 25 P HA 0.044 nan 4.420 nan 0.000 0.290 25 P C 0.430 177.763 177.300 0.054 0.000 1.584 25 P CA 0.284 63.419 63.100 0.058 0.000 0.813 25 P CB -0.099 31.630 31.700 0.048 0.000 1.775 26 A N 1.139 123.995 122.820 0.060 0.000 1.908 26 A HA -0.182 4.138 4.320 -0.000 0.000 0.211 26 A C 1.119 178.732 177.584 0.048 0.000 1.225 26 A CA 1.494 53.562 52.037 0.052 0.000 0.689 26 A CB -0.453 18.581 19.000 0.057 0.000 0.843 26 A HN 0.277 nan 8.150 nan 0.000 0.472 27 E N -0.843 119.389 120.200 0.053 0.000 4.032 27 E HA 0.190 4.540 4.350 -0.000 0.000 0.202 27 E C -1.227 175.408 176.600 0.060 0.000 1.093 27 E CA -0.333 56.098 56.400 0.051 0.000 1.472 27 E CB 0.066 29.793 29.700 0.044 0.000 1.197 27 E HN 0.568 nan 8.360 nan 0.000 0.396 28 I N 0.051 120.661 120.570 0.066 0.000 3.352 28 I HA -0.170 4.000 4.170 -0.000 0.000 0.344 28 I C 0.280 176.445 176.117 0.080 0.000 1.229 28 I CA 0.507 61.852 61.300 0.075 0.000 1.458 28 I CB -0.179 37.866 38.000 0.075 0.000 1.321 28 I HN 0.091 nan 8.210 nan 0.000 0.494 29 N N 8.268 127.022 118.700 0.091 0.000 2.589 29 N HA 0.306 5.046 4.740 -0.000 0.000 0.232 29 N C -1.779 173.813 175.510 0.136 0.000 1.015 29 N CA -2.123 50.993 53.050 0.110 0.000 0.931 29 N CB 1.231 39.788 38.487 0.116 0.000 1.150 29 N HN 0.308 nan 8.380 nan 0.000 0.512 30 P HA -0.198 nan 4.420 nan 0.000 0.217 30 P C 1.062 178.486 177.300 0.208 0.000 1.162 30 P CA 1.459 64.648 63.100 0.150 0.000 0.901 30 P CB 0.081 31.852 31.700 0.118 0.000 0.793 31 H N -0.721 118.429 119.070 0.133 0.000 2.357 31 H HA -0.163 4.393 4.556 -0.000 0.000 0.296 31 H C 1.886 177.384 175.328 0.283 0.000 1.108 31 H CA 1.672 57.836 56.048 0.193 0.000 1.273 31 H CB -1.029 28.805 29.762 0.119 0.000 1.367 31 H HN -0.013 nan 8.280 nan 0.000 0.498 32 L N -0.725 120.585 121.223 0.145 0.000 1.994 32 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 32 L C 1.996 178.909 176.870 0.071 0.000 1.071 32 L CA 1.117 56.001 54.840 0.073 0.000 0.745 32 L CB -0.410 41.709 42.059 0.100 0.000 0.892 32 L HN 0.279 nan 8.230 nan 0.000 0.431 33 L N -0.696 120.600 121.223 0.122 0.000 1.978 33 L HA -0.309 4.031 4.340 -0.000 0.000 0.218 33 L C 2.386 179.345 176.870 0.149 0.000 1.075 33 L CA 2.480 57.400 54.840 0.134 0.000 0.767 33 L CB -1.908 40.243 42.059 0.153 0.000 0.890 33 L HN 0.642 nan 8.230 nan 0.000 0.434 34 W N 1.473 122.775 121.300 0.004 0.000 2.290 34 W HA -0.276 4.384 4.660 -0.000 0.000 0.323 34 W C 2.605 179.124 176.519 -0.001 0.000 1.260 34 W CA 2.337 59.683 57.345 0.002 0.000 1.266 34 W CB -0.397 29.041 29.460 -0.037 0.000 1.149 34 W HN 0.275 nan 8.180 nan 0.000 0.482 35 E N -0.480 119.617 120.200 -0.171 0.000 2.130 35 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 35 E C 2.057 178.557 176.600 -0.168 0.000 0.998 35 E CA 2.011 58.199 56.400 -0.353 0.000 0.806 35 E CB -0.608 28.994 29.700 -0.163 0.000 0.738 35 E HN 0.300 nan 8.360 nan 0.000 0.459 36 V N 0.880 120.771 119.914 -0.038 0.000 2.283 36 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 36 V C 2.431 178.621 176.094 0.159 0.000 1.039 36 V CA 1.234 63.607 62.300 0.122 0.000 1.016 36 V CB -0.405 31.494 31.823 0.126 0.000 0.650 36 V HN 0.092 nan 8.190 nan 0.000 0.449 37 V N 0.371 120.299 119.914 0.023 0.000 2.261 37 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 37 V C 2.655 178.635 176.094 -0.191 0.000 1.047 37 V CA 2.314 64.591 62.300 -0.038 0.000 1.015 37 V CB -0.913 30.939 31.823 0.048 0.000 0.642 37 V HN 0.484 nan 8.190 nan 0.000 0.446 38 R N -0.956 119.333 120.500 -0.353 0.000 2.119 38 R HA -0.284 4.056 4.340 -0.000 0.000 0.246 38 R C 2.178 178.384 176.300 -0.156 0.000 1.146 38 R CA 2.725 58.593 56.100 -0.386 0.000 0.962 38 R CB -0.654 29.134 30.300 -0.853 0.000 0.863 38 R HN 0.694 nan 8.270 nan 0.000 0.442 39 W N 1.718 122.868 121.300 -0.251 0.000 2.379 39 W HA -0.154 4.506 4.660 0.000 0.000 0.307 39 W C 2.149 178.451 176.519 -0.362 0.000 1.200 39 W CA 1.651 58.793 57.345 -0.337 0.000 1.297 39 W CB -0.375 28.938 29.460 -0.245 0.000 1.140 39 W HN 0.177 nan 8.180 nan 0.000 0.507 40 Q N 0.160 119.654 119.800 -0.509 0.000 2.020 40 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 40 Q C 2.299 177.927 176.000 -0.621 0.000 0.982 40 Q CA 2.268 57.629 55.803 -0.736 0.000 0.838 40 Q CB -0.745 27.755 28.738 -0.396 0.000 0.899 40 Q HN 0.372 nan 8.270 nan 0.000 0.423 41 L N -0.051 120.870 121.223 -0.503 0.000 2.275 41 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 41 L C 2.303 178.980 176.870 -0.322 0.000 1.119 41 L CA 0.577 55.157 54.840 -0.433 0.000 0.790 41 L CB -0.545 41.285 42.059 -0.381 0.000 0.919 41 L HN 0.198 nan 8.230 nan 0.000 0.443 42 A N 1.686 124.310 122.820 -0.327 0.000 1.843 42 A HA -0.156 4.164 4.320 -0.000 0.000 0.213 42 A C 2.359 179.781 177.584 -0.270 0.000 1.202 42 A CA 1.343 53.257 52.037 -0.205 0.000 0.607 42 A CB -0.298 18.634 19.000 -0.114 0.000 0.847 42 A HN 0.441 nan 8.150 nan 0.000 0.445 43 K N 0.581 120.672 120.400 -0.515 0.000 2.103 43 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 43 K C 1.733 178.138 176.600 -0.325 0.000 1.048 43 K CA 1.584 57.602 56.287 -0.448 0.000 0.930 43 K CB -0.456 31.626 32.500 -0.697 0.000 0.716 43 K HN 0.516 nan 8.250 nan 0.000 0.444 44 R N 1.543 121.822 120.500 -0.368 0.000 2.366 44 R HA 0.040 4.380 4.340 -0.000 0.000 0.201 44 R C 0.406 176.575 176.300 -0.218 0.000 1.057 44 R CA -0.045 55.889 56.100 -0.277 0.000 1.086 44 R CB -0.165 29.959 30.300 -0.294 0.000 0.914 44 R HN 0.098 nan 8.270 nan 0.000 0.476 45 R N 0.309 120.683 120.500 -0.210 0.000 2.459 45 R HA 0.142 4.482 4.340 -0.000 0.000 0.281 45 R C 0.580 176.770 176.300 -0.184 0.000 1.050 45 R CA -0.564 55.402 56.100 -0.222 0.000 1.055 45 R CB 0.972 31.090 30.300 -0.304 0.000 1.045 45 R HN 0.052 nan 8.270 nan 0.000 0.495 46 R N 1.841 122.223 120.500 -0.197 0.000 2.100 46 R HA 0.137 4.477 4.340 -0.000 0.000 0.220 46 R C 0.143 176.371 176.300 -0.120 0.000 1.091 46 R CA 1.206 57.224 56.100 -0.137 0.000 0.986 46 R CB -0.229 29.999 30.300 -0.119 0.000 0.888 46 R HN 0.964 nan 8.270 nan 0.000 0.444 47 G N 0.795 109.471 108.800 -0.206 0.000 2.325 47 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.274 47 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.274 47 G C 0.073 174.964 174.900 -0.016 0.000 0.921 47 G CA 0.861 45.900 45.100 -0.101 0.000 1.340 47 G HN 0.478 nan 8.290 nan 0.000 0.447 48 T N -2.808 111.725 114.554 -0.035 0.000 3.571 48 T HA 0.667 5.017 4.350 -0.000 0.000 0.292 48 T C 0.440 