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 1ye1_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVAPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 H N 2.014 121.057 119.070 -0.046 0.000 2.452 2 H HA 0.577 5.133 4.556 0.001 0.000 0.240 2 H C -1.439 173.862 175.328 -0.046 0.000 1.498 2 H CA -0.044 55.980 56.048 -0.039 0.000 1.142 2 H CB 0.211 29.955 29.762 -0.030 0.000 1.599 2 H HN 0.386 nan 8.280 nan 0.000 0.527 3 L N 1.676 122.751 121.223 -0.246 0.000 2.322 3 L HA 0.246 4.587 4.340 0.001 0.000 0.279 3 L C 0.606 177.291 176.870 -0.308 0.000 1.036 3 L CA -0.645 54.042 54.840 -0.256 0.000 0.807 3 L CB 1.934 43.889 42.059 -0.173 0.000 1.226 3 L HN 0.264 nan 8.230 nan 0.000 0.433 4 T N 3.091 117.480 114.554 -0.275 0.000 2.897 4 T HA 0.130 4.480 4.350 0.001 0.000 0.294 4 T C -1.725 172.892 174.700 -0.138 0.000 1.004 4 T CA -1.061 60.916 62.100 -0.205 0.000 1.106 4 T CB 1.414 70.188 68.868 -0.157 0.000 0.949 4 T HN 0.398 nan 8.240 nan 0.000 0.520 5 P HA -0.158 nan 4.420 nan 0.000 0.216 5 P C 1.169 178.425 177.300 -0.073 0.000 1.154 5 P CA 1.158 64.210 63.100 -0.081 0.000 0.865 5 P CB 0.197 31.861 31.700 -0.061 0.000 0.789 6 E N -0.416 119.742 120.200 -0.070 0.000 2.110 6 E HA -0.170 4.180 4.350 0.001 0.000 0.193 6 E C 1.951 178.510 176.600 -0.067 0.000 0.988 6 E CA 1.159 57.524 56.400 -0.058 0.000 0.804 6 E CB -0.782 28.888 29.700 -0.050 0.000 0.745 6 E HN 0.444 nan 8.360 nan 0.000 0.458 7 E N 0.586 120.731 120.200 -0.091 0.000 2.107 7 E HA -0.090 4.260 4.350 0.001 0.000 0.191 7 E C 1.873 178.397 176.600 -0.125 0.000 0.982 7 E CA 0.664 57.000 56.400 -0.108 0.000 0.809 7 E CB -0.001 29.622 29.700 -0.128 0.000 0.756 7 E HN 0.185 nan 8.360 nan 0.000 0.459 8 K N 0.772 121.098 120.400 -0.123 0.000 2.026 8 K HA -0.137 4.184 4.320 0.001 0.000 0.208 8 K C 2.469 179.014 176.600 -0.092 0.000 1.048 8 K CA 1.447 57.660 56.287 -0.123 0.000 0.929 8 K CB -0.374 32.062 32.500 -0.108 0.000 0.713 8 K HN 0.010 nan 8.250 nan 0.000 0.439 9 S N 1.088 116.749 115.700 -0.065 0.000 2.383 9 S HA -0.151 4.319 4.470 0.001 0.000 0.229 9 S C 2.206 176.796 174.600 -0.015 0.000 1.030 9 S CA 1.264 59.443 58.200 -0.034 0.000 1.002 9 S CB -0.155 63.029 63.200 -0.027 0.000 0.829 9 S HN 0.330 nan 8.310 nan 0.000 0.467 10 A N 0.933 123.737 122.820 -0.026 0.000 1.898 10 A HA 0.102 4.422 4.320 0.001 0.000 0.216 10 A C 2.394 180.013 177.584 0.059 0.000 1.181 10 A CA 1.566 53.609 52.037 0.010 0.000 0.620 10 A CB -1.056 17.941 19.000 -0.005 0.000 0.819 10 A HN 0.474 nan 8.150 nan 0.000 0.442 11 V N -0.684 119.197 119.914 -0.055 0.000 2.223 11 V HA -0.256 3.865 4.120 0.001 0.000 0.244 11 V C 2.711 178.879 176.094 0.124 0.000 1.045 11 V CA 2.578 64.772 62.300 -0.176 0.000 1.000 11 V CB -1.364 30.182 31.823 -0.462 0.000 0.635 11 V HN 0.572 nan 8.190 nan 0.000 0.445 12 T N 0.101 114.680 114.554 0.042 0.000 2.653 12 T HA -0.277 4.074 4.350 0.001 0.000 0.268 12 T C 1.887 176.690 174.700 0.171 0.000 1.035 12 T CA 2.087 64.246 62.100 0.097 0.000 1.154 12 T CB -0.434 68.443 68.868 0.015 0.000 0.862 12 T HN 0.588 nan 8.240 nan 0.000 0.441 13 A N 0.766 123.658 122.820 0.120 0.000 2.014 13 A HA 0.111 4.432 4.320 0.001 0.000 0.218 13 A C 2.193 179.840 177.584 0.105 0.000 1.163 13 A CA 0.799 52.897 52.037 0.101 0.000 0.652 13 A CB -0.440 18.596 19.000 0.060 0.000 0.808 13 A HN 0.461 nan 8.150 nan 0.000 0.449 14 L N -1.533 119.777 121.223 0.146 0.000 2.162 14 L HA -0.011 4.330 4.340 0.001 0.000 0.205 14 L C 2.044 178.946 176.870 0.053 0.000 1.086 14 L CA 1.304 56.127 54.840 -0.028 0.000 0.778 14 L CB -1.062 40.975 42.059 -0.036 0.000 0.928 14 L HN 0.742 nan 8.230 nan 0.000 0.446 15 W N 1.300 122.654 121.300 0.091 0.000 2.338 15 W HA -0.218 4.443 4.660 0.001 0.000 0.304 15 W C 1.961 178.545 176.519 0.108 0.000 1.212 15 W CA 1.577 59.007 57.345 0.142 0.000 1.264 15 W CB -0.299 29.277 29.460 0.194 0.000 1.142 15 W HN 0.356 nan 8.180 nan 0.000 0.512 16 G N 0.655 109.562 108.800 0.180 0.000 2.503 16 G HA2 -0.316 3.645 3.960 0.001 0.000 0.221 16 G HA3 -0.316 3.645 3.960 0.001 0.000 0.221 16 G C 1.442 176.353 174.900 0.018 0.000 1.131 16 G CA 1.001 46.154 45.100 0.088 0.000 0.756 16 G HN 0.277 nan 8.290 nan 0.000 0.572 17 K N -0.273 120.149 120.400 0.037 0.000 2.444 17 K HA 0.241 4.562 4.320 0.001 0.000 0.193 17 K C -0.010 176.653 176.600 0.105 0.000 1.024 17 K CA -0.357 55.999 56.287 0.116 0.000 1.077 17 K CB 0.802 33.480 32.500 0.296 0.000 0.833 17 K HN 0.148 nan 8.250 nan 0.000 0.517 18 V N 2.439 122.273 119.914 -0.132 0.000 2.546 18 V HA 0.040 4.161 4.120 0.001 0.000 0.284 18 V C 0.202 176.127 176.094 -0.282 0.000 1.050 18 V CA -0.887 61.237 62.300 -0.292 0.000 0.981 18 V CB 1.263 32.563 31.823 -0.872 0.000 0.990 18 V HN 0.227 nan 8.190 nan 0.000 0.474 19 N N 4.210 122.782 118.700 -0.213 0.000 2.602 19 N HA 0.113 4.854 4.740 0.001 0.000 0.238 19 N C 0.745 176.148 175.510 -0.178 0.000 1.084 19 N CA -0.040 52.917 53.050 -0.154 0.000 0.952 19 N CB 1.461 39.887 38.487 -0.101 0.000 1.244 19 N