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 1o1n_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 H N 5.929 124.971 119.070 -0.047 0.000 2.517 2 H HA 0.714 5.277 4.556 0.012 0.000 0.317 2 H C -1.868 173.430 175.328 -0.049 0.000 1.080 2 H CA -0.132 55.889 56.048 -0.045 0.000 1.301 2 H CB 0.890 30.631 29.762 -0.035 0.000 1.425 2 H HN 0.841 nan 8.280 nan 0.000 0.471 3 L N 3.269 124.105 121.223 -0.644 0.000 2.333 3 L HA 0.283 4.630 4.340 0.012 0.000 0.263 3 L C 0.739 177.205 176.870 -0.673 0.000 1.014 3 L CA -1.144 53.374 54.840 -0.537 0.000 0.820 3 L CB 2.224 44.112 42.059 -0.286 0.000 1.352 3 L HN 0.669 nan 8.230 nan 0.000 0.421 4 T N -2.805 111.532 114.554 -0.361 0.000 2.860 4 T HA 0.208 4.565 4.350 0.012 0.000 0.299 4 T C -2.023 172.586 174.700 -0.152 0.000 1.045 4 T CA -1.396 60.584 62.100 -0.200 0.000 1.071 4 T CB 1.039 69.858 68.868 -0.082 0.000 0.985 4 T HN 0.338 nan 8.240 nan 0.000 0.537 5 P HA -0.078 nan 4.420 nan 0.000 0.216 5 P C 1.301 178.560 177.300 -0.068 0.000 1.150 5 P CA 1.049 64.104 63.100 -0.075 0.000 0.843 5 P CB 0.050 31.723 31.700 -0.045 0.000 0.787 6 E N -0.212 119.953 120.200 -0.059 0.000 2.051 6 E HA -0.196 4.161 4.350 0.012 0.000 0.192 6 E C 1.981 178.542 176.600 -0.065 0.000 0.991 6 E CA 1.296 57.666 56.400 -0.051 0.000 0.799 6 E CB -0.635 29.041 29.700 -0.040 0.000 0.748 6 E HN 0.401 nan 8.360 nan 0.000 0.449 7 E N 0.434 120.582 120.200 -0.088 0.000 2.051 7 E HA -0.187 4.170 4.350 0.012 0.000 0.192 7 E C 2.036 178.559 176.600 -0.128 0.000 0.991 7 E CA 1.087 57.422 56.400 -0.109 0.000 0.799 7 E CB -0.046 29.576 29.700 -0.131 0.000 0.748 7 E HN 0.077 nan 8.360 nan 0.000 0.449 8 K N 0.361 120.680 120.400 -0.135 0.000 2.057 8 K HA -0.120 4.207 4.320 0.012 0.000 0.206 8 K C 2.405 178.947 176.600 -0.096 0.000 1.050 8 K CA 1.149 57.353 56.287 -0.137 0.000 0.935 8 K CB -0.137 32.282 32.500 -0.134 0.000 0.715 8 K HN -0.030 nan 8.250 nan 0.000 0.439 9 S N 0.485 116.143 115.700 -0.069 0.000 2.370 9 S HA -0.190 4.287 4.470 0.012 0.000 0.226 9 S C 2.030 176.618 174.600 -0.021 0.000 1.033 9 S CA 1.425 59.602 58.200 -0.039 0.000 1.011 9 S CB -0.237 62.945 63.200 -0.031 0.000 0.852 9 S HN 0.375 nan 8.310 nan 0.000 0.457 10 A N 0.655 123.459 122.820 -0.027 0.000 1.902 10 A HA 0.022 4.349 4.320 0.012 0.000 0.217 10 A C 2.399 180.017 177.584 0.057 0.000 1.181 10 A CA 1.808 53.850 52.037 0.009 0.000 0.623 10 A CB -1.018 17.978 19.000 -0.008 0.000 0.818 10 A HN 0.479 nan 8.150 nan 0.000 0.443 11 V N 0.398 120.280 119.914 -0.053 0.000 2.283 11 V HA -0.216 3.911 4.120 0.012 0.000 0.243 11 V C 3.073 179.211 176.094 0.074 0.000 1.039 11 V CA 2.470 64.680 62.300 -0.150 0.000 1.016 11 V CB -1.275 30.259 31.823 -0.482 0.000 0.650 11 V HN 0.842 nan 8.190 nan 0.000 0.449 12 T N -0.819 113.742 114.554 0.013 0.000 2.788 12 T HA -0.169 4.189 4.350 0.012 0.000 0.268 12 T C 1.913 176.697 174.700 0.141 0.000 1.044 12 T CA 1.637 63.784 62.100 0.078 0.000 1.139 12 T CB -0.523 68.350 68.868 0.009 0.000 0.867 12 T HN 0.444 nan 8.240 nan 0.000 0.454 13 A N 1.483 124.360 122.820 0.095 0.000 1.877 13 A HA 0.129 4.456 4.320 0.012 0.000 0.216 13 A C 2.357 179.995 177.584 0.090 0.000 1.186 13 A CA 1.640 53.723 52.037 0.077 0.000 0.620 13 A CB -0.993 18.031 19.000 0.041 0.000 0.822 13 A HN 0.488 nan 8.150 nan 0.000 0.443 14 L N -1.488 119.811 121.223 0.127 0.000 2.093 14 L HA -0.077 4.270 4.340 0.012 0.000 0.208 14 L C 2.245 179.191 176.870 0.125 0.000 1.085 14 L CA 1.444 56.297 54.840 0.022 0.000 0.755 14 L CB -0.393 41.696 42.059 0.051 0.000 0.904 14 L HN 0.685 nan 8.230 nan 0.000 0.435 15 W N 0.175 121.552 121.300 0.130 0.000 2.425 15 W HA -0.112 4.555 4.660 0.011 0.000 0.277 15 W C 1.895 178.484 176.519 0.115 0.000 1.231 15 W CA 1.021 58.468 57.345 0.170 0.000 1.248 15 W CB -0.207 29.381 29.460 0.213 0.000 1.117 15 W HN 0.383 nan 8.180 nan 0.000 0.568 16 G N 0.823 109.730 108.800 0.179 0.000 2.479 16 G HA2 -0.291 3.676 3.960 0.012 0.000 0.220 16 G HA3 -0.291 3.676 3.960 0.012 0.000 0.220 16 G C 1.343 176.249 174.900 0.010 0.000 1.115 16 G CA 0.790 45.937 45.100 0.079 0.000 0.757 16 G HN 0.290 nan 8.290 nan 0.000 0.560 17 K N -0.376 120.030 120.400 0.010 0.000 2.358 17 K HA 0.279 4.606 4.320 0.012 0.000 0.197 17 K C 0.038 176.694 176.600 0.093 0.000 1.025 17 K CA -0.294 56.037 56.287 0.074 0.000 1.104 17 K CB 1.291 33.879 32.500 0.146 0.000 0.855 17 K HN 0.101 nan 8.250 nan 0.000 0.531 18 V N 3.025 122.869 119.914 -0.117 0.000 2.488 18 V HA 0.020 4.148 4.120 0.012 0.000 0.277 18 V C 0.036 175.943 176.094 -0.311 0.000 1.046 18 V CA -0.818 61.321 62.300 -0.268 0.000 0.986 18 V CB 0.728 32.050 31.823 -0.835 0.000 0.989 18 V HN 0.262 nan 8.190 nan 0.000 0.475 19 N N 4.988 123.541 118.700 -0.246 0.000 2.415 19 N HA 0.096 4.843 4.740 0.012 0.000 0.250 19 N C 0.752 176.125 175.510 -0.228 0.000 1.127 19 N CA -0.039 52.891 53.050 -0.201 0.000 0.945 19 N CB 1.445 39.838 38.487 -0.156 0.000 1.196 19 N HN 0.365 nan 8.380 nan 0.000 0.499 20 V N 2.684 122.481 