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 1wx0_1_D DATA FIRST_RESID 1 DATA SEQUENCE MELYLDTASL EEIREIAAWG VLSGVTTNPT LVAKAFAAKG EALTEEAFAA DATA SEQUENCE HLRAICETVG GPVSAEVTAL EAEAMVAEGR RLAAIHPNIV VKLPTTEEGL DATA SEQUENCE KACKRLSAEG IKVNMTLIFS ANQALLAARA GASYVSPFLG RVDDISWDGG DATA SEQUENCE ELLREIVEMI QVQDLPVKVI AASIRHPRHV TEAALLGADI ATMPHAVFKQ DATA SEQUENCE LLKHPLTDIG L 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 E N 4.283 124.500 120.200 0.030 0.000 2.331 2 E HA 0.512 4.862 4.350 -0.000 0.000 0.272 2 E C -1.229 175.434 176.600 0.104 0.000 1.036 2 E CA -0.401 56.057 56.400 0.096 0.000 0.864 2 E CB 1.251 31.044 29.700 0.154 0.000 1.035 2 E HN 0.516 nan 8.360 nan 0.000 0.408 3 L N 3.280 124.634 121.223 0.218 0.000 2.322 3 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 3 L C -0.883 176.304 176.870 0.529 0.000 1.014 3 L CA -0.873 54.121 54.840 0.257 0.000 0.815 3 L CB 0.397 42.583 42.059 0.212 0.000 1.247 3 L HN 0.441 nan 8.230 nan 0.000 0.421 4 Y N 2.633 123.015 120.300 0.137 0.000 2.509 4 Y HA 0.569 5.119 4.550 -0.000 0.000 0.341 4 Y C -0.156 175.858 175.900 0.190 0.000 1.038 4 Y CA -1.140 57.022 58.100 0.103 0.000 1.089 4 Y CB 2.002 40.449 38.460 -0.022 0.000 1.241 4 Y HN 0.355 nan 8.280 nan 0.000 0.468 5 L N 2.544 123.891 121.223 0.206 0.000 2.307 5 L HA 0.316 4.656 4.340 -0.000 0.000 0.284 5 L C -0.178 176.732 176.870 0.066 0.000 1.023 5 L CA -0.496 54.418 54.840 0.123 0.000 0.810 5 L CB 1.169 43.194 42.059 -0.058 0.000 1.231 5 L HN 0.609 nan 8.230 nan 0.000 0.423 6 D N 2.914 123.354 120.400 0.067 0.000 2.557 6 D HA 0.198 4.838 4.640 -0.000 0.000 0.236 6 D C -0.538 175.772 176.300 0.016 0.000 1.154 6 D CA 0.256 54.272 54.000 0.027 0.000 0.985 6 D CB 0.732 41.536 40.800 0.007 0.000 1.010 6 D HN 0.501 nan 8.370 nan 0.000 0.516 7 T N -0.085 114.461 114.554 -0.014 0.000 2.665 7 T HA 0.597 4.947 4.350 -0.000 0.000 0.303 7 T C -0.778 173.883 174.700 -0.064 0.000 1.334 7 T CA 0.139 62.222 62.100 -0.028 0.000 1.011 7 T CB 1.357 70.201 68.868 -0.040 0.000 1.573 7 T HN 0.056 nan 8.240 nan 0.000 0.492 8 A N 0.643 123.422 122.820 -0.067 0.000 2.653 8 A HA 0.530 4.850 4.320 -0.000 0.000 0.248 8 A C 0.621 178.153 177.584 -0.087 0.000 1.211 8 A CA 0.458 52.433 52.037 -0.104 0.000 0.991 8 A CB 0.059 19.051 19.000 -0.014 0.000 1.252 8 A HN 0.792 nan 8.150 nan 0.000 0.593 9 S N 0.694 116.340 115.700 -0.089 0.000 2.455 9 S HA 0.381 4.851 4.470 -0.000 0.000 0.278 9 S C 1.047 175.569 174.600 -0.131 0.000 1.216 9 S CA -0.502 57.640 58.200 -0.096 0.000 1.055 9 S CB -0.130 62.990 63.200 -0.133 0.000 0.939 9 S HN 0.379 nan 8.310 nan 0.000 0.494 10 L N 4.081 125.249 121.223 -0.092 0.000 2.275 10 L HA -0.031 4.309 4.340 -0.000 0.000 0.215 10 L C 2.619 179.411 176.870 -0.130 0.000 1.119 10 L CA 1.111 55.882 54.840 -0.115 0.000 0.790 10 L CB -0.333 41.692 42.059 -0.057 0.000 0.919 10 L HN 0.747 nan 8.230 nan 0.000 0.443 11 E N 0.613 120.735 120.200 -0.130 0.000 2.031 11 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 11 E C 1.976 178.453 176.600 -0.206 0.000 0.994 11 E CA 1.422 57.734 56.400 -0.145 0.000 0.800 11 E CB 0.114 29.730 29.700 -0.140 0.000 0.752 11 E HN 0.501 nan 8.360 nan 0.000 0.447 12 E N 0.279 120.315 120.200 -0.273 0.000 2.072 12 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 12 E C 2.254 178.700 176.600 -0.257 0.000 0.985 12 E CA 1.091 57.262 56.400 -0.381 0.000 0.801 12 E CB -0.096 29.336 29.700 -0.447 0.000 0.750 12 E HN 0.364 nan 8.360 nan 0.000 0.452 13 I N 0.681 121.113 120.570 -0.230 0.000 2.208 13 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 13 I C 2.623 178.589 176.117 -0.252 0.000 1.097 13 I CA 1.045 62.198 61.300 -0.245 0.000 1.363 13 I CB -0.184 37.684 38.000 -0.220 0.000 1.051 13 I HN 0.001 nan 8.210 nan 0.000 0.413 14 R N 0.818 121.195 120.500 -0.204 0.000 2.073 14 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 14 R C 2.279 178.464 176.300 -0.191 0.000 1.134 14 R CA 1.642 57.641 56.100 -0.168 0.000 0.952 14 R CB -0.231 29.997 30.300 -0.121 0.000 0.850 14 R HN 0.354 nan 8.270 nan 0.000 0.433 15 E N -0.020 120.051 120.200 -0.215 0.000 2.038 15 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 15 E C 1.614 177.870 176.600 -0.574 0.000 1.000 15 E CA 1.482 57.739 56.400 -0.239 0.000 0.803 15 E CB 0.043 29.657 29.700 -0.144 0.000 0.750 15 E HN 0.228 nan 8.360 nan 0.000 0.448 16 I N 1.075 121.186 120.570 -0.764 0.000 2.439 16 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 16 I C 2.551 178.299 176.117 -0.615 0.000 1.139 16 I CA 1.101 61.705 61.300 -1.161 0.000 1.438 16 I CB -1.673 35.581 38.000 -1.243 0.000 1.085 16 I HN 0.136 nan 8.210 nan 0.000 0.427 17 A N 1.101 123.693 122.820 -0.380 0.000 1.972 17 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 17 A C 2.504 180.040 177.584 -0.081 0.000 1.169 17 A CA 1.723 53.640 52.037 -0.199 0.000 0.635 17 A CB -0.612 18.286 19.000 -0.170 0.000 0.810 17 A HN 0.401 nan 8.150 nan 0.000 0.446 18 A N -1.730 121.053 122.820 -0.061 0.000 2.067 18 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 18 A C 1.717 179.444 177.584 0.239 0.000 1.158 18 A CA 1.077 53.159 52.037 0.075 0.000 0.661 18 A CB -0.688 18.367 19.000 0.092 0.000 0.801 18 A HN 0.720 nan 8.150 nan 0.000 0.452 19 W N -0.860 120.418 121.300 -0.037 0.000 2.519 19 W HA 0.251 4.911 4.660 -0.000 0.000 0.266 19 W C 1.798 178.318 176.519 0.001 0.000 1.253 19 W CA 0.609 57.947 57.345 -0.011 0.000 1.274 19 W CB -0.906 28.551 29.460 -0.004 0.000 1.114 19 W HN 0.608 nan 8.180 nan 0.000 0.596 20 G N -0.260 108.663 108.800 0.205 0.000 2.157 20 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.248 20 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.248 20 G C 0.662 175.643 174.900 0.135 0.000 0.979 20 G CA 0.579 45.753 45.100 0.124 0.000 0.650 20 G HN 0.601 nan 8.290 nan 0.000 0.529 21 V N -2.584 117.444 119.914 0.189 0.000 3.578 21 V HA 0.682 4.802 4.120 -0.000 0.000 0.290 21 V C 0.932 177.142 176.094 0.194 0.000 1.376 21 V CA 0.232 62.668 62.300 0.226 0.000 1.083 21 V CB 0.521 32.578 31.823 0.391 0.000 0.911 21 V HN 0.473 nan 8.190 nan 0.000 0.433 22 L N 1.402 122.659 121.223 0.057 0.000 2.313 22 L HA 0.513 4.853 4.340 -0.000 0.000 0.282 22 L C 1.166 178.025 176.870 -0.017 0.000 1.092 22 L CA 0.835 55.668 54.840 -0.013 0.000 0.831 22 L CB 1.216 43.164 42.059 -0.185 0.000 1.159 22 L HN 0.187 nan 8.230 nan 0.000 0.442 23 S N 2.312 118.025 115.700 0.021 0.000 2.502 23 S HA 0.565 5.035 4.470 -0.000 0.000 0.215 23 S C 0.430 174.798 174.600 -0.387 0.000 1.009 23 S CA 0.329 58.516 58.200 -0.022 0.000 0.908 23 S CB 0.427 63.755 63.200 0.215 0.000 0.801 23 S HN 0.905 nan 8.310 nan 0.000 0.505 24 G N 0.109 108.432 108.800 -0.795 0.000 2.441 24 G HA2 0.516 4.476 3.960 -0.000 0.000 0.294 24 G HA3 0.516 4.476 3.960 -0.000 0.000 0.294 24 G C -2.089 172.231 174.900 -0.967 0.000 1.393 24 G CA -0.462 43.808 45.100 -1.384 0.000 0.796 24 G HN 0.061 nan 8.290 nan 0.000 0.494 25 V N 0.245 119.754 119.914 -0.675 0.000 2.888 25 V HA 0.797 4.917 4.120 -0.000 0.000 0.309 25 V C -0.164 175.858 176.094 -0.120 0.000 1.114 25 V CA -0.336 61.798 62.300 -0.276 0.000 0.940 25 V CB 2.189 33.863 31.823 -0.249 0.000 1.021 25 V HN 1.335 nan 8.190 nan 0.000 0.426 26 T N -0.201 114.348 114.554 -0.009 0.000 2.824 26 T HA 0.823 5.173 4.350 -0.000 0.000 0.282 26 T C -0.311 174.385 174.700 -0.008 0.000 0.993 26 T CA -0.473 61.633 62.100 0.011 0.000 0.967 26 T CB 1.724 70.614 68.868 0.037 0.000 0.960 26 T HN 0.934 