HN 0.407 nan 8.380 nan 0.000 0.512 20 V N 2.823 122.639 119.914 -0.165 0.000 2.568 20 V HA -0.233 3.888 4.120 0.001 0.000 0.253 20 V C 1.275 177.336 176.094 -0.056 0.000 1.072 20 V CA 1.653 63.893 62.300 -0.100 0.000 1.084 20 V CB -0.347 31.476 31.823 -0.000 0.000 0.676 20 V HN 0.536 nan 8.190 nan 0.000 0.469 21 D N -0.108 120.262 120.400 -0.049 0.000 2.084 21 D HA -0.139 4.502 4.640 0.001 0.000 0.194 21 D C 2.278 178.556 176.300 -0.038 0.000 0.990 21 D CA 1.377 55.359 54.000 -0.030 0.000 0.826 21 D CB -0.148 40.638 40.800 -0.023 0.000 0.971 21 D HN 0.523 nan 8.370 nan 0.000 0.453 22 E N 0.061 120.231 120.200 -0.050 0.000 2.046 22 E HA -0.075 4.276 4.350 0.001 0.000 0.190 22 E C 2.251 178.816 176.600 -0.059 0.000 0.982 22 E CA 0.559 56.938 56.400 -0.034 0.000 0.800 22 E CB 0.086 29.779 29.700 -0.013 0.000 0.756 22 E HN 0.074 nan 8.360 nan 0.000 0.449 23 V N 0.980 120.809 119.914 -0.142 0.000 2.427 23 V HA -0.162 3.959 4.120 0.001 0.000 0.248 23 V C 2.317 178.335 176.094 -0.126 0.000 1.051 23 V CA 1.892 64.059 62.300 -0.221 0.000 1.048 23 V CB -0.831 30.788 31.823 -0.341 0.000 0.666 23 V HN 0.381 nan 8.190 nan 0.000 0.456 24 G N 0.141 108.893 108.800 -0.081 0.000 2.402 24 G HA2 -0.123 3.837 3.960 0.001 0.000 0.216 24 G HA3 -0.123 3.837 3.960 0.001 0.000 0.216 24 G C 1.616 176.486 174.900 -0.050 0.000 1.162 24 G CA 0.891 45.958 45.100 -0.054 0.000 0.777 24 G HN 0.567 nan 8.290 nan 0.000 0.539 25 G N 0.067 108.845 108.800 -0.037 0.000 2.402 25 G HA2 -0.097 3.864 3.960 0.001 0.000 0.216 25 G HA3 -0.097 3.864 3.960 0.001 0.000 0.216 25 G C 1.563 176.450 174.900 -0.022 0.000 1.162 25 G CA 0.998 46.084 45.100 -0.023 0.000 0.777 25 G HN 0.478 nan 8.290 nan 0.000 0.539 26 E N 0.235 120.424 120.200 -0.018 0.000 2.072 26 E HA -0.023 4.328 4.350 0.001 0.000 0.191 26 E C 2.898 179.481 176.600 -0.027 0.000 0.985 26 E CA 0.707 57.107 56.400 -0.001 0.000 0.801 26 E CB -0.094 29.641 29.700 0.058 0.000 0.750 26 E HN 0.352 nan 8.360 nan 0.000 0.452 27 A N 1.035 123.823 122.820 -0.054 0.000 1.858 27 A HA -0.181 4.139 4.320 0.001 0.000 0.216 27 A C 2.127 179.676 177.584 -0.059 0.000 1.190 27 A CA 1.114 53.110 52.037 -0.068 0.000 0.617 27 A CB -0.658 18.284 19.000 -0.097 0.000 0.827 27 A HN 0.289 nan 8.150 nan 0.000 0.443 28 L N -0.153 121.035 121.223 -0.059 0.000 2.046 28 L HA -0.009 4.331 4.340 0.001 0.000 0.208 28 L C 2.461 179.292 176.870 -0.065 0.000 1.077 28 L CA 2.098 56.901 54.840 -0.061 0.000 0.747 28 L CB -0.728 41.289 42.059 -0.070 0.000 0.896 28 L HN 0.340 nan 8.230 nan 0.000 0.432 29 G N -1.212 107.559 108.800 -0.049 0.000 2.402 29 G HA2 -0.234 3.726 3.960 0.001 0.000 0.216 29 G HA3 -0.234 3.726 3.960 0.001 0.000 0.216 29 G C 1.758 176.631 174.900 -0.046 0.000 1.162 29 G CA 0.626 45.701 45.100 -0.040 0.000 0.777 29 G HN 0.310 nan 8.290 nan 0.000 0.539 30 R N -0.643 119.829 120.500 -0.047 0.000 2.081 30 R HA -0.013 4.328 4.340 0.001 0.000 0.235 30 R C 2.497 178.754 176.300 -0.073 0.000 1.131 30 R CA 1.148 57.214 56.100 -0.057 0.000 0.960 30 R CB -0.505 29.761 30.300 -0.057 0.000 0.856 30 R HN 0.365 nan 8.270 nan 0.000 0.436 31 L N 1.133 122.312 121.223 -0.073 0.000 1.990 31 L HA -0.208 4.132 4.340 0.001 0.000 0.213 31 L C 1.902 178.699 176.870 -0.122 0.000 1.072 31 L CA 1.778 56.562 54.840 -0.093 0.000 0.755 31 L CB -0.378 41.648 42.059 -0.056 0.000 0.889 31 L HN 0.185 nan 8.230 nan 0.000 0.432 32 L N -1.570 119.605 121.223 -0.080 0.000 2.265 32 L HA -0.177 4.164 4.340 0.001 0.000 0.215 32 L C 2.178 179.000 176.870 -0.080 0.000 1.117 32 L CA 0.773 55.575 54.840 -0.063 0.000 0.782 32 L CB -0.570 41.471 42.059 -0.031 0.000 0.914 32 L HN 0.241 nan 8.230 nan 0.000 0.441 33 V N -1.635 118.230 119.914 -0.082 0.000 2.672 33 V HA -0.077 4.044 4.120 0.001 0.000 0.242 33 V C 2.249 178.291 176.094 -0.088 0.000 1.059 33 V CA 0.576 62.836 62.300 -0.067 0.000 1.081 33 V CB 0.697 32.492 31.823 -0.047 0.000 0.752 33 V HN 0.087 nan 8.190 nan 0.000 0.472 34 V N 0.385 120.230 119.914 -0.114 0.000 2.283 34 V HA 0.051 4.171 4.120 0.001 0.000 0.243 34 V C 1.465 177.434 176.094 -0.209 0.000 1.039 34 V CA 1.647 63.878 62.300 -0.116 0.000 1.016 34 V CB -0.525 31.241 31.823 -0.096 0.000 0.650 34 V HN 0.483 nan 8.190 nan 0.000 0.449 35 A N 0.501 123.076 122.820 -0.408 0.000 2.937 35 A HA 0.519 4.839 4.320 0.001 0.000 0.338 35 A C -1.290 175.773 177.584 -0.868 0.000 1.273 35 A CA -1.173 50.255 52.037 -1.014 0.000 0.937 35 A CB 0.131 18.375 19.000 -1.259 0.000 1.133 35 A HN 0.332 nan 8.150 nan 0.000 0.491 36 P HA -0.220 nan 4.420 nan 0.000 0.218 36 P C 1.132 178.399 177.300 -0.054 0.000 1.146 36 P CA 1.585 64.610 63.100 -0.126 0.000 0.820 36 P CB -0.243 31.478 31.700 0.034 0.000 0.778 37 W N 0.566 121.877 121.300 0.018 0.000 2.699 37 W HA -0.009 4.652 4.660 0.001 0.000 0.249 37 W C 1.385 177.904 176.519 0.000 0.000 1.280 37 W CA 1.291 58.629 57.345 -0.011 0.000 1.345 37 W CB -2.307 27.140 29.460 -0.022 0.000 1.128 37 W HN -0.068 nan 8.180 nan 0.000 0.642 38 T N -1.730 112.698 114.554 -0.210 0.000 3.113 38 T HA -0.090 4.261 4.350 0.001 0.000 0.263 38 T C 1.416 176.234 174.700 0.196 0.000 1.143 38 T CA 1.090 63.239 62.100 0.080 0.000 1.090 38 T CB -0.431 68.459 68.868 0.037 0.000 0.922 38 T HN 0.451 nan 8.240 nan 0.000 0.521 39 Q N 1.058 120.907 119.800 0.082 0.000 2.436 39 Q HA -0.018 4.323 4.340 0.001 0.000 0.209 39 Q C 2.501 178.470 176.000 -0.053 0.000 0.965 39 Q CA 0.629 56.499 55.803 0.111 0.000 0.910 39 Q CB -0.257 28.518 28.738 0.062 0.000 0.980 39 Q HN 0.724 nan 8.270 nan 0.000 0.491 40 R N 0.057 120.423 120.500 -0.224 0.000 2.200 40 R HA -0.132 4.209 4.340 0.001 0.000 0.234 40 R C 0.854 176.799 176.300 -0.592 0.000 1.127 40 R CA 1.358 57.203 56.100 -0.425 0.000 0.989 40 R CB -0.316 29.618 30.300 -0.609 0.000 0.869 40 R HN 0.232 nan 8.270 nan 0.000 0.459 41 F N -0.312 119.367 119.950 -0.451 0.000 2.749 41 F HA 0.276 4.804 4.527 0.001 0.000 0.300 41 F C 0.399 175.561 175.800 -1.063 0.000 1.103 41 F CA -0.120 57.398 58.000 -0.804 0.000 1.342 41 F CB 0.376 38.712 39.000 -1.108 0.000 1.098 41 F HN -0.142 nan 8.300 nan 0.000 0.586 42 F N 0.097 119.912 119.950 -0.225 0.000 2.739 42 F HA 0.294 4.822 4.527 0.001 0.000 0.345 42 F C 1.193 176.818 175.800 -0.292 0.000 1.373 42 F CA -0.459 57.174 58.000 -0.611 0.000 1.160 42 F CB 0.072 38.561 39.000 -0.850 0.000 1.137 42 F HN -0.123 nan 8.300 nan 0.000 0.524 43 E N 0.061 120.239 120.200 -0.038 0.000 2.158 43 E HA -0.108 4.243 4.350 0.001 0.000 0.191 43 E C 2.163 178.836 176.600 0.122 0.000 0.982 43 E CA 1.172 57.592 56.400 0.034 0.000 0.823 43 E CB -0.021 29.678 29.700 -0.001 0.000 0.766 43 E HN 0.443 nan 8.360 nan 0.000 0.468 44 S N -0.128 115.681 115.700 0.182 0.000 2.555 44 S HA 0.023 4.494 4.470 0.001 0.000 0.230 44 S C 1.727 176.578 174.600 0.419 0.000 0.978 44 S CA 0.149 58.508 58.200 0.264 0.000 0.934 44 S CB -0.657 62.696 63.200 0.254 0.000 0.766 44 S HN 0.192 nan 8.310 nan 0.000 0.533 45 F N 2.013 122.018 119.950 0.092 0.000 2.512 45 F HA 0.330 4.858 4.527 0.001 0.000 0.296 45 F C 1.948 177.777 175.800 0.049 0.000 1.110 45 F CA 0.123 58.167 58.000 0.073 0.000 1.446 45 F CB 0.088 39.140 39.000 0.086 0.000 1.092 45 F HN 0.601 nan 8.300 nan 0.000 0.554 46 G N 0.577 109.517 108.800 0.233 0.000 2.250 46 G HA2 -0.174 3.787 3.960 0.001 0.000 0.196 46 G HA3 -0.174 3.787 3.960 0.001 0.000 0.196 46 G C -1.726 173.238 174.900 0.108 0.000 1.308 46 G CA -0.435 44.744 45.100 0.132 0.000 1.207 46 G HN 0.201 nan 8.290 nan 0.000 0.505 47 D N 0.441 120.889 120.400 0.080 0.000 2.280 47 D HA 0.564 5.205 4.640 0.001 0.000 0.243 47 D C 0.808 177.145 176.300 0.062 0.000 1.129 47 D CA -0.530 53.506 54.000 0.060 0.000 0.848 47 D CB 0.744 41.570 40.800 0.042 0.000 1.107 47 D HN 0.526 nan 8.370 nan 0.000 0.471 48 L N 3.046 124.304 121.223 0.057 0.000 3.218 48 L HA 0.247 4.588 4.340 0.001 0.000 0.279 48 L C 1.247 178.136 176.870 0.033 0.000 1.287 48 L CA -0.396 54.473 54.840 0.049 0.000 1.024 48 L CB 0.391 42.487 42.059 0.063 0.000 1.409 48 L HN 0.335 nan 8.230 nan 0.000 0.580 49 S N -0.342 115.376 115.700 0.030 0.000 2.447 49 S HA -0.026 4.445 4.470 0.001 0.000 0.233 49 S C 1.034 175.644 174.600 0.018 0.000 1.006 49 S CA 1.187 59.401 58.200 0.023 0.000 0.957 49 S CB -0.213 63.000 63.200 0.022 0.000 0.773 49 S HN 0.693 nan 8.310 nan 0.000 0.507 50 T N -2.709 111.855 114.554 0.016 0.000 2.868 50 T HA 0.435 4.786 4.350 0.001 0.000 0.306 50 T C -2.858 171.846 174.700 0.006 0.000 1.224 50 T CA -1.847 60.259 62.100 0.010 0.000 1.012 50 T CB 1.731 70.604 68.868 0.009 0.000 1.221 50 T HN -0.326 nan 8.240 nan 0.000 0.499 51 P HA -0.169 nan 4.420 nan 0.000 0.214 51 P C 1.186 178.485 177.300 -0.003 0.000 1.169 51 P CA 1.615 64.711 63.100 -0.006 0.000 0.908 51 P CB -0.053 31.641 31.700 -0.010 0.000 0.791 52 D N -0.195 120.205 120.400 -0.001 0.000 2.126 52 D HA -0.213 4.427 4.640 0.001 0.000 0.190 52 D C 1.919 178.223 176.300 0.006 0.000 1.001 52 D CA 1.872 55.873 54.000 0.001 0.000 0.841 52 D CB -1.007 39.793 40.800 0.001 0.000 0.949 52 D HN 0.152 nan 8.370 nan 0.000 0.446 53 A N 0.815 123.641 122.820 0.010 0.000 2.019 53 A HA -0.062 4.258 4.320 0.001 0.000 0.219 53 A C 2.578 180.176 177.584 0.024 0.000 1.164 53 A CA 1.013 53.061 52.037 0.018 0.000 0.644 53 A CB -0.471 18.542 19.000 0.022 0.000 0.805 53 A HN 0.177 nan 8.150 nan 0.000 0.449 54 V N -0.446 119.478 119.914 0.018 0.000 2.379 54 V HA -0.164 3.957 4.120 0.001 0.000 0.243 54 V C 2.525 178.627 176.094 0.014 0.000 1.035 54 V CA 1.604 63.916 62.300 0.021 0.000 1.035 54 V CB -0.543 31.284 31.823 0.008 0.000 0.673 54 V HN 0.462 nan 8.190 nan 0.000 0.457 55 M N 0.715 120.317 119.600 0.004 0.000 2.279 55 M HA -0.054 4.427 4.480 0.001 0.000 0.264 55 M C 2.134 178.436 176.300 0.003 0.000 1.062 55 M CA 1.873 57.173 55.300 0.000 0.000 1.099 55 M CB -1.712 30.886 32.600 -0.004 0.000 1.394 55 M HN 0.434 nan 8.290 nan 0.000 0.426 56 G N -0.097 108.707 108.800 0.006 0.000 2.492 56 G HA2 -0.112 3.849 3.960 0.001 0.000 0.214 56 G HA3 -0.112 3.849 3.960 0.001 