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 1nej_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPVEKSA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.078 176.094 -0.026 0.000 1.182 1 V CA 0.000 62.323 62.300 0.039 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 H N 5.818 124.880 119.070 -0.013 0.000 2.594 2 H HA 0.609 5.165 4.556 -0.000 0.000 0.304 2 H C -0.865 174.447 175.328 -0.027 0.000 1.068 2 H CA -0.199 55.839 56.048 -0.018 0.000 1.308 2 H CB 1.333 31.088 29.762 -0.011 0.000 1.409 2 H HN 0.433 nan 8.280 nan 0.000 0.460 3 L N 1.002 122.233 121.223 0.014 0.000 2.323 3 L HA 0.379 4.719 4.340 -0.000 0.000 0.265 3 L C 0.715 177.576 176.870 -0.015 0.000 1.012 3 L CA -1.121 53.711 54.840 -0.013 0.000 0.820 3 L CB 0.819 42.842 42.059 -0.061 0.000 1.334 3 L HN 0.334 nan 8.230 nan 0.000 0.427 4 T N -0.065 114.478 114.554 -0.019 0.000 2.919 4 T HA 0.269 4.619 4.350 -0.000 0.000 0.302 4 T C -1.663 173.017 174.700 -0.033 0.000 1.031 4 T CA -0.821 61.268 62.100 -0.018 0.000 1.127 4 T CB 0.715 69.573 68.868 -0.017 0.000 0.952 4 T HN 0.575 nan 8.240 nan 0.000 0.540 5 P HA -0.154 nan 4.420 nan 0.000 0.218 5 P C 1.527 178.805 177.300 -0.037 0.000 1.150 5 P CA 0.678 63.759 63.100 -0.031 0.000 0.841 5 P CB -0.001 31.687 31.700 -0.020 0.000 0.784 6 V N -0.124 119.770 119.914 -0.034 0.000 2.358 6 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 6 V C 1.992 178.055 176.094 -0.053 0.000 1.047 6 V CA 1.943 64.222 62.300 -0.036 0.000 1.035 6 V CB -0.764 31.042 31.823 -0.029 0.000 0.658 6 V HN 0.094 nan 8.190 nan 0.000 0.452 7 E N -0.632 119.530 120.200 -0.064 0.000 2.208 7 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 7 E C 2.179 178.707 176.600 -0.121 0.000 0.988 7 E CA 0.712 57.056 56.400 -0.093 0.000 0.828 7 E CB -0.092 29.554 29.700 -0.091 0.000 0.763 7 E HN 0.380 nan 8.360 nan 0.000 0.478 8 K N 0.623 120.963 120.400 -0.100 0.000 2.103 8 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 8 K C 2.032 178.573 176.600 -0.098 0.000 1.052 8 K CA 0.893 57.112 56.287 -0.112 0.000 0.945 8 K CB 0.076 32.523 32.500 -0.089 0.000 0.722 8 K HN -0.037 nan 8.250 nan 0.000 0.443 9 S N 0.493 116.151 115.700 -0.070 0.000 2.395 9 S HA -0.009 4.461 4.470 -0.000 0.000 0.225 9 S C 1.986 176.559 174.600 -0.044 0.000 1.027 9 S CA 0.851 59.023 58.200 -0.047 0.000 0.965 9 S CB 0.010 63.191 63.200 -0.031 0.000 0.812 9 S HN 0.429 nan 8.310 nan 0.000 0.482 10 A N 1.559 124.342 122.820 -0.061 0.000 1.969 10 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 10 A C 2.355 179.901 177.584 -0.064 0.000 1.169 10 A CA 1.566 53.570 52.037 -0.055 0.000 0.635 10 A CB -0.784 18.175 19.000 -0.068 0.000 0.810 10 A HN 0.500 nan 8.150 nan 0.000 0.445 11 V N -3.371 116.454 119.914 -0.148 0.000 2.535 11 V HA -0.079 4.041 4.120 -0.000 0.000 0.246 11 V C 2.110 178.183 176.094 -0.035 0.000 1.045 11 V CA 2.269 64.422 62.300 -0.245 0.000 1.058 11 V CB -1.554 29.898 31.823 -0.618 0.000 0.689 11 V HN 0.359 nan 8.190 nan 0.000 0.461 12 T N 1.441 115.977 114.554 -0.031 0.000 2.821 12 T HA 0.021 4.370 4.350 -0.000 0.000 0.267 12 T C 2.124 176.894 174.700 0.117 0.000 1.046 12 T CA 1.906 64.037 62.100 0.051 0.000 1.139 12 T CB -0.460 68.412 68.868 0.006 0.000 0.871 12 T HN 0.723 nan 8.240 nan 0.000 0.454 13 A N 1.295 124.159 122.820 0.074 0.000 1.970 13 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 13 A C 2.228 179.867 177.584 0.092 0.000 1.170 13 A CA 0.628 52.711 52.037 0.077 0.000 0.645 13 A CB -0.564 18.463 19.000 0.044 0.000 0.816 13 A HN 0.383 nan 8.150 nan 0.000 0.447 14 L N -1.304 119.972 121.223 0.088 0.000 2.072 14 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 14 L C 2.125 179.042 176.870 0.079 0.000 1.079 14 L CA 1.652 56.477 54.840 -0.025 0.000 0.752 14 L CB -0.905 41.185 42.059 0.052 0.000 0.906 14 L HN 0.761 nan 8.230 nan 0.000 0.436 15 W N 0.730 122.072 121.300 0.069 0.000 2.467 15 W HA -0.075 4.585 4.660 -0.000 0.000 0.275 15 W C 1.784 178.368 176.519 0.108 0.000 1.239 15 W CA 0.940 58.361 57.345 0.127 0.000 1.266 15 W CB -0.041 29.515 29.460 0.160 0.000 1.112 15 W HN 0.329 nan 8.180 nan 0.000 0.576 16 G N 0.348 109.288 108.800 0.234 0.000 2.679 16 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.212 16 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.212 16 G C 1.340 176.303 174.900 0.106 0.000 1.137 16 G CA 0.364 45.548 45.100 0.141 0.000 0.787 16 G HN 0.192 nan 8.290 nan 0.000 0.534 17 K N -0.202 120.287 120.400 0.150 0.000 2.413 17 K HA 0.255 4.575 4.320 -0.000 0.000 0.204 17 K C 0.094 176.851 176.600 0.262 0.000 1.041 17 K CA -0.321 56.098 56.287 0.220 0.000 1.082 17 K CB 1.459 34.175 32.500 0.360 0.000 0.871 17 K HN 0.121 nan 8.250 nan 0.000 0.535 18 V N 2.423 122.409 119.914 0.119 0.000 2.715 18 V HA 0.012 4.132 4.120 -0.000 0.000 0.299 18 V C 0.222 176.238 176.094 -0.129 0.000 1.054 18 V CA -0.270 62.008 62.300 -0.037 0.000 1.077 18 V CB 0.887 32.404 31.823 -0.511 0.000 0.972 18 V HN 0.277 nan 8.190 nan 0.000 0.484 19 N N 4.593 123.213 118.700 -0.134 0.000 2.605 19 N HA 0.023 4.762 4.740 -0.000 0.000 0.258 19 N C 0.744 176.165 