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 2zct_1_B DATA FIRST_RESID 6 DATA SEQUENCE PLIGERFPEM EVTTDHGVIK LPDHYVSQGK WFVLFSHPAD FTPVXTTEFV DATA SEQUENCE SFARRYEDFQ RLGVDLIGLS VDSVFSHIKW KEWIERHIGV RIPFPIIADP DATA SEQUENCE QGTVARRLGL LXXXXATHTV RGVFIVDARG VIRTMLYYPM ELGRLVDEIL DATA SEQUENCE RIVKALKLGD SLKRAVPADW PNNEIIGEGL IVPPPTTEDQ ARARMESGQY DATA SEQUENCE RSLDWWFCWD TPASRDDVEE ARRYLRRAAE KPAKLLYE 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.371 177.300 0.119 0.000 1.155 6 P CA 0.000 63.121 63.100 0.035 0.000 0.800 6 P CB 0.000 31.653 31.700 -0.078 0.000 0.726 7 L N 1.967 123.237 121.223 0.077 0.000 2.439 7 L HA 0.515 4.958 4.340 0.172 0.000 0.259 7 L C 1.255 178.178 176.870 0.089 0.000 1.129 7 L CA -1.458 53.436 54.840 0.089 0.000 0.803 7 L CB 0.339 42.428 42.059 0.050 0.000 1.161 7 L HN 0.413 nan 8.230 nan 0.000 0.462 8 I N -0.653 119.970 120.570 0.088 0.000 2.775 8 I HA 0.292 4.566 4.170 0.172 0.000 0.290 8 I C 1.166 177.308 176.117 0.041 0.000 1.203 8 I CA 0.512 61.854 61.300 0.070 0.000 1.433 8 I CB -0.136 37.901 38.000 0.061 0.000 1.354 8 I HN 0.850 nan 8.210 nan 0.000 0.579 9 G N 3.038 111.854 108.800 0.026 0.000 2.234 9 G HA2 -0.220 3.843 3.960 0.172 0.000 0.235 9 G HA3 -0.220 3.843 3.960 0.172 0.000 0.235 9 G C 0.049 174.953 174.900 0.007 0.000 0.997 9 G CA 0.017 45.123 45.100 0.010 0.000 0.623 9 G HN 0.792 nan 8.290 nan 0.000 0.514 10 E N 0.722 120.932 120.200 0.016 0.000 2.277 10 E HA 0.477 4.930 4.350 0.172 0.000 0.274 10 E C 0.554 177.161 176.600 0.012 0.000 1.022 10 E CA -0.876 55.530 56.400 0.009 0.000 0.853 10 E CB 1.159 30.862 29.700 0.006 0.000 1.086 10 E HN 0.225 nan 8.360 nan 0.000 0.397 11 R N 1.701 122.206 120.500 0.009 0.000 2.643 11 R HA 0.041 4.484 4.340 0.172 0.000 0.270 11 R C -0.442 175.888 176.300 0.050 0.000 1.061 11 R CA -0.095 56.026 56.100 0.035 0.000 1.107 11 R CB 0.306 30.625 30.300 0.032 0.000 0.999 11 R HN 0.440 nan 8.270 nan 0.000 0.460 12 F N 5.541 125.470 119.950 -0.034 0.000 2.543 12 F HA 0.182 4.807 4.527 0.165 0.000 0.375 12 F C -1.696 174.090 175.800 -0.023 0.000 1.075 12 F CA -1.706 56.270 58.000 -0.039 0.000 1.225 12 F CB 0.564 39.577 39.000 0.020 0.000 1.099 12 F HN 0.421 nan 8.300 nan 0.000 0.561 13 P HA -0.087 nan 4.420 nan 0.000 0.261 13 P C -0.903 176.338 177.300 -0.099 0.000 1.183 13 P CA 0.263 63.166 63.100 -0.330 0.000 0.761 13 P CB 0.359 31.779 31.700 -0.467 0.000 0.785 14 E N 3.963 124.163 120.200 -0.000 0.000 2.376 14 E HA 0.236 4.689 4.350 0.172 0.000 0.266 14 E C -0.225 176.395 176.600 0.032 0.000 1.009 14 E CA 0.125 56.561 56.400 0.060 0.000 0.902 14 E CB 0.126 29.848 29.700 0.036 0.000 0.972 14 E HN 0.374 nan 8.360 nan 0.000 0.439 15 M N 1.547 121.188 119.600 0.068 0.000 2.490 15 M HA 0.420 5.003 4.480 0.172 0.000 0.286 15 M C -1.331 174.988 176.300 0.031 0.000 1.185 15 M CA -0.884 54.439 55.300 0.037 0.000 0.912 15 M CB 1.823 34.443 32.600 0.033 0.000 1.744 15 M HN 0.138 nan 8.290 nan 0.000 0.494 16 E N 2.047 122.249 120.200 0.005 0.000 2.197 16 E HA 0.650 5.103 4.350 0.172 0.000 0.281 16 E C -1.060 175.529 176.600 -0.019 0.000 0.995 16 E CA -0.777 55.614 56.400 -0.016 0.000 0.808 16 E CB 2.644 32.331 29.700 -0.021 0.000 1.093 16 E HN 0.612 nan 8.360 nan 0.000 0.394 17 V N 0.068 119.958 119.914 -0.039 0.000 2.789 17 V HA 0.514 4.737 4.120 0.172 0.000 0.311 17 V C -0.227 175.830 176.094 -0.061 0.000 1.073 17 V CA -0.868 61.410 62.300 -0.037 0.000 0.921 17 V CB 1.882 33.691 31.823 -0.024 0.000 1.009 17 V HN 0.501 nan 8.190 nan 0.000 0.426 18 T N 3.734 118.257 114.554 -0.051 0.000 2.743 18 T HA 0.607 5.060 4.350 0.172 0.000 0.293 18 T C 0.381 175.045 174.700 -0.060 0.000 0.945 18 T CA 0.244 62.305 62.100 -0.064 0.000 1.030 18 T CB 0.813 69.639 68.868 -0.070 0.000 0.912 18 T HN 1.233 nan 8.240 nan 0.000 0.483 19 T N -0.891 113.621 114.554 -0.071 0.000 2.949 19 T HA 0.366 4.819 4.350 0.172 0.000 0.287 19 T C 0.860 175.537 174.700 -0.039 0.000 1.034 19 T CA -0.921 61.144 62.100 -0.059 0.000 1.018 19 T CB 1.320 70.114 68.868 -0.122 0.000 1.135 19 T HN 0.439 nan 8.240 nan 0.000 0.532 20 D N -1.011 119.383 120.400 -0.010 0.000 2.392 20 D HA -0.103 4.641 4.640 0.172 0.000 0.228 20 D C 1.059 177.451 176.300 0.154 0.000 1.003 20 D CA 0.978 54.999 54.000 0.035 0.000 0.917 20 D CB -0.686 40.156 40.800 0.071 0.000 0.890 20 D HN 0.866 nan 8.370 nan 0.000 0.532 21 H N -0.993 118.042 119.070 -0.059 0.000 2.622 21 H HA 0.430 5.090 4.556 0.174 0.000 0.269 21 H C 0.973 176.257 175.328 -0.074 0.000 0.977 21 H CA -0.229 55.782 56.048 -0.063 0.000 1.179 21 H CB 0.887 30.610 29.762 -0.065 0.000 1.458 21 H HN 0.296 nan 8.280 nan 0.000 0.531 22 G N 0.469 109.288 108.800 0.031 0.000 2.343 22 G HA2 -0.120 3.943 3.960 0.172 0.000 0.465 22 G HA3 -0.120 3.943 3.960 0.172 0.000 0.465 22 G C -1.337 173.517 174.900 -0.077 0.000 1.282 22 G CA -0.786 44.297 45.100 -0.029 0.000 0.996 22 G HN 0.037 nan 8.290 nan 0.000 0.521 23 V N 1.043 120.908 119.914 -0.081 0.000 2.498 23 V HA 0.658 4.881 4.120 0.172 0.000 0.279 23 V C 0.934 176.939 176.094 -0.148 0.000 1.048 23 V CA 0.411 62.653 62.300 -0.097 0.000 0.967 23 V CB 0.669 32.453 31.823 -0.064 0.000 0.988 23 V HN 1.056 nan 8.190 nan 0.000 0.473 24 I N 1.185 121.642 120.570 -0.189 0.000 2.969 24 I HA 0.649 4.922 4.170 0.172 0.000 0.307 24 I C -0.745 175.272 176.117 -0.167 0.000 1.149 24 I CA -1.113 60.027 61.300 -0.267 0.000 1.008 24 I CB 2.284 39.923 38.000 -0.602 0.000 1.232 24 I HN 0.395 nan 8.210 nan 0.000 0.435 25 K N 4.156 124.485 120.400 -0.119 0.000 2.211 25 K HA 0.607 5.031 4.320 0.172 0.000 0.275 25 K C -1.417 175.148 176.600 -0.058 0.000 1.024 25 K CA -0.611 55.643 56.287 -0.055 0.000 0.887 25 K CB 1.277 33.765 32.500 -0.019 0.000 1.084 25 K HN 0.648 nan 8.250 nan 0.000 0.463 26 L N 6.207 127.425 121.223 -0.007 0.000 2.334 26 L HA 0.382 4.825 4.340 0.172 0.000 0.275 26 L C -1.463 175.523 176.870 0.194 0.000 1.036 26 L CA -2.029 52.823 54.840 0.021 0.000 0.807 26 L CB 1.821 43.912 42.059 0.055 0.000 1.231 26 L HN 0.565 nan 8.230 nan 0.000 0.438 27 P HA -0.003 nan 4.420 nan 0.000 0.249 27 P C 0.257 177.615 177.300 0.097 0.000 1.229 27 P CA 0.312 63.516 63.100 0.173 0.000 0.788 27 P CB 0.324 32.239 31.700 0.358 0.000 1.072 28 D N -0.141 120.292 120.400 0.055 0.000 2.149 28 D HA -0.234 4.509 4.640 0.172 0.000 0.194 28 D C 1.878 178.145 176.300 -0.054 0.000 1.001 28 D CA 1.395 55.403 54.000 0.014 0.000 0.849 28 D CB -1.224 39.581 40.800 0.008 0.000 0.939 28 D HN 0.314 nan 8.370 nan 0.000 0.449 29 H N -1.133 117.790 119.070 -0.246 0.000 2.394 29 H HA -0.200 4.458 4.556 0.171 0.000 0.297 29 H C 1.477 176.505 175.328 -0.500 0.000 1.113 29 H CA 1.788 57.573 56.048 -0.438 0.000 1.277 29 H CB -0.179 29.174 29.762 -0.682 0.000 1.370 29 H HN 0.335 nan 8.280 nan 0.000 0.506 30 Y N -1.847 118.376 120.300 -0.128 0.000 2.343 30 Y HA -0.014 4.643 4.550 0.179 0.000 0.294 30 Y C 2.690 178.582 175.900 -0.013 0.000 1.122 30 Y CA 0.625 58.677 58.100 -0.080 0.000 1.173 30 Y CB -0.143 38.320 38.460 0.005 0.000 1.077 30 Y HN -0.002 nan 8.280 nan 0.000 0.542 31 V N 0.290 120.292 119.914 0.148 0.000 2.282 31 V HA -0.356 3.867 4.120 0.172 0.000 0.249 31 V C 2.402 178.514 176.094 0.030 0.000 1.057 31 V CA 2.386 64.739 62.300 0.087 0.000 1.032 31 V CB -1.133 30.732 31.823 0.070 0.000 0.645 31 V HN 0.593 nan 8.190 nan 0.000 0.447 32 S N -0.404 115.283 115.700 -0.022 0.000 2.474 32 S HA -0.217 4.356 4.470 0.172 0.000 0.235 32 S C 1.679 176.251 174.600 -0.047 0.000 0.997 32 S CA 1.320 59.494 58.200 -0.044 0.000 0.949 32 S CB -0.373 62.779 63.200 -0.079 0.000 0.766 32 S HN 0.764 nan 8.310 nan 0.000 0.517 33 Q N 0.297 120.068 119.800 -0.048 0.000 2.319 33 Q HA 0.306 4.750 4.340 0.172 0.000 0.202 33 Q C 1.186 177.216 176.000 0.049 0.000 0.896 33 Q CA 0.194 55.985 55.803 -0.020 0.000 0.942 33 Q CB 0.237 28.947 28.738 -0.046 0.000 1.083 33 Q HN 0.753 nan 8.270 nan 0.000 0.510 34 G N 1.954 110.797 