nan 8.240 nan 0.000 0.441 27 T N 0.129 114.684 114.554 0.001 0.000 2.907 27 T HA 0.827 5.177 4.350 -0.000 0.000 0.290 27 T C -0.925 173.818 174.700 0.072 0.000 1.066 27 T CA -0.974 61.141 62.100 0.025 0.000 1.012 27 T CB 1.698 70.572 68.868 0.010 0.000 1.184 27 T HN 0.964 nan 8.240 nan 0.000 0.522 28 N N -1.033 117.725 118.700 0.098 0.000 2.494 28 N HA 0.517 5.257 4.740 -0.000 0.000 0.270 28 N C -2.780 172.812 175.510 0.136 0.000 1.285 28 N CA -1.968 51.150 53.050 0.114 0.000 0.812 28 N CB 1.053 39.600 38.487 0.100 0.000 1.557 28 N HN 0.225 nan 8.380 nan 0.000 0.487 29 P HA -0.201 nan 4.420 nan 0.000 0.216 29 P C 0.820 178.187 177.300 0.111 0.000 1.157 29 P CA 2.279 65.438 63.100 0.099 0.000 0.880 29 P CB -0.002 31.716 31.700 0.030 0.000 0.791 30 T N -0.306 114.301 114.554 0.089 0.000 2.652 30 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 30 T C 1.788 176.546 174.700 0.097 0.000 1.039 30 T CA 1.257 63.407 62.100 0.084 0.000 1.153 30 T CB -1.084 67.826 68.868 0.071 0.000 0.863 30 T HN 0.068 nan 8.240 nan 0.000 0.428 31 L N 0.761 122.041 121.223 0.095 0.000 2.079 31 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 31 L C 2.697 179.634 176.870 0.111 0.000 1.081 31 L CA 0.899 55.789 54.840 0.082 0.000 0.752 31 L CB -0.722 41.374 42.059 0.062 0.000 0.896 31 L HN 0.161 nan 8.230 nan 0.000 0.433 32 V N -0.102 119.918 119.914 0.176 0.000 2.358 32 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 32 V C 2.735 179.030 176.094 0.336 0.000 1.047 32 V CA 1.743 64.215 62.300 0.285 0.000 1.035 32 V CB -0.934 31.170 31.823 0.468 0.000 0.658 32 V HN 0.477 nan 8.190 nan 0.000 0.452 33 A N -0.351 122.628 122.820 0.265 0.000 1.877 33 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 33 A C 2.328 180.020 177.584 0.181 0.000 1.186 33 A CA 2.025 54.204 52.037 0.236 0.000 0.620 33 A CB -0.512 18.567 19.000 0.132 0.000 0.822 33 A HN 0.481 nan 8.150 nan 0.000 0.443 34 K N -0.526 119.944 120.400 0.116 0.000 2.113 34 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 34 K C 2.265 178.893 176.600 0.046 0.000 1.047 34 K CA 1.210 57.540 56.287 0.071 0.000 0.928 34 K CB -0.309 32.222 32.500 0.051 0.000 0.716 34 K HN 0.475 nan 8.250 nan 0.000 0.446 35 A N 0.489 123.324 122.820 0.026 0.000 1.873 35 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 35 A C 1.811 179.302 177.584 -0.155 0.000 1.186 35 A CA 1.215 53.203 52.037 -0.082 0.000 0.616 35 A CB -0.656 18.286 19.000 -0.097 0.000 0.823 35 A HN 0.229 nan 8.150 nan 0.000 0.442 36 F N 0.139 120.070 119.950 -0.031 0.000 2.546 36 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 36 F C 2.517 178.294 175.800 -0.038 0.000 1.120 36 F CA 0.511 58.473 58.000 -0.064 0.000 1.456 36 F CB -0.235 38.744 39.000 -0.035 0.000 1.088 36 F HN 0.274 nan 8.300 nan 0.000 0.572 37 A N -0.242 122.657 122.820 0.132 0.000 1.930 37 A HA 0.121 4.441 4.320 -0.000 0.000 0.215 37 A C 2.395 180.001 177.584 0.037 0.000 1.176 37 A CA 1.027 53.111 52.037 0.078 0.000 0.632 37 A CB -1.063 17.973 19.000 0.060 0.000 0.819 37 A HN 0.221 nan 8.150 nan 0.000 0.445 38 A N -1.394 121.431 122.820 0.009 0.000 2.139 38 A HA -0.043 4.277 4.320 -0.000 0.000 0.221 38 A C 1.376 178.952 177.584 -0.014 0.000 1.159 38 A CA 1.440 53.468 52.037 -0.015 0.000 0.662 38 A CB -0.141 18.832 19.000 -0.045 0.000 0.796 38 A HN 0.304 nan 8.150 nan 0.000 0.463 39 K N -1.840 118.561 120.400 0.001 0.000 2.444 39 K HA 0.441 4.761 4.320 -0.000 0.000 0.252 39 K C 0.189 176.812 176.600 0.038 0.000 0.993 39 K CA -0.011 56.281 56.287 0.008 0.000 0.847 39 K CB 1.733 34.227 32.500 -0.010 0.000 1.340 39 K HN 0.006 nan 8.250 nan 0.000 0.446 40 G N 2.127 110.943 108.800 0.027 0.000 3.392 40 G HA2 0.070 4.030 3.960 -0.000 0.000 0.247 40 G HA3 0.070 4.030 3.960 -0.000 0.000 0.247 40 G C -0.266 174.656 174.900 0.037 0.000 1.161 40 G CA 0.170 45.287 45.100 0.028 0.000 1.739 40 G HN 0.476 nan 8.290 nan 0.000 0.619 41 E N -0.203 120.041 120.200 0.073 0.000 2.212 41 E HA 0.577 4.927 4.350 -0.000 0.000 0.268 41 E C -0.370 176.250 176.600 0.033 0.000 0.902 41 E CA -0.810 55.639 56.400 0.081 0.000 0.779 41 E CB 2.132 31.940 29.700 0.181 0.000 1.172 41 E HN 0.198 nan 8.360 nan 0.000 0.409 42 A N 2.984 125.758 122.820 -0.076 0.000 2.301 42 A HA 0.328 4.648 4.320 -0.000 0.000 0.312 42 A C -0.250 177.086 177.584 -0.413 0.000 1.182 42 A CA -0.580 51.356 52.037 -0.167 0.000 0.826 42 A CB 0.424 19.358 19.000 -0.110 0.000 1.134 42 A HN 0.723 nan 8.150 nan 0.000 0.501 43 L N 3.848 124.743 121.223 -0.546 0.000 2.536 43 L HA 0.194 4.534 4.340 -0.000 0.000 0.282 43 L C 0.752 177.386 176.870 -0.394 0.000 1.174 43 L CA -0.138 54.212 54.840 -0.818 0.000 0.989 43 L CB -0.383 41.331 42.059 -0.574 0.000 1.311 43 L HN 0.922 nan 8.230 nan 0.000 0.455 44 T N -1.136 113.230 114.554 -0.314 0.000 2.918 44 T HA 0.143 4.493 4.350 -0.000 0.000 0.283 44 T C 0.948 175.616 174.700 -0.053 0.000 1.001 44 T CA -0.619 61.396 62.100 -0.142 0.000 1.041 44 T CB 1.714 70.526 68.868 -0.092 0.000 1.028 44 T HN 0.626 nan 8.240 nan 0.000 0.511 45 E N 0.322 120.513 120.200 -0.016 0.000 2.097 45 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 45 E C 1.836 178.523 176.600 0.146 0.000 1.000 45 E CA 1.671 58.108 56.400 0.061 0.000 0.804 45 E CB -0.030 29.686 29.700 0.028 0.000 0.740 45 E HN 0.889 nan 8.360 nan 0.000 0.454 46 E N -0.529 119.720 120.200 0.080 0.000 2.152 46 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 46 E C 1.827 178.490 176.600 0.105 0.000 0.983 46 E CA 0.801 57.251 56.400 0.084 0.000 0.818 46 E CB -0.062 29.665 29.700 0.045 0.000 0.758 46 E HN 0.327 nan 8.360 nan 0.000 0.467 47 A N 0.482 123.354 122.820 0.086 0.000 1.968 47 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 47 A C 1.876 179.646 177.584 0.311 0.000 1.169 47 A CA 0.741 52.853 52.037 0.126 0.000 0.638 47 A CB -0.676 18.301 19.000 -0.039 0.000 0.812 47 A HN 0.493 nan 8.150 nan 0.000 0.446 48 F N 1.320 121.338 119.950 0.113 0.000 2.102 48 F HA -0.061 4.466 4.527 0.000 0.000 0.298 48 F C 2.390 178.326 175.800 0.228 0.000 1.105 48 F CA 1.363 59.510 58.000 0.244 0.000 1.239 48 F CB -0.528 38.536 39.000 0.107 0.000 0.991 48 F HN 0.214 nan 8.300 nan 0.000 0.474 49 A N 0.216 123.061 122.820 0.042 0.000 2.015 49 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 49 A C 2.323 179.881 177.584 -0.043 0.000 1.163 49 A CA 1.433 53.413 52.037 -0.095 0.000 0.646 49 A CB -1.418 17.621 19.000 0.065 0.000 0.806 49 A HN 0.533 nan 8.150 nan 0.000 0.448 50 A N -1.325 121.529 122.820 0.057 0.000 1.930 50 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 50 A C 2.027 179.666 177.584 0.091 0.000 1.176 50 A CA 1.726 53.807 52.037 0.075 0.000 0.632 50 A CB -0.722 18.340 19.000 0.104 0.000 0.819 50 A HN 0.623 nan 8.150 nan 0.000 0.445 51 H N 0.208 119.273 119.070 -0.008 0.000 2.389 51 H HA 0.049 4.605 4.556 -0.000 0.000 0.299 51 H C 1.734 176.960 175.328 -0.170 0.000 1.081 51 H CA 1.634 57.631 56.048 -0.086 0.000 1.345 51 H CB -0.295 29.418 29.762 -0.082 0.000 1.393 51 H HN 0.358 nan 8.280 nan 0.000 0.520 52 L N -0.247 120.829 121.223 -0.246 0.000 2.083 52 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 52 L C 2.696 179.424 176.870 -0.237 0.000 1.083 52 L CA 1.345 55.984 54.840 -0.335 0.000 0.752 52 L CB -0.294 41.529 42.059 -0.393 0.000 0.899 52 L HN 0.275 nan 8.230 nan 0.000 0.433 53 R N -0.221 120.210 120.500 -0.115 0.000 2.092 53 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 53 R C 2.423 178.684 176.300 -0.064 0.000 1.119 53 