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_J 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 E N 4.157 124.378 120.200 0.034 0.000 2.313 2 E HA 0.476 4.826 4.350 0.000 0.000 0.276 2 E C -1.205 175.456 176.600 0.101 0.000 1.031 2 E CA -0.381 56.078 56.400 0.099 0.000 0.857 2 E CB 1.177 30.968 29.700 0.152 0.000 1.040 2 E HN 0.504 nan 8.360 nan 0.000 0.408 3 L N 3.766 125.117 121.223 0.213 0.000 2.275 3 L HA 0.385 4.725 4.340 0.000 0.000 0.288 3 L C -0.787 176.408 176.870 0.542 0.000 1.046 3 L CA -0.711 54.291 54.840 0.271 0.000 0.805 3 L CB 0.201 42.435 42.059 0.293 0.000 1.193 3 L HN 0.456 nan 8.230 nan 0.000 0.426 4 Y N 2.778 123.190 120.300 0.186 0.000 2.562 4 Y HA 0.565 5.115 4.550 0.000 0.000 0.343 4 Y C -0.115 175.924 175.900 0.231 0.000 1.025 4 Y CA -1.143 57.042 58.100 0.142 0.000 1.082 4 Y CB 1.983 40.458 38.460 0.026 0.000 1.264 4 Y HN 0.347 nan 8.280 nan 0.000 0.478 5 L N 1.870 123.243 121.223 0.250 0.000 2.317 5 L HA 0.336 4.676 4.340 0.000 0.000 0.281 5 L C -0.692 176.245 176.870 0.112 0.000 1.024 5 L CA -0.677 54.263 54.840 0.168 0.000 0.810 5 L CB 1.366 43.415 42.059 -0.017 0.000 1.240 5 L HN 0.567 nan 8.230 nan 0.000 0.427 6 D N 1.931 122.393 120.400 0.104 0.000 2.505 6 D HA 0.333 4.973 4.640 0.000 0.000 0.242 6 D C -0.519 175.813 176.300 0.053 0.000 1.136 6 D CA 0.237 54.273 54.000 0.061 0.000 0.954 6 D CB 0.608 41.426 40.800 0.031 0.000 1.002 6 D HN 0.463 nan 8.370 nan 0.000 0.512 7 T N 0.212 114.788 114.554 0.037 0.000 2.693 7 T HA 0.630 4.980 4.350 0.000 0.000 0.304 7 T C -0.794 173.926 174.700 0.033 0.000 1.471 7 T CA 0.030 62.150 62.100 0.033 0.000 0.993 7 T CB 0.941 69.818 68.868 0.015 0.000 1.554 7 T HN -0.003 nan 8.240 nan 0.000 0.496 8 A N 0.859 123.714 122.820 0.058 0.000 2.551 8 A HA 0.550 4.870 4.320 0.000 0.000 0.252 8 A C 0.709 178.386 177.584 0.154 0.000 1.199 8 A CA 0.433 52.547 52.037 0.128 0.000 0.972 8 A CB 0.095 19.213 19.000 0.197 0.000 1.153 8 A HN 0.807 nan 8.150 nan 0.000 0.559 9 S N 0.567 116.285 115.700 0.031 0.000 2.455 9 S HA 0.379 4.849 4.470 0.000 0.000 0.278 9 S C 1.120 175.667 174.600 -0.088 0.000 1.216 9 S CA -0.517 57.668 58.200 -0.024 0.000 1.055 9 S CB -0.086 63.062 63.200 -0.087 0.000 0.939 9 S HN 0.387 nan 8.310 nan 0.000 0.494 10 L N 4.153 125.323 121.223 -0.088 0.000 2.083 10 L HA -0.065 4.275 4.340 0.000 0.000 0.209 10 L C 2.710 179.486 176.870 -0.158 0.000 1.083 10 L CA 1.508 56.255 54.840 -0.154 0.000 0.752 10 L CB -0.380 41.579 42.059 -0.167 0.000 0.899 10 L HN 0.768 nan 8.230 nan 0.000 0.433 11 E N 0.457 120.569 120.200 -0.147 0.000 2.077 11 E HA -0.254 4.096 4.350 0.000 0.000 0.193 11 E C 1.930 178.399 176.600 -0.219 0.000 0.989 11 E CA 1.409 57.713 56.400 -0.159 0.000 0.800 11 E CB 0.114 29.728 29.700 -0.144 0.000 0.746 11 E HN 0.536 nan 8.360 nan 0.000 0.452 12 E N 0.239 120.270 120.200 -0.281 0.000 2.072 12 E HA -0.144 4.206 4.350 0.000 0.000 0.190 12 E C 2.259 178.701 176.600 -0.264 0.000 0.982 12 E CA 1.057 57.219 56.400 -0.397 0.000 0.803 12 E CB -0.051 29.373 29.700 -0.461 0.000 0.755 12 E HN 0.361 nan 8.360 nan 0.000 0.453 13 I N 0.982 121.415 120.570 -0.228 0.000 2.226 13 I HA -0.284 3.886 4.170 0.000 0.000 0.245 13 I C 2.481 178.450 176.117 -0.247 0.000 1.100 13 I CA 1.159 62.317 61.300 -0.236 0.000 1.374 13 I CB -0.258 37.618 38.000 -0.207 0.000 1.057 13 I HN 0.039 nan 8.210 nan 0.000 0.413 14 R N 0.388 120.764 120.500 -0.208 0.000 2.092 14 R HA -0.190 4.150 4.340 0.000 0.000 0.231 14 R C 2.202 178.388 176.300 -0.191 0.000 1.119 14 R CA 1.356 57.351 56.100 -0.176 0.000 0.970 14 R CB -0.340 29.879 30.300 -0.135 0.000 0.864 14 R HN 0.473 nan 8.270 nan 0.000 0.440 15 E N 0.870 120.936 120.200 -0.223 0.000 2.051 15 E HA -0.176 4.174 4.350 0.000 0.000 0.192 15 E C 1.821 178.091 176.600 -0.551 0.000 0.991 15 E CA 1.047 57.298 56.400 -0.248 0.000 0.799 15 E CB 0.173 29.769 29.700 -0.174 0.000 0.748 15 E HN 0.120 nan 8.360 nan 0.000 0.449 16 I N 1.165 121.299 120.570 -0.726 0.000 2.439 16 I HA -0.127 4.043 4.170 0.000 0.000 0.251 16 I C 2.554 178.335 176.117 -0.559 0.000 1.139 16 I CA 1.057 61.705 61.300 -1.087 0.000 1.438 16 I CB -1.597 35.688 38.000 -1.192 0.000 1.085 16 I HN 0.141 nan 8.210 nan 0.000 0.427 17 A N 1.200 123.808 122.820 -0.353 0.000 1.933 17 A HA -0.102 4.218 4.320 0.000 0.000 0.218 17 A C 2.513 180.051 177.584 -0.076 0.000 1.175 17 A CA 1.827 53.755 52.037 -0.183 0.000 0.628 17 A CB -0.647 18.257 19.000 -0.160 0.000 0.814 17 A HN 0.402 nan 8.150 nan 0.000 0.444 18 A N -1.833 120.948 122.820 -0.065 0.000 2.121 18 A HA -0.061 4.259 4.320 0.000 0.000 0.218 18 A C 1.719 179.434 177.584 0.219 0.000 1.154 18 A CA 1.113 53.186 52.037 0.060 0.000 0.679 18 A CB -0.691 18.350 19.000 0.069 0.000 0.795 18 A HN 0.726 nan 8.150 nan 0.000 0.458 19 W N -0.856 120.426 121.300 -0.031 0.000 2.595 19 W HA 0.266 4.926 4.660 0.000 0.000 0.257 19 W C 1.739 178.262 176.519 0.007 0.000 1.267 19 W CA 0.541 57.883 57.345 -0.006 0.000 1.300 19 W CB -0.903 28.559 29.460 0.004 0.000 1.120 19 W HN 0.610 nan 8.180 nan 0.000 0.618 20 G N 0.022 108.945 108.800 0.206 0.000 2.136 20 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 20 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 20 G C 0.530 175.515 174.900 0.142 0.000 0.989 20 G CA 0.513 45.690 45.100 0.128 0.000 0.682 20 G HN 0.653 nan 8.290 nan 0.000 0.522 21 V N -2.845 117.181 119.914 0.187 0.000 3.380 21 V HA 0.716 4.836 4.120 0.000 0.000 0.307 21 V C 0.667 176.885 176.094 0.207 0.000 1.434 21 V CA 0.078 62.513 62.300 0.225 0.000 1.075 21 V CB 0.652 32.695 31.823 0.368 0.000 0.954 21 V HN 0.506 nan 8.190 nan 0.000 0.444 22 L N 1.305 122.574 121.223 0.076 0.000 2.260 22 L HA 0.570 4.910 4.340 0.000 0.000 0.289 22 L C 1.133 178.014 176.870 0.019 0.000 1.057 22 L CA 0.816 55.670 54.840 0.022 0.000 0.811 22 L CB 1.515 43.482 42.059 -0.154 0.000 1.184 22 L HN 0.194 nan 8.230 nan 0.000 0.429 23 S N 2.474 118.222 115.700 0.081 0.000 2.517 23 S HA 0.575 5.045 4.470 0.000 0.000 0.214 23 S C 0.467 174.899 174.600 -0.280 0.000 0.991 23 S CA 0.308 58.536 58.200 0.047 0.000 0.906 23 S CB 0.326 63.690 63.200 0.273 0.000 0.789 23 S HN 0.911 nan 8.310 nan 0.000 0.513 24 G N 0.108 108.518 108.800 -0.650 0.000 2.349 24 G HA2 0.500 4.460 3.960 0.000 0.000 0.294 24 G HA3 0.500 4.460 3.960 0.000 0.000 0.294 24 G C -2.074 172.301 174.900 -0.876 0.000 1.380 24 G CA -0.500 43.889 45.100 -1.186 0.000 0.811 24 G HN 0.059 nan 8.290 nan 0.000 0.519 25 V N 0.054 119.589 119.914 -0.633 0.000 2.971 25 V HA 0.853 4.973 4.120 0.000 0.000 0.309 25 V C -0.140 175.888 176.094 -0.111 0.000 1.130 25 V CA -0.202 61.948 62.300 -0.250 0.000 0.964 25 V CB 2.276 33.981 31.823 -0.196 0.000 1.029 25 V HN 1.435 nan 8.190 nan 0.000 0.427 26 T N -0.521 114.039 114.554 0.011 0.000 2.861 26 T HA 0.857 5.207 4.350 0.000 0.000 0.287 26 T C -0.429 174.291 174.700 0.034 0.000 1.003 26 T CA -0.381 61.742 62.100 0.038 0.000 0.977 26 T CB 1.889 70.800 68.868 0.071 0.000 0.996 26 T HN 1.010 nan 8.240 nan 0.000 0.448 27 T N -0.121 114.461 114.554 0.047 0.000 2.864 27 T HA 0.846 5.196 4.350 0.000 0.000 0.289 27 T C -1.123 173.633 174.700 0.094 0.000 1.082 27 T CA -0.943 61.200 62.100 0.073 0.000 1.009 27 T CB 1.730 70.652 68.868 0.090 0.000 1.234 27 T HN 1.049 nan 8.240 