108.800 0.071 0.000 2.160 34 G HA2 -0.235 3.829 3.960 0.172 0.000 0.251 34 G HA3 -0.235 3.829 3.960 0.172 0.000 0.251 34 G C -0.124 174.886 174.900 0.183 0.000 1.008 34 G CA 0.145 45.310 45.100 0.108 0.000 0.724 34 G HN 0.028 nan 8.290 nan 0.000 0.514 35 K N -0.761 119.769 120.400 0.217 0.000 2.138 35 K HA 0.431 4.854 4.320 0.172 0.000 0.263 35 K C 0.067 176.887 176.600 0.367 0.000 0.965 35 K CA -0.807 55.664 56.287 0.306 0.000 0.868 35 K CB 1.075 33.763 32.500 0.313 0.000 1.083 35 K HN 0.156 nan 8.250 nan 0.000 0.443 36 W N 2.954 124.306 121.300 0.087 0.000 2.161 36 W HA 0.234 4.989 4.660 0.159 0.000 0.344 36 W C 0.496 177.024 176.519 0.014 0.000 1.262 36 W CA -0.086 57.275 57.345 0.026 0.000 1.270 36 W CB 0.114 29.569 29.460 -0.008 0.000 1.126 36 W HN 0.456 nan 8.180 nan 0.000 0.598 37 F N -0.663 119.239 119.950 -0.078 0.000 2.599 37 F HA 0.786 5.421 4.527 0.179 0.000 0.311 37 F C -1.355 174.326 175.800 -0.198 0.000 1.076 37 F CA -1.723 56.070 58.000 -0.344 0.000 0.937 37 F CB 0.759 39.177 39.000 -0.970 0.000 1.282 37 F HN -0.073 nan 8.300 nan 0.000 0.460 38 V N 3.966 123.816 119.914 -0.107 0.000 2.357 38 V HA 0.369 4.592 4.120 0.172 0.000 0.284 38 V C -0.469 175.576 176.094 -0.083 0.000 1.018 38 V CA -0.642 61.603 62.300 -0.091 0.000 0.841 38 V CB 1.345 33.125 31.823 -0.071 0.000 0.991 38 V HN 0.865 nan 8.190 nan 0.000 0.437 39 L N 7.256 128.478 121.223 -0.002 0.000 2.275 39 L HA 0.705 5.148 4.340 0.172 0.000 0.288 39 L C -0.972 175.907 176.870 0.017 0.000 1.046 39 L CA -0.319 54.487 54.840 -0.055 0.000 0.805 39 L CB 0.675 42.830 42.059 0.159 0.000 1.193 39 L HN 0.675 nan 8.230 nan 0.000 0.426 40 F N 1.874 121.778 119.950 -0.077 0.000 2.529 40 F HA 0.730 5.358 4.527 0.168 0.000 0.320 40 F C -0.438 175.375 175.800 0.020 0.000 1.118 40 F CA -0.800 57.167 58.000 -0.055 0.000 0.915 40 F CB 1.292 40.233 39.000 -0.098 0.000 1.161 40 F HN 0.214 nan 8.300 nan 0.000 0.445 41 S N 2.090 117.800 115.700 0.017 0.000 2.537 41 S HA 0.593 5.166 4.470 0.172 0.000 0.301 41 S C -1.210 173.144 174.600 -0.410 0.000 1.092 41 S CA -0.704 57.484 58.200 -0.019 0.000 1.048 41 S CB 1.060 64.314 63.200 0.090 0.000 1.053 41 S HN 0.680 nan 8.310 nan 0.000 0.501 42 H N 0.612 119.822 119.070 0.233 0.000 2.894 42 H HA 0.260 4.923 4.556 0.178 0.000 0.367 42 H C -2.347 173.073 175.328 0.154 0.000 1.144 42 H CA -1.719 54.453 56.048 0.207 0.000 1.180 42 H CB 1.838 31.753 29.762 0.255 0.000 1.758 42 H HN 0.265 nan 8.280 nan 0.000 0.541 43 P HA 0.010 nan 4.420 nan 0.000 0.220 43 P C -0.189 177.169 177.300 0.096 0.000 1.148 43 P CA 1.052 64.233 63.100 0.134 0.000 0.803 43 P CB 0.746 32.528 31.700 0.135 0.000 0.782 44 A N -1.622 121.240 122.820 0.069 0.000 2.590 44 A HA 0.428 4.851 4.320 0.172 0.000 0.294 44 A C -1.552 175.857 177.584 -0.292 0.000 1.046 44 A CA -0.694 51.318 52.037 -0.041 0.000 0.684 44 A CB 0.319 19.286 19.000 -0.055 0.000 1.279 44 A HN -0.229 nan 8.150 nan 0.000 0.415 45 D N -0.242 119.899 120.400 -0.432 0.000 2.358 45 D HA 0.575 5.318 4.640 0.172 0.000 0.244 45 D C 0.217 175.793 176.300 -1.206 0.000 1.163 45 D CA 0.344 53.581 54.000 -1.271 0.000 0.945 45 D CB -0.107 40.328 40.800 -0.608 0.000 1.152 45 D HN 0.566 nan 8.370 nan 0.000 0.451 46 F N -1.400 117.266 119.950 -2.139 0.000 3.039 46 F HA -0.238 4.394 4.527 0.174 0.000 0.287 46 F C 0.379 175.777 175.800 -0.671 0.000 0.956 46 F CA 0.470 57.777 58.000 -1.154 0.000 0.971 46 F CB -2.015 36.564 39.000 -0.702 0.000 0.943 46 F HN 0.178 nan 8.300 nan 0.000 0.766 47 T N -2.455 111.811 114.554 -0.480 0.000 2.863 47 T HA 0.544 4.998 4.350 0.172 0.000 0.285 47 T C -1.247 173.422 174.700 -0.051 0.000 1.009 47 T CA -1.605 60.382 62.100 -0.189 0.000 0.989 47 T CB 2.789 71.572 68.868 -0.141 0.000 1.004 47 T HN -0.135 nan 8.240 nan 0.000 0.455 48 P HA 0.038 nan 4.420 nan 0.000 0.217 48 P C 0.929 178.255 177.300 0.043 0.000 1.154 48 P CA 0.236 63.347 63.100 0.018 0.000 0.841 48 P CB -0.007 31.697 31.700 0.006 0.000 0.788 52 T N 1.394 115.988 114.554 0.066 0.000 2.788 52 T HA -0.036 4.417 4.350 0.172 0.000 0.268 52 T C 1.530 176.274 174.700 0.072 0.000 1.044 52 T CA 1.819 63.966 62.100 0.077 0.000 1.139 52 T CB -0.321 68.580 68.868 0.055 0.000 0.867 52 T HN 0.484 nan 8.240 nan 0.000 0.454 53 E N 0.322 120.565 120.200 0.073 0.000 2.077 53 E HA -0.027 4.426 4.350 0.172 0.000 0.193 53 E C 1.912 178.716 176.600 0.341 0.000 0.989 53 E CA 0.981 57.449 56.400 0.113 0.000 0.800 53 E CB -0.283 29.536 29.700 0.198 0.000 0.746 53 E HN 0.411 nan 8.360 nan 0.000 0.452 54 F N 0.699 120.723 119.950 0.122 0.000 2.126 54 F HA -0.183 4.444 4.527 0.165 0.000 0.299 54 F C 2.316 178.247 175.800 0.219 0.000 1.096 54 F CA 0.637 58.778 58.000 0.235 0.000 1.255 54 F CB -0.941 38.023 39.000 -0.059 0.000 0.997 54 F HN -0.114 nan 8.300 nan 0.000 0.479 55 V N -1.297 118.798 119.914 0.301 0.000 2.358 55 V HA -0.253 3.971 4.120 0.172 0.000 0.246 55 V C 2.566 178.751 176.094 0.152 0.000 1.047 55 V CA 1.872 64.281 62.300 0.183 0.000 1.035 55 V CB -0.862 31.044 31.823 0.138 0.000 0.658 55 V HN 0.376 nan 8.190 nan 0.000 0.452 56 S N -0.607 115.149 115.700 0.093 0.000 2.356 56 S HA -0.168 4.405 4.470 0.172 0.000 0.223 56 S C 1.905 176.509 174.600 0.007 0.000 1.032 56 S CA 1.646 59.836 58.200 -0.016 0.000 1.005 56 S CB -0.424 62.679 63.200 -0.162 0.000 0.867 56 S HN 0.519 nan 8.310 nan 0.000 0.449 57 F N 1.772 121.751 119.950 0.048 0.000 2.095 57 F HA -0.089 4.534 4.527 0.160 0.000 0.298 57 F C 2.680 178.638 175.800 0.262 0.000 1.104 57 F CA 1.047 59.076 58.000 0.048 0.000 1.232 57 F CB -0.594 38.217 39.000 -0.315 0.000 0.987 57 F HN 0.300 nan 8.300 nan 0.000 0.475 58 A N 0.281 123.403 122.820 0.504 0.000 1.902 58 A HA -0.199 4.224 4.320 0.172 0.000 0.217 58 A C 2.198 179.942 177.584 0.267 0.000 1.181 58 A CA 1.542 53.782 52.037 0.338 0.000 0.623 58 A CB -0.676 18.399 19.000 0.126 0.000 0.818 58 A HN 0.305 nan 8.150 nan 0.000 0.443 59 R N -0.894 119.727 120.500 0.202 0.000 2.152 59 R HA -0.045 4.398 4.340 0.172 0.000 0.232 59 R C 1.527 177.936 176.300 0.182 0.000 1.117 59 R CA 1.291 57.483 56.100 0.154 0.000 0.981 59 R CB -0.171 30.188 30.300 0.098 0.000 0.870 59 R HN 0.430 nan 8.270 nan 0.000 0.451 60 R N -0.791 119.856 120.500 0.246 0.000 2.427 60 R HA 0.031 4.474 4.340 0.172 0.000 0.262 60 R C 1.036 177.573 176.300 0.396 0.000 0.943 60 R CA -0.172 56.068 56.100 0.233 0.000 1.081 60 R CB 0.076 30.475 30.300 0.164 0.000 1.166 60 R HN 0.165 nan 8.270 nan 0.000 0.534 61 Y N 1.802 122.285 120.300 0.305 0.000 2.114 61 Y HA -0.290 4.362 4.550 0.170 0.000 0.282 61 Y C 1.875 177.930 175.900 0.259 0.000 1.165 61 Y CA 1.902 60.200 58.100 0.329 0.000 1.148 61 Y CB 0.125 38.731 38.460 0.243 0.000 0.972 61 Y HN -0.006 nan 8.280 nan 0.000 0.504 62 E N 0.117 120.436 120.200 0.198 0.000 2.085 62 E HA -0.202 4.252 4.350 0.172 0.000 0.194 62 E C 1.861 178.466 176.600 0.008 0.000 0.994 62 E CA 1.684 58.123 56.400 0.066 0.000 0.801 62 E CB -0.291 29.468 29.700 0.097 0.000 0.743 62 E HN 0.464 nan 8.360 nan 0.000 0.453 63 D N -0.839 119.563 120.400 0.004 0.000 2.144 63 D HA -0.145 4.598 4.640 0.172 0.000 0.199 63 D C 1.596 177.768 176.300 -0.213 0.000 0.984 63 D CA 0.835 54.775 54.000 -0.100 0.000 0.834 63 D CB -0.218 40.479 40.800 -0.171 0.000 0.955 63 D HN 0.208 nan 8.370 nan 0.000 0.465 64 F N 1.062 120.960 119.950 -0.087 0.000 2.163 64 F HA -0.077 4.544 4.527 0.157 0.000 0.297 64 F C 2.659 178.369 175.800 -0.150 0.000 1.094 64 F CA 0.784 58.713 58.000 -0.119 0.000 1.290 64 F CB -0.174 38.769 39.000 -0.095 0.000 1.017 64 F HN -0.099 nan 8.300 nan 0.000 0.483 65 Q N 0.073 119.844 119.800 -0.047 0.000 2.061 65 Q HA -0.240 4.203 4.340 0.172 0.000 0.204 65 Q C 2.297 178.277 176.000 -0.034 0.000 0.984 65 Q CA 1.534 57.280 55.803 -0.094 0.000 0.846 65 Q CB -0.322 28.321 28.738 -0.158 0.000 0.902 65 Q HN 0.385 nan 8.270 nan 0.000 0.421 66 R N 0.154 120.635 120.500 -0.031 0.000 2.139 66 R HA -0.130 