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 1sh8_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMPLPTELAR HLTEEKIAFV QRSGLRAEVL EPGYVRLRMP GAGNENHIGS DATA SEQUENCE MYAGALFTLA ELPGGALFLT SFDSARFYPI VKEMTLRFRR PAKGDIRVEA DATA SEQUENCE RLDAERIRQL ETEAGERGKA EYSLELQLTD EQGEVVAESA ALYQLRSHAR DATA SEQUENCE PGS 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.299 175.328 -0.049 0.000 0.993 0 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 0 H CB 0.000 29.747 29.762 -0.024 0.000 1.292 1 M N 2.475 122.052 119.600 -0.038 0.000 2.180 1 M HA 0.296 4.785 4.480 0.015 0.000 0.350 1 M C -1.791 174.522 176.300 0.022 0.000 1.125 1 M CA -1.774 53.467 55.300 -0.098 0.000 1.031 1 M CB 1.948 34.531 32.600 -0.028 0.000 1.623 1 M HN 0.610 nan 8.290 nan 0.000 0.451 2 P HA 0.038 nan 4.420 nan 0.000 0.229 2 P C -0.331 176.980 177.300 0.017 0.000 1.160 2 P CA 1.036 64.154 63.100 0.030 0.000 0.777 2 P CB 0.666 32.330 31.700 -0.060 0.000 0.814 3 L N 0.198 121.411 121.223 -0.017 0.000 2.466 3 L HA 0.462 4.812 4.340 0.015 0.000 0.258 3 L C -2.581 174.286 176.870 -0.005 0.000 0.973 3 L CA -2.467 52.368 54.840 -0.008 0.000 0.826 3 L CB 2.948 44.993 42.059 -0.024 0.000 1.372 3 L HN -0.272 nan 8.230 nan 0.000 0.409 4 P HA 0.142 nan 4.420 nan 0.000 0.274 4 P C 0.231 177.533 177.300 0.004 0.000 1.231 4 P CA -0.280 62.823 63.100 0.005 0.000 0.790 4 P CB 1.066 32.770 31.700 0.007 0.000 0.951 5 T N 0.568 115.124 114.554 0.004 0.000 2.684 5 T HA -0.154 4.205 4.350 0.015 0.000 0.267 5 T C 1.543 176.255 174.700 0.021 0.000 1.036 5 T CA 1.465 63.570 62.100 0.008 0.000 1.148 5 T CB -0.356 68.517 68.868 0.008 0.000 0.863 5 T HN 0.492 nan 8.240 nan 0.000 0.436 6 E N 0.888 121.102 120.200 0.023 0.000 2.077 6 E HA -0.052 4.308 4.350 0.015 0.000 0.193 6 E C 2.215 178.852 176.600 0.061 0.000 0.989 6 E CA 0.595 57.018 56.400 0.038 0.000 0.800 6 E CB -0.620 29.095 29.700 0.025 0.000 0.746 6 E HN 0.319 nan 8.360 nan 0.000 0.452 7 L N 0.880 122.128 121.223 0.041 0.000 2.056 7 L HA -0.019 4.330 4.340 0.015 0.000 0.207 7 L C 2.148 179.070 176.870 0.087 0.000 1.078 7 L CA 1.986 56.858 54.840 0.054 0.000 0.749 7 L CB -0.842 41.229 42.059 0.021 0.000 0.901 7 L HN 0.038 nan 8.230 nan 0.000 0.433 8 A N -0.240 122.611 122.820 0.050 0.000 1.902 8 A HA -0.220 4.109 4.320 0.015 0.000 0.217 8 A C 2.521 180.137 177.584 0.054 0.000 1.181 8 A CA 1.668 53.729 52.037 0.039 0.000 0.623 8 A CB -0.685 18.316 19.000 0.001 0.000 0.818 8 A HN 0.476 nan 8.150 nan 0.000 0.443 9 R N -0.748 119.786 120.500 0.057 0.000 2.075 9 R HA -0.180 4.169 4.340 0.015 0.000 0.232 9 R C 2.122 178.466 176.300 0.072 0.000 1.126 9 R CA 1.987 58.117 56.100 0.051 0.000 0.963 9 R CB -0.898 29.429 30.300 0.046 0.000 0.858 9 R HN 0.780 nan 8.270 nan 0.000 0.435 10 H N 0.866 119.949 119.070 0.022 0.000 2.321 10 H HA -0.090 4.475 4.556 0.016 0.000 0.300 10 H C 2.168 177.520 175.328 0.040 0.000 1.087 10 H CA 1.978 58.044 56.048 0.029 0.000 1.319 10 H CB -0.070 29.707 29.762 0.026 0.000 1.379 10 H HN 0.186 nan 8.280 nan 0.000 0.501 11 L N -0.021 121.297 121.223 0.159 0.000 2.046 11 L HA -0.159 4.191 4.340 0.015 0.000 0.208 11 L C 2.778 179.684 176.870 0.060 0.000 1.077 11 L CA 1.611 56.523 54.840 0.119 0.000 0.747 11 L CB -0.656 41.490 42.059 0.145 0.000 0.896 11 L HN 0.258 nan 8.230 nan 0.000 0.432 12 T N -0.585 114.000 114.554 0.052 0.000 2.708 12 T HA -0.196 4.163 4.350 0.015 0.000 0.266 12 T C 1.715 176.426 174.700 0.018 0.000 1.037 12 T CA 1.543 63.669 62.100 0.043 0.000 1.146 12 T CB -0.144 68.740 68.868 0.028 0.000 0.865 12 T HN 0.424 nan 8.240 nan 0.000 0.435 13 E N 0.396 120.583 120.200 -0.021 0.000 2.230 13 E HA -0.002 4.357 4.350 0.015 0.000 0.192 13 E C 1.776 178.333 176.600 -0.072 0.000 0.987 13 E CA 0.690 57.066 56.400 -0.040 0.000 0.841 13 E CB 0.144 29.812 29.700 -0.053 0.000 0.783 13 E HN 0.559 nan 8.360 nan 0.000 0.481 14 E N -0.075 120.036 120.200 -0.148 0.000 2.572 14 E HA 0.063 4.423 4.350 0.015 0.000 0.220 14 E C 1.404 177.967 176.600 -0.062 0.000 0.945 14 E CA -0.139 56.164 56.400 -0.163 0.000 1.070 14 E CB 0.483 29.944 29.700 -0.399 0.000 1.090 14 E HN -0.043 nan 8.360 nan 0.000 0.506 15 K N 1.087 121.485 120.400 -0.004 0.000 2.097 15 K HA -0.019 4.310 4.320 0.015 0.000 0.206 15 K C 0.418 177.060 176.600 0.069 0.000 1.049 15 K CA 0.859 57.182 56.287 0.059 0.000 0.933 15 K CB 0.229 32.788 32.500 0.098 0.000 0.717 15 K HN 0.030 nan 8.250 nan 0.000 0.442 16 I N 0.818 121.435 120.570 0.078 0.000 2.307 16 I HA 0.101 4.280 4.170 0.015 0.000 0.289 16 I C 0.962 177.151 176.117 0.119 0.000 1.021 16 I CA -0.573 60.790 61.300 0.106 0.000 1.224 16 I CB 1.752 39.829 38.000 0.128 0.000 1.376 16 I HN 0.122 nan 8.210 nan 0.000 0.470 17 A N 6.486 129.374 122.820 0.114 0.000 1.917 17 A HA -0.247 4.083 4.320 0.015 0.000 0.219 17 A C 2.051 179.717 177.584 0.136 0.000 1.182 17 A CA 1.630 53.727 52.037 0.101 0.000 0.633 17 A CB -0.585 18.468 19.000 0.089 0.000 0.819 17 A HN 0.803 nan 8.150 nan 0.000 0.448 18 F N 0.517 120.490 119.950 0.039 0.000 2.126 18 F HA -0.195 4.340 4.527 0.014 0.000 0.299 18 F C 2.195 178.029 175.800 0.055 0.000 1.096 18 F CA 2.107 60.137 58.000 0.050 0.000 1.255 18 F CB -0.092 38.945 39.000 0.062 0.000 0.997 18 F HN 0.051 nan 8.300 nan 0.000 0.479 19 V N 