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 2yrs_1_B DATA FIRST_RESID 2 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK QFTPPVQAAY 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.108 176.094 0.023 0.000 1.182 2 V CA 0.000 62.304 62.300 0.007 0.000 1.235 2 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 3 H N 4.409 123.453 119.070 -0.043 0.000 2.519 3 H HA 0.697 5.253 4.556 0.000 0.000 0.316 3 H C -1.284 174.013 175.328 -0.052 0.000 1.065 3 H CA -0.360 55.661 56.048 -0.045 0.000 1.264 3 H CB 1.634 31.375 29.762 -0.035 0.000 1.413 3 H HN 0.472 nan 8.280 nan 0.000 0.465 4 L N 4.994 125.833 121.223 -0.640 0.000 2.322 4 L HA 0.180 4.514 4.340 -0.010 0.000 0.281 4 L C 1.116 177.606 176.870 -0.633 0.000 1.014 4 L CA -0.978 53.572 54.840 -0.483 0.000 0.815 4 L CB 1.865 43.743 42.059 -0.300 0.000 1.247 4 L HN 0.692 nan 8.230 nan 0.000 0.421 5 T N -0.318 114.031 114.554 -0.342 0.000 2.788 5 T HA 0.031 4.375 4.350 -0.010 0.000 0.333 5 T C -1.764 172.852 174.700 -0.140 0.000 1.090 5 T CA -0.770 61.240 62.100 -0.150 0.000 1.094 5 T CB 0.444 69.287 68.868 -0.042 0.000 0.999 5 T HN 0.400 nan 8.240 nan 0.000 0.549 6 P HA -0.062 nan 4.420 nan 0.000 0.217 6 P C 1.271 178.532 177.300 -0.066 0.000 1.150 6 P CA 1.359 64.419 63.100 -0.067 0.000 0.832 6 P CB -0.063 31.617 31.700 -0.034 0.000 0.787 7 E N -0.133 120.034 120.200 -0.056 0.000 2.216 7 E HA -0.103 4.241 4.350 -0.010 0.000 0.192 7 E C 1.740 178.303 176.600 -0.062 0.000 0.988 7 E CA 0.743 57.114 56.400 -0.048 0.000 0.834 7 E CB -0.953 28.727 29.700 -0.033 0.000 0.772 7 E HN 0.280 nan 8.360 nan 0.000 0.479 8 E N 1.476 121.625 120.200 -0.085 0.000 2.047 8 E HA -0.146 4.198 4.350 -0.010 0.000 0.191 8 E C 1.932 178.451 176.600 -0.135 0.000 0.987 8 E CA 1.046 57.380 56.400 -0.110 0.000 0.799 8 E CB -0.066 29.556 29.700 -0.130 0.000 0.752 8 E HN 0.205 nan 8.360 nan 0.000 0.449 9 K N 0.511 120.824 120.400 -0.144 0.000 2.063 9 K HA -0.115 4.199 4.320 -0.010 0.000 0.208 9 K C 2.402 178.942 176.600 -0.101 0.000 1.048 9 K CA 1.510 57.710 56.287 -0.145 0.000 0.928 9 K CB -0.029 32.389 32.500 -0.137 0.000 0.713 9 K HN -0.039 nan 8.250 nan 0.000 0.442 10 S N 0.840 116.496 115.700 -0.072 0.000 2.356 10 S HA -0.151 4.313 4.470 -0.010 0.000 0.223 10 S C 2.148 176.735 174.600 -0.021 0.000 1.032 10 S CA 1.189 59.365 58.200 -0.040 0.000 1.005 10 S CB -0.287 62.894 63.200 -0.031 0.000 0.867 10 S HN 0.435 nan 8.310 nan 0.000 0.449 11 A N 1.265 124.068 122.820 -0.027 0.000 1.908 11 A HA -0.081 4.233 4.320 -0.010 0.000 0.218 11 A C 2.372 179.990 177.584 0.057 0.000 1.181 11 A CA 1.679 53.718 52.037 0.004 0.000 0.627 11 A CB -0.979 18.014 19.000 -0.012 0.000 0.818 11 A HN 0.342 nan 8.150 nan 0.000 0.445 12 V N -0.660 119.236 119.914 -0.030 0.000 2.307 12 V HA -0.201 3.913 4.120 -0.010 0.000 0.245 12 V C 2.758 178.925 176.094 0.123 0.000 1.045 12 V CA 2.462 64.709 62.300 -0.088 0.000 1.024 12 V CB -1.079 30.476 31.823 -0.447 0.000 0.651 12 V HN 0.605 nan 8.190 nan 0.000 0.449 13 T N 0.327 114.905 114.554 0.039 0.000 2.788 13 T HA -0.155 4.189 4.350 -0.010 0.000 0.268 13 T C 1.900 176.692 174.700 0.154 0.000 1.044 13 T CA 1.586 63.741 62.100 0.091 0.000 1.139 13 T CB -0.341 68.532 68.868 0.009 0.000 0.867 13 T HN 0.554 nan 8.240 nan 0.000 0.454 14 A N 0.450 123.333 122.820 0.106 0.000 2.067 14 A HA 0.229 4.543 4.320 -0.010 0.000 0.217 14 A C 2.193 179.818 177.584 0.068 0.000 1.156 14 A CA 0.590 52.673 52.037 0.077 0.000 0.683 14 A CB -0.428 18.593 19.000 0.036 0.000 0.808 14 A HN 0.444 nan 8.150 nan 0.000 0.455 15 L N -1.726 119.568 121.223 0.117 0.000 2.202 15 L HA -0.019 4.315 4.340 -0.010 0.000 0.205 15 L C 2.323 179.223 176.870 0.049 0.000 1.083 15 L CA 0.884 55.696 54.840 -0.047 0.000 0.790 15 L CB -0.385 41.695 42.059 0.035 0.000 0.942 15 L HN 0.780 nan 8.230 nan 0.000 0.452 16 W N 0.962 122.326 121.300 0.107 0.000 2.402 16 W HA -0.118 4.538 4.660 -0.007 0.000 0.286 16 W C 1.790 178.375 176.519 0.111 0.000 1.221 16 W CA 1.321 58.763 57.345 0.162 0.000 1.257 16 W CB -0.154 29.441 29.460 0.225 0.000 1.120 16 W HN 0.237 nan 8.180 nan 0.000 0.551 17 G N 0.826 109.720 108.800 0.157 0.000 2.470 17 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.220 17 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.220 17 G C 1.428 176.333 174.900 0.007 0.000 1.121 17 G CA 0.642 45.782 45.100 0.067 0.000 0.766 17 G HN 0.293 nan 8.290 nan 0.000 0.553 18 K N -0.171 120.240 120.400 0.017 0.000 2.404 18 K HA 0.221 4.535 4.320 -0.010 0.000 0.194 18 K C 0.085 176.747 176.600 0.103 0.000 1.023 18 K CA -0.265 56.086 56.287 0.106 0.000 1.094 18 K CB 0.892 33.534 32.500 0.236 0.000 0.841 18 K HN 0.121 nan 8.250 nan 0.000 0.523 19 V N 2.960 122.793 119.914 -0.134 0.000 2.530 19 V HA 0.025 4.139 4.120 -0.010 0.000 0.282 19 V C -0.120 175.748 176.094 -0.375 0.000 1.048 19 V CA -0.751 61.335 62.300 -0.358 0.000 0.997 19 V CB 0.913 32.169 31.823 -0.945 0.000 0.987 19 V HN 0.230 nan 8.190 nan 0.000 0.477 20 N N 4.810 123.306 118.700 -0.339 0.000 2.462 20 N HA 0.185 4.919 4.740 -0.010 0.000 0.242 20 N C 0.553 175.913 175.510 -0.251 0.000 1.010 20 N CA -0.184 52.719 53.050 -0.244 0.000 0.939 20 N CB 1.647 40.029 38.487 -0.177 0.000 1.127 20 N HN 0.299 nan 8.380 nan 0.000 0.509 21 V N 3.097 122.897 119.914 -0.190 0.000 2.407 21 V HA -0.219 3.895 4.120 -0.010 0.000 0.248 21 V C 1.266 177.323 176.094 -0.062 0.000 1.055 21 V CA 1.721 63.958 62.300 -0.105 0.000 1.049 21 V CB -0.609 31.229 31.823 0.026 0.000 0.662 21 V HN 0.636 nan 8.190 nan 0.000 0.455 22 D N -0.013 120.351 120.400 -0.059 0.000 2.108 22 D HA -0.250 4.384 4.640 -0.010 0.000 0.190 22 D C 2.215 178.471 176.300 -0.073 0.000 0.995 22 D CA 1.978 55.948 54.000 -0.050 0.000 0.834 22 D CB -0.277 40.496 40.800 -0.045 0.000 0.967 22 D HN 0.639 nan 8.370 nan 0.000 0.446 23 E N 0.384 120.521 120.200 -0.105 0.000 2.031 23 E HA -0.171 4.173 4.350 -0.010 0.000 0.193 23 E C 2.067 178.585 176.600 -0.137 0.000 0.994 23 E CA 1.162 57.490 56.400 -0.119 0.000 0.800 23 E CB -0.075 29.539 29.700 -0.143 0.000 0.752 23 E HN 0.095 nan 8.360 nan 0.000 0.447 24 V N 1.025 120.823 119.914 -0.193 0.000 2.427 24 V HA -0.157 3.957 4.120 -0.010 0.000 0.248 24 V C 2.450 178.477 176.094 -0.112 0.000 1.051 24 V CA 1.846 64.028 62.300 -0.196 0.000 1.048 24 V CB -0.810 30.841 31.823 -0.286 0.000 0.666 24 V HN 0.539 nan 8.190 nan 0.000 0.456 25 G N 0.079 108.832 108.800 -0.079 0.000 2.433 25 G HA2 -0.140 3.814 3.960 -0.010 0.000 0.216 25 G HA3 -0.140 3.814 3.960 -0.010 0.000 0.216 25 G C 1.648 176.522 174.900 -0.044 0.000 1.186 25 G CA 0.910 45.985 45.100 -0.041 0.000 0.779 25 G HN 0.562 nan 8.290 nan 0.000 0.543 26 G N 0.387 109.159 108.800 -0.046 0.000 2.421 26 G HA2 -0.144 3.810 3.960 -0.010 0.000 0.216 26 G HA3 -0.144 3.810 3.960 -0.010 0.000 0.216 26 G C 1.643 176.517 174.900 -0.044 0.000 1.171 26 G CA 1.119 46.196 45.100 -0.039 0.000 0.775 26 G HN 0.347 nan 8.290 nan 0.000 0.543 27 E N 0.806 120.972 120.200 -0.056 0.000 2.070 27 E HA -0.170 4.173 4.350 -0.010 0.000 0.197 27 E C 2.960 179.530 176.600 -0.050 0.000 1.004 27 E CA 1.261 57.630 56.400 -0.052 0.000 0.805 27 E CB -0.505 29.162 29.700 -0.055 0.000 0.744 27 E HN 0.352 nan 8.360 nan 0.000 0.451 28 A N 0.990 123.778 122.820 -0.054 0.000 1.873 28 A HA -0.158 4.156 4.320 -0.010 0.000 0.215 28 A C 2.268 179.837 177.584 -0.025 0.000 1.186 28 A CA 1.297 53.307 52.037 -0.045 0.000 0.616 28 A CB -0.687 18.276 19.000 -0.061 0.000 0.823 28 A HN 0.241 nan 8.150 nan 0.000 0.442 29 L N 0.114 121.323 121.223 -0.023 0.000 2.046 29 L HA -0.034 4.300 4.340 -0.010 0.000 0.208 29 L C 2.437 179.289 176.870 -0.029 0.000 1.077 29 L CA 2.295 57.129 54.840 -0.010 0.000 0.747 29 L CB -1.012 41.042 42.059 -0.007 0.000 0.896 29 L HN 0.326 nan 8.230 nan 0.000 0.432 30 G N -1.102 107.676 108.800 -0.038 0.000 2.418 30 G HA2 -0.239 3.715 3.960 -0.010 0.000 0.217 30 G HA3 -0.239 3.715 3.960 -0.010 0.000 0.217 30 G C 1.751 176.623 174.900 -0.047 0.000 1.158 30 G CA 0.644 45.719 45.100 -0.042 0.000 0.771 30 G HN 0.352 nan 8.290 nan 0.000 0.545 31 R N -0.597 119.873 120.500 -0.049 0.000 2.091 31 R HA -0.046 4.288 4.340 -0.010 0.000 0.238 31 R C 2.482 178.748 176.300 -0.057 0.000 1.136 31 R CA 1.145 57.205 56.100 -0.067 0.000 0.959 31 R CB -0.580 29.679 30.300 -0.070 0.000 0.856 31 R HN 0.362 nan 8.270 nan 0.000 0.437 32 L N 0.904 122.126 121.223 -0.001 0.000 2.013 32 L HA -0.203 4.131 4.340 -0.010 0.000 0.212 32 L C 1.875 178.750 176.870 0.008 0.000 1.073 32 L CA 1.731 56.613 54.840 0.070 0.000 0.753 32 L CB -0.415 41.692 42.059 0.081 0.000 0.890 32 L HN 0.092 nan 8.230 nan 0.000 0.432 33 L N -1.640 119.573 121.223 -0.017 0.000 2.201 33 L HA -0.092 4.242 4.340 -0.010 0.000 0.212 33 L C 2.341 179.165 176.870 -0.077 0.000 1.105 33 L CA 1.101 55.926 54.840 -0.025 0.000 0.775 33 L CB -0.895 41.156 42.059 -0.013 0.000 0.913 33 L HN 0.119 nan 8.230 nan 0.000 0.440 34 V N -1.907 117.946 119.914 -0.103 0.000 2.374 34 V HA -0.105 4.009 4.120 -0.010 0.000 0.241 34 V C 2.282 178.248 176.094 -0.214 0.000 1.034 34 V CA 0.944 63.169 62.300 -0.124 0.000 1.037 34 V CB -0.006 31.755 31.823 -0.104 0.000 0.682 34 V HN 0.147 nan 8.190 nan 0.000 0.463 35 V N -1.254 118.467 119.914 -0.323 0.000 2.548 35 V HA -0.114 4.000 4.120 -0.010 0.000 0.249 35 V C 0.683 176.212 176.094 -0.942 0.000 1.055 35 V CA 1.349 63.289 62.300 -0.601 0.000 1.065 35 V CB -0.624 30.778 31.823 -0.701 0.000 0.681 35 V HN 0.626 nan 8.190 nan 0.000 0.462 36 Y N -0.091 119.952 120.300 -0.429 0.000 2.662 36 Y HA 0.396 4.941 4.550 -0.009 0.000 0.358 36 Y C -1.877 173.463 175.900 -0.933 0.000 1.041 36 Y CA -2.727 54.752 58.100 -1.036 0.000 1.184 36 Y CB 0.615 38.352 38.460 -1.205 0.000 1.114 36 Y HN 0.124 nan 8.280 nan 0.000 0.650 37 P HA -0.142 nan 4.420 nan 0.000 0.228 37 P C 0.942 178.252 177.300 0.016 0.000 1.151 37 P CA 1.154 64.197 63.100 -0.096 0.000 0.770 37 P CB -0.119 31.592 31.700 0.019 0.000 0.786 38 W N 0.564 121.914 121.300 0.083 0.000 2.519 38 W HA -0.019 4.634 4.660 -0.011 0.000 0.266 38 W C 1.600 178.131 176.519 0.019 0.000 1.253 38 W CA 1.306 58.668 57.345 0.027 