R CA 1.225 57.318 56.100 -0.012 0.000 0.970 53 R CB -0.460 29.889 30.300 0.083 0.000 0.864 53 R HN 0.341 nan 8.270 nan 0.000 0.440 54 A N 1.663 124.439 122.820 -0.074 0.000 1.883 54 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 54 A C 2.185 179.672 177.584 -0.162 0.000 1.186 54 A CA 1.280 53.272 52.037 -0.076 0.000 0.624 54 A CB -0.550 18.440 19.000 -0.017 0.000 0.822 54 A HN 0.164 nan 8.150 nan 0.000 0.444 55 I N -0.503 119.907 120.570 -0.266 0.000 2.127 55 I HA -0.370 3.800 4.170 -0.000 0.000 0.241 55 I C 2.627 178.575 176.117 -0.282 0.000 1.075 55 I CA 1.461 62.579 61.300 -0.304 0.000 1.334 55 I CB -0.679 37.092 38.000 -0.382 0.000 1.040 55 I HN 0.402 nan 8.210 nan 0.000 0.405 56 C N 0.693 119.788 119.300 -0.342 0.000 2.398 56 C HA -0.158 4.302 4.460 -0.000 0.000 0.276 56 C C 2.760 177.563 174.990 -0.311 0.000 1.222 56 C CA 0.808 59.549 59.018 -0.460 0.000 1.746 56 C CB -1.037 26.108 27.740 -0.992 0.000 2.039 56 C HN 0.498 nan 8.230 nan 0.000 0.470 57 E N 0.313 120.401 120.200 -0.187 0.000 2.106 57 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 57 E C 2.198 178.745 176.600 -0.087 0.000 0.984 57 E CA 1.519 57.881 56.400 -0.063 0.000 0.806 57 E CB -0.742 28.956 29.700 -0.003 0.000 0.750 57 E HN 0.637 nan 8.360 nan 0.000 0.458 58 T N 0.982 115.463 114.554 -0.122 0.000 2.770 58 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 58 T C 2.158 176.776 174.700 -0.137 0.000 1.039 58 T CA 1.201 63.228 62.100 -0.121 0.000 1.142 58 T CB -0.102 68.682 68.868 -0.139 0.000 0.868 58 T HN -0.021 nan 8.240 nan 0.000 0.435 59 V N 0.484 120.292 119.914 -0.176 0.000 2.488 59 V HA 0.198 4.318 4.120 -0.000 0.000 0.246 59 V C 2.176 178.179 176.094 -0.151 0.000 1.046 59 V CA 1.108 63.295 62.300 -0.188 0.000 1.053 59 V CB -1.312 30.361 31.823 -0.250 0.000 0.679 59 V HN 0.681 nan 8.190 nan 0.000 0.458 60 G N -0.091 108.625 108.800 -0.141 0.000 2.176 60 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.252 60 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.252 60 G C 0.333 175.176 174.900 -0.095 0.000 1.024 60 G CA 0.493 45.538 45.100 -0.092 0.000 0.755 60 G HN 1.145 nan 8.290 nan 0.000 0.507 61 G N -1.434 107.275 108.800 -0.151 0.000 2.749 61 G HA2 0.779 4.739 3.960 -0.000 0.000 0.300 61 G HA3 0.779 4.739 3.960 -0.000 0.000 0.300 61 G C -3.143 171.641 174.900 -0.193 0.000 1.352 61 G CA -0.708 44.304 45.100 -0.147 0.000 0.789 61 G HN 0.137 nan 8.290 nan 0.000 0.509 62 P HA 0.335 nan 4.420 nan 0.000 0.265 62 P C -0.611 176.533 177.300 -0.259 0.000 1.193 62 P CA -0.047 62.963 63.100 -0.149 0.000 0.765 62 P CB 1.145 32.820 31.700 -0.042 0.000 0.823 63 V N 3.074 122.877 119.914 -0.186 0.000 2.577 63 V HA 0.248 4.368 4.120 -0.000 0.000 0.303 63 V C 0.044 176.076 176.094 -0.104 0.000 1.042 63 V CA -0.446 61.740 62.300 -0.190 0.000 0.872 63 V CB 2.037 33.722 31.823 -0.230 0.000 0.998 63 V HN 0.386 nan 8.190 nan 0.000 0.423 64 S N 3.411 119.069 115.700 -0.070 0.000 2.499 64 S HA 0.759 5.229 4.470 -0.000 0.000 0.279 64 S C 0.159 174.761 174.600 0.005 0.000 1.219 64 S CA -0.277 57.911 58.200 -0.019 0.000 1.062 64 S CB 1.299 64.495 63.200 -0.006 0.000 0.978 64 S HN 1.048 nan 8.310 nan 0.000 0.489 65 A N 3.045 125.888 122.820 0.039 0.000 2.331 65 A HA 0.573 4.893 4.320 -0.000 0.000 0.320 65 A C -0.376 177.276 177.584 0.114 0.000 1.138 65 A CA -0.721 51.372 52.037 0.094 0.000 0.790 65 A CB 0.767 19.829 19.000 0.104 0.000 1.206 65 A HN 0.765 nan 8.150 nan 0.000 0.470 66 E N 1.641 121.923 120.200 0.137 0.000 2.229 66 E HA 0.422 4.772 4.350 -0.000 0.000 0.283 66 E C -0.057 176.601 176.600 0.096 0.000 1.030 66 E CA -0.518 55.946 56.400 0.107 0.000 0.836 66 E CB 0.931 30.691 29.700 0.100 0.000 1.068 66 E HN 0.672 nan 8.360 nan 0.000 0.401 67 V N 2.285 122.242 119.914 0.072 0.000 2.649 67 V HA 0.234 4.354 4.120 -0.000 0.000 0.292 67 V C 0.511 176.623 176.094 0.030 0.000 1.055 67 V CA -0.159 62.172 62.300 0.052 0.000 1.023 67 V CB 1.567 33.418 31.823 0.047 0.000 0.992 67 V HN 0.762 nan 8.190 nan 0.000 0.480 68 T N 2.452 117.011 114.554 0.008 0.000 3.040 68 T HA 0.406 4.756 4.350 -0.000 0.000 0.250 68 T C 0.962 175.660 174.700 -0.003 0.000 1.058 68 T CA 0.612 62.709 62.100 -0.005 0.000 0.988 68 T CB 0.175 69.024 68.868 -0.031 0.000 0.993 68 T HN 1.203 nan 8.240 nan 0.000 0.519 69 A N 1.848 124.669 122.820 0.002 0.000 2.483 69 A HA 0.450 4.770 4.320 -0.000 0.000 0.238 69 A C 1.452 179.039 177.584 0.004 0.000 1.070 69 A CA -0.214 51.824 52.037 0.002 0.000 0.770 69 A CB 0.042 19.046 19.000 0.007 0.000 1.008 69 A HN 0.575 nan 8.150 nan 0.000 0.497 70 L N 0.078 121.302 121.223 0.001 0.000 2.357 70 L HA 0.269 4.609 4.340 -0.000 0.000 0.211 70 L C 0.843 177.714 176.870 0.003 0.000 1.075 70 L CA 0.259 55.099 54.840 0.001 0.000 0.830 70 L CB -0.516 41.542 42.059 -0.002 0.000 0.996 70 L HN 0.792 nan 8.230 nan 0.000 0.467 71 E N 0.745 120.947 120.200 0.003 0.000 2.242 71 E HA 0.529 4.879 4.350 -0.000 0.000 0.275 71 E C 0.935 177.539 176.600 0.006 0.000 1.002 71 E CA -0.068 56.334 56.400 0.003 0.000 0.841 71 E CB 1.989 31.690 29.700 0.002 0.000 1.109 71 E HN 0.075 nan 8.360 nan 0.000 0.394 72 A N 2.921 125.745 122.820 0.007 0.000 1.859 72 A HA -0.347 3.973 4.320 -0.000 0.000 0.218 72 A C 2.091 179.681 177.584 0.010 0.000 1.209 72 A CA 2.221 54.264 52.037 0.009 0.000 0.639 72 A CB -0.957 18.047 19.000 0.008 0.000 0.835 72 A HN 0.966 nan 8.150 nan 0.000 0.450 73 E N -0.438 119.767 120.200 0.008 0.000 2.086 73 E HA -0.224 4.126 4.350 -0.000 0.000 0.200 73 E C 2.108 178.714 176.600 0.010 0.000 1.012 73 E CA 1.443 57.848 56.400 0.009 0.000 0.812 73 E CB -0.298 29.406 29.700 0.006 0.000 0.743 73 E HN 0.566 nan 8.360 nan 0.000 0.453 74 A N 0.354 123.180 122.820 0.009 0.000 1.969 74 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 74 A C 2.135 179.727 177.584 0.013 0.000 1.169 74 A CA 1.368 53.410 52.037 0.009 0.000 0.635 74 A CB -0.383 18.620 19.000 0.005 0.000 0.810 74 A HN 0.297 nan 8.150 nan 0.000 0.445 75 M N -0.866 118.743 119.600 0.015 0.000 2.132 75 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 75 M C 2.046 178.361 176.300 0.026 0.000 1.065 75 M CA 1.287 56.600 55.300 0.021 0.000 1.122 75 M CB -0.406 32.206 32.600 0.021 0.000 1.365 75 M HN 0.223 nan 8.290 nan 0.000 0.411 76 V N 0.444 120.371 119.914 0.022 0.000 2.490 76 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 76 V C 2.578 178.687 176.094 0.026 0.000 1.061 76 V CA 1.928 64.242 62.300 0.024 0.000 1.064 76 V CB -1.171 30.663 31.823 0.019 0.000 0.670 76 V HN 0.504 nan 8.190 nan 0.000 0.461 77 A N -0.683 122.150 122.820 0.023 0.000 1.897 77 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 77 A C 2.270 179.872 177.584 0.031 0.000 1.181 77 A CA 1.623 53.674 52.037 0.024 0.000 0.620 77 A CB -0.377 18.634 19.000 0.018 0.000 0.821 77 A HN 0.562 nan 8.150 nan 0.000 0.443 78 E N -0.610 119.609 120.200 0.033 0.000 2.107 78 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 78 E C 2.049 178.684 176.600 0.058 0.000 0.982 78 E CA 0.758 57.184 56.400 0.043 0.000 0.809 78 E CB -0.297 29.424 29.700 0.036 0.000 0.756 78 E HN 0.546 nan 8.360 nan 0.000 0.459 79 G N 0.628 109.459 108.800 0.051 0.000 2.422 79 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 79 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 79 G C 1.580 176.513 174.900 0.055 0.000 1.146 79 G CA 0.484 45.618 45.100 0.057 0.000 0.769 79 G HN 0.143 nan 8.290 nan 0.000 0.547 80 R N -0.353 120.175 120.500 0.046 0.000 2.092 80 R HA 