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 1fwr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKNWKTSAES ILTTGPVVPV IVVKKLEHAV PMAKALVAGG VRVLEVTLRT DATA SEQUENCE ECAVDAIRAI AKEVPEAIVG AGTVLNPQQL AEVTEAGAQF AISPGLTEPL DATA SEQUENCE LKAATEGTIP LIPGISTVSE LMLGMDYGLK EFQFFPAEAN GGVKALQAIA DATA SEQUENCE GPFSQVRFCP KGGISPANYR DYLALKSVLC IGGSWLVPAD ALEAGDYDRI DATA SEQUENCE TKLAREAVEG AKL 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 0.000 176.102 176.300 -0.331 0.000 1.140 1 M CA 0.000 54.915 55.300 -0.642 0.000 0.988 1 M CB 0.000 31.638 32.600 -1.603 0.000 1.302 2 K N 0.149 120.410 120.400 -0.231 0.000 2.519 2 K HA 0.009 4.324 4.320 -0.008 0.000 0.196 2 K C 0.177 176.742 176.600 -0.059 0.000 1.041 2 K CA 1.714 57.936 56.287 -0.109 0.000 0.954 2 K CB -0.175 32.274 32.500 -0.085 0.000 0.774 2 K HN 0.720 nan 8.250 nan 0.000 0.480 3 N N -0.587 118.060 118.700 -0.088 0.000 2.184 3 N HA 0.057 4.793 4.740 -0.008 0.000 0.206 3 N C -0.947 174.747 175.510 0.306 0.000 1.151 3 N CA -0.515 52.580 53.050 0.073 0.000 0.878 3 N CB 0.356 38.896 38.487 0.089 0.000 1.014 3 N HN 0.112 nan 8.380 nan 0.000 0.512 4 W N 1.958 123.257 121.300 -0.003 0.000 2.314 4 W HA 0.355 5.015 4.660 -0.001 0.000 0.310 4 W C 1.183 177.700 176.519 -0.003 0.000 1.075 4 W CA -1.371 55.971 57.345 -0.003 0.000 1.253 4 W CB 1.086 30.541 29.460 -0.008 0.000 1.238 4 W HN -0.129 nan 8.180 nan 0.000 0.440 5 K N 1.973 122.491 120.400 0.196 0.000 2.002 5 K HA -0.122 4.193 4.320 -0.008 0.000 0.209 5 K C 1.009 177.668 176.600 0.099 0.000 1.048 5 K CA 1.565 57.917 56.287 0.108 0.000 0.930 5 K CB -0.285 32.253 32.500 0.063 0.000 0.714 5 K HN 0.396 nan 8.250 nan 0.000 0.438 6 T N -0.938 113.667 114.554 0.086 0.000 2.824 6 T HA 0.481 4.827 4.350 -0.008 0.000 0.280 6 T C 0.011 174.771 174.700 0.100 0.000 0.995 6 T CA -0.585 61.553 62.100 0.063 0.000 1.009 6 T CB 1.375 70.256 68.868 0.022 0.000 0.955 6 T HN 0.235 nan 8.240 nan 0.000 0.452 7 S N 2.476 118.233 115.700 0.096 0.000 2.603 7 S HA 0.539 5.004 4.470 -0.008 0.000 0.268 7 S C 1.706 176.343 174.600 0.061 0.000 1.317 7 S CA -0.444 57.839 58.200 0.138 0.000 1.012 7 S CB 0.689 63.942 63.200 0.088 0.000 0.926 7 S HN 1.175 nan 8.310 nan 0.000 0.539 8 A N 0.559 123.437 122.820 0.096 0.000 1.969 8 A HA -0.033 4.282 4.320 -0.008 0.000 0.218 8 A C 2.091 179.636 177.584 -0.066 0.000 1.169 8 A CA 1.457 53.478 52.037 -0.026 0.000 0.635 8 A CB -1.032 17.976 19.000 0.014 0.000 0.810 8 A HN 1.022 nan 8.150 nan 0.000 0.445 9 E N 0.712 120.897 120.200 -0.025 0.000 2.077 9 E HA -0.181 4.164 4.350 -0.008 0.000 0.193 9 E C 2.133 178.704 176.600 -0.049 0.000 0.989 9 E CA 1.662 58.040 56.400 -0.037 0.000 0.800 9 E CB -0.142 29.550 29.700 -0.015 0.000 0.746 9 E HN 0.712 nan 8.360 nan 0.000 0.452 10 S N 0.726 116.402 115.700 -0.039 0.000 2.382 10 S HA -0.157 4.309 4.470 -0.008 0.000 0.228 10 S C 2.008 176.554 174.600 -0.090 0.000 1.027 10 S CA 0.984 59.157 58.200 -0.045 0.000 0.991 10 S CB -0.349 62.836 63.200 -0.025 0.000 0.823 10 S HN 0.254 nan 8.310 nan 0.000 0.469 11 I N 2.123 122.606 120.570 -0.144 0.000 2.226 11 I HA -0.068 4.097 4.170 -0.008 0.000 0.245 11 I C 2.298 178.260 176.117 -0.259 0.000 1.100 11 I CA 1.191 62.328 61.300 -0.271 0.000 1.374 11 I CB -1.271 36.448 38.000 -0.468 0.000 1.057 11 I HN 0.360 nan 8.210 nan 0.000 0.413 12 L N 0.165 121.277 121.223 -0.185 0.000 2.418 12 L HA -0.054 4.281 4.340 -0.008 0.000 0.218 12 L C 2.210 179.039 176.870 -0.068 0.000 1.125 12 L CA 1.181 55.944 54.840 -0.128 0.000 0.835 12 L CB -0.717 41.288 42.059 -0.090 0.000 0.953 12 L HN 0.323 nan 8.230 nan 0.000 0.454 13 T N -6.067 108.453 114.554 -0.057 0.000 3.107 13 T HA -0.008 4.338 4.350 -0.008 0.000 0.249 13 T C 1.654 176.337 174.700 -0.028 0.000 1.096 13 T CA 0.417 62.500 62.100 -0.028 0.000 1.012 13 T CB -0.087 68.770 68.868 -0.018 0.000 0.977 13 T HN 0.033 nan 8.240 nan 0.000 0.527 14 T N 1.456 115.981 114.554 -0.048 0.000 2.759 14 T HA 0.265 4.611 4.350 -0.008 0.000 0.269 14 T C 1.010 175.696 174.700 -0.023 0.000 1.042 14 T CA 1.359 63.435 62.100 -0.039 0.000 1.140 14 T CB -0.460 68.373 68.868 -0.058 0.000 0.864 14 T HN 0.764 nan 8.240 nan 0.000 0.455 15 G N 0.046 108.832 108.800 -0.024 0.000 2.646 15 G HA2 0.480 4.435 3.960 -0.008 0.000 0.291 15 G HA3 0.480 4.435 3.960 -0.008 0.000 0.291 15 G C -2.462 172.445 174.900 0.012 0.000 1.445 15 G CA -0.902 44.197 45.100 -0.003 0.000 0.814 15 G HN -0.218 nan 8.290 nan 0.000 0.495 16 P HA 0.075 nan 4.420 nan 0.000 0.229 16 P C 0.210 177.570 177.300 0.099 0.000 1.160 16 P CA 0.527 63.670 63.100 0.073 0.000 0.777 16 P CB 0.585 32.338 31.700 0.089 0.000 0.814 17 V N 0.498 120.448 119.914 0.061 0.000 2.656 17 V HA 0.280 4.395 4.120 -0.008 0.000 0.307 17 V C -0.173 175.888 176.094 -0.055 0.000 1.051 17 V CA -0.851 61.457 62.300 0.015 0.000 0.893 17 V CB 2.824 34.638 31.823 -0.014 0.000 0.999 17 V HN -0.325 nan 8.190 nan 0.000 0.426 18 V N 6.675 126.542 119.914 -0.079 0.000 2.326 18 V HA 0.387 4.502 4.120 -0.008 0.000 0.281 18 V C -2.242 173.781 176.094 -0.118 0.000 1.015 18 V CA -1.727 60.525 62.300 -0.080 0.000 0.823 18 V CB 2.000 33.784 31.823 -0.064 0.000 1.009 18 V HN 0.742 nan 8.190 nan 0.000 0.436 19 P HA 0.152 nan 4.420 nan 0.000 0.276 19 P C -0.488 176.756 177.300 -0.094 0.000 1.235 19 P CA 0.011 63.009 63.100 -0.171 0.000 0.772 19 P CB 1.556 33.158 31.700 -0.162 0.000 0.871 20 V N 6.147 126.000 119.914 -0.101 0.000 2.270 20 V HA 0.193 4.309 4.120 -0.008 0.000 0.263 20 V C 0.798 176.861 176.094 -0.052 0.000 1.066 20 V CA -0.397 61.869 62.300 -0.058 0.000 0.857 20 V CB -0.283 31.510 31.823 -0.049 0.000 1.099 20 V HN 0.408 nan 8.190 nan 0.000 0.476 21 I N 4.273 124.817 120.570 -0.043 0.000 2.474 21 I HA 0.305 4.470 4.170 -0.008 0.000 0.287 21 I C -0.090 176.013 176.117 -0.024 0.000 1.048 21 I CA -0.234 61.047 61.300 -0.032 0.000 1.383 21 I CB 1.506 39.490 38.000 -0.027 0.000 1.412 21 I HN 0.206 nan 8.210 nan 0.000 0.531 22 V N 7.137 127.045 119.914 -0.011 0.000 2.350 22 V HA 0.281 4.396 4.120 -0.008 0.000 0.285 22 V C -0.162 175.937 176.094 0.008 0.000 1.014 22 V CA -0.653 61.644 62.300 -0.006 0.000 0.831 22 V CB 1.616 33.439 31.823 0.000 0.000 1.000 22 V HN 0.397 nan 8.190 nan 0.000 0.433 23 V N 5.735 125.652 119.914 0.005 0.000 2.333 23 V HA 0.429 4.544 4.120 -0.008 0.000 0.274 23 V C 0.086 176.191 176.094 0.018 0.000 1.028 23 V CA -0.777 61.536 62.300 0.022 0.000 0.851 23 V CB 1.174 33.006 31.823 0.015 0.000 1.000 23 V HN 0.772 nan 8.190 nan 0.000 0.456 24 K N 4.321 124.742 120.400 0.035 0.000 2.367 24 K HA 0.590 4.905 4.320 -0.008 0.000 0.263 24 K C -0.558 176.067 176.600 0.042 0.000 1.000 24 K CA -0.875 55.429 56.287 0.028 0.000 0.891 24 K CB 1.311 33.830 32.500 0.031 0.000 1.117 24 K HN 0.632 nan 8.250 nan 0.000 0.443 25 K N 2.770 123.166 120.400 -0.008 0.000 4.657 25 K HA -0.125 4.190 4.320 -0.008 0.000 0.907 25 K C 0.037 176.586 176.600 -0.086 0.000 1.527 25 K CA -0.136 56.101 56.287 -0.084 0.000 1.438 25 K CB -0.611 31.802 32.500 -0.146 0.000 2.735 25 K HN 0.560 nan 8.250 nan 0.000 0.233 26 L N 3.779 124.953 121.223 -0.081 0.000 2.127 26 L HA -0.089 4.246 4.340 -0.008 0.000 0.211 26 L C 1.701 178.526 176.870 -0.075 0.000 1.089 26 L CA 2.180 56.985 54.840 -0.058 0.000 0.757 26 L CB -0.228 41.798 42.059 -0.054 0.000 0.899 26 L HN 0.720 nan 8.230 nan 0.000 0.434 27 E N -1.442 118.660 120.200 -0.163 0.000 2.333 27 E HA -0.197 4.148 4.350 -0.008 0.000 0.198 27 E C 1.154 177.706 176.600 -0.081 0.000 1.007 27 E CA 0.810 57.105 56.400 -0.175 0.000 0.845 27 E CB -0.089 29.444 29.700 -0.278 0.000 0.766 27 E HN 0.649 nan 8.360 nan 0.000 0.507 28 H N -1.204 117.903 119.070 0.062 0.000 2.586 28 H HA 0.277 4.827 4.556 -0.011 0.000 0.273 28 H C 1.697 177.062 175.328 0.062 0.000 0.997 28 H CA 0.471 56.591 56.048 0.119 0.000 1.177 28 H CB 0.178 30.032 29.762 0.153 0.000 1.471 28 H HN 0.146 nan 8.280 nan 0.000 0.538 29 A N 0.742 123.627 122.820 0.108 0.000 1.851 29 A HA -0.145 4.170 4.320 -0.008 0.000 0.216 29 A C 2.563 180.143 177.584 -0.005 0.000 1.195 29 A CA 1.978 54.039 52.037 0.039 0.000 0.622 29 A CB -0.861 18.141 19.000 0.002 0.000 0.831 29 A HN 0.182 nan 8.150 nan 0.000 0.444 30 V N 1.308 121.206 119.914 -0.026 0.000 2.261 30 V HA -0.155 3.960 4.120 -0.008 0.000 0.246 30 V C -0.047 175.962 176.094 -0.141 0.000 1.047 30 V CA 2.398 64.658 62.300 -0.067 0.000 1.015 30 V CB -1.684 30.105 31.823 -0.057 0.000 0.642 30 V HN 0.490 nan 8.190 nan 0.000 0.446 31 P HA -0.233 nan 4.420 nan 0.000 0.218 31 P C 1.890 178.813 177.300 -0.630 0.000 1.148 31 P CA 1.821 64.593 63.100 -0.547 0.000 0.822 31 P CB -0.125 31.094 31.700 -0.801 0.000 0.784 32 M N -0.052 119.366 119.600 -0.302 0.000 2.099 32 M HA -0.098 4.377 4.480 -0.008 0.000 0.262 32 M C 2.147 178.401 176.300 -0.077 0.000 1.067 32 M CA 2.174 57.426 55.300 -0.080 0.000 1.124 32 M CB -0.583 32.061 32.600 0.074 0.000 1.353 32 M HN -0.103 nan 8.290 nan 0.000 0.410 33 A N 0.740 123.514 122.820 -0.076 0.000 1.940 33 A HA -0.200 4.116 4.320 -0.008 0.000 0.219 33 A C 2.048 179.591 177.584 -0.068 0.000 1.176 33 A CA 1.959 53.962 52.037 -0.057 0.000 0.631 33 A CB -0.597 18.373 19.000 -0.050 0.000 0.814 33 A HN 0.621 nan 8.150 nan 0.000 0.446 34 K N -0.438 119.898 120.400 -0.107 0.000 2.103 34 K HA 0.029 4.345 4.320 -0.008 0.000 0.204 34 K C 2.309 178.860 176.600 -0.082 0.000 1.052 34 K CA 0.925 57.154 56.287 -0.098 0.000 0.945 34 K CB -0.280 32.143 32.500 -0.128 0.000 0.722 34 K HN 0.434 nan 8.250 nan 0.000 0.443 35 A N 1.516 124.275 122.820 -0.101 0.000 1.902 35 A HA -0.132 4.183 4.320 -0.008 0.000 0.217 35 A C 2.115 179.693 177.584 -0.010 0.000 1.181 35 A CA 1.250 53.267 52.037 -0.034 0.000 0.623 35 A CB -0.604 18.410 19.000 0.024 0.000 0.818 35 A HN 0.142 nan 8.150 nan 0.000 0.443 36 L N -0.651 120.561 121.223 -0.019 0.000 2.056 36 L HA -0.141 4.195 4.340 -0.008 0.000 0.207 36 L C 2.514 179.375 176.870 -0.016 0.000 1.078 36 L CA 0.974 55.803 54.840 -0.017 0.000 0.749 36 L CB -0.526 41.517 42.059 -0.027 0.000 0.901 36 L HN 0.238 nan 8.230 nan 0.000 0.433 37 V N 0.160 120.062 119.914 -0.021 0.000 2.407 37 V HA -0.281 3.834 4.120 -0.008 0.000 0.248 37 V C 2.710 178.798 176.094 -0.009 0.000 1.055 37 V CA 1.759 64.050 62.300 -0.016 0.000 1.049 37 V CB -0.876 30.935 31.823 -0.020 0.000 0.662 37 V HN 0.487 nan 8.190 nan 0.000 0.455 38 A N 0.328 123.142 122.820 -0.011 0.000 2.070 38 A HA -0.028 4.287 4.320 -0.008 0.000 0.220 38 A C 2.204 179.792 177.584 0.007 0.000 1.159 38 A CA 1.626 53.662 52.037 -0.003 0.000 0.656 38 A CB -0.722 18.276 19.000 -0.003 0.000 0.800 38 A HN 0.565 nan 8.150 nan 0.000 0.453 39 G N -2.389 106.416 108.800 0.008 0.000 3.042 39 G HA2 0.376 4.331 3.960 -0.008 0.000 0.212 39 G HA3 0.376 4.331 3.960 -0.008 0.000 0.212 39 G C 1.065 175.975 174.900 0.017 0.000 1.166 39 G CA 0.527 45.637 45.100 0.016 0.000 0.767 39 G HN 1.580 nan 8.290 nan 0.000 0.546 40 G N -1.336 107.470 108.800 0.009 0.000 2.179 40 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.220 40 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.220 40 G C 0.082 174.985 174.900 0.005 0.000 0.990 40 G CA 0.050 45.157 45.100 0.011 0.000 0.646 40 G HN 0.721 nan 8.290 nan 0.000 0.517 41 V N 2.493 122.404 119.914 -0.004 0.000 2.333 41 V HA 0.502 4.617 4.120 -0.008 0.000 0.274 41 V C 1.311 177.397 176.094 -0.013 0.000 1.028 41 V CA 0.117 62.408 62.300 -0.014 0.000 0.851 41 V CB 1.154 32.957 31.823 -0.033 0.000 1.000 41 V HN 0.538 nan 8.190 nan 0.000 0.456 42 R N 3.184 123.678 120.500 -0.009 0.000 2.365 42 R HA 0.264 4.599 4.340 -0.008 0.000 0.223 42 R C -0.358 175.951 176.300 0.015 0.000 0.899 42 R CA -0.100 55.999 56.100 -0.001 0.000 1.059 42 R CB 0.537 30.837 30.300 -0.001 0.000 1.086 42 R HN 0.440 nan 8.270 nan 0.000 0.522 43 V N 3.524 123.442 119.914 0.008 0.000 2.348 43 V HA 0.330 4.445 4.120 -0.008 0.000 0.270 43 V C -0.253 175.890 176.094 0.082 0.000 1.037 43 V CA -0.478 61.846 62.300 0.040 0.000 0.872 43 V CB 1.244 33.026 31.823 -0.069 0.000 1.002 43 V HN 0.172 nan 8.190 nan 0.000 0.464 44 L N 4.538 125.855 121.223 0.156 0.000 2.313 44 L HA 0.614 4.950 4.340 -0.008 0.000 0.283 44 L C 0.120 177.080 176.870 0.151 0.000 1.013 44 L CA -0.395 54.507 54.840 0.103 0.000 0.816 44 L CB 1.909 43.984 42.059 0.025 0.000 1.236 44 L HN 0.561 nan 8.230 nan 0.000 0.419 45 E N 3.246 123.512 120.200 0.111 0.000 2.035 45 E HA 0.320 4.665 4.350 -0.008 0.000 0.271 45 E C -1.310 175.267 176.600 -0.039 0.000 0.953 45 E CA -0.590 55.848 56.400 0.063 0.000 0.777 45 E CB 1.497 31.265 29.700 0.114 0.000 1.104 45 E HN 0.388 nan 8.360 nan 0.000 0.408 46 V N 5.125 124.979 119.914 -0.101 0.000 2.353 46 V HA 0.101 4.217 4.120 -0.008 0.000 0.264 46 V C 0.623 176.660 176.094 -0.095 0.000 1.049 46 V CA -0.500 61.747 62.300 -0.089 0.000 0.896 46 V CB 0.734 32.498 31.823 -0.098 0.000 1.025 46 V HN 0.747 nan 8.190 nan 0.000 0.475 47 T N 3.712 118.223 114.554 -0.071 0.000 2.884 47 T HA 0.422 4.767 4.350 -0.008 0.000 0.298 47 T C 0.071 174.732 174.700 -0.066 0.000 0.998 47 T CA -0.598 61.458 62.100 -0.073 0.000 1.124 47 T CB 0.545 69.376 68.868 -0.062 0.000 0.931 47 T HN 0.385 nan 8.240 nan 0.000 0.531 48 L N 3.855 125.035 121.223 -0.071 0.000 2.376 48 L HA 0.278 4.613 4.340 -0.008 0.000 0.250 48 L C 1.569 178.412 176.870 -0.046 0.000 1.335 48 L CA -0.092 54.712 54.840 -0.060 0.000 1.214 48 L CB -0.565 41.456 42.059 -0.064 0.000 1.395 48 L HN 0.708 nan 8.230 nan 0.000 0.424 49 R N 0.088 120.566 120.500 -0.038 0.000 2.541 49 R HA 0.162 4.497 4.340 -0.008 0.000 0.332 49 R C 0.119 176.407 176.300 -0.020 0.000 0.951 49 R CA 0.071 56.155 56.100 -0.027 0.000 1.136 49 R CB 1.252 31.538 30.300 -0.023 0.000 1.449 49 R HN 0.504 nan 8.270 nan 0.000 0.531 50 T N -2.700 111.840 114.554 -0.023 0.000 2.896 50 T HA 0.152 4.498 4.350 -0.008 0.000 0.297 50 T C 1.021 175.707 174.700 -0.023 0.000 1.108 50 T CA -0.900 61.189 62.100 -0.019 0.000 1.004 50 T CB 2.440 71.299 68.868 -0.015 0.000 1.159 50 T HN 0.152 nan 8.240 nan 0.000 0.499 51 E N -0.170 120.018 120.200 -0.020 0.000 2.118 51 E HA -0.189 4.156 4.350 -0.008 0.000 0.195 51 E C 1.764 178.348 176.600 -0.027 0.000 0.992 51 E CA 1.683 58.070 56.400 -0.023 0.000 0.804 51 E CB -0.668 29.020 29.700 -0.020 0.000 0.741 51 E HN 0.773 nan 8.360 nan 0.000 0.458 52 C N -0.524 118.760 119.300 -0.027 0.000 2.673 52 C HA 0.671 5.126 4.460 -0.008 0.000 0.274 52 C C 2.523 177.492 174.990 -0.035 0.000 1.276 52 C CA -0.423 58.577 59.018 -0.031 0.000 1.701 52 C CB -0.619 27.103 27.740 -0.030 0.000 1.836 52 C HN 0.481 nan 8.230 nan 0.000 0.596 53 A N 1.999 124.796 122.820 -0.037 0.000 1.873 53 A HA -0.102 4.214 4.320 -0.008 0.000 0.218 53 A C 2.357 179.906 177.584 -0.058 0.000 1.193 53 A CA 2.657 54.666 52.037 -0.047 0.000 0.629 53 A CB -1.002 17.968 19.000 -0.050 0.000 0.826 53 A HN 0.522 