175.138 174.700 -0.002 0.000 0.994 48 T CA 0.613 62.706 62.100 -0.012 0.000 0.996 48 T CB 0.987 69.840 68.868 -0.025 0.000 1.185 48 T HN 1.691 nan 8.240 nan 0.000 0.482 49 A N 1.400 124.228 122.820 0.013 0.000 2.280 49 A HA 0.756 5.076 4.320 -0.000 0.000 0.320 49 A C 0.351 177.958 177.584 0.038 0.000 1.366 49 A CA -0.612 51.438 52.037 0.022 0.000 0.938 49 A CB 0.542 19.558 19.000 0.027 0.000 1.157 49 A HN 0.527 nan 8.150 nan 0.000 0.536 50 S N 2.240 117.958 115.700 0.031 0.000 2.578 50 S HA 0.867 5.337 4.470 -0.000 0.000 0.301 50 S C -0.033 174.591 174.600 0.039 0.000 1.091 50 S CA 0.216 58.438 58.200 0.037 0.000 1.032 50 S CB 1.264 64.481 63.200 0.029 0.000 1.064 50 S HN 1.295 nan 8.310 nan 0.000 0.508 51 T N 0.812 115.395 114.554 0.048 0.000 2.900 51 T HA 0.542 4.892 4.350 -0.000 0.000 0.303 51 T C -1.323 173.409 174.700 0.053 0.000 1.142 51 T CA -1.054 61.077 62.100 0.050 0.000 1.007 51 T CB 1.188 70.093 68.868 0.061 0.000 1.156 51 T HN 0.605 nan 8.240 nan 0.000 0.490 52 K N 1.521 121.952 120.400 0.051 0.000 2.227 52 K HA 0.462 4.782 4.320 -0.000 0.000 0.280 52 K C 0.471 177.110 176.600 0.065 0.000 1.041 52 K CA -0.574 55.745 56.287 0.053 0.000 0.905 52 K CB 1.482 34.010 32.500 0.047 0.000 1.068 52 K HN 0.730 nan 8.250 nan 0.000 0.470 53 T N 0.870 115.464 114.554 0.067 0.000 2.813 53 T HA 0.005 4.355 4.350 -0.000 0.000 0.297 53 T C 1.472 176.216 174.700 0.073 0.000 1.036 53 T CA -0.142 62.003 62.100 0.074 0.000 1.044 53 T CB 0.707 69.621 68.868 0.078 0.000 0.993 53 T HN 0.734 nan 8.240 nan 0.000 0.535 54 R N 1.371 121.914 120.500 0.070 0.000 2.226 54 R HA -0.102 4.238 4.340 -0.000 0.000 0.246 54 R C 1.961 178.308 176.300 0.080 0.000 1.161 54 R CA 2.097 58.243 56.100 0.076 0.000 0.997 54 R CB -0.881 29.458 30.300 0.064 0.000 0.870 54 R HN 0.766 nan 8.270 nan 0.000 0.465 55 G N 0.360 109.201 108.800 0.068 0.000 2.417 55 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.212 55 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.212 55 G C 0.791 175.723 174.900 0.054 0.000 1.187 55 G CA 0.228 45.364 45.100 0.060 0.000 0.804 55 G HN 0.426 nan 8.290 nan 0.000 0.534 56 E N 0.207 120.437 120.200 0.050 0.000 2.533 56 E HA 0.089 4.439 4.350 -0.000 0.000 0.203 56 E C 0.113 176.732 176.600 0.032 0.000 1.101 56 E CA -0.398 56.024 56.400 0.036 0.000 0.894 56 E CB 0.147 29.868 29.700 0.035 0.000 0.843 56 E HN 0.199 nan 8.360 nan 0.000 0.552 57 V N 0.785 120.733 119.914 0.057 0.000 2.644 57 V HA 0.173 4.293 4.120 -0.000 0.000 0.295 57 V C 1.212 177.294 176.094 -0.020 0.000 1.053 57 V CA 0.043 62.379 62.300 0.060 0.000 0.987 57 V CB 1.558 33.502 31.823 0.202 0.000 1.006 57 V HN 0.159 nan 8.190 nan 0.000 0.472 58 A N 2.692 125.395 122.820 -0.194 0.000 2.248 58 A HA 0.035 4.355 4.320 -0.000 0.000 0.210 58 A C 0.546 177.898 177.584 -0.387 0.000 1.174 58 A CA 0.683 52.538 52.037 -0.303 0.000 0.750 58 A CB -0.728 18.058 19.000 -0.357 0.000 0.780 58 A HN 0.736 nan 8.150 nan 0.000 0.478 59 Y N -0.630 119.646 120.300 -0.040 0.000 2.334 59 Y HA 0.404 4.954 4.550 -0.000 0.000 0.325 59 Y C 1.208 177.080 175.900 -0.045 0.000 1.308 59 Y CA -0.140 57.926 58.100 -0.056 0.000 1.389 59 Y CB 0.485 38.894 38.460 -0.085 0.000 1.328 59 Y HN 0.055 nan 8.280 nan 0.000 0.532 60 S N -0.164 115.610 115.700 0.123 0.000 2.562 60 S HA 0.357 4.827 4.470 -0.000 0.000 0.275 60 S C 0.743 175.372 174.600 0.049 0.000 1.281 60 S CA -0.441 57.790 58.200 0.052 0.000 1.045 60 S CB 0.376 63.589 63.200 0.021 0.000 0.962 60 S HN 0.903 nan 8.310 nan 0.000 0.503 61 G N 3.841 112.663 108.800 0.035 0.000 3.452 61 G HA2 0.166 4.126 3.960 -0.000 0.000 0.258 61 G HA3 0.166 4.126 3.960 -0.000 0.000 0.258 61 G C 0.284 175.197 174.900 0.022 0.000 1.305 61 G CA -0.374 44.746 45.100 0.034 0.000 1.514 61 G HN 0.712 nan 8.290 nan 0.000 0.593 62 R N 0.291 120.795 120.500 0.008 0.000 2.536 62 R HA 0.425 4.765 4.340 -0.000 0.000 0.279 62 R C 0.006 176.307 176.300 0.003 0.000 1.001 62 R CA -0.739 55.361 56.100 -0.001 0.000 1.027 62 R CB 0.901 31.189 30.300 -0.020 0.000 1.096 62 R HN 0.119 nan 8.270 nan 0.000 0.502 63 K N 2.914 123.324 120.400 0.016 0.000 2.185 63 K HA 0.150 4.470 4.320 -0.000 0.000 0.271 63 K C 0.766 177.366 176.600 -0.000 0.000 1.013 63 K CA -0.192 56.125 56.287 0.050 0.000 0.943 63 K CB 0.700 33.238 32.500 0.063 0.000 0.998 63 K HN 0.633 nan 8.250 nan 0.000 0.468 64 I N 0.024 120.600 120.570 0.011 0.000 3.939 64 I HA 0.226 4.396 4.170 -0.000 0.000 0.313 64 I C 0.114 176.033 176.117 -0.329 0.000 1.274 64 I CA -0.658 60.511 61.300 -0.219 0.000 1.301 64 I CB 0.259 38.006 38.000 -0.421 0.000 1.105 64 I HN 0.311 nan 8.210 nan 0.000 0.427 65 W N 2.642 123.989 121.300 0.078 0.000 2.600 65 W HA 0.356 5.016 4.660 0.000 0.000 0.325 65 W C -2.182 174.356 176.519 0.032 0.000 1.034 65 W CA -1.841 55.541 57.345 0.063 0.000 1.226 65 W CB 1.256 30.772 29.460 0.092 0.000 1.379 65 W HN -0.254 nan 8.180 nan 0.000 0.466 66 P HA -0.300 nan 4.420 nan 0.000 0.222 66 P C 0.978 178.320 177.300 0.071 0.000 1.139 66 P CA 2.239 65.400 63.100 0.100 0.000 0.790 66 P CB 0.337 32.081 31.700 0.074 0.000 0.757 67 Q N -4.360 115.508 119.800 0.114 0.000 5.138 67 Q HA -0.268 4.072 4.340 -0.000 0.000 0.254 67 Q C 0.722 176.698 176.000 -0.041 0.000 1.380 67 Q CA 1.991 57.816 55.803 0.036 0.000 0.811 67 Q CB -1.614 27.130 28.738 0.009 0.000 0.637 67 Q HN 0.134 nan 8.270 nan 0.000 0.991 68 K N -0.554 119.789 120.400 -0.095 0.000 4.493 68 K HA 0.398 4.718 4.320 -0.000 0.000 0.206 68 K C -0.573 175.935 176.600 -0.154 0.000 1.105 68 K CA 0.415 56.559 56.287 -0.239 0.000 1.928 68 K CB 0.010 32.173 32.500 -0.561 0.000 2.779 68 K HN 0.402 nan 8.250 nan 0.000 0.614 69 H N 0.541 119.630 119.070 0.032 0.000 4.181 69 H HA 0.023 4.579 4.556 -0.000 0.000 0.216 69 H C -0.381 174.977 175.328 0.050 0.000 1.325 69 H CA 0.553 56.619 56.048 0.030 0.000 1.529 69 H CB -0.665 29.113 29.762 0.026 0.000 1.761 69 H HN 0.406 nan 8.280 nan 0.000 0.727 70 T N -2.453 112.178 114.554 0.127 0.000 3.328 70 T HA 0.238 4.588 4.350 -0.000 0.000 0.305 70 T C 1.775 176.507 174.700 0.052 0.000 0.939 70 T CA -0.098 62.077 62.100 0.124 0.000 0.950 70 T CB 0.405 69.402 68.868 0.214 0.000 1.182 70 T HN 0.613 nan 8.240 nan 0.000 0.545 71 G N 2.323 111.137 108.800 0.023 0.000 2.249 71 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.269 71 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.269 71 G C 0.362 175.207 174.900 -0.090 0.000 0.979 71 G CA 0.464 45.553 45.100 -0.019 0.000 0.644 71 G HN 0.626 nan 8.290 nan 0.000 0.546 72 R N 0.502 120.905 120.500 -0.163 0.000 2.573 72 R HA 0.728 5.068 4.340 -0.000 0.000 0.272 72 R C 0.736 176.778 176.300 -0.430 0.000 1.009 72 R CA 0.086 55.960 56.100 -0.377 0.000 1.059 72 R CB 0.872 30.749 30.300 -0.704 0.000 1.112 72 R HN 0.494 nan 8.270 nan 0.000 0.517 73 A N 2.204 124.725 122.820 -0.498 0.000 2.366 73 A HA 0.215 4.535 4.320 -0.000 0.000 0.249 73 A C 0.192 177.434 177.584 -0.569 0.000 1.084 73 A CA -0.369 51.383 52.037 -0.475 0.000 0.794 73 A CB 0.209 18.919 19.000 -0.483 0.000 1.034 73 A HN 0.717 nan 8.150 nan 0.000 0.491 74 R N 1.425 121.658 120.500 -0.444 0.000 2.623 74 R HA 0.385 4.725 4.340 -0.000 0.000 0.271 74 R C -0.852 175.179 176.300 -0.449 0.000 1.043 74 R CA 0.238 56.161 56.100 -0.294 0.000 1.083 74 R CB 0.211 30.397 30.300 -0.191 0.000 0.974 74 R HN 0.751 nan 8.270 nan 0.000 0.436 75 H N 0.035 119.183 119.070 0.131 0.000 3.042 75 H HA 0.316 4.872 4.556 -0.000 0.000 0.346 75 H C -0.068 175.407 175.328 0.244 0.000 1.294 75 H CA -0.195 55.989 56.048 0.225 0.000 1.141 75 H CB 2.064 32.100 29.762 0.455 0.000 1.872 75 H HN 0.772 nan 8.280 nan 0.000 0.541 76 G N 0.126 109.177 108.800 0.418 0.000 2.754 76 G HA2 0.125 4.085 3.960 -0.000 0.000 0.210 76 G HA3 0.125 4.085 3.960 -0.000 0.000 0.210 76 G C -0.325 174.691 174.900 0.194 0.000 2.092 76 G CA -0.162 45.087 45.100 0.249 0.000 0.766 76 G HN 0.645 nan 8.290 nan 0.000 0.745 77 D N 0.622 121.104 120.400 0.136 0.000 2.228 77 D HA 0.201 4.841 4.640 -0.000 0.000 0.247 77 D C 0.986 177.219 176.300 -0.112 0.000 0.995 77 D CA -0.728 53.274 54.000 0.003 0.000 0.903 77 D CB 2.159 42.968 40.800 0.015 0.000 1.205 77 D HN 0.341 nan 8.370 nan 0.000 0.459 78 I N -1.561 118.722 120.570 -0.478 0.000 3.609 78 I HA 0.193 4.363 4.170 -0.000 0.000 0.305 78 I C 0.917 176.568 176.117 -0.776 0.000 1.239 78 I CA 0.015 60.641 61.300 -1.124 0.000 1.191 78 I CB -1.240 35.975 38.000 -1.309 0.000 1.020 78 I HN 0.510 nan 8.210 nan 0.000 0.471 79 G N 0.710 109.347 108.800 -0.271 0.000 2.921 79 G HA2 0.378 4.338 3.960 -0.000 0.000 0.213 79 G HA3 0.378 4.338 3.960 -0.000 0.000 0.213 79 G C 0.796 175.738 174.900 0.069 0.000 1.143 79 G CA 0.353 45.413 45.100 -0.065 0.000 0.764 79 G HN 0.613 nan 8.290 nan 0.000 0.542 80 A N 2.003 124.925 122.820 0.170 0.000 2.548 80 A HA 0.413 4.733 4.320 -0.000 0.000 0.247 80 A C -0.282 177.396 177.584 0.156 0.000 1.067 80 A CA -0.607 51.540 52.037 0.184 0.000 0.757 80 A CB 0.482 19.627 19.000 0.242 0.000 0.996 80 A HN 0.162 nan 8.150 nan 0.000 0.504 81 P HA -0.179 nan 4.420 nan 0.000 0.227 81 P C 0.722 178.029 177.300 0.011 0.000 1.145 81 P CA 1.196 64.314 63.100 0.030 0.000 0.769 81 P CB -0.337 31.347 31.700 -0.026 0.000 0.769 82 I N -6.362 114.198 120.570 -0.017 0.000 3.862 82 I HA 0.305 4.475 4.170 -0.000 0.000 0.328 82 I C 0.235 176.235 176.117 -0.196 0.000 1.474 82 I CA -0.171 61.060 61.300 -0.116 0.000 1.215 82 I CB -1.017 36.878 38.000 -0.174 0.000 1.183 82 I HN -0.293 nan 8.210 nan 0.000 0.413 83 F N 0.449 120.360 119.950 -0.064 0.000 2.815 83 F HA 0.312 4.839 4.527 0.000 0.000 0.335 83 F C 1.129 176.881 175.800 -0.080 0.000 1.179 83 F CA -0.497 57.444 58.000 -0.098 0.000 1.204 83 F CB 0.691 39.595 39.000 -0.160 0.000 1.050 83 F HN 0.032 nan 8.300 nan 0.000 0.510 84 V N 0.157 120.149 119.914 0.130 0.000 0.680 84 V HA -0.465 3.655 4.120 -0.000 0.000 0.092 84 V C 2.186 178.326 176.094 0.077 0.000 0.951 84 V CA 1.835 64.187 62.300 0.087 0.000 3.133 84 V CB -1.822 30.054 31.823 0.087 0.000 0.288 84 V HN 0.440 nan 8.190 nan 0.000 0.247 85 G N 1.912 110.745 108.800 0.055 0.000 2.564 85 G HA2 0.231 4.191 3.960 -0.000 0.000 0.216 85 G HA3 0.231 4.191 3.960 -0.000 0.000 0.216 85 G C 0.688 175.618 174.900 0.050 0.000 1.124 85 G CA 1.232 46.365 45.100 0.055 0.000 0.764 85 G HN 1.371 nan 8.290 nan 0.000 0.550 86 G N -0.513 108.297 108.800 0.017 0.000 2.570 86 G HA2 0.468 4.428 3.960 -0.000 0.000 0.276 86 G HA3 0.468 4.428 3.960 -0.000 0.000 0.276 86 G C 0.596 175.557 174.900 0.101 0.000 1.346 86 G CA -0.049 45.068 45.100 0.029 0.000 1.034 86 G HN 0.425 nan 8.290 nan 0.000 0.512 87 G N -1.951 106.908 108.800 0.098 0.000 2.503 87 G HA2 0.424 4.384 3.960 -0.000 0.000 0.257 87 G HA3 0.424 4.384 3.960 -0.000 0.000 0.257 87 G C -0.136 174.799 174.900 0.060 0.000 1.214 87 G CA -0.319 44.835 45.100 0.090 0.000 0.839 87 G HN 0.574 nan 8.290 nan 0.000 0.559 88 V N 0.999 120.946 119.914 0.055 0.000 3.003 88 V HA 0.200 4.320 4.120 -0.000 0.000 0.305 88 V C 1.095 177.197 176.094 0.012 0.000 1.078 88 V CA -0.233 62.089 62.300 0.037 0.000 1.083 88 V CB 1.551 33.406 31.823 0.053 0.000 1.039 88 V HN 0.531 nan 8.190 nan 0.000 0.481 89 V N 3.697 123.590 119.914 -0.036 0.000 4.522 89 V HA 0.157 4.277 4.120 -0.000 0.000 0.153 89 V C 0.810 176.902 176.094 -0.003 0.000 1.321 89 V CA 0.001 62.207 62.300 -0.157 0.000 1.373 89 V CB -0.359 31.251 31.823 -0.355 0.000 1.448 89 V HN 0.704 nan 8.190 nan 0.000 0.403 90 F N 2.373 122.341 119.950 0.029 0.000 2.763 90 F HA 0.338 4.865 4.527 0.000 0.000 0.309 90 F C 1.344 177.163 175.800 0.031 0.000 1.267 90 F CA -0.670 57.346 58.000 0.028 0.000 1.417 90 F CB -1.794 37.220 39.000 0.024 0.000 1.223 90 F HN 0.311 nan 8.300 nan 0.000 0.539 91 G N 1.942 110.860 108.800 0.197 0.000 2.554 91 G HA2 0.212 4.172 3.960 -0.000 0.000 0.238 91 G HA3 0.212 4.172 3.960 -0.000 0.000 0.238 91 G C -2.087 172.887 174.900 0.123 0.000 1.259 91 G CA -0.873 44.305 45.100 0.131 0.000 0.843 91 G HN 0.083 nan 8.290 nan 0.000 0.582 92 P HA 0.151 nan 4.420 nan 0.000 0.267 92 P C -0.784 176.563 177.300 0.078 0.000 1.201 92 P CA 0.156 63.309 63.100 0.089 0.000 0.775 92 P CB 0.822 32.572 31.700 0.084 0.000 0.854 93 K N 1.743 122.188 120.400 0.075 0.000 2.468 93 K HA 0.359 4.679 4.320 -0.000 0.000 0.252 93 K C -2.541 174.102 176.600 0.070 0.000 0.932 93 K CA -2.323 54.001 56.287 0.063 0.000 0.794 93 K CB 1.694 34.225 32.500 0.051 0.000 1.241 93 K HN 0.348 nan 8.250 nan 0.000 0.428 94 P HA -0.060 nan 4.420 nan 0.000 0.255 94 P C -0.485 176.862 177.300 0.078 0.000 1.173 94 P CA 0.465 63.604 63.100 0.064 0.000 0.780 94 P CB 0.161 31.885 31.700 0.040 0.000 0.758 95 R N 1.422 122.002 120.500 0.133 0.000 2.867 95 R HA 0.560 4.900 4.340 -0.000 0.000 0.268 95 R C -1.027 175.394 176.300 0.202 0.000 1.014 95 R CA -1.033 55.142 56.100 0.125 0.000 0.946 95 R CB 1.124 31.467 30.300 0.070 0.000 1.208 95 R HN 0.113 nan 8.270 nan 0.000 0.477 96 D