119.914 -0.195 0.000 2.568 20 V HA -0.210 3.917 4.120 0.012 0.000 0.253 20 V C 1.543 177.590 176.094 -0.078 0.000 1.072 20 V CA 1.514 63.734 62.300 -0.133 0.000 1.084 20 V CB -0.401 31.426 31.823 0.008 0.000 0.676 20 V HN 0.597 nan 8.190 nan 0.000 0.469 21 D N 0.024 120.380 120.400 -0.074 0.000 2.087 21 D HA -0.195 4.453 4.640 0.012 0.000 0.192 21 D C 2.220 178.470 176.300 -0.082 0.000 0.993 21 D CA 1.575 55.541 54.000 -0.057 0.000 0.828 21 D CB -0.254 40.516 40.800 -0.050 0.000 0.968 21 D HN 0.483 nan 8.370 nan 0.000 0.448 22 E N 0.823 120.950 120.200 -0.121 0.000 2.072 22 E HA -0.118 4.240 4.350 0.012 0.000 0.191 22 E C 2.223 178.717 176.600 -0.177 0.000 0.985 22 E CA 0.601 56.913 56.400 -0.147 0.000 0.801 22 E CB 0.123 29.711 29.700 -0.186 0.000 0.750 22 E HN 0.024 nan 8.360 nan 0.000 0.452 23 V N 0.530 120.311 119.914 -0.222 0.000 2.427 23 V HA -0.151 3.976 4.120 0.012 0.000 0.248 23 V C 2.450 178.473 176.094 -0.119 0.000 1.051 23 V CA 1.718 63.888 62.300 -0.218 0.000 1.048 23 V CB -0.702 30.959 31.823 -0.269 0.000 0.666 23 V HN 0.406 nan 8.190 nan 0.000 0.456 24 G N 0.120 108.873 108.800 -0.080 0.000 2.402 24 G HA2 -0.134 3.833 3.960 0.012 0.000 0.216 24 G HA3 -0.134 3.833 3.960 0.012 0.000 0.216 24 G C 1.626 176.505 174.900 -0.035 0.000 1.162 24 G CA 0.873 45.952 45.100 -0.035 0.000 0.777 24 G HN 0.566 nan 8.290 nan 0.000 0.539 25 G N 0.450 109.224 108.800 -0.043 0.000 2.408 25 G HA2 -0.119 3.848 3.960 0.012 0.000 0.217 25 G HA3 -0.119 3.848 3.960 0.012 0.000 0.217 25 G C 1.575 176.450 174.900 -0.042 0.000 1.150 25 G CA 1.259 46.338 45.100 -0.034 0.000 0.776 25 G HN 0.506 nan 8.290 nan 0.000 0.542 26 E N 0.780 120.944 120.200 -0.060 0.000 2.047 26 E HA 0.045 4.402 4.350 0.012 0.000 0.191 26 E C 2.704 179.276 176.600 -0.047 0.000 0.987 26 E CA 1.417 57.784 56.400 -0.056 0.000 0.799 26 E CB -0.428 29.227 29.700 -0.074 0.000 0.752 26 E HN 0.274 nan 8.360 nan 0.000 0.449 27 A N 0.458 123.248 122.820 -0.049 0.000 1.877 27 A HA -0.141 4.187 4.320 0.012 0.000 0.216 27 A C 2.194 179.768 177.584 -0.018 0.000 1.186 27 A CA 1.541 53.556 52.037 -0.037 0.000 0.620 27 A CB -0.878 18.093 19.000 -0.048 0.000 0.822 27 A HN 0.387 nan 8.150 nan 0.000 0.443 28 L N 0.117 121.331 121.223 -0.014 0.000 2.046 28 L HA -0.001 4.346 4.340 0.012 0.000 0.208 28 L C 2.420 179.271 176.870 -0.033 0.000 1.077 28 L CA 2.258 57.092 54.840 -0.009 0.000 0.747 28 L CB -1.108 40.949 42.059 -0.003 0.000 0.896 28 L HN 0.319 nan 8.230 nan 0.000 0.432 29 G N -0.888 107.891 108.800 -0.036 0.000 2.421 29 G HA2 -0.266 3.701 3.960 0.012 0.000 0.216 29 G HA3 -0.266 3.701 3.960 0.012 0.000 0.216 29 G C 1.770 176.643 174.900 -0.045 0.000 1.171 29 G CA 0.743 45.818 45.100 -0.041 0.000 0.775 29 G HN 0.376 nan 8.290 nan 0.000 0.543 30 R N -0.575 119.898 120.500 -0.045 0.000 2.120 30 R HA 0.017 4.365 4.340 0.012 0.000 0.234 30 R C 2.482 178.751 176.300 -0.052 0.000 1.123 30 R CA 0.957 57.021 56.100 -0.060 0.000 0.975 30 R CB -0.466 29.798 30.300 -0.059 0.000 0.866 30 R HN 0.378 nan 8.270 nan 0.000 0.446 31 L N 1.154 122.378 121.223 0.001 0.000 2.012 31 L HA -0.185 4.162 4.340 0.012 0.000 0.210 31 L C 1.902 178.774 176.870 0.004 0.000 1.073 31 L CA 1.765 56.642 54.840 0.063 0.000 0.748 31 L CB -0.300 41.804 42.059 0.076 0.000 0.891 31 L HN 0.140 nan 8.230 nan 0.000 0.431 32 L N -1.825 119.383 121.223 -0.024 0.000 2.201 32 L HA -0.141 4.206 4.340 0.012 0.000 0.212 32 L C 2.283 179.108 176.870 -0.076 0.000 1.105 32 L CA 0.563 55.382 54.840 -0.035 0.000 0.775 32 L CB -0.451 41.591 42.059 -0.027 0.000 0.913 32 L HN 0.157 nan 8.230 nan 0.000 0.440 33 V N -1.165 118.692 119.914 -0.095 0.000 2.446 33 V HA -0.136 3.991 4.120 0.012 0.000 0.244 33 V C 2.234 178.210 176.094 -0.197 0.000 1.039 33 V CA 1.005 63.236 62.300 -0.116 0.000 1.045 33 V CB 0.368 32.131 31.823 -0.099 0.000 0.681 33 V HN 0.153 nan 8.190 nan 0.000 0.459 34 V N -1.454 118.280 119.914 -0.301 0.000 2.591 34 V HA -0.053 4.075 4.120 0.012 0.000 0.249 34 V C 0.611 176.213 176.094 -0.820 0.000 1.053 34 V CA 1.142 63.106 62.300 -0.560 0.000 1.068 34 V CB -0.466 30.925 31.823 -0.720 0.000 0.689 34 V HN 0.608 nan 8.190 nan 0.000 0.462 35 Y N -0.526 119.530 120.300 -0.406 0.000 2.748 35 Y HA 0.408 4.965 4.550 0.012 0.000 0.359 35 Y C -2.045 173.333 175.900 -0.869 0.000 1.030 35 Y CA -2.786 54.736 58.100 -0.962 0.000 1.169 35 Y CB 0.534 38.343 38.460 -1.084 0.000 1.127 35 Y HN 0.171 nan 8.280 nan 0.000 0.644 36 P HA -0.133 nan 4.420 nan 0.000 0.226 36 P C 1.130 178.432 177.300 0.004 0.000 1.153 36 P CA 1.201 64.240 63.100 -0.101 0.000 0.777 36 P CB -0.084 31.628 31.700 0.019 0.000 0.794 37 W N 0.182 121.533 121.300 0.084 0.000 2.465 37 W HA -0.081 4.586 4.660 0.011 0.000 0.268 37 W C 1.449 177.988 176.519 0.032 0.000 1.242 37 W CA 1.387 58.752 57.345 0.033 0.000 1.248 37 W CB -2.474 27.001 29.460 0.026 0.000 1.118 37 W HN -0.073 nan 8.180 nan 0.000 0.587 38 T N -1.571 112.911 114.554 -0.121 0.000 3.051 38 T HA -0.157 4.200 4.350 0.012 0.000 