0.272 120.367 119.914 0.301 0.000 2.379 19 V HA -0.255 3.874 4.120 0.015 0.000 0.245 19 V C 2.417 178.546 176.094 0.057 0.000 1.044 19 V CA 1.946 64.357 62.300 0.186 0.000 1.036 19 V CB -0.744 31.186 31.823 0.178 0.000 0.664 19 V HN 0.382 nan 8.190 nan 0.000 0.453 20 Q N 0.713 120.538 119.800 0.042 0.000 2.096 20 Q HA -0.232 4.117 4.340 0.015 0.000 0.204 20 Q C 2.399 178.386 176.000 -0.022 0.000 0.982 20 Q CA 1.821 57.624 55.803 0.000 0.000 0.850 20 Q CB -0.236 28.499 28.738 -0.005 0.000 0.901 20 Q HN 0.570 nan 8.270 nan 0.000 0.422 21 R N 0.103 120.576 120.500 -0.044 0.000 2.193 21 R HA -0.081 4.268 4.340 0.015 0.000 0.229 21 R C 2.386 178.630 176.300 -0.093 0.000 1.110 21 R CA 1.331 57.385 56.100 -0.078 0.000 0.988 21 R CB -0.232 29.995 30.300 -0.121 0.000 0.871 21 R HN 0.329 nan 8.270 nan 0.000 0.458 22 S N -0.769 114.873 115.700 -0.098 0.000 2.489 22 S HA 0.045 4.525 4.470 0.015 0.000 0.228 22 S C 1.489 176.075 174.600 -0.022 0.000 0.995 22 S CA 0.598 58.757 58.200 -0.069 0.000 0.934 22 S CB 0.421 63.591 63.200 -0.049 0.000 0.771 22 S HN 0.487 nan 8.310 nan 0.000 0.522 23 G N 0.943 109.733 108.800 -0.017 0.000 2.143 23 G HA2 -0.261 3.708 3.960 0.015 0.000 0.249 23 G HA3 -0.261 3.708 3.960 0.015 0.000 0.249 23 G C -0.043 174.860 174.900 0.005 0.000 0.981 23 G CA 0.189 45.285 45.100 -0.006 0.000 0.665 23 G HN 0.782 nan 8.290 nan 0.000 0.528 24 L N 0.844 122.075 121.223 0.012 0.000 2.525 24 L HA 0.456 4.805 4.340 0.015 0.000 0.278 24 L C 0.442 177.318 176.870 0.009 0.000 1.218 24 L CA -0.017 54.834 54.840 0.019 0.000 0.878 24 L CB 0.294 42.373 42.059 0.034 0.000 1.127 24 L HN 0.184 nan 8.230 nan 0.000 0.492 25 R N 4.474 124.979 120.500 0.008 0.000 2.670 25 R HA 0.607 4.956 4.340 0.015 0.000 0.289 25 R C -0.918 175.381 176.300 -0.002 0.000 0.965 25 R CA -0.692 55.410 56.100 0.003 0.000 0.899 25 R CB 1.803 32.107 30.300 0.006 0.000 1.173 25 R HN 0.727 nan 8.270 nan 0.000 0.456 26 A N 2.008 124.825 122.820 -0.004 0.000 2.289 26 A HA 0.311 4.640 4.320 0.015 0.000 0.298 26 A C 0.637 178.215 177.584 -0.009 0.000 1.208 26 A CA -0.398 51.630 52.037 -0.015 0.000 0.845 26 A CB 0.540 19.532 19.000 -0.014 0.000 1.125 26 A HN 0.795 nan 8.150 nan 0.000 0.517 27 E N 1.279 121.470 120.200 -0.015 0.000 2.127 27 E HA 0.126 4.485 4.350 0.015 0.000 0.191 27 E C -0.435 176.171 176.600 0.009 0.000 0.964 27 E CA 0.818 57.219 56.400 0.002 0.000 0.832 27 E CB 0.384 30.090 29.700 0.010 0.000 0.790 27 E HN 0.458 nan 8.360 nan 0.000 0.465 28 V N 1.656 121.561 119.914 -0.014 0.000 2.686 28 V HA 0.349 4.478 4.120 0.015 0.000 0.306 28 V C -1.008 175.049 176.094 -0.063 0.000 1.065 28 V CA -0.598 61.706 62.300 0.007 0.000 0.894 28 V CB 2.202 34.097 31.823 0.121 0.000 1.004 28 V HN 0.090 nan 8.190 nan 0.000 0.424 29 L N 4.838 126.046 121.223 -0.026 0.000 2.457 29 L HA 0.657 5.006 4.340 0.015 0.000 0.266 29 L C -0.562 176.294 176.870 -0.024 0.000 0.979 29 L CA -0.188 54.621 54.840 -0.052 0.000 0.857 29 L CB 1.785 43.821 42.059 -0.040 0.000 1.213 29 L HN 0.685 nan 8.230 nan 0.000 0.418 30 E N 3.016 123.204 120.200 -0.021 0.000 2.429 30 E HA 0.451 4.810 4.350 0.015 0.000 0.276 30 E C -2.740 173.823 176.600 -0.061 0.000 0.953 30 E CA -2.295 54.097 56.400 -0.014 0.000 0.787 30 E CB 2.305 32.035 29.700 0.050 0.000 1.307 30 E HN 0.176 nan 8.360 nan 0.000 0.458 31 P HA -0.007 nan 4.420 nan 0.000 0.263 31 P C 0.557 177.777 177.300 -0.133 0.000 1.195 31 P CA 1.301 64.293 63.100 -0.181 0.000 0.762 31 P CB 0.259 31.832 31.700 -0.212 0.000 0.799 32 G N 1.750 110.445 108.800 -0.175 0.000 2.184 32 G HA2 -0.278 3.691 3.960 0.015 0.000 0.264 32 G HA3 -0.278 3.691 3.960 0.015 0.000 0.264 32 G C -0.335 174.585 174.900 0.033 0.000 0.975 32 G CA 0.206 45.243 45.100 -0.105 0.000 0.642 32 G HN 0.598 nan 8.290 nan 0.000 0.536 33 Y N -0.436 119.798 120.300 -0.110 0.000 2.399 33 Y HA 0.509 5.067 4.550 0.014 0.000 0.327 33 Y C -0.482 175.381 175.900 -0.061 0.000 1.111 33 Y CA -0.586 57.470 58.100 -0.073 0.000 1.047 33 Y CB 1.797 40.221 38.460 -0.061 0.000 1.259 33 Y HN 0.934 nan 8.280 nan 0.000 0.434 34 V N 3.650 123.050 119.914 -0.855 0.000 3.007 34 V HA 0.793 4.922 4.120 0.015 0.000 0.311 34 V C -1.541 174.089 176.094 -0.775 0.000 1.120 34 V CA -1.067 60.842 62.300 -0.651 0.000 0.980 34 V CB 2.176 33.821 31.823 -0.297 0.000 1.033 34 V HN 0.910 nan 8.190 nan 0.000 0.429 35 R N 2.802 123.028 120.500 -0.457 0.000 2.515 35 R HA 0.796 5.146 4.340 0.015 0.000 0.291 35 R C -1.878 174.347 176.300 -0.124 0.000 1.046 35 R CA -0.602 55.343 56.100 -0.258 0.000 0.914 35 R CB 1.727 31.945 30.300 -0.138 0.000 1.191 35 R HN 0.949 nan 8.270 nan 0.000 0.435 36 L N 2.983 124.155 121.223 -0.085 0.000 2.319 36 L HA 0.692 5.041 4.340 0.015 0.000 0.267 36 L C -0.311 176.548 176.870 -0.019 0.000 1.011 36 L CA -1.191 53.623 54.840 -0.044 0.000 0.818 36 L CB 2.149 44.185 42.059 -0.038 0.000 1.316 36 L HN 0.533 nan 8.230 nan 0.000 0.432 37 R N 1.882 122.379 120.500 -0.004 0.000 2.575 37 R HA 0.590 4.939 4.340 0.015 0.000 0.293 37 R C -1.526 174.783 176.300 0.015 0.000 0.983 37 R CA -0.753 55.351 56.100 0.007 0.000 0.887 37 R CB 2.020 32.326 30.300 0.009 0.000 1.184 37 R HN 0.604 nan 8.270 nan 0.000 0.445 38 M N 6.864 126.477 119.600 0.023 0.000 2.101 38 M HA 0.440 4.929 4.480 0.015 0.000 