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 1dxt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVHLTPEEKS AVTALWGKVN VDEVGGEALG RLLVVYPWTQ RFFESFGDLS DATA SEQUENCE TPDAVMGNPK VKAHGKKVLG AFSDGLAHLD NLKGTFATLS ELHCDKLHVD DATA SEQUENCE PENFRLLGNV LVCVLAHHFG KEFTPPVQAA YQKVVAGVAN ALAHKYH 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 0.000 176.211 176.300 -0.148 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.072 0.000 1.302 2 V N 3.101 122.933 119.914 -0.137 0.000 2.450 2 V HA 0.013 4.136 4.120 0.004 0.000 0.281 2 V C -0.369 175.633 176.094 -0.153 0.000 1.019 2 V CA 0.657 62.892 62.300 -0.110 0.000 1.062 2 V CB -0.378 31.382 31.823 -0.104 0.000 0.979 2 V HN 0.301 nan 8.190 nan 0.000 0.477 3 H N 5.215 124.258 119.070 -0.044 0.000 2.724 3 H HA 0.521 5.079 4.556 0.002 0.000 0.278 3 H C -0.377 174.923 175.328 -0.046 0.000 1.159 3 H CA -0.351 55.672 56.048 -0.040 0.000 1.254 3 H CB 0.650 30.394 29.762 -0.030 0.000 1.412 3 H HN 0.526 nan 8.280 nan 0.000 0.488 4 L N 3.372 124.629 121.223 0.057 0.000 2.313 4 L HA 0.256 4.599 4.340 0.004 0.000 0.283 4 L C 0.564 177.437 176.870 0.006 0.000 1.013 4 L CA -0.903 53.941 54.840 0.007 0.000 0.816 4 L CB 1.704 43.735 42.059 -0.048 0.000 1.236 4 L HN 0.597 nan 8.230 nan 0.000 0.419 5 T N 0.505 115.057 114.554 -0.003 0.000 2.930 5 T HA 0.122 4.474 4.350 0.004 0.000 0.306 5 T C -1.532 173.157 174.700 -0.019 0.000 1.045 5 T CA -1.231 60.863 62.100 -0.010 0.000 1.134 5 T CB 0.975 69.833 68.868 -0.015 0.000 0.961 5 T HN 0.374 nan 8.240 nan 0.000 0.545 6 P HA -0.243 nan 4.420 nan 0.000 0.219 6 P C 1.486 178.771 177.300 -0.025 0.000 1.161 6 P CA 1.658 64.745 63.100 -0.022 0.000 0.909 6 P CB 0.042 31.732 31.700 -0.017 0.000 0.793 7 E N -0.129 120.058 120.200 -0.021 0.000 2.118 7 E HA -0.208 4.145 4.350 0.004 0.000 0.195 7 E C 1.990 178.574 176.600 -0.027 0.000 0.992 7 E CA 1.055 57.443 56.400 -0.020 0.000 0.804 7 E CB -0.489 29.201 29.700 -0.017 0.000 0.741 7 E HN 0.522 nan 8.360 nan 0.000 0.458 8 E N 0.818 120.997 120.200 -0.034 0.000 2.150 8 E HA -0.166 4.186 4.350 0.004 0.000 0.193 8 E C 2.011 178.566 176.600 -0.074 0.000 0.985 8 E CA 0.797 57.167 56.400 -0.050 0.000 0.814 8 E CB 0.018 29.689 29.700 -0.049 0.000 0.752 8 E HN 0.022 nan 8.360 nan 0.000 0.466 9 K N 0.979 121.340 120.400 -0.065 0.000 1.991 9 K HA -0.105 4.217 4.320 0.004 0.000 0.207 9 K C 2.275 178.838 176.600 -0.061 0.000 1.045 9 K CA 1.619 57.858 56.287 -0.080 0.000 0.937 9 K CB -0.131 32.329 32.500 -0.067 0.000 0.720 9 K HN 0.058 nan 8.250 nan 0.000 0.438 10 S N 0.053 115.731 115.700 -0.036 0.000 2.442 10 S HA -0.092 4.380 4.470 0.004 0.000 0.236 10 S C 2.094 176.694 174.600 0.000 0.000 1.007 10 S CA 0.890 59.080 58.200 -0.016 0.000 0.965 10 S CB -0.387 62.807 63.200 -0.010 0.000 0.773 10 S HN 0.351 nan 8.310 nan 0.000 0.504 11 A N 1.583 124.399 122.820 -0.007 0.000 1.873 11 A HA 0.094 4.417 4.320 0.004 0.000 0.215 11 A C 2.407 180.035 177.584 0.075 0.000 1.186 11 A CA 1.539 53.589 52.037 0.022 0.000 0.616 11 A CB -1.092 17.911 19.000 0.005 0.000 0.823 11 A HN 0.433 nan 8.150 nan 0.000 0.442 12 V N -0.478 119.428 119.914 -0.014 0.000 2.261 12 V HA -0.228 3.894 4.120 0.004 0.000 0.246 12 V C 2.783 178.943 176.094 0.110 0.000 1.047 12 V CA 2.552 64.795 62.300 -0.094 0.000 1.015 12 V CB -1.196 30.384 31.823 -0.406 0.000 0.642 12 V HN 0.594 nan 8.190 nan 0.000 0.446 13 T N 0.263 114.841 114.554 0.041 0.000 2.684 13 T HA -0.207 4.145 4.350 0.004 0.000 0.267 13 T C 2.022 176.809 174.700 0.144 0.000 1.036 13 T CA 1.779 63.933 62.100 0.091 0.000 1.148 13 T CB -0.476 68.403 68.868 0.018 0.000 0.863 13 T HN 0.572 nan 8.240 nan 0.000 0.436 14 A N 1.324 124.202 122.820 0.097 0.000 1.908 14 A HA -0.013 4.310 4.320 0.004 0.000 0.218 14 A C 2.311 179.938 177.584 0.072 0.000 1.181 14 A CA 1.135 53.216 52.037 0.073 0.000 0.627 14 A CB -0.831 18.195 19.000 0.042 0.000 0.818 14 A HN 0.437 nan 8.150 nan 0.000 0.445 15 L N -1.418 119.867 121.223 0.103 0.000 2.056 15 L HA -0.141 4.201 4.340 0.004 0.000 0.207 15 L C 2.397 179.300 176.870 0.054 0.000 1.078 15 L CA 1.652 56.473 54.840 -0.033 0.000 0.749 15 L CB -0.664 41.417 42.059 0.037 0.000 0.901 15 L HN 0.776 nan 8.230 nan 0.000 0.433 16 W N 0.903 122.260 121.300 0.095 0.000 2.374 16 W HA -0.162 4.500 4.660 0.004 0.000 0.288 16 W C 1.944 178.509 176.519 0.077 0.000 1.218 16 W CA 1.328 58.751 57.345 0.129 0.000 1.245 16 W CB -0.261 29.315 29.460 0.193 0.000 1.126 16 W HN 0.291 nan 8.180 nan 0.000 0.545 17 G N 0.695 109.586 108.800 0.153 0.000 2.462 17 G HA2 -0.293 3.669 3.960 0.004 0.000 0.220 17 G HA3 -0.293 3.669 3.960 0.004 0.000 0.220 17 G C 1.439 176.339 174.900 0.001 0.000 1.121 17 G CA 0.828 45.970 45.100 0.069 0.000 0.758 17 G HN 0.291 nan 8.290 nan 0.000 0.559 18 K N -0.313 120.080 120.400 -0.012 0.000 2.404 18 K HA 0.244 4.566 4.320 0.004 0.000 0.194 18 K C 0.082 176.707 176.600 0.042 0.000 1.023 18 K CA -0.303 56.015 56.287 0.052 0.000 1.094 18 K CB 1.002 33.592 32.500 0.151 0.000 0.841 18 K HN 0.123 nan 8.250 nan 0.000 0.523 19 V N 2.994 122.803 119.914 -0.175 