N 1.144 121.619 120.400 0.125 0.000 2.347 96 D HA 0.128 4.768 4.640 -0.000 0.000 0.235 96 D C -0.396 175.994 176.300 0.150 0.000 1.149 96 D CA -0.300 53.786 54.000 0.143 0.000 0.850 96 D CB 0.564 41.406 40.800 0.069 0.000 1.061 96 D HN 0.609 nan 8.370 nan 0.000 0.487 97 Y N 1.606 121.905 120.300 -0.002 0.000 2.490 97 Y HA -0.016 4.534 4.550 -0.000 0.000 0.281 97 Y C 1.646 177.557 175.900 0.019 0.000 1.174 97 Y CA -0.384 57.727 58.100 0.019 0.000 1.295 97 Y CB 0.374 38.825 38.460 -0.014 0.000 1.062 97 Y HN 0.296 nan 8.280 nan 0.000 0.522 98 S N 0.528 116.289 115.700 0.101 0.000 2.624 98 S HA 0.394 4.864 4.470 -0.000 0.000 0.263 98 S C -0.853 173.830 174.600 0.139 0.000 1.287 98 S CA -0.380 57.808 58.200 -0.020 0.000 0.990 98 S CB 0.614 63.789 63.200 -0.041 0.000 0.950 98 S HN 0.328 nan 8.310 nan 0.000 0.561 99 Y N -2.192 118.197 120.300 0.149 0.000 2.314 99 Y HA 0.432 4.982 4.550 -0.000 0.000 0.317 99 Y C -0.387 175.661 175.900 0.248 0.000 1.234 99 Y CA -0.834 57.359 58.100 0.155 0.000 1.111 99 Y CB 0.108 38.635 38.460 0.111 0.000 1.283 99 Y HN 0.843 nan 8.280 nan 0.000 0.418 100 T N 3.057 117.794 114.554 0.304 0.000 2.759 100 T HA 0.252 4.602 4.350 -0.000 0.000 0.273 100 T C -0.398 174.347 174.700 0.076 0.000 0.938 100 T CA -0.231 61.979 62.100 0.183 0.000 1.197 100 T CB 0.019 68.946 68.868 0.099 0.000 0.887 100 T HN 0.737 nan 8.240 nan 0.000 0.540 101 L N 6.391 127.495 121.223 -0.198 0.000 2.305 101 L HA 0.469 4.809 4.340 -0.000 0.000 0.281 101 L C -2.246 174.393 176.870 -0.385 0.000 1.085 101 L CA -2.089 52.501 54.840 -0.416 0.000 0.813 101 L CB 0.495 41.882 42.059 -1.120 0.000 1.157 101 L HN 0.421 nan 8.230 nan 0.000 0.436 102 P HA -0.091 nan 4.420 nan 0.000 0.249 102 P C 0.065 177.245 177.300 -0.200 0.000 1.140 102 P CA 0.577 63.580 63.100 -0.161 0.000 0.803 102 P CB 0.193 31.829 31.700 -0.107 0.000 0.745 103 K N 3.171 123.470 120.400 -0.168 0.000 2.107 103 K HA -0.258 4.062 4.320 -0.000 0.000 0.211 103 K C 1.642 178.174 176.600 -0.113 0.000 1.049 103 K CA 1.770 57.968 56.287 -0.148 0.000 0.927 103 K CB -0.113 32.335 32.500 -0.088 0.000 0.714 103 K HN 0.435 nan 8.250 nan 0.000 0.452 104 K N 0.344 120.694 120.400 -0.083 0.000 2.152 104 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 104 K C 1.979 178.545 176.600 -0.056 0.000 1.048 104 K CA 1.353 57.606 56.287 -0.056 0.000 0.933 104 K CB -0.084 32.392 32.500 -0.041 0.000 0.721 104 K HN 0.009 nan 8.250 nan 0.000 0.447 105 V N 1.555 121.418 119.914 -0.084 0.000 2.548 105 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 105 V C 2.172 178.212 176.094 -0.091 0.000 1.055 105 V CA 1.348 63.602 62.300 -0.077 0.000 1.065 105 V CB -0.464 31.298 31.823 -0.101 0.000 0.681 105 V HN 0.283 nan 8.190 nan 0.000 0.462 106 R N 0.338 120.747 120.500 -0.152 0.000 2.073 106 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 106 R C 2.337 178.623 176.300 -0.023 0.000 1.120 106 R CA 1.053 57.072 56.100 -0.134 0.000 0.967 106 R CB -0.346 29.816 30.300 -0.230 0.000 0.862 106 R HN 0.456 nan 8.270 nan 0.000 0.436 107 K N 0.797 121.182 120.400 -0.024 0.000 2.001 107 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 107 K C 2.170 178.790 176.600 0.033 0.000 1.048 107 K CA 0.852 57.145 56.287 0.011 0.000 0.932 107 K CB -0.027 32.465 32.500 -0.014 0.000 0.715 107 K HN -0.083 nan 8.250 nan 0.000 0.437 108 K N 0.303 120.712 120.400 0.015 0.000 2.059 108 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 108 K C 2.140 178.776 176.600 0.061 0.000 1.050 108 K CA 1.838 58.145 56.287 0.033 0.000 0.927 108 K CB -0.841 31.672 32.500 0.022 0.000 0.714 108 K HN 0.355 nan 8.250 nan 0.000 0.447 109 G N 0.995 109.827 108.800 0.053 0.000 2.471 109 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 109 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 109 G C 1.611 176.573 174.900 0.103 0.000 1.125 109 G CA 0.266 45.411 45.100 0.075 0.000 0.775 109 G HN 0.227 nan 8.290 nan 0.000 0.548 110 L N 0.163 121.458 121.223 0.121 0.000 2.034 110 L HA 0.130 4.470 4.340 -0.000 0.000 0.203 110 L C 3.247 180.256 176.870 0.231 0.000 1.074 110 L CA 1.283 56.222 54.840 0.165 0.000 0.748 110 L CB -0.406 41.779 42.059 0.210 0.000 0.905 110 L HN 0.297 nan 8.230 nan 0.000 0.439 111 A N -0.263 122.724 122.820 0.278 0.000 1.883 111 A HA -0.329 3.991 4.320 -0.000 0.000 0.217 111 A C 2.184 179.899 177.584 0.218 0.000 1.186 111 A CA 2.226 54.459 52.037 0.326 0.000 0.624 111 A CB -0.652 18.443 19.000 0.159 0.000 0.822 111 A HN 0.503 nan 8.150 nan 0.000 0.444 112 M N 0.028 119.717 119.600 0.147 0.000 2.113 112 M HA -0.235 4.245 4.480 -0.000 0.000 0.255 112 M C 2.204 178.572 176.300 0.112 0.000 1.073 112 M CA 2.148 57.518 55.300 0.116 0.000 1.091 112 M CB -0.522 32.138 32.600 0.099 0.000 1.309 112 M HN 0.447 nan 8.290 nan 0.000 0.407 113 A N -1.202 121.680 122.820 0.103 0.000 1.845 113 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 113 A C 2.111 179.733 177.584 0.063 0.000 1.195 113 A CA 2.045 54.127 52.037 0.075 0.000 0.616 113 A CB -1.354 17.679 19.000 0.055 0.000 0.832 113 A HN 0.372 nan 8.150 nan 0.000 0.443 114 V N 0.276 120.216 119.914 0.044 0.000 2.370 114 V HA -0.336 3.784 4.120 -0.000 0.000 0.252 114 V C 2.983 179.149 176.094 0.119 0.000 1.068 114 V CA 2.112 64.430 62.300 0.031 0.000 1.061 114 V CB -1.534 30.263 31.823 -0.044 0.000 0.656 114 V HN 0.650 nan 8.190 nan 0.000 0.455 115 A N 0.332 123.241 122.820 0.149 0.000 1.851 115 A HA -0.328 3.992 4.320 -0.000 0.000 0.216 115 A C 2.091 179.735 177.584 0.101 0.000 1.195 115 A CA 2.304 54.423 52.037 0.138 0.000 0.622 115 A CB -0.886 18.191 19.000 0.128 0.000 0.831 115 A HN 0.580 nan 8.150 nan 0.000 0.444 116 D N -1.218 119.235 120.400 0.087 0.000 2.116 116 D HA -0.215 4.425 4.640 -0.000 0.000 0.193 116 D C 2.129 178.467 176.300 0.065 0.000 0.998 116 D CA 1.680 55.723 54.000 0.072 0.000 0.836 116 D CB -0.064 40.777 40.800 0.068 0.000 0.951 116 D HN 0.226 nan 8.370 nan 0.000 0.449 117 R N -0.030 120.507 120.500 0.062 0.000 2.120 117 R HA 0.089 4.429 4.340 -0.000 0.000 0.234 117 R C 1.979 178.317 176.300 0.063 0.000 1.123 117 R CA 1.431 57.563 56.100 0.055 0.000 0.975 117 R CB -0.819 29.506 30.300 0.042 0.000 0.866 117 R HN 0.255 nan 8.270 nan 0.000 0.446 118 A N 0.028 122.897 122.820 0.082 0.000 1.897 118 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 118 A C 2.170 179.795 177.584 0.068 0.000 1.181 118 A CA 1.404 53.493 52.037 0.087 0.000 0.620 118 A CB -0.501 18.574 19.000 