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 1fq0_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 EFKFFPAEAN GGVKALQAIA DATA SEQUENCE GPFSQVRFCP TGGISPANYR 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 0.000 176.150 176.300 -0.250 0.000 1.140 1 M CA 0.000 55.060 55.300 -0.400 0.000 0.988 1 M CB 0.000 32.001 32.600 -0.999 0.000 1.302 2 K N 1.757 122.027 120.400 -0.217 0.000 2.209 2 K HA -0.035 4.290 4.320 0.007 0.000 0.204 2 K C 0.245 176.811 176.600 -0.058 0.000 1.048 2 K CA 1.791 58.014 56.287 -0.106 0.000 0.940 2 K CB -0.029 32.419 32.500 -0.086 0.000 0.729 2 K HN 0.644 nan 8.250 nan 0.000 0.451 3 N N -0.196 118.441 118.700 -0.105 0.000 2.336 3 N HA -0.006 4.738 4.740 0.007 0.000 0.189 3 N C -0.856 174.845 175.510 0.318 0.000 1.113 3 N CA 0.372 53.460 53.050 0.065 0.000 0.858 3 N CB 0.240 38.768 38.487 0.069 0.000 0.970 3 N HN 0.262 nan 8.380 nan 0.000 0.471 4 W N 1.670 122.972 121.300 0.003 0.000 2.282 4 W HA 0.405 5.076 4.660 0.018 0.000 0.322 4 W C 1.115 177.635 176.519 0.001 0.000 1.011 4 W CA -1.428 55.919 57.345 0.002 0.000 1.392 4 W CB 0.192 29.651 29.460 -0.001 0.000 1.215 4 W HN -0.116 nan 8.180 nan 0.000 0.394 5 K N 0.786 121.299 120.400 0.188 0.000 2.211 5 K HA -0.034 4.290 4.320 0.007 0.000 0.203 5 K C 0.588 177.245 176.600 0.094 0.000 1.050 5 K CA 0.899 57.252 56.287 0.110 0.000 0.945 5 K CB 0.153 32.695 32.500 0.070 0.000 0.732 5 K HN 0.105 nan 8.250 nan 0.000 0.451 6 T N 1.681 116.289 114.554 0.091 0.000 2.758 6 T HA 0.145 4.500 4.350 0.007 0.000 0.285 6 T C -0.186 174.569 174.700 0.091 0.000 0.981 6 T CA -0.643 61.492 62.100 0.058 0.000 0.965 6 T CB 1.513 70.393 68.868 0.021 0.000 0.927 6 T HN 0.174 nan 8.240 nan 0.000 0.448 7 S N 2.390 118.146 115.700 0.093 0.000 2.603 7 S HA 0.476 4.950 4.470 0.007 0.000 0.268 7 S C 1.719 176.360 174.600 0.070 0.000 1.317 7 S CA -0.364 57.918 58.200 0.137 0.000 1.012 7 S CB 0.935 64.192 63.200 0.095 0.000 0.926 7 S HN 0.754 nan 8.310 nan 0.000 0.539 8 A N 0.830 123.721 122.820 0.119 0.000 1.933 8 A HA -0.088 4.237 4.320 0.007 0.000 0.218 8 A C 2.129 179.687 177.584 -0.044 0.000 1.175 8 A CA 1.579 53.617 52.037 0.003 0.000 0.628 8 A CB -1.082 17.960 19.000 0.070 0.000 0.814 8 A HN 1.012 nan 8.150 nan 0.000 0.444 9 E N 0.448 120.644 120.200 -0.008 0.000 2.077 9 E HA -0.197 4.158 4.350 0.007 0.000 0.193 9 E C 2.223 178.801 176.600 -0.037 0.000 0.989 9 E CA 1.659 58.043 56.400 -0.026 0.000 0.800 9 E CB -0.139 29.557 29.700 -0.007 0.000 0.746 9 E HN 0.736 nan 8.360 nan 0.000 0.452 10 S N 0.409 116.093 115.700 -0.027 0.000 2.399 10 S HA -0.140 4.334 4.470 0.007 0.000 0.231 10 S C 2.022 176.577 174.600 -0.076 0.000 1.022 10 S CA 0.840 59.019 58.200 -0.035 0.000 0.983 10 S CB -0.296 62.894 63.200 -0.016 0.000 0.803 10 S HN 0.235 nan 8.310 nan 0.000 0.480 11 I N 2.077 122.575 120.570 -0.121 0.000 2.179 11 I HA -0.056 4.119 4.170 0.007 0.000 0.242 11 I C 2.413 178.399 176.117 -0.218 0.000 1.088 11 I CA 1.145 62.308 61.300 -0.229 0.000 1.357 11 I CB -1.317 36.457 38.000 -0.377 0.000 1.051 11 I HN 0.372 nan 8.210 nan 0.000 0.409 12 L N 0.246 121.373 121.223 -0.160 0.000 2.240 12 L HA -0.108 4.236 4.340 0.007 0.000 0.211 12 L C 2.301 179.133 176.870 -0.063 0.000 1.106 12 L CA 1.448 56.220 54.840 -0.112 0.000 0.793 12 L CB -0.821 41.192 42.059 -0.076 0.000 0.927 12 L HN 0.346 nan 8.230 nan 0.000 0.446 13 T N -5.659 108.864 114.554 -0.052 0.000 3.100 13 T HA -0.029 4.325 4.350 0.007 0.000 0.253 13 T C 1.668 176.352 174.700 -0.027 0.000 1.118 13 T CA 0.637 62.721 62.100 -0.027 0.000 1.058 13 T CB -0.228 68.631 68.868 -0.016 0.000 0.953 13 T HN 0.101 nan 8.240 nan 0.000 0.515 14 T N 1.469 115.995 114.554 -0.047 0.000 2.665 14 T HA 0.224 4.578 4.350 0.007 0.000 0.268 14 T C 1.079 175.765 174.700 -0.023 0.000 1.035 14 T CA 1.478 63.555 62.100 -0.040 0.000 1.151 14 T CB -0.581 68.249 68.868 -0.064 0.000 0.862 14 T HN 0.767 nan 8.240 nan 0.000 0.438 15 G N -0.169 108.617 108.800 -0.023 0.000 2.649 15 G HA2 0.498 4.462 3.960 0.007 0.000 0.290 15 G HA3 0.498 4.462 3.960 0.007 0.000 0.290 15 G C -2.443 172.465 174.900 0.014 0.000 1.426 15 G CA -0.839 44.260 45.100 -0.001 0.000 0.794 15 G HN -0.141 nan 8.290 nan 0.000 0.483 16 P HA 0.138 nan 4.420 nan 0.000 0.236 16 P C 0.051 177.414 177.300 0.105 0.000 1.177 16 P CA 0.390 63.541 63.100 0.084 0.000 0.773 16 P CB 0.745 32.514 31.700 0.116 0.000 0.878 17 V N 0.728 120.676 119.914 0.056 0.000 2.577 17 V HA 0.239 4.363 4.120 0.007 0.000 0.303 17 V C -0.253 175.801 176.094 -0.066 0.000 1.042 17 V CA -0.811 61.490 62.300 0.002 0.000 0.872 17 V CB 2.872 34.666 31.823 -0.048 0.000 0.998 17 V HN -0.320 nan 8.190 nan 0.000 0.423 18 V N 7.328 127.194 119.914 -0.080 0.000 2.313 18 V HA 0.382 4.506 4.120 0.007 0.000 0.278 18 V C -2.162 173.865 176.094 -0.112 0.000 1.017 18 V CA -1.809 60.440 62.300 -0.086 0.000 0.823 18 V CB 1.885 33.663 31.823 -0.074 0.000 1.010 18 V HN 0.725 nan 8.190 nan 0.000 0.443 19 P HA 0.126 nan 4.420 nan 0.000 0.271 19 P C -0.478 176.774 177.300 -0.081 0.000 1.220 19 P CA 0.073 63.079 63.100 -0.156 0.000 0.768 19 P CB 1.310 32.916 31.700 -0.156 0.000 0.848 20 V N 6.243 126.105 119.914 -0.086 0.000 2.334 20 V HA 0.235 4.359 4.120 0.007 0.000 0.267 20 V C 0.738 176.804 176.094 -0.047 0.000 1.040 20 V CA -0.279 61.993 62.300 -0.048 0.000 0.866 20 V CB 0.125 31.927 31.823 -0.035 0.000 1.019 20 V HN 0.405 nan 8.190 nan 0.000 0.468 21 I N 5.183 125.731 120.570 -0.037 0.000 2.359 21 I HA 0.430 4.604 4.170 0.007 0.000 0.294 21 I C -0.395 175.708 176.117 -0.023 0.000 0.987 21 I CA -0.683 60.598 61.300 -0.031 0.000 1.225 21 I CB 2.021 40.006 38.000 -0.026 0.000 1.366 21 I HN 0.232 nan 8.210 nan 0.000 0.466 22 V N 7.348 127.254 119.914 -0.013 0.000 2.284 22 V HA 0.201 4.325 4.120 0.007 0.000 0.274 22 V C -0.051 176.049 176.094 0.009 0.000 1.023 22 V CA -0.623 61.674 62.300 -0.006 0.000 0.808 22 V CB 1.382 33.205 31.823 -0.001 0.000 1.035 22 V HN 0.417 nan 8.190 nan 0.000 0.445 23 V N 5.581 125.502 119.914 0.012 0.000 2.339 23 V HA 0.265 4.389 4.120 0.007 0.000 0.261 23 V C 1.182 177.297 176.094 0.035 0.000 1.058 23 V CA -0.283 62.039 62.300 0.036 0.000 0.897 23 V CB 0.650 32.490 31.823 0.029 0.000 1.052 23 V HN 0.787 nan 8.190 nan 0.000 0.480 24 K N 2.639 123.073 120.400 0.056 0.000 2.186 24 K HA 0.125 4.449 4.320 0.007 0.000 0.202 24 K C 0.390 177.006 176.600 0.026 0.000 1.052 24 K CA 0.787 57.098 56.287 0.040 0.000 0.965 24 K CB 0.245 32.773 32.500 0.047 0.000 0.746 24 K HN 0.489 nan 8.250 nan 0.000 0.457 25 K N 1.393 121.816 120.400 0.038 0.000 2.394 25 K HA 0.116 4.440 4.320 0.007 0.000 0.260 25 K C 0.219 176.775 176.600 -0.075 0.000 0.967 25 K CA -0.308 55.939 56.287 -0.067 0.000 0.855 25 K CB 1.950 34.320 32.500 -0.217 0.000 1.101 25 K HN -0.154 nan 8.250 nan 0.000 0.433 26 L N 3.962 125.149 121.223 -0.061 0.000 2.051 26 L HA -0.268 4.077 4.340 0.007 0.000 0.214 26 L C 2.281 179.120 176.870 -0.051 0.000 1.076 26 L CA 2.025 56.839 54.840 -0.043 0.000 0.758 26 L CB -0.364 41.668 42.059 -0.044 0.000 0.890 26 L HN 0.771 nan 8.230 nan 0.000 0.433 27 E N -1.975 118.156 120.200 -0.115 0.000 2.265 27 E HA -0.273 4.082 4.350 0.007 0.000 0.196 27 E C 1.560 178.147 176.600 -0.022 0.000 0.996 27 E CA 1.497 57.837 56.400 -0.101 0.000 0.832 27 E CB -0.728 28.886 29.700 -0.143 0.000 0.756 