0.000 0.214 56 G C 0.823 175.728 174.900 0.007 0.000 1.147 56 G CA -0.201 44.901 45.100 0.005 0.000 0.809 56 G HN 0.435 nan 8.290 nan 0.000 0.533 57 N N 1.845 120.556 118.700 0.018 0.000 2.417 57 N HA 0.037 4.777 4.740 0.001 0.000 0.272 57 N C -0.998 174.515 175.510 0.005 0.000 1.304 57 N CA -1.250 51.814 53.050 0.023 0.000 0.906 57 N CB 1.785 40.306 38.487 0.058 0.000 1.135 57 N HN 0.054 nan 8.380 nan 0.000 0.483 58 P HA -0.145 nan 4.420 nan 0.000 0.218 58 P C 0.858 178.112 177.300 -0.077 0.000 1.149 58 P CA 1.220 64.297 63.100 -0.038 0.000 0.817 58 P CB 0.445 32.121 31.700 -0.041 0.000 0.785 59 K N -0.263 120.057 120.400 -0.134 0.000 2.097 59 K HA -0.057 4.264 4.320 0.001 0.000 0.206 59 K C 2.144 178.589 176.600 -0.260 0.000 1.049 59 K CA 0.990 57.062 56.287 -0.359 0.000 0.933 59 K CB -0.559 31.544 32.500 -0.663 0.000 0.717 59 K HN 0.007 nan 8.250 nan 0.000 0.442 60 V N 1.478 121.400 119.914 0.014 0.000 2.270 60 V HA -0.260 3.861 4.120 0.001 0.000 0.245 60 V C 1.969 178.104 176.094 0.069 0.000 1.043 60 V CA 1.774 64.162 62.300 0.147 0.000 1.014 60 V CB -0.280 31.607 31.823 0.106 0.000 0.645 60 V HN 0.255 nan 8.190 nan 0.000 0.447 61 K N 0.401 120.813 120.400 0.020 0.000 2.097 61 K HA -0.102 4.219 4.320 0.001 0.000 0.206 61 K C 2.141 178.745 176.600 0.007 0.000 1.049 61 K CA 1.580 57.870 56.287 0.004 0.000 0.933 61 K CB -0.514 31.982 32.500 -0.007 0.000 0.717 61 K HN 0.488 nan 8.250 nan 0.000 0.442 62 A N -0.035 122.786 122.820 0.002 0.000 2.016 62 A HA -0.144 4.177 4.320 0.001 0.000 0.217 62 A C 1.912 179.534 177.584 0.064 0.000 1.162 62 A CA 1.433 53.475 52.037 0.008 0.000 0.662 62 A CB -0.544 18.438 19.000 -0.029 0.000 0.812 62 A HN 0.361 nan 8.150 nan 0.000 0.450 63 H N -0.217 118.853 119.070 -0.000 0.000 2.395 63 H HA 0.059 4.616 4.556 0.001 0.000 0.299 63 H C 2.140 177.507 175.328 0.065 0.000 1.070 63 H CA 1.519 57.617 56.048 0.083 0.000 1.356 63 H CB -0.521 29.375 29.762 0.225 0.000 1.401 63 H HN 0.308 nan 8.280 nan 0.000 0.524 64 G N 0.655 109.434 108.800 -0.036 0.000 2.440 64 G HA2 -0.294 3.667 3.960 0.001 0.000 0.218 64 G HA3 -0.294 3.667 3.960 0.001 0.000 0.218 64 G C 1.741 176.604 174.900 -0.062 0.000 1.154 64 G CA 0.738 45.790 45.100 -0.080 0.000 0.767 64 G HN 0.373 nan 8.290 nan 0.000 0.552 65 K N 0.452 120.837 120.400 -0.025 0.000 2.155 65 K HA -0.021 4.300 4.320 0.001 0.000 0.203 65 K C 2.406 179.016 176.600 0.018 0.000 1.052 65 K CA 1.217 57.506 56.287 0.002 0.000 0.948 65 K CB -0.126 32.379 32.500 0.010 0.000 0.728 65 K HN 0.297 nan 8.250 nan 0.000 0.448 66 K N 0.239 120.637 120.400 -0.004 0.000 2.062 66 K HA -0.059 4.262 4.320 0.001 0.000 0.205 66 K C 1.939 178.548 176.600 0.015 0.000 1.051 66 K CA 0.778 57.078 56.287 0.021 0.000 0.941 66 K CB 0.151 32.678 32.500 0.046 0.000 0.719 66 K HN -0.087 nan 8.250 nan 0.000 0.440 67 V N 1.326 121.190 119.914 -0.083 0.000 2.270 67 V HA -0.232 3.889 4.120 0.001 0.000 0.245 67 V C 2.223 178.368 176.094 0.085 0.000 1.043 67 V CA 1.387 63.665 62.300 -0.037 0.000 1.014 67 V CB -0.307 31.412 31.823 -0.174 0.000 0.645 67 V HN 0.389 nan 8.190 nan 0.000 0.447 68 L N 0.338 121.610 121.223 0.083 0.000 2.265 68 L HA -0.091 4.250 4.340 0.001 0.000 0.215 68 L C 2.450 179.512 176.870 0.321 0.000 1.117 68 L CA 1.866 56.829 54.840 0.205 0.000 0.782 68 L CB -1.528 40.613 42.059 0.137 0.000 0.914 68 L HN 0.503 nan 8.230 nan 0.000 0.441 69 G N -0.328 108.597 108.800 0.208 0.000 2.453 69 G HA2 -0.253 3.708 3.960 0.001 0.000 0.215 69 G HA3 -0.253 3.708 3.960 0.001 0.000 0.215 69 G C 1.764 176.802 174.900 0.231 0.000 1.201 69 G CA 0.847 46.070 45.100 0.204 0.000 0.784 69 G HN 0.460 nan 8.290 nan 0.000 0.545 70 A N 0.306 123.254 122.820 0.214 0.000 1.908 70 A HA -0.020 4.300 4.320 0.001 0.000 0.218 70 A C 2.208 179.992 177.584 0.333 0.000 1.181 70 A CA 1.780 53.959 52.037 0.237 0.000 0.627 70 A CB -0.600 18.555 19.000 0.258 0.000 0.818 70 A HN 0.470 nan 8.150 nan 0.000 0.445 71 F N 0.499 120.561 119.950 0.187 0.000 2.075 71 F HA -0.142 4.386 4.527 0.001 0.000 0.297 71 F C 2.674 178.535 175.800 0.103 0.000 1.113 71 F CA 1.883 59.973 58.000 0.149 0.000 1.218 71 F CB -0.479 38.555 39.000 0.056 0.000 0.984 71 F HN 0.211 nan 8.300 nan 0.000 0.472 72 S N 0.231 116.166 115.700 0.391 0.000 2.372 72 S HA -0.256 4.215 4.470 0.001 0.000 0.227 72 S C 1.654 176.312 174.600 0.097 0.000 1.044 72 S CA 1.998 60.394 58.200 0.327 0.000 1.050 72 S CB -0.607 62.949 63.200 0.593 0.000 0.901 72 S HN 0.526 nan 8.310 nan 0.000 0.447 73 D N 0.243 120.702 120.400 0.099 0.000 2.219 73 D HA 0.017 4.657 4.640 0.001 0.000 0.205 73 D C 2.003 178.288 176.300 -0.026 0.000 0.970 73 D CA 1.024 55.051 54.000 0.045 0.000 0.851 73 D CB -0.913 39.903 40.800 0.026 0.000 0.943 73 D HN 0.522 nan 8.370 nan 0.000 0.488 74 G N 0.720 109.453 108.800 -0.113 0.000 2.443 74 G HA2 -0.160 3.801 3.960 0.001 0.000 0.219 74 G HA3 -0.160 3.801 3.960 0.001 0.000 0.219 74 G C 1.568 176.371 174.900 -0.162 0.000 1.131 74 G CA 0.020 45.009 45.100 -0.185 0.000 0.775 74 