0.091 4.431 4.340 -0.000 0.000 0.231 80 R C 2.775 179.104 176.300 0.048 0.000 1.119 80 R CA 0.879 57.004 56.100 0.042 0.000 0.970 80 R CB -0.203 30.117 30.300 0.033 0.000 0.864 80 R HN 0.230 nan 8.270 nan 0.000 0.440 81 R N 0.414 120.947 120.500 0.055 0.000 2.066 81 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 81 R C 2.281 178.631 176.300 0.083 0.000 1.131 81 R CA 1.239 57.379 56.100 0.066 0.000 0.955 81 R CB -0.262 30.083 30.300 0.074 0.000 0.851 81 R HN 0.175 nan 8.270 nan 0.000 0.432 82 L N -0.220 121.062 121.223 0.097 0.000 2.017 82 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 82 L C 2.642 179.556 176.870 0.073 0.000 1.073 82 L CA 1.274 56.177 54.840 0.105 0.000 0.745 82 L CB -0.600 41.531 42.059 0.120 0.000 0.894 82 L HN 0.274 nan 8.230 nan 0.000 0.432 83 A N 0.117 122.977 122.820 0.066 0.000 1.940 83 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 83 A C 2.490 180.106 177.584 0.054 0.000 1.176 83 A CA 1.782 53.854 52.037 0.059 0.000 0.631 83 A CB -0.682 18.349 19.000 0.053 0.000 0.814 83 A HN 0.420 nan 8.150 nan 0.000 0.446 84 A N -0.146 122.702 122.820 0.047 0.000 2.015 84 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 84 A C 2.010 179.615 177.584 0.035 0.000 1.163 84 A CA 1.246 53.304 52.037 0.035 0.000 0.646 84 A CB -0.628 18.392 19.000 0.033 0.000 0.806 84 A HN 0.530 nan 8.150 nan 0.000 0.448 85 I N -1.662 118.938 120.570 0.051 0.000 2.208 85 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 85 I C 1.139 177.310 176.117 0.090 0.000 1.097 85 I CA 1.257 62.588 61.300 0.052 0.000 1.363 85 I CB -0.169 37.850 38.000 0.031 0.000 1.051 85 I HN 0.466 nan 8.210 nan 0.000 0.413 86 H N -0.470 118.586 119.070 -0.023 0.000 3.121 86 H HA 0.135 4.691 4.556 -0.000 0.000 0.337 86 H C -2.256 173.061 175.328 -0.018 0.000 1.198 86 H CA -1.201 54.831 56.048 -0.028 0.000 1.274 86 H CB 2.004 31.736 29.762 -0.050 0.000 1.954 86 H HN -0.280 nan 8.280 nan 0.000 0.531 87 P HA -0.085 nan 4.420 nan 0.000 0.225 87 P C 0.451 177.869 177.300 0.197 0.000 1.148 87 P CA 0.869 64.060 63.100 0.153 0.000 0.779 87 P CB 0.568 32.296 31.700 0.048 0.000 0.780 88 N N -0.318 118.561 118.700 0.299 0.000 2.446 88 N HA 0.078 4.818 4.740 -0.000 0.000 0.179 88 N C 0.917 176.421 175.510 -0.010 0.000 1.054 88 N CA 0.120 53.200 53.050 0.049 0.000 0.905 88 N CB -0.392 38.003 38.487 -0.154 0.000 0.973 88 N HN 0.249 nan 8.380 nan 0.000 0.448 89 I N 1.119 121.698 120.570 0.015 0.000 2.648 89 I HA -0.030 4.140 4.170 -0.000 0.000 0.284 89 I C -0.156 175.984 176.117 0.039 0.000 1.153 89 I CA 0.006 61.304 61.300 -0.003 0.000 1.426 89 I CB 0.664 38.670 38.000 0.010 0.000 1.381 89 I HN -0.268 nan 8.210 nan 0.000 0.571 90 V N 7.485 127.418 119.914 0.033 0.000 2.417 90 V HA 0.223 4.343 4.120 -0.000 0.000 0.291 90 V C 0.043 176.180 176.094 0.071 0.000 1.024 90 V CA -0.746 61.600 62.300 0.078 0.000 0.861 90 V CB 1.796 33.663 31.823 0.074 0.000 0.985 90 V HN 0.357 nan 8.190 nan 0.000 0.436 91 V N 5.035 125.001 119.914 0.087 0.000 2.455 91 V HA 0.231 4.351 4.120 -0.000 0.000 0.273 91 V C 0.322 176.467 176.094 0.084 0.000 1.045 91 V CA -0.369 61.979 62.300 0.081 0.000 0.976 91 V CB 0.950 32.817 31.823 0.074 0.000 0.993 91 V HN 0.815 nan 8.190 nan 0.000 0.475 92 K N 5.571 126.017 120.400 0.078 0.000 2.248 92 K HA 0.621 4.941 4.320 -0.000 0.000 0.281 92 K C -1.064 175.578 176.600 0.069 0.000 1.054 92 K CA -0.307 56.026 56.287 0.076 0.000 0.903 92 K CB 0.621 33.165 32.500 0.074 0.000 1.077 92 K HN 0.613 nan 8.250 nan 0.000 0.474 93 L N 6.573 127.834 121.223 0.064 0.000 2.362 93 L HA 0.562 4.902 4.340 -0.000 0.000 0.271 93 L C -2.147 174.747 176.870 0.040 0.000 1.002 93 L CA -2.500 52.370 54.840 0.049 0.000 0.818 93 L CB 2.055 44.141 42.059 0.043 0.000 1.298 93 L HN 0.626 nan 8.230 nan 0.000 0.420 94 P HA 0.055 nan 4.420 nan 0.000 0.275 94 P C -0.587 176.720 177.300 0.012 0.000 1.227 94 P CA -0.240 62.870 63.100 0.017 0.000 0.781 94 P CB 0.742 32.450 31.700 0.013 0.000 0.906 95 T N 2.901 117.457 114.554 0.002 0.000 2.987 95 T HA 0.338 4.688 4.350 -0.000 0.000 0.288 95 T C 0.642 175.346 174.700 0.007 0.000 0.981 95 T CA 0.068 62.170 62.100 0.004 0.000 1.031 95 T CB -0.767 68.097 68.868 -0.006 0.000 0.976 95 T HN 0.587 nan 8.240 nan 0.000 0.612 96 T N -0.435 114.124 114.554 0.007 0.000 2.696 96 T HA 0.446 4.796 4.350 -0.000 0.000 0.291 96 T C 0.912 175.615 174.700 0.005 0.000 1.095 96 T CA -0.973 61.130 62.100 0.005 0.000 1.026 96 T CB 1.545 70.416 68.868 0.004 0.000 1.390 96 T HN 0.207 nan 8.240 nan 0.000 0.513 97 E N 0.246 120.448 120.200 0.002 0.000 2.051 97 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 97 E C 1.979 178.581 176.600 0.004 0.000 0.991 97 E CA 1.252 57.653 56.400 0.002 0.000 0.799 97 E CB 0.019 29.719 29.700 0.000 0.000 0.748 97 E HN 0.551 nan 8.360 nan 0.000 0.449 98 E N 0.060 120.262 120.200 0.004 0.000 2.051 98 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 98 E C 2.237 178.843 176.600 0.009 0.000 0.991 98 E CA 1.121 57.525 56.400 0.006 0.000 0.799 98 E CB -0.641 29.063 29.700 0.005 0.000 0.748 98 E HN 0.351 nan 8.360 nan 0.000 0.449 99 G N 1.430 110.236 108.800 0.011 0.000 2.446 99 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 99 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 99 G C 1.610 176.519 174.900 0.015 0.000 1.168 99 G CA 0.694 45.803 45.100 0.015 0.000 0.771 99 G HN 0.170 nan 8.290 nan 0.000 0.551 100 L N 0.586 121.815 121.223 0.011 0.000 2.042 100 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 100 L C 2.827 179.702 176.870 0.009 0.000 1.076 100 L CA 1.748 56.593 54.840 0.009 0.000 0.749 100 L CB -0.499 41.564 42.059 0.006 0.000 0.893 100 L HN 0.198 nan 8.230 nan 0.000 0.432 101 K N -1.346 119.059 120.400 0.008 0.000 2.026 101 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 101 K C 2.083 178.689 176.600 0.011 0.000 1.048 101 K CA 1.357 57.648 56.287 0.008 0.000 0.929 101 K CB -0.343 32.161 32.500 0.007 0.000 0.713 101 K HN 0.361 nan 8.250 nan 0.000 0.439 102 A N 1.039 123.867 122.820 0.013 0.000 1.902 102 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 102 A C 2.402 179.998 177.584 0.019 0.000 1.181 102 A CA 1.702 53.749 52.037 0.017 0.000 0.623 102 A CB -1.197 17.816 19.000 0.020 0.000 0.818 102 A HN 0.574 nan 8.150 nan 0.000 0.443 103 C N -0.555 118.757 119.300 0.020 0.000 2.413 103 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 103 C C 2.643 177.642 174.990 0.015 0.000 1.265 103 C CA 1.890 60.921 59.018 0.021 0.000 1.752 103 C CB -0.980 26.772 27.740 0.020 0.000 1.998 103 C HN 0.587 nan 8.230 nan 0.000 0.489 104 K N 0.620 121.027 120.400 0.011 0.000 2.057 104 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 104 K C 2.371 178.976 176.600 0.009 0.000 1.050 104 K CA 1.641 57.933 56.287 0.008 0.000 0.935 104 K CB -0.357 32.146 32.500 0.006 0.000 0.715 104 K HN 0.578 nan 8.250 nan 0.000 0.439 105 R N -0.183 120.324 120.500 0.011 0.000 2.057 105 R HA 0.011 4.351 4.340 -0.000 0.000 0.229 105 R C 2.419 178.728 176.300 0.015 0.000 1.136 105 R CA 1.521 57.628 56.100 0.012 0.000 0.952 105 R CB -0.537 29.770 30.300 0.012 0.000 0.848 105 R HN 0.129 nan 8.270 nan 0.000 0.430 106 L N 0.880 122.114 121.223 0.019 0.000 2.012 106 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 106 L C 2.678 179.561 176.870 0.022 0.000 1.073 106 L CA 1.782 56.637 54.840 0.024 0.000 0.748 106 L CB -0.651 41.427 42.059 0.031 0.000 0.891 106 L HN 0.332 nan 8.230 nan 0.000 0.431 107 S N -0.134 115.576 115.700 