0.340 38 M C -2.358 173.960 176.300 0.030 0.000 1.057 38 M CA -2.444 52.875 55.300 0.031 0.000 0.984 38 M CB 1.489 34.117 32.600 0.046 0.000 1.560 38 M HN 0.359 nan 8.290 nan 0.000 0.435 39 P HA 0.154 nan 4.420 nan 0.000 0.271 39 P C 0.274 177.592 177.300 0.030 0.000 1.216 39 P CA 0.134 63.248 63.100 0.023 0.000 0.776 39 P CB 0.841 32.551 31.700 0.017 0.000 0.881 40 G N 2.461 111.278 108.800 0.029 0.000 2.403 40 G HA2 -0.033 3.936 3.960 0.015 0.000 0.216 40 G HA3 -0.033 3.936 3.960 0.015 0.000 0.216 40 G C 0.698 175.616 174.900 0.030 0.000 1.154 40 G CA 0.448 45.568 45.100 0.033 0.000 0.784 40 G HN 0.781 nan 8.290 nan 0.000 0.538 41 A N -0.133 122.700 122.820 0.021 0.000 2.522 41 A HA 0.494 4.824 4.320 0.015 0.000 0.256 41 A C 1.649 179.241 177.584 0.013 0.000 1.086 41 A CA 0.956 53.002 52.037 0.015 0.000 0.763 41 A CB -0.440 18.566 19.000 0.011 0.000 1.024 41 A HN 1.713 nan 8.150 nan 0.000 0.502 42 G N 2.359 111.165 108.800 0.011 0.000 2.217 42 G HA2 -0.285 3.685 3.960 0.015 0.000 0.246 42 G HA3 -0.285 3.685 3.960 0.015 0.000 0.246 42 G C 0.391 175.297 174.900 0.010 0.000 0.990 42 G CA 0.677 45.778 45.100 0.002 0.000 0.627 42 G HN 0.829 nan 8.290 nan 0.000 0.522 43 N N 0.719 119.439 118.700 0.033 0.000 2.234 43 N HA 0.362 5.112 4.740 0.015 0.000 0.227 43 N C -0.199 175.373 175.510 0.105 0.000 1.151 43 N CA -0.210 52.882 53.050 0.070 0.000 0.865 43 N CB 0.527 39.061 38.487 0.079 0.000 1.066 43 N HN 0.504 nan 8.380 nan 0.000 0.515 44 E N 0.881 121.124 120.200 0.071 0.000 2.366 44 E HA 0.088 4.448 4.350 0.015 0.000 0.266 44 E C 0.196 176.856 176.600 0.100 0.000 1.051 44 E CA -0.520 55.927 56.400 0.078 0.000 0.884 44 E CB 0.532 30.258 29.700 0.043 0.000 1.006 44 E HN 0.307 nan 8.360 nan 0.000 0.417 45 N N 1.098 119.880 118.700 0.137 0.000 2.452 45 N HA 0.016 4.765 4.740 0.015 0.000 0.296 45 N C 0.792 176.396 175.510 0.157 0.000 1.304 45 N CA -0.171 52.998 53.050 0.198 0.000 0.956 45 N CB -0.139 38.528 38.487 0.299 0.000 1.106 45 N HN 0.615 nan 8.380 nan 0.000 0.555 46 H N -1.331 117.740 119.070 0.002 0.000 2.548 46 H HA 0.151 4.717 4.556 0.016 0.000 0.268 46 H C 0.914 176.242 175.328 -0.000 0.000 0.975 46 H CA 0.457 56.499 56.048 -0.010 0.000 1.195 46 H CB -0.438 29.312 29.762 -0.020 0.000 1.397 46 H HN 0.657 nan 8.280 nan 0.000 0.572 47 I N -3.111 117.220 120.570 -0.399 0.000 3.736 47 I HA 0.574 4.753 4.170 0.015 0.000 0.338 47 I C 0.913 176.948 176.117 -0.137 0.000 1.558 47 I CA -0.118 60.995 61.300 -0.311 0.000 1.147 47 I CB 0.416 38.151 38.000 -0.441 0.000 1.275 47 I HN 0.189 nan 8.210 nan 0.000 0.454 48 G N 1.829 110.587 108.800 -0.071 0.000 2.143 48 G HA2 -0.272 3.697 3.960 0.015 0.000 0.249 48 G HA3 -0.272 3.697 3.960 0.015 0.000 0.249 48 G C 0.101 174.993 174.900 -0.013 0.000 0.981 48 G CA 0.335 45.416 45.100 -0.032 0.000 0.665 48 G HN 0.859 nan 8.290 nan 0.000 0.528 49 S N -1.554 114.143 115.700 -0.005 0.000 2.720 49 S HA 0.780 5.259 4.470 0.015 0.000 0.287 49 S C -0.033 174.599 174.600 0.052 0.000 1.168 49 S CA -0.155 58.056 58.200 0.018 0.000 0.832 49 S CB 1.662 64.866 63.200 0.006 0.000 1.166 49 S HN 1.020 nan 8.310 nan 0.000 0.493 50 M N 2.337 121.975 119.600 0.064 0.000 2.248 50 M HA 0.254 4.743 4.480 0.015 0.000 0.345 50 M C -0.874 175.501 176.300 0.125 0.000 1.243 50 M CA -0.351 55.008 55.300 0.097 0.000 1.090 50 M CB 0.188 32.841 32.600 0.088 0.000 1.683 50 M HN 0.801 nan 8.290 nan 0.000 0.450 51 Y N 4.687 125.017 120.300 0.050 0.000 2.610 51 Y HA 0.226 4.787 4.550 0.019 0.000 0.332 51 Y C 0.855 176.806 175.900 0.085 0.000 1.201 51 Y CA 0.373 58.505 58.100 0.054 0.000 1.465 51 Y CB 0.781 39.276 38.460 0.057 0.000 1.283 51 Y HN 0.872 nan 8.280 nan 0.000 0.563 52 A N 4.833 127.219 122.820 -0.724 0.000 1.948 52 A HA -0.209 4.120 4.320 0.015 0.000 0.220 52 A C 2.261 179.613 177.584 -0.388 0.000 1.177 52 A CA 2.098 53.834 52.037 -0.500 0.000 0.636 52 A CB -1.572 17.090 19.000 -0.564 0.000 0.815 52 A HN 1.098 nan 8.150 nan 0.000 0.449 53 G N -0.962 107.251 108.800 -0.978 0.000 2.432 53 G HA2 0.051 4.020 3.960 0.015 0.000 0.219 53 G HA3 0.051 4.020 3.960 0.015 0.000 0.219 53 G C 1.656 176.671 174.900 0.192 0.000 1.135 53 G CA 1.314 46.324 45.100 -0.149 0.000 0.767 53 G HN 0.814 nan 8.290 nan 0.000 0.550 54 A N 0.467 123.375 122.820 0.148 0.000 1.897 54 A HA 0.208 4.537 4.320 0.015 0.000 0.215 54 A C 2.394 180.077 177.584 0.166 0.000 1.181 54 A CA 0.923 53.075 52.037 0.192 0.000 0.620 54 A CB -0.330 18.773 19.000 0.171 0.000 0.821 54 A HN 0.332 nan 8.150 nan 0.000 0.443 55 L N -1.958 119.353 121.223 0.147 0.000 2.046 55 L HA -0.163 4.187 4.340 0.015 0.000 0.208 55 L C 2.465 179.425 176.870 0.150 0.000 1.077 55 L CA 1.684 56.615 54.840 0.152 0.000 0.747 55 L CB -0.524 41.672 42.059 0.228 0.000 0.896 55 L HN 0.527 nan 8.230 nan 0.000 0.432 56 F N 0.673 120.668 119.950 0.075 0.000 2.102 56 F HA -0.258 4.277 4.527 0.012 0.000 0.298 56 F C 2.486 178.331 175.800 0.075 0.000 1.105 56 F CA 2.108 60.140 58.000 0.055 0.000 1.239 56 F CB -0.372 38.662 39.000 0.055 0.000 0.991 56 F HN -0.062 nan 8.300 nan 0.000 0.474 57 T N 1.360 116.095 114.554 0.302 0.000 2.720 57 T HA -0.219 4.140 4.350 0.015 0.000 0.268 57 T C 1.836 176.571 174.700 0.058 0.000 1.037 57 T CA 1.577 63.815 62.100 0.231 0.000 1.144 57 T