G HN 0.272 nan 8.290 nan 0.000 0.547 75 L N 0.464 121.524 121.223 -0.272 0.000 2.549 75 L HA 0.100 4.440 4.340 0.001 0.000 0.229 75 L C 2.711 179.479 176.870 -0.170 0.000 1.158 75 L CA 0.509 55.160 54.840 -0.314 0.000 0.842 75 L CB -0.025 41.739 42.059 -0.492 0.000 0.952 75 L HN 0.329 nan 8.230 nan 0.000 0.452 76 A N -1.749 121.028 122.820 -0.072 0.000 2.348 76 A HA 0.079 4.400 4.320 0.001 0.000 0.224 76 A C 0.373 177.704 177.584 -0.421 0.000 1.227 76 A CA 0.024 51.955 52.037 -0.176 0.000 0.885 76 A CB -0.233 18.675 19.000 -0.153 0.000 0.933 76 A HN 0.467 nan 8.150 nan 0.000 0.506 77 H N -1.421 117.551 119.070 -0.165 0.000 2.790 77 H HA 0.293 4.850 4.556 0.001 0.000 0.232 77 H C 0.545 175.786 175.328 -0.145 0.000 1.313 77 H CA -0.633 55.323 56.048 -0.154 0.000 1.011 77 H CB 0.020 29.672 29.762 -0.183 0.000 2.105 77 H HN 0.160 nan 8.280 nan 0.000 0.580 78 L N 0.504 121.686 121.223 -0.069 0.000 2.450 78 L HA -0.075 4.266 4.340 0.001 0.000 0.224 78 L C 0.776 177.605 176.870 -0.067 0.000 1.149 78 L CA 1.553 56.337 54.840 -0.093 0.000 0.816 78 L CB 0.062 42.038 42.059 -0.138 0.000 0.932 78 L HN 0.389 nan 8.230 nan 0.000 0.449 79 D N -1.437 118.931 120.400 -0.053 0.000 2.402 79 D HA 0.107 4.748 4.640 0.001 0.000 0.216 79 D C 0.073 176.356 176.300 -0.028 0.000 1.128 79 D CA 0.202 54.177 54.000 -0.042 0.000 0.833 79 D CB 0.209 40.979 40.800 -0.049 0.000 0.971 79 D HN 0.240 nan 8.370 nan 0.000 0.503 80 N N 0.522 119.211 118.700 -0.018 0.000 3.091 80 N HA 0.031 4.771 4.740 0.001 0.000 0.185 80 N C 0.440 175.933 175.510 -0.028 0.000 1.398 80 N CA -0.003 53.034 53.050 -0.022 0.000 0.938 80 N CB -0.199 38.279 38.487 -0.016 0.000 1.605 80 N HN -0.170 nan 8.380 nan 0.000 0.597 81 L N 0.133 121.351 121.223 -0.008 0.000 2.156 81 L HA 0.040 4.381 4.340 0.001 0.000 0.208 81 L C 2.126 179.051 176.870 0.091 0.000 1.095 81 L CA 0.765 55.642 54.840 0.061 0.000 0.770 81 L CB -0.136 41.990 42.059 0.112 0.000 0.914 81 L HN 0.299 nan 8.230 nan 0.000 0.439 82 K N 0.646 121.047 120.400 0.002 0.000 1.991 82 K HA -0.129 4.192 4.320 0.001 0.000 0.212 82 K C 2.069 178.669 176.600 0.000 0.000 1.049 82 K CA 1.656 57.916 56.287 -0.044 0.000 0.932 82 K CB -0.668 31.696 32.500 -0.227 0.000 0.717 82 K HN 0.284 nan 8.250 nan 0.000 0.441 83 G N -1.054 107.721 108.800 -0.042 0.000 2.422 83 G HA2 -0.196 3.765 3.960 0.001 0.000 0.218 83 G HA3 -0.196 3.765 3.960 0.001 0.000 0.218 83 G C 1.361 176.181 174.900 -0.133 0.000 1.140 83 G CA 1.340 46.410 45.100 -0.050 0.000 0.775 83 G HN 0.326 nan 8.290 nan 0.000 0.545 84 T N 0.578 114.982 114.554 -0.249 0.000 2.904 84 T HA 0.016 4.367 4.350 0.001 0.000 0.267 84 T C 1.452 175.792 174.700 -0.600 0.000 1.059 84 T CA 0.593 62.357 62.100 -0.560 0.000 1.137 84 T CB -0.222 68.132 68.868 -0.857 0.000 0.879 84 T HN 0.307 nan 8.240 nan 0.000 0.467 85 F N 0.637 120.537 119.950 -0.083 0.000 2.641 85 F HA 0.534 5.062 4.527 0.002 0.000 0.302 85 F C 2.017 177.825 175.800 0.013 0.000 1.098 85 F CA -0.635 57.334 58.000 -0.050 0.000 1.318 85 F CB -0.296 38.655 39.000 -0.081 0.000 1.035 85 F HN 0.072 nan 8.300 nan 0.000 0.551 86 A N 0.447 123.352 122.820 0.142 0.000 1.859 86 A HA -0.217 4.104 4.320 0.001 0.000 0.217 86 A C 2.294 179.948 177.584 0.117 0.000 1.198 86 A CA 2.673 54.799 52.037 0.149 0.000 0.629 86 A CB -1.173 17.892 19.000 0.109 0.000 0.830 86 A HN 0.329 nan 8.150 nan 0.000 0.446 87 T N -0.230 114.370 114.554 0.076 0.000 2.821 87 T HA -0.089 4.262 4.350 0.001 0.000 0.267 87 T C 1.750 176.510 174.700 0.100 0.000 1.046 87 T CA 1.343 63.480 62.100 0.062 0.000 1.139 87 T CB -0.290 68.595 68.868 0.029 0.000 0.871 87 T HN 0.194 nan 8.240 nan 0.000 0.454 88 L N 1.158 122.475 121.223 0.157 0.000 2.141 88 L HA 0.095 4.435 4.340 0.001 0.000 0.209 88 L C 2.641 179.695 176.870 0.306 0.000 1.094 88 L CA 1.259 56.250 54.840 0.251 0.000 0.763 88 L CB -1.038 41.209 42.059 0.314 0.000 0.908 88 L HN 0.196 nan 8.230 nan 0.000 0.437 89 S N -0.836 114.997 115.700 0.223 0.000 2.355 89 S HA -0.175 4.295 4.470 0.001 0.000 0.222 89 S C 1.836 176.499 174.600 0.104 0.000 1.031 89 S CA 1.337 59.668 58.200 0.218 0.000 0.993 89 S CB -0.147 63.194 63.200 0.235 0.000 0.859 89 S HN 0.567 nan 8.310 nan 0.000 0.453 90 E N 0.621 120.858 120.200 0.062 0.000 2.085 90 E HA -0.190 4.161 4.350 0.001 0.000 0.194 90 E C 2.141 178.709 176.600 -0.054 0.000 0.994 90 E CA 1.352 57.746 56.400 -0.011 0.000 0.801 90 E CB -0.429 29.277 29.700 0.011 0.000 0.743 90 E HN 0.441 nan 8.360 nan 0.000 0.453 91 L N 0.891 122.112 121.223 -0.004 0.000 2.042 91 L HA -0.196 4.145 4.340 0.001 0.000 0.210 91 L C 2.032 178.824 176.870 -0.129 0.000 1.076 91 L CA 2.025 56.828 54.840 -0.061 0.000 0.749 91 L CB -0.539 41.497 42.059 -0.037 0.000 0.893 91 L HN 0.072 nan 8.230 nan 0.000 0.432 92 H N -2.271 116.778 119.070 -0.037 0.000 2.423 92 H HA -0.134 4.423 4.556 0.001 0.000 0.297 92 H C 2.318 177.560 175.328 -0.145 0.000 1.075 92 H CA 1.727 57.801 56.048 0.043 0.000 1.342 92 H CB -0.248 29.730 29.762 0.360 0.000 1.395 