0.269 38 T C 1.479 176.300 174.700 0.202 0.000 1.127 38 T CA 1.369 63.534 62.100 0.108 0.000 1.107 38 T CB -0.538 68.382 68.868 0.087 0.000 0.898 38 T HN 0.459 nan 8.240 nan 0.000 0.517 39 Q N 1.063 120.929 119.800 0.111 0.000 2.439 39 Q HA -0.067 4.280 4.340 0.012 0.000 0.211 39 Q C 2.471 178.466 176.000 -0.008 0.000 0.978 39 Q CA 0.904 56.791 55.803 0.140 0.000 0.897 39 Q CB -0.314 28.471 28.738 0.079 0.000 0.956 39 Q HN 0.758 nan 8.270 nan 0.000 0.483 40 R N -0.137 120.249 120.500 -0.190 0.000 2.241 40 R HA -0.128 4.219 4.340 0.012 0.000 0.224 40 R C 0.758 176.691 176.300 -0.613 0.000 1.101 40 R CA 1.260 57.114 56.100 -0.409 0.000 0.995 40 R CB -0.231 29.747 30.300 -0.537 0.000 0.870 40 R HN 0.186 nan 8.270 nan 0.000 0.463 41 F N -0.541 119.193 119.950 -0.361 0.000 2.776 41 F HA 0.265 4.798 4.527 0.010 0.000 0.300 41 F C 0.319 175.556 175.800 -0.939 0.000 1.116 41 F CA -0.116 57.469 58.000 -0.692 0.000 1.375 41 F CB 0.414 38.813 39.000 -1.002 0.000 1.109 41 F HN -0.110 nan 8.300 nan 0.000 0.585 42 F N -0.475 119.352 119.950 -0.206 0.000 2.835 42 F HA 0.274 4.807 4.527 0.011 0.000 0.342 42 F C 1.407 177.056 175.800 -0.252 0.000 1.202 42 F CA -0.795 56.886 58.000 -0.532 0.000 1.240 42 F CB -0.312 38.201 39.000 -0.813 0.000 1.005 42 F HN -0.148 nan 8.300 nan 0.000 0.507 43 E N 0.157 120.347 120.200 -0.016 0.000 2.209 43 E HA -0.172 4.186 4.350 0.012 0.000 0.196 43 E C 2.061 178.729 176.600 0.113 0.000 0.993 43 E CA 1.551 57.975 56.400 0.039 0.000 0.819 43 E CB -0.079 29.621 29.700 -0.000 0.000 0.745 43 E HN 0.416 nan 8.360 nan 0.000 0.477 44 S N -0.427 115.374 115.700 0.169 0.000 2.593 44 S HA 0.034 4.511 4.470 0.012 0.000 0.217 44 S C 1.276 176.125 174.600 0.414 0.000 0.966 44 S CA -0.207 58.140 58.200 0.244 0.000 0.914 44 S CB -0.212 63.126 63.200 0.230 0.000 0.776 44 S HN -0.005 nan 8.310 nan 0.000 0.523 45 F N 2.412 122.417 119.950 0.090 0.000 2.743 45 F HA 0.430 4.962 4.527 0.009 0.000 0.297 45 F C 1.918 177.742 175.800 0.038 0.000 1.131 45 F CA -0.330 57.709 58.000 0.065 0.000 1.426 45 F CB -0.261 38.778 39.000 0.065 0.000 1.116 45 F HN 0.505 nan 8.300 nan 0.000 0.583 46 G N -0.063 108.867 108.800 0.216 0.000 2.709 46 G HA2 -0.232 3.735 3.960 0.012 0.000 0.228 46 G HA3 -0.232 3.735 3.960 0.012 0.000 0.228 46 G C -0.818 174.142 174.900 0.099 0.000 1.215 46 G CA -0.307 44.863 45.100 0.117 0.000 1.003 46 G HN 0.105 nan 8.290 nan 0.000 0.584 47 D N 1.672 122.114 120.400 0.070 0.000 2.344 47 D HA 0.513 5.161 4.640 0.012 0.000 0.253 47 D C 1.168 177.500 176.300 0.054 0.000 1.255 47 D CA 0.069 54.100 54.000 0.051 0.000 0.894 47 D CB 0.130 40.949 40.800 0.032 0.000 1.067 47 D HN 0.414 nan 8.370 nan 0.000 0.492 48 L N 2.684 123.938 121.223 0.052 0.000 3.229 48 L HA 0.073 4.420 4.340 0.012 0.000 0.286 48 L C 1.764 178.650 176.870 0.027 0.000 1.239 48 L CA -0.113 54.754 54.840 0.045 0.000 1.035 48 L CB 0.296 42.392 42.059 0.062 0.000 1.408 48 L HN 0.277 nan 8.230 nan 0.000 0.593 49 S N -1.305 114.408 115.700 0.022 0.000 2.428 49 S HA -0.017 4.460 4.470 0.012 0.000 0.230 49 S C 1.059 175.663 174.600 0.006 0.000 1.014 49 S CA 0.712 58.922 58.200 0.015 0.000 0.957 49 S CB -0.378 62.831 63.200 0.015 0.000 0.784 49 S HN 0.489 nan 8.310 nan 0.000 0.499 50 T N -2.573 111.982 114.554 0.002 0.000 2.906 50 T HA 0.566 4.923 4.350 0.012 0.000 0.295 50 T C -2.803 171.889 174.700 -0.012 0.000 1.075 50 T CA -1.953 60.143 62.100 -0.006 0.000 1.005 50 T CB 1.773 70.638 68.868 -0.005 0.000 1.136 50 T HN -0.240 nan 8.240 nan 0.000 0.498 51 P HA -0.056 nan 4.420 nan 0.000 0.216 51 P C 0.799 178.085 177.300 -0.023 0.000 1.153 51 P CA 1.130 64.213 63.100 -0.029 0.000 0.858 51 P CB -0.020 31.658 31.700 -0.038 0.000 0.789 52 D N -0.914 119.475 120.400 -0.018 0.000 2.144 52 D HA -0.117 4.530 4.640 0.012 0.000 0.199 52 D C 2.041 178.335 176.300 -0.010 0.000 0.984 52 D CA 1.518 55.509 54.000 -0.015 0.000 0.834 52 D CB -0.837 39.955 40.800 -0.012 0.000 0.955 52 D HN 0.040 nan 8.370 nan 0.000 0.465 53 A N 0.251 123.068 122.820 -0.006 0.000 1.877 53 A HA -0.149 4.179 4.320 0.012 0.000 0.216 53 A C 2.465 180.050 177.584 0.002 0.000 1.186 53 A CA 1.427 53.465 52.037 0.001 0.000 0.620 53 A CB -0.844 18.161 19.000 0.008 0.000 0.822 53 A HN 0.141 nan 8.150 nan 0.000 0.443 54 V N 0.028 119.942 119.914 -0.000 0.000 2.295 54 V HA -0.297 3.830 4.120 0.012 0.000 0.246 54 V C 2.657 178.745 176.094 -0.009 0.000 1.049 54 V CA 2.069 64.369 62.300 -0.000 0.000 1.024 54 V CB -0.731 31.085 31.823 -0.012 0.000 0.648 54 V HN 0.499 nan 8.190 nan 0.000 0.447 55 M N 0.489 120.079 119.600 -0.017 0.000 2.296 55 M HA -0.011 4.476 4.480 0.012 0.000 0.265 55 M C 2.017 178.305 176.300 -0.020 0.000 1.064 55 M CA 1.788 57.075 55.300 -0.022 0.000 1.109 55 M CB -1.490 31.095 32.600 -0.025 0.000 1.396 55 M HN 0.451 nan 8.290 nan 0.000 0.430 56 G N -0.227 108.563 108.800 -0.016 0.000 3.088 56 G HA2 -0.046 3.922 3.960 0.012 0.000 0.217 56 G HA3 -0.046 3.922 3.960 0.012 0.000 0.217 56 G C 0.510 175.400 174.900 -0.017 0.000 1.159 56 G CA -0.295 44.794 45.100 -0.017 0.000 0.760 56 G HN 0.353 nan 8.290 nan 0.000 0.550 57 N N 1.576 120.269 118.700 -0.012 0.000 2.452 57 N HA 0.092 4.839 4.740 0.012 0.000 0.266 57 N C -1.156 174.331 175.510 -0.037 0.000 1.209 57 N CA -1.427 51.615 53.050 -0.014 0.000 0.929 57 N CB 2.188 40.683 38.487 0.014 0.000 1.063 57 N HN -0.036 nan 8.380 nan 0.000 0.472 58 P HA -0.082 nan 4.420 nan 0.000 0.218 58 P C 0.600 177.825 177.300 -0.125 0.000 1.149 58 P CA 1.265 64.322 63.100 -0.072 0.000 0.817 58 P CB 0.522 32.183 31.700 -0.066 0.000 0.785 59 K N -0.368 119.906 120.400 -0.209 0.000 2.155 59 K HA -0.023 4.304 4.320 0.012 0.000 0.203 59 K C 2.100 178.480 176.600 -0.367 0.000 1.052 59 K CA 0.700 56.706 56.287 -0.468 0.000 0.948 59 K CB -1.135 30.837 32.500 -0.880 0.000 0.728 59 K HN -0.043 nan 8.250 nan 0.000 0.448 60 V N 1.347 121.199 119.914 -0.103 0.000 2.307 60 V HA -0.248 3.879 4.120 0.012 0.000 0.245 60 V C 1.946 178.058 176.094 0.030 0.000 1.045 60 V CA 1.645 63.979 62.300 0.057 0.000 1.024 60 V CB -0.293 31.556 31.823 0.043 0.000 0.651 60 V HN 0.279 nan 8.190 nan 0.000 0.449 61 K N 0.212 120.603 120.400 -0.014 0.000 2.063 61 K HA -0.172 4.155 4.320 0.012 0.000 0.208 61 K C 2.304 178.902 176.600 -0.002 0.000 1.048 61 K CA 1.574 57.852 56.287 -0.015 0.000 0.928 61 K CB -0.443 32.039 32.500 -0.030 0.000 0.713 61 K HN 0.474 nan 8.250 nan 0.000 0.442 62 A N 0.871 123.682 122.820 -0.015 0.000 1.902 62 A HA -0.226 4.101 4.320 0.012 0.000 0.217 62 A C 1.964 179.588 177.584 0.067 0.000 1.181 62 A CA 1.837 53.875 52.037 0.003 0.000 0.623 62 A CB -0.739 18.240 19.000 -0.035 0.000 0.818 62 A HN 0.361 nan 8.150 nan 0.000 0.443 63 H N -0.492 118.587 119.070 0.015 0.000 2.389 63 H HA 0.031 4.594 4.556 0.012 0.000 0.299 63 H C 2.186 177.575 175.328 0.103 0.000 1.081 63 H CA 1.600 57.721 56.048 0.122 0.000 1.345 63 H CB -0.512 29.423 29.762 0.288 0.000 1.393 63 H HN 0.355 nan 8.280 nan 0.000 0.520 64 G N 0.480 109.324 108.800 0.073 0.000 2.440 64 G HA2 -0.350 3.617 3.960 0.012 0.000 0.218 64 G HA3 -0.350 3.617 3.960 0.012 0.000 0.218 64 G C 1.702 176.594 174.900 -0.013 0.000 1.154 64 G CA 0.917 46.021 45.100 0.007 0.000 0.767 64 G HN 0.460 nan 8.290 nan 0.000 0.552 65 K N 0.633 121.031 120.400 -0.003 0.000 2.057 65 K HA -0.124 4.204 4.320 0.012 0.000 0.207 65 K C 2.398 179.010 176.600 0.020 0.000 1.049 65 K CA 1.708 58.001 56.287 0.009 0.000 0.931 65 K CB -0.207 32.297 32.500 0.007 0.000 0.714 65 K HN 0.320 nan 8.250 nan 0.000 0.440 66 K N 0.274 120.665 120.400 -0.014 0.000 2.025 66 K HA -0.098 4.229 4.320 0.012 0.000 0.207 66 K C 1.869 178.468 176.600 -0.001 0.000 1.049 66 K CA 1.386 57.667 56.287 -0.010 0.000 0.933 66 K CB 0.005 32.478 32.500 -0.044 0.000 0.714 66 K HN 0.008 nan 8.250 nan 0.000 0.438 67 V N 1.110 120.974 119.914 -0.084 0.000 2.295 67 V HA -0.227 3.900 4.120 0.012 0.000 0.246 67 V C 2.218 178.386 176.094 0.123 0.000 1.049 67 V CA 1.515 63.814 62.300 -0.000 0.000 1.024 67 V CB -0.355 31.443 31.823 -0.042 0.000 0.648 67 V HN 0.300 nan 8.190 nan 0.000 0.447 68 L N 0.634 121.930 121.223 0.122 0.000 2.313 68 L HA 0.120 4.468 4.340 0.012 0.000 0.214 68 L C 2.353 179.435 176.870 0.353 0.000 1.119 68 L CA 1.674 56.664 54.840 0.249 0.000 0.809 68 L CB -0.989 41.189 42.059 0.197 0.000 0.933 68 L HN 0.318 nan 8.230 nan 0.000 0.449 69 G N -1.101 107.837 108.800 0.230 0.000 2.418 69 G HA2 -0.256 3.711 3.960 0.012 0.000 0.217 69 G HA3 -0.256 3.711 3.960 0.012 0.000 0.217 69 G C 1.651 176.694 174.900 0.239 0.000 1.158 69 G CA 0.719 45.953 45.100 0.224 0.000 0.771 69 G HN 0.485 nan 8.290 nan 0.000 0.545 70 A N 0.182 123.142 122.820 0.233 0.000 1.929 70 A HA 0.155 4.482 4.320 0.012 0.000 0.216 70 A C 2.125 179.919 177.584 0.350 0.000 1.176 70 A CA 1.311 53.499 52.037 0.251 0.000 0.628 70 A CB -0.487 18.674 19.000 0.269 0.000 0.816 70 A HN 0.374 nan 8.150 nan 0.000 0.444 71 F N 0.711 120.791 119.950 0.218 0.000 2.126 71 F HA -0.167 4.366 4.527 0.011 0.000 0.299 71 F C 2.676 178.531 175.800 0.091 0.000 1.096 71 F CA 1.779 59.884 58.000 0.174 0.000 1.255 71 F CB -0.322 38.734 39.000 0.093 0.000 0.997 71 F HN 0.228 nan 8.300 nan 0.000 0.479 72 S N 0.078 115.991 115.700 0.355 0.000 2.359 72 S HA -0.224 4.253 4.470 0.012 0.000 0.224 72 S C 1.708 176.340 174.600 0.054 0.000 1.035 72 S CA 1.855 60.218 58.200 0.273 0.000 1.018 72 S CB -0.542 63.005 63.200 0.578 0.000 0.876 72 S HN 0.487 nan 8.310 nan 0.000 0.448 73 D N 0.678 121.129 120.400 0.086 0.000 2.117 73 D HA -0.031 4.617 4.640 0.012 0.000 0.197 73 D C 2.094 178.377 176.300 -0.028 0.000 0.987 73 D CA 1.226 55.246 54.000 0.034 0.000 0.829 73 D CB -1.112 39.706 40.800 0.029 0.000 0.961 73 D HN 0.515 nan 8.370 nan 0.000 0.460 74 G N 0.781 109.512 108.800 -0.115 0.000 2.450 74 G HA2 -0.225 3.742 3.960 0.012 0.000 0.220 74 G HA3 -0.225 3.742 3.960 0.012 0.000 0.220 74 G C 1.636 176.409 174.900 -0.210 0.000 1.130 74 G CA 0.186 45.186 45.100 -0.168 0.000 0.760 74 G HN 0.278 nan 8.290 nan 0.000 