nan 0.000 0.526 28 N N -1.266 117.500 118.700 0.109 0.000 2.708 28 N HA 0.514 5.254 4.740 0.000 0.000 0.257 28 N C -2.813 172.763 175.510 0.109 0.000 1.373 28 N CA -1.801 51.313 53.050 0.107 0.000 0.843 28 N CB 0.919 39.466 38.487 0.100 0.000 1.503 28 N HN 0.249 nan 8.380 nan 0.000 0.504 29 P HA -0.247 nan 4.420 nan 0.000 0.216 29 P C 1.298 178.628 177.300 0.050 0.000 1.157 29 P CA 2.289 65.417 63.100 0.047 0.000 0.880 29 P CB 0.022 31.720 31.700 -0.003 0.000 0.791 30 T N -1.514 113.070 114.554 0.050 0.000 2.759 30 T HA -0.143 4.207 4.350 0.000 0.000 0.269 30 T C 1.743 176.481 174.700 0.064 0.000 1.042 30 T CA 1.169 63.298 62.100 0.049 0.000 1.140 30 T CB -0.884 68.014 68.868 0.050 0.000 0.864 30 T HN -0.062 nan 8.240 nan 0.000 0.455 31 L N 0.502 121.772 121.223 0.079 0.000 2.093 31 L HA -0.011 4.329 4.340 0.000 0.000 0.208 31 L C 2.824 179.758 176.870 0.108 0.000 1.085 31 L CA 0.768 55.659 54.840 0.085 0.000 0.755 31 L CB -0.464 41.646 42.059 0.085 0.000 0.904 31 L HN 0.203 nan 8.230 nan 0.000 0.435 32 V N 0.064 120.060 119.914 0.138 0.000 2.307 32 V HA -0.257 3.863 4.120 0.000 0.000 0.245 32 V C 2.770 178.977 176.094 0.189 0.000 1.045 32 V CA 1.746 64.163 62.300 0.195 0.000 1.024 32 V CB -0.791 31.191 31.823 0.264 0.000 0.651 32 V HN 0.463 nan 8.190 nan 0.000 0.449 33 A N -0.310 122.570 122.820 0.101 0.000 1.883 33 A HA -0.277 4.043 4.320 0.000 0.000 0.217 33 A C 2.299 179.948 177.584 0.108 0.000 1.186 33 A CA 2.178 54.260 52.037 0.075 0.000 0.624 33 A CB -0.500 18.512 19.000 0.021 0.000 0.822 33 A HN 0.524 nan 8.150 nan 0.000 0.444 34 K N -0.542 119.905 120.400 0.080 0.000 2.032 34 K HA -0.136 4.184 4.320 0.000 0.000 0.209 34 K C 2.332 178.962 176.600 0.051 0.000 1.048 34 K CA 1.244 57.566 56.287 0.058 0.000 0.927 34 K CB -0.361 32.167 32.500 0.046 0.000 0.712 34 K HN 0.462 nan 8.250 nan 0.000 0.441 35 A N 0.574 123.427 122.820 0.055 0.000 1.908 35 A HA -0.157 4.163 4.320 0.000 0.000 0.218 35 A C 1.960 179.484 177.584 -0.100 0.000 1.181 35 A CA 1.337 53.361 52.037 -0.021 0.000 0.627 35 A CB -0.694 18.293 19.000 -0.021 0.000 0.818 35 A HN 0.234 nan 8.150 nan 0.000 0.445 36 F N -0.129 119.741 119.950 -0.134 0.000 2.206 36 F HA -0.009 4.518 4.527 0.000 0.000 0.298 36 F C 2.727 178.491 175.800 -0.060 0.000 1.090 36 F CA 0.889 58.819 58.000 -0.117 0.000 1.323 36 F CB -0.162 38.773 39.000 -0.110 0.000 1.028 36 F HN 0.270 nan 8.300 nan 0.000 0.492 37 A N 0.033 122.926 122.820 0.121 0.000 1.877 37 A HA -0.120 4.200 4.320 0.000 0.000 0.216 37 A C 2.373 179.969 177.584 0.019 0.000 1.186 37 A CA 1.716 53.791 52.037 0.063 0.000 0.620 37 A CB -1.312 17.717 19.000 0.048 0.000 0.822 37 A HN 0.299 nan 8.150 nan 0.000 0.443 38 A N 0.657 123.475 122.820 -0.003 0.000 1.972 38 A HA -0.158 4.162 4.320 0.000 0.000 0.219 38 A C 2.003 179.559 177.584 -0.047 0.000 1.169 38 A CA 1.806 53.827 52.037 -0.026 0.000 0.635 38 A CB -0.462 18.517 19.000 -0.035 0.000 0.810 38 A HN 0.717 nan 8.150 nan 0.000 0.446 39 K N -1.463 118.890 120.400 -0.079 0.000 2.404 39 K HA 0.319 4.639 4.320 0.000 0.000 0.194 39 K C 0.852 177.417 176.600 -0.058 0.000 1.023 39 K CA 0.533 56.761 56.287 -0.099 0.000 1.094 39 K CB -0.389 31.995 32.500 -0.194 0.000 0.841 39 K HN 0.741 nan 8.250 nan 0.000 0.523 40 G N 1.808 110.596 108.800 -0.020 0.000 2.350 40 G HA2 -0.271 3.689 3.960 0.000 0.000 0.298 40 G HA3 -0.271 3.689 3.960 0.000 0.000 0.298 40 G C -0.870 174.048 174.900 0.029 0.000 1.037 40 G CA 0.359 45.466 45.100 0.011 0.000 1.074 40 G HN 0.558 nan 8.290 nan 0.000 0.511 41 E N -0.618 119.625 120.200 0.073 0.000 2.288 41 E HA 0.654 5.004 4.350 0.000 0.000 0.268 41 E C 0.426 177.182 176.600 0.260 0.000 0.885 41 E CA -0.558 55.924 56.400 0.136 0.000 0.767 41 E CB 1.782 31.531 29.700 0.081 0.000 1.220 41 E HN 0.673 nan 8.360 nan 0.000 0.427 42 A N 2.046 124.975 122.820 0.181 0.000 2.477 42 A HA 0.168 4.488 4.320 0.000 0.000 0.246 42 A C -0.391 177.245 177.584 0.087 0.000 1.078 42 A CA -0.147 51.957 52.037 0.112 0.000 0.770 42 A CB 0.059 19.095 19.000 0.060 0.000 1.011 42 A HN 0.394 nan 8.150 nan 0.000 0.494 43 L N 4.377 125.523 121.223 -0.128 0.000 2.315 43 L HA 0.406 4.746 4.340 0.000 0.000 0.278 43 L C 0.657 177.358 176.870 -0.280 0.000 1.088 43 L CA 0.403 54.939 54.840 -0.506 0.000 0.899 43 L CB -0.117 41.562 42.059 -0.635 0.000 1.277 43 L HN 0.804 nan 8.230 nan 0.000 0.431 44 T N -0.664 113.793 114.554 -0.161 0.000 2.937 44 T HA 0.420 4.770 4.350 0.000 0.000 0.283 44 T C 0.896 175.579 174.700 -0.028 0.000 1.012 44 T CA -0.589 61.468 62.100 -0.072 0.000 0.997 44 T CB 1.086 69.951 68.868 -0.004 0.000 1.136 44 T HN 0.534 nan 8.240 nan 0.000 0.551 45 E N 0.472 120.670 120.200 -0.004 0.000 2.058 45 E HA -0.187 4.163 4.350 0.000 0.000 0.194 45 E C 1.962 178.656 176.600 0.156 0.000 0.997 45 E CA 1.592 58.029 56.400 0.063 0.000 0.801 45 E CB -0.127 29.592 29.700 0.031 0.000 0.746 45 E HN 0.727 nan 8.360 nan 0.000 0.450 46 E N 1.033 121.296 120.200 0.104 0.000 2.058 46 E HA -0.188 4.162 4.350 0.000 0.000 0.194 46 E C 1.937 178.626 176.600 0.148 0.000 0.997 46 E CA 1.354 57.820 56.400 0.110 0.000 0.801 46 E CB -0.363 29.383 29.700 0.077 0.000 0.746 46 E HN 0.297 nan 8.360 nan 0.000 0.450 47 A N 0.298 123.221 122.820 0.172 0.000 1.969 47 A HA -0.139 4.181 4.320 0.000 0.000 0.218 47 A C 2.071 179.887 177.584 0.388 0.000 1.169 47 A CA 1.167 53.375 52.037 0.285 0.000 0.635 47 A CB -0.746 18.478 19.000 0.373 0.000 0.810 47 A HN 0.318 nan 8.150 nan 0.000 0.445 48 F N 1.115 121.120 119.950 0.091 0.000 2.102 48 F HA -0.063 4.464 4.527 0.000 0.000 0.298 48 F C 2.480 178.374 175.800 0.156 0.000 1.105 48 F CA 1.253 59.300 58.000 0.079 0.000 1.239 48 F CB -0.548 38.411 39.000 -0.068 0.000 0.991 48 F HN 0.236 nan 8.300 nan 0.000 0.474 49 A N 0.434 123.298 122.820 0.072 0.000 1.902 49 A HA -0.037 4.283 4.320 0.000 0.000 0.217 49 A C 2.398 179.960 177.584 -0.036 0.000 1.181 49 A CA 1.791 53.810 52.037 -0.030 0.000 0.623 49 A CB -1.582 17.471 19.000 0.088 0.000 0.818 49 A HN 0.525 nan 8.150 nan 0.000 0.443 50 A N -1.270 121.579 122.820 0.048 0.000 1.930 50 A HA -0.125 4.195 4.320 0.000 0.000 0.217 50 A C 2.001 179.591 177.584 0.010 0.000 1.175 50 A CA 2.006 54.066 52.037 0.039 0.000 0.627 50 A CB -0.778 18.268 19.000 0.078 0.000 0.815 50 A HN 0.728 nan 8.150 nan 0.000 0.443 51 H N 0.009 119.063 119.070 -0.027 0.000 2.299 51 H HA 0.020 4.576 4.556 0.000 0.000 0.302 51 H C 1.804 177.036 175.328 -0.161 0.000 1.078 51 H CA 1.916 57.928 56.048 -0.060 0.000 1.323 51 H CB -0.216 29.611 29.762 0.108 0.000 1.381 51 H HN 0.338 nan 8.280 nan 0.000 0.498 52 L N 0.000 121.086 121.223 -0.229 0.000 2.042 52 L HA -0.200 4.140 4.340 0.000 0.000 0.210 52 L C 2.749 179.448 176.870 -0.285 0.000 1.076 52 L CA 1.777 56.434 54.840 -0.304 0.000 0.749 52 L CB -0.473 41.357 42.059 -0.381 0.000 0.893 52 L HN 0.330 nan 8.230 nan 0.000 0.432 53 R N 0.487 120.861 120.500 -0.211 0.000 2.092 53 R HA -0.146 4.194 4.340 0.000 0.000 0.231 53 R C 2.358 178.507 176.300 -0.253 0.000 1.119 53 R CA 1.287 57.267 56.100 -0.201 0.000 0.970 53 R CB -0.199 30.075 30.300 -0.043 0.000 0.864 53 R HN 0.297 nan 8.270 nan 0.000 0.440 54 A N 1.340 124.016 122.820 -0.240 0.000 1.908 54 A HA -0.167 4.153 4.320 0.000 0.000 0.218 54 A C 2.149 179.550 177.584 -0.306 0.000 