0.000 1.274 38 W CB -2.321 27.149 29.460 0.016 0.000 1.114 38 W HN -0.089 nan 8.180 nan 0.000 0.596 39 T N -1.451 113.025 114.554 -0.130 0.000 3.007 39 T HA -0.189 4.155 4.350 -0.010 0.000 0.270 39 T C 1.499 176.319 174.700 0.200 0.000 1.107 39 T CA 1.466 63.618 62.100 0.086 0.000 1.118 39 T CB -0.577 68.328 68.868 0.062 0.000 0.889 39 T HN 0.432 nan 8.240 nan 0.000 0.506 40 Q N 1.255 121.132 119.800 0.127 0.000 2.308 40 Q HA -0.174 4.160 4.340 -0.010 0.000 0.209 40 Q C 2.500 178.495 176.000 -0.009 0.000 0.985 40 Q CA 1.518 57.418 55.803 0.161 0.000 0.881 40 Q CB -0.430 28.367 28.738 0.099 0.000 0.917 40 Q HN 0.790 nan 8.270 nan 0.000 0.443 41 R N -0.115 120.270 120.500 -0.193 0.000 2.170 41 R HA -0.175 4.159 4.340 -0.010 0.000 0.242 41 R C 1.148 177.107 176.300 -0.569 0.000 1.145 41 R CA 1.679 57.536 56.100 -0.405 0.000 0.984 41 R CB -0.541 29.413 30.300 -0.576 0.000 0.869 41 R HN 0.208 nan 8.270 nan 0.000 0.455 42 F N -0.091 119.611 119.950 -0.413 0.000 2.615 42 F HA 0.193 4.714 4.527 -0.010 0.000 0.297 42 F C 0.551 175.800 175.800 -0.918 0.000 1.124 42 F CA 0.163 57.717 58.000 -0.745 0.000 1.451 42 F CB 0.218 38.566 39.000 -1.087 0.000 1.103 42 F HN -0.111 nan 8.300 nan 0.000 0.569 43 F N 0.029 119.845 119.950 -0.223 0.000 2.879 43 F HA 0.222 4.742 4.527 -0.011 0.000 0.354 43 F C 1.523 177.186 175.800 -0.228 0.000 1.291 43 F CA -1.062 56.608 58.000 -0.550 0.000 1.238 43 F CB -0.799 37.664 39.000 -0.895 0.000 1.005 43 F HN 0.040 nan 8.300 nan 0.000 0.508 44 E N -0.484 119.717 120.200 0.002 0.000 2.204 44 E HA -0.178 4.166 4.350 -0.010 0.000 0.194 44 E C 2.128 178.801 176.600 0.120 0.000 0.989 44 E CA 1.418 57.849 56.400 0.053 0.000 0.824 44 E CB -0.226 29.479 29.700 0.007 0.000 0.756 44 E HN 0.361 nan 8.360 nan 0.000 0.477 45 S N 0.325 116.121 115.700 0.159 0.000 2.423 45 S HA -0.119 4.345 4.470 -0.010 0.000 0.231 45 S C 1.609 176.436 174.600 0.378 0.000 1.014 45 S CA 0.423 58.767 58.200 0.240 0.000 0.965 45 S CB -0.510 62.837 63.200 0.245 0.000 0.785 45 S HN 0.246 nan 8.310 nan 0.000 0.495 46 F N 2.705 122.719 119.950 0.107 0.000 2.451 46 F HA 0.352 4.873 4.527 -0.010 0.000 0.299 46 F C 1.985 177.813 175.800 0.047 0.000 1.101 46 F CA -0.030 58.015 58.000 0.076 0.000 1.436 46 F CB -0.997 38.050 39.000 0.078 0.000 1.074 46 F HN 0.584 nan 8.300 nan 0.000 0.553 47 G N -0.344 108.593 108.800 0.227 0.000 2.378 47 G HA2 -0.189 3.765 3.960 -0.010 0.000 0.198 47 G HA3 -0.189 3.765 3.960 -0.010 0.000 0.198 47 G C -1.220 173.743 174.900 0.107 0.000 1.223 47 G CA -0.559 44.618 45.100 0.129 0.000 1.088 47 G HN 0.074 nan 8.290 nan 0.000 0.530 48 D N 0.697 121.141 120.400 0.073 0.000 2.339 48 D HA 0.539 5.173 4.640 -0.010 0.000 0.256 48 D C 1.192 177.526 176.300 0.056 0.000 1.214 48 D CA 0.045 54.078 54.000 0.055 0.000 0.877 48 D CB 0.531 41.352 40.800 0.036 0.000 1.111 48 D HN 0.413 nan 8.370 nan 0.000 0.478 49 L N 2.705 123.961 121.223 0.055 0.000 3.122 49 L HA 0.074 4.408 4.340 -0.010 0.000 0.274 49 L C 1.656 178.545 176.870 0.031 0.000 1.222 49 L CA -0.071 54.799 54.840 0.051 0.000 1.028 49 L CB 0.281 42.383 42.059 0.072 0.000 1.386 49 L HN 0.341 nan 8.230 nan 0.000 0.578 50 S N -1.586 114.129 115.700 0.026 0.000 2.481 50 S HA -0.025 4.439 4.470 -0.010 0.000 0.231 50 S C 0.997 175.602 174.600 0.009 0.000 0.996 50 S CA 0.581 58.792 58.200 0.019 0.000 0.942 50 S CB -0.420 62.791 63.200 0.018 0.000 0.768 50 S HN 0.492 nan 8.310 nan 0.000 0.520 51 T N -2.489 112.068 114.554 0.004 0.000 2.900 51 T HA 0.522 4.866 4.350 -0.010 0.000 0.303 51 T C -2.749 171.944 174.700 -0.012 0.000 1.142 51 T CA -1.822 60.275 62.100 -0.005 0.000 1.007 51 T CB 1.937 70.802 68.868 -0.005 0.000 1.156 51 T HN -0.216 nan 8.240 nan 0.000 0.490 52 P HA -0.076 nan 4.420 nan 0.000 0.216 52 P C 0.761 178.046 177.300 -0.025 0.000 1.153 52 P CA 1.308 64.389 63.100 -0.031 0.000 0.858 52 P CB 0.024 31.699 31.700 -0.042 0.000 0.789 53 D N -0.461 119.927 120.400 -0.019 0.000 2.149 53 D HA -0.056 4.578 4.640 -0.010 0.000 0.201 53 D C 2.094 178.387 176.300 -0.011 0.000 0.972 53 D CA 1.357 55.347 54.000 -0.017 0.000 0.835 53 D CB -0.885 39.907 40.800 -0.014 0.000 0.966 53 D HN 0.095 nan 8.370 nan 0.000 0.476 54 A N 0.697 123.514 122.820 -0.006 0.000 1.908 54 A HA -0.153 4.161 4.320 -0.010 0.000 0.218 54 A C 2.484 180.070 177.584 0.004 0.000 1.181 54 A CA 1.378 53.416 52.037 0.002 0.000 0.627 54 A CB -0.745 18.260 19.000 0.009 0.000 0.818 54 A HN 0.154 nan 8.150 nan 0.000 0.445 55 V N -0.046 119.868 119.914 -0.000 0.000 2.283 55 V HA -0.224 3.890 4.120 -0.010 0.000 0.243 55 V C 2.611 178.699 176.094 -0.010 0.000 1.039 55 V CA 1.877 64.178 62.300 0.001 0.000 1.016 55 V CB -0.632 31.185 31.823 -0.009 0.000 0.650 55 V HN 0.505 nan 8.190 nan 0.000 0.449 56 M N 0.556 120.144 119.600 -0.020 0.000 2.296 56 M HA 0.005 4.479 4.480 -0.010 0.000 0.265 56 M C 2.154 178.440 176.300 -0.024 0.000 1.064 56 M CA 1.734 57.018 55.300 -0.026 0.000 1.109 56 M CB -1.645 30.936 32.600 -0.031 0.000 1.396 56 M HN 0.434 nan 8.290 nan 0.000 0.430 57 G N 0.204 108.992 108.800 -0.019 0.000 2.551 57 G HA2 -0.107 3.847 3.960 -0.010 0.000 0.216 57 G HA3 -0.107 3.847 3.960 -0.010 0.000 0.216 57 G C 0.826 175.712 174.900 -0.023 0.000 1.137 57 G CA -0.223 44.865 45.100 -0.020 0.000 0.798 57 G HN 0.417 nan 8.290 nan 0.000 0.536 58 N N 1.542 120.232 118.700 -0.016 0.000 2.359 58 N HA 0.008 4.742 4.740 -0.010 0.000 0.261 58 N C -1.108 174.369 175.510 -0.055 0.000 1.267 58 N CA -0.847 52.190 53.050 -0.021 0.000 0.864 58 N CB 1.971 40.466 38.487 0.013 0.000 1.063 58 N HN 0.062 nan 8.380 nan 0.000 0.474 59 P HA -0.001 nan 4.420 nan 0.000 0.230 59 P C 0.697 177.900 177.300 -0.162 0.000 1.168 59 P CA 0.896 63.940 63.100 -0.093 0.000 0.793 59 P CB 0.523 32.178 31.700 -0.075 0.000 0.851 60 K N -0.026 120.204 120.400 -0.283 0.000 2.057 60 K HA -0.041 4.272 4.320 -0.010 0.000 0.206 60 K C 2.108 178.397 176.600 -0.518 0.000 1.050 60 K CA 0.992 56.920 56.287 -0.597 0.000 0.935 60 K CB -0.769 31.034 32.500 -1.161 0.000 0.715 60 K HN -0.103 nan 8.250 nan 0.000 0.439 61 V N 1.415 121.194 119.914 -0.226 0.000 2.392 61 V HA -0.304 3.810 4.120 -0.010 0.000 0.249 61 V C 1.978 178.073 176.094 0.002 0.000 1.059 61 V CA 1.793 64.108 62.300 0.025 0.000 1.051 61 V CB -0.317 31.526 31.823 0.033 0.000 0.658 61 V HN 0.264 nan 8.190 nan 0.000 0.455 62 K N -0.112 120.262 120.400 -0.043 0.000 2.057 62 K HA -0.032 4.282 4.320 -0.010 0.000 0.206 62 K C 2.273 178.862 176.600 -0.018 0.000 1.050 62 K CA 1.374 57.641 56.287 -0.032 0.000 0.935 62 K CB -0.522 31.952 32.500 -0.043 0.000 0.715 62 K HN 0.466 nan 8.250 nan 0.000 0.439 63 A N 0.679 123.480 122.820 -0.031 0.000 1.841 63 A HA -0.268 4.046 4.320 -0.010 0.000 0.216 63 A C 1.981 179.605 177.584 0.066 0.000 1.199 63 A CA 2.098 54.133 52.037 -0.004 0.000 0.621 63 A CB -1.112 17.861 19.000 -0.045 0.000 0.835 63 A HN 0.422 nan 8.150 nan 0.000 0.445 64 H N -0.279 118.797 119.070 0.010 0.000 2.325 64 H HA -0.145 4.405 4.556 -0.010 0.000 0.293 64 H C 2.182 177.569 175.328 0.098 0.000 1.106 64 H CA 2.130 58.251 56.048 0.121 0.000 1.247 64 H CB -0.731 29.197 29.762 0.276 0.000 1.359 64 H HN 0.394 nan 8.280 nan 0.000 0.488 65 G N 0.025 108.833 108.800 0.012 0.000 2.469 65 G HA2 -0.369 3.584 3.960 -0.010 0.000 0.219 65 G HA3 -0.369 3.584 3.960 -0.010 0.000 0.219 65 G C 1.734 176.612 174.900 -0.037 0.000 1.150 65 G CA 1.026 46.102 45.100 -0.040 0.000 0.763 65 G HN 0.497 nan 8.290 nan 0.000 0.561 66 K N 0.410 120.802 120.400 -0.012 0.000 2.002 66 K HA -0.069 4.245 4.320 -0.010 0.000 0.209 66 K C 2.443 179.061 176.600 0.030 0.000 1.048 66 K CA 1.572 57.866 56.287 0.012 0.000 0.930 66 K CB -0.248 32.261 32.500 0.014 0.000 0.714 66 K HN 0.238 nan 8.250 nan 0.000 0.438 67 K N 0.152 120.559 120.400 0.012 0.000 2.032 67 K HA -0.143 4.171 4.320 -0.010 0.000 0.209 67 K C 1.951 178.568 176.600 0.028 0.000 1.048 67 K CA 1.674 57.981 56.287 0.032 0.000 0.927 67 K CB -0.039 32.483 32.500 0.037 0.000 0.712 67 K HN 0.033 nan 8.250 nan 0.000 0.441 68 V N 1.405 121.277 119.914 -0.071 0.000 2.270 68 V HA -0.244 3.870 4.120 -0.010 0.000 0.245 68 V C 2.258 178.420 176.094 0.113 0.000 1.043 68 V CA 1.411 63.700 62.300 -0.020 0.000 1.014 68 V CB -0.290 31.451 31.823 -0.136 0.000 0.645 68 V HN 0.396 nan 8.190 nan 0.000 0.447 69 L N 0.273 121.562 121.223 0.110 0.000 2.275 69 L HA -0.053 4.281 4.340 -0.010 0.000 0.215 69 L C 2.468 179.545 176.870 0.345 0.000 1.119 69 L CA 1.766 56.750 54.840 0.240 0.000 0.790 69 L CB -1.316 40.849 42.059 0.176 0.000 0.919 69 L HN 0.498 nan 8.230 nan 0.000 0.443 70 G N -0.497 108.439 108.800 0.227 0.000 2.404 70 G HA2 -0.228 3.725 3.960 -0.010 0.000 0.215 70 G HA3 -0.228 3.725 3.960 -0.010 0.000 0.215 70 G C 1.716 176.757 174.900 0.235 0.000 1.174 70 G CA 0.767 45.998 45.100 0.218 0.000 0.780 70 G HN 0.471 nan 8.290 nan 0.000 0.537 71 A N 0.179 123.140 122.820 0.234 0.000 1.929 71 A HA 0.157 4.471 4.320 -0.010 0.000 0.216 71 A C 2.135 179.931 177.584 0.353 0.000 1.176 71 A CA 1.335 53.529 52.037 0.262 0.000 0.628 71 A CB -0.500 18.669 19.000 0.281 0.000 0.816 71 A HN 0.380 nan 8.150 nan 0.000 0.444 72 F N 0.728 120.796 119.950 0.197 0.000 2.126 72 F HA -0.169 4.352 4.527 -0.011 0.000 0.299 72 F C 2.647 178.474 175.800 0.045 0.000 1.096 72 F CA 1.807 59.889 58.000 0.136 0.000 1.255 72 F CB -0.342 38.693 39.000 0.058 0.000 0.997 72 F HN 0.220 nan 8.300 nan 0.000 0.479 73 S N 0.141 116.003 115.700 0.271 0.000 2.353 73 S HA -0.219 4.245 4.470 -0.010 0.000 0.222 73 S C 1.685 176.280 174.600 -0.008 0.000 1.035 73 S CA 1.750 60.060 58.200 0.184 0.000 1.025 73 S CB -0.549 62.970 63.200 0.532 0.000 0.902 73 S HN 0.487 nan 8.310 nan 0.000 0.440 74 D N 0.479 120.913 120.400 0.057 0.000 2.221 74 D HA -0.053 4.581 4.640 -0.010 0.000 0.204 74 D C 1.856 178.108 176.300 -0.080 0.000 0.982 74 D CA 1.170 55.170 54.000 0.000 0.000 0.857 74 D CB -0.785 40.035 40.800 0.033 0.000 0.934 74 D HN 0.535 nan 8.370 nan 0.000 0.475 75 G N 0.021 108.737 108.800 -0.140 0.000 2.623 75 G HA2 -0.086 3.868 3.960 -0.010 0.000 0.214 75 G HA3 -0.086 3.868 3.960 -0.010 0.000 0.214 75 G C 1.451 176.192 