4.313 4.340 0.172 0.000 0.243 66 R C 1.853 178.135 176.300 -0.029 0.000 1.145 66 R CA 1.006 57.094 56.100 -0.020 0.000 0.976 66 R CB -0.114 30.178 30.300 -0.012 0.000 0.866 66 R HN 0.261 nan 8.270 nan 0.000 0.449 67 L N -0.935 120.259 121.223 -0.048 0.000 2.607 67 L HA 0.228 4.671 4.340 0.172 0.000 0.228 67 L C 0.891 177.710 176.870 -0.087 0.000 1.123 67 L CA 0.154 54.940 54.840 -0.091 0.000 0.890 67 L CB 0.535 42.507 42.059 -0.145 0.000 1.103 67 L HN 0.375 nan 8.230 nan 0.000 0.468 68 G N 1.137 109.929 108.800 -0.014 0.000 2.246 68 G HA2 -0.229 3.834 3.960 0.172 0.000 0.273 68 G HA3 -0.229 3.834 3.960 0.172 0.000 0.273 68 G C -0.120 174.839 174.900 0.098 0.000 1.055 68 G CA 0.119 45.245 45.100 0.042 0.000 0.851 68 G HN 0.130 nan 8.290 nan 0.000 0.500 69 V N 0.559 120.529 119.914 0.094 0.000 2.417 69 V HA 0.497 4.720 4.120 0.172 0.000 0.291 69 V C -0.087 176.063 176.094 0.093 0.000 1.024 69 V CA -1.072 61.325 62.300 0.161 0.000 0.861 69 V CB 1.814 33.781 31.823 0.239 0.000 0.985 69 V HN 0.269 nan 8.190 nan 0.000 0.436 70 D N 3.412 123.838 120.400 0.043 0.000 2.332 70 D HA 0.645 5.389 4.640 0.172 0.000 0.252 70 D C -0.477 175.715 176.300 -0.180 0.000 1.050 70 D CA -0.187 53.798 54.000 -0.026 0.000 0.970 70 D CB 2.199 43.030 40.800 0.052 0.000 1.141 70 D HN 0.292 nan 8.370 nan 0.000 0.485 71 L N 1.350 122.479 121.223 -0.157 0.000 2.346 71 L HA 0.627 5.070 4.340 0.172 0.000 0.274 71 L C -0.382 176.255 176.870 -0.387 0.000 1.007 71 L CA -0.841 53.791 54.840 -0.347 0.000 0.818 71 L CB 2.268 44.058 42.059 -0.449 0.000 1.284 71 L HN 0.214 nan 8.230 nan 0.000 0.424 72 I N 0.964 121.117 120.570 -0.695 0.000 2.610 72 I HA 0.577 4.850 4.170 0.172 0.000 0.289 72 I C -0.217 175.160 176.117 -1.234 0.000 1.163 72 I CA -0.142 60.752 61.300 -0.677 0.000 1.044 72 I CB 1.860 39.634 38.000 -0.376 0.000 1.251 72 I HN 0.623 nan 8.210 nan 0.000 0.424 73 G N 6.962 115.142 108.800 -1.033 0.000 2.502 73 G HA2 0.617 4.680 3.960 0.172 0.000 0.305 73 G HA3 0.617 4.680 3.960 0.172 0.000 0.305 73 G C -1.529 173.192 174.900 -0.299 0.000 1.190 73 G CA -0.511 44.036 45.100 -0.921 0.000 0.933 73 G HN 0.482 nan 8.290 nan 0.000 0.503 74 L N 0.234 121.459 121.223 0.003 0.000 2.464 74 L HA 0.761 5.204 4.340 0.172 0.000 0.266 74 L C -1.087 175.954 176.870 0.284 0.000 0.965 74 L CA -0.539 54.374 54.840 0.123 0.000 0.833 74 L CB 1.420 43.541 42.059 0.103 0.000 1.296 74 L HN 0.627 nan 8.230 nan 0.000 0.405 75 S N 3.106 118.984 115.700 0.296 0.000 2.546 75 S HA 0.653 5.227 4.470 0.172 0.000 0.274 75 S C -0.935 173.869 174.600 0.340 0.000 1.121 75 S CA -0.394 58.015 58.200 0.348 0.000 0.887 75 S CB 1.900 65.318 63.200 0.363 0.000 1.094 75 S HN 0.418 nan 8.310 nan 0.000 0.474 76 V N 4.724 124.778 119.914 0.234 0.000 2.153 76 V HA 0.442 4.665 4.120 0.172 0.000 0.250 76 V C -0.307 175.872 176.094 0.142 0.000 1.334 76 V CA 0.144 62.536 62.300 0.153 0.000 1.249 76 V CB -0.845 31.035 31.823 0.094 0.000 1.371 76 V HN 0.734 nan 8.190 nan 0.000 0.498 77 D N 0.523 121.019 120.400 0.160 0.000 2.694 77 D HA 0.255 4.999 4.640 0.172 0.000 0.260 77 D C -0.349 175.831 176.300 -0.199 0.000 1.250 77 D CA -0.295 53.743 54.000 0.064 0.000 0.763 77 D CB 2.313 43.213 40.800 0.166 0.000 1.311 77 D HN 0.440 nan 8.370 nan 0.000 0.420 78 S N -0.813 114.772 115.700 -0.192 0.000 2.614 78 S HA 0.164 4.737 4.470 0.172 0.000 0.265 78 S C 1.340 175.592 174.600 -0.580 0.000 1.303 78 S CA -0.515 57.513 58.200 -0.287 0.000 1.000 78 S CB 1.366 64.544 63.200 -0.037 0.000 0.935 78 S HN 0.310 nan 8.310 nan 0.000 0.551 79 V N 1.321 120.869 119.914 -0.610 0.000 2.469 79 V HA -0.128 4.095 4.120 0.172 0.000 0.251 79 V C 1.718 177.587 176.094 -0.374 0.000 1.064 79 V CA 1.919 63.885 62.300 -0.557 0.000 1.066 79 V CB -1.135 30.358 31.823 -0.550 0.000 0.667 79 V HN 0.844 nan 8.190 nan 0.000 0.461 80 F N 0.003 119.952 119.950 -0.002 0.000 2.146 80 F HA -0.120 4.511 4.527 0.173 0.000 0.298 80 F C 2.881 178.761 175.800 0.133 0.000 1.096 80 F CA 1.590 59.630 58.000 0.066 0.000 1.275 80 F CB -1.007 38.024 39.000 0.051 0.000 1.008 80 F HN 0.179 nan 8.300 nan 0.000 0.480 81 S N -0.603 115.255 115.700 0.262 0.000 2.368 81 S HA -0.221 4.352 4.470 0.172 0.000 0.225 81 S C 2.033 176.870 174.600 0.395 0.000 1.030 81 S CA 1.457 59.856 58.200 0.331 0.000 0.999 81 S CB -0.463 62.892 63.200 0.259 0.000 0.844 81 S HN 0.348 nan 8.310 nan 0.000 0.459 82 H N 1.308 120.500 119.070 0.204 0.000 2.353 82 H HA -0.008 4.652 4.556 0.174 0.000 0.298 82 H C 2.046 177.487 175.328 0.189 0.000 1.103 82 H CA 1.705 57.892 56.048 0.233 0.000 1.293 82 H CB -0.707 29.134 29.762 0.133 0.000 1.372 82 H HN 0.450 nan 8.280 nan 0.000 0.501 83 I N 0.194 120.938 120.570 0.290 0.000 2.315 83 I HA -0.198 4.075 4.170 0.172 0.000 0.248 83 I C 2.167 178.435 176.117 0.252 0.000 1.117 83 I CA 0.875 62.303 61.300 0.215 0.000 1.404 83 I CB -0.074 38.035 38.000 0.182 0.000 1.071 83 I HN 0.054 nan 8.210 nan 0.000 0.419 84 K N -0.004 120.597 120.400 0.335 0.000 2.097 84 K HA -0.220 4.203 4.320 0.172 0.000 0.206 84 K C 1.778 178.665 176.600 0.480 0.000 1.049 84 K CA 1.241 57.789 56.287 0.435 0.000 0.933 84 K CB -0.650 32.175 32.500 0.542 0.000 0.717 84 K HN 0.413 nan 8.250 nan 0.000 0.442 85 W N 2.587 123.850 121.300 -0.062 0.000 2.379 85 W HA -0.097 4.664 4.660 0.168 0.000 0.307 85 W C 1.679 178.180 176.519 -0.031 0.000 1.200 85 W CA 1.192 58.223 57.345 -0.524 0.000 1.297 85 W CB -0.299 28.703 29.460 -0.763 0.000 1.140 85 W HN -0.001 nan 8.180 nan 0.000 0.507 86 K N -0.011 120.438 120.400 0.083 0.000 2.097 86 K HA -0.189 4.234 4.320 0.172 0.000 0.206 86 K C 1.953 178.610 176.600 0.096 0.000 1.049 86 K CA 1.810 58.077 56.287 -0.033 0.000 0.933 86 K CB -0.343 32.100 32.500 -0.095 0.000 0.717 86 K HN 0.199 nan 8.250 nan 0.000 0.442 87 E N -0.248 120.065 120.200 0.188 0.000 2.085 87 E HA -0.232 4.222 4.350 0.172 0.000 0.194 87 E C 1.730 178.497 176.600 0.278 0.000 0.994 87 E CA 1.256 57.775 56.400 0.198 0.000 0.801 87 E CB -0.138 29.701 29.700 0.231 0.000 0.743 87 E HN 0.410 nan 8.360 nan 0.000 0.453 88 W N 1.418 122.876 121.300 0.264 0.000 2.355 88 W HA -0.184 4.578 4.660 0.171 0.000 0.309 88 W C 1.869 178.583 176.519 0.325 0.000 1.206 88 W CA 1.473 59.056 57.345 0.397 0.000 1.284 88 W CB -0.167 29.593 29.460 0.501 0.000 1.145 88 W HN -0.054 nan 8.180 nan 0.000 0.502 89 I N 0.460 121.373 120.570 0.571 0.000 2.226 89 I HA -0.322 3.951 4.170 0.172 0.000 0.245 89 I C 2.443 178.583 176.117 0.037 0.000 1.100 89 I CA 2.061 63.549 61.300 0.313 0.000 1.374 89 I CB -0.855 37.266 38.000 0.202 0.000 1.057 89 I HN 0.116 nan 8.210 nan 0.000 0.413 90 E N 1.220 121.430 120.200 0.017 0.000 2.110 90 E HA -0.282 4.171 4.350 0.172 0.000 0.193 90 E C 2.355 178.890 176.600 -0.109 0.000 0.988 90 E CA 1.207 57.579 56.400 -0.046 0.000 0.804 90 E CB 0.029 29.704 29.700 -0.041 0.000 0.745 90 E HN 0.322 nan 8.360 nan 0.000 0.458 91 R N -0.790 119.616 120.500 -0.156 0.000 2.073 91 R HA -0.091 4.353 4.340 0.172 0.000 0.229 91 R C 2.023 178.008 176.300 -0.525 0.000 1.120 91 R CA 1.588 57.491 56.100 -0.327 0.000 0.967 91 R CB -0.048 30.027 30.300 -0.374 0.000 0.862 91 R HN 0.336 nan 8.270 nan 0.000 0.436 92 H N -1.108 117.648 119.070 -0.524 0.000 2.582 92 H HA 0.146 4.805 4.556 0.172 0.000 0.269 92 H C 1.595 176.713 175.328 -0.351 0.000 0.962 92 H CA 0.920 56.610 56.048 -0.597 0.000 1.230 92 H CB 0.733 29.739 29.762 -1.261 0.000 1.445 92 H HN 0.256 nan 8.280 nan 0.000 0.528 93 I N -0.832 119.640 120.570 -0.163 0.000 4.187 93 I HA 0.133 4.406 4.170 0.172 0.000 0.326 93 I C 1.432 177.530 176.117 -0.032 0.000 1.302 93 I CA 0.518 61.801 61.300 -0.027 0.000 1.196 93 I CB 0.864 38.906 38.000 0.071 0.000 1.095 93 I HN 0.225 nan 8.210 nan 0.000 0.411 94 G N 2.027 110.785 108.800 -0.070 0.000 2.143 94 G HA2 -0.212 3.851 3.960 0.172 0.000 0.248 94 G HA3 -0.212 3.851 3.960 0.172 0.000 0.248 94 G C 0.089 174.967 174.900 -0.036 0.000 0.991 94 G CA 