27 E HN 0.632 nan 8.360 nan 0.000 0.491 28 H N 0.677 119.770 119.070 0.040 0.000 2.535 28 H HA 0.278 4.837 4.556 0.005 0.000 0.273 28 H C 2.081 177.439 175.328 0.049 0.000 0.983 28 H CA 0.783 56.884 56.048 0.088 0.000 1.238 28 H CB -0.087 29.744 29.762 0.114 0.000 1.412 28 H HN 0.352 nan 8.280 nan 0.000 0.562 29 A N 0.758 123.653 122.820 0.126 0.000 1.859 29 A HA -0.173 4.151 4.320 0.007 0.000 0.217 29 A C 2.738 180.330 177.584 0.013 0.000 1.198 29 A CA 2.150 54.221 52.037 0.057 0.000 0.629 29 A CB -0.994 18.016 19.000 0.017 0.000 0.830 29 A HN 0.204 nan 8.150 nan 0.000 0.446 30 V N 1.267 121.169 119.914 -0.020 0.000 2.261 30 V HA -0.167 3.958 4.120 0.007 0.000 0.246 30 V C -0.018 176.012 176.094 -0.107 0.000 1.047 30 V CA 2.503 64.769 62.300 -0.056 0.000 1.015 30 V CB -1.609 30.177 31.823 -0.061 0.000 0.642 30 V HN 0.501 nan 8.190 nan 0.000 0.446 31 P HA -0.221 nan 4.420 nan 0.000 0.217 31 P C 1.914 179.021 177.300 -0.323 0.000 1.150 31 P CA 1.778 64.604 63.100 -0.457 0.000 0.832 31 P CB -0.171 30.960 31.700 -0.947 0.000 0.787 32 M N -0.195 119.378 119.600 -0.046 0.000 2.117 32 M HA -0.119 4.365 4.480 0.007 0.000 0.262 32 M C 2.062 178.390 176.300 0.047 0.000 1.065 32 M CA 2.168 57.557 55.300 0.148 0.000 1.114 32 M CB -0.534 32.159 32.600 0.155 0.000 1.361 32 M HN -0.108 nan 8.290 nan 0.000 0.408 33 A N 0.915 123.735 122.820 0.000 0.000 1.877 33 A HA -0.189 4.136 4.320 0.007 0.000 0.216 33 A C 2.044 179.619 177.584 -0.015 0.000 1.186 33 A CA 1.980 54.011 52.037 -0.009 0.000 0.620 33 A CB -0.586 18.403 19.000 -0.018 0.000 0.822 33 A HN 0.609 nan 8.150 nan 0.000 0.443 34 K N -0.153 120.224 120.400 -0.040 0.000 2.063 34 K HA -0.076 4.249 4.320 0.007 0.000 0.208 34 K C 2.264 178.856 176.600 -0.013 0.000 1.048 34 K CA 1.198 57.462 56.287 -0.038 0.000 0.928 34 K CB -0.361 32.097 32.500 -0.071 0.000 0.713 34 K HN 0.435 nan 8.250 nan 0.000 0.442 35 A N 1.298 124.122 122.820 0.006 0.000 1.933 35 A HA -0.126 4.198 4.320 0.007 0.000 0.218 35 A C 2.116 179.723 177.584 0.037 0.000 1.175 35 A CA 1.264 53.335 52.037 0.058 0.000 0.628 35 A CB -0.554 18.548 19.000 0.170 0.000 0.814 35 A HN 0.159 nan 8.150 nan 0.000 0.444 36 L N -0.897 120.339 121.223 0.022 0.000 2.072 36 L HA -0.110 4.234 4.340 0.007 0.000 0.205 36 L C 2.504 179.374 176.870 -0.001 0.000 1.079 36 L CA 0.777 55.617 54.840 0.001 0.000 0.752 36 L CB -0.404 41.648 42.059 -0.012 0.000 0.906 36 L HN 0.232 nan 8.230 nan 0.000 0.436 37 V N 0.097 120.011 119.914 -0.000 0.000 2.343 37 V HA -0.279 3.845 4.120 0.007 0.000 0.247 37 V C 2.721 178.816 176.094 0.003 0.000 1.051 37 V CA 1.747 64.047 62.300 -0.001 0.000 1.036 37 V CB -0.756 31.065 31.823 -0.003 0.000 0.654 37 V HN 0.479 nan 8.190 nan 0.000 0.451 38 A N 0.322 123.145 122.820 0.006 0.000 1.972 38 A HA -0.079 4.246 4.320 0.007 0.000 0.219 38 A C 2.172 179.765 177.584 0.014 0.000 1.169 38 A CA 1.753 53.797 52.037 0.010 0.000 0.635 38 A CB -0.800 18.209 19.000 0.015 0.000 0.810 38 A HN 0.576 nan 8.150 nan 0.000 0.446 39 G N -2.221 106.588 108.800 0.014 0.000 3.088 39 G HA2 0.389 4.353 3.960 0.007 0.000 0.212 39 G HA3 0.389 4.353 3.960 0.007 0.000 0.212 39 G C 1.046 175.955 174.900 0.014 0.000 1.173 39 G CA 0.455 45.565 45.100 0.017 0.000 0.779 39 G HN 1.605 nan 8.290 nan 0.000 0.540 40 G N -1.368 107.438 108.800 0.010 0.000 2.141 40 G HA2 -0.211 3.754 3.960 0.007 0.000 0.242 40 G HA3 -0.211 3.754 3.960 0.007 0.000 0.242 40 G C 0.000 174.902 174.900 0.003 0.000 0.982 40 G CA 0.105 45.211 45.100 0.009 0.000 0.662 40 G HN 0.733 nan 8.290 nan 0.000 0.527 41 V N 0.522 120.432 119.914 -0.006 0.000 2.357 41 V HA 0.598 4.723 4.120 0.007 0.000 0.284 41 V C 1.119 177.205 176.094 -0.013 0.000 1.018 41 V CA -0.316 61.974 62.300 -0.018 0.000 0.841 41 V CB 1.475 33.274 31.823 -0.040 0.000 0.991 41 V HN 0.327 nan 8.190 nan 0.000 0.437 42 R N 2.682 123.176 120.500 -0.011 0.000 2.369 42 R HA 0.288 4.633 4.340 0.007 0.000 0.210 42 R C 0.001 176.312 176.300 0.018 0.000 0.881 42 R CA 0.171 56.272 56.100 0.002 0.000 1.031 42 R CB 1.154 31.454 30.300 0.000 0.000 1.184 42 R HN 0.531 nan 8.270 nan 0.000 0.581 43 V N 3.810 123.724 119.914 -0.001 0.000 2.372 43 V HA 0.215 4.340 4.120 0.007 0.000 0.261 43 V C -0.148 176.001 176.094 0.092 0.000 1.055 43 V CA 0.127 62.437 62.300 0.016 0.000 0.930 43 V CB 1.012 32.748 31.823 -0.146 0.000 1.031 43 V HN 0.143 nan 8.190 nan 0.000 0.479 44 L N 4.995 126.348 121.223 0.217 0.000 2.294 44 L HA 0.523 4.867 4.340 0.007 0.000 0.283 44 L C 0.303 177.294 176.870 0.202 0.000 1.015 44 L CA -0.261 54.669 54.840 0.149 0.000 0.831 44 L CB 1.634 43.726 42.059 0.055 0.000 1.217 44 L HN 0.617 nan 8.230 nan 0.000 0.420 45 E N 3.600 123.902 120.200 0.171 0.000 2.001 45 E HA 0.260 4.614 4.350 0.007 0.000 0.279 45 E C -1.094 175.498 176.600 -0.014 0.000 1.045 45 E CA -0.550 55.918 56.400 0.112 0.000 0.833 45 E CB 1.153 30.934 29.700 0.135 0.000 1.077 45 E HN 0.351 nan 8.360 nan 0.000 0.397 46 V N 5.597 125.462 119.914 -0.082 0.000 2.320 46 V HA 0.081 4.205 4.120 0.007 0.000 0.265 46 V C 0.585 176.627 176.094 -0.086 0.000 1.048 46 V CA -0.548 61.705 62.300 -0.078 0.000 0.865 46 V CB 0.565 32.332 31.823 -0.093 0.000 1.043 46 V HN 0.772 nan 8.190 nan 0.000 0.474 47 T N 3.469 117.983 114.554 -0.066 0.000 2.916 47 T HA 0.325 4.679 4.350 0.007 0.000 0.303 47 T C 0.145 174.805 174.700 -0.065 0.000 1.025 47 T CA -0.465 61.592 62.100 -0.071 0.000 1.142 47 T CB 0.435 69.265 68.868 -0.063 0.000 0.947 47 T HN 0.385 nan 8.240 nan 0.000 0.544 48 L N 3.679 124.859 121.223 -0.071 0.000 2.391 48 L HA 0.278 4.623 4.340 0.007 0.000 0.249 48 L C 1.645 178.487 176.870 -0.047 0.000 1.308 48 L CA -0.086 54.718 54.840 -0.060 0.000 1.209 48 L CB -0.528 41.493 42.059 -0.063 0.000 1.401 48 L HN 0.731 nan 8.230 nan 0.000 0.416 49 R N -0.342 120.135 120.500 -0.039 0.000 2.531 49 R HA 0.154 4.499 4.340 0.007 0.000 0.316 49 R C 0.162 176.450 176.300 -0.020 0.000 0.955 49 R CA 0.084 56.167 56.100 -0.028 0.000 1.120 49 R CB 1.205 31.490 30.300 -0.026 0.000 1.361 49 R HN 0.463 nan 8.270 nan 0.000 0.534 50 T N -2.510 112.032 114.554 -0.021 0.000 2.906 50 T HA 0.156 4.510 4.350 0.007 0.000 0.295 50 T C 1.026 175.715 174.700 -0.020 0.000 1.075 50 T CA -0.912 61.178 62.100 -0.015 0.000 1.005 50 T CB 2.409 71.272 68.868 -0.009 0.000 1.136 50 T HN 0.152 nan 8.240 nan 0.000 0.498 51 E N -0.181 120.009 120.200 -0.017 0.000 2.118 51 E HA -0.200 4.154 4.350 0.007 0.000 0.195 51 E C 1.830 178.415 176.600 -0.023 0.000 0.992 51 E CA 1.701 58.089 56.400 -0.020 0.000 0.804 51 E CB -0.726 28.964 29.700 -0.017 0.000 0.741 51 E HN 0.777 nan 8.360 nan 0.000 0.458 52 C N -0.324 118.962 119.300 -0.023 0.000 2.576 52 C HA 0.628 5.093 4.460 0.007 0.000 0.267 52 C C 2.568 177.540 174.990 -0.030 0.000 1.364 52 C CA -0.404 58.599 59.018 -0.026 0.000 1.723 52 C CB -0.766 26.959 27.740 -0.024 0.000 1.778 52 C HN 0.492 nan 8.230 nan 0.000 0.572 53 A N 1.996 124.796 122.820 -0.033 0.000 1.873 53 A HA -0.108 4.217 4.320 0.007 0.000 0.218 53 A C 2.372 179.924 177.584 -0.054 0.000 1.193 53 A CA 2.661 54.672 52.037 -0.042 0.000 0.629 53 A CB -1.039 17.933 19.000 -0.047 0.000 0.826 53 A HN 0.527 nan 8.150 nan 0.000 0.447 54 V N 0.551 120.432 119.914 -0.054 0.000 2.407 54 V HA -0.232 3.892 4.120 0.007 0.000 0.248 54 V C 2.065 178.126 176.094 -0.055 0.000 1.055 54 