0.000 2.530 19 V HA 0.017 4.139 4.120 0.004 0.000 0.282 19 V C 0.101 175.994 176.094 -0.335 0.000 1.048 19 V CA -0.832 61.254 62.300 -0.357 0.000 0.997 19 V CB 0.944 32.243 31.823 -0.874 0.000 0.987 19 V HN 0.246 nan 8.190 nan 0.000 0.477 20 N N 4.870 123.404 118.700 -0.278 0.000 2.439 20 N HA 0.101 4.844 4.740 0.004 0.000 0.243 20 N C 0.767 176.152 175.510 -0.208 0.000 1.088 20 N CA 0.051 52.989 53.050 -0.186 0.000 0.940 20 N CB 1.410 39.822 38.487 -0.125 0.000 1.180 20 N HN 0.371 nan 8.380 nan 0.000 0.505 21 V N 3.172 122.980 119.914 -0.176 0.000 2.324 21 V HA -0.279 3.844 4.120 0.004 0.000 0.250 21 V C 1.393 177.450 176.094 -0.062 0.000 1.060 21 V CA 1.917 64.152 62.300 -0.109 0.000 1.042 21 V CB -0.360 31.470 31.823 0.012 0.000 0.650 21 V HN 0.606 nan 8.190 nan 0.000 0.450 22 D N -0.527 119.843 120.400 -0.050 0.000 2.092 22 D HA -0.195 4.448 4.640 0.004 0.000 0.193 22 D C 2.209 178.479 176.300 -0.050 0.000 0.994 22 D CA 1.688 55.668 54.000 -0.034 0.000 0.828 22 D CB -0.215 40.569 40.800 -0.027 0.000 0.963 22 D HN 0.551 nan 8.370 nan 0.000 0.450 23 E N 0.043 120.199 120.200 -0.072 0.000 2.047 23 E HA -0.115 4.238 4.350 0.004 0.000 0.191 23 E C 2.134 178.678 176.600 -0.094 0.000 0.987 23 E CA 0.605 56.959 56.400 -0.076 0.000 0.799 23 E CB 0.170 29.823 29.700 -0.078 0.000 0.752 23 E HN -0.009 nan 8.360 nan 0.000 0.449 24 V N 0.352 120.177 119.914 -0.148 0.000 2.427 24 V HA -0.164 3.958 4.120 0.004 0.000 0.248 24 V C 2.270 178.308 176.094 -0.094 0.000 1.051 24 V CA 1.786 63.989 62.300 -0.162 0.000 1.048 24 V CB -0.664 30.996 31.823 -0.271 0.000 0.666 24 V HN 0.462 nan 8.190 nan 0.000 0.456 25 G N 0.153 108.913 108.800 -0.066 0.000 2.421 25 G HA2 -0.159 3.803 3.960 0.004 0.000 0.216 25 G HA3 -0.159 3.803 3.960 0.004 0.000 0.216 25 G C 1.637 176.521 174.900 -0.028 0.000 1.171 25 G CA 0.924 46.006 45.100 -0.029 0.000 0.775 25 G HN 0.568 nan 8.290 nan 0.000 0.543 26 G N 0.111 108.893 108.800 -0.030 0.000 2.418 26 G HA2 -0.121 3.841 3.960 0.004 0.000 0.217 26 G HA3 -0.121 3.841 3.960 0.004 0.000 0.217 26 G C 1.634 176.518 174.900 -0.027 0.000 1.158 26 G CA 1.037 46.123 45.100 -0.024 0.000 0.771 26 G HN 0.375 nan 8.290 nan 0.000 0.545 27 E N 0.670 120.849 120.200 -0.034 0.000 2.031 27 E HA -0.094 4.258 4.350 0.004 0.000 0.193 27 E C 2.996 179.576 176.600 -0.033 0.000 0.994 27 E CA 1.071 57.452 56.400 -0.031 0.000 0.800 27 E CB -0.323 29.361 29.700 -0.027 0.000 0.752 27 E HN 0.309 nan 8.360 nan 0.000 0.447 28 A N 1.197 123.995 122.820 -0.037 0.000 1.858 28 A HA -0.188 4.135 4.320 0.004 0.000 0.216 28 A C 2.250 179.827 177.584 -0.011 0.000 1.190 28 A CA 1.415 53.434 52.037 -0.030 0.000 0.617 28 A CB -0.751 18.222 19.000 -0.045 0.000 0.827 28 A HN 0.264 nan 8.150 nan 0.000 0.443 29 L N 0.038 121.257 121.223 -0.007 0.000 2.046 29 L HA -0.016 4.327 4.340 0.004 0.000 0.208 29 L C 2.443 179.303 176.870 -0.016 0.000 1.077 29 L CA 2.284 57.126 54.840 0.004 0.000 0.747 29 L CB -0.993 41.072 42.059 0.009 0.000 0.896 29 L HN 0.324 nan 8.230 nan 0.000 0.432 30 G N -0.977 107.808 108.800 -0.024 0.000 2.418 30 G HA2 -0.273 3.689 3.960 0.004 0.000 0.217 30 G HA3 -0.273 3.689 3.960 0.004 0.000 0.217 30 G C 1.765 176.640 174.900 -0.042 0.000 1.158 30 G CA 0.799 45.880 45.100 -0.031 0.000 0.771 30 G HN 0.371 nan 8.290 nan 0.000 0.545 31 R N -0.616 119.857 120.500 -0.045 0.000 2.120 31 R HA 0.043 4.386 4.340 0.004 0.000 0.234 31 R C 2.467 178.727 176.300 -0.066 0.000 1.123 31 R CA 0.940 56.999 56.100 -0.068 0.000 0.975 31 R CB -0.424 29.834 30.300 -0.071 0.000 0.866 31 R HN 0.382 nan 8.270 nan 0.000 0.446 32 L N 0.503 121.723 121.223 -0.006 0.000 2.017 32 L HA -0.156 4.186 4.340 0.004 0.000 0.208 32 L C 1.690 178.557 176.870 -0.005 0.000 1.073 32 L CA 1.686 56.561 54.840 0.058 0.000 0.745 32 L CB -0.289 41.828 42.059 0.096 0.000 0.894 32 L HN 0.074 nan 8.230 nan 0.000 0.432 33 L N -1.322 119.890 121.223 -0.018 0.000 2.201 33 L HA -0.103 4.239 4.340 0.004 0.000 0.212 33 L C 2.284 179.107 176.870 -0.078 0.000 1.105 33 L CA 1.113 55.937 54.840 -0.027 0.000 0.775 33 L CB -0.804 41.250 42.059 -0.009 0.000 0.913 33 L HN 0.128 nan 8.230 nan 0.000 0.440 34 V N -2.001 117.850 119.914 -0.105 0.000 2.331 34 V HA -0.123 4.000 4.120 0.004 0.000 0.242 34 V C 2.269 178.232 176.094 -0.218 0.000 1.034 34 V CA 1.045 63.268 62.300 -0.127 0.000 1.027 34 V CB -0.068 31.689 31.823 -0.109 0.000 0.667 34 V HN 0.154 nan 8.190 nan 0.000 0.457 35 V N -1.286 118.429 119.914 -0.333 0.000 2.453 35 V HA -0.124 3.999 4.120 0.004 0.000 0.247 35 V C 0.736 176.289 176.094 -0.902 0.000 1.048 35 V CA 1.376 63.306 62.300 -0.617 0.000 1.049 35 V CB -0.578 30.803 31.823 -0.737 0.000 0.672 35 V HN 0.614 nan 8.190 nan 0.000 0.457 36 Y N 0.227 120.274 120.300 -0.421 0.000 2.748 36 Y HA 0.392 4.955 4.550 0.021 0.000 0.359 36 Y C -1.687 173.683 175.900 -0.883 0.000 1.030 36 Y CA -3.013 54.476 58.100 -1.019 0.000 1.169 36 Y CB 0.437 38.238 38.460 -1.099 0.000 1.127 36 Y HN 0.128 nan 8.280 nan 0.000 0.644 37 P HA -0.190 nan 4.420 nan 0.000 0.221 37 P C 1.131 178.429 177.300 -0.004 0.000 