CB -0.618 68.473 68.868 0.371 0.000 0.864 57 T HN 0.258 nan 8.240 nan 0.000 0.444 58 L N 1.358 122.612 121.223 0.051 0.000 2.046 58 L HA 0.089 4.438 4.340 0.015 0.000 0.208 58 L C 2.532 179.373 176.870 -0.048 0.000 1.077 58 L CA 1.895 56.742 54.840 0.012 0.000 0.747 58 L CB -0.928 41.147 42.059 0.027 0.000 0.896 58 L HN 0.215 nan 8.230 nan 0.000 0.432 59 A N -1.318 121.437 122.820 -0.108 0.000 1.968 59 A HA -0.135 4.194 4.320 0.015 0.000 0.217 59 A C 2.297 179.767 177.584 -0.191 0.000 1.169 59 A CA 1.386 53.331 52.037 -0.154 0.000 0.638 59 A CB -0.527 18.355 19.000 -0.197 0.000 0.812 59 A HN 0.534 nan 8.150 nan 0.000 0.446 60 E N -0.208 119.803 120.200 -0.314 0.000 2.122 60 E HA -0.079 4.280 4.350 0.015 0.000 0.190 60 E C 1.839 178.436 176.600 -0.004 0.000 0.977 60 E CA 0.665 56.922 56.400 -0.239 0.000 0.820 60 E CB -0.231 29.139 29.700 -0.550 0.000 0.770 60 E HN 0.390 nan 8.360 nan 0.000 0.462 61 L N 1.376 122.588 121.223 -0.019 0.000 2.187 61 L HA -0.094 4.256 4.340 0.015 0.000 0.213 61 L C -1.070 175.789 176.870 -0.017 0.000 1.100 61 L CA 1.494 56.344 54.840 0.018 0.000 0.765 61 L CB -1.138 40.941 42.059 0.034 0.000 0.904 61 L HN 0.078 nan 8.230 nan 0.000 0.437 62 P HA -0.134 nan 4.420 nan 0.000 0.218 62 P C 1.593 178.812 177.300 -0.134 0.000 1.146 62 P CA 1.618 64.672 63.100 -0.076 0.000 0.813 62 P CB -0.283 31.377 31.700 -0.067 0.000 0.778 63 G N -0.408 108.205 108.800 -0.310 0.000 2.418 63 G HA2 -0.203 3.767 3.960 0.015 0.000 0.217 63 G HA3 -0.203 3.767 3.960 0.015 0.000 0.217 63 G C 1.737 176.505 174.900 -0.219 0.000 1.158 63 G CA 0.922 45.562 45.100 -0.766 0.000 0.771 63 G HN 0.364 nan 8.290 nan 0.000 0.545 64 G N 0.742 109.502 108.800 -0.066 0.000 2.408 64 G HA2 0.176 4.145 3.960 0.015 0.000 0.215 64 G HA3 0.176 4.145 3.960 0.015 0.000 0.215 64 G C 2.008 177.034 174.900 0.210 0.000 1.156 64 G CA 1.336 46.514 45.100 0.130 0.000 0.793 64 G HN 0.599 nan 8.290 nan 0.000 0.535 65 A N 0.731 123.600 122.820 0.081 0.000 1.902 65 A HA 0.111 4.440 4.320 0.015 0.000 0.217 65 A C 2.390 179.981 177.584 0.011 0.000 1.181 65 A CA 1.111 53.173 52.037 0.042 0.000 0.623 65 A CB -0.446 18.542 19.000 -0.020 0.000 0.818 65 A HN 0.331 nan 8.150 nan 0.000 0.443 66 L N -1.672 119.544 121.223 -0.011 0.000 2.083 66 L HA -0.164 4.186 4.340 0.015 0.000 0.209 66 L C 2.473 179.324 176.870 -0.032 0.000 1.083 66 L CA 1.593 56.391 54.840 -0.070 0.000 0.752 66 L CB -0.490 41.515 42.059 -0.090 0.000 0.899 66 L HN 0.593 nan 8.230 nan 0.000 0.433 67 F N 0.581 120.542 119.950 0.019 0.000 2.102 67 F HA -0.229 4.307 4.527 0.015 0.000 0.298 67 F C 2.103 177.984 175.800 0.135 0.000 1.105 67 F CA 1.566 59.689 58.000 0.205 0.000 1.239 67 F CB -0.311 38.818 39.000 0.215 0.000 0.991 67 F HN -0.127 nan 8.300 nan 0.000 0.474 68 L N 0.213 121.329 121.223 -0.177 0.000 2.131 68 L HA -0.180 4.169 4.340 0.015 0.000 0.210 68 L C 2.500 179.225 176.870 -0.242 0.000 1.092 68 L CA 1.848 56.518 54.840 -0.283 0.000 0.759 68 L CB -1.014 41.037 42.059 -0.014 0.000 0.903 68 L HN 0.439 nan 8.230 nan 0.000 0.435 69 T N -6.205 108.230 114.554 -0.198 0.000 3.057 69 T HA 0.065 4.425 4.350 0.015 0.000 0.254 69 T C 1.570 176.091 174.700 -0.300 0.000 1.094 69 T CA 0.726 62.706 62.100 -0.200 0.000 1.088 69 T CB 0.305 69.082 68.868 -0.152 0.000 0.934 69 T HN 0.143 nan 8.240 nan 0.000 0.497 70 S N -0.221 115.216 115.700 -0.438 0.000 2.554 70 S HA 0.467 4.946 4.470 0.015 0.000 0.227 70 S C -0.341 173.739 174.600 -0.867 0.000 1.050 70 S CA -0.550 57.224 58.200 -0.710 0.000 0.927 70 S CB 0.167 62.784 63.200 -0.971 0.000 0.859 70 S HN 0.438 nan 8.310 nan 0.000 0.494 71 F N 1.711 121.522 119.950 -0.233 0.000 2.618 71 F HA 0.437 4.972 4.527 0.014 0.000 0.332 71 F C 0.041 175.776 175.800 -0.108 0.000 1.061 71 F CA -1.985 55.944 58.000 -0.118 0.000 0.974 71 F CB 0.409 39.393 39.000 -0.026 0.000 1.310 71 F HN -0.175 nan 8.300 nan 0.000 0.491 72 D N 0.687 121.294 120.400 0.346 0.000 2.346 72 D HA 0.015 4.664 4.640 0.015 0.000 0.267 72 D C 0.807 177.229 176.300 0.204 0.000 1.320 72 D CA 0.266 54.393 54.000 0.213 0.000 0.951 72 D CB 0.718 41.643 40.800 0.208 0.000 1.079 72 D HN 0.561 nan 8.370 nan 0.000 0.509 73 S N 2.274 117.978 115.700 0.007 0.000 2.660 73 S HA 0.142 4.621 4.470 0.015 0.000 0.223 73 S C 1.272 176.080 174.600 0.347 0.000 0.963 73 S CA 0.179 58.403 58.200 0.041 0.000 0.932 73 S CB 0.473 63.514 63.200 -0.265 0.000 0.775 73 S HN 0.435 nan 8.310 nan 0.000 0.531 74 A N 1.840 124.802 122.820 0.237 0.000 2.026 74 A HA 0.369 4.698 4.320 0.015 0.000 0.201 74 A C 2.090 179.813 177.584 0.233 0.000 1.318 74 A CA 0.165 52.329 52.037 0.211 0.000 0.857 74 A CB -0.236 18.821 19.000 0.095 0.000 0.939 74 A HN 0.413 nan 8.150 nan 0.000 0.476 75 R N -1.635 118.916 120.500 0.085 0.000 2.090 75 R HA 0.059 4.408 4.340 0.015 0.000 0.228 75 R C -0.523 175.637 176.300 -0.233 0.000 1.110 75 R CA 0.924 56.922 56.100 -0.169 0.000 0.973 75 R CB -0.058 29.927 30.300 -0.526 0.000 0.869 75 R HN 0.361 nan 8.270 nan 0.000 0.440 76 F N -1.136 119.003 119.950 0.314 0.000 2.618 76 F HA 0.395 4.932 4.527 0.016 0.000 0.332 76 F C -0.643 175.332 175.800 0.293 0.000 1.061 76 F CA -1.231 56.875 58.000 0.177 0.000 0.974 76 F CB 1.325 40.407 39.000 0.138 0.000 1.310 76 F HN -0.051 nan 8.300 nan 0.000 0.491 