V CA 2.252 64.516 62.300 -0.061 0.000 1.049 54 V CB -0.835 30.955 31.823 -0.055 0.000 0.662 54 V HN 0.501 nan 8.190 nan 0.000 0.455 55 D N 0.255 120.628 120.400 -0.045 0.000 2.219 55 D HA -0.064 4.581 4.640 0.007 0.000 0.205 55 D C 2.192 178.467 176.300 -0.042 0.000 0.970 55 D CA 1.447 55.423 54.000 -0.041 0.000 0.851 55 D CB -0.108 40.671 40.800 -0.035 0.000 0.943 55 D HN 0.460 nan 8.370 nan 0.000 0.488 56 A N 0.661 123.456 122.820 -0.042 0.000 1.897 56 A HA -0.081 4.244 4.320 0.007 0.000 0.215 56 A C 2.339 179.893 177.584 -0.050 0.000 1.181 56 A CA 0.581 52.596 52.037 -0.038 0.000 0.620 56 A CB -0.561 18.422 19.000 -0.029 0.000 0.821 56 A HN 0.150 nan 8.150 nan 0.000 0.443 57 I N -0.921 119.609 120.570 -0.066 0.000 2.127 57 I HA -0.290 3.885 4.170 0.007 0.000 0.241 57 I C 2.759 178.831 176.117 -0.074 0.000 1.075 57 I CA 1.855 63.102 61.300 -0.087 0.000 1.334 57 I CB -0.351 37.581 38.000 -0.114 0.000 1.040 57 I HN 0.362 nan 8.210 nan 0.000 0.405 58 R N 0.946 121.407 120.500 -0.064 0.000 2.081 58 R HA -0.185 4.159 4.340 0.007 0.000 0.235 58 R C 2.354 178.626 176.300 -0.046 0.000 1.131 58 R CA 1.665 57.733 56.100 -0.055 0.000 0.960 58 R CB -0.226 30.045 30.300 -0.048 0.000 0.856 58 R HN 0.387 nan 8.270 nan 0.000 0.436 59 A N 0.677 123.471 122.820 -0.043 0.000 1.930 59 A HA -0.097 4.228 4.320 0.007 0.000 0.217 59 A C 2.108 179.669 177.584 -0.039 0.000 1.175 59 A CA 1.116 53.130 52.037 -0.038 0.000 0.627 59 A CB -0.364 18.615 19.000 -0.035 0.000 0.815 59 A HN 0.333 nan 8.150 nan 0.000 0.443 60 I N -0.304 120.241 120.570 -0.041 0.000 2.315 60 I HA -0.244 3.930 4.170 0.007 0.000 0.248 60 I C 2.885 178.979 176.117 -0.039 0.000 1.117 60 I CA 0.992 62.269 61.300 -0.039 0.000 1.404 60 I CB -0.192 37.784 38.000 -0.040 0.000 1.071 60 I HN 0.350 nan 8.210 nan 0.000 0.419 61 A N 0.319 123.112 122.820 -0.045 0.000 1.969 61 A HA -0.224 4.101 4.320 0.007 0.000 0.218 61 A C 2.351 179.915 177.584 -0.034 0.000 1.169 61 A CA 1.670 53.682 52.037 -0.042 0.000 0.635 61 A CB -0.346 18.623 19.000 -0.052 0.000 0.810 61 A HN 0.363 nan 8.150 nan 0.000 0.445 62 K N -0.803 119.576 120.400 -0.034 0.000 2.128 62 K HA -0.024 4.301 4.320 0.007 0.000 0.202 62 K C 1.379 177.962 176.600 -0.028 0.000 1.050 62 K CA 1.046 57.315 56.287 -0.030 0.000 0.966 62 K CB 0.070 32.552 32.500 -0.030 0.000 0.759 62 K HN 0.314 nan 8.250 nan 0.000 0.454 63 E N 0.091 120.272 120.200 -0.031 0.000 2.400 63 E HA 0.031 4.385 4.350 0.007 0.000 0.195 63 E C -0.006 176.575 176.600 -0.031 0.000 1.012 63 E CA 0.379 56.760 56.400 -0.032 0.000 0.875 63 E CB 1.227 30.905 29.700 -0.037 0.000 0.859 63 E HN 0.038 nan 8.360 nan 0.000 0.498 64 V N 2.525 122.422 119.914 -0.030 0.000 2.468 64 V HA 0.132 4.257 4.120 0.007 0.000 0.256 64 V C -2.098 173.984 176.094 -0.020 0.000 0.998 64 V CA -0.953 61.332 62.300 -0.026 0.000 1.114 64 V CB 1.186 32.992 31.823 -0.027 0.000 1.378 64 V HN -0.074 nan 8.190 nan 0.000 0.573 65 P HA -0.144 nan 4.420 nan 0.000 0.218 65 P C 1.115 178.410 177.300 -0.008 0.000 1.146 65 P CA 1.165 64.257 63.100 -0.014 0.000 0.813 65 P CB 0.299 31.991 31.700 -0.014 0.000 0.778 66 E N -0.494 119.701 120.200 -0.007 0.000 2.427 66 E HA 0.119 4.474 4.350 0.007 0.000 0.196 66 E C 0.936 177.538 176.600 0.002 0.000 1.028 66 E CA 0.205 56.603 56.400 -0.003 0.000 0.864 66 E CB -0.863 28.835 29.700 -0.004 0.000 0.813 66 E HN 0.188 nan 8.360 nan 0.000 0.514 67 A N 1.070 123.892 122.820 0.002 0.000 2.322 67 A HA 0.455 4.779 4.320 0.007 0.000 0.269 67 A C -0.074 177.529 177.584 0.030 0.000 1.094 67 A CA -0.531 51.514 52.037 0.013 0.000 0.807 67 A CB 0.254 19.258 19.000 0.006 0.000 1.047 67 A HN 0.215 nan 8.150 nan 0.000 0.487 68 I N 2.747 123.355 120.570 0.062 0.000 2.268 68 I HA 0.138 4.312 4.170 0.007 0.000 0.290 68 I C -0.032 176.210 176.117 0.209 0.000 1.125 68 I CA -0.158 61.215 61.300 0.122 0.000 1.236 68 I CB 0.668 38.737 38.000 0.117 0.000 1.469 68 I HN 0.367 nan 8.210 nan 0.000 0.512 69 V N 6.003 125.957 119.914 0.067 0.000 2.583 69 V HA 0.758 4.882 4.120 0.007 0.000 0.287 69 V C 0.549 176.429 176.094 -0.356 0.000 1.051 69 V CA 0.268 62.536 62.300 -0.053 0.000 1.010 69 V CB 1.228 33.000 31.823 -0.086 0.000 0.988 69 V HN 0.757 nan 8.190 nan 0.000 0.478 70 G N 4.133 112.471 108.800 -0.771 0.000 2.949 70 G HA2 0.827 4.792 3.960 0.007 0.000 0.285 70 G HA3 0.827 4.792 3.960 0.007 0.000 0.285 70 G C -1.193 173.229 174.900 -0.796 0.000 1.395 70 G CA -0.283 43.877 45.100 -1.567 0.000 0.901 70 G HN 1.219 nan 8.290 nan 0.000 0.519 71 A N -1.327 121.105 122.820 -0.647 0.000 2.356 71 A HA 0.952 5.276 4.320 0.007 0.000 0.323 71 A C 0.242 177.706 177.584 -0.200 0.000 1.119 71 A CA 0.029 51.877 52.037 -0.316 0.000 0.790 71 A CB 1.636 20.494 19.000 -0.236 0.000 1.273 71 A HN 1.703 nan 8.150 nan 0.000 0.452 72 G N -1.130 107.592 108.800 -0.129 0.000 2.600 72 G HA2 0.553 4.518 3.960 0.007 0.000 0.303 72 G HA3 0.553 4.518 3.960 0.007 0.000 0.303 72 G C 0.016 174.855 174.900 -0.103 0.000 1.253 72 G CA 0.108 45.152 45.100 -0.093 0.000 0.974 72 G HN 1.605 nan 8.290 nan 0.000 0.483 73 T N -1.699 112.783 114.554 -0.119 0.000 4.146 73 T HA -0.227 4.127 4.350 0.007 0.000 0.336 73 T C 0.468 175.118 174.700 -0.084 0.000 0.762 73 T CA 0.667 62.699 62.100 -0.113 0.000 1.914 73 T CB -2.008 66.802 68.868 -0.098 0.000 1.897 73 T HN 0.789 nan 8.240 nan 0.000 0.862 74 V N 1.849 121.714 119.914 -0.081 0.000 2.439 74 V HA 0.176 4.301 4.120 0.007 0.000 0.271 74 V C 1.572 177.635 176.094 -0.052 0.000 1.040 74 V CA 0.156 62.416 62.300 -0.068 0.000 1.002 74 V CB 0.777 32.556 31.823 -0.073 0.000 1.000 74 V HN 0.523 nan 8.190 nan 0.000 0.477 75 L N 4.795 125.993 121.223 -0.042 0.000 2.556 75 L HA 0.333 4.678 4.340 0.007 0.000 0.226 75 L C 0.856 177.713 176.870 -0.022 0.000 1.089 75 L CA 0.259 55.082 54.840 -0.030 0.000 0.864 75 L CB -0.152 41.892 42.059 -0.025 0.000 1.067 75 L HN 0.880 nan 8.230 nan 0.000 0.477 76 N N -2.111 116.575 118.700 -0.024 0.000 2.927 76 N HA 0.210 4.955 4.740 0.007 0.000 0.248 76 N C -2.715 172.783 175.510 -0.019 0.000 1.443 76 N CA -1.272 51.767 53.050 -0.019 0.000 0.870 76 N CB 1.632 40.110 38.487 -0.014 0.000 1.444 76 N HN -0.398 nan 8.380 nan 0.000 0.519 77 P HA -0.205 nan 4.420 nan 0.000 0.218 77 P C 1.444 178.737 177.300 -0.012 0.000 1.148 77 P CA 1.484 64.579 63.100 -0.008 0.000 0.822 77 P CB 0.234 31.934 31.700 0.000 0.000 0.784 78 Q N -0.112 119.680 119.800 -0.014 0.000 2.049 78 Q HA -0.208 4.137 4.340 0.007 0.000 0.198 78 Q C 2.148 178.133 176.000 -0.025 0.000 0.971 78 Q CA 1.429 57.222 55.803 -0.016 0.000 0.833 78 Q CB -0.360 28.370 28.738 -0.014 0.000 0.896 78 Q HN 0.275 nan 8.270 nan 0.000 0.434 79 Q N 0.227 120.009 119.800 -0.030 0.000 2.119 79 Q HA -0.152 4.192 4.340 0.007 0.000 0.201 79 Q C 2.231 178.200 176.000 -0.051 0.000 0.972 79 Q CA 1.222 57.001 55.803 -0.041 0.000 0.847 79 Q CB -0.103 28.608 28.738 -0.044 0.000 0.903 79 Q HN 0.345 nan 8.270 nan 0.000 0.433 80 L N 0.707 121.902 121.223 -0.046 0.000 2.042 80 L HA -0.169 4.176 4.340 0.007 0.000 0.210 80 L C 2.166 179.004 176.870 -0.052 0.000 1.076 80 L CA 2.128 56.935 54.840 -0.055 0.000 0.749 80 L CB -0.680 41.355 42.059 -0.040 0.000 0.893 80 L HN 0.118 nan 8.230 nan 0.000 0.432 81 A N -0.898 121.901 122.820 -0.035 0.000 1.902 81 A HA -0.264 4.060 4.320 0.007 0.000 0.217 81 A C 2.337 179.897 