174.900 -0.265 0.000 1.138 75 G CA -0.114 44.869 45.100 -0.195 0.000 0.794 75 G HN 0.130 nan 8.290 nan 0.000 0.535 76 L N 1.322 122.300 121.223 -0.409 0.000 2.265 76 L HA 0.120 4.454 4.340 -0.010 0.000 0.215 76 L C 2.999 179.667 176.870 -0.338 0.000 1.117 76 L CA 1.166 55.739 54.840 -0.445 0.000 0.782 76 L CB -0.770 40.939 42.059 -0.583 0.000 0.914 76 L HN 0.278 nan 8.230 nan 0.000 0.441 77 A N -1.799 120.800 122.820 -0.369 0.000 2.119 77 A HA -0.115 4.199 4.320 -0.010 0.000 0.217 77 A C 0.724 177.868 177.584 -0.733 0.000 1.153 77 A CA 0.953 52.671 52.037 -0.532 0.000 0.692 77 A CB -0.688 17.948 19.000 -0.606 0.000 0.799 77 A HN 0.602 nan 8.150 nan 0.000 0.458 78 H N -1.389 117.576 119.070 -0.176 0.000 2.779 78 H HA 0.266 4.816 4.556 -0.011 0.000 0.230 78 H C 0.446 175.680 175.328 -0.157 0.000 1.365 78 H CA -0.707 55.244 56.048 -0.161 0.000 1.086 78 H CB 0.517 30.162 29.762 -0.195 0.000 2.038 78 H HN 0.118 nan 8.280 nan 0.000 0.558 79 L N 0.575 121.737 121.223 -0.102 0.000 2.261 79 L HA -0.135 4.199 4.340 -0.010 0.000 0.216 79 L C 1.360 178.191 176.870 -0.065 0.000 1.114 79 L CA 1.546 56.321 54.840 -0.108 0.000 0.777 79 L CB -0.319 41.646 42.059 -0.157 0.000 0.910 79 L HN 0.572 nan 8.230 nan 0.000 0.440 80 D N -0.941 119.434 120.400 -0.042 0.000 2.347 80 D HA -0.055 4.579 4.640 -0.010 0.000 0.213 80 D C 0.588 176.875 176.300 -0.021 0.000 0.985 80 D CA 0.451 54.436 54.000 -0.025 0.000 0.879 80 D CB 0.297 41.087 40.800 -0.018 0.000 0.919 80 D HN 0.218 nan 8.370 nan 0.000 0.526 81 N N 0.511 119.198 118.700 -0.021 0.000 2.711 81 N HA 0.110 4.844 4.740 -0.010 0.000 0.263 81 N C 0.638 176.107 175.510 -0.069 0.000 1.667 81 N CA -0.082 52.939 53.050 -0.049 0.000 0.785 81 N CB 0.140 38.587 38.487 -0.065 0.000 1.231 81 N HN -0.100 nan 8.380 nan 0.000 0.503 82 L N 0.367 121.571 121.223 -0.032 0.000 2.156 82 L HA 0.019 4.353 4.340 -0.010 0.000 0.208 82 L C 2.040 178.955 176.870 0.075 0.000 1.095 82 L CA 0.864 55.730 54.840 0.043 0.000 0.770 82 L CB -0.019 42.098 42.059 0.096 0.000 0.914 82 L HN 0.333 nan 8.230 nan 0.000 0.439 83 K N -0.002 120.389 120.400 -0.016 0.000 2.026 83 K HA -0.127 4.187 4.320 -0.010 0.000 0.208 83 K C 2.109 178.705 176.600 -0.006 0.000 1.048 83 K CA 1.458 57.722 56.287 -0.038 0.000 0.929 83 K CB -0.440 31.940 32.500 -0.199 0.000 0.713 83 K HN 0.380 nan 8.250 nan 0.000 0.439 84 G N 0.521 109.285 108.800 -0.061 0.000 2.394 84 G HA2 -0.205 3.749 3.960 -0.010 0.000 0.214 84 G HA3 -0.205 3.749 3.960 -0.010 0.000 0.214 84 G C 1.491 176.305 174.900 -0.143 0.000 1.176 84 G CA 1.120 46.173 45.100 -0.078 0.000 0.786 84 G HN 0.201 nan 8.290 nan 0.000 0.533 85 T N 0.971 115.373 114.554 -0.253 0.000 2.699 85 T HA -0.107 4.237 4.350 -0.010 0.000 0.268 85 T C 1.528 175.934 174.700 -0.490 0.000 1.036 85 T CA 1.004 62.825 62.100 -0.465 0.000 1.147 85 T CB -0.264 68.211 68.868 -0.655 0.000 0.862 85 T HN 0.204 nan 8.240 nan 0.000 0.446 86 F N 0.357 120.266 119.950 -0.068 0.000 2.641 86 F HA 0.562 5.082 4.527 -0.012 0.000 0.302 86 F C 1.871 177.667 175.800 -0.007 0.000 1.098 86 F CA -1.048 56.921 58.000 -0.051 0.000 1.318 86 F CB -0.480 38.465 39.000 -0.092 0.000 1.035 86 F HN 0.086 nan 8.300 nan 0.000 0.551 87 A N -0.392 122.504 122.820 0.126 0.000 1.898 87 A HA -0.120 4.194 4.320 -0.010 0.000 0.216 87 A C 2.307 179.966 177.584 0.126 0.000 1.181 87 A CA 2.228 54.349 52.037 0.141 0.000 0.620 87 A CB -0.944 18.117 19.000 0.102 0.000 0.819 87 A HN 0.268 nan 8.150 nan 0.000 0.442 88 T N 0.469 115.076 114.554 0.089 0.000 2.777 88 T HA -0.050 4.294 4.350 -0.010 0.000 0.266 88 T C 1.779 176.554 174.700 0.125 0.000 1.040 88 T CA 1.422 63.571 62.100 0.081 0.000 1.141 88 T CB -0.359 68.536 68.868 0.045 0.000 0.868 88 T HN 0.356 nan 8.240 nan 0.000 0.444 89 L N 0.778 122.112 121.223 0.183 0.000 2.141 89 L HA -0.077 4.257 4.340 -0.010 0.000 0.209 89 L C 2.830 179.888 176.870 0.315 0.000 1.094 89 L CA 0.851 55.853 54.840 0.270 0.000 0.763 89 L CB -0.574 41.673 42.059 0.314 0.000 0.908 89 L HN 0.267 nan 8.230 nan 0.000 0.437 90 S N 0.229 116.057 115.700 0.214 0.000 2.353 90 S HA -0.235 4.229 4.470 -0.010 0.000 0.222 90 S C 1.847 176.551 174.600 0.172 0.000 1.035 90 S CA 1.902 60.243 58.200 0.235 0.000 1.025 90 S CB -0.085 63.257 63.200 0.237 0.000 0.902 90 S HN 0.498 nan 8.310 nan 0.000 0.440 91 E N 0.604 120.866 120.200 0.104 0.000 2.072 91 E HA -0.091 4.253 4.350 -0.010 0.000 0.191 91 E C 2.095 178.680 176.600 -0.024 0.000 0.985 91 E CA 1.110 57.524 56.400 0.023 0.000 0.801 91 E CB -0.326 29.405 29.700 0.052 0.000 0.750 91 E HN 0.406 nan 8.360 nan 0.000 0.452 92 L N 0.637 121.874 121.223 0.024 0.000 1.990 92 L HA -0.246 4.088 4.340 -0.010 0.000 0.213 92 L C 2.045 178.849 176.870 -0.111 0.000 1.072 92 L CA 2.015 56.831 54.840 -0.040 0.000 0.755 92 L CB -0.292 41.757 42.059 -0.016 0.000 0.889 92 L HN 0.131 nan 8.230 nan 0.000 0.432 93 H N -2.343 116.725 119.070 -0.003 0.000 2.456 93 H HA -0.170 4.381 4.556 -0.009 0.000 0.296 93 H C 2.278 177.534 175.328 -0.120 0.000 1.079 93 H CA 1.591 57.682 56.048 0.072 0.000 