77 Y N -0.882 119.425 120.300 0.011 0.000 2.544 77 Y HA 0.798 5.357 4.550 0.015 0.000 0.342 77 Y C -3.507 172.086 175.900 -0.512 0.000 1.062 77 Y CA -2.893 54.971 58.100 -0.393 0.000 1.023 77 Y CB 1.591 39.896 38.460 -0.258 0.000 1.308 77 Y HN 0.267 nan 8.280 nan 0.000 0.457 78 P HA 0.641 nan 4.420 nan 0.000 0.289 78 P C -1.125 176.118 177.300 -0.095 0.000 1.293 78 P CA -0.531 62.340 63.100 -0.382 0.000 0.897 78 P CB 2.901 34.373 31.700 -0.381 0.000 1.166 79 I N -1.395 119.150 120.570 -0.040 0.000 2.802 79 I HA 0.554 4.733 4.170 0.015 0.000 0.298 79 I C -0.983 175.152 176.117 0.030 0.000 1.176 79 I CA -1.469 59.852 61.300 0.034 0.000 1.025 79 I CB 2.312 40.333 38.000 0.034 0.000 1.243 79 I HN 0.052 nan 8.210 nan 0.000 0.424 80 V N 5.578 125.495 119.914 0.006 0.000 2.439 80 V HA 0.426 4.555 4.120 0.015 0.000 0.282 80 V C 0.603 176.580 176.094 -0.195 0.000 1.039 80 V CA -0.098 62.075 62.300 -0.212 0.000 0.913 80 V CB 1.401 33.098 31.823 -0.210 0.000 0.983 80 V HN 0.850 nan 8.190 nan 0.000 0.460 81 K N 4.489 124.727 120.400 -0.270 0.000 2.141 81 K HA 0.245 4.574 4.320 0.015 0.000 0.202 81 K C 0.270 176.778 176.600 -0.155 0.000 1.045 81 K CA 0.923 57.105 56.287 -0.175 0.000 0.971 81 K CB 0.181 32.580 32.500 -0.168 0.000 0.795 81 K HN 0.930 nan 8.250 nan 0.000 0.459 82 E N -0.591 119.487 120.200 -0.205 0.000 2.390 82 E HA 0.521 4.880 4.350 0.015 0.000 0.280 82 E C -1.158 175.338 176.600 -0.172 0.000 0.992 82 E CA -0.693 55.621 56.400 -0.142 0.000 0.790 82 E CB 2.135 31.772 29.700 -0.105 0.000 1.248 82 E HN -0.063 nan 8.360 nan 0.000 0.447 83 M N 1.172 120.722 119.600 -0.083 0.000 2.414 83 M HA 0.355 4.845 4.480 0.015 0.000 0.287 83 M C -1.965 174.333 176.300 -0.003 0.000 1.181 83 M CA -0.149 55.108 55.300 -0.071 0.000 0.933 83 M CB 2.812 35.376 32.600 -0.059 0.000 1.732 83 M HN 0.646 nan 8.290 nan 0.000 0.486 84 T N 4.224 118.754 114.554 -0.040 0.000 2.807 84 T HA 0.693 5.052 4.350 0.015 0.000 0.279 84 T C -1.568 173.084 174.700 -0.080 0.000 0.993 84 T CA -0.512 61.565 62.100 -0.039 0.000 0.970 84 T CB 1.429 70.266 68.868 -0.051 0.000 0.950 84 T HN 0.546 nan 8.240 nan 0.000 0.441 85 L N 4.226 125.380 121.223 -0.116 0.000 2.343 85 L HA 0.571 4.920 4.340 0.015 0.000 0.278 85 L C -0.652 175.916 176.870 -0.504 0.000 0.996 85 L CA -0.467 54.198 54.840 -0.291 0.000 0.831 85 L CB 1.020 42.922 42.059 -0.262 0.000 1.232 85 L HN 0.525 nan 8.230 nan 0.000 0.413 86 R N 5.008 125.243 120.500 -0.442 0.000 2.338 86 R HA 0.492 4.841 4.340 0.015 0.000 0.317 86 R C -1.327 174.722 176.300 -0.419 0.000 0.968 86 R CA -0.469 55.420 56.100 -0.352 0.000 0.849 86 R CB 1.058 31.272 30.300 -0.144 0.000 1.128 86 R HN 0.392 nan 8.270 nan 0.000 0.448 87 F N 2.627 122.584 119.950 0.012 0.000 2.411 87 F HA 0.325 4.854 4.527 0.004 0.000 0.355 87 F C 1.466 177.271 175.800 0.008 0.000 1.117 87 F CA -0.601 57.404 58.000 0.009 0.000 1.139 87 F CB 0.864 39.868 39.000 0.008 0.000 1.120 87 F HN 0.299 nan 8.300 nan 0.000 0.493 88 R N 2.230 122.817 120.500 0.145 0.000 2.123 88 R HA 0.249 4.598 4.340 0.015 0.000 0.209 88 R C 0.210 176.561 176.300 0.085 0.000 1.078 88 R CA 0.459 56.612 56.100 0.088 0.000 1.028 88 R CB 0.011 30.339 30.300 0.047 0.000 0.939 88 R HN 0.681 nan 8.270 nan 0.000 0.463 89 R N 0.035 120.591 120.500 0.093 0.000 2.690 89 R HA 0.450 4.800 4.340 0.015 0.000 0.269 89 R C -3.078 173.262 176.300 0.066 0.000 1.037 89 R CA -1.880 54.260 56.100 0.066 0.000 0.877 89 R CB 0.435 30.761 30.300 0.045 0.000 1.255 89 R HN -0.250 nan 8.270 nan 0.000 0.467 90 P HA -0.003 nan 4.420 nan 0.000 0.260 90 P C -0.800 176.524 177.300 0.040 0.000 1.172 90 P CA 0.327 63.445 63.100 0.029 0.000 0.760 90 P CB 0.555 32.260 31.700 0.008 0.000 0.773 91 A N 4.465 127.315 122.820 0.050 0.000 2.316 91 A HA 0.278 4.608 4.320 0.015 0.000 0.311 91 A C 0.132 177.741 177.584 0.041 0.000 1.339 91 A CA -0.328 51.740 52.037 0.053 0.000 0.960 91 A CB -0.140 18.904 19.000 0.073 0.000 1.152 91 A HN 0.408 nan 8.150 nan 0.000 0.547 92 K N 1.924 122.343 120.400 0.032 0.000 2.164 92 K HA 0.664 4.993 4.320 0.015 0.000 0.258 92 K C 0.674 177.290 176.600 0.026 0.000 0.951 92 K CA 0.247 56.549 56.287 0.026 0.000 0.844 92 K CB 1.789 34.300 32.500 0.018 0.000 1.099 92 K HN 1.295 nan 8.250 nan 0.000 0.435 93 G N 2.362 111.177 108.800 0.025 0.000 2.642 93 G HA2 -0.217 3.753 3.960 0.015 0.000 0.231 93 G HA3 -0.217 3.753 3.960 0.015 0.000 0.231 93 G C -1.108 173.808 174.900 0.027 0.000 1.338 93 G CA -0.694 44.420 45.100 0.023 0.000 0.883 93 G HN 0.610 nan 8.290 nan 0.000 0.570 94 D N 0.497 120.911 120.400 0.024 0.000 2.345 94 D HA 0.541 5.190 4.640 0.015 0.000 0.247 94 D C 0.685 177.001 176.300 0.027 0.000 1.108 94 D CA 0.140 54.155 54.000 0.025 0.000 0.894 94 D CB 0.863 41.676 40.800 0.021 0.000 1.203 94 D HN 0.444 nan 8.370 nan 0.000 0.430 95 I N 1.831 122.419 120.570 0.030 0.000 2.530 95 I HA 0.403 4.582 4.170 0.015 0.000 0.297 95 I C 0.539 176.670 176.117 0.023 0.000 1.011 95 I CA -0.625 60.693 61.300 0.030 0.000 1.107 95 I CB 1.544 39.567 38.000 0.039 0.000 1.285 95 I HN 0.136 nan 8.210 nan 0.000 0.436 96 R N 2.662 123.173 120.500 0.018 0.000 2.912 96 R HA 0.893 5.243 4.340 0.015 0.000 0.262 96 R C -1.390 174.912 176.300 0.004 0.000 1.057 96 R CA -0.996 55.111 56.100 0.010 0.000 