0.018 0.000 2.423 107 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 107 S C 2.094 176.699 174.600 0.008 0.000 1.014 107 S CA 0.750 58.957 58.200 0.012 0.000 0.965 107 S CB -0.426 62.777 63.200 0.005 0.000 0.785 107 S HN 0.358 nan 8.310 nan 0.000 0.495 108 A N 1.571 124.396 122.820 0.008 0.000 2.067 108 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 108 A C 1.929 179.518 177.584 0.008 0.000 1.158 108 A CA 1.172 53.212 52.037 0.006 0.000 0.661 108 A CB -0.459 18.544 19.000 0.006 0.000 0.801 108 A HN 0.649 nan 8.150 nan 0.000 0.452 109 E N -1.526 118.681 120.200 0.012 0.000 2.437 109 E HA 0.292 4.641 4.350 -0.000 0.000 0.189 109 E C 1.089 177.698 176.600 0.015 0.000 1.054 109 E CA 0.232 56.640 56.400 0.013 0.000 0.874 109 E CB -0.057 29.653 29.700 0.016 0.000 1.011 109 E HN 0.694 nan 8.360 nan 0.000 0.474 110 G N 1.419 110.228 108.800 0.014 0.000 2.179 110 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 110 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 110 G C 0.313 175.228 174.900 0.025 0.000 0.977 110 G CA -0.110 44.999 45.100 0.016 0.000 0.641 110 G HN 0.264 nan 8.290 nan 0.000 0.533 111 I N 1.458 122.046 120.570 0.029 0.000 2.416 111 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 111 I C 0.834 176.980 176.117 0.049 0.000 1.051 111 I CA -0.213 61.112 61.300 0.042 0.000 1.375 111 I CB 0.853 38.878 38.000 0.043 0.000 1.407 111 I HN -0.027 nan 8.210 nan 0.000 0.516 112 K N 5.346 125.788 120.400 0.070 0.000 2.322 112 K HA 0.398 4.718 4.320 -0.000 0.000 0.283 112 K C -0.817 175.855 176.600 0.120 0.000 1.042 112 K CA -0.354 55.988 56.287 0.092 0.000 0.958 112 K CB 1.331 33.921 32.500 0.150 0.000 0.984 112 K HN 0.325 nan 8.250 nan 0.000 0.473 113 V N 3.020 122.999 119.914 0.108 0.000 2.555 113 V HA 0.204 4.324 4.120 -0.000 0.000 0.302 113 V C -0.220 175.987 176.094 0.188 0.000 1.038 113 V CA -0.937 61.434 62.300 0.119 0.000 0.887 113 V CB 1.602 33.466 31.823 0.068 0.000 0.991 113 V HN 0.817 nan 8.190 nan 0.000 0.434 114 N N 4.619 123.431 118.700 0.186 0.000 2.518 114 N HA 0.355 5.095 4.740 -0.000 0.000 0.254 114 N C -0.758 174.822 175.510 0.116 0.000 0.979 114 N CA -0.807 52.364 53.050 0.202 0.000 0.930 114 N CB 0.726 39.296 38.487 0.139 0.000 1.152 114 N HN 0.487 nan 8.380 nan 0.000 0.505 115 M N 2.460 122.118 119.600 0.097 0.000 2.143 115 M HA 0.154 4.634 4.480 -0.000 0.000 0.348 115 M C 0.621 176.956 176.300 0.058 0.000 1.375 115 M CA 0.073 55.410 55.300 0.060 0.000 1.124 115 M CB 0.306 32.929 32.600 0.039 0.000 1.669 115 M HN 0.483 nan 8.290 nan 0.000 0.469 116 T N 2.169 116.758 114.554 0.058 0.000 2.844 116 T HA 0.619 4.969 4.350 -0.000 0.000 0.274 116 T C 0.098 174.773 174.700 -0.043 0.000 0.991 116 T CA -0.434 61.721 62.100 0.092 0.000 0.983 116 T CB 0.622 69.598 68.868 0.179 0.000 1.310 116 T HN 0.565 nan 8.240 nan 0.000 0.596 117 L N 0.393 121.473 121.223 -0.238 0.000 3.597 117 L HA -0.101 4.239 4.340 -0.000 0.000 0.440 117 L C -0.428 176.109 176.870 -0.555 0.000 1.277 117 L CA 0.676 55.140 54.840 -0.627 0.000 0.852 117 L CB -1.834 40.107 42.059 -0.198 0.000 1.708 117 L HN 0.490 nan 8.230 nan 0.000 0.885 118 I N -0.398 119.793 120.570 -0.632 0.000 2.312 118 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 118 I C 0.669 176.426 176.117 -0.601 0.000 1.008 118 I CA -0.147 60.924 61.300 -0.382 0.000 1.226 118 I CB 0.561 38.474 38.000 -0.146 0.000 1.371 118 I HN 0.063 nan 8.210 nan 0.000 0.468 119 F N 3.721 123.639 119.950 -0.054 0.000 2.724 119 F HA 0.203 4.730 4.527 0.000 0.000 0.310 119 F C 0.771 176.535 175.800 -0.060 0.000 1.107 119 F CA -0.335 57.633 58.000 -0.054 0.000 1.218 119 F CB 0.466 39.403 39.000 -0.104 0.000 1.042 119 F HN 0.412 nan 8.300 nan 0.000 0.540 120 S N -0.862 114.881 115.700 0.072 0.000 2.550 120 S HA 0.727 5.197 4.470 -0.000 0.000 0.270 120 S C 0.473 175.082 174.600 0.015 0.000 1.145 120 S CA -0.281 57.938 58.200 0.032 0.000 0.852 120 S CB 1.508 64.718 63.200 0.016 0.000 1.119 120 S HN 0.019 nan 8.310 nan 0.000 0.465 121 A N 2.172 125.001 122.820 0.013 0.000 1.933 121 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 121 A C 1.926 179.513 177.584 0.006 0.000 1.175 121 A CA 1.621 53.664 52.037 0.010 0.000 0.628 121 A CB -1.149 17.860 19.000 0.015 0.000 0.814 121 A HN 0.822 nan 8.150 nan 0.000 0.444 122 N N 0.026 118.729 118.700 0.005 0.000 2.149 122 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 122 N C 1.887 177.398 175.510 0.002 0.000 1.019 122 N CA 1.639 54.691 53.050 0.003 0.000 0.857 122 N CB -0.414 38.074 38.487 0.001 0.000 0.997 122 N HN 0.680 nan 8.380 nan 0.000 0.426 123 Q N 0.109 119.911 119.800 0.004 0.000 2.079 123 Q HA 0.026 4.366 4.340 -0.000 0.000 0.200 123 Q C 2.049 178.047 176.000 -0.002 0.000 0.974 123 Q CA 1.392 57.196 55.803 0.002 0.000 0.840 123 Q CB -0.100 28.641 28.738 0.006 0.000 0.898 123 Q HN 0.385 nan 8.270 nan 0.000 0.430 124 A N 0.878 123.696 122.820 -0.004 0.000 1.930 124 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 124 A C 2.037 179.619 177.584 -0.004 0.000 1.175 124 A CA 0.975 53.009 52.037 -0.005 0.000 0.627 124 A CB -0.497 18.500 19.000 -0.006 0.000 0.815 124 A HN 0.345 nan 8.150 nan 0.000 0.443 125 L N -0.244 120.978 121.223 -0.002 0.000 2.046 125 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 125 L C 2.210 179.078 176.870 -0.003 0.000 1.077 125 L CA 1.624 56.462 54.840 -0.003 0.000 0.747 125 L CB -0.493 41.566 42.059 -0.001 0.000 0.896 125 L HN 0.383 nan 8.230 nan 0.000 0.432 126 L N -0.524 120.698 121.223 -0.002 0.000 1.994 126 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 126 L C 2.739 179.608 176.870 -0.001 0.000 1.071 126 L CA 1.266 56.105 54.840 -0.001 0.000 0.745 126 L CB -1.005 41.054 42.059 0.000 0.000 0.892 126 L HN 0.389 nan 8.230 nan 0.000 0.431 127 A N 0.138 122.957 122.820 -0.000 0.000 1.892 127 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 127 A C 2.502 180.084 177.584 -0.003 0.000 1.188 127 A CA 2.118 54.156 52.037 0.002 0.000 0.631 127 A CB -0.854 18.149 19.000 0.005 0.000 0.822 127 A HN 0.446 nan 8.150 nan 0.000 0.447 128 A N -1.048 121.768 122.820 -0.008 0.000 1.933 128 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 128 A C 2.173 179.748 177.584 -0.015 0.000 1.175 128 A CA 1.498 53.525 52.037 -0.016 0.000 0.628 128 A CB -0.398 18.591 19.000 -0.017 0.000 0.814 128 A HN 0.375 nan 8.150 nan 0.000 0.444 129 R N -0.385 120.109 120.500 -0.009 0.000 2.148 129 R HA 0.065 4.405 4.340 -0.000 0.000 0.223 129 R C 1.930 178.226 176.300 -0.007 0.000 1.088 129 R CA 1.081 57.176 56.100 -0.008 0.000 0.985 129 R CB -1.044 29.253 30.300 -0.005 0.000 0.880 129 R HN 0.484 nan 8.270 nan 0.000 0.451 130 A N 0.065 122.882 122.820 -0.005 0.000 2.252 130 A HA 0.259 4.579 4.320 -0.000 0.000 0.207 130 A C 1.110 178.692 177.584 -0.004 0.000 1.194 130 A CA 0.754 52.790 52.037 -0.002 0.000 0.809 130 A CB -0.346 18.655 19.000 0.002 0.000 0.814 130 A HN 0.381 nan 8.150 nan 0.000 0.482 131 G N -1.728 107.066 108.800 -0.010 0.000 2.160 131 G HA2 0.088 4.048 3.960 -0.000 0.000 0.244 131 G HA3 0.088 4.048 3.960 -0.000 0.000 0.244 131 G C 0.396 175.283 174.900 -0.021 0.000 1.022 131 G CA 0.345 45.435 45.100 -0.017 0.000 0.741 131 G HN 1.575 nan 8.290 nan 0.000 0.508 132 A N -0.428 122.380 122.820 -0.020 0.000 2.386 132 A HA 0.777 5.097 4.320 -0.000 0.000 0.248 132 A C 1.476 179.015 177.584 -0.075 0.000 1.082 132 A CA 1.072 53.099 52.037 -0.018 0.000 0.789 132 A CB 0.667 19.670 19.000 0.005 0.000 1.025 132 