175.510 -0.148 0.000 1.156 19 N CA -0.004 52.985 53.050 -0.102 0.000 1.008 19 N CB 1.013 39.484 38.487 -0.026 0.000 1.354 19 N HN 0.669 nan 8.380 nan 0.000 0.509 20 V N -0.304 119.525 119.914 -0.142 0.000 3.519 20 V HA 0.000 4.120 4.120 -0.000 0.000 0.272 20 V C 0.309 176.359 176.094 -0.074 0.000 1.238 20 V CA 0.899 63.122 62.300 -0.128 0.000 1.194 20 V CB -0.430 31.338 31.823 -0.091 0.000 0.923 20 V HN 0.282 nan 8.190 nan 0.000 0.517 21 D N 0.317 120.677 120.400 -0.067 0.000 2.680 21 D HA 0.139 4.779 4.640 -0.000 0.000 0.295 21 D C 1.693 177.971 176.300 -0.037 0.000 1.097 21 D CA 0.550 54.526 54.000 -0.040 0.000 0.952 21 D CB 0.264 41.046 40.800 -0.030 0.000 1.491 21 D HN 0.556 nan 8.370 nan 0.000 0.486 22 E N 0.137 120.316 120.200 -0.036 0.000 2.501 22 E HA 0.131 4.481 4.350 -0.000 0.000 0.200 22 E C 1.139 177.711 176.600 -0.045 0.000 1.016 22 E CA -0.034 56.358 56.400 -0.014 0.000 0.921 22 E CB 1.379 31.093 29.700 0.023 0.000 1.034 22 E HN -0.023 nan 8.360 nan 0.000 0.468 23 V N -0.192 119.639 119.914 -0.138 0.000 2.436 23 V HA -0.011 4.109 4.120 -0.000 0.000 0.240 23 V C 2.222 178.210 176.094 -0.177 0.000 1.040 23 V CA 1.779 63.919 62.300 -0.267 0.000 1.052 23 V CB -0.301 31.281 31.823 -0.401 0.000 0.707 23 V HN 0.408 nan 8.190 nan 0.000 0.469 24 G N 0.292 109.023 108.800 -0.116 0.000 2.422 24 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 24 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 24 G C 1.566 176.446 174.900 -0.033 0.000 1.146 24 G CA 0.969 46.038 45.100 -0.052 0.000 0.769 24 G HN 0.584 nan 8.290 nan 0.000 0.547 25 G N -0.074 108.708 108.800 -0.030 0.000 2.484 25 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.218 25 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.218 25 G C 1.460 176.344 174.900 -0.026 0.000 1.130 25 G CA 0.918 46.010 45.100 -0.013 0.000 0.784 25 G HN 0.526 nan 8.290 nan 0.000 0.543 26 E N -0.019 120.155 120.200 -0.044 0.000 2.230 26 E HA 0.185 4.535 4.350 -0.000 0.000 0.192 26 E C 2.623 179.183 176.600 -0.068 0.000 0.987 26 E CA 0.550 56.922 56.400 -0.047 0.000 0.841 26 E CB 0.020 29.701 29.700 -0.031 0.000 0.783 26 E HN 0.339 nan 8.360 nan 0.000 0.481 27 A N 0.844 123.619 122.820 -0.074 0.000 1.874 27 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 27 A C 2.029 179.601 177.584 -0.020 0.000 1.189 27 A CA 0.665 52.665 52.037 -0.062 0.000 0.615 27 A CB -0.476 18.478 19.000 -0.078 0.000 0.830 27 A HN 0.318 nan 8.150 nan 0.000 0.443 28 L N -0.015 121.200 121.223 -0.014 0.000 2.093 28 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 28 L C 2.411 179.255 176.870 -0.043 0.000 1.085 28 L CA 1.998 56.828 54.840 -0.015 0.000 0.755 28 L CB -0.713 41.334 42.059 -0.020 0.000 0.904 28 L HN 0.327 nan 8.230 nan 0.000 0.435 29 G N -1.006 107.770 108.800 -0.040 0.000 2.402 29 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 29 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 29 G C 1.740 176.606 174.900 -0.057 0.000 1.162 29 G CA 0.582 45.655 45.100 -0.044 0.000 0.777 29 G HN 0.334 nan 8.290 nan 0.000 0.539 30 R N -0.616 119.845 120.500 -0.065 0.000 2.189 30 R HA 0.073 4.413 4.340 -0.000 0.000 0.223 30 R C 2.392 178.633 176.300 -0.098 0.000 1.092 30 R CA 0.605 56.646 56.100 -0.097 0.000 0.989 30 R CB -0.314 29.919 30.300 -0.111 0.000 0.876 30 R HN 0.373 nan 8.270 nan 0.000 0.457 31 L N 0.979 122.193 121.223 -0.016 0.000 2.017 31 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 31 L C 1.800 178.669 176.870 -0.001 0.000 1.073 31 L CA 1.734 56.628 54.840 0.091 0.000 0.745 31 L CB -0.295 41.843 42.059 0.130 0.000 0.894 31 L HN 0.099 nan 8.230 nan 0.000 0.432 32 L N -1.597 119.606 121.223 -0.032 0.000 2.191 32 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 32 L C 2.230 179.035 176.870 -0.109 0.000 1.103 32 L CA 0.659 55.471 54.840 -0.048 0.000 0.769 32 L CB -0.642 41.407 42.059 -0.015 0.000 0.908 32 L HN 0.158 nan 8.230 nan 0.000 0.438 33 V N -1.448 118.383 119.914 -0.138 0.000 2.500 33 V HA -0.091 4.029 4.120 -0.000 0.000 0.243 33 V C 2.218 178.159 176.094 -0.256 0.000 1.039 33 V CA 0.888 63.093 62.300 -0.158 0.000 1.053 33 V CB 0.361 32.107 31.823 -0.128 0.000 0.695 33 V HN 0.162 nan 8.190 nan 0.000 0.463 34 V N -1.449 118.229 119.914 -0.395 0.000 2.535 34 V HA -0.041 4.079 4.120 -0.000 0.000 0.246 34 V C 0.672 176.245 176.094 -0.868 0.000 1.045 34 V CA 1.112 63.021 62.300 -0.651 0.000 1.058 34 V CB -0.536 30.757 31.823 -0.884 0.000 0.689 34 V HN 0.596 nan 8.190 nan 0.000 0.461 35 Y N -0.647 119.351 120.300 -0.503 0.000 2.837 35 Y HA 0.413 4.963 4.550 -0.000 0.000 0.356 35 Y C -1.856 173.365 175.900 -1.132 0.000 1.035 35 Y CA -3.229 54.130 58.100 -1.236 0.000 1.165 35 Y CB 0.318 38.117 38.460 -1.101 0.000 1.147 35 Y HN 0.136 nan 8.280 nan 0.000 0.628 36 P HA -0.248 nan 4.420 nan 0.000 0.217 36 P C 1.381 178.648 177.300 -0.055 0.000 1.158 36 P CA 2.327 65.308 63.100 -0.198 0.000 0.887 36 P CB -0.069 31.613 31.700 -0.031 0.000 0.792 37 W N 0.261 121.664 121.300 0.172 0.000 2.336 37 W HA -0.204 4.456 4.660 -0.000 0.000 0.277 37 W C 1.551 178.232 176.519 0.271 0.000 1.211 37 W CA 1.833 59.284 