0.981 96 R CB 3.084 33.392 30.300 0.013 0.000 1.201 96 R HN 0.392 nan 8.270 nan 0.000 0.484 97 V N 0.821 120.729 119.914 -0.010 0.000 3.048 97 V HA 0.376 4.506 4.120 0.015 0.000 0.303 97 V C -1.661 174.408 176.094 -0.042 0.000 1.214 97 V CA -0.481 61.808 62.300 -0.019 0.000 0.984 97 V CB 2.296 34.102 31.823 -0.028 0.000 1.054 97 V HN 0.934 nan 8.190 nan 0.000 0.430 98 E N 5.013 125.194 120.200 -0.032 0.000 2.343 98 E HA 0.908 5.268 4.350 0.015 0.000 0.270 98 E C -0.988 175.582 176.600 -0.049 0.000 0.895 98 E CA -0.959 55.394 56.400 -0.078 0.000 0.767 98 E CB 2.653 32.378 29.700 0.042 0.000 1.248 98 E HN 1.169 nan 8.360 nan 0.000 0.440 99 A N 1.931 124.680 122.820 -0.118 0.000 2.572 99 A HA 0.771 5.100 4.320 0.015 0.000 0.295 99 A C -1.114 176.464 177.584 -0.009 0.000 1.072 99 A CA -0.978 51.038 52.037 -0.035 0.000 0.691 99 A CB 1.664 20.636 19.000 -0.047 0.000 1.291 99 A HN 0.800 nan 8.150 nan 0.000 0.404 100 R N 0.563 121.098 120.500 0.060 0.000 2.799 100 R HA 0.882 5.231 4.340 0.015 0.000 0.270 100 R C -2.069 174.248 176.300 0.029 0.000 1.010 100 R CA -0.850 55.300 56.100 0.084 0.000 0.916 100 R CB 1.387 31.791 30.300 0.173 0.000 1.228 100 R HN 0.506 nan 8.270 nan 0.000 0.469 101 L N 2.243 123.460 121.223 -0.009 0.000 2.439 101 L HA 0.306 4.655 4.340 0.015 0.000 0.270 101 L C -0.672 176.167 176.870 -0.051 0.000 0.972 101 L CA -1.062 53.753 54.840 -0.042 0.000 0.836 101 L CB 2.222 44.208 42.059 -0.122 0.000 1.255 101 L HN 0.833 nan 8.230 nan 0.000 0.404 102 D N 2.574 122.956 120.400 -0.031 0.000 2.357 102 D HA 0.086 4.735 4.640 0.015 0.000 0.242 102 D C 0.952 177.218 176.300 -0.057 0.000 1.153 102 D CA -0.033 53.945 54.000 -0.036 0.000 0.918 102 D CB 1.899 42.688 40.800 -0.019 0.000 1.181 102 D HN 0.551 nan 8.370 nan 0.000 0.435 103 A N 1.501 124.286 122.820 -0.058 0.000 1.917 103 A HA -0.292 4.038 4.320 0.015 0.000 0.219 103 A C 2.093 179.650 177.584 -0.045 0.000 1.182 103 A CA 2.111 54.108 52.037 -0.066 0.000 0.633 103 A CB -0.878 18.090 19.000 -0.053 0.000 0.819 103 A HN 0.851 nan 8.150 nan 0.000 0.448 104 E N -0.982 119.203 120.200 -0.025 0.000 2.077 104 E HA -0.215 4.144 4.350 0.015 0.000 0.193 104 E C 2.258 178.858 176.600 -0.001 0.000 0.989 104 E CA 0.797 57.191 56.400 -0.009 0.000 0.800 104 E CB -0.061 29.636 29.700 -0.005 0.000 0.746 104 E HN 0.330 nan 8.360 nan 0.000 0.452 105 R N 0.442 120.940 120.500 -0.003 0.000 2.096 105 R HA -0.076 4.273 4.340 0.015 0.000 0.235 105 R C 2.368 178.687 176.300 0.032 0.000 1.127 105 R CA 0.857 56.965 56.100 0.013 0.000 0.968 105 R CB -0.623 29.685 30.300 0.013 0.000 0.861 105 R HN 0.384 nan 8.270 nan 0.000 0.440 106 I N 0.252 120.818 120.570 -0.007 0.000 2.226 106 I HA -0.295 3.885 4.170 0.015 0.000 0.245 106 I C 2.541 178.726 176.117 0.113 0.000 1.100 106 I CA 1.331 62.635 61.300 0.006 0.000 1.374 106 I CB -0.258 37.604 38.000 -0.230 0.000 1.057 106 I HN 0.123 nan 8.210 nan 0.000 0.413 107 R N 0.437 120.962 120.500 0.042 0.000 2.081 107 R HA -0.188 4.161 4.340 0.015 0.000 0.235 107 R C 2.355 178.688 176.300 0.055 0.000 1.131 107 R CA 1.468 57.601 56.100 0.055 0.000 0.960 107 R CB -0.332 29.986 30.300 0.029 0.000 0.856 107 R HN 0.515 nan 8.270 nan 0.000 0.436 108 Q N 0.468 120.291 119.800 0.038 0.000 2.050 108 Q HA -0.158 4.191 4.340 0.015 0.000 0.202 108 Q C 2.301 178.302 176.000 0.002 0.000 0.980 108 Q CA 1.340 57.156 55.803 0.021 0.000 0.840 108 Q CB -0.199 28.550 28.738 0.018 0.000 0.898 108 Q HN 0.337 nan 8.270 nan 0.000 0.424 109 L N 0.964 122.192 121.223 0.008 0.000 2.017 109 L HA -0.231 4.118 4.340 0.015 0.000 0.208 109 L C 2.588 179.319 176.870 -0.232 0.000 1.073 109 L CA 1.682 56.463 54.840 -0.098 0.000 0.745 109 L CB -0.645 41.356 42.059 -0.098 0.000 0.894 109 L HN 0.360 nan 8.230 nan 0.000 0.432 110 E N -1.016 119.120 120.200 -0.107 0.000 2.106 110 E HA -0.180 4.179 4.350 0.015 0.000 0.192 110 E C 1.894 178.474 176.600 -0.034 0.000 0.984 110 E CA 1.678 57.984 56.400 -0.156 0.000 0.806 110 E CB -0.535 29.261 29.700 0.160 0.000 0.750 110 E HN 0.336 nan 8.360 nan 0.000 0.458 111 T N 1.302 115.864 114.554 0.013 0.000 2.674 111 T HA -0.214 4.145 4.350 0.015 0.000 0.265 111 T C 1.806 176.513 174.700 0.012 0.000 1.039 111 T CA 1.677 63.800 62.100 0.037 0.000 1.150 111 T CB -0.232 68.656 68.868 0.033 0.000 0.864 111 T HN 0.385 nan 8.240 nan 0.000 0.427 112 E N 0.840 121.022 120.200 -0.029 0.000 2.077 112 E HA -0.106 4.254 4.350 0.015 0.000 0.193 112 E C 2.319 178.886 176.600 -0.056 0.000 0.989 112 E CA 1.017 57.395 56.400 -0.037 0.000 0.800 112 E CB -0.210 29.462 29.700 -0.047 0.000 0.746 112 E HN 0.456 nan 8.360 nan 0.000 0.452 113 A N 0.645 123.376 122.820 -0.148 0.000 1.930 113 A HA -0.033 4.297 4.320 0.015 0.000 0.217 113 A C 2.370 180.014 177.584 0.100 0.000 1.175 113 A CA 1.510 53.441 52.037 -0.177 0.000 0.627 113 A CB -0.954 17.651 19.000 -0.657 0.000 0.815 113 A HN 0.448 nan 8.150 nan 0.000 0.443 114 G N -0.421 108.482 108.800 0.172 0.000 2.394 114 G HA2 -0.145 3.825 3.960 0.015 0.000 0.215 114 G HA3 -0.145 3.825 3.960 0.015 0.000 0.215 114 G C 1.439 176.423 174.900 0.140 0.000 1.165 114 G CA 0.896 46.164 45.100 0.281 0.000 0.784 114 G HN 0.644 nan 8.290 nan 0.000 0.535 115 E N -0.068 120.183 120.200 0.084 0.000 2.170 115 E HA 0.042 4.401 4.350 