0.104 45.168 45.100 -0.060 0.000 0.689 94 G HN 0.179 nan 8.290 nan 0.000 0.522 95 V N 0.815 120.714 119.914 -0.025 0.000 2.409 95 V HA 0.514 4.737 4.120 0.172 0.000 0.291 95 V C 0.808 176.868 176.094 -0.056 0.000 1.020 95 V CA -0.984 61.303 62.300 -0.022 0.000 0.848 95 V CB 1.655 33.485 31.823 0.012 0.000 0.990 95 V HN 0.435 nan 8.190 nan 0.000 0.430 96 R N 4.640 125.092 120.500 -0.081 0.000 2.389 96 R HA 0.353 4.796 4.340 0.172 0.000 0.295 96 R C -0.764 175.404 176.300 -0.221 0.000 1.075 96 R CA -0.618 55.405 56.100 -0.130 0.000 1.005 96 R CB 0.559 30.788 30.300 -0.119 0.000 0.987 96 R HN 0.518 nan 8.270 nan 0.000 0.452 97 I N 8.650 129.029 120.570 -0.318 0.000 2.301 97 I HA 0.158 4.431 4.170 0.172 0.000 0.292 97 I C -1.337 174.373 176.117 -0.678 0.000 1.046 97 I CA -2.711 58.220 61.300 -0.615 0.000 1.282 97 I CB 1.140 38.669 38.000 -0.785 0.000 1.409 97 I HN 0.609 nan 8.210 nan 0.000 0.484 98 P HA 0.022 nan 4.420 nan 0.000 0.239 98 P C 0.099 177.220 177.300 -0.299 0.000 1.188 98 P CA 0.439 63.233 63.100 -0.510 0.000 0.794 98 P CB 0.193 31.403 31.700 -0.816 0.000 0.937 99 F N 0.852 120.665 119.950 -0.227 0.000 2.403 99 F HA 0.741 5.377 4.527 0.182 0.000 0.326 99 F C -2.541 172.976 175.800 -0.472 0.000 1.081 99 F CA -3.966 53.919 58.000 -0.191 0.000 1.041 99 F CB -0.854 38.053 39.000 -0.155 0.000 1.234 99 F HN -0.294 nan 8.300 nan 0.000 0.503 100 P HA 0.323 nan 4.420 nan 0.000 0.274 100 P C -0.779 176.323 177.300 -0.331 0.000 1.237 100 P CA -0.059 62.581 63.100 -0.767 0.000 0.793 100 P CB 1.487 32.815 31.700 -0.619 0.000 0.977 101 I N 2.008 122.409 120.570 -0.281 0.000 2.436 101 I HA 0.339 4.612 4.170 0.172 0.000 0.289 101 I C 0.542 176.652 176.117 -0.012 0.000 1.010 101 I CA -1.127 60.064 61.300 -0.181 0.000 1.098 101 I CB 1.517 39.354 38.000 -0.271 0.000 1.266 101 I HN 0.151 nan 8.210 nan 0.000 0.434 102 I N 5.237 125.803 120.570 -0.006 0.000 2.598 102 I HA 0.127 4.400 4.170 0.172 0.000 0.284 102 I C 0.901 177.168 176.117 0.251 0.000 1.140 102 I CA 0.264 61.604 61.300 0.066 0.000 1.420 102 I CB 0.724 38.742 38.000 0.029 0.000 1.387 102 I HN 0.658 nan 8.210 nan 0.000 0.553 103 A N 4.976 127.884 122.820 0.146 0.000 2.347 103 A HA 0.254 4.678 4.320 0.172 0.000 0.287 103 A C -0.021 177.574 177.584 0.019 0.000 1.199 103 A CA -0.199 51.836 52.037 -0.004 0.000 0.851 103 A CB 0.045 18.906 19.000 -0.231 0.000 1.118 103 A HN 0.721 nan 8.150 nan 0.000 0.525 104 D N 3.243 123.683 120.400 0.067 0.000 2.886 104 D HA 0.268 5.011 4.640 0.172 0.000 0.355 104 D C -2.590 173.734 176.300 0.040 0.000 1.274 104 D CA -1.501 52.534 54.000 0.058 0.000 0.836 104 D CB 0.828 41.687 40.800 0.098 0.000 1.109 104 D HN 0.324 nan 8.370 nan 0.000 0.488 105 P HA 0.114 nan 4.420 nan 0.000 0.275 105 P C 0.067 177.374 177.300 0.012 0.000 1.227 105 P CA 0.279 63.383 63.100 0.008 0.000 0.781 105 P CB 1.553 33.248 31.700 -0.008 0.000 0.906 106 Q N 1.426 121.235 119.800 0.015 0.000 2.511 106 Q HA -0.178 4.265 4.340 0.172 0.000 0.151 106 Q C 1.038 177.048 176.000 0.017 0.000 0.589 106 Q CA 1.005 56.816 55.803 0.013 0.000 1.260 106 Q CB -2.336 26.407 28.738 0.009 0.000 1.087 106 Q HN 0.903 nan 8.270 nan 0.000 1.060 107 G N -0.009 108.807 108.800 0.027 0.000 2.225 107 G HA2 -0.379 3.684 3.960 0.172 0.000 0.267 107 G HA3 -0.379 3.684 3.960 0.172 0.000 0.267 107 G C 0.493 175.411 174.900 0.030 0.000 1.024 107 G CA 1.282 46.403 45.100 0.036 0.000 0.784 107 G HN 0.386 nan 8.290 nan 0.000 0.507 108 T N -0.303 114.264 114.554 0.022 0.000 2.746 108 T HA -0.109 4.344 4.350 0.172 0.000 0.267 108 T C 2.615 177.322 174.700 0.012 0.000 1.039 108 T CA 1.736 63.843 62.100 0.012 0.000 1.142 108 T CB -0.101 68.771 68.868 0.007 0.000 0.866 108 T HN 0.328 nan 8.240 nan 0.000 0.444 109 V N 1.700 121.628 119.914 0.024 0.000 2.307 109 V HA -0.107 4.116 4.120 0.172 0.000 0.245 109 V C 2.922 179.038 176.094 0.036 0.000 1.045 109 V CA 1.564 63.879 62.300 0.026 0.000 1.024 109 V CB -1.276 30.575 31.823 0.046 0.000 0.651 109 V HN 0.513 nan 8.190 nan 0.000 0.449 110 A N -0.189 122.669 122.820 0.064 0.000 1.908 110 A HA -0.268 4.155 4.320 0.172 0.000 0.218 110 A C 2.409 180.034 177.584 0.068 0.000 1.181 110 A CA 2.128 54.218 52.037 0.089 0.000 0.627 110 A CB -0.566 18.493 19.000 0.098 0.000 0.818 110 A HN 0.465 nan 8.150 nan 0.000 0.445 111 R N -1.368 119.156 120.500 0.040 0.000 2.075 111 R HA -0.075 4.368 4.340 0.172 0.000 0.232 111 R C 2.461 178.765 176.300 0.006 0.000 1.126 111 R CA 0.975 57.090 56.100 0.025 0.000 0.963 111 R CB -0.184 30.124 30.300 0.013 0.000 0.858 111 R HN 0.269 nan 8.270 nan 0.000 0.435 112 R N 0.736 121.226 120.500 -0.016 0.000 2.105 112 R HA -0.090 4.353 4.340 0.172 0.000 0.239 112 R C 1.859 178.103 176.300 -0.093 0.000 1.135 112 R CA 1.330 57.395 56.100 -0.059 0.000 0.967 112 R CB -0.463 29.790 30.300 -0.079 0.000 0.861 112 R HN 0.286 nan 8.270 nan 0.000 0.442 113 L N -0.660 120.520 121.223 -0.071 0.000 2.591 113 L HA 0.157 4.600 4.340 0.172 0.000 0.228 113 L C 1.084 178.018 176.870 0.107 0.000 1.133 113 L CA 0.536 55.330 54.840 -0.077 0.000 0.880 113 L CB 0.016 42.017 42.059 -0.096 0.000 1.033 113 L HN 0.376 nan 8.230 nan 0.000 0.450 114 G N 0.348 109.195 108.800 0.077 0.000 2.143 114 G HA2 -0.284 3.780 3.960 0.172 0.000 0.248 114 G HA3 -0.284 3.780 3.960 0.172 0.000 0.248 114 G C 0.595 175.570 174.900 0.124 0.000 0.991 114 G CA 0.201 45.354 45.100 0.089 0.000 0.689 114 G HN 0.358 nan 8.290 nan 0.000 0.522 115 L N -0.963 120.355 121.223 0.159 0.000 2.592 115 L HA 0.553 4.996 4.340 0.172 0.000 0.227 115 L C 1.268 178.204 176.870 0.109 0.000 1.127 115 L CA 0.233 55.179 54.840 0.177 0.000 0.884 115 L CB 0.092 42.293 42.059 0.235 0.000 1.065 115 L HN 0.327 nan 8.230 nan 0.000 0.457 122 T N -2.370 111.982 114.554 -0.336 0.000 3.176 122 T HA 0.217 4.670 4.350 0.172 0.000 0.263 122 T C 0.802 175.465 174.700 -0.061 0.000 1.021 122 T CA 0.676 62.697 62.100 -0.131 0.000 0.905 122 T CB -0.487 68.350 68.868 -0.051 0.000 1.057 122 T HN 0.632 nan 8.240 nan 0.000 0.558 123 H N 2.345 121.441 119.070 0.044 0.000 2.457 123 H HA -0.058 4.600 4.556 0.170 0.000 0.297 123 H C 2.564 177.928 175.328 0.060 0.000 1.092 123 H CA 1.897 57.974 56.048 0.047 0.000 1.309 123 H CB -0.725 29.058 29.762 0.035 0.000 1.382 123 H HN 0.671 nan 8.280 nan 0.000 0.535 124 T N -1.395 113.250 114.554 0.152 0.000 3.118 124 T HA 0.051 4.504 4.350 0.172 0.000 0.260 124 T C 1.070 175.854 174.700 0.139 0.000 1.139 124 T CA 0.029 62.207 62.100 0.130 0.000 1.085 124 T CB -0.588 68.335 68.868 0.093 0.000 0.934 124 T HN -0.046 nan 8.240 nan 0.000 0.518 125 V N 2.881 122.870 119.914 0.124 0.000 2.242 125 V HA 0.358 4.582 4.120 0.172 0.000 0.242 125 V C 0.904 177.062 176.094 0.106 0.000 1.240 125 V CA -0.079 62.298 62.300 0.128 0.000 1.211 125 V CB -0.726 31.167 31.823 0.117 0.000 1.338 125 V HN 0.382 nan 8.190 nan 0.000 0.499 126 R N 1.964 122.531 120.500 0.112 0.000 2.504 126 R HA 0.199 4.642 4.340 0.172 0.000 0.341 126 R C 0.930 177.223 176.300 -0.010 0.000 0.905 126 R CA 0.188 56.316 56.100 0.048 0.000 1.133 126 R CB 1.072 31.438 30.300 0.110 0.000 1.704 126 R HN 0.634 nan 8.270 nan 0.000 0.503 127 G N 1.215 110.000 108.800 -0.025 0.000 2.432 127 G HA2 0.281 4.344 3.960 0.172 0.000 0.239 127 G HA3 0.281 4.344 3.960 0.172 0.000 0.239 127 G C -0.124 174.511 174.900 -0.443 0.000 1.291 127 G CA 0.033 44.839 45.100 -0.490 0.000 0.863 127 G HN -0.088 nan 8.290 nan 0.000 0.560 128 V N 2.361 121.879 119.914 -0.659 0.000 2.459 128 V HA 0.512 4.735 4.120 0.172 0.000 0.295 128 V C -0.760 174.994 176.094 -0.566 0.000 1.029 128 V CA -0.518 61.581 62.300 -0.334 0.000 0.874 128 V CB 1.199 32.961 31.823 -0.102 0.000 0.985 128 V HN 0.554 nan 8.190 nan 0.000 0.438 129 F N 4.684 124.609 119.950 -0.042 0.000 2.477 129 F HA 0.616 5.271 4.527 0.214 0.000 0.335 129 F C 0.046 175.776 175.800 -0.117 0.000 1.130 129 F CA -0.565 57.411 58.000 -0.039 0.000 0.948 129 F CB 1.571 40.618 