1.322 93 H CB -0.445 29.574 29.762 0.430 0.000 1.388 93 H HN 0.560 nan 8.280 nan 0.000 0.538 94 C N 0.301 119.356 119.300 -0.408 0.000 2.587 94 C HA -0.078 4.376 4.460 -0.010 0.000 0.282 94 C C 2.145 176.855 174.990 -0.466 0.000 1.277 94 C CA 0.989 59.501 59.018 -0.843 0.000 1.702 94 C CB -0.410 26.509 27.740 -1.368 0.000 2.113 94 C HN 0.529 nan 8.230 nan 0.000 0.490 95 D N 0.009 120.201 120.400 -0.346 0.000 2.277 95 D HA 0.004 4.638 4.640 -0.010 0.000 0.208 95 D C 2.032 178.122 176.300 -0.350 0.000 0.962 95 D CA 1.021 54.889 54.000 -0.220 0.000 0.865 95 D CB -0.106 40.662 40.800 -0.053 0.000 0.939 95 D HN 0.472 nan 8.370 nan 0.000 0.510 96 K N -0.499 119.640 120.400 -0.435 0.000 2.273 96 K HA 0.294 4.608 4.320 -0.010 0.000 0.206 96 K C 1.938 178.190 176.600 -0.581 0.000 1.072 96 K CA 0.176 56.223 56.287 -0.400 0.000 0.953 96 K CB 0.167 32.550 32.500 -0.195 0.000 1.043 96 K HN -0.044 nan 8.250 nan 0.000 0.477 97 L N 0.603 121.543 121.223 -0.472 0.000 2.375 97 L HA 0.079 4.412 4.340 -0.010 0.000 0.215 97 L C -0.341 176.440 176.870 -0.148 0.000 1.108 97 L CA 0.165 54.838 54.840 -0.278 0.000 0.830 97 L CB -0.473 41.410 42.059 -0.292 0.000 0.959 97 L HN 0.456 nan 8.230 nan 0.000 0.457 98 H N -1.061 118.017 119.070 0.013 0.000 2.692 98 H HA -0.112 4.438 4.556 -0.010 0.000 0.316 98 H C -0.155 175.276 175.328 0.171 0.000 1.176 98 H CA 0.079 56.175 56.048 0.079 0.000 1.142 98 H CB -2.177 27.632 29.762 0.078 0.000 1.475 98 H HN 0.091 nan 8.280 nan 0.000 0.423 99 V N 1.889 121.870 119.914 0.111 0.000 2.372 99 V HA -0.010 4.104 4.120 -0.010 0.000 0.261 99 V C 1.038 177.137 176.094 0.008 0.000 1.055 99 V CA -0.433 61.774 62.300 -0.156 0.000 0.930 99 V CB 1.377 33.001 31.823 -0.333 0.000 1.031 99 V HN 0.328 nan 8.190 nan 0.000 0.479 100 D N 8.553 128.995 120.400 0.071 0.000 2.662 100 D HA -0.026 4.608 4.640 -0.010 0.000 0.237 100 D C -1.370 174.651 176.300 -0.465 0.000 1.154 100 D CA -1.232 52.733 54.000 -0.059 0.000 0.861 100 D CB 1.521 42.354 40.800 0.054 0.000 1.146 100 D HN 0.253 nan 8.370 nan 0.000 0.518 101 P HA -0.151 nan 4.420 nan 0.000 0.221 101 P C 1.062 178.026 177.300 -0.560 0.000 1.145 101 P CA 0.764 63.333 63.100 -0.884 0.000 0.795 101 P CB 0.275 31.632 31.700 -0.572 0.000 0.775 102 E N 0.674 120.683 120.200 -0.318 0.000 2.147 102 E HA -0.245 4.099 4.350 -0.010 0.000 0.199 102 E C 1.528 178.013 176.600 -0.192 0.000 1.005 102 E CA 1.816 58.113 56.400 -0.171 0.000 0.810 102 E CB -1.176 28.481 29.700 -0.072 0.000 0.736 102 E HN 0.294 nan 8.360 nan 0.000 0.460 103 N N -1.170 117.347 118.700 -0.305 0.000 2.272 103 N HA -0.146 4.588 4.740 -0.010 0.000 0.185 103 N C 1.212 176.615 175.510 -0.178 0.000 1.014 103 N CA 1.268 54.170 53.050 -0.245 0.000 0.870 103 N CB -0.218 38.093 38.487 -0.294 0.000 0.975 103 N HN 0.179 nan 8.380 nan 0.000 0.433 104 F N 0.862 120.754 119.950 -0.096 0.000 2.234 104 F HA 0.041 4.561 4.527 -0.011 0.000 0.299 104 F C 2.140 177.889 175.800 -0.085 0.000 1.087 104 F CA 0.639 58.571 58.000 -0.113 0.000 1.340 104 F CB -0.486 38.414 39.000 -0.167 0.000 1.031 104 F HN -0.041 nan 8.300 nan 0.000 0.500 105 R N 0.283 120.823 120.500 0.067 0.000 2.073 105 R HA -0.048 4.286 4.340 -0.010 0.000 0.229 105 R C 2.211 178.497 176.300 -0.023 0.000 1.120 105 R CA 1.148 57.262 56.100 0.022 0.000 0.967 105 R CB -0.732 29.567 30.300 -0.001 0.000 0.862 105 R HN 0.303 nan 8.270 nan 0.000 0.436 106 L N 0.586 121.751 121.223 -0.095 0.000 2.083 106 L HA -0.177 4.157 4.340 -0.010 0.000 0.209 106 L C 2.424 179.249 176.870 -0.076 0.000 1.083 106 L CA 0.655 55.374 54.840 -0.202 0.000 0.752 106 L CB -0.419 41.377 42.059 -0.438 0.000 0.899 106 L HN 0.172 nan 8.230 nan 0.000 0.433 107 L N 0.293 121.506 121.223 -0.018 0.000 2.046 107 L HA -0.091 4.243 4.340 -0.010 0.000 0.208 107 L C 2.359 179.231 176.870 0.003 0.000 1.077 107 L CA 2.101 56.952 54.840 0.018 0.000 0.747 107 L CB -1.008 41.085 42.059 0.056 0.000 0.896 107 L HN 0.137 nan 8.230 nan 0.000 0.432 108 G N -0.847 107.964 108.800 0.019 0.000 2.422 108 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.218 108 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.218 108 G C 1.432 176.363 174.900 0.053 0.000 1.146 108 G CA 0.824 45.942 45.100 0.031 0.000 0.769 108 G HN 0.454 nan 8.290 nan 0.000 0.547 109 N N 0.361 119.093 118.700 0.053 0.000 2.171 109 N HA -0.074 4.660 4.740 -0.010 0.000 0.184 109 N C 2.388 177.948 175.510 0.083 0.000 1.021 109 N CA 0.985 54.083 53.050 0.080 0.000 0.854 109 N CB -0.506 38.029 38.487 0.080 0.000 0.994 109 N HN 0.172 nan 8.380 nan 0.000 0.426 110 V N 1.838 121.801 119.914 0.081 0.000 2.287 110 V HA -0.205 3.909 4.120 -0.010 0.000 0.248 110 V C 2.430 178.528 176.094 0.007 0.000 1.053 110 V CA 1.171 63.508 62.300 0.062 0.000 1.027 110 V CB -0.583 31.288 31.823 0.079 0.000 0.646 110 V HN 0.193 nan 8.190 nan 0.000 0.447 111 L N -0.071 121.143 121.223 -0.014 0.000 2.042 111 L HA -0.137 4.197 4.340 -0.010 0.000 0.210 111 L C 2.348 179.192 176.870 -0.042 0.000 1.076 111 L CA 1.858 56.664 54.840 -0.055 0.000 0.749 111 L CB -0.543 