57.345 0.176 0.000 1.187 37 W CB -2.801 26.756 29.460 0.161 0.000 1.132 37 W HN 0.017 nan 8.180 nan 0.000 0.562 38 T N -2.010 112.664 114.554 0.201 0.000 3.072 38 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 38 T C 1.531 176.520 174.700 0.481 0.000 1.127 38 T CA 1.321 63.673 62.100 0.420 0.000 1.107 38 T CB -0.477 68.502 68.868 0.186 0.000 0.910 38 T HN 0.481 nan 8.240 nan 0.000 0.513 39 Q N 0.422 120.396 119.800 0.291 0.000 2.291 39 Q HA 0.083 4.423 4.340 -0.000 0.000 0.205 39 Q C 2.436 178.564 176.000 0.213 0.000 0.970 39 Q CA 0.676 56.633 55.803 0.256 0.000 0.876 39 Q CB -0.192 28.633 28.738 0.145 0.000 0.935 39 Q HN 0.486 nan 8.270 nan 0.000 0.455 40 R N -0.199 120.398 120.500 0.161 0.000 2.237 40 R HA -0.095 4.245 4.340 -0.000 0.000 0.219 40 R C 0.855 177.006 176.300 -0.248 0.000 1.080 40 R CA 0.875 56.944 56.100 -0.051 0.000 0.995 40 R CB 0.135 30.360 30.300 -0.126 0.000 0.875 40 R HN 0.223 nan 8.270 nan 0.000 0.462 41 F N -1.590 118.285 119.950 -0.125 0.000 2.754 41 F HA 0.136 4.663 4.527 -0.000 0.000 0.297 41 F C 0.225 175.554 175.800 -0.784 0.000 1.122 41 F CA 0.182 57.929 58.000 -0.421 0.000 1.400 41 F CB 0.519 39.199 39.000 -0.532 0.000 1.117 41 F HN -0.131 nan 8.300 nan 0.000 0.587 42 F N 0.025 119.957 119.950 -0.030 0.000 2.627 42 F HA 0.282 4.809 4.527 0.000 0.000 0.329 42 F C 1.093 176.841 175.800 -0.087 0.000 1.378 42 F CA -0.778 57.044 58.000 -0.298 0.000 1.134 42 F CB -0.285 38.400 39.000 -0.524 0.000 1.229 42 F HN -0.046 nan 8.300 nan 0.000 0.537 43 E N -0.282 119.956 120.200 0.063 0.000 2.230 43 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 43 E C 1.827 178.525 176.600 0.164 0.000 0.987 43 E CA 0.988 57.448 56.400 0.099 0.000 0.841 43 E CB 0.126 29.845 29.700 0.033 0.000 0.783 43 E HN 0.367 nan 8.360 nan 0.000 0.481 44 S N -0.095 115.726 115.700 0.203 0.000 2.720 44 S HA 0.034 4.504 4.470 -0.000 0.000 0.222 44 S C 1.005 175.923 174.600 0.529 0.000 0.958 44 S CA 0.115 58.488 58.200 0.288 0.000 0.943 44 S CB -0.126 63.224 63.200 0.250 0.000 0.779 44 S HN 0.066 nan 8.310 nan 0.000 0.526 45 F N 1.967 121.984 119.950 0.111 0.000 2.553 45 F HA 0.455 4.982 4.527 -0.000 0.000 0.282 45 F C 1.606 177.444 175.800 0.062 0.000 1.089 45 F CA -0.270 57.787 58.000 0.095 0.000 1.411 45 F CB -0.692 38.385 39.000 0.128 0.000 1.125 45 F HN 0.402 nan 8.300 nan 0.000 0.610 46 G N 1.592 110.538 108.800 0.242 0.000 2.981 46 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.686 46 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.686 46 G C -0.589 174.374 174.900 0.105 0.000 1.068 46 G CA -0.465 44.715 45.100 0.134 0.000 0.806 46 G HN 0.517 nan 8.290 nan 0.000 0.568 47 D N -0.359 120.090 120.400 0.082 0.000 5.070 47 D HA -0.022 4.618 4.640 -0.000 0.000 0.239 47 D C 0.259 176.599 176.300 0.066 0.000 1.194 47 D CA 1.414 55.450 54.000 0.061 0.000 1.284 47 D CB -0.673 40.151 40.800 0.041 0.000 0.729 47 D HN 1.202 nan 8.370 nan 0.000 0.365 48 L N 2.825 124.085 121.223 0.061 0.000 3.443 48 L HA 0.199 4.539 4.340 -0.000 0.000 0.339 48 L C 1.722 178.613 176.870 0.035 0.000 1.326 48 L CA 0.488 55.361 54.840 0.054 0.000 0.920 48 L CB 0.211 42.316 42.059 0.077 0.000 1.364 48 L HN 0.440 nan 8.230 nan 0.000 0.612 49 S N -2.416 113.301 115.700 0.029 0.000 2.453 49 S HA 0.079 4.549 4.470 -0.000 0.000 0.231 49 S C 0.913 175.519 174.600 0.010 0.000 1.005 49 S CA 0.753 58.966 58.200 0.021 0.000 0.949 49 S CB -0.365 62.847 63.200 0.020 0.000 0.774 49 S HN 0.457 nan 8.310 nan 0.000 0.510 50 T N -2.040 112.517 114.554 0.006 0.000 2.903 50 T HA 0.515 4.865 4.350 -0.000 0.000 0.299 50 T C -2.637 172.057 174.700 -0.009 0.000 1.093 50 T CA -1.818 60.280 62.100 -0.003 0.000 1.002 50 T CB 2.031 70.898 68.868 -0.003 0.000 1.127 50 T HN -0.185 nan 8.240 nan 0.000 0.488 51 P HA -0.098 nan 4.420 nan 0.000 0.216 51 P C 0.525 177.812 177.300 -0.022 0.000 1.150 51 P CA 1.338 64.421 63.100 -0.030 0.000 0.837 51 P CB -0.043 31.632 31.700 -0.042 0.000 0.786 52 D N 0.301 120.691 120.400 -0.017 0.000 2.178 52 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 52 D C 2.132 178.427 176.300 -0.007 0.000 0.980 52 D CA 1.569 55.561 54.000 -0.013 0.000 0.842 52 D CB -0.592 40.202 40.800 -0.011 0.000 0.948 52 D HN 0.173 nan 8.370 nan 0.000 0.472 53 A N 0.098 122.916 122.820 -0.003 0.000 1.975 53 A HA 0.006 4.325 4.320 -0.000 0.000 0.215 53 A C 2.248 179.839 177.584 0.010 0.000 1.170 53 A CA 0.444 52.484 52.037 0.005 0.000 0.656 53 A CB -0.343 18.663 19.000 0.010 0.000 0.821 53 A HN 0.129 nan 8.150 nan 0.000 0.449 54 V N 0.150 120.068 119.914 0.007 0.000 2.358 54 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 54 V C 2.630 178.727 176.094 0.005 0.000 1.047 54 V CA 1.878 64.185 62.300 0.012 0.000 1.035 54 V CB -0.695 31.126 31.823 -0.004 0.000 0.658 54 V HN 0.471 nan 8.190 nan 0.000 0.452 55 M N 0.707 120.302 119.600 -0.008 0.000 2.123 55 M HA 0.106 4.586 4.480 -0.000 0.000 0.263 55 M C 1.777 178.074 176.300 -0.006 0.000 1.069 55 M CA 1.504 56.797 55.300 -0.011 0.000 1.133 55 M CB -1.436 31.154 32.600 -0.017 0.000 1.356 55 M HN 0.398 nan 8.290 nan 0.000 0.415 56 G N 2.471 