39.000 0.078 0.000 1.154 129 F HN 0.239 nan 8.300 nan 0.000 0.439 130 I N 4.541 125.142 120.570 0.051 0.000 2.312 130 I HA 0.448 4.722 4.170 0.172 0.000 0.290 130 I C -0.869 175.165 176.117 -0.138 0.000 1.008 130 I CA -0.775 60.521 61.300 -0.006 0.000 1.226 130 I CB 1.236 39.308 38.000 0.120 0.000 1.371 130 I HN 0.223 nan 8.210 nan 0.000 0.468 131 V N 5.374 125.024 119.914 -0.441 0.000 2.540 131 V HA 0.267 4.490 4.120 0.172 0.000 0.302 131 V C -0.292 175.344 176.094 -0.764 0.000 1.035 131 V CA -0.774 61.117 62.300 -0.682 0.000 0.873 131 V CB 1.902 32.939 31.823 -1.309 0.000 0.992 131 V HN 0.788 nan 8.190 nan 0.000 0.428 132 D N 4.226 124.033 120.400 -0.988 0.000 2.478 132 D HA 0.394 5.137 4.640 0.172 0.000 0.269 132 D C 1.037 176.771 176.300 -0.943 0.000 1.232 132 D CA -0.094 52.811 54.000 -1.825 0.000 1.059 132 D CB 1.292 40.983 40.800 -1.849 0.000 1.104 132 D HN 0.504 nan 8.370 nan 0.000 0.566 133 A N -0.682 121.649 122.820 -0.816 0.000 2.235 133 A HA -0.005 4.419 4.320 0.172 0.000 0.208 133 A C 1.802 179.316 177.584 -0.117 0.000 1.172 133 A CA 0.388 52.295 52.037 -0.216 0.000 0.786 133 A CB -0.558 18.459 19.000 0.028 0.000 0.804 133 A HN 0.492 nan 8.150 nan 0.000 0.479 134 R N -1.468 118.925 120.500 -0.179 0.000 2.334 134 R HA 0.255 4.698 4.340 0.172 0.000 0.216 134 R C 1.198 177.461 176.300 -0.062 0.000 0.905 134 R CA 0.585 56.631 56.100 -0.089 0.000 1.064 134 R CB 0.195 30.443 30.300 -0.087 0.000 1.046 134 R HN 0.584 nan 8.270 nan 0.000 0.508 135 G N 0.612 109.358 108.800 -0.090 0.000 2.141 135 G HA2 -0.231 3.833 3.960 0.172 0.000 0.242 135 G HA3 -0.231 3.833 3.960 0.172 0.000 0.242 135 G C -0.013 174.874 174.900 -0.021 0.000 0.982 135 G CA -0.115 44.987 45.100 0.003 0.000 0.662 135 G HN 0.117 nan 8.290 nan 0.000 0.527 136 V N 1.797 121.634 119.914 -0.127 0.000 2.465 136 V HA 0.466 4.689 4.120 0.172 0.000 0.279 136 V C 1.188 177.203 176.094 -0.131 0.000 1.045 136 V CA -0.739 61.503 62.300 -0.096 0.000 0.938 136 V CB 1.602 33.361 31.823 -0.107 0.000 0.986 136 V HN 0.310 nan 8.190 nan 0.000 0.467 137 I N 6.218 126.774 120.570 -0.022 0.000 2.581 137 I HA 0.158 4.431 4.170 0.172 0.000 0.285 137 I C 1.242 177.359 176.117 -0.000 0.000 1.129 137 I CA 0.016 61.330 61.300 0.023 0.000 1.397 137 I CB 0.410 38.500 38.000 0.150 0.000 1.399 137 I HN 0.624 nan 8.210 nan 0.000 0.537 138 R N 3.366 123.853 120.500 -0.022 0.000 2.221 138 R HA 0.284 4.727 4.340 0.172 0.000 0.195 138 R C 0.025 176.363 176.300 0.063 0.000 0.956 138 R CA 0.458 56.563 56.100 0.007 0.000 1.064 138 R CB 0.414 30.712 30.300 -0.003 0.000 1.049 138 R HN 0.528 nan 8.270 nan 0.000 0.534 139 T N 0.684 115.282 114.554 0.074 0.000 2.942 139 T HA 0.554 5.007 4.350 0.172 0.000 0.327 139 T C -0.885 173.834 174.700 0.031 0.000 1.360 139 T CA -0.526 61.614 62.100 0.067 0.000 1.055 139 T CB 2.525 71.441 68.868 0.079 0.000 1.261 139 T HN -0.130 nan 8.240 nan 0.000 0.485 140 M N 3.017 122.613 119.600 -0.007 0.000 2.326 140 M HA 0.577 5.160 4.480 0.172 0.000 0.292 140 M C -1.555 174.635 176.300 -0.183 0.000 1.081 140 M CA -0.681 54.504 55.300 -0.191 0.000 0.919 140 M CB 2.164 34.687 32.600 -0.130 0.000 1.634 140 M HN 0.287 nan 8.290 nan 0.000 0.451 141 L N 2.721 123.719 121.223 -0.375 0.000 2.365 141 L HA 0.565 5.008 4.340 0.172 0.000 0.273 141 L C -1.587 175.050 176.870 -0.388 0.000 1.000 141 L CA -0.761 53.988 54.840 -0.152 0.000 0.819 141 L CB 1.785 43.910 42.059 0.110 0.000 1.284 141 L HN 0.638 nan 8.230 nan 0.000 0.418 142 Y N 1.657 121.957 120.300 -0.000 0.000 2.705 142 Y HA 0.387 5.032 4.550 0.157 0.000 0.355 142 Y C -0.763 175.130 175.900 -0.010 0.000 1.039 142 Y CA -0.624 57.473 58.100 -0.006 0.000 1.233 142 Y CB 0.570 38.997 38.460 -0.056 0.000 1.103 142 Y HN 0.319 nan 8.280 nan 0.000 0.624 143 Y N 4.075 124.404 120.300 0.048 0.000 2.304 143 Y HA 0.345 4.898 4.550 0.004 0.000 0.328 143 Y C -1.882 174.050 175.900 0.054 0.000 1.123 143 Y CA -2.552 55.574 58.100 0.043 0.000 1.218 143 Y CB 0.659 39.129 38.460 0.017 0.000 1.207 143 Y HN 0.313 nan 8.280 nan 0.000 0.495 144 P HA 0.061 nan 4.420 nan 0.000 0.277 144 P C 0.514 177.889 177.300 0.125 0.000 1.271 144 P CA -0.411 62.763 63.100 0.122 0.000 0.795 144 P CB 0.795 32.537 31.700 0.070 0.000 1.101 145 M N -0.025 119.636 119.600 0.103 0.000 2.279 145 M HA -0.115 4.468 4.480 0.172 0.000 0.264 145 M C 1.291 177.635 176.300 0.074 0.000 1.062 145 M CA 1.833 57.193 55.300 0.100 0.000 1.099 145 M CB -0.839 31.825 32.600 0.106 0.000 1.394 145 M HN 0.233 nan 8.290 nan 0.000 0.426 146 E N 1.335 121.565 120.200 0.051 0.000 2.476 146 E HA 0.101 4.554 4.350 0.172 0.000 0.191 146 E C 0.099 176.732 176.600 0.055 0.000 1.064 146 E CA 0.126 56.547 56.400 0.035 0.000 0.866 146 E CB 0.131 29.835 29.700 0.007 0.000 0.952 146 E HN 0.638 nan 8.360 nan 0.000 0.492 147 L N 1.315 122.592 121.223 0.090 0.000 2.504 147 L HA 0.465 4.908 4.340 0.172 0.000 0.265 147 L C -0.141 176.809 176.870 0.133 0.000 0.975 147 L CA -0.573 54.339 54.840 0.120 0.000 0.864 147 L CB 1.586 43.742 42.059 0.162 0.000 1.212 147 L HN 0.067 nan 8.230 nan 0.000 0.416 148 G N 3.842 112.680 108.800 0.063 0.000 2.491 148 G HA2 0.215 4.278 3.960 0.172 0.000 0.238 148 G HA3 0.215 4.278 3.960 0.172 0.000 0.238 148 G C 0.072 174.879 174.900 -0.154 0.000 1.277 148 G CA -0.343 44.748 45.100 -0.015 0.000 0.851 148 G HN 0.701 nan 8.290 nan 0.000 0.573 149 R N -0.337 119.937 120.500 -0.377 0.000 2.707 149 R HA 0.249 4.693 4.340 0.172 0.000 0.270 149 R C -0.128 175.892 176.300 -0.468 0.000 1.083 149 R CA -0.665 54.948 56.100 -0.812 0.000 1.182 149 R CB 0.497 30.359 30.300 -0.731 0.000 1.084 149 R HN 0.336 nan 8.270 nan 0.000 0.528 150 L N 2.627 123.591 121.223 -0.430 0.000 2.288 150 L HA 0.126 4.569 4.340 0.172 0.000 0.283 150 L C 0.458 177.172 176.870 -0.259 0.000 1.072 150 L CA 0.190 54.895 54.840 -0.224 0.000 0.862 150 L CB 1.282 43.292 42.059 -0.082 0.000 1.245 150 L HN 0.551 nan 8.230 nan 0.000 0.432 151 V N 3.068 122.785 119.914 -0.328 0.000 2.626 151 V HA -0.178 4.045 4.120 0.172 0.000 0.252 151 V C 1.636 177.581 176.094 -0.249 0.000 1.067 151 V CA 1.588 63.645 62.300 -0.405 0.000 1.081 151 V CB -0.610 30.822 31.823 -0.652 0.000 0.686 151 V HN 0.727 nan 8.190 nan 0.000 0.468 152 D N 0.008 120.290 120.400 -0.196 0.000 2.218 152 D HA -0.184 4.560 4.640 0.172 0.000 0.204 152 D C 2.169 178.377 176.300 -0.153 0.000 0.976 152 D CA 1.350 55.243 54.000 -0.178 0.000 0.853 152 D CB 0.045 40.807 40.800 -0.064 0.000 0.939 152 D HN 0.532 nan 8.370 nan 0.000 0.481 153 E N 1.049 121.195 120.200 -0.090 0.000 2.106 153 E HA -0.103 4.351 4.350 0.172 0.000 0.192 153 E C 2.118 178.696 176.600 -0.037 0.000 0.984 153 E CA 0.606 56.988 56.400 -0.029 0.000 0.806 153 E CB -0.305 29.406 29.700 0.017 0.000 0.750 153 E HN 0.290 nan 8.360 nan 0.000 0.458 154 I N 0.147 120.686 120.570 -0.052 0.000 2.226 154 I HA -0.269 4.004 4.170 0.172 0.000 0.245 154 I C 2.297 178.385 176.117 -0.048 0.000 1.100 154 I CA 0.875 62.195 61.300 0.033 0.000 1.374 154 I CB -0.313 37.782 38.000 0.157 0.000 1.057 154 I HN 0.156 nan 8.210 nan 0.000 0.413 155 L N 0.296 121.324 121.223 -0.324 0.000 2.012 155 L HA -0.252 4.192 4.340 0.172 0.000 0.210 155 L C 2.824 179.387 176.870 -0.512 0.000 1.073 155 L CA 1.487 55.867 54.840 -0.767 0.000 0.748 155 L CB -0.610 40.526 42.059 -1.538 0.000 0.891 155 L HN 0.224 nan 8.230 nan 0.000 0.431 156 R N 0.448 120.801 120.500 -0.245 0.000 2.096 156 R HA -0.172 4.271 4.340 0.172 0.000 0.235 156 R C 2.294 178.650 176.300 0.093 0.000 1.127 156 R CA 1.480 57.659 56.100 0.131 0.000 0.968 156 R CB -0.242 30.175 30.300 0.194 0.000 0.861 156 R HN 0.323 nan 8.270 nan 0.000 0.440 157 I N -0.014 120.576 120.570 0.033 0.000 2.179 157 I HA -0.266 4.007 4.170 0.172 0.000 0.242 157 I C 2.231 178.354 176.117 0.010 0.000 1.088 157 I CA 1.071 62.400 61.300 0.049 0.000 1.357 157 I CB -0.114 37.926 38.000 0.067 0.000 1.051 157 I HN 0.017 nan 8.210 nan 