92 H HN 0.553 nan 8.280 nan 0.000 0.530 93 C N 0.264 119.322 119.300 -0.403 0.000 2.675 93 C HA -0.086 4.375 4.460 0.001 0.000 0.285 93 C C 2.243 176.994 174.990 -0.398 0.000 1.282 93 C CA 0.967 59.535 59.018 -0.749 0.000 1.708 93 C CB -0.440 26.690 27.740 -1.016 0.000 2.134 93 C HN 0.567 nan 8.230 nan 0.000 0.494 94 D N -0.021 120.198 120.400 -0.302 0.000 2.219 94 D HA -0.063 4.578 4.640 0.001 0.000 0.205 94 D C 2.036 178.149 176.300 -0.313 0.000 0.970 94 D CA 1.261 55.142 54.000 -0.199 0.000 0.851 94 D CB -0.165 40.609 40.800 -0.043 0.000 0.943 94 D HN 0.503 nan 8.370 nan 0.000 0.488 95 K N -0.722 119.463 120.400 -0.358 0.000 2.325 95 K HA 0.272 4.592 4.320 0.001 0.000 0.203 95 K C 1.949 178.306 176.600 -0.406 0.000 1.128 95 K CA 0.049 56.149 56.287 -0.312 0.000 0.931 95 K CB 0.520 32.921 32.500 -0.165 0.000 1.125 95 K HN -0.050 nan 8.250 nan 0.000 0.487 96 L N -0.059 120.950 121.223 -0.358 0.000 2.416 96 L HA 0.134 4.474 4.340 0.001 0.000 0.216 96 L C -0.297 176.526 176.870 -0.078 0.000 1.098 96 L CA 0.036 54.759 54.840 -0.194 0.000 0.840 96 L CB -0.262 41.693 42.059 -0.175 0.000 0.981 96 L HN 0.348 nan 8.230 nan 0.000 0.462 97 H N -0.373 118.732 119.070 0.058 0.000 2.756 97 H HA -0.099 4.458 4.556 0.001 0.000 0.315 97 H C -0.384 175.061 175.328 0.195 0.000 1.210 97 H CA 0.150 56.268 56.048 0.118 0.000 1.150 97 H CB -2.028 27.801 29.762 0.110 0.000 1.463 97 H HN 0.062 nan 8.280 nan 0.000 0.427 98 V N 1.347 121.366 119.914 0.176 0.000 2.432 98 V HA 0.065 4.186 4.120 0.001 0.000 0.275 98 V C 1.003 177.092 176.094 -0.007 0.000 1.043 98 V CA -0.566 61.676 62.300 -0.096 0.000 0.925 98 V CB 1.849 33.556 31.823 -0.194 0.000 0.985 98 V HN 0.320 nan 8.190 nan 0.000 0.466 99 D N 7.100 127.482 120.400 -0.029 0.000 2.383 99 D HA 0.151 4.792 4.640 0.001 0.000 0.252 99 D C -1.602 174.412 176.300 -0.476 0.000 1.166 99 D CA -1.909 52.020 54.000 -0.119 0.000 0.879 99 D CB 1.818 42.636 40.800 0.031 0.000 1.164 99 D HN 0.212 nan 8.370 nan 0.000 0.462 100 P HA -0.143 nan 4.420 nan 0.000 0.223 100 P C 0.871 177.871 177.300 -0.501 0.000 1.144 100 P CA 0.792 63.400 63.100 -0.820 0.000 0.783 100 P CB 0.274 31.630 31.700 -0.574 0.000 0.771 101 E N 0.373 120.399 120.200 -0.291 0.000 2.153 101 E HA -0.193 4.158 4.350 0.001 0.000 0.194 101 E C 1.563 178.109 176.600 -0.090 0.000 0.988 101 E CA 1.507 57.837 56.400 -0.116 0.000 0.811 101 E CB -1.129 28.557 29.700 -0.024 0.000 0.746 101 E HN 0.263 nan 8.360 nan 0.000 0.466 102 N N -1.022 117.566 118.700 -0.187 0.000 2.149 102 N HA -0.157 4.583 4.740 0.001 0.000 0.188 102 N C 1.159 176.630 175.510 -0.066 0.000 1.019 102 N CA 1.285 54.254 53.050 -0.136 0.000 0.857 102 N CB -0.216 38.108 38.487 -0.273 0.000 0.997 102 N HN 0.152 nan 8.380 nan 0.000 0.426 103 F N 0.913 120.830 119.950 -0.055 0.000 2.216 103 F HA -0.020 4.508 4.527 0.001 0.000 0.300 103 F C 2.167 177.940 175.800 -0.045 0.000 1.085 103 F CA 0.823 58.775 58.000 -0.081 0.000 1.326 103 F CB -0.470 38.449 39.000 -0.136 0.000 1.027 103 F HN -0.044 nan 8.300 nan 0.000 0.497 104 R N -0.117 120.455 120.500 0.121 0.000 2.093 104 R HA 0.026 4.367 4.340 0.001 0.000 0.224 104 R C 2.228 178.568 176.300 0.067 0.000 1.101 104 R CA 0.682 56.831 56.100 0.083 0.000 0.979 104 R CB -0.479 29.857 30.300 0.059 0.000 0.877 104 R HN 0.259 nan 8.270 nan 0.000 0.441 105 L N 0.466 121.724 121.223 0.057 0.000 2.017 105 L HA -0.196 4.144 4.340 0.001 0.000 0.208 105 L C 2.373 179.258 176.870 0.025 0.000 1.073 105 L CA 0.995 55.860 54.840 0.042 0.000 0.745 105 L CB -0.534 41.541 42.059 0.026 0.000 0.894 105 L HN 0.199 nan 8.230 nan 0.000 0.432 106 L N 0.419 121.664 121.223 0.037 0.000 2.012 106 L HA -0.106 4.235 4.340 0.001 0.000 0.210 106 L C 2.407 179.275 176.870 -0.003 0.000 1.073 106 L CA 2.165 57.014 54.840 0.016 0.000 0.748 106 L CB -1.054 41.030 42.059 0.043 0.000 0.891 106 L HN 0.158 nan 8.230 nan 0.000 0.431 107 G N -0.603 108.212 108.800 0.025 0.000 2.476 107 G HA2 -0.364 3.596 3.960 0.001 0.000 0.218 107 G HA3 -0.364 3.596 3.960 0.001 0.000 0.218 107 G C 1.453 176.375 174.900 0.038 0.000 1.164 107 G CA 1.070 46.188 45.100 0.031 0.000 0.768 107 G HN 0.476 nan 8.290 nan 0.000 0.560 108 N N 0.138 118.864 118.700 0.044 0.000 2.188 108 N HA -0.069 4.672 4.740 0.001 0.000 0.184 108 N C 2.360 177.883 175.510 0.022 0.000 1.018 108 N CA 0.973 54.052 53.050 0.049 0.000 0.858 108 N CB -0.478 38.041 38.487 0.053 0.000 0.989 108 N HN 0.203 nan 8.380 nan 0.000 0.426 109 V N 1.515 121.427 119.914 -0.004 0.000 2.295 109 V HA -0.189 3.931 4.120 0.001 0.000 0.246 109 V C 2.394 178.459 176.094 -0.048 0.000 1.049 109 V CA 1.038 63.320 62.300 -0.030 0.000 1.024 109 V CB -0.571 31.227 31.823 -0.043 0.000 0.648 109 V HN 0.197 nan 8.190 nan 0.000 0.447 110 L N 0.296 121.481 121.223 -0.063 0.000 1.997 110 L HA -0.190 4.151 4.340 0.001 0.000 0.216 110 L C 2.397 179.209 176.870 -0.095 0.000 1.074 110 L CA 2.109 56.886 54.840 -0.104 0.000 0.763 110 L CB -0.756 41.204 42.059 -0.164 0.000 0.890 110 L HN 0.169 