177.584 -0.039 0.000 1.181 81 A CA 1.797 53.816 52.037 -0.030 0.000 0.623 81 A CB -0.762 18.228 19.000 -0.017 0.000 0.818 81 A HN 0.641 nan 8.150 nan 0.000 0.443 82 E N 0.046 120.221 120.200 -0.042 0.000 2.051 82 E HA -0.160 4.194 4.350 0.007 0.000 0.192 82 E C 2.015 178.577 176.600 -0.062 0.000 0.991 82 E CA 1.947 58.319 56.400 -0.047 0.000 0.799 82 E CB -0.204 29.470 29.700 -0.044 0.000 0.748 82 E HN 0.549 nan 8.360 nan 0.000 0.449 83 V N -1.373 118.494 119.914 -0.078 0.000 2.548 83 V HA -0.135 3.989 4.120 0.007 0.000 0.249 83 V C 2.120 178.149 176.094 -0.109 0.000 1.055 83 V CA 1.930 64.167 62.300 -0.105 0.000 1.065 83 V CB -0.876 30.866 31.823 -0.134 0.000 0.681 83 V HN 0.136 nan 8.190 nan 0.000 0.462 84 T N 0.319 114.817 114.554 -0.093 0.000 2.746 84 T HA -0.161 4.194 4.350 0.007 0.000 0.267 84 T C 1.914 176.574 174.700 -0.068 0.000 1.039 84 T CA 1.853 63.901 62.100 -0.086 0.000 1.142 84 T CB -0.381 68.448 68.868 -0.065 0.000 0.866 84 T HN 0.613 nan 8.240 nan 0.000 0.444 85 E N 1.398 121.565 120.200 -0.055 0.000 2.204 85 E HA -0.012 4.342 4.350 0.007 0.000 0.194 85 E C 2.095 178.666 176.600 -0.050 0.000 0.989 85 E CA 0.885 57.259 56.400 -0.044 0.000 0.824 85 E CB -0.198 29.480 29.700 -0.036 0.000 0.756 85 E HN 0.474 nan 8.360 nan 0.000 0.477 86 A N -0.397 122.385 122.820 -0.062 0.000 2.208 86 A HA 0.244 4.569 4.320 0.007 0.000 0.209 86 A C 1.653 179.193 177.584 -0.073 0.000 1.161 86 A CA 1.191 53.189 52.037 -0.065 0.000 0.782 86 A CB -0.143 18.813 19.000 -0.072 0.000 0.816 86 A HN 0.381 nan 8.150 nan 0.000 0.477 87 G N -2.242 106.510 108.800 -0.079 0.000 2.184 87 G HA2 0.165 4.130 3.960 0.007 0.000 0.206 87 G HA3 0.165 4.130 3.960 0.007 0.000 0.206 87 G C 0.444 175.274 174.900 -0.116 0.000 0.995 87 G CA 0.075 45.125 45.100 -0.082 0.000 0.651 87 G HN 1.536 nan 8.290 nan 0.000 0.511 88 A N -0.046 122.680 122.820 -0.158 0.000 2.561 88 A HA 0.504 4.828 4.320 0.007 0.000 0.234 88 A C 1.146 178.602 177.584 -0.212 0.000 1.055 88 A CA 1.475 53.363 52.037 -0.248 0.000 0.756 88 A CB 0.194 19.015 19.000 -0.298 0.000 0.986 88 A HN 0.557 nan 8.150 nan 0.000 0.505 89 Q N -0.051 119.611 119.800 -0.230 0.000 2.352 89 Q HA 0.300 4.645 4.340 0.007 0.000 0.212 89 Q C -0.769 175.225 176.000 -0.010 0.000 0.888 89 Q CA 0.363 56.122 55.803 -0.075 0.000 0.934 89 Q CB 0.365 29.126 28.738 0.039 0.000 1.093 89 Q HN 0.827 nan 8.270 nan 0.000 0.523 90 F N -2.691 117.158 119.950 -0.168 0.000 2.713 90 F HA 0.807 5.319 4.527 -0.025 0.000 0.311 90 F C -1.803 173.882 175.800 -0.190 0.000 1.141 90 F CA -1.749 56.119 58.000 -0.221 0.000 0.939 90 F CB 0.756 39.641 39.000 -0.191 0.000 1.325 90 F HN -0.286 nan 8.300 nan 0.000 0.453 91 A N 2.127 124.922 122.820 -0.042 0.000 2.371 91 A HA 0.871 5.195 4.320 0.007 0.000 0.311 91 A C -1.524 176.082 177.584 0.036 0.000 1.068 91 A CA -0.768 51.212 52.037 -0.095 0.000 0.744 91 A CB 1.270 20.188 19.000 -0.135 0.000 1.239 91 A HN 0.805 nan 8.150 nan 0.000 0.435 92 I N 1.589 122.173 120.570 0.024 0.000 2.569 92 I HA 0.517 4.691 4.170 0.007 0.000 0.296 92 I C 0.152 176.246 176.117 -0.039 0.000 1.028 92 I CA -0.298 61.018 61.300 0.026 0.000 1.082 92 I CB 2.579 40.623 38.000 0.072 0.000 1.264 92 I HN 0.759 nan 8.210 nan 0.000 0.429 93 S N 5.122 120.799 115.700 -0.038 0.000 2.542 93 S HA 0.547 5.022 4.470 0.007 0.000 0.293 93 S C -2.219 172.332 174.600 -0.082 0.000 1.089 93 S CA -1.288 56.877 58.200 -0.058 0.000 0.961 93 S CB 2.134 65.320 63.200 -0.023 0.000 1.062 93 S HN 0.436 nan 8.310 nan 0.000 0.483 94 P HA 0.212 nan 4.420 nan 0.000 0.231 94 P C 0.636 177.970 177.300 0.057 0.000 1.168 94 P CA 0.729 63.706 63.100 -0.206 0.000 0.779 94 P CB -0.030 31.472 31.700 -0.330 0.000 0.844 95 G N -0.474 108.357 108.800 0.052 0.000 2.721 95 G HA2 0.569 4.534 3.960 0.007 0.000 0.296 95 G HA3 0.569 4.534 3.960 0.007 0.000 0.296 95 G C -1.832 173.109 174.900 0.069 0.000 1.383 95 G CA -0.631 44.523 45.100 0.089 0.000 0.788 95 G HN 0.144 nan 8.290 nan 0.000 0.500 96 L N -2.794 118.470 121.223 0.070 0.000 2.309 96 L HA 1.006 5.350 4.340 0.007 0.000 0.261 96 L C -0.199 176.683 176.870 0.021 0.000 1.021 96 L CA -1.033 53.837 54.840 0.050 0.000 0.823 96 L CB 1.642 43.752 42.059 0.086 0.000 1.366 96 L HN 0.561 nan 8.230 nan 0.000 0.423 97 T N -1.227 113.319 114.554 -0.013 0.000 2.894 97 T HA 0.316 4.670 4.350 0.007 0.000 0.309 97 T C 0.389 175.037 174.700 -0.086 0.000 1.208 97 T CA -0.348 61.736 62.100 -0.026 0.000 1.016 97 T CB 2.062 70.921 68.868 -0.016 0.000 1.192 97 T HN 0.788 nan 8.240 nan 0.000 0.491 98 E N 1.438 121.591 120.200 -0.079 0.000 2.077 98 E HA -0.086 4.268 4.350 0.007 0.000 0.193 98 E C -1.005 175.509 176.600 -0.143 0.000 0.989 98 E CA 1.275 57.582 56.400 -0.156 0.000 0.800 98 E CB -0.461 29.238 29.700 -0.003 0.000 0.746 98 E HN 0.396 nan 8.360 nan 0.000 0.452 99 P HA -0.143 nan 4.420 nan 0.000 0.218 99 P C 1.387 178.658 177.300 -0.048 0.000 1.149 99 P CA 0.761 63.843 63.100 -0.030 0.000 0.817 99 P CB 0.072 31.768 31.700 -0.006 0.000 0.785 100 L N -1.154 120.031 121.223 -0.063 0.000 2.109 100 L HA -0.061 4.284 4.340 0.007 0.000 0.207 100 L C 2.093 178.921 176.870 -0.070 0.000 1.086 100 L CA 1.644 56.455 54.840 -0.048 0.000 0.760 100 L CB -1.253 40.784 42.059 -0.035 0.000 0.910 100 L HN -0.132 nan 8.230 nan 0.000 0.437 101 L N -0.587 120.525 121.223 -0.185 0.000 2.056 101 L HA -0.216 4.128 4.340 0.007 0.000 0.207 101 L C 2.613 179.366 176.870 -0.195 0.000 1.078 101 L CA 1.575 56.251 54.840 -0.274 0.000 0.749 101 L CB -0.606 41.041 42.059 -0.686 0.000 0.901 101 L HN 0.272 nan 8.230 nan 0.000 0.433 102 K N 0.383 120.657 120.400 -0.210 0.000 1.985 102 K HA -0.203 4.122 4.320 0.007 0.000 0.210 102 K C 2.187 178.841 176.600 0.089 0.000 1.047 102 K CA 1.481 57.811 56.287 0.072 0.000 0.932 102 K CB -0.190 32.383 32.500 0.122 0.000 0.716 102 K HN 0.239 nan 8.250 nan 0.000 0.439 103 A N 1.004 123.854 122.820 0.051 0.000 1.908 103 A HA -0.171 4.153 4.320 0.007 0.000 0.218 103 A C 2.311 179.962 177.584 0.112 0.000 1.181 103 A CA 2.128 54.204 52.037 0.065 0.000 0.627 103 A CB -0.875 18.145 19.000 0.033 0.000 0.818 103 A HN 0.537 nan 8.150 nan 0.000 0.445 104 A N -0.308 122.591 122.820 0.132 0.000 1.855 104 A HA -0.099 4.226 4.320 0.007 0.000 0.215 104 A C 2.436 180.310 177.584 0.483 0.000 1.191 104 A CA 2.547 54.734 52.037 0.251 0.000 0.613 104 A CB -1.477 17.669 19.000 0.243 0.000 0.829 104 A HN 0.816 nan 8.150 nan 0.000 0.442 105 T N -1.978 112.776 114.554 0.334 0.000 2.962 105 T HA -0.078 4.277 4.350 0.007 0.000 0.270 105 T C 1.411 176.171 174.700 0.101 0.000 1.088 105 T CA 1.535 63.712 62.100 0.128 0.000 1.127 105 T CB -0.299 68.571 68.868 0.003 0.000 0.883 105 T HN 0.632 nan 8.240 nan 0.000 0.493 106 E N 1.033 121.322 120.200 0.148 0.000 2.299 106 E HA 0.215 4.569 4.350 0.007 0.000 0.193 106 E C 1.516 178.204 176.600 0.145 0.000 0.998 106 E CA 0.184 56.648 56.400 0.108 0.000 0.851 106 E CB -0.055 29.697 29.700 0.087 0.000 0.795 106 E HN 0.675 nan 8.360 nan 0.000 0.492 107 G N 0.277 109.211 108.800 0.223 0.000 2.535 107 G HA2 0.085 4.049 3.960 0.007 0.000 0.282 107 G HA3 0.085 4.049 3.960 0.007 0.000 0.282 107 G C 0.870 175.950 174.900 0.300 0.000 1.350 107 G CA 0.257 45.481 45.100 0.206 0.000 1.039 107 G HN 0.157 nan 8.290 nan 0.000 0.509 108 T N -2.511 112.138 114.554 0.158 0.000 3.044 