nan 8.150 nan 0.000 0.447 54 V N 0.572 120.452 119.914 -0.057 0.000 2.407 54 V HA -0.231 3.884 4.120 -0.008 0.000 0.248 54 V C 2.096 178.155 176.094 -0.058 0.000 1.055 54 V CA 2.241 64.503 62.300 -0.063 0.000 1.049 54 V CB -0.828 30.961 31.823 -0.057 0.000 0.662 54 V HN 0.510 nan 8.190 nan 0.000 0.455 55 D N 0.368 120.739 120.400 -0.048 0.000 2.178 55 D HA -0.084 4.551 4.640 -0.008 0.000 0.202 55 D C 2.220 178.493 176.300 -0.045 0.000 0.974 55 D CA 1.487 55.460 54.000 -0.044 0.000 0.841 55 D CB -0.165 40.612 40.800 -0.038 0.000 0.953 55 D HN 0.454 nan 8.370 nan 0.000 0.478 56 A N 0.771 123.563 122.820 -0.046 0.000 1.898 56 A HA -0.116 4.199 4.320 -0.008 0.000 0.216 56 A C 2.347 179.898 177.584 -0.055 0.000 1.181 56 A CA 0.741 52.752 52.037 -0.043 0.000 0.620 56 A CB -0.595 18.383 19.000 -0.037 0.000 0.819 56 A HN 0.171 nan 8.150 nan 0.000 0.442 57 I N -1.183 119.345 120.570 -0.071 0.000 2.252 57 I HA -0.228 3.937 4.170 -0.008 0.000 0.245 57 I C 2.735 178.805 176.117 -0.078 0.000 1.102 57 I CA 1.584 62.830 61.300 -0.090 0.000 1.385 57 I CB -0.295 37.635 38.000 -0.118 0.000 1.064 57 I HN 0.363 nan 8.210 nan 0.000 0.414 58 R N 1.092 121.552 120.500 -0.067 0.000 2.081 58 R HA -0.164 4.171 4.340 -0.008 0.000 0.235 58 R C 2.378 178.649 176.300 -0.048 0.000 1.131 58 R CA 1.550 57.616 56.100 -0.057 0.000 0.960 58 R CB -0.208 30.062 30.300 -0.050 0.000 0.856 58 R HN 0.346 nan 8.270 nan 0.000 0.436 59 A N 1.145 123.938 122.820 -0.045 0.000 1.858 59 A HA -0.145 4.170 4.320 -0.008 0.000 0.216 59 A C 2.163 179.723 177.584 -0.041 0.000 1.190 59 A CA 1.473 53.486 52.037 -0.039 0.000 0.617 59 A CB -0.566 18.413 19.000 -0.036 0.000 0.827 59 A HN 0.345 nan 8.150 nan 0.000 0.443 60 I N -0.095 120.447 120.570 -0.045 0.000 2.226 60 I HA -0.293 3.872 4.170 -0.008 0.000 0.245 60 I C 2.916 179.007 176.117 -0.045 0.000 1.100 60 I CA 1.073 62.346 61.300 -0.046 0.000 1.374 60 I CB -0.363 37.608 38.000 -0.049 0.000 1.057 60 I HN 0.360 nan 8.210 nan 0.000 0.413 61 A N 1.362 124.152 122.820 -0.051 0.000 2.076 61 A HA -0.248 4.067 4.320 -0.008 0.000 0.220 61 A C 2.258 179.819 177.584 -0.038 0.000 1.160 61 A CA 2.236 54.244 52.037 -0.049 0.000 0.653 61 A CB -0.483 18.482 19.000 -0.060 0.000 0.801 61 A HN 0.643 nan 8.150 nan 0.000 0.455 62 K N -1.485 118.894 120.400 -0.036 0.000 2.370 62 K HA 0.209 4.525 4.320 -0.008 0.000 0.194 62 K C 1.117 177.700 176.600 -0.028 0.000 1.070 62 K CA 0.725 56.994 56.287 -0.030 0.000 0.998 62 K CB 0.101 32.584 32.500 -0.029 0.000 0.911 62 K HN 0.363 nan 8.250 nan 0.000 0.533 63 E N 0.928 121.110 120.200 -0.031 0.000 2.460 63 E HA 0.075 4.420 4.350 -0.008 0.000 0.200 63 E C -0.409 176.171 176.600 -0.033 0.000 1.011 63 E CA 0.094 56.476 56.400 -0.031 0.000 0.912 63 E CB 1.284 30.965 29.700 -0.033 0.000 0.953 63 E HN 0.016 nan 8.360 nan 0.000 0.494 64 V N 1.892 121.786 119.914 -0.033 0.000 2.405 64 V HA 0.142 4.257 4.120 -0.008 0.000 0.253 64 V C -2.273 173.806 176.094 -0.025 0.000 0.963 64 V CA -0.908 61.373 62.300 -0.032 0.000 1.003 64 V CB 0.895 32.695 31.823 -0.038 0.000 1.251 64 V HN -0.021 nan 8.190 nan 0.000 0.520 65 P HA -0.086 nan 4.420 nan 0.000 0.225 65 P C 1.111 178.404 177.300 -0.012 0.000 1.148 65 P CA 0.960 64.050 63.100 -0.017 0.000 0.779 65 P CB 0.316 32.007 31.700 -0.015 0.000 0.780 66 E N -0.493 119.700 120.200 -0.013 0.000 2.347 66 E HA 0.078 4.423 4.350 -0.008 0.000 0.196 66 E C 0.951 177.548 176.600 -0.005 0.000 1.008 66 E CA 0.283 56.678 56.400 -0.009 0.000 0.852 66 E CB -0.597 29.097 29.700 -0.011 0.000 0.783 66 E HN 0.173 nan 8.360 nan 0.000 0.505 67 A N 1.064 123.880 122.820 -0.006 0.000 2.304 67 A HA 0.526 4.842 4.320 -0.008 0.000 0.301 67 A C -0.235 177.360 177.584 0.018 0.000 1.132 67 A CA -0.574 51.465 52.037 0.002 0.000 0.819 67 A CB 0.407 19.403 19.000 -0.007 0.000 1.094 67 A HN 0.175 nan 8.150 nan 0.000 0.492 68 I N 2.725 123.324 120.570 0.049 0.000 2.347 68 I HA 0.213 4.378 4.170 -0.008 0.000 0.283 68 I C -0.190 176.024 176.117 0.161 0.000 1.058 68 I CA -0.371 60.989 61.300 0.100 0.000 1.202 68 I CB 1.009 39.078 38.000 0.116 0.000 1.386 68 I HN 0.365 nan 8.210 nan 0.000 0.475 69 V N 6.300 126.238 119.914 0.040 0.000 2.509 69 V HA 0.840 4.955 4.120 -0.008 0.000 0.284 69 V C 0.397 176.278 176.094 -0.355 0.000 1.047 69 V CA 0.190 62.447 62.300 -0.072 0.000 0.952 69 V CB 1.388 33.154 31.823 -0.094 0.000 0.988 69 V HN 0.794 nan 8.190 nan 0.000 0.469 70 G N 4.088 112.446 108.800 -0.737 0.000 2.798 70 G HA2 0.817 4.772 3.960 -0.008 0.000 0.286 70 G HA3 0.817 4.772 3.960 -0.008 0.000 0.286 70 G C -1.106 173.324 174.900 -0.782 0.000 1.389 70 G CA -0.329 43.884 45.100 -1.478 0.000 0.894 70 G HN 1.251 nan 8.290 nan 0.000 0.488 71 A N -1.208 121.225 122.820 -0.645 0.000 2.325 71 A HA 0.927 5.242 4.320 -0.008 0.000 0.333 71 A C 0.312 177.763 177.584 -0.221 0.000 1.155 71 A CA 0.038 51.879 52.037 -0.326 0.000 0.814 71 A CB 1.473 20.326 19.000 -0.245 0.000 1.206 71 A HN 1.647 nan 8.150 nan 0.000 0.482 72 G N -0.849 107.866 108.800 -0.142 0.000 2.537 72 G HA2 0.571 4.527 3.960 -0.008 0.000 0.308 72 G HA3 0.571 4.527 3.960 -0.008 0.000 0.308 72 G C -0.057 174.781 174.900 -0.103 0.000 1.237 72 G CA 0.071 45.111 45.100 -0.099 0.000 0.968 72 G HN 1.700 nan 8.290 nan 0.000 0.481 73 T N -2.004 112.482 114.554 -0.113 0.000 4.194 73 T HA -0.228 4.118 4.350 -0.008 0.000 0.339 73 T C 0.280 174.929 174.700 -0.084 0.000 0.757 73 T CA 0.475 62.511 62.100 -0.107 0.000 1.931 73 T CB -2.183 66.631 68.868 -0.090 0.000 1.886 73 T HN 0.846 nan 8.240 nan 0.000 0.878 74 V N 1.723 121.588 119.914 -0.083 0.000 2.427 74 V HA 0.272 4.387 4.120 -0.008 0.000 0.268 74 V C 1.545 177.606 176.094 -0.054 0.000 1.046 74 V CA -0.171 62.087 62.300 -0.070 0.000 0.970 74 V CB 0.970 32.747 31.823 -0.076 0.000 1.001 74 V HN 0.564 nan 8.190 nan 0.000 0.476 75 L N 4.773 125.970 121.223 -0.044 0.000 2.556 75 L HA 0.341 4.676 4.340 -0.008 0.000 0.226 75 L C 0.868 177.724 176.870 -0.023 0.000 1.089 75 L CA 0.247 55.069 54.840 -0.030 0.000 0.864 75 L CB -0.144 41.900 42.059 -0.024 0.000 1.067 75 L HN 0.865 nan 8.230 nan 0.000 0.477 76 N N -2.376 116.308 118.700 -0.026 0.000 3.020 76 N HA 0.220 4.955 4.740 -0.008 0.000 0.248 76 N C -2.728 172.770 175.510 -0.022 0.000 1.480 76 N CA -1.276 51.762 53.050 -0.020 0.000 0.874 76 N CB 1.620 40.098 38.487 -0.015 0.000 1.433 76 N HN -0.411 nan 8.380 nan 0.000 0.530 77 P HA -0.233 nan 4.420 nan 0.000 0.216 77 P C 1.606 178.897 177.300 -0.016 0.000 1.153 77 P CA 1.758 64.851 63.100 -0.011 0.000 0.858 77 P CB 0.188 31.887 31.700 -0.002 0.000 0.789 78 Q N -0.032 119.758 119.800 -0.015 0.000 2.045 78 Q HA -0.286 4.049 4.340 -0.008 0.000 0.206 78 Q C 2.143 178.127 176.000 -0.027 0.000 0.991 78 Q CA 1.920 57.712 55.803 -0.018 0.000 0.851 78 Q CB -0.430 28.298 28.738 -0.016 0.000 0.911 78 Q HN 0.333 nan 8.270 nan 0.000 0.418 79 Q N -0.094 119.686 119.800 -0.033 0.000 2.167 79 Q HA -0.138 4.197 4.340 -0.008 0.000 0.202 79 Q C 2.177 178.145 176.000 -0.055 0.000 0.970 79 Q CA 0.991 56.767 55.803 -0.044 0.000 0.855 79 Q CB -0.076 28.634 28.738 -0.047 0.000 0.911 79 Q HN 0.331 nan 8.270 nan 0.000 0.438 80 L N 0.842 122.035 121.223 -0.049 0.000 2.017 80 L HA -0.129 4.206 4.340 -0.008 0.000 0.208 80 L C 2.177 179.014 176.870 -0.055 0.000 1.073 80 L CA 2.108 56.913 54.840 -0.058 0.000 0.745 80 L CB -0.801 41.233 42.059 -0.043 0.000 0.894 80 L HN 0.120 nan 8.230 nan 