nan 8.230 nan 0.000 0.434 111 V N -1.200 118.700 119.914 -0.023 0.000 2.392 111 V HA -0.369 3.752 4.120 0.001 0.000 0.249 111 V C 2.643 178.682 176.094 -0.092 0.000 1.059 111 V CA 1.886 64.186 62.300 0.001 0.000 1.051 111 V CB -1.003 30.926 31.823 0.178 0.000 0.658 111 V HN 0.658 nan 8.190 nan 0.000 0.455 112 C N -0.876 118.401 119.300 -0.040 0.000 2.440 112 C HA -0.070 4.390 4.460 0.001 0.000 0.278 112 C C 2.753 177.710 174.990 -0.055 0.000 1.295 112 C CA 0.589 59.585 59.018 -0.037 0.000 1.738 112 C CB -0.781 26.946 27.740 -0.023 0.000 1.987 112 C HN 0.440 nan 8.230 nan 0.000 0.492 113 V N 1.156 121.030 119.914 -0.066 0.000 2.295 113 V HA -0.220 3.901 4.120 0.001 0.000 0.246 113 V C 2.360 178.421 176.094 -0.055 0.000 1.049 113 V CA 1.928 64.225 62.300 -0.004 0.000 1.024 113 V CB -0.620 31.160 31.823 -0.072 0.000 0.648 113 V HN 0.543 nan 8.190 nan 0.000 0.447 114 L N 0.155 121.207 121.223 -0.285 0.000 2.042 114 L HA -0.202 4.138 4.340 0.001 0.000 0.210 114 L C 2.733 179.309 176.870 -0.490 0.000 1.076 114 L CA 1.760 56.344 54.840 -0.426 0.000 0.749 114 L CB -0.900 40.708 42.059 -0.752 0.000 0.893 114 L HN 0.362 nan 8.230 nan 0.000 0.432 115 A N -0.730 121.667 122.820 -0.706 0.000 1.902 115 A HA -0.297 4.024 4.320 0.001 0.000 0.217 115 A C 2.164 179.768 177.584 0.032 0.000 1.181 115 A CA 1.932 53.787 52.037 -0.303 0.000 0.623 115 A CB -0.835 18.134 19.000 -0.052 0.000 0.818 115 A HN 0.507 nan 8.150 nan 0.000 0.443 116 H N -0.412 118.629 119.070 -0.049 0.000 2.319 116 H HA -0.176 4.381 4.556 0.001 0.000 0.297 116 H C 1.969 177.246 175.328 -0.085 0.000 1.097 116 H CA 2.339 58.372 56.048 -0.025 0.000 1.285 116 H CB -0.451 29.327 29.762 0.026 0.000 1.368 116 H HN 0.701 nan 8.280 nan 0.000 0.495 117 H N -1.807 117.102 119.070 -0.268 0.000 2.307 117 H HA -0.076 4.481 4.556 0.001 0.000 0.303 117 H C 1.509 176.530 175.328 -0.512 0.000 1.073 117 H CA 1.415 57.181 56.048 -0.469 0.000 1.338 117 H CB -0.124 29.312 29.762 -0.544 0.000 1.389 117 H HN 0.367 nan 8.280 nan 0.000 0.503 118 F N 0.469 120.413 119.950 -0.010 0.000 2.727 118 F HA 0.164 4.691 4.527 0.001 0.000 0.302 118 F C 1.971 177.801 175.800 0.050 0.000 1.097 118 F CA 0.339 58.351 58.000 0.020 0.000 1.330 118 F CB 0.058 39.098 39.000 0.067 0.000 1.084 118 F HN 0.230 nan 8.300 nan 0.000 0.578 119 G N 2.242 111.137 108.800 0.158 0.000 2.700 119 G HA2 -0.492 3.469 3.960 0.001 0.000 0.350 119 G HA3 -0.492 3.469 3.960 0.001 0.000 0.350 119 G C 1.648 176.665 174.900 0.195 0.000 1.250 119 G CA 1.275 46.456 45.100 0.136 0.000 0.978 119 G HN 0.401 nan 8.290 nan 0.000 0.551 120 K N 0.463 120.946 120.400 0.139 0.000 2.077 120 K HA -0.235 4.086 4.320 0.001 0.000 0.213 120 K C 2.157 178.848 176.600 0.152 0.000 1.051 120 K CA 2.283 58.643 56.287 0.123 0.000 0.929 120 K CB -0.449 32.103 32.500 0.087 0.000 0.715 120 K HN 0.611 nan 8.250 nan 0.000 0.451 121 E N 0.189 120.509 120.200 0.200 0.000 2.160 121 E HA -0.126 4.224 4.350 0.001 0.000 0.195 121 E C 0.053 176.776 176.600 0.204 0.000 0.991 121 E CA 0.620 57.139 56.400 0.198 0.000 0.810 121 E CB -0.067 29.796 29.700 0.272 0.000 0.742 121 E HN 0.292 nan 8.360 nan 0.000 0.466 122 F N 1.966 121.971 119.950 0.092 0.000 2.626 122 F HA 0.102 4.629 4.527 0.001 0.000 0.353 122 F C 0.208 176.043 175.800 0.059 0.000 1.230 122 F CA -0.381 57.653 58.000 0.057 0.000 1.298 122 F CB -0.301 38.751 39.000 0.087 0.000 1.670 122 F HN -0.208 nan 8.300 nan 0.000 0.633 123 T N 1.898 116.377 114.554 -0.125 0.000 2.828 123 T HA 0.258 4.609 4.350 0.001 0.000 0.290 123 T C -1.610 172.962 174.700 -0.213 0.000 1.019 123 T CA -1.644 60.392 62.100 -0.107 0.000 1.031 123 T CB 1.415 70.252 68.868 -0.053 0.000 1.001 123 T HN 0.169 nan 8.240 nan 0.000 0.531 124 P HA -0.064 nan 4.420 nan 0.000 0.216 124 P C -1.487 175.745 177.300 -0.114 0.000 1.157 124 P CA 1.500 64.543 63.100 -0.096 0.000 0.880 124 P CB -1.181 30.496 31.700 -0.037 0.000 0.791 125 P HA -0.067 nan 4.420 nan 0.000 0.219 125 P C 1.509 178.745 177.300 -0.106 0.000 1.150 125 P CA 0.960 64.013 63.100 -0.078 0.000 0.814 125 P CB -0.351 31.316 31.700 -0.055 0.000 0.787 126 V N -0.054 119.754 119.914 -0.177 0.000 2.488 126 V HA -0.204 3.917 4.120 0.001 0.000 0.246 126 V C 2.727 178.652 176.094 -0.281 0.000 1.046 126 V CA 1.645 63.831 62.300 -0.189 0.000 1.053 126 V CB -1.241 30.455 31.823 -0.212 0.000 0.679 126 V HN 0.160 nan 8.190 nan 0.000 0.458 127 Q N 0.590 120.038 119.800 -0.587 0.000 2.084 127 Q HA -0.227 4.114 4.340 0.001 0.000 0.202 127 Q C 2.220 178.206 176.000 -0.023 0.000 0.978 127 Q CA 2.134 57.686 55.803 -0.417 0.000 0.844 127 Q CB -0.307 28.235 28.738 -0.326 0.000 0.898 127 Q HN 0.591 nan 8.270 nan 0.000 0.426 128 A N 0.998 123.785 122.820 -0.054 0.000 1.883 128 A HA -0.173 4.147 4.320 0.001 0.000 0.217 128 A C 2.338 179.924 177.584 0.003 0.000 1.186 128 A CA 1.976 54.008 52.037 -0.008 0.000 0.624 128 A CB -1.155 17.832 19.000 -0.023 0.000 0.822 128 A HN 0.606 nan 8.150 nan 0.000 0.444 129 A N -2.011 120.796 122.820 -0.023 