108 T HA 0.245 4.599 4.350 0.007 0.000 0.250 108 T C 0.987 175.667 174.700 -0.032 0.000 1.081 108 T CA 0.374 62.557 62.100 0.138 0.000 1.040 108 T CB -0.470 68.435 68.868 0.062 0.000 0.962 108 T HN 0.587 nan 8.240 nan 0.000 0.506 109 I N -0.653 119.755 120.570 -0.269 0.000 2.603 109 I HA 0.679 4.853 4.170 0.007 0.000 0.300 109 I C -2.995 172.396 176.117 -1.209 0.000 1.017 109 I CA -3.374 57.618 61.300 -0.514 0.000 1.098 109 I CB 2.121 39.946 38.000 -0.292 0.000 1.279 109 I HN -0.292 nan 8.210 nan 0.000 0.437 110 P HA 0.171 nan 4.420 nan 0.000 0.275 110 P C -1.112 175.643 177.300 -0.909 0.000 1.228 110 P CA -0.236 61.773 63.100 -1.817 0.000 0.786 110 P CB 1.769 32.978 31.700 -0.817 0.000 0.927 111 L N 3.821 124.579 121.223 -0.775 0.000 2.322 111 L HA 0.510 4.855 4.340 0.007 0.000 0.281 111 L C -0.863 175.934 176.870 -0.122 0.000 1.014 111 L CA -0.578 54.121 54.840 -0.235 0.000 0.815 111 L CB 1.068 43.097 42.059 -0.050 0.000 1.247 111 L HN 0.154 nan 8.230 nan 0.000 0.421 112 I N 7.941 128.463 120.570 -0.080 0.000 2.405 112 I HA 0.456 4.631 4.170 0.007 0.000 0.280 112 I C -2.251 173.862 176.117 -0.007 0.000 1.027 112 I CA -1.410 59.839 61.300 -0.086 0.000 1.161 112 I CB 1.408 39.359 38.000 -0.081 0.000 1.300 112 I HN 0.504 nan 8.210 nan 0.000 0.463 113 P HA 0.336 nan 4.420 nan 0.000 0.287 113 P C -0.032 177.420 177.300 0.253 0.000 1.270 113 P CA -0.443 62.732 63.100 0.125 0.000 0.844 113 P CB 1.614 33.398 31.700 0.140 0.000 1.068 114 G N 1.568 110.486 108.800 0.197 0.000 2.503 114 G HA2 0.527 4.491 3.960 0.007 0.000 0.257 114 G HA3 0.527 4.491 3.960 0.007 0.000 0.257 114 G C -0.336 174.717 174.900 0.254 0.000 1.214 114 G CA -0.376 44.880 45.100 0.259 0.000 0.839 114 G HN 0.591 nan 8.290 nan 0.000 0.559 115 I N -2.228 118.489 120.570 0.244 0.000 2.894 115 I HA 0.677 4.851 4.170 0.007 0.000 0.302 115 I C 0.175 176.323 176.117 0.052 0.000 1.188 115 I CA -0.801 60.582 61.300 0.138 0.000 1.014 115 I CB 2.078 40.117 38.000 0.066 0.000 1.242 115 I HN 0.217 nan 8.210 nan 0.000 0.430 116 S N 0.538 116.235 115.700 -0.006 0.000 2.593 116 S HA 0.254 4.728 4.470 0.007 0.000 0.235 116 S C 0.556 175.171 174.600 0.025 0.000 1.059 116 S CA 0.588 58.732 58.200 -0.093 0.000 0.953 116 S CB 0.239 63.365 63.200 -0.124 0.000 0.897 116 S HN 0.976 nan 8.310 nan 0.000 0.507 117 T N -1.750 112.821 114.554 0.029 0.000 2.901 117 T HA 0.571 4.926 4.350 0.007 0.000 0.293 117 T C 1.012 175.713 174.700 0.002 0.000 1.084 117 T CA -0.596 61.525 62.100 0.034 0.000 1.008 117 T CB 1.275 70.158 68.868 0.025 0.000 1.170 117 T HN -0.233 nan 8.240 nan 0.000 0.509 118 V N 1.403 121.329 119.914 0.020 0.000 2.407 118 V HA -0.139 3.985 4.120 0.007 0.000 0.248 118 V C 2.879 178.965 176.094 -0.013 0.000 1.055 118 V CA 2.388 64.685 62.300 -0.005 0.000 1.049 118 V CB -1.022 30.897 31.823 0.160 0.000 0.662 118 V HN 1.008 nan 8.190 nan 0.000 0.455 119 S N -0.511 115.204 115.700 0.025 0.000 2.368 119 S HA -0.207 4.267 4.470 0.007 0.000 0.225 119 S C 1.922 176.527 174.600 0.007 0.000 1.030 119 S CA 1.536 59.755 58.200 0.032 0.000 0.999 119 S CB -0.211 63.013 63.200 0.040 0.000 0.844 119 S HN 0.707 nan 8.310 nan 0.000 0.459 120 E N 0.593 120.787 120.200 -0.010 0.000 2.106 120 E HA -0.103 4.251 4.350 0.007 0.000 0.192 120 E C 2.056 178.612 176.600 -0.073 0.000 0.984 120 E CA 0.763 57.158 56.400 -0.008 0.000 0.806 120 E CB -0.192 29.513 29.700 0.008 0.000 0.750 120 E HN 0.265 nan 8.360 nan 0.000 0.458 121 L N 0.482 121.587 121.223 -0.197 0.000 2.046 121 L HA -0.142 4.203 4.340 0.007 0.000 0.208 121 L C 2.125 178.805 176.870 -0.317 0.000 1.077 121 L CA 1.668 56.222 54.840 -0.478 0.000 0.747 121 L CB -0.169 41.528 42.059 -0.604 0.000 0.896 121 L HN 0.130 nan 8.230 nan 0.000 0.432 122 M N -1.413 118.097 119.600 -0.151 0.000 2.229 122 M HA -0.165 4.320 4.480 0.007 0.000 0.264 122 M C 2.005 178.352 176.300 0.078 0.000 1.063 122 M CA 1.414 56.715 55.300 0.003 0.000 1.114 122 M CB -0.350 32.297 32.600 0.078 0.000 1.387 122 M HN 0.402 nan 8.290 nan 0.000 0.420 123 L N 0.157 121.431 121.223 0.084 0.000 2.093 123 L HA 0.052 4.396 4.340 0.007 0.000 0.208 123 L C 2.167 179.185 176.870 0.246 0.000 1.085 123 L CA 1.995 56.931 54.840 0.159 0.000 0.755 123 L CB -1.270 40.862 42.059 0.121 0.000 0.904 123 L HN 0.197 nan 8.230 nan 0.000 0.435 124 G N -0.583 108.355 108.800 0.229 0.000 2.408 124 G HA2 -0.231 3.733 3.960 0.007 0.000 0.217 124 G HA3 -0.231 3.733 3.960 0.007 0.000 0.217 124 G C 1.515 176.663 174.900 0.414 0.000 1.150 124 G CA 0.877 46.216 45.100 0.399 0.000 0.776 124 G HN 0.423 nan 8.290 nan 0.000 0.542 125 M N 0.650 120.440 119.600 0.318 0.000 2.296 125 M HA -0.007 4.478 4.480 0.007 0.000 0.265 125 M C 1.722 178.129 176.300 0.179 0.000 1.064 125 M CA 0.914 56.363 55.300 0.248 0.000 1.109 125 M CB -0.151 32.549 32.600 0.167 0.000 1.396 125 M HN 0.038 nan 8.290 nan 0.000 0.430 126 D N -0.223 120.289 120.400 0.186 0.000 2.218 126 D HA -0.128 4.516 4.640 0.007 0.000 0.204 126 D C 1.059 177.346 176.300 -0.021 0.000 0.976 126 D CA 1.345 55.392 54.000 0.079 0.000 0.853 126 D CB -0.138 40.706 40.800 0.073 0.000 0.939 126 D HN 0.391 nan 8.370 nan 0.000 0.481 127 Y N -0.356 119.972 120.300 0.047 0.000 2.470 127 Y HA 0.302 4.856 4.550 0.007 0.000 0.284 127 Y C 1.793 177.673 175.900 -0.034 0.000 1.188 127 Y CA 0.196 58.302 58.100 0.009 0.000 1.269 127 Y CB 0.320 38.795 38.460 0.025 0.000 1.094 127 Y HN 0.002 nan 8.280 nan 0.000 0.518 128 G N 0.175 109.025 108.800 0.083 0.000 2.148 128 G HA2 -0.282 3.683 3.960 0.007 0.000 0.254 128 G HA3 -0.282 3.683 3.960 0.007 0.000 0.254 128 G C 0.124 175.030 174.900 0.011 0.000 0.981 128 G CA -0.052 45.059 45.100 0.018 0.000 0.670 128 G HN 0.263 nan 8.290 nan 0.000 0.528 129 L N -0.620 120.643 121.223 0.067 0.000 2.417 129 L HA 0.428 4.772 4.340 0.007 0.000 0.268 129 L C 1.463 178.332 176.870 -0.002 0.000 1.158 129 L CA 0.148 54.958 54.840 -0.049 0.000 0.819 129 L CB 1.113 43.056 42.059 -0.193 0.000 1.112 129 L HN 0.124 nan 8.230 nan 0.000 0.458 130 K N 0.851 121.170 120.400 -0.134 0.000 2.491 130 K HA 0.161 4.486 4.320 0.007 0.000 0.211 130 K C -0.413 176.093 176.600 -0.156 0.000 1.210 130 K CA -0.073 56.214 56.287 -0.001 0.000 1.003 130 K CB 0.933 33.437 32.500 0.006 0.000 1.009 130 K HN 0.471 nan 8.250 nan 0.000 0.577 131 E N 0.473 120.396 120.200 -0.462 0.000 2.158 131 E HA 0.425 4.780 4.350 0.007 0.000 0.271 131 E C -1.178 174.971 176.600 -0.752 0.000 0.911 131 E CA -0.311 55.842 56.400 -0.412 0.000 0.767 131 E CB 0.934 30.502 29.700 -0.221 0.000 1.120 131 E HN -0.095 nan 8.360 nan 0.000 0.405 132 F N 1.028 120.907 119.950 -0.118 0.000 2.629 132 F HA 0.489 5.023 4.527 0.012 0.000 0.316 132 F C 0.161 176.090 175.800 0.216 0.000 1.081 132 F CA -1.263 56.766 58.000 0.048 0.000 0.954 132 F CB 1.263 40.319 39.000 0.092 0.000 1.337 132 F HN -0.034 nan 8.300 nan 0.000 0.474 133 K N 1.025 121.698 120.400 0.455 0.000 2.098 133 K HA 0.385 4.709 4.320 0.007 0.000 0.261 133 K C -1.349 175.581 176.600 0.551 0.000 0.987 133 K CA -0.496 56.031 56.287 0.400 0.000 0.916 133 K CB 1.414 34.063 32.500 0.248 0.000 1.039 133 K HN 0.555 nan 8.250 nan 0.000 0.455 134 F N 3.821 123.953 119.950 0.304 0.000 2.325 134 F HA 0.363 4.894 4.527 0.006 0.000 0.369 134 F C -1.415 174.488 175.800 0.171 0.000 1.095 134 F CA -1.375 56.719 58.000 0.157 0.000 