0.125 0.000 0.821 118 A HN 0.341 nan 8.150 nan 0.000 0.443 119 R N 0.320 120.860 120.500 0.068 0.000 2.103 119 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 119 R C 1.962 178.288 176.300 0.044 0.000 1.132 119 R CA 2.132 58.265 56.100 0.055 0.000 0.925 119 R CB -0.487 29.847 30.300 0.056 0.000 0.842 119 R HN 0.648 nan 8.270 nan 0.000 0.430 120 E N -1.149 119.077 120.200 0.043 0.000 2.284 120 E HA -0.142 4.208 4.350 -0.000 0.000 0.200 120 E C 1.134 177.753 176.600 0.031 0.000 1.008 120 E CA 0.822 57.243 56.400 0.035 0.000 0.829 120 E CB -0.124 29.598 29.700 0.036 0.000 0.744 120 E HN 0.776 nan 8.360 nan 0.000 0.491 121 G N 0.888 109.708 108.800 0.034 0.000 2.175 121 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 121 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 121 G C 0.779 175.695 174.900 0.028 0.000 0.982 121 G CA 0.363 45.480 45.100 0.028 0.000 0.641 121 G HN 0.073 nan 8.290 nan 0.000 0.527 122 K N -0.375 120.046 120.400 0.034 0.000 2.522 122 K HA 0.332 4.652 4.320 -0.000 0.000 0.194 122 K C 0.910 177.538 176.600 0.046 0.000 1.026 122 K CA 0.006 56.316 56.287 0.038 0.000 1.119 122 K CB 0.135 32.659 32.500 0.040 0.000 0.856 122 K HN 0.544 nan 8.250 nan 0.000 0.513 123 L N 0.803 122.053 121.223 0.044 0.000 2.375 123 L HA 0.596 4.936 4.340 -0.000 0.000 0.268 123 L C -1.014 175.876 176.870 0.034 0.000 1.058 123 L CA -0.950 53.919 54.840 0.049 0.000 0.803 123 L CB 1.062 43.158 42.059 0.062 0.000 1.212 123 L HN 0.018 nan 8.230 nan 0.000 0.451 124 L N 3.952 125.194 121.223 0.032 0.000 2.787 124 L HA 0.371 4.711 4.340 -0.000 0.000 0.260 124 L C -2.185 174.682 176.870 -0.007 0.000 0.921 124 L CA -0.448 54.394 54.840 0.004 0.000 0.984 124 L CB 1.515 43.585 42.059 0.019 0.000 1.519 124 L HN 0.370 nan 8.230 nan 0.000 0.452 125 L N 6.449 127.620 121.223 -0.087 0.000 2.315 125 L HA 0.432 4.772 4.340 -0.000 0.000 0.278 125 L C 0.909 177.697 176.870 -0.137 0.000 1.088 125 L CA -0.367 54.399 54.840 -0.124 0.000 0.899 125 L CB 0.333 42.208 42.059 -0.308 0.000 1.277 125 L HN 0.603 nan 8.230 nan 0.000 0.431 126 V N 0.726 120.579 119.914 -0.102 0.000 3.893 126 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 126 V C 0.851 176.736 176.094 -0.350 0.000 1.040 126 V CA 0.189 62.366 62.300 -0.204 0.000 1.050 126 V CB 0.953 32.622 31.823 -0.257 0.000 1.209 126 V HN 0.760 nan 8.190 nan 0.000 0.457 127 E N -0.588 119.328 120.200 -0.472 0.000 2.763 127 E HA 0.259 4.609 4.350 -0.000 0.000 0.282 127 E C 1.095 177.483 176.600 -0.352 0.000 1.124 127 E CA 0.387 56.549 56.400 -0.397 0.000 2.045 127 E CB -0.702 28.805 29.700 -0.321 0.000 2.468 127 E HN 1.132 nan 8.360 nan 0.000 1.058 128 A N 1.841 124.565 122.820 -0.159 0.000 3.029 128 A HA 0.127 4.447 4.320 -0.000 0.000 0.256 128 A C -0.429 177.227 177.584 0.119 0.000 1.913 128 A CA -0.062 51.987 52.037 0.020 0.000 1.493 128 A CB -1.740 17.317 19.000 0.096 0.000 0.918 128 A HN 0.170 nan 8.150 nan 0.000 0.616 129 F N 0.923 120.805 119.950 -0.113 0.000 2.626 129 F HA 0.158 4.685 4.527 0.000 0.000 0.368 129 F C 1.702 177.328 175.800 -0.290 0.000 1.227 129 F CA -0.338 57.369 58.000 -0.487 0.000 1.302 129 F CB -1.006 37.747 39.000 -0.412 0.000 1.733 129 F HN 0.549 nan 8.300 nan 0.000 0.672 130 A N 1.656 124.504 122.820 0.047 0.000 1.978 130 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 130 A C 2.071 179.689 177.584 0.055 0.000 1.170 130 A CA 1.165 53.265 52.037 0.106 0.000 0.636 130 A CB -0.904 18.227 19.000 0.219 0.000 0.810 130 A HN 0.557 nan 8.150 nan 0.000 0.448 131 G N 0.189 108.990 108.800 0.002 0.000 2.778 131 G HA2 0.403 4.363 3.960 -0.000 0.000 0.287 131 G HA3 0.403 4.363 3.960 -0.000 0.000 0.287 131 G C 0.257 175.139 174.900 -0.030 0.000 0.747 131 G CA 0.354 45.463 45.100 0.015 0.000 1.961 131 G HN 0.337 nan 8.290 nan 0.000 0.539 132 V N 3.335 123.244 119.914 -0.008 0.000 4.089 132 V HA 0.233 4.353 4.120 -0.000 0.000 0.267 132 V C 1.509 177.590 176.094 -0.022 0.000 0.997 132 V CA -0.065 62.222 62.300 -0.022 0.000 0.788 132 V CB 0.288 32.109 31.823 -0.003 0.000 1.175 132 V HN 0.816 nan 8.190 nan 0.000 0.383 133 N N 0.287 118.975 118.700 -0.021 0.000 2.627 133 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 133 N C 0.753 176.244 175.510 -0.032 0.000 1.173 133 N CA 1.394 54.432 53.050 -0.020 0.000 0.741 133 N CB -1.660 36.823 38.487 -0.006 0.000 1.128 133 N HN 1.512 nan 8.380 nan 0.000 0.562 134 G N -0.461 108.307 108.800 -0.053 0.000 2.467 134 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.302 134 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.302 134 G C 0.095 174.963 174.900 -0.053 0.000 0.930 134 G CA 1.039 46.093 45.100 -0.077 0.000 1.008 134 G HN 0.516 nan 8.290 nan 0.000 0.512 135 K N -0.066 120.325 120.400 -0.016 0.000 2.234 135 K HA 0.528 4.848 4.320 -0.000 0.000 0.277 135 K C 1.561 178.184 176.600 0.037 0.000 1.038 135 K CA 0.252 56.542 56.287 0.004 0.000 0.888 135 K CB 0.814 33.326 32.500 0.019 0.000 1.091 135 K HN 0.025 nan 8.250 nan 0.000 0.467 136 T N 3.129 117.694 114.554 0.018 0.000 2.760 136 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 136 T C 1.085 175.864 174.700 0.133 0.000 1.047 136 T CA 1.894 64.025 62.100 0.051 0.000 1.139 136 T CB -0.024 68.847 68.868 0.004 0.000 0.855 136 T HN 0.630 nan 8.240 nan 0.000 0.471 137 K N 0.290 120.748 120.400 0.098 0.000 2.026 137 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 137 K C 2.386 179.066 176.600 0.134 0.000 1.048 137 K CA 1.854 58.205 56.287 0.107 0.000 0.929 137 K CB -0.181 32.362 32.500 0.072 0.000 0.713 137 K HN 0.550 nan 8.250 nan 0.000 0.439 138 E N 0.331 120.605 120.200 0.123 0.000 2.017 138 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 138 E C 1.877 178.591 176.600 0.190 0.000 0.997 138 E CA 1.370 57.848 56.400 0.131 0.000 0.804 138 E CB -0.270 29.486 29.700 0.093 0.000 0.757 138 E HN 0.209 nan 8.360 nan 0.000 0.448 139 F N 1.485 121.476 119.950 0.068 0.000 2.043 139 F HA -0.283 4.244 4.527 0.000 0.000 0.297 139 F C 2.196 178.149 175.800 0.255 0.000 1.121 139 F CA 1.277 59.343 58.000 0.110 0.000 1.199 139 F CB -0.447 38.533 39.000 -0.033 0.000 0.968 139 F HN -0.017 nan 8.300 nan 0.000 0.478 140 L N 0.642 122.121 121.223 0.426 0.000 2.085 140 L HA -0.315 4.025 4.340 -0.000 0.000 0.218 140 L C 2.444 179.427 176.870 0.188 0.000 1.080 140 L CA 2.299 57.355 54.840 0.361 0.000 0.776 140 L CB -1.391 40.841 42.059 0.288 0.000 0.891 140 L HN 0.336 nan 8.230 nan 0.000 0.437 141 A N -1.778 121.128 122.820 0.145 0.000 1.832 141 A HA -0.264 4.056 4.320 -0.000 0.000 0.214 141 A C 2.100 179.723 177.584 0.066 0.000 1.204 141 A CA 1.382 53.475 52.037 0.093 0.000 0.606 141 A CB -1.576 17.482 19.000 0.095 0.000 0.849 141 A HN 0.693 nan 8.150 nan 0.000 0.445 142 W N 0.998 122.231 121.300 -0.112 0.000 2.290 142 W HA -0.298 4.362 4.660 0.000 0.000 0.318 142 W C 2.277 178.673 176.519 -0.205 0.000 1.248 142 W CA 2.905 60.166 57.345 -0.141 0.000 1.263 142 W CB -0.213 29.166 29.460 -0.135 0.000 1.147 142 W HN 0.387 nan 8.180 nan 0.000 0.494 143 A N 0.442 123.231 122.820 -0.052 0.000 1.948 143 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 143 A C 2.067 179.507 177.584 -0.239 0.000 1.177 143 A CA 2.140 54.051 52.037 -0.210 0.000 0.636 143 A CB -1.054 17.924 19.000 -0.035 0.000 0.815 143 A HN 0.483 nan 8.150 nan 0.000 0.449 144 K N -0.531 119.780 120.400 -0.148 0.000 2.026 144 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 144 K C 1.912 178.376 176.600 -0.226 0.000 1.048 144 K CA 1.541 57.743 56.287 -0.141 0.000 0.929 144 K CB -0.164 32.288 32.500 -0.080 0.000 0.713 144 K HN 0.452 nan 8.250 nan 0.000 0.439 145 E N 0.230 120.247 120.200 -0.304 0.000 2.085 145 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 145 E C 1.877 178.213 176.600 -0.440 0.000 0.994 145 E CA 1.240 57.434 56.400 -0.343 0.000 0.801 145 E CB -0.225 29.245 29.700 -0.383 0.000 0.743 145 E HN 0.434 nan 8.360 nan 0.000 0.453 146 A N 0.270 122.665 122.820 -0.709 0.000 2.178 146 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 146 A C 1.526 178.907 177.584 -0.340 0.000 1.157 146 A CA 1.329 52.955 52.037 -0.685 0.000 0.689 146 A CB -0.462 17.836 19.000 -1.170 0.000 0.787 146 A HN 0.319 nan 8.150 nan 0.000 0.465 147 G N -1.173 107.469 108.800 -0.265 0.000 2.303 147 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.260 147 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.260 147 G C -0.285 174.550 174.900 -0.109 0.000 1.106 147 G CA 0.123 45.127 45.100 -0.159 0.000 0.900 147 G HN 0.682 nan 8.290 nan 0.000 0.495 148 L N 0.712 121.874 121.223 -0.101 0.000 2.462 148 L HA 0.335 4.675 4.340 -0.000 0.000 0.255 148 L C 0.161 176.910 176.870 -0.202 0.000 1.076 148 L CA -0.690 54.128 54.840 -0.036 0.000 0.920 148 L CB 1.219 43.409 42.059 0.218 0.000 1.214 148 L HN 0.261 nan 8.230 nan 0.000 0.472 149 D N 0.052 120.275 120.400 -0.296 0.000 2.325 149 D HA 0.121 4.761 4.640 -0.000 0.000 0.234 149 D C 1.413 177.286 176.300 -0.712 0.000 1.122 149 D CA 0.331 54.101 54.000 -0.383 0.000 0.850 149 D CB 0.526 41.184 40.800 -0.237 0.000 0.921 149 D HN 0.577 nan 8.370 nan 0.000 0.513 150 G N -0.109 107.952 108.800 -1.231 0.000 2.160 150 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.251 150 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.251 150 G C 1.079 175.581 174.900 -0.664 0.000 1.008 150 G CA 0.499 44.542 45.100 -1.761 0.000 0.724 150 G HN 0.352 nan 8.290 nan 0.000 0.514 151 S N -0.314 115.159 115.700 -0.378 0.000 2.528 151 S HA 0.221 4.691 4.470 -0.000 0.000 0.219 151 S C 0.672 175.221 174.600 -0.085 0.000 0.985 151 S CA 0.889 58.979 58.200 -0.183 0.000 0.914 151 S CB 0.284 63.400 63.200 -0.139 0.000 0.776 151 S HN 0.755 nan 8.310 nan 0.000 0.526 152 E N 1.433 121.603 120.200 -0.050 0.000 2.275 152 E HA 0.310 4.660 4.350 -0.000 0.000 0.270 152 E C -0.932 175.780 176.600 0.188 0.000 0.882 152 E CA -0.532 55.901 56.400 0.055 0.000 0.758 152 E CB 1.800 31.530 29.700 0.050 0.000 1.195 152 E HN 0.204 nan 8.360 nan 0.000 0.419 153 S N 1.028 116.842 115.700 0.189 0.000 2.560 153 S HA 0.252 4.722 4.470 -0.000 0.000 0.284 153 S C 0.133 174.866 174.600 0.222 0.000 1.327 153 S CA -0.585 57.762 58.200 0.245 0.000 1.055 153 S CB 0.694 63.973 63.200 0.132 0.000 0.868 153 S HN 0.274 nan 8.310 nan 0.000 0.506 154 V N 3.458 123.512 119.914 0.234 0.000 2.588 154 V HA 0.409 4.529 4.120 -0.000 0.000 0.304 154 V C -0.593 175.539 176.094 0.063 0.000 1.042 154 V CA -0.862 61.544 62.300 0.178 0.000 0.877 154 V CB 1.663 33.663 31.823 0.296 0.000 0.996 154 V HN 0.897 nan 8.190 nan 0.000 0.425 155 L N 6.593 127.847 121.223 0.052 0.000 2.315 155 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 155 L C -0.539 176.352 176.870 0.036 0.000 1.088 155 L CA -0.218 54.626 54.840 0.007 0.000 0.899 155 L CB 0.743 42.797 42.059 -0.010 0.000 1.277 155 L HN 0.614 nan 8.230 nan 0.000 0.431 156 L N 6.290 127.522 121.223 0.015 0.000 2.325 156 L HA 0.392 4.732 4.340 -0.000 0.000 0.284 156 L C -0.751 176.131 176.870 0.020 0.000 1.089 156 L CA 0.249 55.122 54.840 0.055 0.000 0.836 156 L CB 0.868 42.922 42.059 -0.008 0.000 1.184 156 L HN 0.311 nan 8.230 nan 0.000 0.444 157 V N 5.179 125.140 119.914 0.079 0.000 2.328 157 V HA 0.608 4.728 4.120 -0.000 0.000 0.278 157 V C 0.246 176.409 176.094 0.114 0.000 1.021 157 V CA -0.258 62.081 62.300 0.066 0.000 0.838 157 V CB 0.975 32.839 31.823 0.069 0.000 0.999 157 V HN 0.900 nan 8.190 nan 0.000 0.447 158 T N 2.692 117.286 114.554 0.067 0.000 2.894 158 T HA 0.540 4.890 4.350 -0.000 0.000 0.309 158 T C 0.917 175.643 174.700 0.043 0.000 1.208 158 T CA 0.305 62.465 62.100 0.101 0.000 1.016 158 T CB 1.896 70.837 68.868 0.121 0.000 1.192 158 T HN 0.687 nan 8.240 nan 0.000 0.491 159 G N 1.948 110.788 108.800 0.067 0.000 2.920 159 G HA2 0.098 4.058 3.960 -0.000 0.000 0.208 159 G HA3 0.098 4.058 3.960 -0.000 0.000 0.208 159 G C 0.462 175.368 174.900 0.009 0.000 1.159 159 G CA -0.253 44.869 45.100 0.037 0.000 0.784 159 G HN 0.762 nan 8.290 nan 0.000 0.535 160 N N 0.505 119.202 118.700 -0.006 0.000 2.420 160 N HA 0.083 4.823 4.740 -0.000 0.000 0.249 160 N C 1.030 176.482 175.510 -0.097 0.000 1.033 160 N CA -0.489 52.534 53.050 -0.045 0.000 0.944 160 N CB 0.603 39.059 38.487 -0.053 0.000 1.113 160 N HN -0.098 nan 8.380 nan 0.000 0.502 161 E N 2.969 123.123 120.200 -0.077 0.000 2.118 161 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 161 E C 1.500 178.027 176.600 -0.121 0.000 0.992 161 E CA 1.198 57.545 56.400 -0.089 0.000 0.804 161 E CB 0.081 29.743 29.700 -0.063 0.000 0.741 161 E HN 0.653 nan 8.360 nan 0.000 0.458 162 L N -0.248 120.904 121.223 -0.120 0.000 2.044 162 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 162 L C 2.512 179.256 176.870 -0.210 0.000 1.075 162 L CA 0.739 55.497 54.840 -0.135 0.000 0.747 162 L CB -0.778 41.222 42.059 -0.099 0.000 0.903 162 L HN -0.065 nan 8.230 nan 0.000 0.435 163 V N -0.432 119.310 119.914 -0.287 0.000 2.469 