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 1o1k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKWLGA 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 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 H N 3.707 122.756 119.070 -0.034 0.000 2.782 2 H HA 0.640 5.197 4.556 0.001 0.000 0.285 2 H C -2.059 173.247 175.328 -0.037 0.000 1.093 2 H CA 0.095 56.123 56.048 -0.034 0.000 1.410 2 H CB 0.625 30.371 29.762 -0.026 0.000 1.439 2 H HN 0.725 nan 8.280 nan 0.000 0.469 3 L N 4.430 125.459 121.223 -0.323 0.000 2.346 3 L HA 0.222 4.562 4.340 0.001 0.000 0.274 3 L C 0.883 177.559 176.870 -0.325 0.000 1.007 3 L CA -0.980 53.737 54.840 -0.206 0.000 0.818 3 L CB 2.139 44.104 42.059 -0.157 0.000 1.284 3 L HN 0.651 nan 8.230 nan 0.000 0.424 4 T N -1.257 113.212 114.554 -0.142 0.000 2.802 4 T HA 0.156 4.506 4.350 0.001 0.000 0.305 4 T C -1.987 172.644 174.700 -0.115 0.000 1.053 4 T CA -1.229 60.809 62.100 -0.103 0.000 1.058 4 T CB 0.802 69.661 68.868 -0.015 0.000 0.988 4 T HN 0.357 nan 8.240 nan 0.000 0.539 5 P HA -0.046 nan 4.420 nan 0.000 0.218 5 P C 1.241 178.502 177.300 -0.064 0.000 1.148 5 P CA 0.913 63.965 63.100 -0.079 0.000 0.822 5 P CB 0.047 31.713 31.700 -0.056 0.000 0.784 6 E N -0.035 120.135 120.200 -0.049 0.000 2.051 6 E HA -0.180 4.170 4.350 0.001 0.000 0.192 6 E C 1.909 178.479 176.600 -0.049 0.000 0.991 6 E CA 1.259 57.636 56.400 -0.039 0.000 0.799 6 E CB -0.835 28.849 29.700 -0.026 0.000 0.748 6 E HN 0.426 nan 8.360 nan 0.000 0.449 7 E N 0.388 120.552 120.200 -0.060 0.000 2.106 7 E HA -0.173 4.177 4.350 0.001 0.000 0.192 7 E C 1.912 178.447 176.600 -0.108 0.000 0.984 7 E CA 0.895 57.249 56.400 -0.077 0.000 0.806 7 E CB -0.028 29.628 29.700 -0.073 0.000 0.750 7 E HN -0.014 nan 8.360 nan 0.000 0.458 8 K N 1.034 121.367 120.400 -0.111 0.000 1.991 8 K HA -0.149 4.172 4.320 0.001 0.000 0.212 8 K C 2.305 178.846 176.600 -0.099 0.000 1.049 8 K CA 1.668 57.881 56.287 -0.124 0.000 0.932 8 K CB -0.534 31.894 32.500 -0.119 0.000 0.717 8 K HN -0.036 nan 8.250 nan 0.000 0.441 9 S N -0.612 115.046 115.700 -0.070 0.000 2.382 9 S HA -0.115 4.355 4.470 0.001 0.000 0.228 9 S C 1.915 176.499 174.600 -0.026 0.000 1.027 9 S CA 1.322 59.496 58.200 -0.044 0.000 0.991 9 S CB -0.485 62.694 63.200 -0.034 0.000 0.823 9 S HN 0.435 nan 8.310 nan 0.000 0.469 10 A N 0.775 123.576 122.820 -0.032 0.000 1.877 10 A HA -0.007 4.314 4.320 0.001 0.000 0.216 10 A C 2.337 179.942 177.584 0.035 0.000 1.186 10 A CA 1.833 53.870 52.037 -0.001 0.000 0.620 10 A CB -1.066 17.927 19.000 -0.011 0.000 0.822 10 A HN 0.448 nan 8.150 nan 0.000 0.443 11 V N -0.256 119.611 