111.268 108.800 -0.006 0.000 3.458 56 G HA2 0.075 4.035 3.960 -0.000 0.000 0.256 56 G HA3 0.075 4.035 3.960 -0.000 0.000 0.256 56 G C -0.195 174.702 174.900 -0.004 0.000 0.938 56 G CA -0.219 44.876 45.100 -0.007 0.000 1.890 56 G HN 0.432 nan 8.290 nan 0.000 0.639 57 N N 1.349 120.046 118.700 -0.005 0.000 2.549 57 N HA 0.228 4.968 4.740 -0.000 0.000 0.281 57 N C -1.951 173.541 175.510 -0.030 0.000 1.084 57 N CA -1.519 51.527 53.050 -0.007 0.000 0.862 57 N CB 3.041 41.542 38.487 0.022 0.000 1.333 57 N HN -0.033 nan 8.380 nan 0.000 0.523 58 P HA -0.140 nan 4.420 nan 0.000 0.221 58 P C 0.985 178.218 177.300 -0.112 0.000 1.145 58 P CA 0.878 63.940 63.100 -0.063 0.000 0.795 58 P CB 0.647 32.312 31.700 -0.058 0.000 0.775 59 K N -0.134 120.146 120.400 -0.199 0.000 2.076 59 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 59 K C 2.144 178.548 176.600 -0.327 0.000 1.051 59 K CA 0.671 56.686 56.287 -0.453 0.000 0.949 59 K CB -0.756 31.241 32.500 -0.838 0.000 0.726 59 K HN 0.045 nan 8.250 nan 0.000 0.443 60 V N 1.861 121.732 119.914 -0.071 0.000 2.295 60 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 60 V C 2.202 178.342 176.094 0.075 0.000 1.049 60 V CA 1.660 64.037 62.300 0.127 0.000 1.024 60 V CB -0.332 31.545 31.823 0.090 0.000 0.648 60 V HN 0.307 nan 8.190 nan 0.000 0.447 61 K N 0.004 120.414 120.400 0.015 0.000 2.147 61 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 61 K C 2.186 178.797 176.600 0.019 0.000 1.049 61 K CA 1.429 57.721 56.287 0.008 0.000 0.936 61 K CB -0.282 32.212 32.500 -0.010 0.000 0.722 61 K HN 0.507 nan 8.250 nan 0.000 0.446 62 A N 0.325 123.155 122.820 0.017 0.000 1.903 62 A HA -0.137 4.183 4.320 -0.000 0.000 0.213 62 A C 1.885 179.537 177.584 0.113 0.000 1.185 62 A CA 1.217 53.275 52.037 0.035 0.000 0.628 62 A CB -0.515 18.480 19.000 -0.009 0.000 0.830 62 A HN 0.280 nan 8.150 nan 0.000 0.446 63 H N -0.094 119.015 119.070 0.065 0.000 2.363 63 H HA 0.027 4.583 4.556 -0.000 0.000 0.301 63 H C 2.129 177.542 175.328 0.141 0.000 1.074 63 H CA 1.590 57.742 56.048 0.173 0.000 1.354 63 H CB -0.511 29.477 29.762 0.378 0.000 1.397 63 H HN 0.337 nan 8.280 nan 0.000 0.516 64 G N 0.326 109.176 108.800 0.083 0.000 2.462 64 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 64 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 64 G C 1.582 176.487 174.900 0.008 0.000 1.121 64 G CA 0.715 45.821 45.100 0.011 0.000 0.758 64 G HN 0.391 nan 8.290 nan 0.000 0.559 65 K N -0.084 120.328 120.400 0.020 0.000 2.103 65 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 65 K C 2.354 178.979 176.600 0.042 0.000 1.052 65 K CA 0.894 57.197 56.287 0.026 0.000 0.945 65 K CB -0.055 32.460 32.500 0.024 0.000 0.722 65 K HN 0.183 nan 8.250 nan 0.000 0.443 66 K N 0.749 121.161 120.400 0.021 0.000 2.296 66 K HA -0.033 4.287 4.320 -0.000 0.000 0.200 66 K C 1.724 178.344 176.600 0.034 0.000 1.048 66 K CA 0.406 56.709 56.287 0.027 0.000 0.966 66 K CB 0.371 32.889 32.500 0.030 0.000 0.754 66 K HN -0.074 nan 8.250 nan 0.000 0.466 67 V N 0.965 120.882 119.914 0.005 0.000 2.407 67 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 67 V C 2.000 178.279 176.094 0.308 0.000 1.041 67 V CA 1.042 63.407 62.300 0.109 0.000 1.040 67 V CB -0.204 31.659 31.823 0.067 0.000 0.671 67 V HN 0.272 nan 8.190 nan 0.000 0.455 68 L N 1.236 122.607 121.223 0.247 0.000 2.201 68 L HA 0.054 4.394 4.340 -0.000 0.000 0.212 68 L C 2.230 179.341 176.870 0.403 0.000 1.105 68 L CA 1.988 57.030 54.840 0.337 0.000 0.775 68 L CB -0.811 41.331 42.059 0.139 0.000 0.913 68 L HN 0.291 nan 8.230 nan 0.000 0.440 69 G N -1.473 107.481 108.800 0.256 0.000 2.448 69 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 69 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 69 G C 1.557 176.585 174.900 0.214 0.000 1.135 69 G CA 0.544 45.773 45.100 0.215 0.000 0.784 69 G HN 0.530 nan 8.290 nan 0.000 0.543 70 A N 0.157 123.111 122.820 0.223 0.000 1.968 70 A HA 0.269 4.589 4.320 -0.000 0.000 0.217 70 A C 2.050 179.806 177.584 0.288 0.000 1.169 70 A CA 0.750 52.888 52.037 0.167 0.000 0.638 70 A CB -0.392 18.721 19.000 0.187 0.000 0.812 70 A HN 0.262 nan 8.150 nan 0.000 0.446 71 F N 0.746 120.867 119.950 0.285 0.000 2.259 71 F HA -0.081 4.446 4.527 0.000 0.000 0.298 71 F C 2.637 178.504 175.800 0.111 0.000 1.088 71 F CA 1.645 59.781 58.000 0.226 0.000 1.358 71 F CB -0.029 39.099 39.000 0.215 0.000 1.040 71 F HN 0.149 nan 8.300 nan 0.000 0.505 72 S N -0.844 115.126 115.700 0.449 0.000 2.428 72 S HA -0.168 4.302 4.470 -0.000 0.000 0.230 72 S C 1.555 176.243 174.600 0.147 0.000 1.014 72 S CA 1.184 59.605 58.200 0.369 0.000 0.957 72 S CB -0.221 63.304 63.200 0.541 0.000 0.784 72 S HN 0.315 nan 8.310 nan 0.000 0.499 73 D N 1.121 121.597 120.400 0.127 0.000 2.213 73 D HA 0.067 4.707 4.640 -0.000 0.000 0.205 73 D C 2.030 178.363 176.300 0.054 0.000 0.961 73 D CA 0.842 54.868 54.000 0.043 0.000 0.853 73 D CB -0.414 40.381 40.800 -0.009 0.000 0.967 73 D HN 0.397 nan 8.370 nan 0.000 0.496 74 G N 0.028 108.918 108.800 0.150 0.000 2.421 74 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 74 