1.181 54 A CA 1.588 53.471 52.037 -0.257 0.000 0.627 54 A CB -0.524 18.300 19.000 -0.294 0.000 0.818 54 A HN 0.387 nan 8.150 nan 0.000 0.445 55 I N -0.715 119.631 120.570 -0.372 0.000 2.142 55 I HA -0.321 3.849 4.170 0.000 0.000 0.240 55 I C 2.571 178.501 176.117 -0.311 0.000 1.078 55 I CA 1.267 62.368 61.300 -0.333 0.000 1.343 55 I CB -0.589 37.220 38.000 -0.318 0.000 1.046 55 I HN 0.388 nan 8.210 nan 0.000 0.405 56 C N 0.703 119.771 119.300 -0.387 0.000 2.401 56 C HA -0.165 4.295 4.460 0.000 0.000 0.276 56 C C 2.724 177.499 174.990 -0.360 0.000 1.233 56 C CA 0.818 59.547 59.018 -0.483 0.000 1.753 56 C CB -1.043 26.067 27.740 -1.048 0.000 2.029 56 C HN 0.494 nan 8.230 nan 0.000 0.478 57 E N 0.230 120.248 120.200 -0.303 0.000 2.152 57 E HA -0.104 4.247 4.350 0.000 0.000 0.192 57 E C 2.203 178.720 176.600 -0.138 0.000 0.983 57 E CA 1.385 57.689 56.400 -0.159 0.000 0.818 57 E CB -0.594 29.040 29.700 -0.110 0.000 0.758 57 E HN 0.649 nan 8.360 nan 0.000 0.467 58 T N 0.719 115.171 114.554 -0.170 0.000 2.896 58 T HA -0.062 4.288 4.350 0.000 0.000 0.263 58 T C 1.989 176.600 174.700 -0.147 0.000 1.050 58 T CA 1.020 63.029 62.100 -0.151 0.000 1.140 58 T CB -0.080 68.683 68.868 -0.174 0.000 0.877 58 T HN 0.034 nan 8.240 nan 0.000 0.457 59 V N 0.752 120.562 119.914 -0.174 0.000 2.599 59 V HA 0.325 4.445 4.120 0.000 0.000 0.245 59 V C 1.628 177.644 176.094 -0.129 0.000 1.046 59 V CA 1.568 63.768 62.300 -0.168 0.000 1.065 59 V CB -0.799 30.894 31.823 -0.217 0.000 0.703 59 V HN 0.691 nan 8.190 nan 0.000 0.464 60 G N -0.201 108.526 108.800 -0.121 0.000 2.221 60 G HA2 -0.050 3.910 3.960 0.000 0.000 0.265 60 G HA3 -0.050 3.910 3.960 0.000 0.000 0.265 60 G C 0.434 175.298 174.900 -0.060 0.000 1.041 60 G CA 0.548 45.607 45.100 -0.069 0.000 0.807 60 G HN 1.488 nan 8.290 nan 0.000 0.502 61 G N -1.125 107.613 108.800 -0.102 0.000 2.721 61 G HA2 0.838 4.798 3.960 0.000 0.000 0.296 61 G HA3 0.838 4.798 3.960 0.000 0.000 0.296 61 G C -3.018 171.800 174.900 -0.137 0.000 1.383 61 G CA -0.378 44.663 45.100 -0.099 0.000 0.788 61 G HN 0.251 nan 8.290 nan 0.000 0.500 62 P HA 0.315 nan 4.420 nan 0.000 0.268 62 P C -0.668 176.485 177.300 -0.245 0.000 1.205 62 P CA 0.019 63.045 63.100 -0.124 0.000 0.771 62 P CB 1.474 33.163 31.700 -0.017 0.000 0.858 63 V N 2.936 122.758 119.914 -0.153 0.000 2.482 63 V HA 0.187 4.307 4.120 0.000 0.000 0.295 63 V C 0.295 176.342 176.094 -0.077 0.000 1.026 63 V CA -0.420 61.787 62.300 -0.154 0.000 0.856 63 V CB 1.717 33.441 31.823 -0.166 0.000 1.001 63 V HN 0.477 nan 8.190 nan 0.000 0.424 64 S N 3.518 119.185 115.700 -0.055 0.000 2.537 64 S HA 0.781 5.251 4.470 0.000 0.000 0.275 64 S C 0.182 174.797 174.600 0.025 0.000 1.272 64 S CA -0.255 57.939 58.200 -0.009 0.000 1.050 64 S CB 1.379 64.577 63.200 -0.004 0.000 0.961 64 S HN 1.059 nan 8.310 nan 0.000 0.496 65 A N 2.669 125.522 122.820 0.054 0.000 2.371 65 A HA 0.611 4.931 4.320 0.000 0.000 0.311 65 A C -0.492 177.156 177.584 0.107 0.000 1.068 65 A CA -0.732 51.367 52.037 0.102 0.000 0.744 65 A CB 1.000 20.075 19.000 0.125 0.000 1.239 65 A HN 0.761 nan 8.150 nan 0.000 0.435 66 E N 1.471 121.742 120.200 0.118 0.000 2.216 66 E HA 0.481 4.831 4.350 0.000 0.000 0.279 66 E C -0.214 176.429 176.600 0.072 0.000 0.997 66 E CA -0.611 55.843 56.400 0.089 0.000 0.817 66 E CB 1.311 31.062 29.700 0.085 0.000 1.096 66 E HN 0.720 nan 8.360 nan 0.000 0.393 67 V N 2.084 122.030 119.914 0.054 0.000 2.686 67 V HA 0.295 4.415 4.120 0.000 0.000 0.295 67 V C 0.733 176.837 176.094 0.017 0.000 1.057 67 V CA 0.346 62.666 62.300 0.033 0.000 1.012 67 V CB 1.298 33.139 31.823 0.031 0.000 1.006 67 V HN 0.887 nan 8.190 nan 0.000 0.477 68 T N 0.530 115.082 114.554 -0.004 0.000 3.023 68 T HA 0.504 4.854 4.350 0.000 0.000 0.253 68 T C 0.800 175.493 174.700 -0.011 0.000 1.038 68 T CA 0.462 62.555 62.100 -0.012 0.000 0.962 68 T CB 0.047 68.894 68.868 -0.035 0.000 1.018 68 T HN 1.455 nan 8.240 nan 0.000 0.521 69 A N 1.007 123.823 122.820 -0.008 0.000 2.346 69 A HA 0.718 5.038 4.320 0.000 0.000 0.252 69 A C 0.717 178.300 177.584 -0.002 0.000 1.089 69 A CA -0.413 51.620 52.037 -0.007 0.000 0.797 69 A CB 0.195 19.192 19.000 -0.005 0.000 1.047 69 A HN 0.482 nan 8.150 nan 0.000 0.494 70 L N -0.425 120.796 121.223 -0.003 0.000 3.086 70 L HA 0.193 4.533 4.340 0.000 0.000 0.274 70 L C 0.431 177.300 176.870 -0.002 0.000 1.184 70 L CA 0.011 54.850 54.840 -0.002 0.000 1.002 70 L CB 0.086 42.142 42.059 -0.004 0.000 1.383 70 L HN 0.911 nan 8.230 nan 0.000 0.582 71 E N 0.247 120.446 120.200 -0.002 0.000 2.231 71 E HA 0.533 4.883 4.350 0.000 0.000 0.277 71 E C 0.904 177.505 176.600 0.002 0.000 0.999 71 E CA 0.074 56.473 56.400 -0.001 0.000 0.827 71 E CB 2.037 31.736 29.700 -0.003 0.000 1.101 71 E HN 0.063 nan 8.360 nan 0.000 0.393 72 A N 3.698 126.520 122.820 0.003 0.000 1.892 72 A HA -0.276 4.044 4.320 0.000 0.000 0.218 72 A C 1.933 179.521 177.584 0.006 0.000 1.188 72 A CA 1.941 53.982 52.037 0.005 0.000 0.631 72 A CB -0.729 18.273 19.000 0.005 0.000 0.822 72 A HN 0.882 nan 8.150 nan 0.000 0.447 73 E N -0.550 119.653 120.200 0.004 0.000 2.023 73 E HA -0.173 4.177 4.350 0.000 0.000 0.196 73 E C 2.396 178.998 176.600 0.005 0.000 1.003 73 E CA 1.122 57.525 56.400 0.004 0.000 0.809 73 E CB -0.328 29.373 29.700 0.002 0.000 0.755 73 E HN 0.611 nan 8.360 nan 0.000 0.449 74 A N 0.949 123.770 122.820 0.002 0.000 1.940 74 A HA -0.218 4.102 4.320 0.000 0.000 0.219 74 A C 2.160 179.747 177.584 0.004 0.000 1.176 74 A CA 1.539 53.577 52.037 0.001 0.000 0.631 74 A CB -0.496 18.502 19.000 -0.003 0.000 0.814 74 A HN 0.172 nan 8.150 nan 0.000 0.446 75 M N -0.870 118.734 119.600 0.007 0.000 2.086 75 M HA -0.152 4.328 4.480 0.000 0.000 0.261 75 M C 2.148 178.458 176.300 0.017 0.000 1.067 75 M CA 1.601 56.909 55.300 0.012 0.000 1.116 75 M CB -0.504 32.103 32.600 0.013 0.000 1.348 75 M HN 0.271 nan 8.290 nan 0.000 0.407 76 V N 0.375 120.298 119.914 0.016 0.000 2.295 76 V HA -0.268 3.852 4.120 0.000 0.000 0.246 76 V C 2.622 178.727 176.094 0.019 0.000 1.049 76 V CA 2.039 64.350 62.300 0.018 0.000 1.024 76 V CB -1.268 30.564 31.823 0.015 0.000 0.648 76 V HN 0.530 nan 8.190 nan 0.000 0.447 77 A N -0.627 122.202 122.820 0.015 0.000 1.877 77 A HA -0.284 4.036 4.320 0.000 0.000 0.216 77 A C 2.290 179.885 177.584 0.019 0.000 1.186 77 A CA 2.077 54.123 52.037 0.015 0.000 0.620 77 A CB -0.549 18.456 19.000 0.009 0.000 0.822 77 A HN 0.600 nan 8.150 nan 0.000 0.443 78 E N -0.806 119.404 120.200 0.017 0.000 2.110 78 E HA -0.117 4.233 4.350 0.000 0.000 0.193 78 E C 2.065 178.688 176.600 0.038 0.000 0.988 78 E CA 0.863 57.276 56.400 0.022 0.000 0.804 78 E CB -0.339 29.368 29.700 0.012 0.000 0.745 78 E HN 0.562 nan 8.360 nan 0.000 0.458 79 G N 0.570 109.393 108.800 0.038 0.000 2.408 79 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 79 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 79 G C 1.585 176.515 174.900 0.049 0.000 1.150 79 G CA 0.472 45.601 45.100 0.047 0.000 0.776 79 G HN 0.150 nan 8.290 nan 0.000 0.542 80 R N -0.190 120.334 120.500 0.039 0.000 2.075 80 R HA 0.067 4.407 4.340 0.000 0.000 0.232 80 R C 2.801 179.127 176.300 0.043 0.000 1.126 80 R CA 0.934 57.056 56.100 0.037 0.000 0.963 80 R CB -0.222 30.094 30.300 0.028 0.000 0.858 80 R HN 0.236 nan 8.270 nan 