119.914 -0.078 0.000 2.261 11 V HA -0.234 3.887 4.120 0.001 0.000 0.246 11 V C 2.758 178.885 176.094 0.055 0.000 1.047 11 V CA 2.510 64.695 62.300 -0.192 0.000 1.015 11 V CB -1.419 30.113 31.823 -0.485 0.000 0.642 11 V HN 0.605 nan 8.190 nan 0.000 0.446 12 T N 0.570 115.124 114.554 0.001 0.000 2.684 12 T HA -0.226 4.125 4.350 0.001 0.000 0.267 12 T C 2.055 176.832 174.700 0.129 0.000 1.036 12 T CA 1.812 63.948 62.100 0.060 0.000 1.148 12 T CB -0.517 68.348 68.868 -0.005 0.000 0.863 12 T HN 0.577 nan 8.240 nan 0.000 0.436 13 A N 1.088 123.957 122.820 0.083 0.000 1.877 13 A HA -0.019 4.302 4.320 0.001 0.000 0.216 13 A C 2.265 179.891 177.584 0.069 0.000 1.186 13 A CA 1.400 53.475 52.037 0.064 0.000 0.620 13 A CB -0.840 18.178 19.000 0.030 0.000 0.822 13 A HN 0.405 nan 8.150 nan 0.000 0.443 14 L N -1.380 119.905 121.223 0.104 0.000 2.093 14 L HA -0.086 4.255 4.340 0.001 0.000 0.208 14 L C 2.226 179.135 176.870 0.064 0.000 1.085 14 L CA 1.591 56.421 54.840 -0.016 0.000 0.755 14 L CB -0.537 41.562 42.059 0.067 0.000 0.904 14 L HN 0.680 nan 8.230 nan 0.000 0.435 15 W N 0.253 121.622 121.300 0.115 0.000 2.421 15 W HA -0.095 4.566 4.660 0.001 0.000 0.270 15 W C 1.802 178.375 176.519 0.090 0.000 1.233 15 W CA 1.091 58.525 57.345 0.149 0.000 1.226 15 W CB -0.219 29.350 29.460 0.182 0.000 1.121 15 W HN 0.398 nan 8.180 nan 0.000 0.579 16 G N 0.458 109.338 108.800 0.133 0.000 2.598 16 G HA2 -0.228 3.733 3.960 0.001 0.000 0.215 16 G HA3 -0.228 3.733 3.960 0.001 0.000 0.215 16 G C 1.396 176.292 174.900 -0.008 0.000 1.131 16 G CA 0.405 45.540 45.100 0.059 0.000 0.785 16 G HN 0.259 nan 8.290 nan 0.000 0.539 17 K N -0.151 120.239 120.400 -0.016 0.000 2.374 17 K HA 0.239 4.559 4.320 0.001 0.000 0.196 17 K C 0.017 176.653 176.600 0.059 0.000 1.023 17 K CA -0.253 56.072 56.287 0.063 0.000 1.103 17 K CB 1.223 33.809 32.500 0.144 0.000 0.848 17 K HN 0.099 nan 8.250 nan 0.000 0.528 18 V N 2.932 122.740 119.914 -0.177 0.000 2.530 18 V HA 0.020 4.141 4.120 0.001 0.000 0.282 18 V C 0.206 176.075 176.094 -0.375 0.000 1.048 18 V CA -0.791 61.271 62.300 -0.396 0.000 0.997 18 V CB 0.992 32.214 31.823 -1.002 0.000 0.987 18 V HN 0.262 nan 8.190 nan 0.000 0.477 19 N N 4.594 123.089 118.700 -0.341 0.000 2.482 19 N HA 0.102 4.842 4.740 0.001 0.000 0.242 19 N C 0.902 176.251 175.510 -0.268 0.000 1.100 19 N CA -0.033 52.872 53.050 -0.242 0.000 0.946 19 N CB 1.556 39.927 38.487 -0.194 0.000 1.227 19 N HN 0.417 nan 8.380 nan 0.000 0.508 20 V N 3.278 123.055 119.914 -0.227 0.000 2.278 20 V HA -0.289 3.832 4.120 0.001 0.000 0.251 20 V C 1.668 177.666 176.094 -0.159 0.000 1.062 20 V CA 1.790 