1.145 37 P CA 1.528 64.562 63.100 -0.111 0.000 0.795 37 P CB -0.041 31.663 31.700 0.006 0.000 0.775 38 W N 1.098 122.449 121.300 0.084 0.000 2.421 38 W HA -0.097 4.557 4.660 -0.009 0.000 0.270 38 W C 1.672 178.205 176.519 0.023 0.000 1.233 38 W CA 1.530 58.893 57.345 0.031 0.000 1.226 38 W CB -2.526 26.949 29.460 0.024 0.000 1.121 38 W HN -0.046 nan 8.180 nan 0.000 0.579 39 T N -1.401 113.082 114.554 -0.118 0.000 3.007 39 T HA -0.188 4.165 4.350 0.004 0.000 0.270 39 T C 1.483 176.295 174.700 0.187 0.000 1.107 39 T CA 1.485 63.639 62.100 0.090 0.000 1.118 39 T CB -0.578 68.332 68.868 0.069 0.000 0.889 39 T HN 0.479 nan 8.240 nan 0.000 0.506 40 Q N 1.007 120.874 119.800 0.111 0.000 2.437 40 Q HA -0.042 4.301 4.340 0.004 0.000 0.210 40 Q C 2.464 178.460 176.000 -0.007 0.000 0.972 40 Q CA 0.819 56.713 55.803 0.152 0.000 0.903 40 Q CB -0.305 28.489 28.738 0.093 0.000 0.967 40 Q HN 0.766 nan 8.270 nan 0.000 0.486 41 R N -0.150 120.230 120.500 -0.199 0.000 2.241 41 R HA -0.123 4.220 4.340 0.004 0.000 0.224 41 R C 0.772 176.707 176.300 -0.609 0.000 1.101 41 R CA 1.252 57.108 56.100 -0.407 0.000 0.995 41 R CB -0.262 29.718 30.300 -0.533 0.000 0.870 41 R HN 0.177 nan 8.270 nan 0.000 0.463 42 F N -0.416 119.310 119.950 -0.373 0.000 2.765 42 F HA 0.255 4.780 4.527 -0.002 0.000 0.302 42 F C 0.314 175.499 175.800 -1.025 0.000 1.111 42 F CA -0.092 57.464 58.000 -0.740 0.000 1.359 42 F CB 0.363 38.726 39.000 -1.061 0.000 1.097 42 F HN -0.109 nan 8.300 nan 0.000 0.577 43 F N -0.575 119.253 119.950 -0.202 0.000 2.835 43 F HA 0.283 4.811 4.527 0.001 0.000 0.342 43 F C 1.406 177.063 175.800 -0.239 0.000 1.202 43 F CA -0.799 56.895 58.000 -0.508 0.000 1.240 43 F CB -0.278 38.260 39.000 -0.771 0.000 1.005 43 F HN -0.189 nan 8.300 nan 0.000 0.507 44 E N 0.233 120.421 120.200 -0.019 0.000 2.160 44 E HA -0.179 4.173 4.350 0.004 0.000 0.195 44 E C 2.103 178.767 176.600 0.106 0.000 0.991 44 E CA 1.597 58.019 56.400 0.037 0.000 0.810 44 E CB -0.159 29.542 29.700 0.002 0.000 0.742 44 E HN 0.407 nan 8.360 nan 0.000 0.466 45 S N -0.501 115.288 115.700 0.149 0.000 2.593 45 S HA 0.038 4.510 4.470 0.004 0.000 0.217 45 S C 1.318 176.143 174.600 0.375 0.000 0.966 45 S CA -0.252 58.080 58.200 0.220 0.000 0.914 45 S CB -0.238 63.080 63.200 0.197 0.000 0.776 45 S HN -0.017 nan 8.310 nan 0.000 0.523 46 F N 2.677 122.685 119.950 0.097 0.000 2.710 46 F HA 0.413 4.944 4.527 0.006 0.000 0.298 46 F C 1.863 177.688 175.800 0.042 0.000 1.137 46 F CA -0.230 57.813 58.000 0.071 0.000 1.444 46 F CB -0.411 38.634 39.000 0.074 0.000 1.111 46 F HN 0.529 nan 8.300 nan 0.000 0.580 47 G N -0.157 108.775 108.800 0.219 0.000 2.418 47 G HA2 -0.200 3.763 3.960 0.004 0.000 0.206 47 G HA3 -0.200 3.763 3.960 0.004 0.000 0.206 47 G C -1.090 173.873 174.900 0.105 0.000 1.202 47 G CA -0.515 44.656 45.100 0.119 0.000 1.061 47 G HN 0.063 nan 8.290 nan 0.000 0.563 48 D N 1.104 121.547 120.400 0.071 0.000 2.339 48 D HA 0.498 5.140 4.640 0.004 0.000 0.256 48 D C 1.243 177.579 176.300 0.059 0.000 1.214 48 D CA 0.081 54.114 54.000 0.055 0.000 0.877 48 D CB 0.288 41.108 40.800 0.034 0.000 1.111 48 D HN 0.436 nan 8.370 nan 0.000 0.478 49 L N 2.959 124.217 121.223 0.060 0.000 3.122 49 L HA 0.075 4.417 4.340 0.004 0.000 0.274 49 L C 1.894 178.783 176.870 0.032 0.000 1.222 49 L CA -0.132 54.740 54.840 0.053 0.000 1.028 49 L CB 0.178 42.282 42.059 0.076 0.000 1.386 49 L HN 0.357 nan 8.230 nan 0.000 0.578 50 S N -0.767 114.949 115.700 0.027 0.000 2.423 50 S HA -0.054 4.418 4.470 0.004 0.000 0.231 50 S C 1.005 175.610 174.600 0.009 0.000 1.014 50 S CA 0.996 59.207 58.200 0.019 0.000 0.965 50 S CB -0.361 62.850 63.200 0.018 0.000 0.785 50 S HN 0.512 nan 8.310 nan 0.000 0.495 51 T N -3.846 110.711 114.554 0.004 0.000 2.843 51 T HA 0.572 4.925 4.350 0.004 0.000 0.302 51 T C -2.857 171.836 174.700 -0.011 0.000 1.232 51 T CA -1.582 60.515 62.100 -0.005 0.000 1.009 51 T CB 1.400 70.265 68.868 -0.004 0.000 1.254 51 T HN -0.217 nan 8.240 nan 0.000 0.504 52 P HA -0.069 nan 4.420 nan 0.000 0.216 52 P C 1.071 178.357 177.300 -0.023 0.000 1.153 52 P CA 1.101 64.183 63.100 -0.030 0.000 0.858 52 P CB 0.032 31.709 31.700 -0.039 0.000 0.789 53 D N -0.926 119.463 120.400 -0.018 0.000 2.144 53 D HA -0.086 4.556 4.640 0.004 0.000 0.200 53 D C 1.932 178.225 176.300 -0.010 0.000 0.978 53 D CA 1.348 55.339 54.000 -0.015 0.000 0.833 53 D CB -0.205 40.587 40.800 -0.014 0.000 0.961 53 D HN 0.083 nan 8.370 nan 0.000 0.470 54 A N 0.948 123.765 122.820 -0.005 0.000 1.873 54 A HA -0.118 4.204 4.320 0.004 0.000 0.215 54 A C 2.569 180.156 177.584 0.004 0.000 1.186 54 A CA 1.017 53.055 52.037 0.002 0.000 0.616 54 A CB -0.787 18.219 19.000 0.009 0.000 0.823 54 A HN 0.095 nan 8.150 nan 0.000 0.442 55 V N 0.184 120.100 119.914 0.003 0.000 2.255 55 V HA -0.322 3.800 4.120 0.004 0.000 0.247 55 V C 2.706 178.797 176.094 -0.005 0.000 1.051 55 V CA 2.200 64.502 62.300 0.004 0.000 1.018 55 V CB -0.728 31.091 31.823 -0.006 0.000 0.641 55 V HN 0.510 nan 8.190 nan 0.000 0.445 56 M N 0.526 120.117 119.600 -0.015 0.000 2.159 56 M HA -0.050 