0.000 0.435 81 R N 0.424 120.952 120.500 0.047 0.000 2.081 81 R HA -0.080 4.260 4.340 0.000 0.000 0.235 81 R C 2.303 178.653 176.300 0.084 0.000 1.131 81 R CA 1.173 57.308 56.100 0.059 0.000 0.960 81 R CB -0.297 30.036 30.300 0.055 0.000 0.856 81 R HN 0.219 nan 8.270 nan 0.000 0.436 82 L N -0.126 121.153 121.223 0.094 0.000 2.056 82 L HA -0.114 4.226 4.340 0.000 0.000 0.207 82 L C 2.678 179.602 176.870 0.089 0.000 1.078 82 L CA 1.146 56.057 54.840 0.119 0.000 0.749 82 L CB -0.581 41.553 42.059 0.125 0.000 0.901 82 L HN 0.225 nan 8.230 nan 0.000 0.433 83 A N 0.181 123.044 122.820 0.072 0.000 1.933 83 A HA -0.166 4.154 4.320 0.000 0.000 0.218 83 A C 2.435 180.050 177.584 0.052 0.000 1.175 83 A CA 1.665 53.739 52.037 0.061 0.000 0.628 83 A CB -0.660 18.370 19.000 0.051 0.000 0.814 83 A HN 0.402 nan 8.150 nan 0.000 0.444 84 A N -0.490 122.359 122.820 0.048 0.000 2.172 84 A HA 0.063 4.383 4.320 0.000 0.000 0.216 84 A C 1.934 179.544 177.584 0.043 0.000 1.154 84 A CA 1.038 53.096 52.037 0.036 0.000 0.701 84 A CB -0.595 18.426 19.000 0.034 0.000 0.789 84 A HN 0.531 nan 8.150 nan 0.000 0.465 85 I N -1.675 118.934 120.570 0.065 0.000 2.252 85 I HA -0.080 4.090 4.170 0.000 0.000 0.245 85 I C 1.115 177.299 176.117 0.111 0.000 1.102 85 I CA 1.066 62.409 61.300 0.072 0.000 1.385 85 I CB -0.030 38.005 38.000 0.058 0.000 1.064 85 I HN 0.470 nan 8.210 nan 0.000 0.414 86 H N -0.142 118.920 119.070 -0.014 0.000 3.112 86 H HA 0.138 4.694 4.556 0.000 0.000 0.347 86 H C -2.254 173.066 175.328 -0.013 0.000 1.188 86 H CA -1.027 55.007 56.048 -0.023 0.000 1.240 86 H CB 2.349 32.083 29.762 -0.045 0.000 1.920 86 H HN -0.264 nan 8.280 nan 0.000 0.535 87 P HA -0.085 nan 4.420 nan 0.000 0.225 87 P C 0.461 177.818 177.300 0.093 0.000 1.148 87 P CA 0.837 63.897 63.100 -0.067 0.000 0.779 87 P CB 0.551 32.152 31.700 -0.165 0.000 0.780 88 N N -0.454 118.437 118.700 0.318 0.000 2.422 88 N HA 0.047 4.787 4.740 0.000 0.000 0.181 88 N C 0.777 176.347 175.510 0.100 0.000 1.080 88 N CA 0.169 53.336 53.050 0.195 0.000 0.893 88 N CB -0.214 38.367 38.487 0.157 0.000 0.973 88 N HN 0.152 nan 8.380 nan 0.000 0.456 89 I N 1.711 122.350 120.570 0.114 0.000 2.618 89 I HA -0.003 4.167 4.170 0.000 0.000 0.284 89 I C 0.259 176.414 176.117 0.064 0.000 1.146 89 I CA 0.091 61.428 61.300 0.060 0.000 1.425 89 I CB 0.168 38.210 38.000 0.070 0.000 1.383 89 I HN -0.280 nan 8.210 nan 0.000 0.562 90 V N 7.567 127.509 119.914 0.047 0.000 2.459 90 V HA 0.327 4.447 4.120 0.000 0.000 0.295 90 V C 0.149 176.281 176.094 0.064 0.000 1.029 90 V CA -0.807 61.534 62.300 0.069 0.000 0.874 90 V CB 2.221 34.064 31.823 0.034 0.000 0.985 90 V HN 0.407 nan 8.190 nan 0.000 0.438 91 V N 4.667 124.630 119.914 0.081 0.000 2.461 91 V HA 0.331 4.451 4.120 0.000 0.000 0.275 91 V C 0.193 176.333 176.094 0.076 0.000 1.047 91 V CA -0.546 61.799 62.300 0.075 0.000 0.955 91 V CB 1.255 33.120 31.823 0.071 0.000 0.988 91 V HN 0.808 nan 8.190 nan 0.000 0.471 92 K N 5.151 125.593 120.400 0.070 0.000 2.240 92 K HA 0.678 4.999 4.320 0.000 0.000 0.271 92 K C -1.209 175.429 176.600 0.063 0.000 1.018 92 K CA -0.437 55.891 56.287 0.070 0.000 0.874 92 K CB 0.825 33.368 32.500 0.071 0.000 1.098 92 K HN 0.593 nan 8.250 nan 0.000 0.458 93 L N 5.851 127.108 121.223 0.057 0.000 2.354 93 L HA 0.585 4.925 4.340 0.000 0.000 0.269 93 L C -2.205 174.684 176.870 0.032 0.000 1.005 93 L CA -2.482 52.383 54.840 0.042 0.000 0.819 93 L CB 2.044 44.126 42.059 0.038 0.000 1.311 93 L HN 0.590 nan 8.230 nan 0.000 0.423 94 P HA 0.083 nan 4.420 nan 0.000 0.279 94 P C -0.630 176.672 177.300 0.002 0.000 1.239 94 P CA -0.302 62.801 63.100 0.005 0.000 0.789 94 P CB 0.851 32.553 31.700 0.004 0.000 0.933 95 T N 3.156 117.704 114.554 -0.009 0.000 2.978 95 T HA 0.329 4.679 4.350 0.000 0.000 0.278 95 T C 0.599 175.299 174.700 0.000 0.000 0.945 95 T CA 0.249 62.346 62.100 -0.005 0.000 1.070 95 T CB -0.853 68.005 68.868 -0.017 0.000 0.948 95 T HN 0.584 nan 8.240 nan 0.000 0.617 96 T N -0.404 114.151 114.554 0.002 0.000 2.787 96 T HA 0.433 4.784 4.350 0.000 0.000 0.297 96 T C 0.925 175.626 174.700 0.001 0.000 1.221 96 T CA -1.035 61.065 62.100 0.001 0.000 1.006 96 T CB 1.614 70.482 68.868 -0.001 0.000 1.328 96 T HN 0.233 nan 8.240 nan 0.000 0.509 97 E N 0.327 120.527 120.200 -0.001 0.000 2.049 97 E HA -0.191 4.159 4.350 0.000 0.000 0.198 97 E C 1.919 178.520 176.600 0.001 0.000 1.007 97 E CA 1.582 57.981 56.400 -0.000 0.000 0.809 97 E CB -0.035 29.664 29.700 -0.002 0.000 0.749 97 E HN 0.600 nan 8.360 nan 0.000 0.450 98 E N 0.053 120.253 120.200 0.001 0.000 2.085 98 E HA -0.150 4.200 4.350 0.000 0.000 0.194 98 E C 2.251 178.855 176.600 0.006 0.000 0.994 98 E CA 1.161 57.563 56.400 0.003 0.000 0.801 98 E CB -0.639 29.062 29.700 0.002 0.000 0.743 98 E HN 0.382 nan 8.360 nan 0.000 0.453 99 G N 1.400 110.204 108.800 0.007 0.000 2.442 99 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 99 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 99 G C 1.741 176.648 174.900 0.012 0.000 1.141 99 G CA 0.540 45.647 45.100 0.011 0.000 0.763 99 G HN 0.166 nan 8.290 nan 0.000 0.554 100 L N -0.271 120.958 121.223 0.009 0.000 2.056 100 L HA -0.053 4.287 4.340 0.000 0.000 0.207 100 L C 3.006 179.881 176.870 0.009 0.000 1.078 100 L CA 1.337 56.182 54.840 0.008 0.000 0.749 100 L CB -0.341 41.721 42.059 0.005 0.000 0.901 100 L HN 0.231 nan 8.230 nan 0.000 0.433 101 K N 0.084 120.489 120.400 0.007 0.000 2.026 101 K HA -0.148 4.172 4.320 0.000 0.000 0.208 101 K C 2.220 178.826 176.600 0.010 0.000 1.048 101 K CA 1.465 57.756 56.287 0.007 0.000 0.929 101 K CB -0.267 32.236 32.500 0.005 0.000 0.713 101 K HN 0.260 nan 8.250 nan 0.000 0.439 102 A N 1.007 123.834 122.820 0.012 0.000 1.898 102 A HA -0.205 4.115 4.320 0.000 0.000 0.216 102 A C 2.394 179.990 177.584 0.020 0.000 1.181 102 A CA 1.587 53.634 52.037 0.016 0.000 0.620 102 A CB -1.158 17.852 19.000 0.018 0.000 0.819 102 A HN 0.559 nan 8.150 nan 0.000 0.442 103 C N -0.603 118.709 119.300 0.021 0.000 2.413 103 C HA -0.107 4.353 4.460 0.000 0.000 0.276 103 C C 2.653 177.656 174.990 0.020 0.000 1.248 103 C CA 1.776 60.809 59.018 0.025 0.000 1.742 103 C CB -0.884 26.871 27.740 0.025 0.000 2.017 103 C HN 0.519 nan 8.230 nan 0.000 0.481 104 K N 0.864 121.273 120.400 0.015 0.000 2.009 104 K HA -0.117 4.203 4.320 0.000 0.000 0.210 104 K C 2.311 178.918 176.600 0.012 0.000 1.049 104 K CA 1.729 58.022 56.287 0.011 0.000 0.929 104 K CB -0.592 31.913 32.500 0.008 0.000 0.714 104 K HN 0.611 nan 8.250 nan 0.000 0.440 105 R N 0.111 120.618 120.500 0.013 0.000 2.073 105 R HA -0.050 4.290 4.340 0.000 0.000 0.234 105 R C 2.589 178.899 176.300 0.017 0.000 1.134 105 R CA 1.468 57.576 56.100 0.013 0.000 0.952 105 R CB -0.424 29.883 30.300 0.012 0.000 0.850 105 R HN 0.136 nan 8.270 nan 0.000 0.433 106 L N 0.596 121.832 121.223 0.021 0.000 2.027 106 L HA -0.161 4.179 4.340 0.000 0.000 0.206 106 L C 2.667 179.553 176.870 0.027 0.000 1.074 106 L CA 1.545 56.401 54.840 0.027 0.000 0.745 106 L CB -0.590 41.489 42.059 0.034 0.000 0.898 106 L HN 0.304 nan 8.230 nan 0.000 0.433 107 S N 0.169 115.885 115.700 0.026 0.000 2.399 107 S HA -0.129 4.341 4.470 0.000 0.000 0.231 107 S C 2.056 176.665 174.600 0.016 0.000 1.022 107 S CA 0.781 58.995 58.200 0.023 0.000 0.983 107 S CB -0.460 62.751 63.200 0.018 0.000 0.803 107 S HN 0.341 nan 8.310 nan 0.000 0.480 108 A N 1.560 124.388 122.820 0.013 0.000 2.168 108 A HA 0.052 4.372 4.320 0.000 0.000 0.215 108 A C 1.758 179.349 177.584 0.011 0.000 1.152 108 A CA 0.883 52.926 52.037 0.010 0.000 0.716 108 A CB -0.337 18.668 19.000 0.008 0.000 0.794 108 A HN 0.725 nan 8.150 nan 0.000 0.465 109 E N -1.459 118.750 120.200 0.014 0.000 2.501 109 E HA 0.337 4.687 4.350 0.000 0.000 0.200 109 E C 0.925 177.534 176.600 0.016 0.000 1.016 109 E CA 0.170 56.579 56.400 0.014 0.000 0.921 109 E CB 0.185 29.894 29.700 0.016 0.000 1.034 109 E HN 0.621 nan 8.360 nan 0.000 0.468 110 G N 1.861 110.672 108.800 0.018 0.000 2.176 110 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 110 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 110 G C 0.240 175.158 174.900 0.030 0.000 0.979 110 G CA -0.205 44.907 45.100 0.020 0.000 0.641 110 G HN 0.274 nan 8.290 nan 0.000 0.530 111 I N 1.554 122.146 120.570 0.035 0.000 2.371 111 I HA 0.236 4.406 4.170 0.000 0.000 0.290 111 I C 0.777 176.932 176.117 0.064 0.000 1.028 111 I CA -0.467 60.863 61.300 0.049 0.000 1.345 111 I CB 0.985 39.013 38.000 0.047 0.000 1.407 111 I HN -0.058 nan 8.210 nan 0.000 0.501 112 K N 5.463 125.916 120.400 0.088 0.000 2.368 112 K HA 0.370 4.690 4.320 0.000 0.000 0.282 112 K C -0.797 175.893 176.600 0.150 0.000 1.035 112 K CA -0.323 56.040 56.287 0.128 0.000 0.973 112 K CB 1.346 33.963 32.500 0.194 0.000 0.957 112 K HN 0.323 nan 8.250 nan 0.000 0.474 113 V N 3.025 123.030 119.914 0.152 0.000 2.495 113 V HA 0.172 4.292 4.120 0.000 0.000 0.298 113 V C -0.116 176.106 176.094 0.214 0.000 1.031 113 V CA -0.946 61.440 62.300 0.142 0.000 0.871 113 V CB 1.503 33.379 31.823 0.088 0.000 0.988 113 V HN 0.788 nan 8.190 nan 0.000 0.432 114 N N 4.824 123.632 118.700 0.179 0.000 2.501 114 N HA 0.344 5.084 4.740 0.000 0.000 0.245 114 N C -0.534 175.043 175.510 0.112 0.000 0.974 114 N CA -0.819 52.338 53.050 0.178 0.000 0.941 114 N CB 0.580 39.114 38.487 0.079 0.000 1.122 114 N HN 0.495 nan 8.380 nan 0.000 0.507 115 M N 2.328 121.989 119.600 0.100 0.000 2.162 115 M HA 0.148 4.628 4.480 0.000 0.000 0.356 115 M C 0.616 176.949 176.300 0.054 0.000 1.303 115 M CA 0.148 55.483 55.300 0.060 0.000 1.116 115 M CB 0.444 33.067 32.600 0.039 0.000 1.632 115 M HN 0.480 nan 8.290 nan 0.000 0.469 116 T N 2.286 116.866 114.554 0.044 0.000 2.807 116 T HA 0.693 5.043 4.350 0.000 0.000 0.277 116 T C 0.401 175.037 174.700 -0.106 0.000 1.006 116 T CA -0.568 61.568 62.100 0.060 0.000 1.006 116 T CB 0.742 69.709 68.868 0.166 0.000 1.274 116 T HN 0.737 nan 8.240 nan 0.000 0.569 117 L N 0.528 121.528 121.223 -0.372 0.000 3.634 117 L HA -0.121 4.219 4.340 0.000 0.000 0.423 117 L C -0.528 175.951 176.870 -0.653 0.000 1.253 117 L CA 0.045 54.432 54.840 -0.755 0.000 0.885 117 L CB -1.468 40.437 42.059 -0.257 0.000 1.789 117 L HN 0.512 nan 8.230 nan 0.000 0.904 118 I N -0.255 119.875 120.570 -0.734 0.000 2.336 118 I HA 0.188 4.358 4.170 0.000 0.000 0.292 118 I C 0.612 176.288 176.117 -0.735 0.000 0.991 118 I CA -0.034 60.987 61.300 -0.465 0.000 1.227 118 I CB 0.949 38.831 38.000 -0.197 0.000 1.366 118 I HN 0.062 nan 8.210 nan 0.000 0.466 119 F N 3.412 123.319 119.950 -0.072 0.000 2.772 119 F HA 0.174 4.701 4.527 0.000 0.000 0.316 119 F C 0.696 176.458 175.800 -0.063 0.000 1.114 119 F CA -0.304 57.657 58.000 -0.064 0.000 1.191 119 F CB 0.493 39.429 39.000 -0.106 0.000 1.065 119 F HN 0.422 nan 8.300 nan 0.000 0.534 120 S N -0.851 114.887 115.700 0.064 0.000 2.550 120 S HA 0.727 5.197 4.470 0.000 0.000 0.270 120 S C 0.464 175.069 174.600 0.009 0.000 1.145 120 S CA -0.298 57.919 58.200 0.029 0.000 0.852 120 S CB 1.592 64.800 63.200 0.014 0.000 1.119 120 S HN 0.010 nan 8.310 nan 0.000 0.465 121 A N 1.817 124.643 122.820 0.010 0.000 1.969 121 A HA -0.035 4.285 4.320 0.000 0.000 0.218 121 A C 1.834 179.419 177.584 0.002 0.000 1.169 121 A CA 1.441 53.481 52.037 0.005 0.000 0.635 121 A CB -1.027 17.979 19.000 0.011 0.000 0.810 121 A HN 0.797 nan 8.150 nan 0.000 0.445 122 N N 0.108 118.809 118.700 0.002 0.000 2.166 122 N HA -0.163 4.577 4.740 0.000 0.000 0.186 122 N C 1.838 177.347 175.510 -0.001 0.000 1.019 122 N CA 1.515 54.565 53.050 -0.000 0.000 0.856 122 N CB -0.420 38.066 38.487 -0.001 0.000 0.993 122 N HN 0.673 nan 8.380 nan 0.000 0.426 123 Q N 0.226 120.025 119.800 -0.001 0.000 2.119 123 Q HA 0.038 4.378 4.340 0.000 0.000 0.201 123 Q C 2.025 178.019 176.000 -0.009 0.000 0.972 123 Q CA 1.359 57.160 55.803 -0.004 0.000 0.847 123 Q CB -0.099 28.638 28.738 -0.003 0.000 0.903 123 Q HN 0.385 nan 8.270 nan 0.000 0.433 124 A N 0.745 123.559 122.820 -0.011 0.000 1.930 124 A HA -0.153 4.167 4.320 0.000 0.000 0.217 124 A C 2.008 179.588 177.584 -0.006 0.000 1.175 124 A CA 0.962 52.993 52.037 -0.010 0.000 0.627 124 A CB -0.450 18.543 19.000 -0.011 0.000 0.815 124 A HN 0.332 nan 8.150 nan 0.000 0.443 125 L N -0.298 120.922 121.223 -0.005 0.000 2.056 125 L HA -0.036 4.304 4.340 0.000 0.000 0.207 125 L C 2.248 179.115 176.870 -0.004 0.000 1.078 125 L CA 1.537 56.375 54.840 -0.004 0.000 0.749 125 L CB -0.506 41.551 42.059 -0.002 0.000 0.901 125 L HN 0.386 nan 8.230 nan 0.000 0.433 126 L N -0.576 120.646 121.223 -0.003 0.000 2.017 126 L HA -0.190 4.150 4.340 0.000 0.000 0.208 126 L C 2.719 179.588 176.870 -0.001 0.000 1.073 126 L CA 1.312 56.151 54.840 -0.002 0.000 0.745 126 L CB -1.044 41.014 42.059 -0.001 0.000 0.894 126 L HN 0.361 nan 8.230 nan 0.000 0.432 127 A N 0.108 122.928 122.820 0.000 0.000 1.892 127 A HA -0.272 4.048 4.320 0.000 0.000 0.218 127 A C 2.521 180.106 177.584 0.002 0.000 1.188 127 A CA 2.158 54.198 52.037 0.004 0.000 0.631 127 A CB -0.878 18.126 19.000 0.006 0.000 0.822 127 A HN 0.441 nan 8.150 nan 0.000 0.447 128 A N -1.040 121.778 122.820 -0.003 0.000 1.877 128 A HA -0.151 4.169 4.320 0.000 0.000 0.216 128 A C 2.180 179.758 177.584 -0.009 0.000 1.186 128 A CA 1.660 53.691 52.037 -0.010 0.000 0.620 128 A CB -0.448 18.544 19.000 -0.013 0.000 0.822 128 A HN 0.337 nan 8.150 nan 0.000 0.443 129 R N -0.222 120.275 120.500 -0.006 0.000 2.120 129 R HA -0.013 4.327 4.340 0.000 0.000 0.234 129 R C 2.125 178.423 176.300 -0.003 0.000 1.123 129 R CA 1.272 57.369 56.100 -0.005 0.000 0.975 129 R CB -1.247 29.050 30.300 -0.004 0.000 0.866 129 R HN 0.523 nan 8.270 nan 0.000 0.446 130 A N -0.959 121.860 122.820 -0.000 0.000 2.167 130 A HA 0.226 4.546 4.320 0.000 0.000 0.214 130 A C 1.261 178.847 177.584 0.003 0.000 1.151 130 A CA 1.179 53.218 52.037 0.003 0.000 0.735 130 A CB -0.001 19.003 19.000 0.006 0.000 0.802 130 A HN 0.396 nan 8.150 nan 0.000 0.467 131 G N -2.426 106.374 108.800 -0.001 0.000 2.159 131 G HA2 0.205 4.165 3.960 0.000 0.000 0.170 131 G HA3 0.205 4.165 3.960 0.000 0.000 0.170 131 G C 0.329 175.228 174.900 -0.002 0.000 1.007 131 G CA 0.028 45.126 45.100 -0.003 0.000 0.672 131 G HN 1.454 nan 8.290 nan 0.000 0.507 132 A N 0.336 123.158 122.820 0.003 0.000 2.511 132 A HA 0.665 4.985 4.320 0.000 0.000 0.242 132 A C 1.487 179.054 177.584 -0.030 0.000 1.069 132 A CA 1.318 53.364 52.037 0.015 0.000 0.763 132 A CB 0.462 19.479 19.000 0.028 0.000 1.001 132 A HN 0.901 nan 8.150 nan 0.000 0.498 133 S N 0.267 115.945 115.700 -0.037 0.000 2.458 133 S HA 0.193 4.663 4.470 0.000 0.000 