0.000 0.432 81 A N -1.101 121.696 122.820 -0.038 0.000 1.933 81 A HA -0.237 4.078 4.320 -0.008 0.000 0.218 81 A C 2.301 179.860 177.584 -0.042 0.000 1.175 81 A CA 1.701 53.718 52.037 -0.033 0.000 0.628 81 A CB -0.679 18.309 19.000 -0.020 0.000 0.814 81 A HN 0.602 nan 8.150 nan 0.000 0.444 82 E N -0.075 120.098 120.200 -0.045 0.000 2.023 82 E HA -0.177 4.168 4.350 -0.008 0.000 0.196 82 E C 2.094 178.655 176.600 -0.064 0.000 1.003 82 E CA 2.182 58.553 56.400 -0.049 0.000 0.809 82 E CB -0.228 29.444 29.700 -0.047 0.000 0.755 82 E HN 0.550 nan 8.360 nan 0.000 0.449 83 V N -1.246 118.620 119.914 -0.081 0.000 2.626 83 V HA -0.154 3.961 4.120 -0.008 0.000 0.252 83 V C 2.096 178.124 176.094 -0.111 0.000 1.067 83 V CA 2.062 64.298 62.300 -0.107 0.000 1.081 83 V CB -0.878 30.862 31.823 -0.139 0.000 0.686 83 V HN 0.150 nan 8.190 nan 0.000 0.468 84 T N 0.282 114.778 114.554 -0.096 0.000 2.777 84 T HA -0.144 4.201 4.350 -0.008 0.000 0.266 84 T C 1.902 176.560 174.700 -0.069 0.000 1.040 84 T CA 1.805 63.852 62.100 -0.089 0.000 1.141 84 T CB -0.340 68.485 68.868 -0.071 0.000 0.868 84 T HN 0.661 nan 8.240 nan 0.000 0.444 85 E N 1.400 121.566 120.200 -0.057 0.000 2.152 85 E HA -0.005 4.340 4.350 -0.008 0.000 0.192 85 E C 2.139 178.709 176.600 -0.051 0.000 0.983 85 E CA 0.906 57.279 56.400 -0.046 0.000 0.818 85 E CB -0.189 29.489 29.700 -0.037 0.000 0.758 85 E HN 0.457 nan 8.360 nan 0.000 0.467 86 A N -0.151 122.632 122.820 -0.063 0.000 2.206 86 A HA 0.189 4.504 4.320 -0.008 0.000 0.211 86 A C 1.656 179.196 177.584 -0.072 0.000 1.158 86 A CA 1.263 53.261 52.037 -0.065 0.000 0.761 86 A CB -0.287 18.669 19.000 -0.073 0.000 0.801 86 A HN 0.413 nan 8.150 nan 0.000 0.473 87 G N -2.413 106.340 108.800 -0.078 0.000 2.163 87 G HA2 0.171 4.126 3.960 -0.008 0.000 0.213 87 G HA3 0.171 4.126 3.960 -0.008 0.000 0.213 87 G C 0.378 175.213 174.900 -0.109 0.000 0.991 87 G CA 0.094 45.146 45.100 -0.080 0.000 0.653 87 G HN 1.507 nan 8.290 nan 0.000 0.518 88 A N -0.156 122.575 122.820 -0.148 0.000 2.498 88 A HA 0.580 4.895 4.320 -0.008 0.000 0.239 88 A C 1.132 178.597 177.584 -0.199 0.000 1.068 88 A CA 1.243 53.144 52.037 -0.227 0.000 0.766 88 A CB 0.266 19.098 19.000 -0.280 0.000 1.003 88 A HN 0.520 nan 8.150 nan 0.000 0.497 89 Q N -0.149 119.523 119.800 -0.214 0.000 2.384 89 Q HA 0.304 4.639 4.340 -0.008 0.000 0.207 89 Q C -0.799 175.199 176.000 -0.003 0.000 0.904 89 Q CA 0.409 56.170 55.803 -0.071 0.000 0.933 89 Q CB 0.304 29.068 28.738 0.043 0.000 1.077 89 Q HN 0.810 nan 8.270 nan 0.000 0.522 90 F N -2.875 116.972 119.950 -0.172 0.000 2.770 90 F HA 0.764 5.273 4.527 -0.030 0.000 0.313 90 F C -2.003 173.682 175.800 -0.191 0.000 1.154 90 F CA -1.686 56.180 58.000 -0.224 0.000 0.923 90 F CB 0.591 39.472 39.000 -0.199 0.000 1.301 90 F HN -0.280 nan 8.300 nan 0.000 0.449 91 A N 2.132 124.927 122.820 -0.043 0.000 2.435 91 A HA 0.896 5.211 4.320 -0.008 0.000 0.304 91 A C -1.543 176.066 177.584 0.041 0.000 1.064 91 A CA -0.850 51.127 52.037 -0.100 0.000 0.727 91 A CB 1.407 20.321 19.000 -0.143 0.000 1.284 91 A HN 0.820 nan 8.150 nan 0.000 0.415 92 I N 1.609 122.189 120.570 0.018 0.000 2.545 92 I HA 0.503 4.668 4.170 -0.008 0.000 0.292 92 I C 0.016 176.106 176.117 -0.045 0.000 1.040 92 I CA -0.511 60.802 61.300 0.021 0.000 1.068 92 I CB 2.541 40.581 38.000 0.065 0.000 1.251 92 I HN 0.752 nan 8.210 nan 0.000 0.424 93 S N 5.092 120.765 115.700 -0.046 0.000 2.542 93 S HA 0.529 4.994 4.470 -0.008 0.000 0.293 93 S C -2.150 172.388 174.600 -0.103 0.000 1.089 93 S CA -1.366 56.791 58.200 -0.071 0.000 0.961 93 S CB 2.245 65.425 63.200 -0.035 0.000 1.062 93 S HN 0.448 nan 8.310 nan 0.000 0.483 94 P HA 0.144 nan 4.420 nan 0.000 0.226 94 P C 0.693 178.013 177.300 0.034 0.000 1.153 94 P CA 0.988 63.917 63.100 -0.285 0.000 0.777 94 P CB -0.123 31.369 31.700 -0.347 0.000 0.794 95 G N -0.666 108.159 108.800 0.042 0.000 2.682 95 G HA2 0.558 4.514 3.960 -0.008 0.000 0.303 95 G HA3 0.558 4.514 3.960 -0.008 0.000 0.303 95 G C -1.881 173.057 174.900 0.065 0.000 1.341 95 G CA -0.605 44.548 45.100 0.088 0.000 0.784 95 G HN 0.140 nan 8.290 nan 0.000 0.497 96 L N -2.646 118.615 121.223 0.064 0.000 2.350 96 L HA 0.992 5.327 4.340 -0.008 0.000 0.260 96 L C -0.271 176.607 176.870 0.013 0.000 1.015 96 L CA -1.099 53.765 54.840 0.040 0.000 0.821 96 L CB 1.582 43.685 42.059 0.073 0.000 1.370 96 L HN 0.694 nan 8.230 nan 0.000 0.416 97 T N -1.398 113.142 114.554 -0.023 0.000 2.889 97 T HA 0.354 4.700 4.350 -0.008 0.000 0.315 97 T C 0.400 175.048 174.700 -0.087 0.000 1.291 97 T CA -0.262 61.821 62.100 -0.028 0.000 1.028 97 T CB 1.633 70.493 68.868 -0.012 0.000 1.235 97 T HN 0.818 nan 8.240 nan 0.000 0.491 98 E N 1.604 121.767 120.200 -0.062 0.000 2.058 98 E HA -0.101 4.244 4.350 -0.008 0.000 0.194 98 E C -1.072 175.474 176.600 -0.089 0.000 0.997 98 E CA 1.392 57.732 56.400 -0.100 0.000 0.801 98 E CB -0.608 29.135 29.700 0.072 0.000 0.746 98 E HN 0.445 nan 8.360 nan 0.000 0.450 99 P HA -0.181 nan 4.420 nan 0.000 0.215 99 P C 1.585 178.867 177.300 -0.030 0.000 1.157 99 P CA 0.919 64.014 63.100 -0.008 0.000 0.868 99 P CB -0.007 31.694 31.700 0.002 0.000 0.788 100 L N -1.183 120.011 121.223 -0.048 0.000 2.056 100 L HA -0.107 4.228 4.340 -0.008 0.000 0.207 100 L C 2.172 178.999 176.870 -0.070 0.000 1.078 100 L CA 1.722 56.535 54.840 -0.045 0.000 0.749 100 L CB -1.290 40.746 42.059 -0.039 0.000 0.901 100 L HN -0.127 nan 8.230 nan 0.000 0.433 101 L N -0.546 120.571 121.223 -0.177 0.000 2.093 101 L HA -0.202 4.134 4.340 -0.008 0.000 0.208 101 L C 2.611 179.360 176.870 -0.201 0.000 1.085 101 L CA 1.482 56.144 54.840 -0.296 0.000 0.755 101 L CB -0.515 41.092 42.059 -0.753 0.000 0.904 101 L HN 0.311 nan 8.230 nan 0.000 0.435 102 K N 0.203 120.524 120.400 -0.131 0.000 2.103 102 K HA -0.123 4.192 4.320 -0.008 0.000 0.204 102 K C 2.092 178.744 176.600 0.086 0.000 1.052 102 K CA 1.105 57.445 56.287 0.089 0.000 0.945 102 K CB 0.028 32.613 32.500 0.142 0.000 0.722 102 K HN 0.255 nan 8.250 nan 0.000 0.443 103 A N 1.081 123.931 122.820 0.051 0.000 1.897 103 A HA 0.005 4.320 4.320 -0.008 0.000 0.215 103 A C 2.308 179.953 177.584 0.102 0.000 1.181 103 A CA 1.468 53.542 52.037 0.061 0.000 0.620 103 A CB -0.710 18.308 19.000 0.031 0.000 0.821 103 A HN 0.429 nan 8.150 nan 0.000 0.443 104 A N 0.131 123.017 122.820 0.111 0.000 1.859 104 A HA -0.188 4.127 4.320 -0.008 0.000 0.217 104 A C 2.461 180.308 177.584 0.438 0.000 1.198 104 A CA 2.923 55.084 52.037 0.208 0.000 0.629 104 A CB -1.633 17.480 19.000 0.188 0.000 0.830 104 A HN 0.838 nan 8.150 nan 0.000 0.446 105 T N -2.237 112.513 114.554 0.328 0.000 2.962 105 T HA -0.063 4.283 4.350 -0.008 0.000 0.270 105 T C 1.362 176.142 174.700 0.133 0.000 1.088 105 T CA 1.588 63.799 62.100 0.185 0.000 1.127 105 T CB -0.280 68.623 68.868 0.059 0.000 0.883 105 T HN 0.655 nan 8.240 nan 0.000 0.493 106 E N 0.875 121.170 120.200 0.159 0.000 2.400 106 E HA 0.256 4.602 4.350 -0.008 0.000 0.195 106 E C 1.521 178.212 176.600 0.151 0.000 1.012 106 E CA -0.034 56.433 56.400 0.113 0.000 0.875 106 E CB 0.041 29.791 29.700 0.084 0.000 0.859 106 E HN 0.655 nan 8.360 nan 0.000 0.498 107 G N 0.666 109.595 108.800 0.214 0.000 2.611 107 G HA2 0.043 3.998 3.960 -0.008 0.000 0.273 107 G HA3 0.043 3.998 3.960 -0.008 0.000 0.273 107 G C 0.828 175.883 174.900 0.259 0.000 1.305 107 G CA 0.317 45.526 45.100 0.181 0.000 1.010 107 G HN 0.175 nan 8.290 