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 74 G C 1.646 176.591 174.900 0.075 0.000 1.143 74 G CA 0.120 45.393 45.100 0.289 0.000 0.784 74 G HN 0.288 nan 8.290 nan 0.000 0.541 75 L N 0.597 121.789 121.223 -0.052 0.000 2.376 75 L HA 0.156 4.496 4.340 -0.000 0.000 0.219 75 L C 3.085 179.849 176.870 -0.177 0.000 1.133 75 L CA 0.724 55.463 54.840 -0.168 0.000 0.816 75 L CB 0.015 41.877 42.059 -0.328 0.000 0.933 75 L HN 0.276 nan 8.230 nan 0.000 0.449 76 A N -1.093 121.586 122.820 -0.236 0.000 1.975 76 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 76 A C 0.557 177.821 177.584 -0.534 0.000 1.170 76 A CA 0.700 52.483 52.037 -0.423 0.000 0.656 76 A CB -0.444 18.195 19.000 -0.601 0.000 0.821 76 A HN 0.511 nan 8.150 nan 0.000 0.449 77 H N -0.719 118.330 119.070 -0.035 0.000 2.317 77 H HA 0.454 5.010 4.556 -0.000 0.000 0.231 77 H C 0.293 175.604 175.328 -0.028 0.000 1.442 77 H CA -0.320 55.707 56.048 -0.035 0.000 1.336 77 H CB 0.292 30.030 29.762 -0.039 0.000 1.533 77 H HN 0.192 nan 8.280 nan 0.000 0.522 78 L N 0.098 121.314 121.223 -0.012 0.000 2.599 78 L HA -0.017 4.323 4.340 -0.000 0.000 0.230 78 L C 1.414 178.219 176.870 -0.108 0.000 1.141 78 L CA 0.709 55.514 54.840 -0.057 0.000 0.877 78 L CB 0.240 42.228 42.059 -0.119 0.000 1.009 78 L HN 0.508 nan 8.230 nan 0.000 0.447 79 D N 0.013 120.371 120.400 -0.070 0.000 2.259 79 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 79 D C 0.859 177.179 176.300 0.034 0.000 0.961 79 D CA 0.554 54.511 54.000 -0.072 0.000 0.878 79 D CB 0.384 41.161 40.800 -0.038 0.000 1.009 79 D HN 0.072 nan 8.370 nan 0.000 0.490 80 N N -0.037 118.695 118.700 0.053 0.000 2.841 80 N HA 0.227 4.967 4.740 -0.000 0.000 0.257 80 N C 0.080 175.635 175.510 0.075 0.000 1.396 80 N CA -0.098 52.982 53.050 0.051 0.000 0.823 80 N CB 0.397 38.890 38.487 0.010 0.000 1.162 80 N HN 0.025 nan 8.380 nan 0.000 0.503 81 L N 1.095 122.390 121.223 0.120 0.000 2.131 81 L HA -0.022 4.318 4.340 -0.000 0.000 0.206 81 L C 2.161 179.176 176.870 0.243 0.000 1.087 81 L CA 0.617 55.592 54.840 0.225 0.000 0.767 81 L CB -0.153 42.002 42.059 0.160 0.000 0.917 81 L HN 0.413 nan 8.230 nan 0.000 0.441 82 K N 0.133 120.611 120.400 0.129 0.000 2.211 82 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 82 K C 1.723 178.273 176.600 -0.083 0.000 1.047 82 K CA 1.625 57.935 56.287 0.039 0.000 0.935 82 K CB -0.831 31.681 32.500 0.020 0.000 0.728 82 K HN 0.347 nan 8.250 nan 0.000 0.452 83 G N 0.525 109.289 108.800 -0.058 0.000 2.762 83 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.209 83 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.209 83 G C 1.228 176.044 174.900 -0.140 0.000 1.134 83 G CA 0.096 45.130 45.100 -0.110 0.000 0.781 83 G HN 0.264 nan 8.290 nan 0.000 0.528 84 T N 0.728 115.194 114.554 -0.147 0.000 2.942 84 T HA 0.052 4.401 4.350 -0.000 0.000 0.265 84 T C 1.279 175.707 174.700 -0.454 0.000 1.062 84 T CA 0.554 62.451 62.100 -0.338 0.000 1.139 84 T CB -0.204 68.444 68.868 -0.366 0.000 0.883 84 T HN 0.234 nan 8.240 nan 0.000 0.468 85 F N 0.567 120.451 119.950 -0.111 0.000 2.639 85 F HA 0.541 5.068 4.527 -0.000 0.000 0.302 85 F C 1.926 177.660 175.800 -0.109 0.000 1.097 85 F CA -0.699 57.233 58.000 -0.113 0.000 1.294 85 F CB -0.224 38.693 39.000 -0.137 0.000 1.027 85 F HN 0.074 nan 8.300 nan 0.000 0.550 86 A N -0.284 122.531 122.820 -0.007 0.000 1.877 86 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 86 A C 2.355 179.910 177.584 -0.048 0.000 1.186 86 A CA 2.404 54.406 52.037 -0.059 0.000 0.620 86 A CB -1.020 17.912 19.000 -0.113 0.000 0.822 86 A HN 0.295 nan 8.150 nan 0.000 0.443 87 T N -1.187 113.334 114.554 -0.056 0.000 2.951 87 T HA 0.008 4.358 4.350 -0.000 0.000 0.268 87 T C 1.693 176.379 174.700 -0.022 0.000 1.073 87 T CA 1.011 63.081 62.100 -0.050 0.000 1.134 87 T CB -0.284 68.546 68.868 -0.063 0.000 0.884 87 T HN 0.163 nan 8.240 nan 0.000 0.479 88 L N 0.891 122.124 121.223 0.016 0.000 2.240 88 L HA 0.118 4.458 4.340 -0.000 0.000 0.211 88 L C 2.724 179.684 176.870 0.151 0.000 1.106 88 L CA 1.314 56.218 54.840 0.108 0.000 0.793 88 L CB -1.243 40.924 42.059 0.180 0.000 0.927 88 L HN 0.349 nan 8.230 nan 0.000 0.446 89 S N -0.312 115.425 115.700 0.062 0.000 2.357 89 S HA -0.159 4.311 4.470 -0.000 0.000 0.221 89 S C 1.753 176.323 174.600 -0.050 0.000 1.031 89 S CA 1.045 59.249 58.200 0.007 0.000 0.982 89 S CB 0.099 63.296 63.200 -0.005 0.000 0.853 89 S HN 0.429 nan 8.310 nan 0.000 0.458 90 E N 0.386 120.549 120.200 -0.061 0.000 2.118 90 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 90 E C 2.001 178.541 176.600 -0.101 0.000 0.992 90 E CA 1.357 57.701 56.400 -0.093 0.000 0.804 90 E CB -0.243 29.414 29.700 -0.071 0.000 0.741 90 E HN 0.435 nan 8.360 nan 0.000 0.458 91 L N 0.120 121.293 121.223 -0.083 0.000 2.005 91 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 91 L C 1.828 178.591 176.870 -0.177 0.000 1.072 91 L CA 2.034 56.787 54.840 -0.146 0.000 0.744 91 L CB -0.400 41.537 42.059 -0.203 0.000 0.895 91 L HN 0.056 nan 8.230 nan 0.000 0.433 92 H N -1.849 117.199 119.070 -0.038 0.000 2.436 92 H HA -0.008 4.548 4.556 -0.000 0.000 0.294 