1.082 134 F CB 0.214 39.188 39.000 -0.044 0.000 1.289 134 F HN 0.356 nan 8.300 nan 0.000 0.462 135 F N 8.375 128.165 119.950 -0.267 0.000 2.569 135 F HA 0.699 5.232 4.527 0.010 0.000 0.312 135 F C -2.837 172.789 175.800 -0.290 0.000 1.109 135 F CA -2.744 55.117 58.000 -0.232 0.000 0.919 135 F CB 2.006 40.962 39.000 -0.073 0.000 1.211 135 F HN 0.220 nan 8.300 nan 0.000 0.446 136 P HA 0.317 nan 4.420 nan 0.000 0.293 136 P C -0.156 176.748 177.300 -0.661 0.000 1.313 136 P CA -0.137 62.137 63.100 -1.377 0.000 0.787 136 P CB 1.386 32.333 31.700 -1.256 0.000 0.910 137 A N 4.549 127.138 122.820 -0.385 0.000 1.859 137 A HA -0.255 4.069 4.320 0.007 0.000 0.218 137 A C 2.029 179.648 177.584 0.058 0.000 1.209 137 A CA 1.640 53.617 52.037 -0.100 0.000 0.639 137 A CB -1.194 17.845 19.000 0.064 0.000 0.835 137 A HN 0.480 nan 8.150 nan 0.000 0.450 138 E N -0.443 119.791 120.200 0.056 0.000 2.038 138 E HA -0.173 4.181 4.350 0.007 0.000 0.195 138 E C 2.391 178.996 176.600 0.008 0.000 1.000 138 E CA 1.392 57.849 56.400 0.096 0.000 0.803 138 E CB -0.743 29.003 29.700 0.076 0.000 0.750 138 E HN 0.585 nan 8.360 nan 0.000 0.448 139 A N 1.711 124.478 122.820 -0.089 0.000 2.024 139 A HA -0.177 4.148 4.320 0.007 0.000 0.220 139 A C 1.765 179.283 177.584 -0.110 0.000 1.164 139 A CA 1.355 53.327 52.037 -0.108 0.000 0.643 139 A CB -0.443 18.458 19.000 -0.165 0.000 0.806 139 A HN 0.124 nan 8.150 nan 0.000 0.451 140 N N -0.754 117.847 118.700 -0.165 0.000 2.571 140 N HA 0.120 4.864 4.740 0.007 0.000 0.189 140 N C 1.056 176.596 175.510 0.050 0.000 1.154 140 N CA 1.167 54.134 53.050 -0.139 0.000 0.907 140 N CB 0.192 38.412 38.487 -0.446 0.000 0.977 140 N HN 0.693 nan 8.380 nan 0.000 0.449 141 G N -1.339 107.502 108.800 0.069 0.000 2.143 141 G HA2 -0.039 3.925 3.960 0.007 0.000 0.175 141 G HA3 -0.039 3.925 3.960 0.007 0.000 0.175 141 G C 0.646 175.625 174.900 0.132 0.000 1.004 141 G CA 0.238 45.392 45.100 0.090 0.000 0.671 141 G HN 0.657 nan 8.290 nan 0.000 0.512 142 G N -1.004 107.935 108.800 0.232 0.000 2.578 142 G HA2 -0.140 3.825 3.960 0.007 0.000 0.284 142 G HA3 -0.140 3.825 3.960 0.007 0.000 0.284 142 G C 1.364 176.314 174.900 0.083 0.000 1.283 142 G CA 1.504 46.763 45.100 0.264 0.000 0.944 142 G HN 1.310 nan 8.290 nan 0.000 0.558 143 V N 0.346 120.103 119.914 -0.262 0.000 2.250 143 V HA -0.267 3.857 4.120 0.007 0.000 0.250 143 V C 2.995 178.971 176.094 -0.197 0.000 1.060 143 V CA 3.330 65.404 62.300 -0.376 0.000 1.030 143 V CB -0.761 30.769 31.823 -0.489 0.000 0.643 143 V HN 0.679 nan 8.190 nan 0.000 0.445 144 K N 0.628 120.952 120.400 -0.128 0.000 2.032 144 K HA -0.099 4.226 4.320 0.007 0.000 0.209 144 K C 2.248 178.805 176.600 -0.072 0.000 1.048 144 K CA 1.770 58.006 56.287 -0.085 0.000 0.927 144 K CB -1.209 31.260 32.500 -0.052 0.000 0.712 144 K HN 0.485 nan 8.250 nan 0.000 0.441 145 A N 0.705 123.506 122.820 -0.031 0.000 1.883 145 A HA -0.172 4.152 4.320 0.007 0.000 0.217 145 A C 2.162 179.663 177.584 -0.138 0.000 1.186 145 A CA 1.628 53.668 52.037 0.004 0.000 0.624 145 A CB -0.760 18.333 19.000 0.155 0.000 0.822 145 A HN 0.240 nan 8.150 nan 0.000 0.444 146 L N -0.143 120.867 121.223 -0.355 0.000 2.046 146 L HA -0.204 4.140 4.340 0.007 0.000 0.208 146 L C 2.492 179.137 176.870 -0.376 0.000 1.077 146 L CA 2.297 56.689 54.840 -0.747 0.000 0.747 146 L CB -0.752 40.751 42.059 -0.927 0.000 0.896 146 L HN 0.521 nan 8.230 nan 0.000 0.432 147 Q N -1.169 118.502 119.800 -0.215 0.000 2.170 147 Q HA -0.148 4.197 4.340 0.007 0.000 0.203 147 Q C 2.207 178.169 176.000 -0.063 0.000 0.976 147 Q CA 1.494 57.229 55.803 -0.113 0.000 0.858 147 Q CB -0.257 28.430 28.738 -0.085 0.000 0.907 147 Q HN 0.686 nan 8.270 nan 0.000 0.433 148 A N 0.670 123.453 122.820 -0.061 0.000 1.872 148 A HA -0.117 4.207 4.320 0.007 0.000 0.214 148 A C 1.997 179.594 177.584 0.022 0.000 1.187 148 A CA 0.817 52.846 52.037 -0.013 0.000 0.614 148 A CB -0.483 18.514 19.000 -0.006 0.000 0.826 148 A HN 0.275 nan 8.150 nan 0.000 0.442 149 I N -0.151 120.413 120.570 -0.010 0.000 2.208 149 I HA -0.293 3.881 4.170 0.007 0.000 0.245 149 I C 2.785 179.002 176.117 0.167 0.000 1.097 149 I CA 1.242 62.569 61.300 0.044 0.000 1.363 149 I CB -0.134 37.818 38.000 -0.079 0.000 1.051 149 I HN 0.363 nan 8.210 nan 0.000 0.413 150 A N 0.408 123.282 122.820 0.089 0.000 2.123 150 A HA 0.065 4.389 4.320 0.007 0.000 0.214 150 A C 2.355 180.089 177.584 0.250 0.000 1.152 150 A CA 1.021 53.214 52.037 0.260 0.000 0.728 150 A CB -1.048 18.075 19.000 0.204 0.000 0.814 150 A HN 0.449 nan 8.150 nan 0.000 0.464 151 G N 1.211 110.090 108.800 0.132 0.000 2.513 151 G HA2 -0.231 3.734 3.960 0.007 0.000 0.219 151 G HA3 -0.231 3.734 3.960 0.007 0.000 0.219 151 G C -0.209 174.697 174.900 0.010 0.000 1.160 151 G CA 1.449 46.586 45.100 0.062 0.000 0.767 151 G HN 0.568 nan 8.290 nan 0.000 0.571 152 P HA 0.183 nan 4.420 nan 0.000 0.245 152 P C -0.359 176.617 177.300 -0.540 0.000 1.206 152 P CA 0.256 63.142 63.100 -0.357 0.000 0.781 152 P CB 0.176 31.539 31.700 -0.562 0.000 0.994 153 F N 0.004 119.983 119.950 0.049 0.000 2.363 153 F HA 0.227 4.759 4.527 0.008 0.000 0.366 153 F C 1.591 177.426 175.800 0.059 0.000 1.083 153 F CA -0.579 57.455 58.000 0.056 0.000 1.176 153 F CB 0.402 39.447 39.000 0.074 0.000 1.432 153 F HN -0.175 nan 8.300 nan 0.000 0.482 154 S N 0.561 116.347 115.700 0.142 0.000 2.453 154 S HA -0.151 4.324 4.470 0.007 0.000 0.231 154 S C 1.368 176.032 174.600 0.107 0.000 1.005 154 S CA 0.885 59.149 58.200 0.108 0.000 0.949 154 S CB -0.135 63.098 63.200 0.055 0.000 0.774 154 S HN 0.696 nan 8.310 nan 0.000 0.510 155 Q N 0.350 120.222 119.800 0.120 0.000 2.392 155 Q HA 0.297 4.642 4.340 0.007 0.000 0.203 155 Q C -0.231 175.811 176.000 0.071 0.000 0.917 155 Q CA -0.040 55.815 55.803 0.087 0.000 0.939 155 Q CB 0.457 29.244 28.738 0.082 0.000 1.063 155 Q HN 0.379 nan 8.270 nan 0.000 0.516 156 V N 1.818 121.780 119.914 0.080 0.000 2.732 156 V HA 0.187 4.312 4.120 0.007 0.000 0.297 156 V C 0.190 176.183 176.094 -0.169 0.000 1.060 156 V CA -0.140 62.135 62.300 -0.043 0.000 1.038 156 V CB 1.209 32.964 31.823 -0.113 0.000 1.003 156 V HN 0.166 nan 8.190 nan 0.000 0.481 157 R N 2.934 123.271 120.500 -0.272 0.000 2.750 157 R HA 0.627 4.971 4.340 0.007 0.000 0.281 157 R C -1.379 174.690 176.300 -0.385 0.000 0.972 157 R CA -0.519 55.451 56.100 -0.216 0.000 0.912 157 R CB 1.904 32.166 30.300 -0.062 0.000 1.187 157 R HN 0.524 nan 8.270 nan 0.000 0.464 158 F N -0.521 119.510 119.950 0.135 0.000 2.593 158 F HA 0.453 4.985 4.527 0.007 0.000 0.320 158 F C 0.095 175.971 175.800 0.127 0.000 1.060 158 F CA -0.915 57.181 58.000 0.160 0.000 0.940 158 F CB 1.896 40.983 39.000 0.145 0.000 1.268 158 F HN 0.316 nan 8.300 nan 0.000 0.475 159 C N 4.298 123.817 119.300 0.365 0.000 2.521 159 C HA 0.556 5.020 4.460 0.007 0.000 0.291 159 C C -2.793 172.352 174.990 0.257 0.000 1.074 159 C CA -2.402 56.752 59.018 0.227 0.000 1.495 159 C CB -0.497 27.319 27.740 0.126 0.000 1.862 159 C HN 0.422 nan 8.230 nan 0.000 0.418 160 P HA 0.329 nan 4.420 nan 0.000 0.271 160 P C -0.505 176.832 177.300 0.061 0.000 1.216 160 P CA 0.686 63.886 63.100 0.167 0.000 0.771 160 P CB 0.899 32.568 31.700 -0.051 0.000 0.864 161 T N 1.518 116.150 114.554 0.130 0.000 2.933 161 T HA 0.705 5.060 4.350 0.007 0.000 0.305 161 T C -0.477 174.344 174.700 