0.015 0.000 0.191 115 E C 2.421 179.045 176.600 0.041 0.000 0.981 115 E CA 0.382 56.815 56.400 0.055 0.000 0.830 115 E CB 0.091 29.814 29.700 0.038 0.000 0.775 115 E HN 0.309 nan 8.360 nan 0.000 0.470 116 R N -0.929 119.589 120.500 0.031 0.000 2.365 116 R HA 0.172 4.521 4.340 0.015 0.000 0.223 116 R C 1.107 177.419 176.300 0.020 0.000 0.899 116 R CA 0.510 56.621 56.100 0.018 0.000 1.059 116 R CB 1.245 31.545 30.300 0.000 0.000 1.086 116 R HN 0.239 nan 8.270 nan 0.000 0.522 117 G N 2.091 110.915 108.800 0.041 0.000 2.241 117 G HA2 -0.332 3.638 3.960 0.015 0.000 0.244 117 G HA3 -0.332 3.638 3.960 0.015 0.000 0.244 117 G C -0.011 174.885 174.900 -0.006 0.000 0.998 117 G CA 0.586 45.714 45.100 0.047 0.000 0.621 117 G HN 0.395 nan 8.290 nan 0.000 0.519 118 K N -1.329 119.041 120.400 -0.050 0.000 2.568 118 K HA 0.819 5.149 4.320 0.015 0.000 0.273 118 K C -1.011 175.518 176.600 -0.117 0.000 0.951 118 K CA -0.462 55.757 56.287 -0.113 0.000 0.854 118 K CB 1.740 34.179 32.500 -0.101 0.000 1.424 118 K HN 1.578 nan 8.250 nan 0.000 0.427 119 A N 1.706 124.438 122.820 -0.147 0.000 2.517 119 A HA 0.475 4.804 4.320 0.015 0.000 0.297 119 A C -1.581 175.973 177.584 -0.049 0.000 1.050 119 A CA -0.837 51.138 52.037 -0.104 0.000 0.694 119 A CB 1.473 20.381 19.000 -0.152 0.000 1.277 119 A HN 0.753 nan 8.150 nan 0.000 0.400 120 E N 0.571 120.765 120.200 -0.011 0.000 2.242 120 E HA 0.597 4.956 4.350 0.015 0.000 0.275 120 E C -1.379 175.301 176.600 0.132 0.000 1.002 120 E CA -0.479 55.923 56.400 0.005 0.000 0.841 120 E CB 1.698 31.375 29.700 -0.038 0.000 1.109 120 E HN 0.656 nan 8.360 nan 0.000 0.394 121 Y N -1.406 118.910 120.300 0.026 0.000 2.504 121 Y HA 0.590 5.149 4.550 0.015 0.000 0.344 121 Y C -0.749 175.230 175.900 0.132 0.000 1.023 121 Y CA -1.167 56.971 58.100 0.063 0.000 1.020 121 Y CB 1.288 39.789 38.460 0.068 0.000 1.282 121 Y HN 0.431 nan 8.280 nan 0.000 0.454 122 S N 3.605 119.422 115.700 0.196 0.000 2.607 122 S HA 0.893 5.372 4.470 0.015 0.000 0.303 122 S C -1.331 173.387 174.600 0.197 0.000 1.086 122 S CA -0.882 57.397 58.200 0.131 0.000 0.995 122 S CB 1.905 65.133 63.200 0.046 0.000 1.084 122 S HN 0.795 nan 8.310 nan 0.000 0.507 123 L N 0.917 122.246 121.223 0.177 0.000 2.436 123 L HA 0.557 4.906 4.340 0.015 0.000 0.268 123 L C -0.773 176.142 176.870 0.075 0.000 0.974 123 L CA -0.471 54.459 54.840 0.149 0.000 0.826 123 L CB 2.301 44.479 42.059 0.198 0.000 1.291 123 L HN 0.774 nan 8.230 nan 0.000 0.406 124 E N 4.752 124.980 120.200 0.047 0.000 2.207 124 E HA 0.564 4.924 4.350 0.015 0.000 0.250 124 E C -1.277 175.330 176.600 0.011 0.000 0.890 124 E CA -0.346 56.063 56.400 0.015 0.000 0.749 124 E CB 1.843 31.549 29.700 0.010 0.000 1.193 124 E HN 0.382 nan 8.360 nan 0.000 0.423 125 L N 1.367 122.588 121.223 -0.003 0.000 2.303 125 L HA 0.521 4.870 4.340 0.015 0.000 0.266 125 L C -0.047 176.811 176.870 -0.020 0.000 1.011 125 L CA -1.119 53.717 54.840 -0.007 0.000 0.818 125 L CB 1.583 43.635 42.059 -0.011 0.000 1.326 125 L HN 0.306 nan 8.230 nan 0.000 0.435 126 Q N 1.401 121.194 119.800 -0.011 0.000 2.353 126 Q HA 0.578 4.928 4.340 0.015 0.000 0.268 126 Q C -1.595 174.400 176.000 -0.009 0.000 1.045 126 Q CA -0.946 54.849 55.803 -0.012 0.000 0.811 126 Q CB 2.976 31.713 28.738 -0.001 0.000 1.305 126 Q HN 0.283 nan 8.270 nan 0.000 0.447 127 L N 2.123 123.340 121.223 -0.010 0.000 2.295 127 L HA 0.503 4.852 4.340 0.015 0.000 0.285 127 L C 0.172 177.049 176.870 0.012 0.000 1.035 127 L CA -0.005 54.835 54.840 0.000 0.000 0.806 127 L CB 1.723 43.783 42.059 0.002 0.000 1.214 127 L HN 0.708 nan 8.230 nan 0.000 0.426 128 T N -1.802 112.761 114.554 0.016 0.000 2.907 128 T HA 0.746 5.105 4.350 0.015 0.000 0.292 128 T C -0.530 174.184 174.700 0.023 0.000 1.043 128 T CA -0.976 61.136 62.100 0.020 0.000 1.003 128 T CB 1.977 70.856 68.868 0.019 0.000 1.084 128 T HN 0.494 nan 8.240 nan 0.000 0.483 129 D N 0.340 120.755 120.400 0.024 0.000 2.506 129 D HA 0.243 4.893 4.640 0.015 0.000 0.272 129 D C 0.948 177.261 176.300 0.021 0.000 1.214 129 D CA -0.850 53.164 54.000 0.024 0.000 1.067 129 D CB 0.299 41.115 40.800 0.025 0.000 1.117 129 D HN 0.663 nan 8.370 nan 0.000 0.578 130 E N -1.388 118.824 120.200 0.020 0.000 2.331 130 E HA -0.156 4.204 4.350 0.015 0.000 0.199 130 E C 1.170 177.779 176.600 0.016 0.000 1.008 130 E CA 0.794 57.204 56.400 0.017 0.000 0.843 130 E CB 0.044 29.754 29.700 0.016 0.000 0.761 130 E HN 0.342 nan 8.360 nan 0.000 0.507 131 Q N -0.975 118.835 119.800 0.016 0.000 2.282 131 Q HA 0.107 4.456 4.340 0.015 0.000 0.206 131 Q C 1.096 177.105 176.000 0.014 0.000 0.878 131 Q CA 0.603 56.414 55.803 0.014 0.000 0.944 131 Q CB 1.471 30.216 28.738 0.013 0.000 1.100 131 Q HN 0.384 nan 8.270 nan 0.000 0.509 132 G N 1.222 110.032 108.800 0.016 0.000 2.159 132 G HA2 -0.212 3.757 3.960 0.015 0.000 0.256 132 G HA3 -0.212 3.757 3.960 0.015 0.000 0.256 132 G C -0.000 174.909 174.900 0.016 0.000 0.977 132 G CA -0.013 45.096 45.100 0.016 0.000 0.652 132 G HN 0.207 nan 8.290 nan 0.000 0.531 133 E N 0.120 120.330 120.200 0.017 0.000 2.360 133 E HA 0.371 4.731 4.350 0.015 0.000 0.269 133 E C 0.647 177.259 176.600 0.020 0.000 1.022 133 E CA -0.365 56.046 56.400 0.018 0.000 0.887 133 E CB 1.611 31.322 29.700 0.019 0.000 0.990 133 E HN 0.155 