92 H C 2.131 177.470 175.328 0.018 0.000 1.048 92 H CA 1.598 57.670 56.048 0.039 0.000 1.353 92 H CB -0.233 29.566 29.762 0.062 0.000 1.414 92 H HN 0.412 nan 8.280 nan 0.000 0.536 93 C N -0.107 119.138 119.300 -0.092 0.000 2.568 93 C HA 0.019 4.479 4.460 -0.000 0.000 0.284 93 C C 1.819 176.412 174.990 -0.663 0.000 1.338 93 C CA 0.263 58.968 59.018 -0.521 0.000 1.724 93 C CB -0.022 27.137 27.740 -0.968 0.000 2.131 93 C HN 0.550 nan 8.230 nan 0.000 0.513 94 D N 0.461 120.596 120.400 -0.442 0.000 2.323 94 D HA -0.005 4.635 4.640 -0.000 0.000 0.209 94 D C 1.907 178.077 176.300 -0.218 0.000 0.973 94 D CA 1.007 54.791 54.000 -0.360 0.000 0.874 94 D CB -0.012 40.679 40.800 -0.182 0.000 0.930 94 D HN 0.363 nan 8.370 nan 0.000 0.521 95 K N -0.495 119.813 120.400 -0.154 0.000 2.424 95 K HA 0.302 4.622 4.320 -0.000 0.000 0.200 95 K C 1.588 178.218 176.600 0.051 0.000 1.279 95 K CA 0.158 56.434 56.287 -0.020 0.000 0.918 95 K CB 0.296 32.777 32.500 -0.032 0.000 1.287 95 K HN -0.054 nan 8.250 nan 0.000 0.502 96 L N -0.257 120.986 121.223 0.034 0.000 2.416 96 L HA 0.157 4.497 4.340 -0.000 0.000 0.216 96 L C -0.227 176.828 176.870 0.308 0.000 1.098 96 L CA 0.215 55.140 54.840 0.143 0.000 0.840 96 L CB -0.289 41.828 42.059 0.097 0.000 0.981 96 L HN 0.387 nan 8.230 nan 0.000 0.462 97 H N -0.622 118.569 119.070 0.202 0.000 2.592 97 H HA -0.126 4.430 4.556 -0.000 0.000 0.323 97 H C -0.508 175.032 175.328 0.354 0.000 1.117 97 H CA -0.165 56.039 56.048 0.260 0.000 1.120 97 H CB -1.211 28.664 29.762 0.189 0.000 1.561 97 H HN -0.014 nan 8.280 nan 0.000 0.409 98 V N 0.830 120.987 119.914 0.405 0.000 2.498 98 V HA 0.042 4.162 4.120 -0.000 0.000 0.279 98 V C 0.911 177.039 176.094 0.057 0.000 1.048 98 V CA -0.362 62.058 62.300 0.199 0.000 0.967 98 V CB 1.514 33.336 31.823 -0.002 0.000 0.988 98 V HN 0.482 nan 8.190 nan 0.000 0.473 99 D N 7.120 127.493 120.400 -0.045 0.000 2.450 99 D HA 0.072 4.712 4.640 -0.000 0.000 0.247 99 D C -1.004 174.950 176.300 -0.576 0.000 1.162 99 D CA -1.185 52.676 54.000 -0.231 0.000 0.879 99 D CB 1.252 41.964 40.800 -0.146 0.000 1.163 99 D HN 0.317 nan 8.370 nan 0.000 0.472 100 P HA -0.170 nan 4.420 nan 0.000 0.228 100 P C 0.859 177.808 177.300 -0.584 0.000 1.151 100 P CA 0.710 63.236 63.100 -0.958 0.000 0.770 100 P CB 0.354 31.779 31.700 -0.458 0.000 0.786 101 E N 0.992 120.964 120.200 -0.380 0.000 2.204 101 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 101 E C 1.659 178.155 176.600 -0.173 0.000 0.989 101 E CA 0.998 57.270 56.400 -0.213 0.000 0.824 101 E CB -0.821 28.773 29.700 -0.178 0.000 0.756 101 E HN 0.143 nan 8.360 nan 0.000 0.477 102 N N -0.230 118.334 118.700 -0.227 0.000 2.494 102 N HA -0.078 4.662 4.740 -0.000 0.000 0.182 102 N C 0.625 176.192 175.510 0.094 0.000 1.076 102 N CA 0.520 53.522 53.050 -0.080 0.000 0.908 102 N CB -0.053 38.411 38.487 -0.038 0.000 0.967 102 N HN 0.229 nan 8.380 nan 0.000 0.449 103 F N 1.120 121.046 119.950 -0.041 0.000 2.416 103 F HA 0.167 4.693 4.527 -0.000 0.000 0.296 103 F C 2.161 177.953 175.800 -0.013 0.000 1.099 103 F CA 0.102 58.076 58.000 -0.044 0.000 1.427 103 F CB -0.359 38.602 39.000 -0.065 0.000 1.079 103 F HN -0.136 nan 8.300 nan 0.000 0.536 104 R N 0.403 120.987 120.500 0.139 0.000 2.073 104 R HA 0.015 4.355 4.340 -0.000 0.000 0.229 104 R C 2.240 178.579 176.300 0.066 0.000 1.120 104 R CA 0.853 57.002 56.100 0.082 0.000 0.967 104 R CB -0.937 29.377 30.300 0.022 0.000 0.862 104 R HN 0.232 nan 8.270 nan 0.000 0.436 105 L N 0.049 121.272 121.223 -0.001 0.000 2.141 105 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 105 L C 2.208 179.128 176.870 0.084 0.000 1.094 105 L CA 0.710 55.510 54.840 -0.066 0.000 0.763 105 L CB -0.440 41.341 42.059 -0.462 0.000 0.908 105 L HN 0.213 nan 8.230 nan 0.000 0.437 106 L N 0.225 121.527 121.223 0.131 0.000 2.044 106 L HA -0.055 4.284 4.340 -0.000 0.000 0.205 106 L C 2.375 179.343 176.870 0.164 0.000 1.075 106 L CA 2.029 56.971 54.840 0.171 0.000 0.747 106 L CB -1.164 41.019 42.059 0.206 0.000 0.903 106 L HN 0.273 nan 8.230 nan 0.000 0.435 107 G N -0.107 108.821 108.800 0.214 0.000 2.422 107 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 107 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 107 G C 1.289 176.258 174.900 0.114 0.000 1.146 107 G CA 0.553 45.789 45.100 0.227 0.000 0.769 107 G HN 0.396 nan 8.290 nan 0.000 0.547 108 N N -0.139 118.632 118.700 0.119 0.000 2.494 108 N HA 0.003 4.743 4.740 -0.000 0.000 0.182 108 N C 1.964 177.527 175.510 0.088 0.000 1.076 108 N CA 0.262 53.377 53.050 0.108 0.000 0.908 108 N CB 0.419 38.978 38.487 0.119 0.000 0.967 108 N HN 0.202 nan 8.380 nan 0.000 0.449 109 V N 0.442 120.407 119.914 0.084 0.000 3.174 109 V HA 0.029 4.149 4.120 -0.000 0.000 0.254 109 V C 1.996 178.064 176.094 -0.045 0.000 1.120 109 V CA 0.363 62.691 62.300 0.046 0.000 1.114 109 V CB 0.020 31.908 31.823 0.107 0.000 0.756 109 V HN 0.148 nan 8.190 nan 0.000 0.467 110 L N -0.265 120.912 121.223 -0.077 0.000 2.109 110 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 110 L C 2.228 178.970 176.870 -0.213 0.000 1.086 110 L CA 1.729 56.457 