4.432 4.480 0.004 0.000 0.263 56 M C 2.122 178.411 176.300 -0.018 0.000 1.063 56 M CA 1.964 57.252 55.300 -0.020 0.000 1.110 56 M CB -1.730 30.856 32.600 -0.024 0.000 1.374 56 M HN 0.452 nan 8.290 nan 0.000 0.411 57 G N -0.059 108.732 108.800 -0.015 0.000 2.985 57 G HA2 -0.079 3.884 3.960 0.004 0.000 0.209 57 G HA3 -0.079 3.884 3.960 0.004 0.000 0.209 57 G C 0.621 175.509 174.900 -0.020 0.000 1.165 57 G CA -0.238 44.851 45.100 -0.017 0.000 0.776 57 G HN 0.376 nan 8.290 nan 0.000 0.541 58 N N 1.444 120.134 118.700 -0.017 0.000 2.452 58 N HA 0.092 4.835 4.740 0.004 0.000 0.266 58 N C -1.052 174.424 175.510 -0.057 0.000 1.175 58 N CA -1.571 51.463 53.050 -0.027 0.000 0.945 58 N CB 2.208 40.695 38.487 0.001 0.000 1.063 58 N HN -0.018 nan 8.380 nan 0.000 0.472 59 P HA -0.091 nan 4.420 nan 0.000 0.219 59 P C 0.627 177.835 177.300 -0.153 0.000 1.150 59 P CA 1.290 64.338 63.100 -0.088 0.000 0.814 59 P CB 0.514 32.171 31.700 -0.072 0.000 0.787 60 K N -0.296 119.952 120.400 -0.254 0.000 2.097 60 K HA -0.032 4.291 4.320 0.004 0.000 0.205 60 K C 2.140 178.401 176.600 -0.564 0.000 1.050 60 K CA 0.865 56.824 56.287 -0.547 0.000 0.938 60 K CB -0.613 31.359 32.500 -0.879 0.000 0.718 60 K HN -0.043 nan 8.250 nan 0.000 0.442 61 V N 1.759 121.517 119.914 -0.260 0.000 2.358 61 V HA -0.255 3.867 4.120 0.004 0.000 0.246 61 V C 2.004 178.094 176.094 -0.006 0.000 1.047 61 V CA 1.693 63.989 62.300 -0.007 0.000 1.035 61 V CB -0.315 31.529 31.823 0.035 0.000 0.658 61 V HN 0.275 nan 8.190 nan 0.000 0.452 62 K N 0.118 120.490 120.400 -0.046 0.000 2.057 62 K HA -0.144 4.179 4.320 0.004 0.000 0.207 62 K C 2.308 178.897 176.600 -0.018 0.000 1.049 62 K CA 1.498 57.767 56.287 -0.030 0.000 0.931 62 K CB -0.413 32.064 32.500 -0.038 0.000 0.714 62 K HN 0.477 nan 8.250 nan 0.000 0.440 63 A N 0.881 123.678 122.820 -0.039 0.000 1.877 63 A HA -0.227 4.096 4.320 0.004 0.000 0.216 63 A C 1.976 179.596 177.584 0.061 0.000 1.186 63 A CA 1.827 53.858 52.037 -0.010 0.000 0.620 63 A CB -0.759 18.209 19.000 -0.053 0.000 0.822 63 A HN 0.341 nan 8.150 nan 0.000 0.443 64 H N -0.343 118.722 119.070 -0.007 0.000 2.326 64 H HA -0.006 4.551 4.556 0.003 0.000 0.301 64 H C 2.227 177.622 175.328 0.112 0.000 1.081 64 H CA 1.719 57.841 56.048 0.122 0.000 1.334 64 H CB -0.686 29.259 29.762 0.305 0.000 1.385 64 H HN 0.345 nan 8.280 nan 0.000 0.504 65 G N 0.512 109.332 108.800 0.033 0.000 2.469 65 G HA2 -0.369 3.594 3.960 0.004 0.000 0.219 65 G HA3 -0.369 3.594 3.960 0.004 0.000 0.219 65 G C 1.733 176.619 174.900 -0.023 0.000 1.150 65 G CA 1.028 46.116 45.100 -0.020 0.000 0.763 65 G HN 0.467 nan 8.290 nan 0.000 0.561 66 K N 0.437 120.835 120.400 -0.003 0.000 2.057 66 K HA -0.054 4.269 4.320 0.004 0.000 0.206 66 K C 2.431 179.052 176.600 0.035 0.000 1.050 66 K CA 1.414 57.712 56.287 0.018 0.000 0.935 66 K CB -0.209 32.302 32.500 0.017 0.000 0.715 66 K HN 0.277 nan 8.250 nan 0.000 0.439 67 K N 0.288 120.694 120.400 0.011 0.000 2.026 67 K HA -0.107 4.216 4.320 0.004 0.000 0.208 67 K C 1.956 178.574 176.600 0.031 0.000 1.048 67 K CA 1.397 57.701 56.287 0.028 0.000 0.929 67 K CB 0.042 32.567 32.500 0.041 0.000 0.713 67 K HN -0.004 nan 8.250 nan 0.000 0.439 68 V N 1.588 121.466 119.914 -0.061 0.000 2.295 68 V HA -0.245 3.877 4.120 0.004 0.000 0.246 68 V C 2.276 178.453 176.094 0.139 0.000 1.049 68 V CA 1.390 63.697 62.300 0.012 0.000 1.024 68 V CB -0.286 31.487 31.823 -0.083 0.000 0.648 68 V HN 0.389 nan 8.190 nan 0.000 0.447 69 L N 0.219 121.524 121.223 0.137 0.000 2.217 69 L HA -0.032 4.310 4.340 0.004 0.000 0.211 69 L C 2.516 179.616 176.870 0.382 0.000 1.107 69 L CA 1.769 56.772 54.840 0.272 0.000 0.783 69 L CB -1.357 40.820 42.059 0.197 0.000 0.919 69 L HN 0.493 nan 8.230 nan 0.000 0.442 70 G N -0.357 108.593 108.800 0.250 0.000 2.418 70 G HA2 -0.239 3.723 3.960 0.004 0.000 0.217 70 G HA3 -0.239 3.723 3.960 0.004 0.000 0.217 70 G C 1.741 176.785 174.900 0.241 0.000 1.158 70 G CA 0.796 46.036 45.100 0.234 0.000 0.771 70 G HN 0.465 nan 8.290 nan 0.000 0.545 71 A N 0.251 123.212 122.820 0.235 0.000 1.930 71 A HA 0.101 4.424 4.320 0.004 0.000 0.217 71 A C 2.153 179.944 177.584 0.344 0.000 1.175 71 A CA 1.463 53.650 52.037 0.250 0.000 0.627 71 A CB -0.515 18.642 19.000 0.262 0.000 0.815 71 A HN 0.401 nan 8.150 nan 0.000 0.443 72 F N 1.436 121.511 119.950 0.210 0.000 2.134 72 F HA -0.161 4.366 4.527 0.001 0.000 0.299 72 F C 2.501 178.350 175.800 0.083 0.000 1.097 72 F CA 1.879 59.973 58.000 0.156 0.000 1.264 72 F CB -0.237 38.813 39.000 0.084 0.000 1.001 72 F HN 0.204 nan 8.300 nan 0.000 0.479 73 S N 0.349 116.241 115.700 0.321 0.000 2.368 73 S HA -0.209 4.264 4.470 0.004 0.000 0.225 73 S C 1.496 176.087 174.600 -0.015 0.000 1.030 73 S CA 1.455 59.762 58.200 0.178 0.000 0.999 73 S CB -0.538 62.974 63.200 0.521 0.000 0.844 73 S HN 0.458 nan 8.310 nan 0.000 0.459 74 D N 1.462 121.890 120.400 0.047 0.000 2.149 74 D HA -0.057 4.586 4.640 0.004 0.000 0.198 74 D C 2.123 178.394 176.300 -0.048 0.000 0.990 74 D CA 1.261 55.266 54.000 0.008 0.000 0.839 74 D CB -0.924 39.878 40.800 0.003 0.000 0.948 