0.223 133 S C -0.445 173.854 174.600 -0.502 0.000 1.019 133 S CA 0.841 58.882 58.200 -0.264 0.000 0.937 133 S CB -0.142 62.897 63.200 -0.268 0.000 0.788 133 S HN 0.672 nan 8.310 nan 0.000 0.511 134 Y N 0.088 120.394 120.300 0.011 0.000 2.562 134 Y HA 0.583 5.133 4.550 0.000 0.000 0.345 134 Y C -0.585 175.313 175.900 -0.005 0.000 1.045 134 Y CA -1.623 56.477 58.100 -0.001 0.000 1.028 134 Y CB 1.429 39.891 38.460 0.004 0.000 1.297 134 Y HN -0.143 nan 8.280 nan 0.000 0.463 135 V N -1.166 118.831 119.914 0.138 0.000 2.656 135 V HA 0.766 4.886 4.120 0.000 0.000 0.307 135 V C -0.583 175.542 176.094 0.051 0.000 1.051 135 V CA -0.816 61.526 62.300 0.069 0.000 0.893 135 V CB 1.766 33.603 31.823 0.024 0.000 0.999 135 V HN 0.729 nan 8.190 nan 0.000 0.426 136 S N 6.047 121.774 115.700 0.046 0.000 2.426 136 S HA 0.492 4.962 4.470 0.000 0.000 0.236 136 S C -2.521 172.123 174.600 0.075 0.000 1.368 136 S CA -0.895 57.329 58.200 0.041 0.000 1.154 136 S CB 0.942 64.189 63.200 0.078 0.000 1.037 136 S HN 0.828 nan 8.310 nan 0.000 0.481 137 P HA 0.295 nan 4.420 nan 0.000 0.278 137 P C -0.978 176.358 177.300 0.060 0.000 1.238 137 P CA -0.485 62.605 63.100 -0.018 0.000 0.794 137 P CB 0.486 32.156 31.700 -0.050 0.000 0.955 138 F N 2.347 122.080 119.950 -0.362 0.000 2.350 138 F HA 0.149 4.676 4.527 0.000 0.000 0.365 138 F C 1.356 177.096 175.800 -0.100 0.000 1.122 138 F CA -0.381 57.489 58.000 -0.216 0.000 1.139 138 F CB 0.343 39.229 39.000 -0.190 0.000 1.220 138 F HN 0.078 nan 8.300 nan 0.000 0.499 139 L N 2.811 123.984 121.223 -0.084 0.000 2.044 139 L HA 0.030 4.370 4.340 0.000 0.000 0.205 139 L C 2.524 179.362 176.870 -0.053 0.000 1.075 139 L CA 1.790 56.533 54.840 -0.161 0.000 0.747 139 L CB -1.220 40.515 42.059 -0.541 0.000 0.903 139 L HN 0.728 nan 8.230 nan 0.000 0.435 140 G N -0.787 107.979 108.800 -0.056 0.000 2.422 140 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 140 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 140 G C 1.788 176.807 174.900 0.199 0.000 1.146 140 G CA 0.411 45.592 45.100 0.134 0.000 0.769 140 G HN 0.285 nan 8.290 nan 0.000 0.547 141 R N -0.239 120.420 120.500 0.265 0.000 2.189 141 R HA 0.057 4.397 4.340 0.000 0.000 0.218 141 R C 2.492 178.938 176.300 0.242 0.000 1.074 141 R CA 0.627 56.900 56.100 0.288 0.000 0.991 141 R CB -0.244 30.322 30.300 0.443 0.000 0.883 141 R HN 0.319 nan 8.270 nan 0.000 0.457 142 V N 1.398 121.478 119.914 0.276 0.000 2.323 142 V HA -0.194 3.926 4.120 0.000 0.000 0.244 142 V C 1.565 177.805 176.094 0.242 0.000 1.041 142 V CA 1.758 64.206 62.300 0.245 0.000 1.025 142 V CB -0.326 31.654 31.823 0.261 0.000 0.656 142 V HN 0.218 nan 8.190 nan 0.000 0.451 143 D N 0.231 120.769 120.400 0.231 0.000 2.149 143 D HA -0.185 4.455 4.640 0.000 0.000 0.198 143 D C 1.791 178.200 176.300 0.181 0.000 0.990 143 D CA 1.375 55.505 54.000 0.217 0.000 0.839 143 D CB -0.330 40.614 40.800 0.240 0.000 0.948 143 D HN 0.400 nan 8.370 nan 0.000 0.460 144 D N -0.045 120.455 120.400 0.168 0.000 2.263 144 D HA -0.093 4.547 4.640 0.000 0.000 0.208 144 D C 1.510 177.883 176.300 0.122 0.000 0.971 144 D CA 0.309 54.387 54.000 0.131 0.000 0.867 144 D CB 0.027 40.898 40.800 0.119 0.000 0.929 144 D HN 0.201 nan 8.370 nan 0.000 0.492 145 I N 0.025 120.687 120.570 0.155 0.000 3.861 145 I HA 0.021 4.191 4.170 0.000 0.000 0.329 145 I C 0.365 176.661 176.117 0.297 0.000 1.321 145 I CA 0.106 61.513 61.300 0.179 0.000 1.126 145 I CB -0.153 37.918 38.000 0.119 0.000 1.018 145 I HN -0.231 nan 8.210 nan 0.000 0.407 146 S N -0.480 115.351 115.700 0.218 0.000 3.490 146 S HA -0.205 4.265 4.470 0.000 0.000 0.301 146 S C -0.212 174.437 174.600 0.081 0.000 1.233 146 S CA 0.633 58.913 58.200 0.134 0.000 0.914 146 S CB -1.585 61.655 63.200 0.067 0.000 1.047 146 S HN 0.495 nan 8.310 nan 0.000 0.602 147 W N 0.999 122.331 121.300 0.053 0.000 2.647 147 W HA 0.582 5.242 4.660 0.000 0.000 0.353 147 W C -0.029 176.534 176.519 0.073 0.000 1.080 147 W CA -0.649 56.729 57.345 0.055 0.000 1.208 147 W CB 0.459 29.950 29.460 0.053 0.000 1.396 147 W HN -0.038 nan 8.180 nan 0.000 0.573 148 D N 0.716 121.276 120.400 0.266 0.000 2.352 148 D HA 0.176 4.816 4.640 0.000 0.000 0.245 148 D C 1.244 177.674 176.300 0.217 0.000 1.224 148 D CA 0.340 54.458 54.000 0.197 0.000 0.879 148 D CB 1.194 42.070 40.800 0.127 0.000 1.057 148 D HN 0.534 nan 8.370 nan 0.000 0.491 149 G N 2.931 111.852 108.800 0.202 0.000 2.402 149 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 149 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 149 G C 1.432 176.388 174.900 0.093 0.000 1.162 149 G CA 0.623 45.812 45.100 0.147 0.000 0.777 149 G HN 0.584 nan 8.290 nan 0.000 0.539 150 G N 0.353 109.220 108.800 0.112 0.000 2.462 150 G HA2 -0.133 3.827 3.960 0.000 0.000 0.220 150 G HA3 -0.133 3.827 3.960 0.000 0.000 0.220 150 G C 1.644 176.590 174.900 0.076 0.000 1.121 150 G CA 1.224 46.377 45.100 0.088 0.000 0.758 150 G HN 0.410 nan 8.290 nan 0.000 0.559 151 E N -0.456 119.803 120.200 0.099 0.000 2.158 151 E HA 0.027 4.377 4.350 0.000 0.000 0.191 151 E C 2.317 178.971 176.600 0.090 0.000 0.982 151 E CA 0.035 56.492 56.400 0.095 0.000 0.823 151 E CB -0.254 29.518 29.700 0.120 0.000 0.766 151 E HN 0.347 nan 8.360 nan 0.000 0.468 152 L N 0.198 121.479 121.223 0.098 0.000 2.017 152 L HA -0.082 4.258 4.340 0.000 0.000 0.208 152 L C 2.058 178.952 176.870 0.041 0.000 1.073 152 L CA 1.488 56.374 54.840 0.077 0.000 0.745 152 L CB -0.868 41.243 42.059 0.086 0.000 0.894 152 L HN 0.246 nan 8.230 nan 0.000 0.432 153 L N -0.131 121.107 121.223 0.025 0.000 2.079 153 L HA -0.195 4.145 4.340 0.000 0.000 0.210 153 L C 2.748 179.624 176.870 0.011 0.000 1.081 153 L CA 1.840 56.681 54.840 0.001 0.000 0.752 153 L CB -0.794 41.254 42.059 -0.019 0.000 0.896 153 L HN 0.378 nan 8.230 nan 0.000 0.433 154 R N -0.400 120.115 120.500 0.025 0.000 2.070 154 R HA -0.237 4.103 4.340 0.000 0.000 0.233 154 R C 2.328 178.643 176.300 0.024 0.000 1.137 154 R CA 2.059 58.175 56.100 0.026 0.000 0.945 154 R CB -0.331 29.991 30.300 0.037 0.000 0.845 154 R HN 0.573 nan 8.270 nan 0.000 0.430 155 E N 0.139 120.359 120.200 0.032 0.000 2.077 155 E HA -0.173 4.177 4.350 0.000 0.000 0.193 155 E C 2.080 178.691 176.600 0.018 0.000 0.989 155 E CA 1.348 57.766 56.400 0.029 0.000 0.800 155 E CB -0.042 29.682 29.700 0.040 0.000 0.746 155 E HN 0.389 nan 8.360 nan 0.000 0.452 156 I N 0.003 120.581 120.570 0.013 0.000 2.142 156 I HA -0.267 3.903 4.170 0.000 0.000 0.240 156 I C 2.302 178.419 176.117 0.000 0.000 1.078 156 I CA 0.777 62.079 61.300 0.003 0.000 1.343 156 I CB -0.205 37.793 38.000 -0.004 0.000 1.046 156 I HN 0.064 nan 8.210 nan 0.000 0.405 157 V N 0.718 120.632 119.914 -0.001 0.000 2.295 157 V HA -0.283 3.837 4.120 0.000 0.000 0.246 157 V C 2.363 178.457 176.094 0.000 0.000 1.049 157 V CA 1.921 64.219 62.300 -0.003 0.000 1.024 157 V CB -0.723 31.098 31.823 -0.004 0.000 0.648 157 V HN 0.432 nan 8.190 nan 0.000 0.447 158 E N -0.384 119.819 120.200 0.006 0.000 2.038 158 E HA -0.289 4.061 4.350 0.000 0.000 0.195 158 E C 2.199 178.801 176.600 0.005 0.000 1.000 158 E CA 1.816 58.220 56.400 0.007 0.000 0.803 158 E CB -0.262 29.445 29.700 0.012 0.000 0.750 158 E HN 0.575 nan 8.360 nan 0.000 0.448 159 M N 0.887 120.490 119.600 0.006 0.000 2.082 159 M HA -0.226 