A HN 0.844 nan 8.150 nan 0.000 0.490 133 S N -0.721 114.910 115.700 -0.115 0.000 2.475 133 S HA 0.220 4.690 4.470 -0.000 0.000 0.224 133 S C -0.541 173.705 174.600 -0.590 0.000 1.042 133 S CA 0.771 58.749 58.200 -0.370 0.000 0.935 133 S CB -0.138 62.793 63.200 -0.448 0.000 0.801 133 S HN 0.627 nan 8.310 nan 0.000 0.509 134 Y N 0.316 120.615 120.300 -0.003 0.000 2.524 134 Y HA 0.582 5.132 4.550 -0.000 0.000 0.347 134 Y C -0.549 175.340 175.900 -0.019 0.000 1.005 134 Y CA -1.532 56.557 58.100 -0.018 0.000 1.025 134 Y CB 1.452 39.899 38.460 -0.022 0.000 1.275 134 Y HN -0.127 nan 8.280 nan 0.000 0.460 135 V N -0.974 119.014 119.914 0.123 0.000 2.604 135 V HA 0.787 4.907 4.120 -0.000 0.000 0.305 135 V C -0.600 175.515 176.094 0.034 0.000 1.043 135 V CA -0.743 61.591 62.300 0.058 0.000 0.888 135 V CB 1.702 33.537 31.823 0.019 0.000 0.995 135 V HN 0.735 nan 8.190 nan 0.000 0.429 136 S N 6.574 122.290 115.700 0.026 0.000 2.532 136 S HA 0.510 4.980 4.470 -0.000 0.000 0.256 136 S C -2.568 172.050 174.600 0.031 0.000 1.298 136 S CA -0.904 57.289 58.200 -0.012 0.000 1.166 136 S CB 1.105 64.295 63.200 -0.017 0.000 1.022 136 S HN 0.851 nan 8.310 nan 0.000 0.480 137 P HA 0.336 nan 4.420 nan 0.000 0.278 137 P C -1.071 176.233 177.300 0.006 0.000 1.238 137 P CA -0.514 62.576 63.100 -0.017 0.000 0.794 137 P CB 0.507 32.180 31.700 -0.045 0.000 0.955 138 F N 1.997 121.736 119.950 -0.352 0.000 2.308 138 F HA 0.170 4.697 4.527 0.000 0.000 0.370 138 F C 1.329 177.081 175.800 -0.081 0.000 1.100 138 F CA -0.469 57.404 58.000 -0.212 0.000 1.108 138 F CB 0.325 39.212 39.000 -0.188 0.000 1.293 138 F HN 0.051 nan 8.300 nan 0.000 0.478 139 L N 2.638 123.817 121.223 -0.074 0.000 1.988 139 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 139 L C 2.571 179.424 176.870 -0.028 0.000 1.071 139 L CA 2.049 56.819 54.840 -0.116 0.000 0.744 139 L CB -1.264 40.530 42.059 -0.441 0.000 0.893 139 L HN 0.717 nan 8.230 nan 0.000 0.433 140 G N -1.040 107.692 108.800 -0.113 0.000 2.448 140 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 140 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 140 G C 1.799 176.803 174.900 0.175 0.000 1.127 140 G CA 0.474 45.618 45.100 0.074 0.000 0.766 140 G HN 0.298 nan 8.290 nan 0.000 0.552 141 R N -0.430 120.216 120.500 0.244 0.000 2.193 141 R HA 0.095 4.435 4.340 -0.000 0.000 0.213 141 R C 2.391 178.819 176.300 0.213 0.000 1.055 141 R CA 0.490 56.748 56.100 0.264 0.000 0.995 141 R CB -0.064 30.487 30.300 0.419 0.000 0.893 141 R HN 0.337 nan 8.270 nan 0.000 0.459 142 V N 1.008 121.070 119.914 0.248 0.000 2.535 142 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 142 V C 1.391 177.626 176.094 0.234 0.000 1.045 142 V CA 1.551 63.984 62.300 0.222 0.000 1.058 142 V CB -0.225 31.746 31.823 0.246 0.000 0.689 142 V HN 0.167 nan 8.190 nan 0.000 0.461 143 D N 0.322 120.859 120.400 0.228 0.000 2.178 143 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 143 D C 1.811 178.218 176.300 0.178 0.000 0.980 143 D CA 1.198 55.329 54.000 0.218 0.000 0.842 143 D CB -0.292 40.655 40.800 0.244 0.000 0.948 143 D HN 0.369 nan 8.370 nan 0.000 0.472 144 D N 0.380 120.877 120.400 0.162 0.000 2.221 144 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 144 D C 1.728 178.096 176.300 0.114 0.000 0.982 144 D CA 0.516 54.590 54.000 0.124 0.000 0.857 144 D CB -0.059 40.805 40.800 0.108 0.000 0.934 144 D HN 0.459 nan 8.370 nan 0.000 0.475 145 I N -3.023 117.632 120.570 0.140 0.000 3.850 145 I HA 0.257 4.427 4.170 -0.000 0.000 0.333 145 I C -0.245 176.031 176.117 0.265 0.000 1.511 145 I CA -0.316 61.078 61.300 0.157 0.000 1.199 145 I CB 0.137 38.201 38.000 0.106 0.000 1.217 145 I HN -0.316 nan 8.210 nan 0.000 0.423 146 S N -0.284 115.536 115.700 0.200 0.000 3.587 146 S HA -0.183 4.287 4.470 -0.000 0.000 0.337 146 S C -0.354 174.318 174.600 0.121 0.000 1.119 146 S CA 0.978 59.261 58.200 0.139 0.000 0.976 146 S CB -1.793 61.446 63.200 0.065 0.000 0.922 146 S HN 0.818 nan 8.310 nan 0.000 0.503 147 W N 0.705 122.036 121.300 0.051 0.000 2.736 147 W HA 0.577 5.237 4.660 -0.000 0.000 0.355 147 W C -0.045 176.518 176.519 0.073 0.000 1.102 147 W CA -0.646 56.732 57.345 0.054 0.000 1.164 147 W CB 0.513 30.005 29.460 0.052 0.000 1.422 147 W HN -0.036 nan 8.180 nan 0.000 0.572 148 D N 0.628 121.205 120.400 0.294 0.000 2.365 148 D HA 0.175 4.815 4.640 -0.000 0.000 0.237 148 D C 1.268 177.710 176.300 0.237 0.000 1.190 148 D CA 0.292 54.420 54.000 0.213 0.000 0.867 148 D CB 1.284 42.166 40.800 0.137 0.000 1.050 148 D HN 0.555 nan 8.370 nan 0.000 0.491 149 G N 2.954 111.892 108.800 0.230 0.000 2.422 149 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 149 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 149 G C 1.412 176.399 174.900 0.145 0.000 1.146 149 G CA 0.710 45.924 45.100 0.189 0.000 0.769 149 G HN 0.580 nan 8.290 nan 0.000 0.547 150 G N 0.513 109.414 108.800 0.168 0.000 2.432 150 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.219 150 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.219 150 G C 1.624 176.586 174.900 0.102 0.000 1.135 150 G CA 0.962 46.142 45.100 0.133 0.000 0.767 150 G HN 0.378 nan 8.290 nan 0.000 0.550 151 E N -0.095 120.176 120.200 0.118 0.000 2.285 151 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 151 E C 2.389 179.052 176.600 0.106 0.000 0.997 151 E CA 0.108 56.573 56.400 0.108 0.000 0.845 151 E CB -0.227 29.547 29.700 0.124 0.000 0.782 151 E HN 0.433 nan 8.360 nan 0.000 0.491 152 L N 0.918 122.211 121.223 0.117 0.000 2.027 152 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 152 L C 2.168 179.072 176.870 0.057 0.000 1.074 152 L CA 1.360 56.257 54.840 0.095 0.000 0.745 152 L CB -0.883 41.239 42.059 0.105 0.000 0.898 152 L HN 0.124 nan 8.230 nan 0.000 0.433 153 L N 0.080 121.331 121.223 0.046 0.000 2.042 153 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 153 L C 2.758 179.641 176.870 0.022 0.000 1.076 153 L CA 2.034 56.885 54.840 0.018 0.000 0.749 153 L CB -0.919 41.143 42.059 0.004 0.000 0.893 153 L HN 0.429 nan 8.230 nan 0.000 0.432 154 R N -0.437 120.085 120.500 0.036 0.000 2.081 154 R HA -0.235 4.105 4.340 -0.000 0.000 0.235 154 R C 2.324 178.643 176.300 0.031 0.000 1.131 154 R CA 1.906 58.026 56.100 0.033 0.000 0.960 154 R CB -0.300 30.025 30.300 0.042 0.000 0.856 154 R HN 0.624 nan 8.270 nan 0.000 0.436 155 E N 0.228 120.452 120.200 0.040 0.000 2.110 155 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 155 E C 2.016 178.630 176.600 0.024 0.000 0.988 155 E CA 1.386 57.808 56.400 0.036 0.000 0.804 155 E CB -0.046 29.682 29.700 0.048 0.000 0.745 155 E HN 0.413 nan 8.360 nan 0.000 0.458 156 I N 0.031 120.613 120.570 0.019 0.000 2.202 156 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 156 I C 2.295 178.415 176.117 0.005 0.000 1.091 156 I CA 0.654 61.959 61.300 0.009 0.000 1.368 156 I CB -0.157 37.845 38.000 0.003 0.000 1.058 156 I HN 0.061 nan 8.210 nan 0.000 0.410 157 V N 0.724 120.641 119.914 0.005 0.000 2.343 157 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 157 V C 2.358 178.455 176.094 0.004 0.000 1.051 157 V CA 1.804 64.105 62.300 0.001 0.000 1.036 157 V CB -0.675 31.148 31.823 0.001 0.000 0.654 157 V HN 0.424 nan 8.190 nan 0.000 0.451 158 E N -0.377 119.829 120.200 0.010 0.000 2.077 158 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 158 E C 2.177 178.782 176.600 0.008 0.000 0.989 158 E CA 1.696 58.103 56.400 0.010 0.000 0.800 158 E CB -0.217 29.493 29.700 0.015 0.000 0.746 