54.840 -0.187 0.000 0.760 110 L CB -0.156 41.699 42.059 -0.341 0.000 0.910 110 L HN 0.118 nan 8.230 nan 0.000 0.437 111 V N -1.433 118.405 119.914 -0.128 0.000 2.626 111 V HA -0.276 3.844 4.120 -0.000 0.000 0.252 111 V C 2.407 178.390 176.094 -0.185 0.000 1.067 111 V CA 1.612 63.850 62.300 -0.104 0.000 1.081 111 V CB -0.521 31.370 31.823 0.115 0.000 0.686 111 V HN 0.618 nan 8.190 nan 0.000 0.468 112 C N -1.169 118.062 119.300 -0.115 0.000 2.485 112 C HA 0.031 4.491 4.460 -0.000 0.000 0.277 112 C C 2.636 177.541 174.990 -0.142 0.000 1.376 112 C CA 0.312 59.271 59.018 -0.099 0.000 1.759 112 C CB -0.334 27.371 27.740 -0.058 0.000 1.970 112 C HN 0.430 nan 8.230 nan 0.000 0.509 113 V N 0.867 120.671 119.914 -0.184 0.000 2.591 113 V HA -0.090 4.029 4.120 -0.000 0.000 0.249 113 V C 2.149 178.111 176.094 -0.220 0.000 1.053 113 V CA 1.530 63.729 62.300 -0.168 0.000 1.068 113 V CB -0.390 31.302 31.823 -0.217 0.000 0.689 113 V HN 0.541 nan 8.190 nan 0.000 0.462 114 L N -0.017 120.968 121.223 -0.397 0.000 2.240 114 L HA -0.002 4.338 4.340 -0.000 0.000 0.211 114 L C 2.590 179.139 176.870 -0.536 0.000 1.106 114 L CA 1.152 55.723 54.840 -0.448 0.000 0.793 114 L CB -0.631 40.919 42.059 -0.848 0.000 0.927 114 L HN 0.333 nan 8.230 nan 0.000 0.446 115 A N -1.201 121.232 122.820 -0.645 0.000 1.970 115 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 115 A C 2.219 179.822 177.584 0.032 0.000 1.170 115 A CA 1.052 52.930 52.037 -0.264 0.000 0.645 115 A CB -0.713 18.242 19.000 -0.074 0.000 0.816 115 A HN 0.431 nan 8.150 nan 0.000 0.447 116 H N -1.810 117.217 119.070 -0.072 0.000 2.395 116 H HA -0.064 4.492 4.556 0.000 0.000 0.299 116 H C 1.796 177.122 175.328 -0.003 0.000 1.070 116 H CA 1.424 57.467 56.048 -0.008 0.000 1.356 116 H CB 0.034 29.807 29.762 0.020 0.000 1.401 116 H HN 0.687 nan 8.280 nan 0.000 0.524 117 H N -1.453 117.514 119.070 -0.173 0.000 2.465 117 H HA -0.044 4.512 4.556 -0.000 0.000 0.289 117 H C 1.328 176.335 175.328 -0.535 0.000 1.022 117 H CA 0.717 56.523 56.048 -0.404 0.000 1.340 117 H CB 0.360 29.799 29.762 -0.538 0.000 1.437 117 H HN 0.308 nan 8.280 nan 0.000 0.539 118 F N -0.062 119.906 119.950 0.030 0.000 2.656 118 F HA 0.167 4.694 4.527 -0.000 0.000 0.291 118 F C 1.968 177.810 175.800 0.070 0.000 1.122 118 F CA 0.569 58.605 58.000 0.060 0.000 1.427 118 F CB 0.269 39.346 39.000 0.128 0.000 1.125 118 F HN 0.236 nan 8.300 nan 0.000 0.583 119 G N 1.051 109.974 108.800 0.205 0.000 2.574 119 G HA2 -0.522 3.438 3.960 -0.000 0.000 0.301 119 G HA3 -0.522 3.438 3.960 -0.000 0.000 0.301 119 G C 1.163 176.181 174.900 0.197 0.000 1.166 119 G CA 0.876 46.064 45.100 0.147 0.000 0.971 119 G HN 0.252 nan 8.290 nan 0.000 0.542 120 K N 1.033 121.519 120.400 0.143 0.000 2.209 120 K HA 0.039 4.359 4.320 -0.000 0.000 0.204 120 K C 2.323 179.015 176.600 0.153 0.000 1.048 120 K CA 2.251 58.613 56.287 0.125 0.000 0.940 120 K CB -0.319 32.231 32.500 0.083 0.000 0.729 120 K HN 0.587 nan 8.250 nan 0.000 0.451 121 E N -1.173 119.152 120.200 0.208 0.000 2.268 121 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 121 E C -0.358 176.380 176.600 0.230 0.000 0.995 121 E CA 0.275 56.806 56.400 0.218 0.000 0.836 121 E CB 0.007 29.887 29.700 0.300 0.000 0.763 121 E HN 0.228 nan 8.360 nan 0.000 0.491 122 F N 2.494 122.517 119.950 0.122 0.000 2.606 122 F HA 0.099 4.626 4.527 -0.001 0.000 0.347 122 F C 0.035 175.878 175.800 0.072 0.000 1.207 122 F CA -0.385 57.663 58.000 0.081 0.000 1.306 122 F CB -0.393 38.675 39.000 0.115 0.000 1.657 122 F HN -0.201 nan 8.300 nan 0.000 0.606 123 T N 1.388 115.893 114.554 -0.082 0.000 2.860 123 T HA 0.162 4.512 4.350 -0.000 0.000 0.299 123 T C -1.521 173.076 174.700 -0.173 0.000 1.045 123 T CA -1.435 60.617 62.100 -0.079 0.000 1.071 123 T CB 0.996 69.837 68.868 -0.044 0.000 0.985 123 T HN 0.138 nan 8.240 nan 0.000 0.537 124 P HA -0.053 nan 4.420 nan 0.000 0.217 124 P C -1.502 175.731 177.300 -0.112 0.000 1.151 124 P CA 1.280 64.329 63.100 -0.085 0.000 0.849 124 P CB -0.977 30.704 31.700 -0.032 0.000 0.787 125 P HA 0.014 nan 4.420 nan 0.000 0.235 125 P C 1.353 178.572 177.300 -0.136 0.000 1.177 125 P CA 0.585 63.627 63.100 -0.096 0.000 0.785 125 P CB -0.095 31.565 31.700 -0.067 0.000 0.885 126 V N -0.141 119.649 119.914 -0.206 0.000 2.453 126 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 126 V C 2.599 178.517 176.094 -0.292 0.000 1.048 126 V CA 1.635 63.792 62.300 -0.238 0.000 1.049 126 V CB -0.955 30.702 31.823 -0.277 0.000 0.672 126 V HN 0.178 nan 8.190 nan 0.000 0.457 127 Q N 0.228 119.715 119.800 -0.523 0.000 2.046 127 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 127 Q C 2.243 178.216 176.000 -0.045 0.000 0.975 127 Q CA 1.900 57.473 55.803 -0.383 0.000 0.836 127 Q CB -0.250 28.309 28.738 -0.299 0.000 0.896 127 Q HN 0.608 nan 8.270 nan 0.000 0.428 128 A N 0.364 123.141 122.820 -0.072 0.000 2.070 128 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 128 A C 2.072 179.640 177.584 -0.028 0.000 1.159 128 A CA 1.572 53.592 52.037 -0.027 0.000 0.656 128 A CB -0.532 18.445 19.000 -0.039 0.000 0.800 128 A HN 0.531 nan 8.150 nan 0.000 