0.000 1.930 129 A HA -0.053 4.268 4.320 0.001 0.000 0.217 129 A C 2.080 179.608 177.584 -0.093 0.000 1.175 129 A CA 1.493 53.484 52.037 -0.077 0.000 0.627 129 A CB -0.724 18.200 19.000 -0.127 0.000 0.815 129 A HN 0.587 nan 8.150 nan 0.000 0.443 130 Y N 0.193 120.511 120.300 0.031 0.000 2.293 130 Y HA -0.167 4.383 4.550 0.001 0.000 0.291 130 Y C 2.787 178.756 175.900 0.115 0.000 1.137 130 Y CA 1.670 59.841 58.100 0.119 0.000 1.202 130 Y CB 0.030 38.651 38.460 0.268 0.000 0.990 130 Y HN 0.333 nan 8.280 nan 0.000 0.537 131 Q N 0.330 120.254 119.800 0.207 0.000 2.119 131 Q HA -0.167 4.174 4.340 0.001 0.000 0.201 131 Q C 1.936 177.988 176.000 0.087 0.000 0.972 131 Q CA 1.249 57.140 55.803 0.146 0.000 0.847 131 Q CB -0.219 28.584 28.738 0.108 0.000 0.903 131 Q HN 0.512 nan 8.270 nan 0.000 0.433 132 K N 0.100 120.526 120.400 0.043 0.000 2.155 132 K HA -0.041 4.279 4.320 0.001 0.000 0.203 132 K C 2.173 178.770 176.600 -0.006 0.000 1.052 132 K CA 0.875 57.169 56.287 0.012 0.000 0.948 132 K CB 0.116 32.606 32.500 -0.016 0.000 0.728 132 K HN -0.003 nan 8.250 nan 0.000 0.448 133 V N 1.442 121.340 119.914 -0.027 0.000 2.323 133 V HA -0.201 3.920 4.120 0.001 0.000 0.244 133 V C 2.431 178.551 176.094 0.043 0.000 1.041 133 V CA 1.675 63.941 62.300 -0.056 0.000 1.025 133 V CB -0.457 31.262 31.823 -0.174 0.000 0.656 133 V HN 0.194 nan 8.190 nan 0.000 0.451 134 V N -0.257 119.744 119.914 0.146 0.000 2.343 134 V HA -0.179 3.942 4.120 0.001 0.000 0.247 134 V C 2.492 178.642 176.094 0.094 0.000 1.051 134 V CA 2.033 64.443 62.300 0.184 0.000 1.036 134 V CB -1.473 30.466 31.823 0.193 0.000 0.654 134 V HN 0.379 nan 8.190 nan 0.000 0.451 135 A N 1.442 124.303 122.820 0.068 0.000 1.877 135 A HA 0.055 4.376 4.320 0.001 0.000 0.216 135 A C 2.458 180.054 177.584 0.020 0.000 1.186 135 A CA 2.094 54.158 52.037 0.045 0.000 0.620 135 A CB -1.629 17.396 19.000 0.042 0.000 0.822 135 A HN 0.735 nan 8.150 nan 0.000 0.443 136 G N -0.474 108.329 108.800 0.005 0.000 2.476 136 G HA2 -0.180 3.780 3.960 0.001 0.000 0.218 136 G HA3 -0.180 3.780 3.960 0.001 0.000 0.218 136 G C 1.548 176.421 174.900 -0.045 0.000 1.164 136 G CA 1.355 46.445 45.100 -0.017 0.000 0.768 136 G HN 0.321 nan 8.290 nan 0.000 0.560 137 V N 1.569 121.440 119.914 -0.073 0.000 2.287 137 V HA -0.167 3.953 4.120 0.001 0.000 0.248 137 V C 3.364 179.304 176.094 -0.256 0.000 1.053 137 V CA 2.191 64.365 62.300 -0.210 0.000 1.027 137 V CB -0.930 30.771 31.823 -0.203 0.000 0.646 137 V HN 0.503 nan 8.190 nan 0.000 0.447 138 A N -0.033 122.719 122.820 -0.113 0.000 1.908 138 A HA -0.266 4.055 4.320 0.001 0.000 0.218 138 A C 2.119 179.704 177.584 0.001 0.000 1.181 138 A CA 2.150 54.169 52.037 -0.031 0.000 0.627 138 A CB -0.711 18.335 19.000 0.077 0.000 0.818 138 A HN 0.621 nan 8.150 nan 0.000 0.445 139 N N 0.106 118.807 118.700 0.002 0.000 2.084 139 N HA -0.126 4.614 4.740 0.001 0.000 0.190 139 N C 2.037 177.578 175.510 0.052 0.000 1.030 139 N CA 1.453 54.523 53.050 0.034 0.000 0.849 139 N CB -0.388 38.115 38.487 0.026 0.000 1.012 139 N HN 0.469 nan 8.380 nan 0.000 0.423 140 A N 1.636 124.455 122.820 -0.001 0.000 1.883 140 A HA -0.085 4.235 4.320 0.001 0.000 0.217 140 A C 2.354 179.985 177.584 0.079 0.000 1.186 140 A CA 0.976 53.045 52.037 0.052 0.000 0.624 140 A CB -0.874 18.182 19.000 0.093 0.000 0.822 140 A HN 0.229 nan 8.150 nan 0.000 0.444 141 L N -1.105 120.030 121.223 -0.146 0.000 2.265 141 L HA -0.160 4.181 4.340 0.001 0.000 0.215 141 L C 2.710 179.673 176.870 0.155 0.000 1.117 141 L CA 0.883 55.586 54.840 -0.228 0.000 0.782 141 L CB -0.195 41.298 42.059 -0.943 0.000 0.914 141 L HN 0.474 nan 8.230 nan 0.000 0.441 142 A N -2.084 120.856 122.820 0.199 0.000 2.195 142 A HA -0.132 4.189 4.320 0.001 0.000 0.210 142 A C 2.087 179.868 177.584 0.328 0.000 1.165 142 A CA 0.178 52.346 52.037 0.218 0.000 0.806 142 A CB -0.647 18.380 19.000 0.045 0.000 0.847 142 A HN 0.493 nan 8.150 nan 0.000 0.482 143 H N 0.882 120.073 119.070 0.202 0.000 2.353 143 H HA -0.113 4.444 4.556 0.001 0.000 0.298 143 H C 0.677 176.133 175.328 0.213 0.000 1.103 143 H CA 1.767 57.915 56.048 0.168 0.000 1.293 143 H CB 0.122 29.953 29.762 0.115 0.000 1.372 143 H HN 0.237 nan 8.280 nan 0.000 0.501 144 K N 0.590 121.007 120.400 0.028 0.000 2.458 144 K HA 0.001 4.322 4.320 0.001 0.000 0.194 144 K C -0.216 176.484 176.600 0.165 0.000 1.024 144 K CA -0.148 56.122 56.287 -0.030 0.000 1.108 144 K CB -0.273 32.223 32.500 -0.007 0.000 0.846 144 K HN 0.350 nan 8.250 nan 0.000 0.518 145 Y N 1.601 121.952 120.300 0.085 0.000 2.497 145 Y HA -0.051 4.500 4.550 0.002 0.000 0.334 145 Y C 1.151 177.117 175.900 0.109 0.000 1.199 145 Y CA 0.163 58.310 58.100 0.078 0.000 1.425 145 Y CB 0.440 38.929 38.460 0.049 0.000 1.291 145 Y HN 0.283 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.144 119.070 0.123 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.092 56.048 0.074 0.000 1.023 146 H CB 0.000 29.776 29.762 0.023 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496