4.254 4.480 0.000 0.000 0.258 159 M C 2.205 178.504 176.300 -0.001 0.000 1.069 159 M CA 1.676 56.978 55.300 0.004 0.000 1.102 159 M CB -0.150 32.453 32.600 0.004 0.000 1.336 159 M HN 0.093 nan 8.290 nan 0.000 0.404 160 I N 0.017 120.585 120.570 -0.003 0.000 2.208 160 I HA -0.335 3.835 4.170 0.000 0.000 0.245 160 I C 2.785 178.897 176.117 -0.008 0.000 1.097 160 I CA 1.548 62.843 61.300 -0.008 0.000 1.363 160 I CB -0.664 37.330 38.000 -0.011 0.000 1.051 160 I HN 0.561 nan 8.210 nan 0.000 0.413 161 Q N 1.036 120.832 119.800 -0.005 0.000 2.046 161 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 161 Q C 2.340 178.339 176.000 -0.003 0.000 0.975 161 Q CA 1.898 57.698 55.803 -0.005 0.000 0.836 161 Q CB -0.186 28.551 28.738 -0.002 0.000 0.896 161 Q HN 0.368 nan 8.270 nan 0.000 0.428 162 V N 1.737 121.651 119.914 -0.001 0.000 2.332 162 V HA -0.230 3.890 4.120 0.000 0.000 0.248 162 V C 2.272 178.365 176.094 -0.001 0.000 1.055 162 V CA 1.846 64.146 62.300 0.000 0.000 1.038 162 V CB -0.468 31.356 31.823 0.003 0.000 0.651 162 V HN 0.373 nan 8.190 nan 0.000 0.450 163 Q N -0.924 118.875 119.800 -0.002 0.000 2.444 163 Q HA 0.009 4.349 4.340 0.000 0.000 0.206 163 Q C 0.713 176.710 176.000 -0.006 0.000 0.948 163 Q CA 0.244 56.044 55.803 -0.004 0.000 0.946 163 Q CB -0.302 28.434 28.738 -0.004 0.000 1.027 163 Q HN 0.687 nan 8.270 nan 0.000 0.513 164 D N 0.335 120.730 120.400 -0.007 0.000 2.689 164 D HA -0.186 4.454 4.640 0.000 0.000 0.237 164 D C -0.981 175.311 176.300 -0.014 0.000 1.148 164 D CA 0.385 54.379 54.000 -0.010 0.000 0.656 164 D CB -1.129 39.666 40.800 -0.008 0.000 1.050 164 D HN 0.247 nan 8.370 nan 0.000 0.426 165 L N 0.335 121.549 121.223 -0.016 0.000 2.375 165 L HA 0.343 4.683 4.340 0.000 0.000 0.271 165 L C -0.586 176.266 176.870 -0.030 0.000 1.107 165 L CA -1.543 53.284 54.840 -0.022 0.000 0.806 165 L CB 0.652 42.698 42.059 -0.021 0.000 1.146 165 L HN -0.080 nan 8.230 nan 0.000 0.447 166 P HA -0.033 nan 4.420 nan 0.000 0.227 166 P C 0.517 177.770 177.300 -0.079 0.000 1.161 166 P CA 0.213 63.282 63.100 -0.052 0.000 0.788 166 P CB 0.270 31.940 31.700 -0.051 0.000 0.822 167 V N 1.511 121.378 119.914 -0.077 0.000 2.752 167 V HA -0.099 4.021 4.120 0.000 0.000 0.306 167 V C 0.430 176.462 176.094 -0.104 0.000 1.099 167 V CA 0.403 62.641 62.300 -0.104 0.000 1.240 167 V CB -0.275 31.511 31.823 -0.062 0.000 0.887 167 V HN 0.064 nan 8.190 nan 0.000 0.499 168 K N 4.993 125.294 120.400 -0.165 0.000 2.118 168 K HA 0.571 4.891 4.320 0.000 0.000 0.267 168 K C -0.917 175.687 176.600 0.006 0.000 0.991 168 K CA -0.684 55.549 56.287 -0.089 0.000 0.916 168 K CB 1.879 34.302 32.500 -0.129 0.000 1.041 168 K HN 0.556 nan 8.250 nan 0.000 0.455 169 V N 4.378 124.298 119.914 0.009 0.000 2.394 169 V HA 0.322 4.442 4.120 0.000 0.000 0.282 169 V C -0.030 176.054 176.094 -0.017 0.000 1.031 169 V CA -0.670 61.633 62.300 0.005 0.000 0.881 169 V CB 0.982 32.794 31.823 -0.018 0.000 0.982 169 V HN 0.612 nan 8.190 nan 0.000 0.451 170 I N 4.323 124.875 120.570 -0.029 0.000 2.328 170 I HA 0.507 4.677 4.170 0.000 0.000 0.287 170 I C 0.637 176.674 176.117 -0.133 0.000 1.012 170 I CA -0.462 60.767 61.300 -0.120 0.000 1.195 170 I CB 1.539 39.450 38.000 -0.148 0.000 1.350 170 I HN 0.687 nan 8.210 nan 0.000 0.464 171 A N 5.819 128.547 122.820 -0.154 0.000 2.396 171 A HA 0.710 5.030 4.320 0.000 0.000 0.279 171 A C 0.247 177.694 177.584 -0.228 0.000 1.165 171 A CA -0.030 51.906 52.037 -0.169 0.000 0.824 171 A CB 0.162 19.072 19.000 -0.151 0.000 1.100 171 A HN 0.812 nan 8.150 nan 0.000 0.516 172 A N 1.950 124.593 122.820 -0.296 0.000 2.392 172 A HA 0.805 5.125 4.320 0.000 0.000 0.283 172 A C 0.837 178.117 177.584 -0.506 0.000 1.197 172 A CA 0.083 51.856 52.037 -0.438 0.000 0.895 172 A CB 0.498 19.112 19.000 -0.642 0.000 1.400 172 A HN 2.200 nan 8.150 nan 0.000 0.461 173 S N -0.851 114.502 115.700 -0.578 0.000 3.631 173 S HA -0.113 4.357 4.470 0.000 0.000 0.366 173 S C 0.007 174.467 174.600 -0.234 0.000 0.993 173 S CA 0.280 58.259 58.200 -0.369 0.000 1.167 173 S CB -1.665 61.361 63.200 -0.290 0.000 0.909 173 S HN 0.606 nan 8.310 nan 0.000 0.478 174 I N 2.467 122.923 120.570 -0.190 0.000 2.471 174 I HA 0.235 4.405 4.170 0.000 0.000 0.286 174 I C 1.568 177.712 176.117 0.045 0.000 1.079 174 I CA 0.233 61.480 61.300 -0.089 0.000 1.398 174 I CB 0.940 38.885 38.000 -0.091 0.000 1.403 174 I HN 0.378 nan 8.210 nan 0.000 0.530 175 R N 4.535 125.154 120.500 0.199 0.000 2.316 175 R HA 0.146 4.486 4.340 0.000 0.000 0.201 175 R C -0.115 176.198 176.300 0.022 0.000 0.888 175 R CA 0.241 56.389 56.100 0.079 0.000 1.041 175 R CB 0.153 30.540 30.300 0.144 0.000 1.115 175 R HN 0.840 nan 8.270 nan 0.000 0.559 176 H N -4.356 114.711 119.070 -0.006 0.000 2.981 176 H HA 0.369 4.925 4.556 0.000 0.000 0.327 176 H C -2.598 172.696 175.328 -0.056 0.000 1.342 176 H CA -1.800 54.203 56.048 -0.076 0.000 1.123 176 H CB 0.752 30.417 29.762 -0.162 0.000 1.851 176 H HN -0.360 nan 8.280 nan 0.000 0.531 177 P HA -0.148 nan 4.420 nan 0.000 0.217 177 P C 1.265 178.639 177.300 0.123 0.000 1.148 177 P CA 1.202 64.355 63.100 0.088 0.000 0.828 177 P CB 0.247 31.985 31.700 0.062 0.000 0.783 178 R N -1.612 119.049 120.500 0.269 0.000 2.189 178 R HA -0.052 4.288 4.340 0.000 0.000 0.218 178 R C 2.140 178.553 176.300 0.188 0.000 1.074 178 R CA 1.054 57.274 56.100 0.199 0.000 0.991 178 R CB -1.382 29.007 30.300 0.148 0.000 0.883 178 R HN 0.513 nan 8.270 nan 0.000 0.457 179 H N -0.457 118.614 119.070 0.001 0.000 2.353 179 H HA -0.054 4.502 4.556 0.000 0.000 0.300 179 H C 1.999 177.274 175.328 -0.087 0.000 1.090 179 H CA 1.185 57.146 56.048 -0.144 0.000 1.327 179 H CB 0.419 29.961 29.762 -0.367 0.000 1.383 179 H HN -0.114 nan 8.280 nan 0.000 0.508 180 V N 0.224 120.167 119.914 0.049 0.000 2.358 180 V HA -0.243 3.877 4.120 0.000 0.000 0.246 180 V C 2.287 178.378 176.094 -0.004 0.000 1.047 180 V CA 2.171 64.458 62.300 -0.020 0.000 1.035 180 V CB -0.542 31.239 31.823 -0.070 0.000 0.658 180 V HN 0.539 nan 8.190 nan 0.000 0.452 181 T N -0.502 114.066 114.554 0.023 0.000 2.708 181 T HA -0.249 4.101 4.350 0.000 0.000 0.266 181 T C 1.860 176.577 174.700 0.028 0.000 1.037 181 T CA 1.798 63.912 62.100 0.023 0.000 1.146 181 T CB -0.246 68.643 68.868 0.035 0.000 0.865 181 T HN 0.608 nan 8.240 nan 0.000 0.435 182 E N 1.042 121.273 120.200 0.052 0.000 2.085 182 E HA -0.164 4.186 4.350 0.000 0.000 0.194 182 E C 2.388 179.004 176.600 0.026 0.000 0.994 182 E CA 1.110 57.542 56.400 0.052 0.000 0.801 182 E CB -0.244 29.512 29.700 0.093 0.000 0.743 182 E HN 0.482 nan 8.360 nan 0.000 0.453 183 A N 0.911 123.737 122.820 0.010 0.000 1.933 183 A HA -0.086 4.234 4.320 0.000 0.000 0.218 183 A C 2.338 179.911 177.584 -0.018 0.000 1.175 183 A CA 1.741 53.767 52.037 -0.018 0.000 0.628 183 A CB -0.648 18.322 19.000 -0.050 0.000 0.814 183 A HN 0.417 nan 8.150 nan 0.000 0.444 184 A N -0.387 122.425 122.820 -0.013 0.000 1.897 184 A HA 0.056 4.376 4.320 0.000 0.000 0.215 184 A C 2.141 179.723 177.584 -0.002 0.000 1.181 184 A CA 1.304 53.334 52.037 -0.011 0.000 0.620 184 A CB -0.510 18.483 19.000 -0.010 0.000 0.821 184 A HN 0.452 nan 8.150 nan 0.000 0.443 185 L N -0.541 120.685 121.223 0.004 0.000 2.093 185 L HA -0.129 4.211 4.340 0.000 0.000 0.208 185 L C 2.401 179.276 