158 E HN 0.596 nan 8.360 nan 0.000 0.452 159 M N 0.824 120.429 119.600 0.009 0.000 2.080 159 M HA -0.204 4.276 4.480 -0.000 0.000 0.260 159 M C 2.153 178.454 176.300 0.002 0.000 1.068 159 M CA 1.666 56.970 55.300 0.006 0.000 1.109 159 M CB -0.110 32.494 32.600 0.007 0.000 1.342 159 M HN 0.059 nan 8.290 nan 0.000 0.405 160 I N 0.189 120.758 120.570 -0.001 0.000 2.286 160 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 160 I C 2.475 178.589 176.117 -0.005 0.000 1.115 160 I CA 1.451 62.748 61.300 -0.005 0.000 1.392 160 I CB -0.458 37.537 38.000 -0.008 0.000 1.065 160 I HN 0.483 nan 8.210 nan 0.000 0.418 161 Q N -0.052 119.747 119.800 -0.002 0.000 2.046 161 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 161 Q C 2.459 178.459 176.000 -0.001 0.000 0.975 161 Q CA 1.431 57.233 55.803 -0.002 0.000 0.836 161 Q CB -0.201 28.538 28.738 0.001 0.000 0.896 161 Q HN 0.352 nan 8.270 nan 0.000 0.428 162 V N 1.206 121.121 119.914 0.001 0.000 2.407 162 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 162 V C 1.963 178.057 176.094 0.000 0.000 1.055 162 V CA 1.576 63.877 62.300 0.002 0.000 1.049 162 V CB -0.317 31.509 31.823 0.004 0.000 0.662 162 V HN 0.366 nan 8.190 nan 0.000 0.455 163 Q N -1.122 118.678 119.800 -0.001 0.000 2.360 163 Q HA 0.039 4.379 4.340 -0.000 0.000 0.202 163 Q C 0.154 176.150 176.000 -0.005 0.000 0.915 163 Q CA 0.163 55.964 55.803 -0.003 0.000 0.943 163 Q CB 0.022 28.759 28.738 -0.003 0.000 1.064 163 Q HN 0.648 nan 8.270 nan 0.000 0.511 164 D N 0.421 120.817 120.400 -0.006 0.000 2.689 164 D HA -0.180 4.460 4.640 -0.000 0.000 0.237 164 D C -0.748 175.545 176.300 -0.012 0.000 1.148 164 D CA 0.543 54.538 54.000 -0.008 0.000 0.656 164 D CB -1.515 39.281 40.800 -0.007 0.000 1.050 164 D HN 0.267 nan 8.370 nan 0.000 0.426 165 L N -0.235 120.980 121.223 -0.014 0.000 2.326 165 L HA 0.244 4.584 4.340 -0.000 0.000 0.278 165 L C -0.728 176.125 176.870 -0.028 0.000 1.092 165 L CA -1.726 53.102 54.840 -0.020 0.000 0.810 165 L CB 0.642 42.690 42.059 -0.019 0.000 1.153 165 L HN -0.167 nan 8.230 nan 0.000 0.439 166 P HA -0.102 nan 4.420 nan 0.000 0.219 166 P C 0.603 177.860 177.300 -0.073 0.000 1.150 166 P CA 0.395 63.466 63.100 -0.049 0.000 0.814 166 P CB 0.210 31.880 31.700 -0.051 0.000 0.787 167 V N 0.892 120.759 119.914 -0.078 0.000 2.872 167 V HA -0.143 3.977 4.120 -0.000 0.000 0.302 167 V C 0.473 176.512 176.094 -0.091 0.000 1.166 167 V CA 0.614 62.850 62.300 -0.107 0.000 1.298 167 V CB -0.076 31.704 31.823 -0.070 0.000 0.894 167 V HN 0.066 nan 8.190 nan 0.000 0.509 168 K N 4.659 124.982 120.400 -0.129 0.000 2.098 168 K HA 0.627 4.947 4.320 -0.000 0.000 0.258 168 K C -1.017 175.613 176.600 0.049 0.000 0.973 168 K CA -0.730 55.540 56.287 -0.028 0.000 0.898 168 K CB 1.986 34.494 32.500 0.014 0.000 1.057 168 K HN 0.535 nan 8.250 nan 0.000 0.447 169 V N 3.906 123.839 119.914 0.031 0.000 2.435 169 V HA 0.367 4.487 4.120 -0.000 0.000 0.290 169 V C -0.167 175.906 176.094 -0.036 0.000 1.030 169 V CA -0.718 61.585 62.300 0.005 0.000 0.881 169 V CB 1.182 32.994 31.823 -0.018 0.000 0.983 169 V HN 0.602 nan 8.190 nan 0.000 0.445 170 I N 4.146 124.674 120.570 -0.070 0.000 2.382 170 I HA 0.504 4.674 4.170 -0.000 0.000 0.285 170 I C 0.585 176.589 176.117 -0.188 0.000 1.007 170 I CA -0.561 60.633 61.300 -0.177 0.000 1.142 170 I CB 1.607 39.468 38.000 -0.232 0.000 1.289 170 I HN 0.676 nan 8.210 nan 0.000 0.453 171 A N 5.749 128.452 122.820 -0.194 0.000 2.438 171 A HA 0.670 4.990 4.320 -0.000 0.000 0.280 171 A C 0.337 177.751 177.584 -0.284 0.000 1.160 171 A CA -0.021 51.893 52.037 -0.205 0.000 0.821 171 A CB -0.002 18.898 19.000 -0.168 0.000 1.101 171 A HN 0.808 nan 8.150 nan 0.000 0.515 172 A N 2.149 124.743 122.820 -0.377 0.000 2.309 172 A HA 0.795 5.115 4.320 -0.000 0.000 0.317 172 A C 0.827 178.061 177.584 -0.584 0.000 1.134 172 A CA 0.079 51.790 52.037 -0.544 0.000 0.866 172 A CB 0.617 19.113 19.000 -0.839 0.000 1.329 172 A HN 2.214 nan 8.150 nan 0.000 0.477 173 S N -0.721 114.630 115.700 -0.582 0.000 3.711 173 S HA -0.107 4.363 4.470 -0.000 0.000 0.374 173 S C -0.049 174.362 174.600 -0.315 0.000 0.969 173 S CA 0.202 58.187 58.200 -0.359 0.000 1.198 173 S CB -1.694 61.363 63.200 -0.237 0.000 0.903 173 S HN 0.628 nan 8.310 nan 0.000 0.493 174 I N 2.784 123.189 120.570 -0.275 0.000 2.416 174 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 174 I C 1.589 177.669 176.117 -0.062 0.000 1.051 174 I CA 0.110 61.265 61.300 -0.242 0.000 1.375 174 I CB 0.960 38.861 38.000 -0.165 0.000 1.407 174 I HN 0.391 nan 8.210 nan 0.000 0.516 175 R N 4.425 124.990 120.500 0.109 0.000 2.250 175 R HA 0.132 4.472 4.340 -0.000 0.000 0.194 175 R C 0.046 176.412 176.300 0.109 0.000 0.927 175 R CA 0.423 56.599 56.100 0.127 0.000 1.052 175 R CB 0.069 30.509 30.300 0.234 0.000 1.055 175 R HN 0.827 nan 8.270 nan 0.000 0.537 176 H N -4.019 115.143 119.070 0.154 0.000 2.966 176 H HA 0.403 4.959 4.556 -0.000 0.000 0.330 176 H C -2.510 172.821 175.328 0.004 0.000 1.292 176 H CA -1.939 54.117 56.048 0.014 0.000 1.127 176 H CB 0.709 30.423 29.762 -0.080 0.000 1.863 176 H HN -0.363 nan 8.280 nan 0.000 0.543 177 P HA -0.141 nan 4.420 nan 0.000 0.216 177 P C 1.288 178.663 177.300 0.124 0.000 1.150 177 P CA 1.216 64.374 63.100 0.098 0.000 0.837 177 P CB 0.246 31.990 31.700 0.073 0.000 0.786 178 R N -1.483 119.179 120.500 0.269 0.000 2.189 178 R HA -0.089 4.251 4.340 -0.000 0.000 0.223 178 R C 2.147 178.537 176.300 0.150 0.000 1.092 178 R CA 1.176 57.386 56.100 0.184 0.000 0.989 178 R CB -1.506 28.865 30.300 0.119 0.000 0.876 178 R HN 0.505 nan 8.270 nan 0.000 0.457 179 H N -0.370 118.700 119.070 -0.001 0.000 2.353 179 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 179 H C 2.046 177.317 175.328 -0.095 0.000 1.090 179 H CA 1.287 57.242 56.048 -0.155 0.000 1.327 179 H CB 0.356 29.878 29.762 -0.400 0.000 1.383 179 H HN -0.114 nan 8.280 nan 0.000 0.508 180 V N 0.058 119.995 119.914 0.039 0.000 2.261 180 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 180 V C 2.322 178.411 176.094 -0.009 0.000 1.047 180 V CA 2.280 64.564 62.300 -0.027 0.000 1.015 180 V CB -0.705 31.075 31.823 -0.072 0.000 0.642 180 V HN 0.530 nan 8.190 nan 0.000 0.446 181 T N -0.326 114.236 114.554 0.014 0.000 2.665 181 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 181 T C 1.816 176.529 174.700 0.021 0.000 1.035 181 T CA 1.989 64.098 62.100 0.016 0.000 1.151 181 T CB -0.313 68.571 68.868 0.027 0.000 0.862 181 T HN 0.592 nan 8.240 nan 0.000 0.438 182 E N 0.844 121.069 120.200 0.041 0.000 2.077 182 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 182 E C 2.611 179.226 176.600 0.025 0.000 0.989 182 E CA 0.962 57.388 56.400 0.044 0.000 0.800 182 E CB -0.255 29.492 29.700 0.078 0.000 0.746 182 E HN 0.487 nan 8.360 nan 0.000 0.452 183 A N 1.487 124.315 122.820 0.013 0.000 1.908 183 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 183 A C 2.379 179.952 177.584 -0.018 0.000 1.181 183 A CA 1.880 53.908 52.037 -0.015 0.000 0.627 183 A CB -0.670 18.301 19.000 -0.048 0.000 0.818 183 A HN 0.309 nan 8.150 nan 0.000 0.445 184 A N -0.457 122.353 122.820 -0.016 0.000 1.873 184 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 184 A C 2.165 179.747 177.584 -0.004 0.000 1.186 184 A CA 1.426 53.454 52.037 -0.014 0.000 0.616 184 A CB -0.580 18.412 19.000 -0.014 0.000 0.823 184 A HN 0.461 nan 8.150 nan 0.000 0.442 185 L N -0.640 120.585 121.223 0.003 0.000 2.141 185 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 