74 D HN 0.482 nan 8.370 nan 0.000 0.460 75 G N 0.518 109.246 108.800 -0.121 0.000 2.432 75 G HA2 -0.199 3.763 3.960 0.004 0.000 0.219 75 G HA3 -0.199 3.763 3.960 0.004 0.000 0.219 75 G C 1.487 176.244 174.900 -0.239 0.000 1.135 75 G CA 0.158 45.176 45.100 -0.136 0.000 0.767 75 G HN 0.158 nan 8.290 nan 0.000 0.550 76 L N 1.176 122.166 121.223 -0.389 0.000 2.191 76 L HA 0.081 4.424 4.340 0.004 0.000 0.212 76 L C 3.045 179.726 176.870 -0.314 0.000 1.103 76 L CA 1.382 55.965 54.840 -0.428 0.000 0.769 76 L CB -0.903 40.797 42.059 -0.598 0.000 0.908 76 L HN 0.305 nan 8.230 nan 0.000 0.438 77 A N -2.043 120.585 122.820 -0.320 0.000 2.167 77 A HA -0.071 4.251 4.320 0.004 0.000 0.214 77 A C 0.566 177.668 177.584 -0.804 0.000 1.151 77 A CA 0.595 52.331 52.037 -0.502 0.000 0.735 77 A CB -0.696 17.996 19.000 -0.512 0.000 0.802 77 A HN 0.596 nan 8.150 nan 0.000 0.467 78 H N -1.613 117.352 119.070 -0.176 0.000 2.674 78 H HA 0.303 4.861 4.556 0.003 0.000 0.235 78 H C 0.594 175.826 175.328 -0.159 0.000 1.330 78 H CA -0.624 55.326 56.048 -0.164 0.000 1.052 78 H CB 0.328 29.975 29.762 -0.191 0.000 1.954 78 H HN 0.151 nan 8.280 nan 0.000 0.566 79 L N 0.713 121.864 121.223 -0.120 0.000 2.263 79 L HA -0.163 4.179 4.340 0.004 0.000 0.216 79 L C 1.108 177.918 176.870 -0.100 0.000 1.111 79 L CA 1.648 56.412 54.840 -0.126 0.000 0.773 79 L CB -0.150 41.813 42.059 -0.159 0.000 0.906 79 L HN 0.492 nan 8.230 nan 0.000 0.439 80 D N -1.744 118.608 120.400 -0.080 0.000 2.333 80 D HA -0.033 4.610 4.640 0.004 0.000 0.208 80 D C 0.678 176.935 176.300 -0.071 0.000 0.984 80 D CA 0.509 54.462 54.000 -0.077 0.000 0.873 80 D CB 0.074 40.836 40.800 -0.062 0.000 0.935 80 D HN 0.245 nan 8.370 nan 0.000 0.521 81 N N 0.268 118.938 118.700 -0.051 0.000 2.672 81 N HA 0.152 4.895 4.740 0.004 0.000 0.295 81 N C 0.834 176.298 175.510 -0.076 0.000 1.924 81 N CA -0.045 52.964 53.050 -0.068 0.000 0.851 81 N CB 0.193 38.638 38.487 -0.070 0.000 1.281 81 N HN -0.129 nan 8.380 nan 0.000 0.494 82 L N 0.153 121.346 121.223 -0.050 0.000 2.017 82 L HA -0.134 4.208 4.340 0.004 0.000 0.208 82 L C 2.109 179.013 176.870 0.056 0.000 1.073 82 L CA 1.212 56.075 54.840 0.038 0.000 0.745 82 L CB -0.139 41.946 42.059 0.044 0.000 0.894 82 L HN 0.368 nan 8.230 nan 0.000 0.432 83 K N -0.106 120.263 120.400 -0.051 0.000 2.009 83 K HA -0.158 4.165 4.320 0.004 0.000 0.210 83 K C 2.095 178.666 176.600 -0.048 0.000 1.049 83 K CA 1.497 57.730 56.287 -0.090 0.000 0.929 83 K CB -0.546 31.779 32.500 -0.292 0.000 0.714 83 K HN 0.398 nan 8.250 nan 0.000 0.440 84 G N 0.154 108.902 108.800 -0.086 0.000 2.418 84 G HA2 -0.252 3.710 3.960 0.004 0.000 0.217 84 G HA3 -0.252 3.710 3.960 0.004 0.000 0.217 84 G C 1.446 176.254 174.900 -0.154 0.000 1.158 84 G CA 1.465 46.507 45.100 -0.097 0.000 0.771 84 G HN 0.261 nan 8.290 nan 0.000 0.545 85 T N 0.874 115.283 114.554 -0.242 0.000 2.720 85 T HA -0.099 4.254 4.350 0.004 0.000 0.268 85 T C 1.713 176.100 174.700 -0.522 0.000 1.037 85 T CA 1.072 62.890 62.100 -0.471 0.000 1.144 85 T CB -0.277 68.198 68.868 -0.655 0.000 0.864 85 T HN 0.231 nan 8.240 nan 0.000 0.444 86 F N 0.700 120.587 119.950 -0.105 0.000 2.727 86 F HA 0.533 5.066 4.527 0.010 0.000 0.302 86 F C 2.078 177.854 175.800 -0.039 0.000 1.097 86 F CA -0.758 57.191 58.000 -0.084 0.000 1.330 86 F CB -0.621 38.305 39.000 -0.123 0.000 1.084 86 F HN 0.085 nan 8.300 nan 0.000 0.578 87 A N 0.154 123.027 122.820 0.088 0.000 1.884 87 A HA -0.245 4.077 4.320 0.004 0.000 0.219 87 A C 2.330 179.958 177.584 0.073 0.000 1.197 87 A CA 2.722 54.812 52.037 0.087 0.000 0.637 87 A CB -1.211 17.814 19.000 0.042 0.000 0.827 87 A HN 0.327 nan 8.150 nan 0.000 0.450 88 T N 0.434 115.014 114.554 0.043 0.000 2.708 88 T HA -0.090 4.263 4.350 0.004 0.000 0.266 88 T C 1.830 176.584 174.700 0.091 0.000 1.037 88 T CA 1.501 63.625 62.100 0.041 0.000 1.146 88 T CB -0.422 68.455 68.868 0.014 0.000 0.865 88 T HN 0.359 nan 8.240 nan 0.000 0.435 89 L N 0.983 122.294 121.223 0.146 0.000 2.131 89 L HA -0.092 4.250 4.340 0.004 0.000 0.210 89 L C 2.905 179.952 176.870 0.295 0.000 1.092 89 L CA 0.935 55.929 54.840 0.257 0.000 0.759 89 L CB -0.617 41.623 42.059 0.302 0.000 0.903 89 L HN 0.306 nan 8.230 nan 0.000 0.435 90 S N -0.045 115.769 115.700 0.189 0.000 2.353 90 S HA -0.237 4.235 4.470 0.004 0.000 0.222 90 S C 1.874 176.550 174.600 0.127 0.000 1.035 90 S CA 1.577 59.894 58.200 0.195 0.000 1.025 90 S CB -0.106 63.213 63.200 0.199 0.000 0.902 90 S HN 0.420 nan 8.310 nan 0.000 0.440 91 E N 0.109 120.340 120.200 0.051 0.000 2.085 91 E HA -0.172 4.180 4.350 0.004 0.000 0.194 91 E C 2.106 178.680 176.600 -0.044 0.000 0.994 91 E CA 1.411 57.786 56.400 -0.042 0.000 0.801 91 E CB -0.311 29.370 29.700 -0.031 0.000 0.743 91 E HN 0.470 nan 8.360 nan 0.000 0.453 92 L N 0.534 121.769 121.223 0.020 0.000 2.012 92 L HA -0.199 4.144 4.340 0.004 0.000 0.210 92 L C 1.947 178.763 176.870 -0.089 0.000 1.073 92 L CA 2.046 56.867 54.840 -0.031 0.000 0.748 92 L CB -0.510 41.549 42.059 0.000 0.000 0.891 92 L HN 0.097 nan 8.230 nan 0.000 0.431 93 H N -1.990 117.080 