0.453 129 A N -2.311 120.471 122.820 -0.064 0.000 2.030 129 A HA 0.195 4.515 4.320 -0.000 0.000 0.215 129 A C 1.927 179.426 177.584 -0.142 0.000 1.164 129 A CA 0.854 52.818 52.037 -0.122 0.000 0.697 129 A CB -0.449 18.438 19.000 -0.189 0.000 0.827 129 A HN 0.494 nan 8.150 nan 0.000 0.457 130 Y N 0.056 120.336 120.300 -0.033 0.000 2.365 130 Y HA -0.059 4.490 4.550 -0.000 0.000 0.293 130 Y C 2.590 178.521 175.900 0.052 0.000 1.119 130 Y CA 1.283 59.401 58.100 0.031 0.000 1.203 130 Y CB 0.153 38.706 38.460 0.155 0.000 1.026 130 Y HN 0.264 nan 8.280 nan 0.000 0.549 131 Q N 0.362 120.280 119.800 0.197 0.000 2.224 131 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 131 Q C 1.824 177.877 176.000 0.090 0.000 0.970 131 Q CA 1.165 57.051 55.803 0.139 0.000 0.865 131 Q CB -0.105 28.694 28.738 0.102 0.000 0.922 131 Q HN 0.496 nan 8.270 nan 0.000 0.445 132 K N -0.198 120.232 120.400 0.051 0.000 2.103 132 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 132 K C 2.134 178.745 176.600 0.017 0.000 1.052 132 K CA 0.843 57.142 56.287 0.020 0.000 0.945 132 K CB 0.215 32.708 32.500 -0.011 0.000 0.722 132 K HN -0.021 nan 8.250 nan 0.000 0.443 133 V N 1.257 121.181 119.914 0.018 0.000 2.346 133 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 133 V C 2.354 178.505 176.094 0.095 0.000 1.037 133 V CA 1.633 63.944 62.300 0.018 0.000 1.029 133 V CB -0.362 31.435 31.823 -0.042 0.000 0.663 133 V HN 0.211 nan 8.190 nan 0.000 0.454 134 V N -0.421 119.609 119.914 0.194 0.000 2.515 134 V HA -0.096 4.024 4.120 -0.000 0.000 0.250 134 V C 2.406 178.573 176.094 0.122 0.000 1.058 134 V CA 1.950 64.414 62.300 0.273 0.000 1.064 134 V CB -1.153 30.841 31.823 0.286 0.000 0.675 134 V HN 0.367 nan 8.190 nan 0.000 0.461 135 A N 1.118 123.987 122.820 0.081 0.000 1.968 135 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 135 A C 2.343 179.931 177.584 0.007 0.000 1.169 135 A CA 1.539 53.604 52.037 0.047 0.000 0.638 135 A CB -1.289 17.739 19.000 0.046 0.000 0.812 135 A HN 0.697 nan 8.150 nan 0.000 0.446 136 G N -0.850 107.943 108.800 -0.012 0.000 2.421 136 G HA2 0.000 3.960 3.960 -0.000 0.000 0.217 136 G HA3 0.000 3.960 3.960 -0.000 0.000 0.217 136 G C 1.366 176.180 174.900 -0.144 0.000 1.143 136 G CA 1.107 46.184 45.100 -0.038 0.000 0.784 136 G HN 0.290 nan 8.290 nan 0.000 0.541 137 V N 0.990 120.747 119.914 -0.261 0.000 2.719 137 V HA 0.065 4.185 4.120 -0.000 0.000 0.252 137 V C 3.023 178.789 176.094 -0.545 0.000 1.065 137 V CA 1.616 63.519 62.300 -0.663 0.000 1.086 137 V CB 0.015 31.322 31.823 -0.859 0.000 0.700 137 V HN 0.436 nan 8.190 nan 0.000 0.467 138 A N -0.106 122.582 122.820 -0.220 0.000 2.072 138 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 138 A C 1.892 179.508 177.584 0.053 0.000 1.156 138 A CA 1.004 53.014 52.037 -0.046 0.000 0.701 138 A CB -0.340 18.706 19.000 0.078 0.000 0.816 138 A HN 0.544 nan 8.150 nan 0.000 0.458 139 N N 0.106 118.818 118.700 0.019 0.000 2.415 139 N HA 0.115 4.855 4.740 -0.000 0.000 0.176 139 N C 1.518 177.125 175.510 0.162 0.000 1.042 139 N CA 1.134 54.248 53.050 0.107 0.000 0.902 139 N CB -0.096 38.432 38.487 0.068 0.000 0.986 139 N HN 0.425 nan 8.380 nan 0.000 0.447 140 A N -0.180 122.662 122.820 0.036 0.000 2.095 140 A HA 0.170 4.490 4.320 -0.000 0.000 0.212 140 A C 1.756 179.349 177.584 0.015 0.000 1.162 140 A CA 0.280 52.365 52.037 0.080 0.000 0.753 140 A CB -0.049 18.933 19.000 -0.030 0.000 0.840 140 A HN 0.151 nan 8.150 nan 0.000 0.468 141 L N -1.111 120.016 121.223 -0.160 0.000 2.509 141 L HA 0.213 4.553 4.340 -0.000 0.000 0.222 141 L C 1.562 178.437 176.870 0.008 0.000 1.123 141 L CA 1.349 56.026 54.840 -0.272 0.000 0.856 141 L CB -0.115 41.479 42.059 -0.775 0.000 0.985 141 L HN 0.384 nan 8.230 nan 0.000 0.456 142 A N -2.418 120.544 122.820 0.237 0.000 2.701 142 A HA 0.084 4.404 4.320 -0.000 0.000 0.297 142 A C 1.309 178.949 177.584 0.092 0.000 1.197 142 A CA -0.357 51.937 52.037 0.428 0.000 0.963 142 A CB -0.521 18.800 19.000 0.536 0.000 1.175 142 A HN 0.296 nan 8.150 nan 0.000 0.531 143 H N 0.655 119.645 119.070 -0.133 0.000 2.403 143 H HA 0.100 4.656 4.556 -0.000 0.000 0.298 143 H C 0.539 175.574 175.328 -0.488 0.000 1.059 143 H CA 0.975 56.755 56.048 -0.446 0.000 1.363 143 H CB 0.410 30.090 29.762 -0.137 0.000 1.410 143 H HN 0.213 nan 8.280 nan 0.000 0.528 144 K N 0.458 120.773 120.400 -0.143 0.000 2.665 144 K HA -0.002 4.318 4.320 -0.000 0.000 0.214 144 K C 0.047 176.513 176.600 -0.223 0.000 1.032 144 K CA 0.123 56.308 56.287 -0.170 0.000 1.198 144 K CB -0.286 32.098 32.500 -0.193 0.000 0.941 144 K HN 0.523 nan 8.250 nan 0.000 0.491 145 Y N -1.016 119.186 120.300 -0.164 0.000 2.499 145 Y HA 0.010 4.559 4.550 -0.000 0.000 0.253 145 Y C 0.556 176.438 175.900 -0.031 0.000 1.105 145 Y CA -0.713 57.343 58.100 -0.073 0.000 1.240 145 Y CB 0.707 39.152 38.460 -0.024 0.000 1.289 145 Y HN 0.256 nan 8.280 nan 0.000 0.534 146 H N 0.000 119.146 119.070 0.126 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.069 56.048 0.034 0.000 1.023 146 H CB 0.000 29.743 29.762 -0.031 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496