0.201 0.000 1.092 161 T CA -0.415 61.784 62.100 0.164 0.000 1.008 161 T CB 1.817 70.824 68.868 0.232 0.000 1.102 161 T HN 0.600 nan 8.240 nan 0.000 0.469 162 G N 0.470 109.358 108.800 0.145 0.000 2.949 162 G HA2 0.428 4.393 3.960 0.007 0.000 0.658 162 G HA3 0.428 4.393 3.960 0.007 0.000 0.658 162 G C 0.673 175.580 174.900 0.012 0.000 1.194 162 G CA 0.105 45.242 45.100 0.062 0.000 1.204 162 G HN 1.748 nan 8.290 nan 0.000 0.524 163 G N 0.161 108.995 108.800 0.056 0.000 2.159 163 G HA2 -0.196 3.768 3.960 0.007 0.000 0.256 163 G HA3 -0.196 3.768 3.960 0.007 0.000 0.256 163 G C 0.573 175.528 174.900 0.092 0.000 0.977 163 G CA 0.513 45.650 45.100 0.062 0.000 0.652 163 G HN 1.482 nan 8.290 nan 0.000 0.531 164 I N 1.558 122.188 120.570 0.099 0.000 2.472 164 I HA 0.571 4.745 4.170 0.007 0.000 0.290 164 I C 0.886 177.113 176.117 0.183 0.000 1.016 164 I CA 0.276 61.657 61.300 0.135 0.000 1.348 164 I CB 1.575 39.620 38.000 0.075 0.000 1.417 164 I HN 0.431 nan 8.210 nan 0.000 0.521 165 S N 4.913 120.624 115.700 0.019 0.000 2.752 165 S HA 0.488 4.963 4.470 0.007 0.000 0.284 165 S C -2.517 171.624 174.600 -0.765 0.000 1.189 165 S CA -1.040 56.873 58.200 -0.478 0.000 0.835 165 S CB 1.664 64.674 63.200 -0.317 0.000 1.192 165 S HN 0.248 nan 8.310 nan 0.000 0.506 166 P HA 0.057 nan 4.420 nan 0.000 0.218 166 P C 1.533 178.766 177.300 -0.111 0.000 1.148 166 P CA 2.084 64.760 63.100 -0.707 0.000 0.822 166 P CB -0.307 30.966 31.700 -0.711 0.000 0.784 167 A N 0.529 123.257 122.820 -0.152 0.000 1.972 167 A HA -0.199 4.125 4.320 0.007 0.000 0.219 167 A C 1.780 179.401 177.584 0.061 0.000 1.169 167 A CA 2.223 54.242 52.037 -0.029 0.000 0.635 167 A CB -1.149 17.822 19.000 -0.049 0.000 0.810 167 A HN 0.368 nan 8.150 nan 0.000 0.446 168 N N -2.176 116.600 118.700 0.127 0.000 2.143 168 N HA -0.008 4.737 4.740 0.007 0.000 0.222 168 N C 1.090 176.821 175.510 0.368 0.000 1.264 168 N CA 0.441 53.614 53.050 0.204 0.000 0.897 168 N CB -0.875 37.740 38.487 0.213 0.000 1.092 168 N HN 0.643 nan 8.380 nan 0.000 0.516 169 Y N 0.769 121.162 120.300 0.156 0.000 2.207 169 Y HA 0.059 4.612 4.550 0.006 0.000 0.287 169 Y C 1.988 178.026 175.900 0.229 0.000 1.156 169 Y CA 0.629 58.875 58.100 0.244 0.000 1.182 169 Y CB -0.230 38.389 38.460 0.266 0.000 0.979 169 Y HN -0.136 nan 8.280 nan 0.000 0.521 170 R N 0.826 121.211 120.500 -0.191 0.000 2.127 170 R HA -0.150 4.194 4.340 0.007 0.000 0.238 170 R C 1.617 177.890 176.300 -0.044 0.000 1.134 170 R CA 1.661 57.617 56.100 -0.240 0.000 0.975 170 R CB -0.329 29.835 30.300 -0.226 0.000 0.865 170 R HN 0.486 nan 8.270 nan 0.000 0.447 171 D N -0.361 120.050 120.400 0.019 0.000 2.123 171 D HA -0.184 4.460 4.640 0.007 0.000 0.196 171 D C 1.630 177.898 176.300 -0.054 0.000 0.992 171 D CA 1.459 55.429 54.000 -0.049 0.000 0.833 171 D CB -0.287 40.437 40.800 -0.128 0.000 0.954 171 D HN 0.308 nan 8.370 nan 0.000 0.455 172 Y N 0.625 120.944 120.300 0.032 0.000 2.243 172 Y HA 0.037 4.592 4.550 0.009 0.000 0.293 172 Y C 2.473 178.395 175.900 0.036 0.000 1.124 172 Y CA 0.410 58.538 58.100 0.047 0.000 1.159 172 Y CB -0.319 38.205 38.460 0.106 0.000 1.008 172 Y HN -0.109 nan 8.280 nan 0.000 0.527 173 L N -0.681 120.656 121.223 0.190 0.000 2.191 173 L HA -0.228 4.116 4.340 0.007 0.000 0.212 173 L C 2.505 179.404 176.870 0.050 0.000 1.103 173 L CA 0.949 55.847 54.840 0.096 0.000 0.769 173 L CB -0.662 41.404 42.059 0.012 0.000 0.908 173 L HN 0.227 nan 8.230 nan 0.000 0.438 174 A N -0.160 122.673 122.820 0.023 0.000 2.121 174 A HA 0.039 4.364 4.320 0.007 0.000 0.218 174 A C 1.192 178.784 177.584 0.014 0.000 1.154 174 A CA 0.338 52.376 52.037 0.003 0.000 0.679 174 A CB -0.470 18.517 19.000 -0.021 0.000 0.795 174 A HN 0.268 nan 8.150 nan 0.000 0.458 175 L N -0.340 120.902 121.223 0.031 0.000 2.426 175 L HA 0.093 4.437 4.340 0.007 0.000 0.271 175 L C 1.636 178.540 176.870 0.057 0.000 1.169 175 L CA -0.295 54.565 54.840 0.034 0.000 0.836 175 L CB 0.475 42.556 42.059 0.037 0.000 1.112 175 L HN 0.301 nan 8.230 nan 0.000 0.465 176 K N 1.188 121.619 120.400 0.051 0.000 2.148 176 K HA -0.143 4.182 4.320 0.007 0.000 0.204 176 K C 1.830 178.483 176.600 0.088 0.000 1.050 176 K CA 1.606 57.928 56.287 0.059 0.000 0.942 176 K CB 0.125 32.654 32.500 0.048 0.000 0.724 176 K HN 0.803 nan 8.250 nan 0.000 0.446 177 S N -0.420 115.354 115.700 0.124 0.000 2.603 177 S HA 0.064 4.539 4.470 0.007 0.000 0.220 177 S C 0.446 175.193 174.600 0.244 0.000 0.967 177 S CA -0.433 57.885 58.200 0.196 0.000 0.920 177 S CB 0.289 63.675 63.200 0.309 0.000 0.773 177 S HN -0.026 nan 8.310 nan 0.000 0.529 178 V N 2.329 122.358 119.914 0.191 0.000 2.398 178 V HA 0.385 4.510 4.120 0.007 0.000 0.286 178 V C 0.691 176.868 176.094 0.137 0.000 1.026 178 V CA -0.518 61.905 62.300 0.205 0.000 0.868 178 V CB 1.432 33.381 31.823 0.210 0.000 0.982 178 V HN 0.419 nan 8.190 nan 0.000 0.443 179 L N 4.039 125.334 121.223 0.120 0.000 2.408 179 L HA 0.244 4.588 4.340 0.007 0.000 0.215 179 L C 0.727 177.641 176.870 0.074 0.000 1.081 179 L CA 0.534 55.418 54.840 0.074 0.000 0.840 179 L CB 0.497 42.581 42.059 0.041 0.000 1.002 179 L HN 0.856 nan 8.230 nan 0.000 0.468 180 C N -1.664 117.693 119.300 0.094 0.000 3.284 180 C HA 0.705 5.170 4.460 0.007 0.000 0.348 180 C C -0.960 174.099 174.990 0.115 0.000 1.448 180 C CA -1.493 57.581 59.018 0.092 0.000 1.223 180 C CB 0.974 28.740 27.740 0.043 0.000 1.588 180 C HN 0.171 nan 8.230 nan 0.000 0.451 181 I N -0.670 119.971 120.570 0.118 0.000 2.934 181 I HA 0.929 5.104 4.170 0.007 0.000 0.306 181 I C -0.051 176.102 176.117 0.059 0.000 1.110 181 I CA -0.903 60.459 61.300 0.104 0.000 1.019 181 I CB 1.492 39.583 38.000 0.152 0.000 1.227 181 I HN 1.262 nan 8.210 nan 0.000 0.434 182 G N 0.983 109.810 108.800 0.044 0.000 2.372 182 G HA2 0.738 4.702 3.960 0.007 0.000 0.323 182 G HA3 0.738 4.702 3.960 0.007 0.000 0.323 182 G C -0.625 174.277 174.900 0.004 0.000 1.152 182 G CA -0.575 44.529 45.100 0.006 0.000 0.906 182 G HN 1.135 nan 8.290 nan 0.000 0.460 183 G N -0.298 108.435 108.800 -0.112 0.000 2.696 183 G HA2 0.464 4.428 3.960 0.007 0.000 0.295 183 G HA3 0.464 4.428 3.960 0.007 0.000 0.295 183 G C 0.174 174.941 174.900 -0.221 0.000 1.398 183 G CA -0.288 44.732 45.100 -0.133 0.000 0.920 183 G HN 0.541 nan 8.290 nan 0.000 0.492 184 S N -0.333 115.342 115.700 -0.041 0.000 2.540 184 S HA 0.039 4.513 4.470 0.007 0.000 0.218 184 S C 1.194 175.785 174.600 -0.014 0.000 0.977 184 S CA 0.005 58.183 58.200 -0.036 0.000 0.918 184 S CB -0.097 63.136 63.200 0.054 0.000 0.806 184 S HN 0.783 nan 8.310 nan 0.000 0.496 185 W N 1.270 122.538 121.300 -0.053 0.000 3.180 185 W HA 0.355 5.025 4.660 0.016 0.000 0.254 185 W C 0.579 177.063 176.519 -0.059 0.000 1.318 185 W CA -0.168 57.142 57.345 -0.059 0.000 1.608 185 W CB -0.614 28.800 29.460 -0.076 0.000 1.124 185 W HN 0.076 nan 8.180 nan 0.000 0.694 186 L N 1.138 122.069 121.223 -0.487 0.000 2.395 186 L HA 0.070 4.414 4.340 0.007 0.000 0.218 186 L C 0.289 177.078 176.870 -0.135 0.000 1.130 186 L CA 0.287 54.924 54.840 -0.337 0.000 0.826 186 L CB -0.342 41.478 42.059 -0.398 0.000 0.941 186 L HN -0.123 nan 8.230 nan 0.000 0.451 187 V N 1.743 121.597 119.914 -0.100 0.000 2.260 187 V HA 0.244 4.368 4.120 0.007 0.000 0.263 187 V C -2.106 173.957 176.094 -0.051 0.000 1.036 187 V CA -1.198 61.060 62.300 -0.069 