119.070 0.000 0.000 2.423 93 H HA -0.146 4.413 4.556 0.005 0.000 0.297 93 H C 2.342 177.629 175.328 -0.068 0.000 1.075 93 H CA 1.693 57.787 56.048 0.077 0.000 1.342 93 H CB -0.436 29.544 29.762 0.364 0.000 1.395 93 H HN 0.579 nan 8.280 nan 0.000 0.530 94 C N 0.317 119.446 119.300 -0.285 0.000 2.587 94 C HA -0.084 4.379 4.460 0.004 0.000 0.282 94 C C 2.246 177.077 174.990 -0.265 0.000 1.277 94 C CA 0.982 59.614 59.018 -0.643 0.000 1.702 94 C CB -0.448 26.604 27.740 -1.147 0.000 2.113 94 C HN 0.544 nan 8.230 nan 0.000 0.490 95 D N 0.452 120.740 120.400 -0.187 0.000 2.123 95 D HA -0.059 4.584 4.640 0.004 0.000 0.200 95 D C 2.213 178.363 176.300 -0.251 0.000 0.976 95 D CA 1.171 55.110 54.000 -0.100 0.000 0.831 95 D CB -0.325 40.474 40.800 -0.001 0.000 0.974 95 D HN 0.517 nan 8.370 nan 0.000 0.469 96 K N -0.036 120.181 120.400 -0.305 0.000 2.287 96 K HA 0.218 4.540 4.320 0.004 0.000 0.199 96 K C 2.232 178.529 176.600 -0.506 0.000 1.061 96 K CA 0.108 56.201 56.287 -0.323 0.000 0.976 96 K CB 0.240 32.642 32.500 -0.164 0.000 0.898 96 K HN 0.182 nan 8.250 nan 0.000 0.492 97 L N 0.178 121.133 121.223 -0.446 0.000 2.416 97 L HA 0.094 4.437 4.340 0.004 0.000 0.216 97 L C -0.176 176.568 176.870 -0.211 0.000 1.098 97 L CA 0.138 54.796 54.840 -0.305 0.000 0.840 97 L CB -0.477 41.424 42.059 -0.264 0.000 0.981 97 L HN 0.297 nan 8.230 nan 0.000 0.462 98 H N -0.829 118.271 119.070 0.049 0.000 2.770 98 H HA -0.101 4.456 4.556 0.002 0.000 0.309 98 H C -0.295 175.141 175.328 0.180 0.000 1.206 98 H CA 0.149 56.267 56.048 0.118 0.000 1.147 98 H CB -2.212 27.621 29.762 0.119 0.000 1.422 98 H HN 0.071 nan 8.280 nan 0.000 0.420 99 V N 1.462 121.445 119.914 0.114 0.000 2.385 99 V HA 0.034 4.157 4.120 0.004 0.000 0.269 99 V C 1.059 177.149 176.094 -0.007 0.000 1.043 99 V CA -0.539 61.649 62.300 -0.186 0.000 0.906 99 V CB 1.681 33.246 31.823 -0.430 0.000 0.995 99 V HN 0.279 nan 8.190 nan 0.000 0.467 100 D N 7.975 128.381 120.400 0.011 0.000 2.472 100 D HA 0.060 4.702 4.640 0.004 0.000 0.248 100 D C -1.442 174.587 176.300 -0.451 0.000 1.174 100 D CA -1.621 52.330 54.000 -0.082 0.000 0.883 100 D CB 1.725 42.552 40.800 0.045 0.000 1.149 100 D HN 0.244 nan 8.370 nan 0.000 0.488 101 P HA -0.137 nan 4.420 nan 0.000 0.223 101 P C 0.958 177.927 177.300 -0.551 0.000 1.144 101 P CA 0.726 63.326 63.100 -0.833 0.000 0.783 101 P CB 0.275 31.621 31.700 -0.589 0.000 0.771 102 E N 0.716 120.727 120.200 -0.315 0.000 2.160 102 E HA -0.216 4.136 4.350 0.004 0.000 0.195 102 E C 1.537 178.033 176.600 -0.174 0.000 0.991 102 E CA 1.584 57.884 56.400 -0.166 0.000 0.810 102 E CB -1.090 28.567 29.700 -0.072 0.000 0.742 102 E HN 0.263 nan 8.360 nan 0.000 0.466 103 N N -1.011 117.522 118.700 -0.277 0.000 2.205 103 N HA -0.140 4.602 4.740 0.004 0.000 0.186 103 N C 1.110 176.528 175.510 -0.154 0.000 1.015 103 N CA 1.289 54.211 53.050 -0.213 0.000 0.862 103 N CB -0.201 38.123 38.487 -0.272 0.000 0.986 103 N HN 0.166 nan 8.380 nan 0.000 0.429 104 F N 0.873 120.784 119.950 -0.065 0.000 2.186 104 F HA 0.003 4.533 4.527 0.005 0.000 0.299 104 F C 2.216 177.982 175.800 -0.055 0.000 1.090 104 F CA 0.767 58.720 58.000 -0.079 0.000 1.307 104 F CB -0.567 38.355 39.000 -0.130 0.000 1.019 104 F HN -0.085 nan 8.300 nan 0.000 0.489 105 R N 0.172 120.726 120.500 0.089 0.000 2.075 105 R HA -0.055 4.287 4.340 0.004 0.000 0.232 105 R C 2.259 178.562 176.300 0.004 0.000 1.126 105 R CA 0.993 57.118 56.100 0.042 0.000 0.963 105 R CB -0.668 29.637 30.300 0.008 0.000 0.858 105 R HN 0.259 nan 8.270 nan 0.000 0.435 106 L N 0.172 121.360 121.223 -0.058 0.000 2.017 106 L HA -0.202 4.141 4.340 0.004 0.000 0.208 106 L C 2.311 179.175 176.870 -0.009 0.000 1.073 106 L CA 0.925 55.681 54.840 -0.140 0.000 0.745 106 L CB -0.540 41.321 42.059 -0.329 0.000 0.894 106 L HN 0.199 nan 8.230 nan 0.000 0.432 107 L N 0.383 121.628 121.223 0.036 0.000 2.042 107 L HA -0.109 4.233 4.340 0.004 0.000 0.210 107 L C 2.373 179.268 176.870 0.040 0.000 1.076 107 L CA 2.140 57.017 54.840 0.062 0.000 0.749 107 L CB -1.081 41.035 42.059 0.097 0.000 0.893 107 L HN 0.164 nan 8.230 nan 0.000 0.432 108 G N -0.758 108.074 108.800 0.054 0.000 2.440 108 G HA2 -0.333 3.630 3.960 0.004 0.000 0.218 108 G HA3 -0.333 3.630 3.960 0.004 0.000 0.218 108 G C 1.453 176.396 174.900 0.072 0.000 1.154 108 G CA 0.945 46.082 45.100 0.061 0.000 0.767 108 G HN 0.462 nan 8.290 nan 0.000 0.552 109 N N 0.218 118.963 118.700 0.075 0.000 2.142 109 N HA -0.072 4.670 4.740 0.004 0.000 0.186 109 N C 2.346 177.911 175.510 0.092 0.000 1.023 109 N CA 0.976 54.083 53.050 0.094 0.000 0.852 109 N CB -0.483 38.061 38.487 0.094 0.000 0.998 109 N HN 0.195 nan 8.380 nan 0.000 0.424 110 V N 1.465 121.435 119.914 0.092 0.000 2.343 110 V HA -0.168 3.955 4.120 0.004 0.000 0.247 110 V C 2.365 178.466 176.094 0.012 0.000 1.051 110 V CA 0.954 63.296 62.300 0.070 0.000 1.036 110 V CB -0.527 31.352 31.823 0.093 0.000 0.654 110 V HN 0.193 nan 8.190 nan 0.000 0.451 111 L N 0.081 121.301 121.223 -0.004 0.000 2.042 111 L HA -0.145 4.197 4.340 0.004 0.000 0.210 111 L C 2.369 179.204 