41.441 42.059 -0.126 0.000 0.893 111 L HN 0.129 nan 8.230 nan 0.000 0.432 112 V N -1.187 118.745 119.914 0.030 0.000 2.295 112 V HA -0.365 3.749 4.120 -0.010 0.000 0.246 112 V C 2.649 178.711 176.094 -0.055 0.000 1.049 112 V CA 1.925 64.271 62.300 0.077 0.000 1.024 112 V CB -0.819 31.141 31.823 0.228 0.000 0.648 112 V HN 0.652 nan 8.190 nan 0.000 0.447 113 C N -0.617 118.682 119.300 -0.001 0.000 2.401 113 C HA -0.142 4.312 4.460 -0.010 0.000 0.276 113 C C 2.756 177.700 174.990 -0.077 0.000 1.233 113 C CA 1.053 60.056 59.018 -0.025 0.000 1.753 113 C CB -0.943 26.794 27.740 -0.005 0.000 2.029 113 C HN 0.453 nan 8.230 nan 0.000 0.478 114 V N 0.752 120.615 119.914 -0.084 0.000 2.358 114 V HA -0.192 3.922 4.120 -0.010 0.000 0.246 114 V C 2.325 178.342 176.094 -0.129 0.000 1.047 114 V CA 1.726 63.989 62.300 -0.062 0.000 1.035 114 V CB -0.563 31.218 31.823 -0.071 0.000 0.658 114 V HN 0.559 nan 8.190 nan 0.000 0.452 115 L N 0.005 121.062 121.223 -0.278 0.000 2.083 115 L HA -0.158 4.176 4.340 -0.010 0.000 0.209 115 L C 2.699 179.206 176.870 -0.605 0.000 1.083 115 L CA 1.563 56.156 54.840 -0.412 0.000 0.752 115 L CB -0.795 40.850 42.059 -0.689 0.000 0.899 115 L HN 0.378 nan 8.230 nan 0.000 0.433 116 A N -1.033 121.338 122.820 -0.748 0.000 1.897 116 A HA -0.246 4.068 4.320 -0.010 0.000 0.215 116 A C 2.275 179.807 177.584 -0.087 0.000 1.181 116 A CA 1.417 53.196 52.037 -0.431 0.000 0.620 116 A CB -0.887 18.058 19.000 -0.092 0.000 0.821 116 A HN 0.495 nan 8.150 nan 0.000 0.443 117 H N -1.589 117.385 119.070 -0.161 0.000 2.321 117 H HA -0.206 4.344 4.556 -0.010 0.000 0.300 117 H C 2.154 177.389 175.328 -0.155 0.000 1.087 117 H CA 1.864 57.842 56.048 -0.116 0.000 1.319 117 H CB -0.360 29.339 29.762 -0.103 0.000 1.379 117 H HN 0.714 nan 8.280 nan 0.000 0.501 118 H N -0.135 118.678 119.070 -0.428 0.000 2.293 118 H HA -0.145 4.404 4.556 -0.010 0.000 0.300 118 H C 1.627 176.543 175.328 -0.686 0.000 1.082 118 H CA 1.923 57.579 56.048 -0.654 0.000 1.308 118 H CB -0.220 29.073 29.762 -0.783 0.000 1.375 118 H HN 0.319 nan 8.280 nan 0.000 0.495 119 F N 0.341 120.183 119.950 -0.180 0.000 2.743 119 F HA 0.153 4.674 4.527 -0.010 0.000 0.297 119 F C 2.090 177.848 175.800 -0.070 0.000 1.131 119 F CA 0.686 58.616 58.000 -0.117 0.000 1.426 119 F CB -0.309 38.718 39.000 0.045 0.000 1.116 119 F HN 0.429 nan 8.300 nan 0.000 0.583 120 G N 1.734 110.560 108.800 0.043 0.000 2.622 120 G HA2 -0.478 3.475 3.960 -0.010 0.000 0.307 120 G HA3 -0.478 3.475 3.960 -0.010 0.000 0.307 120 G C 1.380 176.371 174.900 0.151 0.000 1.226 120 G CA 0.831 45.967 45.100 0.061 0.000 0.997 120 G HN 0.466 nan 8.290 nan 0.000 0.551 121 K N 0.836 121.300 120.400 0.108 0.000 2.283 121 K HA 0.013 4.327 4.320 -0.010 0.000 0.202 121 K C 2.267 178.944 176.600 0.128 0.000 1.048 121 K CA 1.929 58.280 56.287 0.108 0.000 0.948 121 K CB -0.207 32.332 32.500 0.065 0.000 0.742 121 K HN 0.673 nan 8.250 nan 0.000 0.458 122 Q N -0.001 119.895 119.800 0.160 0.000 2.291 122 Q HA -0.082 4.252 4.340 -0.010 0.000 0.206 122 Q C 0.107 176.222 176.000 0.192 0.000 0.976 122 Q CA 0.611 56.505 55.803 0.152 0.000 0.875 122 Q CB -0.096 28.740 28.738 0.163 0.000 0.927 122 Q HN 0.272 nan 8.270 nan 0.000 0.450 123 F N 3.066 123.069 119.950 0.088 0.000 2.626 123 F HA 0.051 4.572 4.527 -0.009 0.000 0.353 123 F C 0.444 176.285 175.800 0.070 0.000 1.230 123 F CA -0.511 57.537 58.000 0.080 0.000 1.298 123 F CB -0.176 38.897 39.000 0.122 0.000 1.670 123 F HN -0.147 nan 8.300 nan 0.000 0.633 124 T N 1.892 116.417 114.554 -0.048 0.000 2.899 124 T HA 0.208 4.552 4.350 -0.010 0.000 0.295 124 T C -1.507 173.111 174.700 -0.137 0.000 1.033 124 T CA -1.584 60.485 62.100 -0.050 0.000 1.084 124 T CB 1.282 70.129 68.868 -0.036 0.000 0.979 124 T HN 0.152 nan 8.240 nan 0.000 0.532 125 P HA -0.129 nan 4.420 nan 0.000 0.219 125 P C -1.444 175.798 177.300 -0.097 0.000 1.161 125 P CA 1.669 64.731 63.100 -0.063 0.000 0.909 125 P CB -1.164 30.525 31.700 -0.017 0.000 0.793 126 P HA -0.097 nan 4.420 nan 0.000 0.218 126 P C 1.501 178.734 177.300 -0.113 0.000 1.148 126 P CA 1.074 64.128 63.100 -0.077 0.000 0.822 126 P CB -0.365 31.304 31.700 -0.052 0.000 0.784 127 V N -0.345 119.460 119.914 -0.181 0.000 2.488 127 V HA -0.221 3.893 4.120 -0.010 0.000 0.246 127 V C 2.693 178.615 176.094 -0.288 0.000 1.046 127 V CA 1.627 63.813 62.300 -0.190 0.000 1.053 127 V CB -1.176 30.522 31.823 -0.208 0.000 0.679 127 V HN 0.165 nan 8.190 nan 0.000 0.458 128 Q N 0.720 120.153 119.800 -0.612 0.000 2.002 128 Q HA -0.265 4.069 4.340 -0.010 0.000 0.204 128 Q C 2.266 178.243 176.000 -0.038 0.000 0.988 128 Q CA 2.566 58.109 55.803 -0.434 0.000 0.843 128 Q CB -0.405 28.166 28.738 -0.279 0.000 0.908 128 Q HN 0.569 nan 8.270 nan 0.000 0.420 129 A N 0.811 123.600 122.820 -0.052 0.000 1.917 129 A HA -0.202 4.112 4.320 -0.010 0.000 0.219 129 A C 2.338 179.921 177.584 -0.001 0.000 1.182 129 A CA 2.094 54.128 52.037 -0.005 0.000 0.633 129 A CB -1.243 17.746 19.000 -0.019 0.000 0.819 129 A HN 0.639 nan 8.150 nan 0.000 0.448 130 A N -1.758 121.042 