0.557 75 L N 0.392 121.407 121.223 -0.346 0.000 2.362 75 L HA 0.023 4.370 4.340 0.012 0.000 0.219 75 L C 3.009 179.711 176.870 -0.281 0.000 1.134 75 L CA 0.645 55.248 54.840 -0.395 0.000 0.807 75 L CB -0.101 41.622 42.059 -0.560 0.000 0.927 75 L HN 0.351 nan 8.230 nan 0.000 0.447 76 A N -1.765 120.889 122.820 -0.275 0.000 2.218 76 A HA -0.034 4.293 4.320 0.012 0.000 0.209 76 A C 0.513 177.668 177.584 -0.715 0.000 1.168 76 A CA 0.373 52.149 52.037 -0.435 0.000 0.804 76 A CB -0.410 18.320 19.000 -0.449 0.000 0.834 76 A HN 0.518 nan 8.150 nan 0.000 0.482 77 H N -1.077 117.900 119.070 -0.155 0.000 2.674 77 H HA 0.370 4.933 4.556 0.012 0.000 0.235 77 H C 0.840 176.086 175.328 -0.136 0.000 1.330 77 H CA -0.381 55.582 56.048 -0.142 0.000 1.052 77 H CB 0.156 29.818 29.762 -0.168 0.000 1.954 77 H HN 0.212 nan 8.280 nan 0.000 0.566 78 L N -0.102 121.066 121.223 -0.091 0.000 2.127 78 L HA -0.181 4.166 4.340 0.012 0.000 0.211 78 L C 1.138 177.975 176.870 -0.055 0.000 1.089 78 L CA 1.255 56.037 54.840 -0.097 0.000 0.757 78 L CB 0.045 42.019 42.059 -0.142 0.000 0.899 78 L HN 0.426 nan 8.230 nan 0.000 0.434 79 D N -0.621 119.757 120.400 -0.037 0.000 2.348 79 D HA -0.085 4.562 4.640 0.012 0.000 0.216 79 D C 0.657 176.949 176.300 -0.012 0.000 0.970 79 D CA 0.839 54.827 54.000 -0.020 0.000 0.889 79 D CB -0.084 40.708 40.800 -0.014 0.000 0.912 79 D HN 0.110 nan 8.370 nan 0.000 0.524 80 N N -0.059 118.636 118.700 -0.009 0.000 2.700 80 N HA 0.127 4.875 4.740 0.012 0.000 0.242 80 N C 0.626 176.116 175.510 -0.033 0.000 1.541 80 N CA -0.057 52.978 53.050 -0.024 0.000 0.764 80 N CB 0.130 38.598 38.487 -0.032 0.000 1.319 80 N HN -0.049 nan 8.380 nan 0.000 0.518 81 L N 0.359 121.579 121.223 -0.006 0.000 2.056 81 L HA -0.020 4.328 4.340 0.012 0.000 0.207 81 L C 2.150 179.077 176.870 0.095 0.000 1.078 81 L CA 1.012 55.893 54.840 0.070 0.000 0.749 81 L CB -0.023 42.090 42.059 0.090 0.000 0.901 81 L HN 0.262 nan 8.230 nan 0.000 0.433 82 K N 0.065 120.471 120.400 0.009 0.000 2.032 82 K HA -0.154 4.174 4.320 0.012 0.000 0.209 82 K C 2.100 178.709 176.600 0.015 0.000 1.048 82 K CA 1.464 57.742 56.287 -0.014 0.000 0.927 82 K CB -0.460 31.935 32.500 -0.175 0.000 0.712 82 K HN 0.396 nan 8.250 nan 0.000 0.441 83 G N 0.032 108.812 108.800 -0.033 0.000 2.418 83 G HA2 -0.220 3.747 3.960 0.012 0.000 0.217 83 G HA3 -0.220 3.747 3.960 0.012 0.000 0.217 83 G C 1.445 176.275 174.900 -0.117 0.000 1.158 83 G CA 1.243 46.310 45.100 -0.055 0.000 0.771 83 G HN 0.240 nan 8.290 nan 0.000 0.545 84 T N 0.609 115.044 114.554 -0.199 0.000 2.788 84 T HA -0.032 4.325 4.350 0.012 0.000 0.268 84 T C 1.530 175.955 174.700 -0.458 0.000 1.044 84 T CA 0.789 62.639 62.100 -0.417 0.000 1.139 84 T CB -0.219 68.290 68.868 -0.599 0.000 0.867 84 T HN 0.225 nan 8.240 nan 0.000 0.454 85 F N 0.415 120.327 119.950 -0.064 0.000 2.653 85 F HA 0.544 5.077 4.527 0.011 0.000 0.304 85 F C 1.968 177.767 175.800 -0.002 0.000 1.092 85 F CA -0.917 57.055 58.000 -0.047 0.000 1.279 85 F CB -0.425 38.526 39.000 -0.082 0.000 1.044 85 F HN 0.068 nan 8.300 nan 0.000 0.564 86 A N -0.046 122.853 122.820 0.132 0.000 1.883 86 A HA -0.193 4.134 4.320 0.012 0.000 0.217 86 A C 2.302 179.954 177.584 0.114 0.000 1.186 86 A CA 2.575 54.692 52.037 0.134 0.000 0.624 86 A CB -1.116 17.939 19.000 0.091 0.000 0.822 86 A HN 0.304 nan 8.150 nan 0.000 0.444 87 T N 0.505 115.106 114.554 0.078 0.000 2.708 87 T HA -0.081 4.276 4.350 0.012 0.000 0.266 87 T C 1.816 176.584 174.700 0.114 0.000 1.037 87 T CA 1.439 63.581 62.100 0.070 0.000 1.146 87 T CB -0.391 68.500 68.868 0.038 0.000 0.865 87 T HN 0.352 nan 8.240 nan 0.000 0.435 88 L N 0.920 122.244 121.223 0.168 0.000 2.131 88 L HA -0.100 4.248 4.340 0.012 0.000 0.210 88 L C 2.898 179.957 176.870 0.316 0.000 1.092 88 L CA 0.985 55.984 54.840 0.264 0.000 0.759 88 L CB -0.606 41.643 42.059 0.317 0.000 0.903 88 L HN 0.311 nan 8.230 nan 0.000 0.435 89 S N 0.032 115.866 115.700 0.224 0.000 2.348 89 S HA -0.223 4.254 4.470 0.012 0.000 0.221 89 S C 1.815 176.516 174.600 0.167 0.000 1.033 89 S CA 1.570 59.913 58.200 0.237 0.000 1.010 89 S CB -0.098 63.244 63.200 0.236 0.000 0.891 89 S HN 0.439 nan 8.310 nan 0.000 0.442 90 E N 0.348 120.608 120.200 0.098 0.000 2.085 90 E HA -0.182 4.175 4.350 0.012 0.000 0.194 90 E C 2.109 178.700 176.600 -0.015 0.000 0.994 90 E CA 1.416 57.827 56.400 0.019 0.000 0.801 90 E CB -0.339 29.378 29.700 0.028 0.000 0.743 90 E HN 0.475 nan 8.360 nan 0.000 0.453 91 L N 0.485 121.731 121.223 0.038 0.000 2.046 91 L HA -0.191 4.156 4.340 0.012 0.000 0.208 91 L C 1.942 178.761 176.870 -0.084 0.000 1.077 91 L CA 2.007 56.831 54.840 -0.025 0.000 0.747 91 L CB -0.365 41.690 42.059 -0.007 0.000 0.896 91 L HN 0.073 nan 8.230 nan 0.000 0.432 92 H N -2.147 116.924 119.070 0.001 0.000 2.457 92 H HA -0.123 4.442 4.556 0.015 0.000 0.294 92 H C 2.311 177.564 175.328 -0.126 0.000 1.064 92 H CA 1.542 57.623 56.048 0.056 0.000 1.330 92 H CB -0.348 29.631 29.762 0.361 0.000 1.395 92 H HN 0.556 nan 8.280 nan 