176.870 -0.058 0.000 1.076 111 L CA 1.926 56.736 54.840 -0.050 0.000 0.749 111 L CB -0.593 41.404 42.059 -0.103 0.000 0.893 111 L HN 0.131 nan 8.230 nan 0.000 0.432 112 V N -1.157 118.763 119.914 0.009 0.000 2.332 112 V HA -0.372 3.751 4.120 0.004 0.000 0.248 112 V C 2.660 178.692 176.094 -0.102 0.000 1.055 112 V CA 1.918 64.234 62.300 0.025 0.000 1.038 112 V CB -0.828 31.120 31.823 0.209 0.000 0.651 112 V HN 0.660 nan 8.190 nan 0.000 0.450 113 C N -0.767 118.518 119.300 -0.025 0.000 2.413 113 C HA -0.132 4.331 4.460 0.004 0.000 0.276 113 C C 2.758 177.698 174.990 -0.083 0.000 1.248 113 C CA 1.007 60.004 59.018 -0.035 0.000 1.742 113 C CB -0.880 26.853 27.740 -0.011 0.000 2.017 113 C HN 0.446 nan 8.230 nan 0.000 0.481 114 V N 0.898 120.759 119.914 -0.088 0.000 2.343 114 V HA -0.220 3.903 4.120 0.004 0.000 0.247 114 V C 2.313 178.332 176.094 -0.126 0.000 1.051 114 V CA 1.922 64.184 62.300 -0.063 0.000 1.036 114 V CB -0.582 31.202 31.823 -0.066 0.000 0.654 114 V HN 0.554 nan 8.190 nan 0.000 0.451 115 L N 0.000 121.050 121.223 -0.289 0.000 2.046 115 L HA -0.155 4.188 4.340 0.004 0.000 0.208 115 L C 2.744 179.302 176.870 -0.520 0.000 1.077 115 L CA 1.624 56.224 54.840 -0.401 0.000 0.747 115 L CB -0.883 40.757 42.059 -0.698 0.000 0.896 115 L HN 0.353 nan 8.230 nan 0.000 0.432 116 A N -0.996 121.370 122.820 -0.756 0.000 1.902 116 A HA -0.284 4.038 4.320 0.004 0.000 0.217 116 A C 2.272 179.839 177.584 -0.028 0.000 1.181 116 A CA 1.775 53.618 52.037 -0.323 0.000 0.623 116 A CB -1.008 17.972 19.000 -0.033 0.000 0.818 116 A HN 0.538 nan 8.150 nan 0.000 0.443 117 H N -1.975 117.015 119.070 -0.134 0.000 2.321 117 H HA -0.227 4.332 4.556 0.005 0.000 0.300 117 H C 2.157 177.403 175.328 -0.136 0.000 1.087 117 H CA 2.135 58.123 56.048 -0.101 0.000 1.319 117 H CB -0.118 29.585 29.762 -0.098 0.000 1.379 117 H HN 0.758 nan 8.280 nan 0.000 0.501 118 H N -0.824 118.031 119.070 -0.358 0.000 2.333 118 H HA -0.093 4.465 4.556 0.004 0.000 0.302 118 H C 1.559 176.489 175.328 -0.662 0.000 1.075 118 H CA 2.071 57.748 56.048 -0.618 0.000 1.348 118 H CB -0.048 29.253 29.762 -0.769 0.000 1.393 118 H HN 0.226 nan 8.280 nan 0.000 0.509 119 F N 0.032 119.984 119.950 0.003 0.000 2.754 119 F HA 0.210 4.739 4.527 0.002 0.000 0.297 119 F C 1.981 177.798 175.800 0.028 0.000 1.122 119 F CA 0.615 58.637 58.000 0.038 0.000 1.400 119 F CB -0.127 38.936 39.000 0.104 0.000 1.117 119 F HN 0.470 nan 8.300 nan 0.000 0.587 120 G N 1.723 110.599 108.800 0.127 0.000 2.611 120 G HA2 -0.493 3.470 3.960 0.004 0.000 0.301 120 G HA3 -0.493 3.470 3.960 0.004 0.000 0.301 120 G C 1.304 176.315 174.900 0.185 0.000 1.233 120 G CA 0.782 45.949 45.100 0.111 0.000 0.993 120 G HN 0.470 nan 8.290 nan 0.000 0.553 121 K N 0.902 121.381 120.400 0.131 0.000 2.281 121 K HA -0.037 4.286 4.320 0.004 0.000 0.203 121 K C 2.011 178.695 176.600 0.141 0.000 1.046 121 K CA 2.373 58.733 56.287 0.120 0.000 0.938 121 K CB -0.256 32.291 32.500 0.078 0.000 0.737 121 K HN 0.689 nan 8.250 nan 0.000 0.458 122 E N 0.039 120.346 120.200 0.179 0.000 2.268 122 E HA -0.141 4.211 4.350 0.004 0.000 0.195 122 E C 0.098 176.814 176.600 0.193 0.000 0.995 122 E CA 0.396 56.895 56.400 0.164 0.000 0.836 122 E CB -0.127 29.678 29.700 0.175 0.000 0.763 122 E HN 0.305 nan 8.360 nan 0.000 0.491 123 F N 3.376 123.384 119.950 0.096 0.000 2.626 123 F HA 0.032 4.559 4.527 0.000 0.000 0.353 123 F C 0.646 176.490 175.800 0.072 0.000 1.230 123 F CA -0.401 57.646 58.000 0.079 0.000 1.298 123 F CB -0.421 38.647 39.000 0.113 0.000 1.670 123 F HN -0.212 nan 8.300 nan 0.000 0.633 124 T N 1.417 115.923 114.554 -0.080 0.000 2.766 124 T HA 0.203 4.556 4.350 0.004 0.000 0.295 124 T C -1.523 173.077 174.700 -0.166 0.000 1.024 124 T CA -1.389 60.667 62.100 -0.073 0.000 1.018 124 T CB 1.094 69.940 68.868 -0.037 0.000 1.002 124 T HN 0.161 nan 8.240 nan 0.000 0.532 125 P HA -0.051 nan 4.420 nan 0.000 0.215 125 P C -1.446 175.795 177.300 -0.098 0.000 1.163 125 P CA 1.454 64.511 63.100 -0.072 0.000 0.894 125 P CB -1.144 30.543 31.700 -0.022 0.000 0.791 126 P HA -0.099 nan 4.420 nan 0.000 0.217 126 P C 1.572 178.816 177.300 -0.093 0.000 1.150 126 P CA 1.038 64.098 63.100 -0.067 0.000 0.832 126 P CB -0.443 31.231 31.700 -0.044 0.000 0.787 127 V N 0.089 119.908 119.914 -0.157 0.000 2.358 127 V HA -0.264 3.859 4.120 0.004 0.000 0.246 127 V C 2.752 178.692 176.094 -0.258 0.000 1.047 127 V CA 1.931 64.126 62.300 -0.174 0.000 1.035 127 V CB -1.262 30.436 31.823 -0.209 0.000 0.658 127 V HN 0.193 nan 8.190 nan 0.000 0.452 128 Q N 0.277 119.738 119.800 -0.564 0.000 2.061 128 Q HA -0.256 4.087 4.340 0.004 0.000 0.204 128 Q C 2.242 178.229 176.000 -0.022 0.000 0.984 128 Q CA 2.296 57.844 55.803 -0.425 0.000 0.846 128 Q CB -0.332 28.236 28.738 -0.284 0.000 0.902 128 Q HN 0.603 nan 8.270 nan 0.000 0.421 129 A N 0.851 123.648 122.820 -0.038 0.000 1.908 129 A HA -0.165 4.158 4.320 0.004 0.000 0.218 129 A C 2.304 179.903 177.584 0.026 0.000 1.181 129 A CA 1.918 53.962 52.037 0.012 0.000 0.627 129 A CB -1.028 17.968 19.000 -0.007 0.000 0.818 129 A HN 0.609 nan 