122.820 -0.033 0.000 1.902 130 A HA -0.099 4.215 4.320 -0.010 0.000 0.217 130 A C 2.109 179.628 177.584 -0.109 0.000 1.181 130 A CA 1.633 53.617 52.037 -0.089 0.000 0.623 130 A CB -0.773 18.150 19.000 -0.129 0.000 0.818 130 A HN 0.593 nan 8.150 nan 0.000 0.443 131 Y N -0.083 120.231 120.300 0.024 0.000 2.263 131 Y HA -0.168 4.377 4.550 -0.009 0.000 0.292 131 Y C 2.808 178.783 175.900 0.126 0.000 1.130 131 Y CA 1.599 59.775 58.100 0.126 0.000 1.179 131 Y CB -0.043 38.583 38.460 0.278 0.000 0.998 131 Y HN 0.286 nan 8.280 nan 0.000 0.532 132 Q N 0.600 120.534 119.800 0.224 0.000 2.135 132 Q HA -0.201 4.133 4.340 -0.010 0.000 0.204 132 Q C 2.010 178.064 176.000 0.091 0.000 0.981 132 Q CA 1.482 57.377 55.803 0.152 0.000 0.856 132 Q CB -0.290 28.514 28.738 0.110 0.000 0.902 132 Q HN 0.504 nan 8.270 nan 0.000 0.425 133 K N -0.165 120.260 120.400 0.041 0.000 2.025 133 K HA -0.074 4.240 4.320 -0.010 0.000 0.207 133 K C 2.220 178.814 176.600 -0.011 0.000 1.049 133 K CA 1.200 57.487 56.287 0.002 0.000 0.933 133 K CB -0.105 32.373 32.500 -0.037 0.000 0.714 133 K HN -0.006 nan 8.250 nan 0.000 0.438 134 V N 1.041 120.934 119.914 -0.036 0.000 2.295 134 V HA -0.222 3.892 4.120 -0.010 0.000 0.246 134 V C 2.259 178.387 176.094 0.056 0.000 1.049 134 V CA 1.503 63.772 62.300 -0.053 0.000 1.024 134 V CB -0.303 31.431 31.823 -0.147 0.000 0.648 134 V HN 0.116 nan 8.190 nan 0.000 0.447 135 V N -0.126 119.888 119.914 0.167 0.000 2.427 135 V HA -0.218 3.896 4.120 -0.010 0.000 0.248 135 V C 2.628 178.787 176.094 0.109 0.000 1.051 135 V CA 1.957 64.387 62.300 0.217 0.000 1.048 135 V CB -0.605 31.358 31.823 0.233 0.000 0.666 135 V HN 0.560 nan 8.190 nan 0.000 0.456 136 A N -0.067 122.797 122.820 0.073 0.000 1.902 136 A HA -0.073 4.241 4.320 -0.010 0.000 0.217 136 A C 2.371 179.962 177.584 0.012 0.000 1.181 136 A CA 1.869 53.931 52.037 0.041 0.000 0.623 136 A CB -1.148 17.874 19.000 0.037 0.000 0.818 136 A HN 0.540 nan 8.150 nan 0.000 0.443 137 G N -0.516 108.283 108.800 -0.002 0.000 2.402 137 G HA2 -0.088 3.866 3.960 -0.010 0.000 0.216 137 G HA3 -0.088 3.866 3.960 -0.010 0.000 0.216 137 G C 1.511 176.378 174.900 -0.054 0.000 1.162 137 G CA 1.204 46.289 45.100 -0.026 0.000 0.777 137 G HN 0.303 nan 8.290 nan 0.000 0.539 138 V N 1.745 121.613 119.914 -0.076 0.000 2.255 138 V HA -0.190 3.924 4.120 -0.010 0.000 0.247 138 V C 3.358 179.284 176.094 -0.280 0.000 1.051 138 V CA 2.167 64.338 62.300 -0.214 0.000 1.018 138 V CB -1.060 30.682 31.823 -0.135 0.000 0.641 138 V HN 0.482 nan 8.190 nan 0.000 0.445 139 A N 0.554 123.300 122.820 -0.123 0.000 1.883 139 A HA -0.314 3.999 4.320 -0.010 0.000 0.217 139 A C 2.032 179.586 177.584 -0.050 0.000 1.186 139 A CA 2.548 54.550 52.037 -0.059 0.000 0.624 139 A CB -0.989 18.048 19.000 0.062 0.000 0.822 139 A HN 0.732 nan 8.150 nan 0.000 0.444 140 N N 0.089 118.773 118.700 -0.028 0.000 2.166 140 N HA -0.030 4.704 4.740 -0.010 0.000 0.186 140 N C 1.887 177.396 175.510 -0.002 0.000 1.019 140 N CA 0.946 53.997 53.050 0.003 0.000 0.856 140 N CB -0.260 38.231 38.487 0.006 0.000 0.993 140 N HN 0.511 nan 8.380 nan 0.000 0.426 141 A N 1.190 123.977 122.820 -0.056 0.000 1.969 141 A HA -0.038 4.276 4.320 -0.010 0.000 0.218 141 A C 2.072 179.637 177.584 -0.033 0.000 1.169 141 A CA 0.900 52.929 52.037 -0.013 0.000 0.635 141 A CB -0.485 18.561 19.000 0.076 0.000 0.810 141 A HN 0.197 nan 8.150 nan 0.000 0.445 142 L N -1.296 119.757 121.223 -0.285 0.000 2.313 142 L HA -0.056 4.278 4.340 -0.010 0.000 0.214 142 L C 2.727 179.557 176.870 -0.066 0.000 1.119 142 L CA 0.806 55.368 54.840 -0.464 0.000 0.809 142 L CB -0.281 40.904 42.059 -1.457 0.000 0.933 142 L HN 0.451 nan 8.230 nan 0.000 0.449 143 A N -1.846 120.992 122.820 0.030 0.000 2.178 143 A HA -0.137 4.177 4.320 -0.010 0.000 0.211 143 A C 2.085 179.818 177.584 0.249 0.000 1.157 143 A CA 0.281 52.344 52.037 0.043 0.000 0.780 143 A CB -0.643 18.350 19.000 -0.012 0.000 0.828 143 A HN 0.408 nan 8.150 nan 0.000 0.476 144 H N 0.492 119.655 119.070 0.154 0.000 2.389 144 H HA -0.019 4.530 4.556 -0.011 0.000 0.299 144 H C 0.553 176.004 175.328 0.204 0.000 1.081 144 H CA 1.269 57.406 56.048 0.148 0.000 1.345 144 H CB 0.236 30.059 29.762 0.102 0.000 1.393 144 H HN 0.204 nan 8.280 nan 0.000 0.520 145 K N 0.835 121.349 120.400 0.189 0.000 2.504 145 K HA 0.009 4.323 4.320 -0.010 0.000 0.199 145 K C -0.598 176.132 176.600 0.216 0.000 1.028 145 K CA -0.165 56.195 56.287 0.122 0.000 1.164 145 K CB -0.468 32.118 32.500 0.143 0.000 0.877 145 K HN 0.231 nan 8.250 nan 0.000 0.508 146 Y N 1.862 122.197 120.300 0.058 0.000 2.425 146 Y HA 0.039 4.583 4.550 -0.010 0.000 0.331 146 Y C 1.083 176.978 175.900 -0.008 0.000 1.157 146 Y CA -0.036 58.052 58.100 -0.021 0.000 1.372 146 Y CB 0.432 38.898 38.460 0.010 0.000 1.253 146 Y HN 0.308 nan 8.280 nan 0.000 0.536 147 H N 0.000 119.120 119.070 0.083 0.000 2.539 147 H HA 0.000 4.549 4.556 -0.011 0.000 0.296 147 H CA 0.000 56.078 56.048 0.050 0.000 1.023 147 H CB 0.000 29.766 29.762 0.006 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496