185 L C 2.410 179.285 176.870 0.007 0.000 1.094 185 L CA 0.752 55.596 54.840 0.007 0.000 0.763 185 L CB -0.380 41.686 42.059 0.012 0.000 0.908 185 L HN 0.369 nan 8.230 nan 0.000 0.437 186 L N -0.659 120.568 121.223 0.008 0.000 2.217 186 L HA -0.035 4.305 4.340 -0.000 0.000 0.211 186 L C 1.471 178.343 176.870 0.002 0.000 1.107 186 L CA 0.991 55.836 54.840 0.008 0.000 0.783 186 L CB -0.385 41.681 42.059 0.011 0.000 0.919 186 L HN 0.534 nan 8.230 nan 0.000 0.442 187 G N -0.793 108.005 108.800 -0.003 0.000 2.143 187 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.175 187 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.175 187 G C 0.290 175.183 174.900 -0.011 0.000 1.004 187 G CA -0.212 44.886 45.100 -0.005 0.000 0.671 187 G HN 0.453 nan 8.290 nan 0.000 0.512 188 A N 0.189 122.997 122.820 -0.020 0.000 2.483 188 A HA 0.518 4.838 4.320 -0.000 0.000 0.238 188 A C 1.244 178.807 177.584 -0.035 0.000 1.070 188 A CA 0.859 52.876 52.037 -0.033 0.000 0.770 188 A CB 0.295 19.263 19.000 -0.052 0.000 1.008 188 A HN 0.266 nan 8.150 nan 0.000 0.497 189 D N 0.561 120.940 120.400 -0.034 0.000 2.162 189 D HA 0.067 4.707 4.640 -0.000 0.000 0.203 189 D C 0.294 176.556 176.300 -0.064 0.000 0.967 189 D CA 1.486 55.471 54.000 -0.024 0.000 0.840 189 D CB 0.122 40.927 40.800 0.009 0.000 0.972 189 D HN 0.552 nan 8.370 nan 0.000 0.482 190 I N -0.489 120.000 120.570 -0.135 0.000 2.913 190 I HA 0.434 4.604 4.170 -0.000 0.000 0.302 190 I C -1.225 174.736 176.117 -0.260 0.000 1.246 190 I CA -1.014 60.129 61.300 -0.262 0.000 1.010 190 I CB 2.610 40.274 38.000 -0.561 0.000 1.259 190 I HN -0.249 nan 8.210 nan 0.000 0.434 191 A N 2.160 124.829 122.820 -0.251 0.000 2.359 191 A HA 0.758 5.078 4.320 -0.000 0.000 0.303 191 A C -0.756 176.718 177.584 -0.183 0.000 1.066 191 A CA -0.546 51.365 52.037 -0.209 0.000 0.730 191 A CB 1.784 20.689 19.000 -0.159 0.000 1.211 191 A HN 0.602 nan 8.150 nan 0.000 0.439 192 T N 3.730 118.177 114.554 -0.178 0.000 2.807 192 T HA 0.721 5.071 4.350 -0.000 0.000 0.279 192 T C -0.370 174.289 174.700 -0.068 0.000 0.993 192 T CA -0.420 61.645 62.100 -0.058 0.000 0.970 192 T CB 0.265 69.096 68.868 -0.061 0.000 0.950 192 T HN 0.990 nan 8.240 nan 0.000 0.441 193 M N 4.083 123.696 119.600 0.021 0.000 2.622 193 M HA 0.702 5.182 4.480 -0.000 0.000 0.276 193 M C -3.045 173.311 176.300 0.093 0.000 1.265 193 M CA -2.300 53.005 55.300 0.009 0.000 0.850 193 M CB 2.158 34.733 32.600 -0.041 0.000 1.720 193 M HN 0.233 nan 8.290 nan 0.000 0.465 194 P HA 0.057 nan 4.420 nan 0.000 0.274 194 P C 0.103 177.502 177.300 0.165 0.000 1.237 194 P CA 0.144 63.307 63.100 0.105 0.000 0.793 194 P CB 0.485 32.233 31.700 0.079 0.000 0.977 195 H N 2.026 121.131 119.070 0.058 0.000 2.390 195 H HA -0.198 4.358 4.556 -0.000 0.000 0.298 195 H C 1.649 177.031 175.328 0.091 0.000 1.106 195 H CA 2.392 58.464 56.048 0.041 0.000 1.297 195 H CB -0.200 29.538 29.762 -0.040 0.000 1.375 195 H HN 0.463 nan 8.280 nan 0.000 0.509 196 A N 0.324 123.216 122.820 0.121 0.000 1.972 196 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 196 A C 2.824 180.439 177.584 0.051 0.000 1.169 196 A CA 1.554 53.636 52.037 0.076 0.000 0.635 196 A CB -0.692 18.369 19.000 0.102 0.000 0.810 196 A HN 0.313 nan 8.150 nan 0.000 0.446 197 V N -1.842 118.111 119.914 0.065 0.000 2.407 197 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 197 V C 2.193 178.317 176.094 0.051 0.000 1.041 197 V CA 1.634 63.963 62.300 0.049 0.000 1.040 197 V CB -0.904 30.932 31.823 0.023 0.000 0.671 197 V HN 0.585 nan 8.190 nan 0.000 0.455 198 F N 0.850 120.764 119.950 -0.060 0.000 2.126 198 F HA -0.194 4.332 4.527 -0.000 0.000 0.299 198 F C 2.509 178.320 175.800 0.019 0.000 1.096 198 F CA 1.553 59.521 58.000 -0.053 0.000 1.255 198 F CB 0.005 38.891 39.000 -0.191 0.000 0.997 198 F HN -0.006 nan 8.300 nan 0.000 0.479 199 K N -0.202 120.280 120.400 0.137 0.000 2.280 199 K HA -0.150 4.170 4.320 -0.000 0.000 0.202 199 K C 1.853 178.559 176.600 0.176 0.000 1.047 199 K CA 0.833 57.220 56.287 0.167 0.000 0.942 199 K CB -0.300 32.192 32.500 -0.013 0.000 0.739 199 K HN 0.397 nan 8.250 nan 0.000 0.457 200 Q N 0.283 120.155 119.800 0.121 0.000 2.302 200 Q HA 0.119 4.459 4.340 -0.000 0.000 0.202 200 Q C 2.227 178.278 176.000 0.085 0.000 0.936 200 Q CA 0.224 56.079 55.803 0.088 0.000 0.886 200 Q CB 0.126 28.902 28.738 0.063 0.000 0.986 200 Q HN 0.309 nan 8.270 nan 0.000 0.487 201 L N 0.309 121.588 121.223 0.093 0.000 2.089 201 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 201 L C 2.216 179.130 176.870 0.073 0.000 1.079 201 L CA 1.173 56.052 54.840 0.064 0.000 0.758 201 L CB -0.451 41.624 42.059 0.027 0.000 0.891 201 L HN 0.200 nan 8.230 nan 0.000 0.433 202 L N -0.765 120.510 121.223 0.087 0.000 2.418 202 L HA -0.026 4.314 4.340 -0.000 0.000 0.218 202 L C 0.959 177.850 176.870 0.035 0.000 1.125 202 L CA 0.259 55.111 54.840 0.019 0.000 0.835 202 L CB -0.015 41.992 42.059 -0.085 0.000 0.953 202 L HN 0.135 nan 8.230 nan 0.000 0.454 203 K N 0.430 120.865 120.400 0.059 0.000 2.368 203 K HA 0.166 4.486 4.320 -0.000 0.000 0.282 203 K C -0.513 176.152 176.600 0.109 0.000 1.035 203 K CA 0.177 56.501 56.287 0.061 0.000 0.973 203 K CB 0.447 32.971 32.500 0.040 0.000 0.957 203 K HN -0.008 nan 8.250 nan 0.000 0.474 204 H N 3.151 122.216 119.070 -0.009 0.000 3.155 204 H HA 0.090 4.646 4.556 0.000 0.000 0.328 204 H C -2.491 172.831 175.328 -0.011 0.000 1.059 204 H CA -1.488 54.555 56.048 -0.009 0.000 1.378 204 H CB 2.013 31.767 29.762 -0.013 0.000 1.998 204 H HN 0.282 nan 8.280 nan 0.000 0.480 205 P HA -0.110 nan 4.420 nan 0.000 0.216 205 P C 1.798 179.182 177.300 0.141 0.000 1.153 205 P CA 1.096 64.212 63.100 0.026 0.000 0.858 205 P CB 0.396 32.053 31.700 -0.072 0.000 0.789 206 L N -1.758 119.667 121.223 0.336 0.000 2.201 206 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 206 L C 2.192 179.112 176.870 0.083 0.000 1.105 206 L CA 1.450 56.394 54.840 0.174 0.000 0.775 206 L CB -1.273 40.866 42.059 0.133 0.000 0.913 206 L HN 0.061 nan 8.230 nan 0.000 0.440 207 T N -0.963 113.648 114.554 0.095 0.000 2.737 207 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 207 T C 1.420 176.134 174.700 0.022 0.000 1.038 207 T CA 1.309 63.423 62.100 0.024 0.000 1.144 207 T CB -0.184 68.693 68.868 0.016 0.000 0.866 207 T HN 0.337 nan 8.240 nan 0.000 0.434 208 D N 1.198 121.621 120.400 0.038 0.000 2.149 208 D HA -0.038 4.602 4.640 -0.000 0.000 0.198 208 D C 2.066 178.375 176.300 0.016 0.000 0.990 208 D CA 0.884 54.896 54.000 0.021 0.000 0.839 208 D CB -0.291 40.522 40.800 0.022 0.000 0.948 208 D HN 0.384 nan 8.370 nan 0.000 0.460 209 I N 1.052 121.636 120.570 0.024 0.000 2.286 209 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 209 I C 2.600 178.722 176.117 0.008 0.000 1.104 209 I CA 1.102 62.412 61.300 0.016 0.000 1.397 209 I CB -0.533 37.480 38.000 0.022 0.000 1.072 209 I HN -0.009 nan 8.210 nan 0.000 0.417 210 G N 1.530 110.333 108.800 0.006 0.000 2.479 210 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.220 210 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.220 210 G C 0.953 175.849 174.900 -0.007 0.000 1.115 210 G CA 0.469 45.567 45.100 -0.004 0.000 0.757 210 G HN 0.149 nan 8.290 nan 0.000 0.560 211 L N 0.000 121.220 121.223 -0.006 0.000 2.949 211 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 211 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 211 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502