0.000 0.874 187 V CB 0.622 32.407 31.823 -0.063 0.000 1.116 187 V HN 0.063 nan 8.190 nan 0.000 0.454 188 P HA 0.251 nan 4.420 nan 0.000 0.276 188 P C 0.923 178.179 177.300 -0.073 0.000 1.230 188 P CA -0.026 63.055 63.100 -0.032 0.000 0.776 188 P CB 1.986 33.679 31.700 -0.011 0.000 0.888 189 A N 4.282 127.070 122.820 -0.054 0.000 1.903 189 A HA -0.260 4.064 4.320 0.007 0.000 0.219 189 A C 1.799 179.328 177.584 -0.092 0.000 1.191 189 A CA 2.340 54.336 52.037 -0.068 0.000 0.638 189 A CB -1.285 17.698 19.000 -0.029 0.000 0.823 189 A HN 0.666 nan 8.150 nan 0.000 0.451 190 D N 0.245 120.603 120.400 -0.069 0.000 2.178 190 D HA -0.009 4.636 4.640 0.007 0.000 0.201 190 D C 1.752 177.982 176.300 -0.116 0.000 0.980 190 D CA 1.537 55.493 54.000 -0.072 0.000 0.842 190 D CB -0.731 40.042 40.800 -0.045 0.000 0.948 190 D HN 0.421 nan 8.370 nan 0.000 0.472 191 A N 0.768 123.501 122.820 -0.144 0.000 1.933 191 A HA -0.052 4.272 4.320 0.007 0.000 0.218 191 A C 2.552 179.922 177.584 -0.357 0.000 1.175 191 A CA 1.256 53.165 52.037 -0.213 0.000 0.628 191 A CB -0.831 18.047 19.000 -0.203 0.000 0.814 191 A HN 0.317 nan 8.150 nan 0.000 0.444 192 L N -0.824 120.172 121.223 -0.379 0.000 2.056 192 L HA -0.180 4.164 4.340 0.007 0.000 0.207 192 L C 2.565 179.232 176.870 -0.339 0.000 1.078 192 L CA 1.555 56.062 54.840 -0.554 0.000 0.749 192 L CB -0.701 40.969 42.059 -0.649 0.000 0.901 192 L HN 0.456 nan 8.230 nan 0.000 0.433 193 E N 0.415 120.506 120.200 -0.180 0.000 2.118 193 E HA -0.216 4.139 4.350 0.007 0.000 0.195 193 E C 2.163 178.732 176.600 -0.052 0.000 0.992 193 E CA 1.229 57.597 56.400 -0.054 0.000 0.804 193 E CB -0.162 29.519 29.700 -0.032 0.000 0.741 193 E HN 0.504 nan 8.360 nan 0.000 0.458 194 A N 0.326 123.084 122.820 -0.103 0.000 2.123 194 A HA 0.190 4.515 4.320 0.007 0.000 0.214 194 A C 1.844 179.376 177.584 -0.086 0.000 1.152 194 A CA 0.844 52.832 52.037 -0.081 0.000 0.728 194 A CB -0.335 18.611 19.000 -0.089 0.000 0.814 194 A HN 0.335 nan 8.150 nan 0.000 0.464 195 G N -0.116 108.585 108.800 -0.165 0.000 2.179 195 G HA2 -0.276 3.688 3.960 0.007 0.000 0.257 195 G HA3 -0.276 3.688 3.960 0.007 0.000 0.257 195 G C 0.071 174.864 174.900 -0.178 0.000 1.010 195 G CA 0.562 45.588 45.100 -0.122 0.000 0.736 195 G HN 0.574 nan 8.290 nan 0.000 0.513 196 D N -0.369 119.854 120.400 -0.294 0.000 2.896 196 D HA 0.376 5.021 4.640 0.007 0.000 0.240 196 D C 1.353 177.497 176.300 -0.261 0.000 1.193 196 D CA -0.906 52.985 54.000 -0.181 0.000 0.983 196 D CB -0.462 40.262 40.800 -0.127 0.000 1.074 196 D HN 0.414 nan 8.370 nan 0.000 0.496 197 Y N 0.078 120.365 120.300 -0.022 0.000 2.384 197 Y HA -0.157 4.398 4.550 0.010 0.000 0.289 197 Y C 1.848 177.738 175.900 -0.016 0.000 1.152 197 Y CA 0.821 58.906 58.100 -0.024 0.000 1.258 197 Y CB 0.012 38.462 38.460 -0.017 0.000 0.979 197 Y HN 0.226 nan 8.280 nan 0.000 0.549 198 D N -0.306 120.143 120.400 0.082 0.000 2.149 198 D HA -0.178 4.467 4.640 0.007 0.000 0.198 198 D C 2.215 178.525 176.300 0.018 0.000 0.990 198 D CA 1.097 55.127 54.000 0.051 0.000 0.839 198 D CB -0.195 40.627 40.800 0.037 0.000 0.948 198 D HN 0.210 nan 8.370 nan 0.000 0.460 199 R N 0.525 121.014 120.500 -0.019 0.000 2.083 199 R HA -0.082 4.262 4.340 0.007 0.000 0.237 199 R C 2.203 178.496 176.300 -0.012 0.000 1.137 199 R CA 1.101 57.187 56.100 -0.024 0.000 0.951 199 R CB -0.496 29.770 30.300 -0.056 0.000 0.851 199 R HN 0.172 nan 8.270 nan 0.000 0.434 200 I N -0.041 120.515 120.570 -0.023 0.000 2.226 200 I HA -0.274 3.901 4.170 0.007 0.000 0.245 200 I C 2.000 178.125 176.117 0.013 0.000 1.100 200 I CA 1.780 63.075 61.300 -0.008 0.000 1.374 200 I CB -0.407 37.600 38.000 0.013 0.000 1.057 200 I HN 0.294 nan 8.210 nan 0.000 0.413 201 T N 0.347 114.922 114.554 0.034 0.000 2.746 201 T HA -0.239 4.115 4.350 0.007 0.000 0.267 201 T C 1.943 176.660 174.700 0.028 0.000 1.039 201 T CA 1.465 63.584 62.100 0.033 0.000 1.142 201 T CB -0.162 68.731 68.868 0.042 0.000 0.866 201 T HN 0.278 nan 8.240 nan 0.000 0.444 202 K N 0.594 121.012 120.400 0.030 0.000 2.002 202 K HA -0.021 4.304 4.320 0.007 0.000 0.209 202 K C 2.242 178.871 176.600 0.049 0.000 1.048 202 K CA 1.150 57.459 56.287 0.036 0.000 0.930 202 K CB -0.313 32.206 32.500 0.032 0.000 0.714 202 K HN 0.259 nan 8.250 nan 0.000 0.438 203 L N 0.376 121.629 121.223 0.049 0.000 2.079 203 L HA -0.200 4.145 4.340 0.007 0.000 0.210 203 L C 2.573 179.477 176.870 0.057 0.000 1.081 203 L CA 1.320 56.209 54.840 0.081 0.000 0.752 203 L CB -0.498 41.607 42.059 0.076 0.000 0.896 203 L HN 0.307 nan 8.230 nan 0.000 0.433 204 A N -0.237 122.587 122.820 0.007 0.000 1.898 204 A HA -0.220 4.105 4.320 0.007 0.000 0.216 204 A C 2.436 180.039 177.584 0.031 0.000 1.181 204 A CA 1.547 53.575 52.037 -0.016 0.000 0.620 204 A CB -0.510 18.474 19.000 -0.026 0.000 0.819 204 A HN 0.310 nan 8.150 nan 0.000 0.442 205 R N -0.168 120.358 120.500 0.043 0.000 2.073 205 R HA -0.157 4.187 4.340 0.007 0.000 0.234 205 R C 2.050 178.401 176.300 0.085 0.000 1.134 205 R CA 1.814 57.947 56.100 0.055 0.000 0.952 205 R CB -0.242 30.086 30.300 0.047 0.000 0.850 205 R HN 0.696 nan 8.270 nan 0.000 0.433 206 E N -0.275 119.986 120.200 0.101 0.000 2.106 206 E HA -0.167 4.188 4.350 0.007 0.000 0.192 206 E C 1.934 178.658 176.600 0.206 0.000 0.984 206 E CA 1.027 57.508 56.400 0.137 0.000 0.806 206 E CB -0.086 29.694 29.700 0.132 0.000 0.750 206 E HN 0.424 nan 8.360 nan 0.000 0.458 207 A N 1.021 123.972 122.820 0.219 0.000 1.858 207 A HA -0.168 4.156 4.320 0.007 0.000 0.216 207 A C 2.528 180.305 177.584 0.322 0.000 1.190 207 A CA 1.359 53.574 52.037 0.297 0.000 0.617 207 A CB -0.787 18.280 19.000 0.113 0.000 0.827 207 A HN 0.122 nan 8.150 nan 0.000 0.443 208 V N 0.339 120.364 119.914 0.185 0.000 2.295 208 V HA -0.280 3.844 4.120 0.007 0.000 0.246 208 V C 2.437 178.616 176.094 0.142 0.000 1.049 208 V CA 2.354 64.744 62.300 0.150 0.000 1.024 208 V CB -0.947 30.927 31.823 0.085 0.000 0.648 208 V HN 0.665 nan 8.190 nan 0.000 0.447 209 E N 0.503 120.780 120.200 0.129 0.000 2.072 209 E HA -0.133 4.221 4.350 0.007 0.000 0.191 209 E C 2.275 178.944 176.600 0.115 0.000 0.985 209 E CA 1.195 57.656 56.400 0.101 0.000 0.801 209 E CB -0.503 29.248 29.700 0.085 0.000 0.750 209 E HN 0.632 nan 8.360 nan 0.000 0.452 210 G N 0.872 109.783 108.800 0.186 0.000 2.559 210 G HA2 -0.121 3.843 3.960 0.007 0.000 0.216 210 G HA3 -0.121 3.843 3.960 0.007 0.000 0.216 210 G C 1.449 176.391 174.900 0.070 0.000 1.126 210 G CA 0.629 45.844 45.100 0.191 0.000 0.778 210 G HN 0.304 nan 8.290 nan 0.000 0.543 211 A N -0.085 122.783 122.820 0.080 0.000 2.195 211 A HA 0.318 4.642 4.320 0.007 0.000 0.210 211 A C 1.272 178.829 177.584 -0.045 0.000 1.165 211 A CA 0.004 51.998 52.037 -0.071 0.000 0.806 211 A CB 0.080 19.120 19.000 0.067 0.000 0.847 211 A HN 0.331 nan 8.150 nan 0.000 0.482 212 K N 0.523 120.923 120.400 0.000 0.000 2.436 212 K HA 0.378 4.702 4.320 0.007 0.000 0.275 212 K C -0.043 176.547 176.600 -0.016 0.000 0.999 212 K CA -0.080 56.207 56.287 0.001 0.000 0.980 212 K CB 0.297 32.807 32.500 0.016 0.000 0.919 212 K HN 0.377 nan 8.250 nan 0.000 0.484 213 L N 0.000 121.216 121.223 -0.012 0.000 2.949 213 L HA 0.000 4.344 4.340 0.007 0.000 0.249 213 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 213 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502