nan 0.000 0.509 108 T N -2.531 112.100 114.554 0.129 0.000 3.054 108 T HA 0.330 4.675 4.350 -0.008 0.000 0.255 108 T C 0.802 175.472 174.700 -0.049 0.000 1.035 108 T CA 0.120 62.293 62.100 0.122 0.000 0.941 108 T CB -0.569 68.335 68.868 0.060 0.000 1.026 108 T HN 0.627 nan 8.240 nan 0.000 0.533 109 I N -1.302 119.093 120.570 -0.291 0.000 2.785 109 I HA 0.697 4.863 4.170 -0.008 0.000 0.302 109 I C -3.057 172.330 176.117 -1.216 0.000 1.069 109 I CA -3.365 57.620 61.300 -0.524 0.000 1.045 109 I CB 2.284 40.105 38.000 -0.298 0.000 1.236 109 I HN -0.315 nan 8.210 nan 0.000 0.429 110 P HA 0.178 nan 4.420 nan 0.000 0.276 110 P C -1.072 175.683 177.300 -0.909 0.000 1.230 110 P CA -0.182 61.833 63.100 -1.809 0.000 0.776 110 P CB 1.710 32.935 31.700 -0.791 0.000 0.888 111 L N 4.419 125.178 121.223 -0.774 0.000 2.313 111 L HA 0.496 4.831 4.340 -0.008 0.000 0.283 111 L C -0.798 175.999 176.870 -0.123 0.000 1.013 111 L CA -0.532 54.162 54.840 -0.243 0.000 0.816 111 L CB 1.031 43.039 42.059 -0.085 0.000 1.236 111 L HN 0.143 nan 8.230 nan 0.000 0.419 112 I N 7.984 128.508 120.570 -0.078 0.000 2.412 112 I HA 0.396 4.561 4.170 -0.008 0.000 0.279 112 I C -2.160 173.955 176.117 -0.003 0.000 1.063 112 I CA -1.589 59.666 61.300 -0.075 0.000 1.193 112 I CB 1.045 39.001 38.000 -0.074 0.000 1.370 112 I HN 0.500 nan 8.210 nan 0.000 0.479 113 P HA 0.251 nan 4.420 nan 0.000 0.278 113 P C 0.088 177.532 177.300 0.238 0.000 1.238 113 P CA -0.228 62.942 63.100 0.117 0.000 0.794 113 P CB 1.426 33.208 31.700 0.136 0.000 0.955 114 G N 2.086 110.999 108.800 0.188 0.000 2.448 114 G HA2 0.588 4.544 3.960 -0.008 0.000 0.285 114 G HA3 0.588 4.544 3.960 -0.008 0.000 0.285 114 G C -0.407 174.641 174.900 0.247 0.000 1.176 114 G CA -0.547 44.703 45.100 0.250 0.000 0.852 114 G HN 0.586 nan 8.290 nan 0.000 0.530 115 I N -2.203 118.523 120.570 0.260 0.000 2.994 115 I HA 0.706 4.871 4.170 -0.008 0.000 0.306 115 I C 0.189 176.380 176.117 0.122 0.000 1.195 115 I CA -0.841 60.558 61.300 0.165 0.000 1.001 115 I CB 2.079 40.133 38.000 0.090 0.000 1.244 115 I HN 0.229 nan 8.210 nan 0.000 0.437 116 S N -0.066 115.672 115.700 0.063 0.000 2.628 116 S HA 0.241 4.706 4.470 -0.008 0.000 0.246 116 S C 0.523 175.185 174.600 0.103 0.000 1.062 116 S CA 0.541 58.745 58.200 0.006 0.000 1.028 116 S CB 0.319 63.473 63.200 -0.076 0.000 0.985 116 S HN 0.983 nan 8.310 nan 0.000 0.551 117 T N -1.454 113.149 114.554 0.081 0.000 2.907 117 T HA 0.589 4.934 4.350 -0.008 0.000 0.290 117 T C 1.077 175.807 174.700 0.050 0.000 1.066 117 T CA -0.604 61.540 62.100 0.073 0.000 1.012 117 T CB 1.296 70.193 68.868 0.048 0.000 1.184 117 T HN -0.214 nan 8.240 nan 0.000 0.522 118 V N 1.412 121.367 119.914 0.068 0.000 2.427 118 V HA -0.122 3.994 4.120 -0.008 0.000 0.248 118 V C 2.897 179.001 176.094 0.016 0.000 1.051 118 V CA 2.239 64.579 62.300 0.067 0.000 1.048 118 V CB -1.134 30.797 31.823 0.180 0.000 0.666 118 V HN 0.993 nan 8.190 nan 0.000 0.456 119 S N -0.095 115.626 115.700 0.036 0.000 2.368 119 S HA -0.215 4.250 4.470 -0.008 0.000 0.225 119 S C 1.908 176.510 174.600 0.003 0.000 1.030 119 S CA 1.636 59.854 58.200 0.030 0.000 0.999 119 S CB -0.272 62.952 63.200 0.040 0.000 0.844 119 S HN 0.731 nan 8.310 nan 0.000 0.459 120 E N 0.706 120.902 120.200 -0.007 0.000 2.106 120 E HA -0.114 4.231 4.350 -0.008 0.000 0.192 120 E C 2.057 178.599 176.600 -0.095 0.000 0.984 120 E CA 0.751 57.143 56.400 -0.013 0.000 0.806 120 E CB -0.240 29.466 29.700 0.010 0.000 0.750 120 E HN 0.271 nan 8.360 nan 0.000 0.458 121 L N 0.614 121.709 121.223 -0.213 0.000 2.056 121 L HA -0.112 4.224 4.340 -0.008 0.000 0.207 121 L C 2.172 178.818 176.870 -0.373 0.000 1.078 121 L CA 1.664 56.190 54.840 -0.523 0.000 0.749 121 L CB -0.227 41.479 42.059 -0.588 0.000 0.901 121 L HN 0.099 nan 8.230 nan 0.000 0.433 122 M N -1.454 118.027 119.600 -0.200 0.000 2.175 122 M HA -0.174 4.301 4.480 -0.008 0.000 0.264 122 M C 2.056 178.379 176.300 0.039 0.000 1.063 122 M CA 1.446 56.710 55.300 -0.060 0.000 1.119 122 M CB -0.410 32.206 32.600 0.028 0.000 1.377 122 M HN 0.385 nan 8.290 nan 0.000 0.415 123 L N 0.460 121.716 121.223 0.056 0.000 2.017 123 L HA -0.025 4.310 4.340 -0.008 0.000 0.208 123 L C 2.263 179.278 176.870 0.243 0.000 1.073 123 L CA 2.209 57.137 54.840 0.147 0.000 0.745 123 L CB -1.364 40.765 42.059 0.117 0.000 0.894 123 L HN 0.239 nan 8.230 nan 0.000 0.432 124 G N -0.687 108.234 108.800 0.202 0.000 2.422 124 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.218 124 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.218 124 G C 1.535 176.681 174.900 0.410 0.000 1.146 124 G CA 1.012 46.340 45.100 0.380 0.000 0.769 124 G HN 0.438 nan 8.290 nan 0.000 0.547 125 M N 0.540 120.316 119.600 0.293 0.000 2.296 125 M HA -0.012 4.464 4.480 -0.008 0.000 0.265 125 M C 1.736 178.132 176.300 0.160 0.000 1.064 125 M CA 0.901 56.333 55.300 0.219 0.000 1.109 125 M CB -0.195 32.469 32.600 0.108 0.000 1.396 125 M HN 0.044 nan 8.290 nan 0.000 0.430 126 D N -0.205 120.298 120.400 0.171 0.000 2.218 126 D HA -0.135 4.501 4.640 -0.008 0.000 0.204 126 D C 1.027 177.308 176.300 -0.031 0.000 0.976 126 D CA 1.357 55.394 54.000 0.062 0.000 0.853 126 D CB -0.108 40.719 40.800 0.046 0.000 0.939 126 D HN 0.404 nan 8.370 nan 0.000 0.481 127 Y N -0.749 119.570 120.300 0.031 0.000 2.468 127 Y HA 0.324 4.869 4.550 -0.008 0.000 0.268 127 Y C 1.830 177.698 175.900 -0.053 0.000 1.177 127 Y CA 0.211 58.308 58.100 -0.004 0.000 1.265 127 Y CB 0.601 39.071 38.460 0.016 0.000 1.103 127 Y HN 0.003 nan 8.280 nan 0.000 0.522 128 G N 0.001 108.848 108.800 0.077 0.000 2.176 128 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.253 128 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.253 128 G C 0.107 174.987 174.900 -0.034 0.000 0.979 128 G CA -0.109 44.986 45.100 -0.008 0.000 0.641 128 G HN 0.213 nan 8.290 nan 0.000 0.530 129 L N -0.391 120.836 121.223 0.006 0.000 2.439 129 L HA 0.450 4.785 4.340 -0.008 0.000 0.269 129 L C 1.424 178.210 176.870 -0.140 0.000 1.179 129 L CA 0.239 54.995 54.840 -0.141 0.000 0.828 129 L CB 0.964 42.847 42.059 -0.293 0.000 1.106 129 L HN 0.127 nan 8.230 nan 0.000 0.467 130 K N 0.602 120.842 120.400 -0.267 0.000 2.502 130 K HA 0.158 4.474 4.320 -0.008 0.000 0.211 130 K C -0.350 176.088 176.600 -0.270 0.000 1.259 130 K CA -0.101 56.113 56.287 -0.122 0.000 0.983 130 K CB 0.906 33.377 32.500 -0.047 0.000 1.054 130 K HN 0.453 nan 8.250 nan 0.000 0.572 131 E N 0.619 120.522 120.200 -0.495 0.000 2.151 131 E HA 0.419 4.765 4.350 -0.008 0.000 0.275 131 E C -1.152 175.039 176.600 -0.683 0.000 0.936 131 E CA -0.256 55.898 56.400 -0.409 0.000 0.777 131 E CB 0.803 30.372 29.700 -0.219 0.000 1.108 131 E HN -0.088 nan 8.360 nan 0.000 0.401 132 F N 0.268 120.098 119.950 -0.200 0.000 2.629 132 F HA 0.407 4.931 4.527 -0.005 0.000 0.316 132 F C 0.111 175.990 175.800 0.131 0.000 1.081 132 F CA -1.022 56.952 58.000 -0.043 0.000 0.954 132 F CB 1.573 40.546 39.000 -0.044 0.000 1.337 132 F HN 0.191 nan 8.300 nan 0.000 0.474 133 Q N 0.926 120.976 119.800 0.417 0.000 2.245 133 Q HA 0.397 4.733 4.340 -0.008 0.000 0.256 133 Q C -1.742 174.577 176.000 0.533 0.000 0.942 133 Q CA -0.741 55.287 55.803 0.374 0.000 0.896 133 Q CB 1.562 30.427 28.738 0.211 0.000 1.272 133 Q HN 0.594 nan 8.270 nan 0.000 0.442 134 F N 5.335 125.482 119.950 0.329 0.000 2.308 134 F HA 0.456 4.977 4.527 -0.009 0.000 0.370 134 F C -1.895 