0.000 0.409 158 V N 0.809 120.698 119.914 -0.042 0.000 2.358 158 V HA -0.264 3.960 4.120 0.172 0.000 0.246 158 V C 2.466 178.402 176.094 -0.263 0.000 1.047 158 V CA 1.839 64.030 62.300 -0.183 0.000 1.035 158 V CB -0.619 31.086 31.823 -0.198 0.000 0.658 158 V HN 0.362 nan 8.190 nan 0.000 0.452 159 K N 1.415 121.745 120.400 -0.118 0.000 2.026 159 K HA -0.132 4.292 4.320 0.172 0.000 0.208 159 K C 2.077 178.648 176.600 -0.049 0.000 1.048 159 K CA 1.964 58.232 56.287 -0.031 0.000 0.929 159 K CB -0.784 31.851 32.500 0.226 0.000 0.713 159 K HN 0.349 nan 8.250 nan 0.000 0.439 160 A N 0.548 123.363 122.820 -0.008 0.000 1.908 160 A HA -0.119 4.304 4.320 0.172 0.000 0.218 160 A C 2.042 179.535 177.584 -0.153 0.000 1.181 160 A CA 1.519 53.474 52.037 -0.137 0.000 0.627 160 A CB -0.693 18.270 19.000 -0.061 0.000 0.818 160 A HN 0.313 nan 8.150 nan 0.000 0.445 161 L N -0.126 121.055 121.223 -0.071 0.000 2.046 161 L HA -0.144 4.299 4.340 0.172 0.000 0.208 161 L C 2.332 179.211 176.870 0.015 0.000 1.077 161 L CA 2.023 56.877 54.840 0.023 0.000 0.747 161 L CB -1.016 41.156 42.059 0.189 0.000 0.896 161 L HN 0.407 nan 8.230 nan 0.000 0.432 162 K N -0.946 119.366 120.400 -0.147 0.000 2.057 162 K HA -0.126 4.297 4.320 0.172 0.000 0.206 162 K C 2.137 178.701 176.600 -0.061 0.000 1.050 162 K CA 0.915 57.130 56.287 -0.121 0.000 0.935 162 K CB -0.178 32.136 32.500 -0.312 0.000 0.715 162 K HN 0.229 nan 8.250 nan 0.000 0.439 163 L N 0.083 121.242 121.223 -0.106 0.000 2.056 163 L HA -0.124 4.320 4.340 0.172 0.000 0.207 163 L C 2.502 179.303 176.870 -0.115 0.000 1.078 163 L CA 1.307 56.080 54.840 -0.113 0.000 0.749 163 L CB -0.688 41.253 42.059 -0.197 0.000 0.901 163 L HN 0.361 nan 8.230 nan 0.000 0.433 164 G N -0.548 108.169 108.800 -0.137 0.000 2.418 164 G HA2 -0.269 3.794 3.960 0.172 0.000 0.217 164 G HA3 -0.269 3.794 3.960 0.172 0.000 0.217 164 G C 1.115 175.998 174.900 -0.028 0.000 1.158 164 G CA 0.884 45.922 45.100 -0.103 0.000 0.771 164 G HN 0.287 nan 8.290 nan 0.000 0.545 165 D N 0.716 121.128 120.400 0.019 0.000 2.097 165 D HA -0.121 4.622 4.640 0.172 0.000 0.195 165 D C 3.027 179.353 176.300 0.044 0.000 0.989 165 D CA 1.752 55.787 54.000 0.059 0.000 0.827 165 D CB -0.419 40.463 40.800 0.137 0.000 0.966 165 D HN 0.454 nan 8.370 nan 0.000 0.456 166 S N -0.338 115.382 115.700 0.033 0.000 2.406 166 S HA -0.057 4.516 4.470 0.172 0.000 0.228 166 S C 1.646 176.260 174.600 0.022 0.000 1.020 166 S CA 0.420 58.639 58.200 0.031 0.000 0.965 166 S CB -0.068 63.148 63.200 0.027 0.000 0.798 166 S HN 0.051 nan 8.310 nan 0.000 0.488 167 L N 0.839 122.067 121.223 0.007 0.000 2.585 167 L HA 0.422 4.865 4.340 0.172 0.000 0.226 167 L C 0.487 177.365 176.870 0.014 0.000 1.113 167 L CA 0.521 55.368 54.840 0.012 0.000 0.876 167 L CB -1.362 40.697 42.059 -0.000 0.000 1.072 167 L HN 0.331 nan 8.230 nan 0.000 0.468 168 K N 0.690 121.095 120.400 0.009 0.000 3.239 168 K HA -0.178 4.245 4.320 0.172 0.000 0.270 168 K C -0.311 176.285 176.600 -0.007 0.000 1.049 168 K CA 0.330 56.623 56.287 0.010 0.000 0.769 168 K CB -0.832 31.683 32.500 0.025 0.000 1.305 168 K HN 0.129 nan 8.250 nan 0.000 0.469 169 R N -0.364 120.118 120.500 -0.031 0.000 2.725 169 R HA 0.632 5.075 4.340 0.172 0.000 0.277 169 R C -0.398 175.854 176.300 -0.080 0.000 0.987 169 R CA -0.514 55.553 56.100 -0.054 0.000 0.901 169 R CB 1.848 32.109 30.300 -0.065 0.000 1.207 169 R HN 0.249 nan 8.270 nan 0.000 0.463 170 A N 1.534 124.305 122.820 -0.081 0.000 2.302 170 A HA 0.587 5.010 4.320 0.172 0.000 0.285 170 A C -0.327 177.167 177.584 -0.149 0.000 1.105 170 A CA -0.461 51.517 52.037 -0.099 0.000 0.816 170 A CB 0.830 19.781 19.000 -0.082 0.000 1.067 170 A HN 0.329 nan 8.150 nan 0.000 0.489 171 V N 3.824 123.638 119.914 -0.167 0.000 2.448 171 V HA 0.410 4.633 4.120 0.172 0.000 0.295 171 V C -1.909 174.125 176.094 -0.100 0.000 1.025 171 V CA -1.164 60.991 62.300 -0.243 0.000 0.859 171 V CB 1.327 32.953 31.823 -0.328 0.000 0.988 171 V HN 0.945 nan 8.190 nan 0.000 0.431 172 P HA 0.303 nan 4.420 nan 0.000 0.274 172 P C -0.250 177.096 177.300 0.076 0.000 1.246 172 P CA -0.270 62.840 63.100 0.017 0.000 0.795 172 P CB 0.807 32.535 31.700 0.046 0.000 1.006 173 A N 1.452 124.297 122.820 0.042 0.000 2.587 173 A HA -0.007 4.416 4.320 0.172 0.000 0.235 173 A C 0.834 178.471 177.584 0.087 0.000 1.044 173 A CA 0.713 52.783 52.037 0.055 0.000 0.754 173 A CB -0.967 18.051 19.000 0.030 0.000 0.968 173 A HN 0.761 nan 8.150 nan 0.000 0.509 174 D N -0.766 119.690 120.400 0.093 0.000 3.059 174 D HA -0.191 4.552 4.640 0.172 0.000 0.220 174 D C -0.192 176.170 176.300 0.104 0.000 1.169 174 D CA 1.534 55.581 54.000 0.078 0.000 0.902 174 D CB -1.805 39.012 40.800 0.029 0.000 1.116 174 D HN 0.799 nan 8.370 nan 0.000 0.417 175 W N 2.819 124.109 121.300 -0.017 0.000 2.193 175 W HA 0.164 4.921 4.660 0.161 0.000 0.338 175 W C -1.483 175.030 176.519 -0.009 0.000 1.310 175 W CA -0.788 56.546 57.345 -0.018 0.000 1.243 175 W CB 0.543 29.995 29.460 -0.013 0.000 1.165 175 W HN -0.119 nan 8.180 nan 0.000 0.566 176 P HA 0.053 nan 4.420 nan 0.000 0.254 176 P C -0.434 176.495 177.300 -0.617 0.000 1.494 176 P CA 0.443 62.646 63.100 -1.495 0.000 0.961 176 P CB 0.301 30.970 31.700 -1.719 0.000 1.493 177 N N 0.746 119.253 118.700 -0.322 0.000 2.458 177 N HA 0.049 4.892 4.740 0.172 0.000 0.274 177 N C 0.132 175.582 175.510 -0.101 0.000 1.242 177 N CA -0.143 52.798 53.050 -0.182 0.000 0.904 177 N CB -0.275 38.129 38.487 -0.138 0.000 1.206 177 N HN 0.247 nan 8.380 nan 0.000 0.510 178 N N 1.077 119.729 118.700 -0.079 0.000 2.492 178 N HA -0.026 4.817 4.740 0.172 0.000 0.262 178 N C 0.427 175.899 175.510 -0.063 0.000 1.202 178 N CA 0.376 53.406 53.050 -0.033 0.000 0.926 178 N CB 1.053 39.545 38.487 0.007 0.000 1.078 178 N HN 0.171 nan 8.380 nan 0.000 0.454 179 E N 2.712 122.885 120.200 -0.045 0.000 2.427 179 E HA -0.015 4.438 4.350 0.172 0.000 0.196 179 E C 1.098 177.657 176.600 -0.069 0.000 1.028 179 E CA 0.674 57.044 56.400 -0.050 0.000 0.864 179 E CB 0.342 30.024 29.700 -0.030 0.000 0.813 179 E HN 0.661 nan 8.360 nan 0.000 0.514 180 I N 0.148 120.663 120.570 -0.091 0.000 2.729 180 I HA 0.012 4.285 4.170 0.172 0.000 0.256 180 I C 1.988 177.934 176.117 -0.284 0.000 1.115 180 I CA 0.613 61.827 61.300 -0.143 0.000 1.446 180 I CB 0.224 38.167 38.000 -0.096 0.000 1.176 180 I HN 0.084 nan 8.210 nan 0.000 0.446 181 I N -2.039 118.303 120.570 -0.380 0.000 4.147 181 I HA 0.555 4.828 4.170 0.172 0.000 0.329 181 I C 1.117 176.985 176.117 -0.415 0.000 1.424 181 I CA 0.025 60.873 61.300 -0.754 0.000 1.127 181 I CB 0.242 37.386 38.000 -1.426 0.000 1.128 181 I HN 0.259 nan 8.210 nan 0.000 0.417 182 G N 3.864 112.545 108.800 -0.199 0.000 2.602 182 G HA2 -0.394 3.669 3.960 0.172 0.000 0.310 182 G HA3 -0.394 3.669 3.960 0.172 0.000 0.310 182 G C 0.653 175.490 174.900 -0.106 0.000 1.183 182 G CA 0.810 45.838 45.100 -0.122 0.000 0.979 182 G HN 0.776 nan 8.290 nan 0.000 0.545 183 E N 1.833 121.995 120.200 -0.063 0.000 2.437 183 E HA 0.399 4.852 4.350 0.172 0.000 0.189 183 E C 1.208 178.056 176.600 0.413 0.000 1.054 183 E CA 0.299 56.692 56.400 -0.012 0.000 0.874 183 E CB -0.147 29.490 29.700 -0.105 0.000 1.011 183 E HN 0.935 nan 8.360 nan 0.000 0.474 184 G N 1.516 110.494 108.800 0.298 0.000 2.491 184 G HA2 0.290 4.354 3.960 0.172 0.000 0.238 184 G HA3 0.290 4.354 3.960 0.172 0.000 0.238 184 G C -0.412 174.720 174.900 0.385 0.000 1.277 184 G CA -0.312 45.053 45.100 0.442 0.000 0.851 184 G HN 0.170 nan 8.290 nan 0.000 0.573 185 L N 1.226 122.659 121.223 0.350 0.000 2.346 185 L HA 0.454 4.897 4.340 0.172 0.000 0.274 185 L C 0.048 177.017 176.870 0.165 0.000 1.007 185 L CA -0.864 54.053 54.840 0.129 0.000 0.818 185 L CB 2.111 44.174 42.059 0.007 0.000 1.284 185 L HN 0.350 nan 8.230 nan 0.000 0.424 186 I N 2.369 122.970 120.570 0.051 0.000 2.395 186 I HA 0.156 4.429 4.170 0.172 0.000 0.289 186 I C -0.052 176.047 176.117 -0.030 