8.150 nan 0.000 0.445 130 A N -1.752 121.071 122.820 0.004 0.000 1.898 130 A HA -0.065 4.258 4.320 0.004 0.000 0.216 130 A C 2.091 179.644 177.584 -0.052 0.000 1.181 130 A CA 1.509 53.521 52.037 -0.041 0.000 0.620 130 A CB -0.763 18.190 19.000 -0.078 0.000 0.819 130 A HN 0.574 nan 8.150 nan 0.000 0.442 131 Y N 0.138 120.471 120.300 0.054 0.000 2.293 131 Y HA -0.178 4.372 4.550 0.001 0.000 0.291 131 Y C 2.809 178.791 175.900 0.137 0.000 1.137 131 Y CA 1.652 59.839 58.100 0.145 0.000 1.202 131 Y CB 0.010 38.647 38.460 0.295 0.000 0.990 131 Y HN 0.312 nan 8.280 nan 0.000 0.537 132 Q N 0.435 120.377 119.800 0.237 0.000 2.124 132 Q HA -0.183 4.160 4.340 0.004 0.000 0.202 132 Q C 2.012 178.076 176.000 0.106 0.000 0.977 132 Q CA 1.336 57.240 55.803 0.169 0.000 0.850 132 Q CB -0.234 28.580 28.738 0.127 0.000 0.901 132 Q HN 0.513 nan 8.270 nan 0.000 0.429 133 K N -0.026 120.411 120.400 0.063 0.000 2.057 133 K HA -0.084 4.239 4.320 0.004 0.000 0.207 133 K C 2.226 178.830 176.600 0.007 0.000 1.049 133 K CA 1.188 57.490 56.287 0.025 0.000 0.931 133 K CB -0.086 32.414 32.500 0.001 0.000 0.714 133 K HN -0.009 nan 8.250 nan 0.000 0.440 134 V N 1.033 120.940 119.914 -0.011 0.000 2.261 134 V HA -0.228 3.895 4.120 0.004 0.000 0.246 134 V C 2.278 178.396 176.094 0.041 0.000 1.047 134 V CA 1.503 63.777 62.300 -0.043 0.000 1.015 134 V CB -0.344 31.398 31.823 -0.134 0.000 0.642 134 V HN 0.107 nan 8.190 nan 0.000 0.446 135 V N 0.025 120.033 119.914 0.157 0.000 2.332 135 V HA -0.283 3.840 4.120 0.004 0.000 0.248 135 V C 2.660 178.814 176.094 0.099 0.000 1.055 135 V CA 2.155 64.576 62.300 0.203 0.000 1.038 135 V CB -0.800 31.165 31.823 0.236 0.000 0.651 135 V HN 0.574 nan 8.190 nan 0.000 0.450 136 A N -0.114 122.747 122.820 0.067 0.000 1.902 136 A HA -0.076 4.247 4.320 0.004 0.000 0.217 136 A C 2.395 179.979 177.584 -0.000 0.000 1.181 136 A CA 1.878 53.937 52.037 0.037 0.000 0.623 136 A CB -1.225 17.798 19.000 0.037 0.000 0.818 136 A HN 0.543 nan 8.150 nan 0.000 0.443 137 G N -0.340 108.449 108.800 -0.019 0.000 2.459 137 G HA2 -0.176 3.786 3.960 0.004 0.000 0.217 137 G HA3 -0.176 3.786 3.960 0.004 0.000 0.217 137 G C 1.542 176.385 174.900 -0.096 0.000 1.183 137 G CA 1.433 46.498 45.100 -0.058 0.000 0.776 137 G HN 0.324 nan 8.290 nan 0.000 0.552 138 V N 1.641 121.479 119.914 -0.127 0.000 2.295 138 V HA -0.147 3.975 4.120 0.004 0.000 0.246 138 V C 3.363 179.265 176.094 -0.320 0.000 1.049 138 V CA 2.165 64.292 62.300 -0.287 0.000 1.024 138 V CB -1.014 30.642 31.823 -0.277 0.000 0.648 138 V HN 0.497 nan 8.190 nan 0.000 0.447 139 A N -0.154 122.577 122.820 -0.148 0.000 1.908 139 A HA -0.259 4.064 4.320 0.004 0.000 0.218 139 A C 2.144 179.691 177.584 -0.062 0.000 1.181 139 A CA 2.091 54.079 52.037 -0.082 0.000 0.627 139 A CB -0.758 18.287 19.000 0.074 0.000 0.818 139 A HN 0.628 nan 8.150 nan 0.000 0.445 140 N N 0.023 118.696 118.700 -0.045 0.000 2.120 140 N HA -0.142 4.601 4.740 0.004 0.000 0.188 140 N C 2.034 177.538 175.510 -0.010 0.000 1.024 140 N CA 1.296 54.342 53.050 -0.007 0.000 0.852 140 N CB -0.238 38.244 38.487 -0.007 0.000 1.003 140 N HN 0.473 nan 8.380 nan 0.000 0.424 141 A N 1.481 124.251 122.820 -0.083 0.000 1.908 141 A HA -0.096 4.226 4.320 0.004 0.000 0.218 141 A C 2.266 179.826 177.584 -0.040 0.000 1.181 141 A CA 1.016 53.022 52.037 -0.052 0.000 0.627 141 A CB -0.711 18.284 19.000 -0.008 0.000 0.818 141 A HN 0.219 nan 8.150 nan 0.000 0.445 142 L N -1.197 119.870 121.223 -0.260 0.000 2.217 142 L HA -0.092 4.251 4.340 0.004 0.000 0.211 142 L C 2.739 179.634 176.870 0.041 0.000 1.107 142 L CA 0.793 55.425 54.840 -0.347 0.000 0.783 142 L CB -0.214 41.145 42.059 -1.167 0.000 0.919 142 L HN 0.445 nan 8.230 nan 0.000 0.442 143 A N -2.063 120.820 122.820 0.105 0.000 2.178 143 A HA -0.131 4.192 4.320 0.004 0.000 0.211 143 A C 2.059 179.820 177.584 0.296 0.000 1.157 143 A CA 0.189 52.303 52.037 0.129 0.000 0.780 143 A CB -0.692 18.313 19.000 0.010 0.000 0.828 143 A HN 0.414 nan 8.150 nan 0.000 0.476 144 H N 0.576 119.742 119.070 0.161 0.000 2.353 144 H HA -0.079 4.477 4.556 0.001 0.000 0.298 144 H C 0.607 176.034 175.328 0.165 0.000 1.103 144 H CA 1.526 57.652 56.048 0.130 0.000 1.293 144 H CB 0.255 30.060 29.762 0.072 0.000 1.372 144 H HN 0.193 nan 8.280 nan 0.000 0.501 145 K N 0.666 121.164 120.400 0.163 0.000 2.437 145 K HA 0.016 4.338 4.320 0.004 0.000 0.198 145 K C -0.552 176.079 176.600 0.052 0.000 1.024 145 K CA -0.188 56.106 56.287 0.012 0.000 1.148 145 K CB -0.381 32.117 32.500 -0.002 0.000 0.860 145 K HN 0.229 nan 8.250 nan 0.000 0.515 146 Y N 1.766 122.104 120.300 0.065 0.000 2.411 146 Y HA 0.024 4.584 4.550 0.017 0.000 0.333 146 Y C 1.202 177.229 175.900 0.212 0.000 1.186 146 Y CA 0.180 58.382 58.100 0.170 0.000 1.381 146 Y CB 0.452 38.997 38.460 0.142 0.000 1.273 146 Y HN 0.294 nan 8.280 nan 0.000 0.546 147 H N 0.000 119.127 119.070 0.095 0.000 2.539 147 H HA 0.000 4.558 4.556 0.003 0.000 0.296 147 H CA 0.000 56.082 56.048 0.057 0.000 1.023 147 H CB 0.000 29.768 29.762 0.010 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496