nan 8.360 nan 0.000 0.426 134 V N 4.538 124.462 119.914 0.018 0.000 2.405 134 V HA -0.031 4.099 4.120 0.015 0.000 0.264 134 V C 1.508 177.617 176.094 0.025 0.000 1.048 134 V CA -0.002 62.309 62.300 0.017 0.000 0.966 134 V CB 0.610 32.440 31.823 0.011 0.000 1.015 134 V HN 0.584 nan 8.190 nan 0.000 0.477 135 V N 2.390 122.324 119.914 0.032 0.000 3.174 135 V HA 0.657 4.786 4.120 0.015 0.000 0.254 135 V C 0.722 176.855 176.094 0.066 0.000 1.120 135 V CA 0.918 63.251 62.300 0.054 0.000 1.114 135 V CB -0.084 31.777 31.823 0.064 0.000 0.756 135 V HN 0.895 nan 8.190 nan 0.000 0.467 136 A N -0.464 122.370 122.820 0.023 0.000 2.608 136 A HA 0.780 5.109 4.320 0.015 0.000 0.292 136 A C -1.175 176.368 177.584 -0.068 0.000 1.066 136 A CA -0.685 51.331 52.037 -0.036 0.000 0.676 136 A CB 1.426 20.395 19.000 -0.050 0.000 1.277 136 A HN 0.388 nan 8.150 nan 0.000 0.413 137 E N 0.466 120.596 120.200 -0.116 0.000 2.292 137 E HA 0.602 4.961 4.350 0.015 0.000 0.272 137 E C -0.826 175.697 176.600 -0.129 0.000 0.881 137 E CA -0.639 55.706 56.400 -0.093 0.000 0.754 137 E CB 2.300 31.963 29.700 -0.062 0.000 1.201 137 E HN 0.815 nan 8.360 nan 0.000 0.425 138 S N 0.671 116.309 115.700 -0.104 0.000 2.600 138 S HA 0.898 5.377 4.470 0.015 0.000 0.300 138 S C -0.832 173.724 174.600 -0.074 0.000 1.087 138 S CA -0.882 57.250 58.200 -0.112 0.000 0.965 138 S CB 2.054 65.172 63.200 -0.136 0.000 1.089 138 S HN 0.540 nan 8.310 nan 0.000 0.496 139 A N 0.551 123.325 122.820 -0.077 0.000 2.375 139 A HA 0.905 5.234 4.320 0.015 0.000 0.295 139 A C -0.432 177.098 177.584 -0.090 0.000 1.066 139 A CA -0.453 51.549 52.037 -0.059 0.000 0.722 139 A CB 0.983 19.952 19.000 -0.052 0.000 1.206 139 A HN 1.806 nan 8.150 nan 0.000 0.435 140 A N 1.513 124.276 122.820 -0.095 0.000 2.498 140 A HA 0.794 5.123 4.320 0.015 0.000 0.298 140 A C -1.632 175.778 177.584 -0.289 0.000 1.075 140 A CA -0.485 51.409 52.037 -0.237 0.000 0.714 140 A CB 1.453 20.248 19.000 -0.342 0.000 1.299 140 A HN 1.740 nan 8.150 nan 0.000 0.407 141 L N 1.547 122.508 121.223 -0.436 0.000 2.325 141 L HA 0.774 5.123 4.340 0.015 0.000 0.281 141 L C -1.611 174.887 176.870 -0.620 0.000 1.004 141 L CA -0.245 54.372 54.840 -0.372 0.000 0.823 141 L CB 0.715 42.637 42.059 -0.229 0.000 1.236 141 L HN 0.648 nan 8.230 nan 0.000 0.415 142 Y N 2.577 122.601 120.300 -0.459 0.000 2.587 142 Y HA 0.660 5.218 4.550 0.014 0.000 0.337 142 Y C -0.145 175.423 175.900 -0.554 0.000 1.065 142 Y CA -0.598 57.138 58.100 -0.608 0.000 1.126 142 Y CB 1.753 39.538 38.460 -1.125 0.000 1.279 142 Y HN 0.502 nan 8.280 nan 0.000 0.489 143 Q N 1.559 121.227 119.800 -0.220 0.000 2.337 143 Q HA 0.478 4.828 4.340 0.015 0.000 0.270 143 Q C -1.957 173.948 176.000 -0.159 0.000 1.043 143 Q CA -1.125 54.575 55.803 -0.171 0.000 0.794 143 Q CB 2.237 30.879 28.738 -0.160 0.000 1.281 143 Q HN 0.628 nan 8.270 nan 0.000 0.446 144 L N 4.033 125.172 121.223 -0.140 0.000 2.264 144 L HA 0.504 4.854 4.340 0.015 0.000 0.289 144 L C -1.156 175.477 176.870 -0.394 0.000 1.044 144 L CA 0.286 54.950 54.840 -0.294 0.000 0.807 144 L CB 0.811 42.571 42.059 -0.498 0.000 1.192 144 L HN 0.566 nan 8.230 nan 0.000 0.425 145 R N 2.653 122.836 120.500 -0.528 0.000 2.740 145 R HA 0.647 4.996 4.340 0.015 0.000 0.282 145 R C -0.533 175.617 176.300 -0.250 0.000 0.969 145 R CA -0.711 55.093 56.100 -0.493 0.000 0.918 145 R CB 1.882 31.697 30.300 -0.809 0.000 1.175 145 R HN 0.753 nan 8.270 nan 0.000 0.464 146 S N 0.836 116.571 115.700 0.058 0.000 2.616 146 S HA 0.288 4.767 4.470 0.015 0.000 0.277 146 S C -0.011 174.650 174.600 0.102 0.000 1.234 146 S CA -0.877 57.420 58.200 0.162 0.000 1.028 146 S CB 0.900 64.213 63.200 0.189 0.000 0.988 146 S HN 0.468 nan 8.310 nan 0.000 0.522 147 H N 1.013 120.218 119.070 0.225 0.000 2.764 147 H HA 0.411 4.976 4.556 0.016 0.000 0.341 147 H C 0.781 176.184 175.328 0.125 0.000 1.072 147 H CA 0.434 56.619 56.048 0.228 0.000 1.444 147 H CB 0.872 30.714 29.762 0.133 0.000 1.458 147 H HN 0.901 nan 8.280 nan 0.000 0.572 148 A N 3.979 126.936 122.820 0.229 0.000 2.304 148 A HA 0.241 4.570 4.320 0.015 0.000 0.271 148 A C 0.726 178.373 177.584 0.105 0.000 1.091 148 A CA -0.567 51.551 52.037 0.135 0.000 0.812 148 A CB 0.416 19.480 19.000 0.108 0.000 1.056 148 A HN 0.805 nan 8.150 nan 0.000 0.489 149 R N 1.228 121.770 120.500 0.069 0.000 2.401 149 R HA 0.269 4.618 4.340 0.015 0.000 0.299 149 R C -2.503 173.819 176.300 0.037 0.000 1.064 149 R CA -1.313 54.815 56.100 0.046 0.000 1.000 149 R CB 0.094 30.414 30.300 0.034 0.000 0.973 149 R HN 0.402 nan 8.270 nan 0.000 0.438 150 P HA 0.024 nan 4.420 nan 0.000 0.264 150 P C 0.182 177.491 177.300 0.015 0.000 1.193 150 P CA 0.986 64.096 63.100 0.017 0.000 0.763 150 P CB 0.850 32.553 31.700 0.005 0.000 0.810 151 G N 1.744 110.553 108.800 0.015 0.000 2.199 151 G HA2 -0.245 3.724 3.960 0.015 0.000 0.254 151 G HA3 -0.245 3.724 3.960 0.015 0.000 0.254 151 G C 0.491 175.400 174.900 0.015 0.000 0.982 151 G CA 0.327 45.434 45.100 0.013 0.000 0.632 151 G HN 0.788 nan 8.290 nan 0.000 0.529 152 S N 0.000 115.712 115.700 0.020 0.000 2.498 152 S HA 0.000 4.479 4.470 0.015 0.000 0.327 152 S CA 0.000 58.213 58.200 0.022 0.000 1.107 152 S CB 0.000 63.216 63.200 0.027 0.000 0.593 152 S HN 0.000 nan 8.310 nan 0.000 0.517