0.000 1.023 186 I CA -0.607 60.718 61.300 0.042 0.000 1.350 186 I CB 1.622 39.579 38.000 -0.072 0.000 1.409 186 I HN 0.206 nan 8.210 nan 0.000 0.507 187 V N 8.420 128.285 119.914 -0.081 0.000 2.508 187 V HA 0.117 4.341 4.120 0.172 0.000 0.281 187 V C -2.007 174.040 176.094 -0.078 0.000 1.041 187 V CA -1.454 60.745 62.300 -0.168 0.000 1.016 187 V CB 0.178 31.730 31.823 -0.453 0.000 0.984 187 V HN 0.602 nan 8.190 nan 0.000 0.478 188 P HA 0.114 nan 4.420 nan 0.000 0.262 188 P C -2.319 175.004 177.300 0.039 0.000 1.182 188 P CA -0.630 62.469 63.100 -0.002 0.000 0.761 188 P CB -0.195 31.510 31.700 0.009 0.000 0.795 189 P HA 0.202 nan 4.420 nan 0.000 0.272 189 P C -2.519 174.910 177.300 0.215 0.000 1.223 189 P CA -1.477 61.724 63.100 0.168 0.000 0.784 189 P CB -0.663 31.154 31.700 0.195 0.000 0.923 190 P HA 0.055 nan 4.420 nan 0.000 0.267 190 P C 0.771 178.231 177.300 0.266 0.000 1.200 190 P CA 0.341 63.602 63.100 0.269 0.000 0.772 190 P CB 0.043 31.931 31.700 0.313 0.000 0.855 191 T N -3.177 111.464 114.554 0.144 0.000 3.040 191 T HA 0.200 4.653 4.350 0.172 0.000 0.266 191 T C 0.453 175.179 174.700 0.043 0.000 1.005 191 T CA -0.018 62.149 62.100 0.112 0.000 0.906 191 T CB -0.417 68.499 68.868 0.081 0.000 1.082 191 T HN 0.531 nan 8.240 nan 0.000 0.531 192 T N -1.501 113.054 114.554 0.002 0.000 2.906 192 T HA 0.518 4.971 4.350 0.172 0.000 0.295 192 T C 0.530 175.145 174.700 -0.142 0.000 1.075 192 T CA -0.756 61.311 62.100 -0.054 0.000 1.005 192 T CB 2.523 71.374 68.868 -0.028 0.000 1.136 192 T HN -0.015 nan 8.240 nan 0.000 0.498 193 E N 0.477 120.576 120.200 -0.167 0.000 2.077 193 E HA -0.146 4.307 4.350 0.172 0.000 0.193 193 E C 1.182 177.679 176.600 -0.171 0.000 0.989 193 E CA 1.411 57.669 56.400 -0.237 0.000 0.800 193 E CB -0.037 29.560 29.700 -0.173 0.000 0.746 193 E HN 0.654 nan 8.360 nan 0.000 0.452 194 D N 0.420 120.762 120.400 -0.097 0.000 2.117 194 D HA -0.188 4.556 4.640 0.172 0.000 0.197 194 D C 1.881 178.157 176.300 -0.040 0.000 0.987 194 D CA 0.962 54.927 54.000 -0.059 0.000 0.829 194 D CB -0.243 40.536 40.800 -0.034 0.000 0.961 194 D HN 0.151 nan 8.370 nan 0.000 0.460 195 Q N 0.074 119.857 119.800 -0.029 0.000 2.084 195 Q HA -0.141 4.302 4.340 0.172 0.000 0.202 195 Q C 1.996 178.013 176.000 0.028 0.000 0.978 195 Q CA 1.543 57.354 55.803 0.014 0.000 0.844 195 Q CB -0.052 28.707 28.738 0.035 0.000 0.898 195 Q HN 0.221 nan 8.270 nan 0.000 0.426 196 A N 1.030 123.824 122.820 -0.043 0.000 1.902 196 A HA -0.205 4.218 4.320 0.172 0.000 0.217 196 A C 2.084 179.662 177.584 -0.008 0.000 1.181 196 A CA 1.516 53.531 52.037 -0.036 0.000 0.623 196 A CB -0.586 18.124 19.000 -0.484 0.000 0.818 196 A HN 0.411 nan 8.150 nan 0.000 0.443 197 R N -0.435 120.023 120.500 -0.071 0.000 2.075 197 R HA -0.054 4.390 4.340 0.172 0.000 0.232 197 R C 2.242 178.553 176.300 0.018 0.000 1.126 197 R CA 1.399 57.483 56.100 -0.027 0.000 0.963 197 R CB -0.376 29.894 30.300 -0.050 0.000 0.858 197 R HN 0.422 nan 8.270 nan 0.000 0.435 198 A N 0.764 123.596 122.820 0.021 0.000 1.969 198 A HA -0.148 4.276 4.320 0.172 0.000 0.218 198 A C 2.160 179.780 177.584 0.059 0.000 1.169 198 A CA 1.298 53.354 52.037 0.032 0.000 0.635 198 A CB -0.482 18.536 19.000 0.029 0.000 0.810 198 A HN 0.384 nan 8.150 nan 0.000 0.445 199 R N -1.234 119.326 120.500 0.100 0.000 2.075 199 R HA -0.078 4.365 4.340 0.172 0.000 0.232 199 R C 1.930 178.315 176.300 0.142 0.000 1.126 199 R CA 1.641 57.836 56.100 0.158 0.000 0.963 199 R CB -0.232 30.207 30.300 0.232 0.000 0.858 199 R HN 0.364 nan 8.270 nan 0.000 0.435 200 M N 0.477 120.157 119.600 0.133 0.000 2.229 200 M HA -0.097 4.486 4.480 0.172 0.000 0.264 200 M C 1.628 177.964 176.300 0.060 0.000 1.063 200 M CA 1.566 56.933 55.300 0.112 0.000 1.114 200 M CB -0.538 32.140 32.600 0.129 0.000 1.387 200 M HN 0.220 nan 8.290 nan 0.000 0.420 201 E N -0.091 120.134 120.200 0.043 0.000 2.170 201 E HA -0.090 4.364 4.350 0.172 0.000 0.191 201 E C 2.023 178.623 176.600 0.001 0.000 0.981 201 E CA 1.202 57.613 56.400 0.018 0.000 0.830 201 E CB 0.049 29.757 29.700 0.013 0.000 0.775 201 E HN 0.537 nan 8.360 nan 0.000 0.470 202 S N 0.020 115.719 115.700 -0.002 0.000 2.400 202 S HA -0.127 4.446 4.470 0.172 0.000 0.232 202 S C 1.890 176.450 174.600 -0.067 0.000 1.025 202 S CA 1.043 59.221 58.200 -0.037 0.000 0.993 202 S CB -0.588 62.582 63.200 -0.049 0.000 0.808 202 S HN 0.395 nan 8.310 nan 0.000 0.478 203 G N 1.018 109.786 108.800 -0.053 0.000 2.168 203 G HA2 -0.400 3.663 3.960 0.172 0.000 0.257 203 G HA3 -0.400 3.663 3.960 0.172 0.000 0.257 203 G C 0.567 175.380 174.900 -0.145 0.000 0.997 203 G CA 0.732 45.790 45.100 -0.071 0.000 0.708 203 G HN 0.671 nan 8.290 nan 0.000 0.520 204 Q N -1.374 118.276 119.800 -0.250 0.000 2.224 204 Q HA 0.065 4.508 4.340 0.172 0.000 0.203 204 Q C 0.306 175.948 176.000 -0.597 0.000 0.970 204 Q CA 0.896 56.393 55.803 -0.510 0.000 0.865 204 Q CB 0.044 28.308 28.738 -0.790 0.000 0.922 204 Q HN 0.715 nan 8.270 nan 0.000 0.445 205 Y N -0.705 119.541 120.300 -0.090 0.000 2.536 205 Y HA 0.435 5.090 4.550 0.174 0.000 0.347 205 Y C -0.330 175.426 175.900 -0.239 0.000 1.000 205 Y CA -1.427 56.577 58.100 -0.160 0.000 1.051 205 Y CB 1.242 39.642 38.460 -0.099 0.000 1.259 205 Y HN -0.200 nan 8.280 nan 0.000 0.468 206 R N 1.377 121.711 120.500 -0.277 0.000 2.643 206 R HA 0.444 4.888 4.340 0.172 0.000 0.270 206 R C -0.512 175.612 176.300 -0.293 0.000 1.061 206 R CA 0.094 55.919 56.100 -0.458 0.000 1.107 206 R CB 0.580 30.250 30.300 -1.050 0.000 0.999 206 R HN 0.792 nan 8.270 nan 0.000 0.460 207 S N 1.114 116.743 115.700 -0.118 0.000 2.547 207 S HA 0.302 4.875 4.470 0.172 0.000 0.270 207 S C -0.136 174.396 174.600 -0.114 0.000 1.150 207 S CA -1.017 57.160 58.200 -0.039 0.000 0.850 207 S CB 1.169 64.366 63.200 -0.005 0.000 1.118 207 S HN 0.505 nan 8.310 nan 0.000 0.461 208 L N 0.475 121.528 121.223 -0.283 0.000 2.575 208 L HA 0.519 4.962 4.340 0.172 0.000 0.228 208 L C 0.209 176.864 176.870 -0.357 0.000 1.075 208 L CA 0.348 54.961 54.840 -0.377 0.000 0.867 208 L CB 0.180 41.829 42.059 -0.684 0.000 1.097 208 L HN 0.764 nan 8.230 nan 0.000 0.485 209 D N -2.187 117.951 120.400 -0.436 0.000 2.725 209 D HA 0.033 4.777 4.640 0.172 0.000 0.292 209 D C -0.062 176.013 176.300 -0.374 0.000 1.288 209 D CA -0.545 53.187 54.000 -0.447 0.000 0.784 209 D CB 0.471 40.789 40.800 -0.803 0.000 1.308 209 D HN 0.023 nan 8.370 nan 0.000 0.429 210 W N 1.056 122.314 121.300 -0.071 0.000 2.392 210 W HA -0.029 4.735 4.660 0.174 0.000 0.279 210 W C 1.205 177.788 176.519 0.106 0.000 1.225 210 W CA 0.577 57.956 57.345 0.056 0.000 1.233 210 W CB -0.898 28.642 29.460 0.134 0.000 1.122 210 W HN 0.521 nan 8.180 nan 0.000 0.561 211 W N -1.372 119.587 121.300 -0.569 0.000 3.290 211 W HA 0.321 5.082 4.660 0.169 0.000 0.287 211 W C -0.275 176.175 176.519 -0.116 0.000 1.288 211 W CA -0.720 56.339 57.345 -0.476 0.000 1.725 211 W CB -1.524 27.328 29.460 -1.013 0.000 1.103 211 W HN -0.130 nan 8.180 nan 0.000 0.670 212 F N 2.292 121.859 119.950 -0.638 0.000 2.660 212 F HA 0.450 5.082 4.527 0.175 0.000 0.352 212 F C -0.852 174.833 175.800 -0.192 0.000 1.257 212 F CA -0.472 57.247 58.000 -0.469 0.000 1.200 212 F CB 0.122 38.558 39.000 -0.940 0.000 1.473 212 F HN -0.339 nan 8.300 nan 0.000 0.561 213 C N 4.207 123.654 119.300 0.245 0.000 2.435 213 C HA 0.633 5.196 4.460 0.172 0.000 0.333 213 C C -0.740 174.397 174.990 0.244 0.000 1.202 213 C CA -0.440 58.678 59.018 0.168 0.000 1.830 213 C CB 1.088 28.811 27.740 -0.029 0.000 2.326 213 C HN 0.876 nan 8.230 nan 0.000 0.507 214 W N 2.224 123.529 121.300 0.008 0.000 3.074 214 W HA 0.677 5.443 4.660 0.176 0.000 0.332 214 W C -1.672 174.901 176.519 0.090 0.000 1.253 214 W CA -0.805 56.557 57.345 0.028 0.000 1.180 214 W CB 0.898 30.439 29.460 0.135 0.000 1.445 214 W HN 0.722 nan 8.180 nan 0.000 0.573 215 D N -0.449 120.101 120.400 0.251 0.000 2.825 215 D HA 0.433 5.176 4.640 