163 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 163 V C 2.736 178.543 176.094 -0.478 0.000 1.064 163 V CA 1.666 63.675 62.300 -0.485 0.000 1.066 163 V CB -0.571 30.739 31.823 -0.855 0.000 0.667 163 V HN 0.373 nan 8.190 nan 0.000 0.461 164 R N 0.593 120.882 120.500 -0.351 0.000 2.078 164 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 164 R C 2.450 178.570 176.300 -0.300 0.000 1.149 164 R CA 1.517 57.432 56.100 -0.308 0.000 0.916 164 R CB -0.483 29.695 30.300 -0.203 0.000 0.821 164 R HN 0.294 nan 8.270 nan 0.000 0.434 165 R N 0.292 120.661 120.500 -0.218 0.000 2.294 165 R HA -0.212 4.128 4.340 -0.000 0.000 0.250 165 R C 1.834 178.011 176.300 -0.205 0.000 1.181 165 R CA 1.155 57.146 56.100 -0.182 0.000 1.016 165 R CB -0.489 29.733 30.300 -0.130 0.000 0.869 165 R HN 0.374 nan 8.270 nan 0.000 0.476 166 A N 1.031 123.687 122.820 -0.272 0.000 1.843 166 A HA 0.141 4.461 4.320 -0.000 0.000 0.213 166 A C 2.307 179.650 177.584 -0.401 0.000 1.239 166 A CA 0.890 52.770 52.037 -0.261 0.000 0.606 166 A CB -0.680 18.199 19.000 -0.201 0.000 0.903 166 A HN 0.293 nan 8.150 nan 0.000 0.455 167 A N -0.396 121.941 122.820 -0.806 0.000 2.067 167 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 167 A C 2.097 179.322 177.584 -0.599 0.000 1.158 167 A CA 1.593 53.014 52.037 -1.026 0.000 0.661 167 A CB -0.621 17.328 19.000 -1.752 0.000 0.801 167 A HN 0.582 nan 8.150 nan 0.000 0.452 168 R N 0.231 120.461 120.500 -0.451 0.000 2.189 168 R HA -0.255 4.085 4.340 -0.000 0.000 0.252 168 R C 1.596 177.742 176.300 -0.256 0.000 1.134 168 R CA 2.145 58.062 56.100 -0.305 0.000 0.954 168 R CB -0.402 29.759 30.300 -0.231 0.000 0.890 168 R HN 0.551 nan 8.270 nan 0.000 0.443 169 N N 0.329 118.893 118.700 -0.226 0.000 2.434 169 N HA -0.030 4.710 4.740 -0.000 0.000 0.196 169 N C -0.873 174.532 175.510 -0.175 0.000 1.183 169 N CA 0.076 53.028 53.050 -0.162 0.000 0.849 169 N CB 0.100 38.523 38.487 -0.107 0.000 0.992 169 N HN 0.036 nan 8.380 nan 0.000 0.460 170 L N 1.201 122.245 121.223 -0.297 0.000 2.305 170 L HA 0.330 4.670 4.340 -0.000 0.000 0.281 170 L C -1.232 175.437 176.870 -0.336 0.000 1.085 170 L CA -1.859 52.755 54.840 -0.378 0.000 0.813 170 L CB 1.231 42.819 42.059 -0.785 0.000 1.157 170 L HN -0.091 nan 8.230 nan 0.000 0.436 171 P HA -0.170 nan 4.420 nan 0.000 0.215 171 P C 0.900 178.228 177.300 0.046 0.000 1.153 171 P CA 1.444 64.556 63.100 0.019 0.000 0.853 171 P CB -0.027 31.774 31.700 0.169 0.000 0.788 172 W N -1.770 119.538 121.300 0.014 0.000 3.256 172 W HA 0.364 5.024 4.660 0.000 0.000 0.269 172 W C -0.688 175.844 176.519 0.022 0.000 1.310 172 W CA 0.002 57.360 57.345 0.021 0.000 1.673 172 W CB -0.894 28.589 29.460 0.039 0.000 1.115 172 W HN -0.291 nan 8.180 nan 0.000 0.686 173 V N 1.955 121.582 119.914 -0.479 0.000 2.628 173 V HA 0.388 4.508 4.120 -0.000 0.000 0.306 173 V C -0.178 175.749 176.094 -0.278 0.000 1.045 173 V CA -0.866 61.164 62.300 -0.451 0.000 0.905 173 V CB 2.141 33.498 31.823 -0.776 0.000 0.997 173 V HN -0.208 nan 8.190 nan 0.000 0.436 174 V N 2.401 122.198 119.914 -0.195 0.000 2.315 174 V HA 0.241 4.361 4.120 -0.000 0.000 0.265 174 V C 0.431 176.432 176.094 -0.156 0.000 1.019 174 V CA -0.400 61.809 62.300 -0.152 0.000 0.824 174 V CB 0.903 32.666 31.823 -0.100 0.000 1.072 174 V HN 0.967 nan 8.190 nan 0.000 0.448 175 T N 4.233 118.663 114.554 -0.206 0.000 2.946 175 T HA 0.386 4.736 4.350 -0.000 0.000 0.312 175 T C -0.673 173.948 174.700 -0.132 0.000 1.066 175 T CA 0.695 62.673 62.100 -0.204 0.000 1.138 175 T CB 0.227 68.949 68.868 -0.243 0.000 1.014 175 T HN 0.585 nan 8.240 nan 0.000 0.544 176 L N 4.565 125.725 121.223 -0.105 0.000 2.905 176 L HA 0.616 4.956 4.340 -0.000 0.000 0.260 176 L C -0.131 176.714 176.870 -0.040 0.000 0.933 176 L CA -0.162 54.639 54.840 -0.065 0.000 1.034 176 L CB 0.676 42.706 42.059 -0.049 0.000 1.550 176 L HN 0.875 nan 8.230 nan 0.000 0.480 177 A N 6.777 129.576 122.820 -0.034 0.000 2.504 177 A HA 0.439 4.759 4.320 -0.000 0.000 0.242 177 A C -1.755 175.836 177.584 0.012 0.000 1.100 177 A CA 0.257 52.286 52.037 -0.013 0.000 0.786 177 A CB -0.510 18.482 19.000 -0.013 0.000 1.050 177 A HN 0.726 nan 8.150 nan 0.000 0.512 178 P HA -0.106 nan 4.420 nan 0.000 0.215 178 P C 0.655 177.986 177.300 0.051 0.000 1.157 178 P CA 1.431 64.564 63.100 0.055 0.000 0.856 178 P CB -0.027 31.719 31.700 0.076 0.000 0.786 179 E N 0.242 120.466 120.200 0.040 0.000 2.267 179 E HA -0.099 4.251 4.350 -0.000 0.000 0.197 179 E C 2.261 178.883 176.600 0.037 0.000 0.998 179 E CA 1.548 57.971 56.400 0.039 0.000 0.830 179 E CB -1.409 28.307 29.700 0.026 0.000 0.751 179 E HN 0.366 nan 8.360 nan 0.000 0.491 180 G N 0.502 109.317 108.800 0.025 0.000 2.511 180 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 180 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 180 G C 0.500 175.416 174.900 0.026 0.000 1.133 180 G CA -0.359 44.752 45.100 0.019 0.000 0.792 180 G HN 0.211 nan 8.290 nan 0.000 0.539 181 L N 2.364 123.603 121.223 0.027 0.000 2.720 181 L HA 0.057 4.397 4.340 -0.000 0.000 0.289 181 L C -0.044 176.850 176.870 0.040 0.000 1.232 181 L CA 0.008 54.857 54.840 0.015 0.000 0.915 181 L CB -0.438 41.622 42.059 0.003 0.000 1.184 181 L HN 0.543 nan 8.230 nan 0.000 0.491 182 N N 1.865 120.588 118.700 0.039 0.000 2.525 182 N HA 0.369 5.109 4.740 -0.000 0.000 0.270 182 N C 0.168 175.726 175.510 0.081 0.000 1.321 182 N CA -0.410 52.689 53.050 0.082 0.000 0.797 182 N CB 1.287 39.832 38.487 0.096 0.000 1.529 182 N HN 0.231 nan 8.380 nan 0.000 0.491 183 V N 0.153 120.141 119.914 0.124 0.000 2.548 183 V HA -0.104 4.016 4.120 -0.000 0.000 0.249 183 V C 1.532 177.713 176.094 0.144 0.000 1.055 183 V CA 1.344 63.714 62.300 0.118 0.000 1.065 183 V CB -1.114 30.792 31.823 0.137 0.000 0.681 183 V HN 0.726 nan 8.190 nan 0.000 0.462 184 Y N 2.127 122.444 120.300 0.028 0.000 2.089 184 Y HA -0.158 4.392 4.550 0.000 0.000 0.282 184 Y C 2.272 178.177 175.900 0.009 0.000 1.139 184 Y CA 2.325 60.432 58.100 0.012 0.000 1.123 184 Y CB -0.734 37.715 38.460 -0.019 0.000 0.980 184 Y HN 0.362 nan 8.280 nan 0.000 0.493 185 D N 0.107 120.434 120.400 -0.121 0.000 2.263 185 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 185 D C 2.295 178.511 176.300 -0.141 0.000 0.971 185 D CA 0.944 54.804 54.000 -0.235 0.000 0.867 185 D CB -0.046 40.693 40.800 -0.102 0.000 0.929 185 D HN 0.359 nan 8.370 nan 0.000 0.492 186 I N 0.646 121.175 120.570 -0.067 0.000 2.252 186 