176.870 0.007 0.000 1.085 185 L CA 0.851 55.696 54.840 0.008 0.000 0.755 185 L CB -0.449 41.619 42.059 0.014 0.000 0.904 185 L HN 0.363 nan 8.230 nan 0.000 0.435 186 L N -0.484 120.743 121.223 0.007 0.000 2.201 186 L HA -0.067 4.273 4.340 0.000 0.000 0.212 186 L C 1.474 178.344 176.870 0.000 0.000 1.105 186 L CA 1.004 55.848 54.840 0.005 0.000 0.775 186 L CB -0.564 41.499 42.059 0.006 0.000 0.913 186 L HN 0.561 nan 8.230 nan 0.000 0.440 187 G N -0.745 108.052 108.800 -0.004 0.000 2.143 187 G HA2 -0.148 3.812 3.960 0.000 0.000 0.175 187 G HA3 -0.148 3.812 3.960 0.000 0.000 0.175 187 G C 0.286 175.178 174.900 -0.012 0.000 1.004 187 G CA -0.217 44.879 45.100 -0.006 0.000 0.671 187 G HN 0.473 nan 8.290 nan 0.000 0.512 188 A N -0.051 122.757 122.820 -0.020 0.000 2.483 188 A HA 0.543 4.863 4.320 0.000 0.000 0.238 188 A C 1.102 178.666 177.584 -0.032 0.000 1.070 188 A CA 1.128 53.147 52.037 -0.031 0.000 0.770 188 A CB 0.248 19.220 19.000 -0.047 0.000 1.008 188 A HN 0.307 nan 8.150 nan 0.000 0.497 189 D N 0.328 120.709 120.400 -0.032 0.000 2.162 189 D HA 0.150 4.790 4.640 0.000 0.000 0.203 189 D C 0.176 176.444 176.300 -0.054 0.000 0.967 189 D CA 1.274 55.260 54.000 -0.024 0.000 0.840 189 D CB -0.004 40.795 40.800 -0.002 0.000 0.972 189 D HN 0.539 nan 8.370 nan 0.000 0.482 190 I N -0.499 120.003 120.570 -0.113 0.000 2.894 190 I HA 0.567 4.737 4.170 0.000 0.000 0.302 190 I C -1.383 174.600 176.117 -0.222 0.000 1.188 190 I CA -1.318 59.844 61.300 -0.230 0.000 1.014 190 I CB 2.483 40.191 38.000 -0.487 0.000 1.242 190 I HN -0.198 nan 8.210 nan 0.000 0.430 191 A N 2.220 124.909 122.820 -0.219 0.000 2.374 191 A HA 0.768 5.088 4.320 0.000 0.000 0.305 191 A C -0.772 176.722 177.584 -0.150 0.000 1.053 191 A CA -0.546 51.385 52.037 -0.175 0.000 0.726 191 A CB 1.801 20.718 19.000 -0.138 0.000 1.229 191 A HN 0.590 nan 8.150 nan 0.000 0.431 192 T N 3.648 118.120 114.554 -0.135 0.000 2.807 192 T HA 0.704 5.054 4.350 0.000 0.000 0.279 192 T C -0.413 174.266 174.700 -0.036 0.000 0.993 192 T CA -0.399 61.688 62.100 -0.022 0.000 0.970 192 T CB 0.185 69.037 68.868 -0.028 0.000 0.950 192 T HN 0.950 nan 8.240 nan 0.000 0.441 193 M N 4.220 123.850 119.600 0.050 0.000 2.622 193 M HA 0.726 5.206 4.480 0.000 0.000 0.276 193 M C -3.011 173.360 176.300 0.118 0.000 1.265 193 M CA -2.336 52.986 55.300 0.036 0.000 0.850 193 M CB 2.217 34.807 32.600 -0.017 0.000 1.720 193 M HN 0.213 nan 8.290 nan 0.000 0.465 194 P HA 0.047 nan 4.420 nan 0.000 0.274 194 P C 0.006 177.415 177.300 0.182 0.000 1.237 194 P CA 0.133 63.307 63.100 0.123 0.000 0.793 194 P CB 0.481 32.236 31.700 0.092 0.000 0.977 195 H N 1.975 121.092 119.070 0.079 0.000 2.387 195 H HA -0.178 4.378 4.556 0.000 0.000 0.299 195 H C 1.664 177.054 175.328 0.104 0.000 1.099 195 H CA 2.355 58.439 56.048 0.060 0.000 1.315 195 H CB -0.246 29.501 29.762 -0.026 0.000 1.380 195 H HN 0.454 nan 8.280 nan 0.000 0.513 196 A N 0.483 123.366 122.820 0.105 0.000 1.908 196 A HA -0.120 4.200 4.320 0.000 0.000 0.218 196 A C 2.866 180.476 177.584 0.042 0.000 1.181 196 A CA 1.763 53.837 52.037 0.062 0.000 0.627 196 A CB -0.845 18.214 19.000 0.099 0.000 0.818 196 A HN 0.316 nan 8.150 nan 0.000 0.445 197 V N -1.750 118.203 119.914 0.065 0.000 2.379 197 V HA -0.187 3.933 4.120 0.000 0.000 0.245 197 V C 2.226 178.359 176.094 0.065 0.000 1.044 197 V CA 1.787 64.120 62.300 0.055 0.000 1.036 197 V CB -0.941 30.904 31.823 0.036 0.000 0.664 197 V HN 0.586 nan 8.190 nan 0.000 0.453 198 F N 0.840 120.761 119.950 -0.049 0.000 2.091 198 F HA -0.211 4.316 4.527 0.000 0.000 0.299 198 F C 2.559 178.378 175.800 0.032 0.000 1.103 198 F CA 1.628 59.605 58.000 -0.037 0.000 1.228 198 F CB -0.007 38.902 39.000 -0.151 0.000 0.984 198 F HN -0.001 nan 8.300 nan 0.000 0.477 199 K N -0.296 120.194 120.400 0.149 0.000 2.209 199 K HA -0.218 4.102 4.320 0.000 0.000 0.204 199 K C 1.877 178.591 176.600 0.190 0.000 1.048 199 K CA 1.119 57.521 56.287 0.191 0.000 0.940 199 K CB -0.458 32.026 32.500 -0.026 0.000 0.729 199 K HN 0.303 nan 8.250 nan 0.000 0.451 200 Q N 1.047 120.918 119.800 0.119 0.000 2.311 200 Q HA 0.066 4.406 4.340 0.000 0.000 0.203 200 Q C 1.925 177.976 176.000 0.085 0.000 0.954 200 Q CA 0.612 56.466 55.803 0.086 0.000 0.885 200 Q CB -0.087 28.687 28.738 0.060 0.000 0.963 200 Q HN 0.230 nan 8.270 nan 0.000 0.471 201 L N -0.387 120.896 121.223 0.100 0.000 2.081 201 L HA -0.223 4.117 4.340 0.000 0.000 0.212 201 L C 2.036 178.949 176.870 0.072 0.000 1.080 201 L CA 1.182 56.064 54.840 0.070 0.000 0.754 201 L CB -0.431 41.654 42.059 0.043 0.000 0.893 201 L HN 0.313 nan 8.230 nan 0.000 0.433 202 L N -0.644 120.628 121.223 0.082 0.000 2.341 202 L HA -0.043 4.297 4.340 0.000 0.000 0.214 202 L C 0.963 177.851 176.870 0.030 0.000 1.115 202 L CA 0.293 55.139 54.840 0.009 0.000 0.820 202 L CB -0.010 41.985 42.059 -0.106 0.000 0.944 202 L HN 0.124 nan 8.230 nan 0.000 0.452 203 K N 0.727 121.159 120.400 0.054 0.000 2.412 203 K HA 0.085 4.405 4.320 0.000 0.000 0.284 203 K C -0.515 176.146 176.600 0.101 0.000 1.046 203 K CA 0.317 56.639 56.287 0.058 0.000 0.999 203 K CB 0.227 32.750 32.500 0.040 0.000 0.941 203 K HN 0.018 nan 8.250 nan 0.000 0.474 204 H N 3.931 122.995 119.070 -0.011 0.000 3.137 204 H HA 0.113 4.669 4.556 0.000 0.000 0.336 204 H C -2.505 172.815 175.328 -0.013 0.000 1.055 204 H CA -1.710 54.331 56.048 -0.012 0.000 1.349 204 H CB 2.054 31.807 29.762 -0.015 0.000 1.939 204 H HN 0.269 nan 8.280 nan 0.000 0.487 205 P HA -0.094 nan 4.420 nan 0.000 0.216 205 P C 1.828 179.228 177.300 0.166 0.000 1.150 205 P CA 0.950 64.071 63.100 0.035 0.000 0.843 205 P CB 0.436 32.089 31.700 -0.077 0.000 0.787 206 L N -1.646 119.820 121.223 0.405 0.000 2.201 206 L HA -0.129 4.211 4.340 0.000 0.000 0.212 206 L C 2.167 179.091 176.870 0.091 0.000 1.105 206 L CA 1.485 56.450 54.840 0.209 0.000 0.775 206 L CB -1.250 40.908 42.059 0.165 0.000 0.913 206 L HN 0.070 nan 8.230 nan 0.000 0.440 207 T N -1.001 113.614 114.554 0.102 0.000 2.770 207 T HA -0.136 4.214 4.350 0.000 0.000 0.263 207 T C 1.426 176.139 174.700 0.021 0.000 1.039 207 T CA 1.247 63.356 62.100 0.015 0.000 1.142 207 T CB -0.138 68.731 68.868 0.002 0.000 0.868 207 T HN 0.325 nan 8.240 nan 0.000 0.435 208 D N 1.696 122.121 120.400 0.041 0.000 2.117 208 D HA -0.065 4.575 4.640 0.000 0.000 0.197 208 D C 2.132 178.442 176.300 0.017 0.000 0.987 208 D CA 0.930 54.944 54.000 0.022 0.000 0.829 208 D CB -0.419 40.395 40.800 0.023 0.000 0.961 208 D HN 0.553 nan 8.370 nan 0.000 0.460 209 I N -1.658 118.927 120.570 0.026 0.000 2.676 209 I HA 0.055 4.225 4.170 0.000 0.000 0.259 209 I C 2.089 178.212 176.117 0.009 0.000 1.194 209 I CA 1.369 62.679 61.300 0.017 0.000 1.473 209 I CB -0.453 37.561 38.000 0.023 0.000 1.096 209 I HN -0.156 nan 8.210 nan 0.000 0.443 210 G N 2.020 110.824 108.800 0.007 0.000 2.464 210 G HA2 0.179 4.139 3.960 0.000 0.000 0.217 210 G HA3 0.179 4.139 3.960 0.000 0.000 0.217 210 G C 0.955 175.851 174.900 -0.008 0.000 1.138 210 G CA -0.048 45.050 45.100 -0.004 0.000 0.793 210 G HN 0.262 nan 8.290 nan 0.000 0.539 211 L N 0.000 121.219 121.223 -0.007 0.000 2.949 211 L HA 0.000 4.340 4.340 0.000 0.000 0.249 211 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 211 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502