0.000 0.541 93 C N 0.152 119.235 119.300 -0.361 0.000 2.543 93 C HA -0.070 4.397 4.460 0.012 0.000 0.281 93 C C 2.179 176.947 174.990 -0.370 0.000 1.276 93 C CA 0.955 59.540 59.018 -0.722 0.000 1.700 93 C CB -0.352 26.708 27.740 -1.133 0.000 2.093 93 C HN 0.536 nan 8.230 nan 0.000 0.488 94 D N 0.249 120.486 120.400 -0.271 0.000 2.183 94 D HA -0.005 4.642 4.640 0.012 0.000 0.205 94 D C 2.136 178.248 176.300 -0.314 0.000 0.962 94 D CA 1.028 54.924 54.000 -0.174 0.000 0.849 94 D CB -0.207 40.570 40.800 -0.038 0.000 0.978 94 D HN 0.385 nan 8.370 nan 0.000 0.488 95 K N 0.020 120.211 120.400 -0.350 0.000 2.240 95 K HA 0.257 4.585 4.320 0.012 0.000 0.202 95 K C 2.120 178.394 176.600 -0.544 0.000 1.053 95 K CA 0.232 56.303 56.287 -0.359 0.000 0.973 95 K CB -0.284 32.108 32.500 -0.179 0.000 0.924 95 K HN 0.121 nan 8.250 nan 0.000 0.477 96 L N 0.274 121.234 121.223 -0.438 0.000 2.416 96 L HA 0.114 4.461 4.340 0.012 0.000 0.216 96 L C -0.331 176.451 176.870 -0.145 0.000 1.098 96 L CA 0.088 54.766 54.840 -0.269 0.000 0.840 96 L CB -0.467 41.445 42.059 -0.245 0.000 0.981 96 L HN 0.369 nan 8.230 nan 0.000 0.462 97 H N -0.851 118.231 119.070 0.021 0.000 2.770 97 H HA -0.100 4.462 4.556 0.010 0.000 0.309 97 H C -0.304 175.113 175.328 0.149 0.000 1.206 97 H CA 0.124 56.218 56.048 0.077 0.000 1.147 97 H CB -2.147 27.666 29.762 0.084 0.000 1.422 97 H HN 0.072 nan 8.280 nan 0.000 0.420 98 V N 1.518 121.503 119.914 0.118 0.000 2.406 98 V HA 0.038 4.165 4.120 0.012 0.000 0.272 98 V C 1.014 177.080 176.094 -0.046 0.000 1.043 98 V CA -0.545 61.658 62.300 -0.162 0.000 0.915 98 V CB 1.754 33.365 31.823 -0.353 0.000 0.988 98 V HN 0.289 nan 8.190 nan 0.000 0.466 99 D N 7.859 128.252 120.400 -0.012 0.000 2.472 99 D HA 0.066 4.713 4.640 0.012 0.000 0.248 99 D C -1.507 174.522 176.300 -0.452 0.000 1.174 99 D CA -1.610 52.332 54.000 -0.097 0.000 0.883 99 D CB 1.745 42.566 40.800 0.034 0.000 1.149 99 D HN 0.238 nan 8.370 nan 0.000 0.488 100 P HA -0.124 nan 4.420 nan 0.000 0.225 100 P C 0.939 177.904 177.300 -0.558 0.000 1.148 100 P CA 0.678 63.234 63.100 -0.907 0.000 0.779 100 P CB 0.271 31.591 31.700 -0.634 0.000 0.780 101 E N 0.425 120.435 120.200 -0.318 0.000 2.209 101 E HA -0.198 4.159 4.350 0.012 0.000 0.196 101 E C 1.727 178.223 176.600 -0.173 0.000 0.993 101 E CA 1.280 57.580 56.400 -0.167 0.000 0.819 101 E CB -0.999 28.655 29.700 -0.077 0.000 0.745 101 E HN 0.165 nan 8.360 nan 0.000 0.477 102 N N -0.402 118.131 118.700 -0.278 0.000 2.289 102 N HA -0.138 4.609 4.740 0.012 0.000 0.184 102 N C 1.272 176.702 175.510 -0.133 0.000 1.016 102 N CA 1.060 53.987 53.050 -0.205 0.000 0.872 102 N CB -0.245 38.095 38.487 -0.245 0.000 0.973 102 N HN 0.251 nan 8.380 nan 0.000 0.433 103 F N 1.704 121.601 119.950 -0.089 0.000 2.186 103 F HA -0.002 4.531 4.527 0.011 0.000 0.299 103 F C 2.397 178.153 175.800 -0.073 0.000 1.090 103 F CA 0.595 58.535 58.000 -0.100 0.000 1.307 103 F CB -0.661 38.252 39.000 -0.146 0.000 1.019 103 F HN -0.048 nan 8.300 nan 0.000 0.489 104 R N 0.234 120.782 120.500 0.080 0.000 2.075 104 R HA -0.089 4.258 4.340 0.012 0.000 0.232 104 R C 2.232 178.528 176.300 -0.007 0.000 1.126 104 R CA 1.226 57.346 56.100 0.033 0.000 0.963 104 R CB -0.764 29.537 30.300 0.002 0.000 0.858 104 R HN 0.296 nan 8.270 nan 0.000 0.435 105 L N 0.466 121.646 121.223 -0.071 0.000 2.017 105 L HA -0.191 4.156 4.340 0.012 0.000 0.208 105 L C 2.429 179.271 176.870 -0.047 0.000 1.073 105 L CA 0.780 55.520 54.840 -0.167 0.000 0.745 105 L CB -0.479 41.365 42.059 -0.358 0.000 0.894 105 L HN 0.176 nan 8.230 nan 0.000 0.432 106 L N 0.398 121.625 121.223 0.006 0.000 2.046 106 L HA -0.086 4.261 4.340 0.012 0.000 0.208 106 L C 2.376 179.258 176.870 0.020 0.000 1.077 106 L CA 2.085 56.947 54.840 0.036 0.000 0.747 106 L CB -1.189 40.912 42.059 0.069 0.000 0.896 106 L HN 0.160 nan 8.230 nan 0.000 0.432 107 G N -0.508 108.312 108.800 0.034 0.000 2.529 107 G HA2 -0.386 3.581 3.960 0.012 0.000 0.219 107 G HA3 -0.386 3.581 3.960 0.012 0.000 0.219 107 G C 1.477 176.413 174.900 0.060 0.000 1.177 107 G CA 1.124 46.252 45.100 0.046 0.000 0.773 107 G HN 0.473 nan 8.290 nan 0.000 0.573 108 N N 0.007 118.745 118.700 0.063 0.000 2.216 108 N HA -0.046 4.701 4.740 0.012 0.000 0.183 108 N C 2.354 177.916 175.510 0.086 0.000 1.017 108 N CA 0.871 53.973 53.050 0.086 0.000 0.861 108 N CB -0.459 38.080 38.487 0.087 0.000 0.986 108 N HN 0.192 nan 8.380 nan 0.000 0.428 109 V N 1.387 121.353 119.914 0.086 0.000 2.332 109 V HA -0.189 3.939 4.120 0.012 0.000 0.248 109 V C 2.335 178.439 176.094 0.016 0.000 1.055 109 V CA 1.097 63.439 62.300 0.070 0.000 1.038 109 V CB -0.524 31.352 31.823 0.088 0.000 0.651 109 V HN 0.221 nan 8.190 nan 0.000 0.450 110 L N -0.068 121.152 121.223 -0.005 0.000 2.046 110 L HA -0.115 4.232 4.340 0.012 0.000 0.208 110 L C 2.350 179.195 176.870 -0.041 0.000 1.077 110 L CA 1.837 56.650 54.840 -0.045 0.000 0.747 110 L CB -0.543 41.451 42.059 -0.108 0.000 0.896 110 L HN 0.118 nan 8.230 nan 0.000 0.432 111 