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 186 I C 2.377 178.468 176.117 -0.043 0.000 1.102 186 I CA 0.728 62.001 61.300 -0.046 0.000 1.385 186 I CB -0.767 37.216 38.000 -0.029 0.000 1.064 186 I HN -0.083 nan 8.210 nan 0.000 0.414 187 V N 0.420 120.307 119.914 -0.045 0.000 2.488 187 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 187 V C 2.630 178.672 176.094 -0.086 0.000 1.046 187 V CA 1.173 63.456 62.300 -0.029 0.000 1.053 187 V CB -0.809 31.029 31.823 0.024 0.000 0.679 187 V HN 0.335 nan 8.190 nan 0.000 0.458 188 R N 0.937 121.304 120.500 -0.223 0.000 2.103 188 R HA -0.143 4.197 4.340 -0.000 0.000 0.242 188 R C 1.306 177.526 176.300 -0.133 0.000 1.142 188 R CA 1.784 57.715 56.100 -0.282 0.000 0.960 188 R CB -0.216 29.759 30.300 -0.542 0.000 0.858 188 R HN 0.699 nan 8.270 nan 0.000 0.439 189 T N -2.904 111.594 114.554 -0.094 0.000 2.944 189 T HA 0.209 4.559 4.350 -0.000 0.000 0.284 189 T C 0.618 175.321 174.700 0.005 0.000 1.010 189 T CA -0.849 61.235 62.100 -0.025 0.000 1.025 189 T CB 1.937 70.799 68.868 -0.010 0.000 1.079 189 T HN 0.192 nan 8.240 nan 0.000 0.516 190 E N 0.374 120.596 120.200 0.037 0.000 2.042 190 E HA 0.096 4.446 4.350 -0.000 0.000 0.189 190 E C 1.000 177.631 176.600 0.053 0.000 0.974 190 E CA 0.403 56.828 56.400 0.043 0.000 0.806 190 E CB 0.206 29.937 29.700 0.051 0.000 0.769 190 E HN 0.445 nan 8.360 nan 0.000 0.451 191 R N 1.041 121.588 120.500 0.078 0.000 2.474 191 R HA 0.433 4.773 4.340 -0.000 0.000 0.295 191 R C -1.216 175.138 176.300 0.089 0.000 0.980 191 R CA -0.412 55.741 56.100 0.087 0.000 0.934 191 R CB 1.011 31.381 30.300 0.117 0.000 1.101 191 R HN 0.070 nan 8.270 nan 0.000 0.469 192 L N 4.758 126.028 121.223 0.078 0.000 2.325 192 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 192 L C -1.442 175.489 176.870 0.102 0.000 1.004 192 L CA -0.789 54.095 54.840 0.072 0.000 0.823 192 L CB 1.683 43.764 42.059 0.036 0.000 1.236 192 L HN 0.379 nan 8.230 nan 0.000 0.415 193 V N 6.448 126.445 119.914 0.138 0.000 2.604 193 V HA 0.613 4.733 4.120 -0.000 0.000 0.305 193 V C -0.268 175.942 176.094 0.193 0.000 1.043 193 V CA -0.475 61.936 62.300 0.186 0.000 0.888 193 V CB 1.951 33.950 31.823 0.294 0.000 0.995 193 V HN 0.887 nan 8.190 nan 0.000 0.429 194 M N 2.131 121.840 119.600 0.181 0.000 2.325 194 M HA 0.546 5.026 4.480 -0.000 0.000 0.285 194 M C -1.077 175.327 176.300 0.175 0.000 1.119 194 M CA -0.585 54.836 55.300 0.203 0.000 0.959 194 M CB 1.886 34.600 32.600 0.191 0.000 1.737 194 M HN 0.567 nan 8.290 nan 0.000 0.486 195 D N 2.697 123.226 120.400 0.215 0.000 2.478 195 D HA 0.051 4.691 4.640 -0.000 0.000 0.234 195 D C 0.669 177.068 176.300 0.165 0.000 1.154 195 D CA 0.232 54.317 54.000 0.141 0.000 0.874 195 D CB 1.054 42.004 40.800 0.250 0.000 1.198 195 D HN 0.873 nan 8.370 nan 0.000 0.455 196 L N 2.558 123.842 121.223 0.101 0.000 1.963 196 L HA -0.271 4.069 4.340 -0.000 0.000 0.220 196 L C 2.118 179.175 176.870 0.312 0.000 1.076 196 L CA 2.042 56.994 54.840 0.186 0.000 0.772 196 L CB -0.621 41.506 42.059 0.112 0.000 0.892 196 L HN 0.639 nan 8.230 nan 0.000 0.435 197 D N 0.093 120.621 120.400 0.213 0.000 2.149 197 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 197 D C 1.954 178.376 176.300 0.202 0.000 0.990 197 D CA 1.357 55.472 54.000 0.192 0.000 0.839 197 D CB -0.186 40.691 40.800 0.128 0.000 0.948 197 D HN 0.367 nan 8.370 nan 0.000 0.460 198 A N 0.252 123.200 122.820 0.213 0.000 2.070 198 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 198 A C 1.960 179.713 177.584 0.281 0.000 1.159 198 A CA 1.122 53.280 52.037 0.202 0.000 0.656 198 A CB -1.079 18.034 19.000 0.188 0.000 0.800 198 A HN 0.493 nan 8.150 nan 0.000 0.453 199 W N 0.296 121.685 121.300 0.149 0.000 2.525 199 W HA 0.041 4.701 4.660 -0.000 0.000 0.288 199 W C 1.837 178.485 176.519 0.215 0.000 1.200 199 W CA 1.038 58.518 57.345 0.225 0.000 1.349 199 W CB 0.122 29.697 29.460 0.192 0.000 1.102 199 W HN 0.302 nan 8.180 nan 0.000 0.558 200 E N 0.649 121.030 120.200 0.302 0.000 2.209 200 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 200 E C 1.971 178.510 176.600 -0.101 0.000 0.993 200 E CA 1.402 57.821 56.400 0.032 0.000 0.819 200 E CB -0.393 29.422 29.700 0.192 0.000 0.745 200 E HN 0.299 nan 8.360 nan 0.000 0.477 201 V N 0.480 120.393 119.914 -0.002 0.000 2.535 201 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 201 V C 2.099 178.171 176.094 -0.037 0.000 1.045 201 V CA 1.443 63.737 62.300 -0.010 0.000 1.058 201 V CB -0.615 31.238 31.823 0.049 0.000 0.689 201 V HN 0.341 nan 8.190 nan 0.000 0.461 202 F N 1.031 120.875 119.950 -0.177 0.000 2.269 202 F HA -0.127 4.400 4.527 -0.000 0.000 0.301 202 F C 2.106 177.729 175.800 -0.296 0.000 1.082 202 F CA 1.662 59.542 58.000 -0.201 0.000 1.360 202 F CB -0.405 38.475 39.000 -0.201 0.000 1.041 202 F HN 0.224 nan 8.300 nan 0.000 0.512 203 Q N 0.886 120.244 119.800 -0.736 0.000 1.916 203 Q HA -0.162 4.178 4.340 -0.000 0.000 0.203 203 Q C 1.967 177.689 176.000 -0.464 0.000 0.983 203 Q CA 1.570 56.889 55.803 -0.806 0.000 0.846 203 Q CB -1.250 27.049 28.738 -0.732 0.000 0.909 203 Q HN 0.415 nan 8.270 nan 0.000 0.427 204 N N 1.220 119.746 118.700 -0.289 0.000 2.588 204 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 204 N C 1.131 176.558 175.510 -0.138 0.000 1.094 204 N CA 0.451 53.396 53.050 -0.175 0.000 0.921 204 N CB -0.107 38.313 38.487 -0.111 0.000 0.959 204 N HN 0.194 nan 8.380 nan 0.000 0.448 205 R N 0.433 120.841 120.500 -0.153 0.000 2.449 205 R HA 0.217 4.557 4.340 -0.000 0.000 0.262 205 R C 0.842 177.079 176.300 -0.104 0.000 1.006 205 R CA 0.122 56.174 56.100 -0.080 0.000 1.104 205 R CB 0.103 30.399 30.300 -0.006 0.000 1.206 205 R HN 0.191 nan 8.270 nan 0.000 0.538 206 I N -3.161 117.309 120.570 -0.168 0.000 5.007 206 I HA 0.183 4.353 4.170 -0.000 0.000 0.323 206 I C 0.630 176.664 176.117 -0.138 0.000 1.195 206 I CA 0.106 61.309 61.300 -0.163 0.000 1.407 206 I CB 1.782 39.618 38.000 -0.273 0.000 1.544 206 I HN 0.159 nan 8.210 nan 0.000 0.505 207 G N 1.506 110.211 108.800 -0.158 0.000 4.485 207 G HA2 0.582 4.542 3.960 -0.000 0.000 0.238 207 G HA3 0.582 4.542 3.960 -0.000 0.000 0.238 207 G C -0.420 174.414 174.900 -0.110 0.000 1.216 207 G CA 0.289 45.319 45.100 -0.117 0.000 0.611 207 G HN 0.433 nan 8.290 nan 0.000 0.422 208 G N 0.000 108.742 108.800 -0.096 0.000 5.446 208 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 208 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925