0.172 0.000 0.327 215 D C -0.770 175.696 176.300 0.278 0.000 1.277 215 D CA -0.447 53.608 54.000 0.092 0.000 0.950 215 D CB 1.185 42.076 40.800 0.153 0.000 1.438 215 D HN 0.289 nan 8.370 nan 0.000 0.526 216 T N -2.313 112.351 114.554 0.182 0.000 3.390 216 T HA 0.466 4.919 4.350 0.172 0.000 0.351 216 T C -1.992 172.804 174.700 0.160 0.000 1.759 216 T CA -0.956 61.281 62.100 0.228 0.000 1.561 216 T CB 0.762 69.763 68.868 0.222 0.000 1.011 216 T HN 0.248 nan 8.240 nan 0.000 0.689 217 P HA 0.315 nan 4.420 nan 0.000 0.239 217 P C 0.649 178.012 177.300 0.106 0.000 1.188 217 P CA -0.076 63.089 63.100 0.108 0.000 0.794 217 P CB 0.002 31.759 31.700 0.095 0.000 0.937 218 A N 1.218 124.126 122.820 0.146 0.000 2.477 218 A HA 0.387 4.810 4.320 0.172 0.000 0.246 218 A C 0.878 178.541 177.584 0.131 0.000 1.078 218 A CA -0.062 52.072 52.037 0.161 0.000 0.770 218 A CB -0.204 18.977 19.000 0.302 0.000 1.011 218 A HN 0.337 nan 8.150 nan 0.000 0.494 219 S N 1.969 117.727 115.700 0.097 0.000 2.600 219 S HA 0.189 4.762 4.470 0.172 0.000 0.265 219 S C 1.190 175.826 174.600 0.059 0.000 1.325 219 S CA 0.158 58.398 58.200 0.066 0.000 1.002 219 S CB 0.664 63.891 63.200 0.045 0.000 0.921 219 S HN 0.814 nan 8.310 nan 0.000 0.554 220 R N 0.447 120.965 120.500 0.031 0.000 2.105 220 R HA -0.138 4.305 4.340 0.172 0.000 0.239 220 R C 1.137 177.430 176.300 -0.012 0.000 1.135 220 R CA 2.032 58.135 56.100 0.005 0.000 0.967 220 R CB -0.515 29.782 30.300 -0.005 0.000 0.861 220 R HN 0.766 nan 8.270 nan 0.000 0.442 221 D N 0.459 120.856 120.400 -0.005 0.000 2.117 221 D HA -0.152 4.591 4.640 0.172 0.000 0.197 221 D C 1.402 177.688 176.300 -0.023 0.000 0.987 221 D CA 1.201 55.188 54.000 -0.021 0.000 0.829 221 D CB -0.319 40.474 40.800 -0.012 0.000 0.961 221 D HN 0.262 nan 8.370 nan 0.000 0.460 222 D N 0.330 120.745 120.400 0.024 0.000 2.097 222 D HA -0.095 4.648 4.640 0.172 0.000 0.195 222 D C 2.367 178.721 176.300 0.090 0.000 0.989 222 D CA 0.410 54.455 54.000 0.074 0.000 0.827 222 D CB -0.288 40.593 40.800 0.134 0.000 0.966 222 D HN 0.047 nan 8.370 nan 0.000 0.456 223 V N 1.428 121.376 119.914 0.057 0.000 2.255 223 V HA -0.232 3.991 4.120 0.172 0.000 0.247 223 V C 2.296 178.252 176.094 -0.229 0.000 1.051 223 V CA 1.751 63.974 62.300 -0.129 0.000 1.018 223 V CB -0.453 31.300 31.823 -0.117 0.000 0.641 223 V HN 0.222 nan 8.190 nan 0.000 0.445 224 E N -0.605 119.499 120.200 -0.160 0.000 2.150 224 E HA -0.184 4.269 4.350 0.172 0.000 0.193 224 E C 2.298 178.751 176.600 -0.245 0.000 0.985 224 E CA 0.859 57.150 56.400 -0.182 0.000 0.814 224 E CB -0.112 29.513 29.700 -0.125 0.000 0.752 224 E HN 0.565 nan 8.360 nan 0.000 0.466 225 E N 0.736 120.786 120.200 -0.249 0.000 2.077 225 E HA -0.174 4.279 4.350 0.172 0.000 0.193 225 E C 2.077 178.208 176.600 -0.781 0.000 0.989 225 E CA 1.071 57.219 56.400 -0.421 0.000 0.800 225 E CB -0.196 29.336 29.700 -0.280 0.000 0.746 225 E HN 0.226 nan 8.360 nan 0.000 0.452 226 A N 1.248 123.788 122.820 -0.466 0.000 1.898 226 A HA -0.174 4.249 4.320 0.172 0.000 0.216 226 A C 2.216 179.603 177.584 -0.328 0.000 1.181 226 A CA 1.622 53.456 52.037 -0.338 0.000 0.620 226 A CB -0.467 18.559 19.000 0.043 0.000 0.819 226 A HN 0.118 nan 8.150 nan 0.000 0.442 227 R N -0.468 119.832 120.500 -0.333 0.000 2.115 227 R HA -0.111 4.333 4.340 0.172 0.000 0.230 227 R C 2.389 178.566 176.300 -0.205 0.000 1.111 227 R CA 1.400 57.351 56.100 -0.248 0.000 0.976 227 R CB -0.254 29.899 30.300 -0.246 0.000 0.870 227 R HN 0.572 nan 8.270 nan 0.000 0.445 228 R N -0.402 119.926 120.500 -0.286 0.000 2.105 228 R HA -0.191 4.253 4.340 0.172 0.000 0.239 228 R C 1.689 177.919 176.300 -0.116 0.000 1.135 228 R CA 1.860 57.827 56.100 -0.221 0.000 0.967 228 R CB -0.407 29.728 30.300 -0.275 0.000 0.861 228 R HN 0.386 nan 8.270 nan 0.000 0.442 229 Y N 0.604 120.856 120.300 -0.080 0.000 2.128 229 Y HA -0.255 4.402 4.550 0.177 0.000 0.284 229 Y C 2.339 178.197 175.900 -0.070 0.000 1.154 229 Y CA 0.954 59.003 58.100 -0.084 0.000 1.149 229 Y CB -0.201 38.204 38.460 -0.091 0.000 0.976 229 Y HN 0.050 nan 8.280 nan 0.000 0.505 230 L N -0.185 121.089 121.223 0.085 0.000 2.093 230 L HA -0.200 4.243 4.340 0.172 0.000 0.208 230 L C 2.633 179.503 176.870 -0.001 0.000 1.085 230 L CA 1.216 56.074 54.840 0.028 0.000 0.755 230 L CB -0.495 41.563 42.059 -0.001 0.000 0.904 230 L HN 0.177 nan 8.230 nan 0.000 0.435 231 R N 0.608 121.094 120.500 -0.023 0.000 2.081 231 R HA -0.208 4.235 4.340 0.172 0.000 0.235 231 R C 2.489 178.781 176.300 -0.013 0.000 1.131 231 R CA 1.568 57.650 56.100 -0.029 0.000 0.960 231 R CB -0.166 30.104 30.300 -0.049 0.000 0.856 231 R HN 0.196 nan 8.270 nan 0.000 0.436 232 R N -0.087 120.413 120.500 0.000 0.000 2.096 232 R HA -0.083 4.360 4.340 0.172 0.000 0.235 232 R C 2.030 178.332 176.300 0.003 0.000 1.127 232 R CA 1.434 57.539 56.100 0.008 0.000 0.968 232 R CB -0.260 30.056 30.300 0.025 0.000 0.861 232 R HN 0.325 nan 8.270 nan 0.000 0.440 233 A N 0.388 123.211 122.820 0.005 0.000 1.969 233 A HA -0.036 4.387 4.320 0.172 0.000 0.218 233 A C 2.173 179.754 177.584 -0.004 0.000 1.169 233 A CA 1.529 53.563 52.037 -0.006 0.000 0.635 233 A CB -0.467 18.531 19.000 -0.004 0.000 0.810 233 A HN 0.507 nan 8.150 nan 0.000 0.445 234 A N -0.794 122.024 122.820 -0.004 0.000 2.178 234 A HA 0.170 4.593 4.320 0.172 0.000 0.211 234 A C 0.950 178.532 177.584 -0.004 0.000 1.157 234 A CA 0.419 52.453 52.037 -0.004 0.000 0.780 234 A CB -0.179 18.816 19.000 -0.009 0.000 0.828 234 A HN 0.578 nan 8.150 nan 0.000 0.476 235 E N 1.024 121.222 120.200 -0.003 0.000 2.289 235 E HA 0.234 4.688 4.350 0.172 0.000 0.278 235 E C -0.136 176.466 176.600 0.003 0.000 1.032 235 E CA -0.528 55.871 56.400 -0.001 0.000 0.854 235 E CB 0.455 30.153 29.700 -0.003 0.000 1.046 235 E HN 0.294 nan 8.360 nan 0.000 0.409 236 K N 5.546 125.949 120.400 0.006 0.000 2.379 236 K HA 0.179 4.603 4.320 0.172 0.000 0.284 236 K C -2.226 174.382 176.600 0.014 0.000 1.044 236 K CA -1.440 54.854 56.287 0.012 0.000 0.974 236 K CB 0.462 32.969 32.500 0.012 0.000 0.962 236 K HN 0.286 nan 8.250 nan 0.000 0.474 237 P HA -0.026 nan 4.420 nan 0.000 0.265 237 P C -0.299 177.014 177.300 0.023 0.000 1.193 237 P CA -0.038 63.076 63.100 0.023 0.000 0.765 237 P CB 1.182 32.903 31.700 0.035 0.000 0.823 238 A N 3.488 126.318 122.820 0.017 0.000 1.898 238 A HA -0.107 4.317 4.320 0.172 0.000 0.216 238 A C 0.992 178.584 177.584 0.013 0.000 1.181 238 A CA 1.516 53.561 52.037 0.012 0.000 0.620 238 A CB -0.435 18.570 19.000 0.007 0.000 0.819 238 A HN 0.547 nan 8.150 nan 0.000 0.442 239 K N -0.784 119.625 120.400 0.015 0.000 2.422 239 K HA 0.638 5.062 4.320 0.172 0.000 0.251 239 K C -1.404 175.212 176.600 0.027 0.000 0.933 239 K CA -0.543 55.749 56.287 0.009 0.000 0.798 239 K CB 1.313 33.810 32.500 -0.005 0.000 1.238 239 K HN 0.221 nan 8.250 nan 0.000 0.428 240 L N 5.860 127.102 121.223 0.032 0.000 2.307 240 L HA 0.314 4.757 4.340 0.172 0.000 0.282 240 L C 1.077 177.976 176.870 0.048 0.000 1.051 240 L CA -0.618 54.276 54.840 0.090 0.000 0.804 240 L CB 1.145 43.340 42.059 0.226 0.000 1.197 240 L HN 0.735 nan 8.230 nan 0.000 0.431 241 L N 2.168 123.447 121.223 0.094 0.000 2.191 241 L HA -0.242 4.201 4.340 0.172 0.000 0.212 241 L C 2.220 179.141 176.870 0.085 0.000 1.103 241 L CA 1.371 56.253 54.840 0.070 0.000 0.769 241 L CB -0.433 41.677 42.059 0.085 0.000 0.908 241 L HN 0.739 nan 8.230 nan 0.000 0.438 242 Y N 0.537 120.862 120.300 0.041 0.000 2.242 242 Y HA -0.035 4.618 4.550 0.172 0.000 0.291 242 Y C 1.326 177.246 175.900 0.034 0.000 1.137 242 Y CA 0.053 58.182 58.100 0.047 0.000 1.181 242 Y CB -0.575 37.921 38.460 0.060 0.000 0.989 242 Y HN 0.122 nan 8.280 nan 0.000 0.527 243 E N 0.000 119.689 120.200 -0.851 0.000 2.725 243 E HA 0.000 4.453 4.350 0.172 0.000 0.291 243 E CA 0.000 55.985 56.400 -0.692 0.000 0.976 243 E CB 0.000 29.413 29.700 -0.479 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440