V N -1.083 118.845 119.914 0.024 0.000 2.332 111 V HA -0.365 3.762 4.120 0.012 0.000 0.248 111 V C 2.657 178.715 176.094 -0.060 0.000 1.055 111 V CA 1.919 64.248 62.300 0.048 0.000 1.038 111 V CB -0.785 31.162 31.823 0.207 0.000 0.651 111 V HN 0.665 nan 8.190 nan 0.000 0.450 112 C N -0.799 118.497 119.300 -0.006 0.000 2.413 112 C HA -0.119 4.348 4.460 0.012 0.000 0.276 112 C C 2.743 177.692 174.990 -0.069 0.000 1.248 112 C CA 0.975 59.980 59.018 -0.022 0.000 1.742 112 C CB -0.834 26.906 27.740 -0.001 0.000 2.017 112 C HN 0.450 nan 8.230 nan 0.000 0.481 113 V N 0.760 120.628 119.914 -0.076 0.000 2.427 113 V HA -0.181 3.946 4.120 0.012 0.000 0.248 113 V C 2.295 178.311 176.094 -0.129 0.000 1.051 113 V CA 1.688 63.952 62.300 -0.061 0.000 1.048 113 V CB -0.535 31.247 31.823 -0.068 0.000 0.666 113 V HN 0.554 nan 8.190 nan 0.000 0.456 114 L N 0.099 121.167 121.223 -0.259 0.000 2.046 114 L HA -0.156 4.191 4.340 0.012 0.000 0.208 114 L C 2.727 179.274 176.870 -0.539 0.000 1.077 114 L CA 1.587 56.207 54.840 -0.366 0.000 0.747 114 L CB -0.822 40.851 42.059 -0.643 0.000 0.896 114 L HN 0.362 nan 8.230 nan 0.000 0.432 115 A N -1.067 121.317 122.820 -0.727 0.000 1.933 115 A HA -0.272 4.056 4.320 0.012 0.000 0.218 115 A C 2.254 179.817 177.584 -0.036 0.000 1.175 115 A CA 1.643 53.484 52.037 -0.328 0.000 0.628 115 A CB -0.935 18.046 19.000 -0.033 0.000 0.814 115 A HN 0.531 nan 8.150 nan 0.000 0.444 116 H N -2.251 116.735 119.070 -0.140 0.000 2.389 116 H HA -0.194 4.369 4.556 0.012 0.000 0.299 116 H C 2.151 177.408 175.328 -0.119 0.000 1.081 116 H CA 1.876 57.868 56.048 -0.094 0.000 1.345 116 H CB -0.016 29.695 29.762 -0.085 0.000 1.393 116 H HN 0.701 nan 8.280 nan 0.000 0.520 117 H N -0.583 118.262 119.070 -0.374 0.000 2.372 117 H HA -0.061 4.502 4.556 0.013 0.000 0.301 117 H C 1.270 176.227 175.328 -0.617 0.000 1.065 117 H CA 1.808 57.477 56.048 -0.631 0.000 1.364 117 H CB -0.085 29.179 29.762 -0.829 0.000 1.406 117 H HN 0.230 nan 8.280 nan 0.000 0.521 118 F N -0.321 119.529 119.950 -0.168 0.000 2.746 118 F HA 0.258 4.792 4.527 0.012 0.000 0.297 118 F C 2.001 177.768 175.800 -0.054 0.000 1.113 118 F CA 0.572 58.498 58.000 -0.123 0.000 1.367 118 F CB -0.079 38.923 39.000 0.003 0.000 1.111 118 F HN 0.427 nan 8.300 nan 0.000 0.590 119 G N 1.876 110.729 108.800 0.087 0.000 2.634 119 G HA2 -0.490 3.477 3.960 0.012 0.000 0.309 119 G HA3 -0.490 3.477 3.960 0.012 0.000 0.309 119 G C 1.365 176.362 174.900 0.162 0.000 1.265 119 G CA 0.877 46.031 45.100 0.091 0.000 0.998 119 G HN 0.473 nan 8.290 nan 0.000 0.551 120 K N 1.043 121.510 120.400 0.112 0.000 2.360 120 K HA 0.015 4.342 4.320 0.012 0.000 0.201 120 K C 2.103 178.775 176.600 0.120 0.000 1.046 120 K CA 2.164 58.515 56.287 0.105 0.000 0.945 120 K CB -0.109 32.430 32.500 0.065 0.000 0.750 120 K HN 0.641 nan 8.250 nan 0.000 0.464 121 E N 0.314 120.603 120.200 0.148 0.000 2.268 121 E HA -0.146 4.211 4.350 0.012 0.000 0.195 121 E C -0.223 176.480 176.600 0.173 0.000 0.995 121 E CA 0.262 56.742 56.400 0.133 0.000 0.836 121 E CB -0.016 29.765 29.700 0.134 0.000 0.763 121 E HN 0.385 nan 8.360 nan 0.000 0.491 122 F N 2.922 122.915 119.950 0.072 0.000 2.652 122 F HA 0.120 4.655 4.527 0.012 0.000 0.352 122 F C 0.110 175.947 175.800 0.062 0.000 1.259 122 F CA -0.256 57.783 58.000 0.065 0.000 1.249 122 F CB -0.386 38.677 39.000 0.105 0.000 1.628 122 F HN -0.126 nan 8.300 nan 0.000 0.654 123 T N 1.798 116.299 114.554 -0.088 0.000 2.788 123 T HA 0.252 4.609 4.350 0.012 0.000 0.287 123 T C -1.591 173.017 174.700 -0.154 0.000 1.007 123 T CA -1.543 60.514 62.100 -0.072 0.000 1.005 123 T CB 1.172 70.015 68.868 -0.042 0.000 1.012 123 T HN 0.154 nan 8.240 nan 0.000 0.530 124 P HA -0.033 nan 4.420 nan 0.000 0.215 124 P C -1.471 175.771 177.300 -0.097 0.000 1.157 124 P CA 1.346 64.403 63.100 -0.072 0.000 0.874 124 P CB -1.123 30.563 31.700 -0.024 0.000 0.790 125 P HA -0.076 nan 4.420 nan 0.000 0.219 125 P C 1.558 178.798 177.300 -0.100 0.000 1.150 125 P CA 0.943 64.000 63.100 -0.071 0.000 0.814 125 P CB -0.413 31.257 31.700 -0.050 0.000 0.787 126 V N 0.288 120.107 119.914 -0.157 0.000 2.358 126 V HA -0.264 3.863 4.120 0.012 0.000 0.246 126 V C 2.760 178.686 176.094 -0.280 0.000 1.047 126 V CA 1.979 64.169 62.300 -0.184 0.000 1.035 126 V CB -1.276 30.405 31.823 -0.237 0.000 0.658 126 V HN 0.200 nan 8.190 nan 0.000 0.452 127 Q N 0.261 119.741 119.800 -0.534 0.000 2.084 127 Q HA -0.220 4.127 4.340 0.012 0.000 0.202 127 Q C 2.224 178.203 176.000 -0.034 0.000 0.978 127 Q CA 2.061 57.617 55.803 -0.411 0.000 0.844 127 Q CB -0.303 28.267 28.738 -0.280 0.000 0.898 127 Q HN 0.602 nan 8.270 nan 0.000 0.426 128 A N 0.883 123.676 122.820 -0.046 0.000 1.940 128 A HA -0.134 4.193 4.320 0.012 0.000 0.219 128 A C 2.299 179.888 177.584 0.010 0.000 1.176 128 A CA 1.758 53.795 52.037 0.001 0.000 0.631 128 A CB -0.964 18.027 19.000 -0.015 0.000 0.814 128 A HN 0.594 nan 8.150 nan 0.000 0.446 129 A N -1.624 121.187 122.820 -0.015 0.000 1.898 129 A HA -0.074 