174.046 175.800 0.235 0.000 1.100 134 F CA -0.961 57.181 58.000 0.237 0.000 1.108 134 F CB 0.290 39.345 39.000 0.092 0.000 1.293 134 F HN 0.468 nan 8.300 nan 0.000 0.478 135 F N 8.082 127.856 119.950 -0.294 0.000 2.569 135 F HA 0.653 5.177 4.527 -0.006 0.000 0.312 135 F C -2.961 172.652 175.800 -0.313 0.000 1.109 135 F CA -2.722 55.117 58.000 -0.268 0.000 0.919 135 F CB 2.145 41.094 39.000 -0.084 0.000 1.211 135 F HN 0.214 nan 8.300 nan 0.000 0.446 136 P HA 0.311 nan 4.420 nan 0.000 0.286 136 P C -0.016 176.921 177.300 -0.605 0.000 1.321 136 P CA 0.073 62.457 63.100 -1.193 0.000 0.790 136 P CB 1.293 32.330 31.700 -1.105 0.000 0.897 137 A N 4.825 127.420 122.820 -0.375 0.000 1.883 137 A HA -0.311 4.005 4.320 -0.008 0.000 0.222 137 A C 2.072 179.678 177.584 0.038 0.000 1.339 137 A CA 1.886 53.842 52.037 -0.134 0.000 0.692 137 A CB -1.197 17.793 19.000 -0.015 0.000 0.845 137 A HN 0.450 nan 8.150 nan 0.000 0.467 138 E N -0.679 119.549 120.200 0.047 0.000 2.038 138 E HA -0.161 4.184 4.350 -0.008 0.000 0.195 138 E C 2.445 179.044 176.600 -0.001 0.000 1.000 138 E CA 1.392 57.843 56.400 0.086 0.000 0.803 138 E CB -0.874 28.866 29.700 0.068 0.000 0.750 138 E HN 0.628 nan 8.360 nan 0.000 0.448 139 A N 2.011 124.770 122.820 -0.102 0.000 1.986 139 A HA -0.204 4.111 4.320 -0.008 0.000 0.220 139 A C 1.785 179.301 177.584 -0.112 0.000 1.171 139 A CA 1.578 53.543 52.037 -0.121 0.000 0.640 139 A CB -0.500 18.383 19.000 -0.196 0.000 0.811 139 A HN 0.148 nan 8.150 nan 0.000 0.451 140 N N -0.868 117.734 118.700 -0.163 0.000 2.515 140 N HA 0.111 4.846 4.740 -0.008 0.000 0.185 140 N C 1.048 176.597 175.510 0.067 0.000 1.109 140 N CA 1.163 54.147 53.050 -0.111 0.000 0.903 140 N CB 0.230 38.513 38.487 -0.341 0.000 0.969 140 N HN 0.724 nan 8.380 nan 0.000 0.450 141 G N -0.800 108.051 108.800 0.086 0.000 2.145 141 G HA2 -0.024 3.932 3.960 -0.008 0.000 0.145 141 G HA3 -0.024 3.932 3.960 -0.008 0.000 0.145 141 G C 0.633 175.627 174.900 0.157 0.000 1.017 141 G CA 0.261 45.425 45.100 0.108 0.000 0.682 141 G HN 0.624 nan 8.290 nan 0.000 0.504 142 G N -0.925 108.026 108.800 0.253 0.000 2.574 142 G HA2 -0.156 3.800 3.960 -0.008 0.000 0.295 142 G HA3 -0.156 3.800 3.960 -0.008 0.000 0.295 142 G C 1.372 176.362 174.900 0.149 0.000 1.300 142 G CA 1.421 46.706 45.100 0.308 0.000 0.944 142 G HN 1.286 nan 8.290 nan 0.000 0.551 143 V N 0.817 120.612 119.914 -0.198 0.000 2.324 143 V HA -0.223 3.892 4.120 -0.008 0.000 0.250 143 V C 2.925 178.909 176.094 -0.184 0.000 1.060 143 V CA 3.084 65.179 62.300 -0.341 0.000 1.042 143 V CB -0.664 30.876 31.823 -0.473 0.000 0.650 143 V HN 0.675 nan 8.190 nan 0.000 0.450 144 K N -0.074 120.260 120.400 -0.110 0.000 2.057 144 K HA -0.121 4.194 4.320 -0.008 0.000 0.207 144 K C 2.353 178.912 176.600 -0.068 0.000 1.049 144 K CA 1.435 57.674 56.287 -0.079 0.000 0.931 144 K CB -0.408 32.064 32.500 -0.046 0.000 0.714 144 K HN 0.487 nan 8.250 nan 0.000 0.440 145 A N 1.586 124.393 122.820 -0.021 0.000 1.877 145 A HA -0.176 4.139 4.320 -0.008 0.000 0.216 145 A C 2.105 179.606 177.584 -0.138 0.000 1.186 145 A CA 1.241 53.287 52.037 0.014 0.000 0.620 145 A CB -0.609 18.496 19.000 0.175 0.000 0.822 145 A HN 0.243 nan 8.150 nan 0.000 0.443 146 L N -0.044 120.959 121.223 -0.367 0.000 2.042 146 L HA -0.220 4.115 4.340 -0.008 0.000 0.210 146 L C 2.446 179.034 176.870 -0.470 0.000 1.076 146 L CA 2.353 56.692 54.840 -0.836 0.000 0.749 146 L CB -0.788 40.676 42.059 -0.990 0.000 0.893 146 L HN 0.523 nan 8.230 nan 0.000 0.432 147 Q N -0.889 118.749 119.800 -0.271 0.000 2.124 147 Q HA -0.177 4.159 4.340 -0.008 0.000 0.202 147 Q C 2.249 178.186 176.000 -0.105 0.000 0.977 147 Q CA 1.598 57.306 55.803 -0.159 0.000 0.850 147 Q CB -0.325 28.344 28.738 -0.115 0.000 0.901 147 Q HN 0.709 nan 8.270 nan 0.000 0.429 148 A N 0.846 123.610 122.820 -0.093 0.000 1.877 148 A HA -0.168 4.147 4.320 -0.008 0.000 0.216 148 A C 2.010 179.588 177.584 -0.011 0.000 1.186 148 A CA 1.131 53.143 52.037 -0.042 0.000 0.620 148 A CB -0.569 18.417 19.000 -0.023 0.000 0.822 148 A HN 0.292 nan 8.150 nan 0.000 0.443 149 I N -0.421 120.127 120.570 -0.036 0.000 2.252 149 I HA -0.238 3.927 4.170 -0.008 0.000 0.245 149 I C 2.947 179.173 176.117 0.181 0.000 1.102 149 I CA 1.014 62.344 61.300 0.050 0.000 1.385 149 I CB -0.284 37.688 38.000 -0.047 0.000 1.064 149 I HN 0.361 nan 8.210 nan 0.000 0.414 150 A N 0.901 123.737 122.820 0.027 0.000 1.930 150 A HA -0.072 4.243 4.320 -0.008 0.000 0.217 150 A C 2.417 180.154 177.584 0.256 0.000 1.175 150 A CA 1.529 53.705 52.037 0.232 0.000 0.627 150 A CB -1.424 17.609 19.000 0.055 0.000 0.815 150 A HN 0.450 nan 8.150 nan 0.000 0.443 151 G N 0.895 109.744 108.800 0.081 0.000 2.843 151 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.232 151 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.232 151 G C -0.256 174.594 174.900 -0.083 0.000 1.186 151 G CA 1.596 46.697 45.100 0.001 0.000 0.766 151 G HN 0.541 nan 8.290 nan 0.000 0.647 152 P HA 0.125 nan 4.420 nan 0.000 0.239 152 P C -0.364 176.428 177.300 -0.848 0.000 1.184 152 P CA 0.554 63.268 63.100 -0.643 0.000 0.760 152 P CB -0.079 31.062 31.700 -0.932 0.000 0.884 153 F N -0.894 119.097 119.950 0.068 0.000 2.564 153 F HA 0.247 4.770 4.527 -0.007 0.000 0.368 153 F C 1.538 177.390 175.800 0.087 0.000 1.127 153 F CA -0.685 57.363 58.000 0.080 0.000 1.170 153 F CB 0.273 39.335 39.000 0.102 0.000 1.397 153 F HN -0.226 nan 8.300 nan 0.000 0.493 154 S N 0.756 116.552 115.700 0.159 0.000 2.382 154 S HA -0.214 4.251 4.470 -0.008 0.000 0.228 154 S C 1.381 176.058 174.600 0.128 0.000 1.027 154 S CA 1.154 59.427 58.200 0.121 0.000 0.991 154 S CB -0.255 62.984 63.200 0.066 0.000 0.823 154 S HN 0.711 nan 8.310 nan 0.000 0.469 155 Q N 0.622 120.503 119.800 0.134 0.000 2.451 155 Q HA 0.239 4.574 4.340 -0.008 0.000 0.206 155 Q C -0.202 175.853 176.000 0.091 0.000 0.947 155 Q CA 0.120 55.983 55.803 0.100 0.000 0.937 155 Q CB 0.080 28.870 28.738 0.087 0.000 1.025 155 Q HN 0.407 nan 8.270 nan 0.000 0.511 156 V N 1.905 121.895 119.914 0.126 0.000 2.546 156 V HA 0.229 4.344 4.120 -0.008 0.000 0.284 156 V C 0.219 176.286 176.094 -0.045 0.000 1.050 156 V CA -0.386 61.929 62.300 0.026 0.000 0.981 156 V CB 1.253 33.072 31.823 -0.007 0.000 0.990 156 V HN 0.160 nan 8.190 nan 0.000 0.474 157 R N 2.963 123.355 120.500 -0.181 0.000 2.670 157 R HA 0.646 4.981 4.340 -0.008 0.000 0.289 157 R C -1.334 174.808 176.300 -0.263 0.000 0.965 157 R CA -0.488 55.555 56.100 -0.095 0.000 0.899 157 R CB 1.989 32.282 30.300 -0.010 0.000 1.173 157 R HN 0.530 nan 8.270 nan 0.000 0.456 158 F N -0.421 119.613 119.950 0.141 0.000 2.598 158 F HA 0.484 5.006 4.527 -0.008 0.000 0.327 158 F C 0.228 176.108 175.800 0.134 0.000 1.057 158 F CA -0.957 57.145 58.000 0.170 0.000 0.957 158 F CB 1.571 40.671 39.000 0.167 0.000 1.278 158 F HN 0.327 nan 8.300 nan 0.000 0.484 159 C N 3.817 123.341 119.300 0.374 0.000 2.814 159 C HA 0.556 5.012 4.460 -0.008 0.000 0.269 159 C C -2.821 172.320 174.990 0.252 0.000 1.090 159 C CA -2.332 56.823 59.018 0.228 0.000 1.492 159 C CB -0.625 27.189 27.740 0.123 0.000 1.825 159 C HN 0.427 nan 8.230 nan 0.000 0.442 160 P HA 0.240 nan 4.420 nan 0.000 0.268 160 P C -0.954 176.374 177.300 0.047 0.000 1.205 160 P CA 0.462 63.653 63.100 0.152 0.000 0.771 160 P CB 0.400 32.034 31.700 -0.109 0.000 0.858 161 K N 1.936 122.394 120.400 0.097 0.000 2.557 161 K HA 0.595 4.910 4.320 -0.008 0.000 0.257 161 K C -1.433 175.288 176.600 0.203 0.000 0.933 161 K CA -0.638 55.724 56.287 0.126 0.000 0.820 161 K CB 1.667 34.259 32.500 0.154 0.000 1.330 161 K HN 0.680 nan 8.250 nan 0.000 0.432 162 G N 1.505 110.393 108.800 0.148 0.000 3.071 162 G HA2 0.316 4.271 3.960 -0.008 0.000 0.620 162 G HA3 0.316 4.271 3.960 -0.008 0.000 0.620 162 G C 0.424 175.344 174.900 0.035 0.000 1.204 162 G CA 0.016 45.178 45.100 0.104 0.000 1.200 162 G HN 1.272 nan 8.290 nan 0.000 0.530 163 G N 0.178 109.019 108.800 0.068 0.000 2.143 163 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.248 163 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.248 163 G C 0.501 175.457 174.900 0.094 0.000 0.991 163 G CA 0.551 45.691 45.100 0.067 0.000 0.689 163 G HN 1.467 nan 8.290 nan 0.000 0.522 164 I N 1.581 122.217 120.570 0.110 0.000 2.396 164 I HA 0.551 4.717 4.170 -0.008 0.000 0.292 164 I C 0.863 177.087 176.117 0.178 0.000 0.999 164 I CA 0.134 61.522 61.300 0.147 0.000 1.310 164 I CB 1.605 39.664 38.000 0.099 0.000 1.404 164 I HN 0.382 nan 8.210 nan 0.000 0.496 165 S N 5.239 120.951 115.700 0.021 0.000 2.806 165 S HA 0.546 5.012 4.470 -0.008 0.000 0.306 165 S C -2.451 171.722 174.600 -0.712 0.000 1.167 165 S CA -1.257 56.686 58.200 -0.429 0.000 0.847 165 S CB 1.818 64.840 63.200 -0.297 0.000 1.216 165 S HN 0.251 nan 8.310 nan 0.000 0.532 166 P HA 0.118 nan 4.420 nan 0.000 0.222 166 P C 1.283 178.530 177.300 -0.088 0.000 1.147 166 P CA 1.609 64.260 63.100 -0.748 0.000 0.790 166 P CB -0.191 31.062 31.700 -0.745 0.000 0.780 167 A N 0.320 123.059 122.820 -0.135 0.000 2.014 167 A HA -0.137 4.178 4.320 -0.008 0.000 0.218 167 A C 1.695 179.326 177.584 0.079 0.000 1.163 167 A CA 1.798 53.827 52.037 -0.013 0.000 0.652 167 A CB -0.955 18.017 19.000 -0.047 0.000 0.808 167 A HN 0.334 nan 8.150 nan 0.000 0.449 168 N N -2.397 116.393 118.700 0.149 0.000 2.168 168 N HA -0.027 4.708 4.740 -0.008 0.000 0.216 168 N C 1.185 176.918 175.510 0.371 0.000 1.259 168 N CA 0.435 53.614 53.050 0.215 0.000 0.902 168 N CB -0.847 37.771 38.487 0.218 0.000 1.079 168 N HN 0.613 nan 8.380 nan 0.000 0.507 169 Y N 0.541 120.949 120.300 0.181 0.000 2.315 169 Y HA 0.076 4.619 4.550 -0.010 0.000 0.288 169 Y C 1.879 177.922 175.900 0.238 0.000 1.154 169 Y CA 0.500 58.765 58.100 0.275 0.000 1.229 169 Y CB -0.124 38.521 38.460 0.307 0.000 0.980 169 Y HN -0.114 nan 8.280 nan 0.000 0.540 170 R N 0.744 121.168 120.500 -0.127 0.000 2.148 170 R HA -0.107 4.229 4.340 -0.008 0.000 0.223 170 R C 1.457 177.735 176.300 -0.036 0.000 1.088 170 R CA 1.236 57.211 56.100 -0.208 0.000 0.985 170 R CB -0.158 30.017 30.300 -0.209 0.000 0.880 170 R HN 0.505 nan 8.270 nan 0.000 0.451 171 D N -0.324 120.089 120.400 0.023 0.000 2.144 171 D HA -0.176 4.459 4.640 -0.008 0.000 0.200 171 D C 1.514 177.765 176.300 -0.082 0.000 0.978 171 D CA 1.430 55.400 54.000 -0.051 0.000 0.833 171 D CB -0.163 40.575 40.800 -0.104 0.000 0.961 171 D HN 0.277 nan 8.370 nan 0.000 0.470 172 Y N 0.882 121.210 120.300 0.047 0.000 2.206 172 Y HA 0.022 4.569 4.550 -0.006 0.000 0.292 172 Y C 2.533 178.458 175.900 0.041 0.000 1.123 172 Y CA 0.417 58.551 58.100 0.057 0.000 1.142 172 Y CB -0.407 38.126 38.460 0.120 0.000 1.006 172 Y HN -0.132 nan 8.280 nan 0.000 0.518 173 L N -0.603 120.735 121.223 0.192 0.000 2.187 173 L HA -0.260 4.076 4.340 -0.008 0.000 0.213 173 L C 2.481 179.379 176.870 0.047 0.000 1.100 173 L CA 1.032 55.929 54.840 0.095 0.000 0.765 173 L CB -0.685 41.380 42.059 0.010 0.000 0.904 173 L HN 0.237 nan 8.230 nan 0.000 0.437 174 A N -0.345 122.486 122.820 0.018 0.000 2.119 174 A HA 0.049 4.365 4.320 -0.008 0.000 0.217 174 A C 1.188 178.775 177.584 0.006 0.000 1.153 174 A CA 0.348 52.384 52.037 -0.003 0.000 0.692 174 A CB -0.415 18.570 19.000 -0.026 0.000 0.799 174 A HN 0.260 nan 8.150 nan 0.000 0.458 175 L N -0.370 120.866 121.223 0.020 0.000 2.417 175 L HA 0.111 4.446 4.340 -0.008 0.000 0.268 175 L C 1.643 178.543 176.870 0.049 0.000 1.158 175 L CA -0.296 54.557 54.840 0.020 0.000 0.819 175 L CB 0.686 42.754 42.059 0.016 0.000 1.112 175 L HN 0.324 nan 8.230 nan 0.000 0.458 176 K N 1.034 121.461 120.400 0.045 0.000 2.148 176 K HA -0.137 4.178 4.320 -0.008 0.000 0.204 176 K C 1.858 178.517 176.600 0.097 0.000 1.050 176 K CA 1.589 57.912 56.287 0.060 0.000 0.942 176 K CB 0.135 32.663 32.500 0.048 0.000 0.724 176 K HN 0.791 nan 8.250 nan 0.000 0.446 177 S N -0.309 115.470 115.700 0.131 0.000 2.522 177 S HA 0.039 4.504 4.470 -0.008 0.000 0.227 177 S C 0.606 175.375 174.600 0.281 0.000 0.986 177 S CA -0.230 58.110 58.200 0.234 0.000 0.929 177 S CB 0.130 63.526 63.200 0.327 0.000 0.769 177 S HN -0.007 nan 8.310 nan 0.000 0.529 178 V N 2.564 122.599 119.914 0.202 0.000 2.383 178 V HA 0.331 4.446 4.120 -0.008 0.000 0.275 178 V C 0.884 177.065 176.094 0.145 0.000 1.036 178 V CA -0.388 62.037 62.300 0.209 0.000 0.889 178 V CB 1.239 33.184 31.823 0.203 0.000 0.985 178 V HN 0.415 nan 8.190 nan 0.000 0.459 179 L N 4.131 125.434 121.223 0.132 0.000 2.298 179 L HA 0.219 4.554 4.340 -0.008 0.000 0.209 179 L C 0.810 177.723 176.870 0.072 0.000 1.084 179 L CA 0.646 55.534 54.840 0.080 0.000 0.816 179 L CB 0.476 42.564 42.059 0.048 0.000 0.967 179 L HN 0.897 nan 8.230 nan 0.000 0.460 180 C N -1.876 117.480 119.300 0.093 0.000 3.211 180 C HA 0.628 5.083 4.460 -0.008 0.000 0.350 180 C C -0.998 174.061 174.990 0.115 0.000 1.413 180 C CA -1.566 57.506 59.018 0.089 0.000 1.203 180 C CB 0.808 28.571 27.740 0.039 0.000 1.506 180 C HN 0.180 nan 8.230 nan 0.000 0.448 181 I N -0.556 120.084 120.570 0.118 0.000 3.042 181 I HA 0.905 5.071 4.170 -0.008 0.000 0.310 181 I C 0.059 176.207 176.117 0.052 0.000 1.117 181 I CA -0.849 60.517 61.300 0.109 0.000 1.003 181 I CB 1.488 39.596 38.000 0.180 0.000 1.228 181 I HN 1.262 nan 8.210 nan 0.000 0.443 182 G N 1.205 110.026 108.800 0.034 0.000 2.329 182 G HA2 0.624 4.580 3.960 -0.008 0.000 0.309 182 G HA3 0.624 4.580 3.960 -0.008 0.000 0.309 182 G C -0.384 174.492 174.900 -0.039 0.000 1.110 182 G CA -0.535 44.559 45.100 -0.011 0.000 0.923 182 G HN 1.067 nan 8.290 nan 0.000 0.430 183 G N 0.575 109.251 108.800 -0.206 0.000 2.470 183 G HA2 0.454 4.410 3.960 -0.008 0.000 0.320 183 G HA3 0.454 4.410 3.960 -0.008 0.000 0.320 183 G C 0.596 175.265 174.900 -0.384 0.000 1.245 183 G CA -0.140 44.702 45.100 -0.431 0.000 0.935 183 G HN 0.867 nan 8.290 nan 0.000 0.476 184 S N 0.112 115.733 115.700 -0.133 0.000 2.568 184 S HA 0.033 4.498 4.470 -0.008 0.000 0.232 184 S C 1.017 175.619 174.600 0.004 0.000 0.975 184 S CA -0.293 57.867 58.200 -0.067 0.000 0.949 184 S CB -0.309 62.909 63.200 0.030 0.000 0.829 184 S HN 0.906 nan 8.310 nan 0.000 0.479 185 W N 0.938 122.213 121.300 -0.041 0.000 3.278 185 W HA 0.493 5.155 4.660 0.003 0.000 0.308 185 W C 0.737 177.233 176.519 -0.038 0.000 1.253 185 W CA -0.495 56.824 57.345 -0.043 0.000 1.759 185 W CB -0.385 29.036 29.460 -0.066 0.000 1.093 185 W HN 0.112 nan 8.180 nan 0.000 0.648 186 L N 1.213 122.168 121.223 -0.448 0.000 2.313 186 L HA 0.072 4.408 4.340 -0.008 0.000 0.214 186 L C 0.187 177.008 176.870 -0.082 0.000 1.119 186 L CA 0.447 55.123 54.840 -0.272 0.000 0.809 186 L CB -0.403 41.438 42.059 -0.362 0.000 0.933 186 L HN -0.145 nan 8.230 nan 0.000 0.449 187 V N 0.675 120.552 119.914 -0.061 0.000 2.320 187 V HA 0.285 4.400 4.120 -0.008 0.000 0.268 187 V C -2.323 173.778 176.094 0.011 0.000 1.021 187 V CA -1.324 60.969 62.300 -0.013 0.000 0.813 187 V CB 0.841 32.655 31.823 -0.016 0.000 1.054 187 V HN 0.004 nan 8.190 nan 0.000 0.444 188 P HA 0.205 nan 4.420 nan 0.000 0.268 188 P C 1.017 178.324 177.300 0.011 0.000 1.204 188 P CA 0.067 63.185 63.100 0.030 0.000 0.768 188 P CB 1.237 32.956 31.700 0.031 0.000 0.842 189 A N 3.826 126.655 122.820 0.015 0.000 1.940 189 A HA -0.229 4.086 4.320 -0.008 0.000 0.219 189 A C 1.773 179.356 177.584 -0.003 0.000 1.176 189 A CA 2.005 54.049 52.037 0.011 0.000 0.631 189 A CB -1.045 17.965 19.000 0.016 0.000 0.814 189 A HN 0.690 nan 8.150 nan 0.000 0.446 190 D N 0.531 120.926 120.400 -0.008 0.000 2.078 190 D HA -0.111 4.524 4.640 -0.008 0.000 0.193 190 D C 2.043 178.308 176.300 -0.058 0.000 0.990 190 D CA 1.491 55.477 54.000 -0.024 0.000 0.827 190 D CB -0.943 39.847 40.800 -0.018 0.000 0.975 190 D HN 0.386 nan 8.370 nan 0.000 0.451 191 A N 1.102 123.886 122.820 -0.060 0.000 1.986 191 A HA -0.119 4.197 4.320 -0.008 0.000 0.220 191 A C 2.504 179.977 177.584 -0.184 0.000 1.171 191 A CA 1.061 53.033 52.037 -0.109 0.000 0.640 191 A CB -0.966 17.992 19.000 -0.070 0.000 0.811 191 A HN 0.330 nan 8.150 nan 0.000 0.451 192 L N -0.953 120.199 121.223 -0.119 0.000 1.961 192 L HA -0.197 4.138 4.340 -0.008 0.000 0.210 192 L C 2.678 179.395 176.870 -0.255 0.000 1.072 192 L CA 2.290 57.051 54.840 -0.132 0.000 0.749 192 L CB -0.369 41.688 42.059 -0.004 0.000 0.889 192 L HN 0.468 nan 8.230 nan 0.000 0.432 193 E N 0.195 120.336 120.200 -0.098 0.000 2.160 193 E HA -0.205 4.140 4.350 -0.008 0.000 0.195 193 E C 1.667 178.189 176.600 -0.129 0.000 0.991 193 E CA 1.431 57.816 56.400 -0.026 0.000 0.810 193 E CB -0.098 29.617 29.700 0.025 0.000 0.742 193 E HN 0.492 nan 8.360 nan 0.000 0.466 194 A N -0.794 121.908 122.820 -0.196 0.000 2.238 194 A HA 0.343 4.658 4.320 -0.008 0.000 0.208 194 A C 1.755 179.136 177.584 -0.339 0.000 1.177 194 A CA 0.844 52.763 52.037 -0.197 0.000 0.804 194 A CB -0.681 18.230 19.000 -0.147 0.000 0.823 194 A HN 0.417 nan 8.150 nan 0.000 0.482 195 G N -0.025 108.403 108.800 -0.620 0.000 2.168 195 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.257 195 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.257 195 G C 0.083 174.366 174.900 -1.028 0.000 0.997 195 G CA 0.516 45.026 45.100 -0.983 0.000 0.708 195 G HN 0.588 nan 8.290 nan 0.000 0.520 196 D N -0.210 119.803 120.400 -0.645 0.000 2.551 196 D HA 0.364 4.999 4.640 -0.008 0.000 0.223 196 D C 1.274 177.388 176.300 -0.310 0.000 1.144 196 D CA -0.593 53.181 54.000 -0.377 0.000 1.025 196 D CB -0.513 40.167 40.800 -0.200 0.000 1.085 196 D HN 0.488 nan 8.370 nan 0.000 0.506 197 Y N 0.461 120.729 120.300 -0.054 0.000 2.457 197 Y HA -0.040 4.513 4.550 0.005 0.000 0.292 197 Y C 1.662 177.548 175.900 -0.023 0.000 1.125 197 Y CA 0.141 58.217 58.100 -0.041 0.000 1.254 197 Y CB 0.250 38.688 38.460 -0.037 0.000 1.012 197 Y HN 0.241 nan 8.280 nan 0.000 0.555 198 D N -0.304 120.156 120.400 0.101 0.000 2.144 198 D HA -0.131 4.505 4.640 -0.008 0.000 0.200 198 D C 2.124 178.451 176.300 0.045 0.000 0.978 198 D CA 0.680 54.719 54.000 0.065 0.000 0.833 198 D CB -0.062 40.762 40.800 0.039 0.000 0.961 198 D HN 0.009 nan 8.370 nan 0.000 0.470 199 R N 0.448 120.963 120.500 0.025 0.000 2.073 199 R HA -0.053 4.282 4.340 -0.008 0.000 0.234 199 R C 2.243 178.567 176.300 0.040 0.000 1.134 199 R CA 0.750 56.863 56.100 0.021 0.000 0.952 199 R CB -0.608 29.689 30.300 -0.003 0.000 0.850 199 R HN 0.311 nan 8.270 nan 0.000 0.433 200 I N -0.087 120.512 120.570 0.049 0.000 2.179 200 I HA -0.262 3.903 4.170 -0.008 0.000 0.242 200 I C 2.130 178.276 176.117 0.047 0.000 1.088 200 I CA 1.575 62.907 61.300 0.054 0.000 1.357 200 I CB -0.493 37.559 38.000 0.085 0.000 1.051 200 I HN 0.139 nan 8.210 nan 0.000 0.409 201 T N 0.448 115.036 114.554 0.056 0.000 2.788 201 T HA -0.224 4.121 4.350 -0.008 0.000 0.268 201 T C 1.929 176.655 174.700 0.043 0.000 1.044 201 T CA 1.354 63.479 62.100 0.042 0.000 1.139 201 T CB -0.169 68.724 68.868 0.043 0.000 0.867 201 T HN 0.302 nan 8.240 nan 0.000 0.454 202 K N 0.739 121.168 120.400 0.048 0.000 2.025 202 K HA -0.000 4.315 4.320 -0.008 0.000 0.207 202 K C 2.242 178.884 176.600 0.069 0.000 1.049 202 K CA 0.986 57.305 56.287 0.052 0.000 0.933 202 K CB -0.274 32.255 32.500 0.048 0.000 0.714 202 K HN 0.283 nan 8.250 nan 0.000 0.438 203 L N 0.625 121.894 121.223 0.077 0.000 2.012 203 L HA -0.205 4.130 4.340 -0.008 0.000 0.210 203 L C 2.678 179.609 176.870 0.102 0.000 1.073 203 L CA 1.412 56.322 54.840 0.118 0.000 0.748 203 L CB -0.611 41.522 42.059 0.124 0.000 0.891 203 L HN 0.300 nan 8.230 nan 0.000 0.431 204 A N 0.016 122.862 122.820 0.043 0.000 1.883 204 A HA -0.237 4.078 4.320 -0.008 0.000 0.217 204 A C 2.376 179.994 177.584 0.056 0.000 1.186 204 A CA 1.738 53.785 52.037 0.017 0.000 0.624 204 A CB -0.546 18.451 19.000 -0.004 0.000 0.822 204 A HN 0.310 nan 8.150 nan 0.000 0.444 205 R N -0.349 120.186 120.500 0.059 0.000 2.080 205 R HA -0.186 4.149 4.340 -0.008 0.000 0.236 205 R C 2.210 178.566 176.300 0.094 0.000 1.137 205 R CA 1.941 58.080 56.100 0.065 0.000 0.943 205 R CB -0.429 29.904 30.300 0.054 0.000 0.846 205 R HN 0.725 nan 8.270 nan 0.000 0.431 206 E N 0.246 120.512 120.200 0.110 0.000 2.085 206 E HA -0.202 4.144 4.350 -0.008 0.000 0.194 206 E C 2.037 178.763 176.600 0.210 0.000 0.994 206 E CA 1.186 57.670 56.400 0.140 0.000 0.801 206 E CB -0.175 29.605 29.700 0.134 0.000 0.743 206 E HN 0.386 nan 8.360 nan 0.000 0.453 207 A N 1.122 124.085 122.820 0.240 0.000 1.851 207 A HA -0.190 4.125 4.320 -0.008 0.000 0.216 207 A C 2.576 180.359 177.584 0.332 0.000 1.195 207 A CA 1.622 53.861 52.037 0.337 0.000 0.622 207 A CB -0.949 18.169 19.000 0.198 0.000 0.831 207 A HN 0.131 nan 8.150 nan 0.000 0.444 208 V N 0.145 120.175 119.914 0.193 0.000 2.287 208 V HA -0.315 3.800 4.120 -0.008 0.000 0.248 208 V C 2.578 178.755 176.094 0.139 0.000 1.053 208 V CA 2.500 64.889 62.300 0.148 0.000 1.027 208 V CB -0.859 31.016 31.823 0.087 0.000 0.646 208 V HN 0.789 nan 8.190 nan 0.000 0.447 209 E N 0.497 120.774 120.200 0.128 0.000 2.051 209 E HA -0.194 4.152 4.350 -0.008 0.000 0.192 209 E C 2.150 178.817 176.600 0.112 0.000 0.991 209 E CA 1.386 57.847 56.400 0.101 0.000 0.799 209 E CB -0.490 29.263 29.700 0.089 0.000 0.748 209 E HN 0.587 nan 8.360 nan 0.000 0.449 210 G N -0.329 108.580 108.800 0.181 0.000 2.708 210 G HA2 -0.065 3.890 3.960 -0.008 0.000 0.210 210 G HA3 -0.065 3.890 3.960 -0.008 0.000 0.210 210 G C 1.275 176.212 174.900 0.061 0.000 1.141 210 G CA 0.570 45.780 45.100 0.183 0.000 0.788 210 G HN 0.367 nan 8.290 nan 0.000 0.531 211 A N 0.280 123.134 122.820 0.057 0.000 2.030 211 A HA 0.276 4.591 4.320 -0.008 0.000 0.215 211 A C 1.340 178.888 177.584 -0.059 0.000 1.164 211 A CA 0.069 52.055 52.037 -0.085 0.000 0.697 211 A CB 0.047 19.073 19.000 0.044 0.000 0.827 211 A HN 0.308 nan 8.150 nan 0.000 0.457 212 K N 0.948 121.344 120.400 -0.006 0.000 2.430 212 K HA 0.315 4.630 4.320 -0.008 0.000 0.280 212 K C -0.338 176.248 176.600 -0.022 0.000 1.063 212 K CA 0.217 56.501 56.287 -0.005 0.000 1.071 212 K CB -0.168 32.340 32.500 0.012 0.000 0.899 212 K HN 0.423 nan 8.250 nan 0.000 0.473 213 L N 0.000 121.208 121.223 -0.025 0.000 2.949 213 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 213 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 213 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502