4.253 4.320 0.012 0.000 0.216 129 A C 2.091 179.633 177.584 -0.070 0.000 1.181 129 A CA 1.516 53.514 52.037 -0.064 0.000 0.620 129 A CB -0.782 18.154 19.000 -0.106 0.000 0.819 129 A HN 0.571 nan 8.150 nan 0.000 0.442 130 Y N 0.242 120.561 120.300 0.032 0.000 2.293 130 Y HA -0.182 4.375 4.550 0.012 0.000 0.291 130 Y C 2.817 178.789 175.900 0.120 0.000 1.137 130 Y CA 1.653 59.828 58.100 0.125 0.000 1.202 130 Y CB 0.017 38.641 38.460 0.274 0.000 0.990 130 Y HN 0.327 nan 8.280 nan 0.000 0.537 131 Q N 0.380 120.313 119.800 0.222 0.000 2.124 131 Q HA -0.185 4.162 4.340 0.012 0.000 0.202 131 Q C 2.000 178.056 176.000 0.093 0.000 0.977 131 Q CA 1.334 57.231 55.803 0.156 0.000 0.850 131 Q CB -0.256 28.553 28.738 0.117 0.000 0.901 131 Q HN 0.502 nan 8.270 nan 0.000 0.429 132 K N -0.010 120.418 120.400 0.046 0.000 2.057 132 K HA -0.078 4.249 4.320 0.012 0.000 0.207 132 K C 2.215 178.813 176.600 -0.003 0.000 1.049 132 K CA 1.091 57.384 56.287 0.010 0.000 0.931 132 K CB -0.024 32.462 32.500 -0.022 0.000 0.714 132 K HN -0.030 nan 8.250 nan 0.000 0.440 133 V N 1.330 121.230 119.914 -0.025 0.000 2.295 133 V HA -0.224 3.903 4.120 0.012 0.000 0.246 133 V C 2.343 178.465 176.094 0.046 0.000 1.049 133 V CA 1.928 64.196 62.300 -0.053 0.000 1.024 133 V CB -0.451 31.277 31.823 -0.159 0.000 0.648 133 V HN 0.256 nan 8.190 nan 0.000 0.447 134 V N -0.858 119.153 119.914 0.161 0.000 2.515 134 V HA -0.087 4.040 4.120 0.012 0.000 0.250 134 V C 2.424 178.577 176.094 0.098 0.000 1.058 134 V CA 1.777 64.199 62.300 0.204 0.000 1.064 134 V CB -1.263 30.688 31.823 0.214 0.000 0.675 134 V HN 0.375 nan 8.190 nan 0.000 0.461 135 A N 1.438 124.298 122.820 0.067 0.000 1.898 135 A HA 0.102 4.429 4.320 0.012 0.000 0.216 135 A C 2.392 179.980 177.584 0.007 0.000 1.181 135 A CA 1.800 53.860 52.037 0.038 0.000 0.620 135 A CB -1.452 17.569 19.000 0.035 0.000 0.819 135 A HN 0.678 nan 8.150 nan 0.000 0.442 136 G N -0.453 108.342 108.800 -0.008 0.000 2.421 136 G HA2 -0.128 3.839 3.960 0.012 0.000 0.216 136 G HA3 -0.128 3.839 3.960 0.012 0.000 0.216 136 G C 1.520 176.380 174.900 -0.066 0.000 1.171 136 G CA 1.295 46.376 45.100 -0.032 0.000 0.775 136 G HN 0.306 nan 8.290 nan 0.000 0.543 137 V N 1.570 121.426 119.914 -0.098 0.000 2.295 137 V HA -0.121 4.007 4.120 0.012 0.000 0.246 137 V C 3.346 179.262 176.094 -0.297 0.000 1.049 137 V CA 2.032 64.184 62.300 -0.247 0.000 1.024 137 V CB -0.909 30.774 31.823 -0.232 0.000 0.648 137 V HN 0.480 nan 8.190 nan 0.000 0.447 138 A N 0.417 123.152 122.820 -0.143 0.000 1.908 138 A HA -0.260 4.068 4.320 0.012 0.000 0.218 138 A C 2.069 179.622 177.584 -0.050 0.000 1.181 138 A CA 2.192 54.179 52.037 -0.083 0.000 0.627 138 A CB -0.726 18.311 19.000 0.060 0.000 0.818 138 A HN 0.590 nan 8.150 nan 0.000 0.445 139 N N 0.341 119.024 118.700 -0.029 0.000 2.166 139 N HA -0.101 4.646 4.740 0.012 0.000 0.186 139 N C 1.870 177.385 175.510 0.008 0.000 1.019 139 N CA 1.538 54.590 53.050 0.005 0.000 0.856 139 N CB -0.589 37.900 38.487 0.004 0.000 0.993 139 N HN 0.481 nan 8.380 nan 0.000 0.426 140 A N 0.986 123.776 122.820 -0.050 0.000 1.933 140 A HA -0.039 4.288 4.320 0.012 0.000 0.218 140 A C 2.320 179.901 177.584 -0.006 0.000 1.175 140 A CA 0.894 52.927 52.037 -0.006 0.000 0.628 140 A CB -0.672 18.350 19.000 0.037 0.000 0.814 140 A HN 0.231 nan 8.150 nan 0.000 0.444 141 L N -1.157 119.922 121.223 -0.240 0.000 2.291 141 L HA -0.078 4.269 4.340 0.012 0.000 0.214 141 L C 2.655 179.557 176.870 0.052 0.000 1.120 141 L CA 0.762 55.395 54.840 -0.344 0.000 0.799 141 L CB -0.204 41.136 42.059 -1.197 0.000 0.925 141 L HN 0.436 nan 8.230 nan 0.000 0.446 142 A N -2.061 120.826 122.820 0.112 0.000 2.238 142 A HA -0.107 4.220 4.320 0.012 0.000 0.210 142 A C 2.049 179.796 177.584 0.271 0.000 1.179 142 A CA 0.109 52.209 52.037 0.105 0.000 0.827 142 A CB -0.681 18.307 19.000 -0.021 0.000 0.856 142 A HN 0.423 nan 8.150 nan 0.000 0.488 143 H N 0.398 119.573 119.070 0.176 0.000 2.387 143 H HA -0.009 4.554 4.556 0.012 0.000 0.299 143 H C 0.669 176.119 175.328 0.204 0.000 1.090 143 H CA 1.292 57.431 56.048 0.151 0.000 1.332 143 H CB 0.255 30.078 29.762 0.102 0.000 1.386 143 H HN 0.200 nan 8.280 nan 0.000 0.516 144 K N 0.699 121.193 120.400 0.156 0.000 2.437 144 K HA 0.013 4.340 4.320 0.012 0.000 0.198 144 K C -0.532 176.176 176.600 0.179 0.000 1.024 144 K CA -0.216 56.105 56.287 0.057 0.000 1.148 144 K CB -0.235 32.314 32.500 0.082 0.000 0.860 144 K HN 0.217 nan 8.250 nan 0.000 0.515 145 Y N 1.923 122.276 120.300 0.088 0.000 2.497 145 Y HA -0.024 4.534 4.550 0.013 0.000 0.334 145 Y C 1.165 177.136 175.900 0.118 0.000 1.199 145 Y CA 0.274 58.430 58.100 0.094 0.000 1.425 145 Y CB 0.338 38.835 38.460 0.062 0.000 1.291 145 Y HN 0.297 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.123 119.070 0.089 0.000 2.539 146 H HA 0.000 4.563 4.556 0.011 0.000 0.296 146 H CA 0.000 56.080 56.048 0.054 0.000 1.023 146 H CB 0.000 29.766 29.762 0.007 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496