63.981 62.300 -0.181 0.000 1.038 20 V CB -0.369 31.413 31.823 -0.068 0.000 0.646 20 V HN 0.568 nan 8.190 nan 0.000 0.447 21 D N -0.286 120.043 120.400 -0.117 0.000 2.108 21 D HA -0.222 4.419 4.640 0.001 0.000 0.190 21 D C 2.187 178.431 176.300 -0.092 0.000 0.995 21 D CA 1.910 55.856 54.000 -0.089 0.000 0.834 21 D CB -0.406 40.357 40.800 -0.061 0.000 0.967 21 D HN 0.692 nan 8.370 nan 0.000 0.446 22 E N 0.641 120.778 120.200 -0.106 0.000 2.033 22 E HA -0.183 4.168 4.350 0.001 0.000 0.199 22 E C 2.142 178.673 176.600 -0.114 0.000 1.011 22 E CA 1.519 57.859 56.400 -0.100 0.000 0.815 22 E CB -0.083 29.548 29.700 -0.115 0.000 0.755 22 E HN 0.040 nan 8.360 nan 0.000 0.451 23 V N 1.086 120.884 119.914 -0.195 0.000 2.332 23 V HA -0.221 3.900 4.120 0.001 0.000 0.248 23 V C 2.509 178.561 176.094 -0.071 0.000 1.055 23 V CA 1.964 64.152 62.300 -0.187 0.000 1.038 23 V CB -1.134 30.506 31.823 -0.304 0.000 0.651 23 V HN 0.569 nan 8.190 nan 0.000 0.450 24 G N 0.064 108.793 108.800 -0.118 0.000 2.446 24 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 24 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 24 G C 1.613 176.631 174.900 0.196 0.000 1.168 24 G CA 0.970 46.018 45.100 -0.086 0.000 0.771 24 G HN 0.592 nan 8.290 nan 0.000 0.551 25 G N 0.396 109.251 108.800 0.092 0.000 2.408 25 G HA2 -0.090 3.870 3.960 0.001 0.000 0.217 25 G HA3 -0.090 3.870 3.960 0.001 0.000 0.217 25 G C 1.597 176.557 174.900 0.100 0.000 1.150 25 G CA 1.271 46.440 45.100 0.116 0.000 0.776 25 G HN 0.485 nan 8.290 nan 0.000 0.542 26 E N 1.192 121.430 120.200 0.064 0.000 2.051 26 E HA -0.005 4.346 4.350 0.001 0.000 0.192 26 E C 2.684 179.329 176.600 0.075 0.000 0.991 26 E CA 1.611 58.040 56.400 0.049 0.000 0.799 26 E CB -0.598 29.114 29.700 0.020 0.000 0.748 26 E HN 0.260 nan 8.360 nan 0.000 0.449 27 A N 0.360 123.261 122.820 0.134 0.000 1.877 27 A HA -0.115 4.205 4.320 0.001 0.000 0.216 27 A C 2.236 179.884 177.584 0.105 0.000 1.186 27 A CA 1.521 53.653 52.037 0.159 0.000 0.620 27 A CB -0.870 18.324 19.000 0.323 0.000 0.822 27 A HN 0.384 nan 8.150 nan 0.000 0.443 28 L N 0.135 121.456 121.223 0.164 0.000 2.046 28 L HA -0.023 4.318 4.340 0.001 0.000 0.208 28 L C 2.399 179.252 176.870 -0.027 0.000 1.077 28 L CA 2.265 57.113 54.840 0.014 0.000 0.747 28 L CB -1.010 41.111 42.059 0.104 0.000 0.896 28 L HN 0.312 nan 8.230 nan 0.000 0.432 29 G N -0.955 107.854 108.800 0.016 0.000 2.421 29 G HA2 -0.262 3.698 3.960 0.001 0.000 0.216 29 G HA3 -0.262 3.698 3.960 0.001 0.000 0.216 29 G C 1.767 176.646 174.900 -0.035 0.000 1.171 29 G CA 0.720 45.813 45.100 -0.011 0.000 0.775 29 G HN 0.371 nan 8.290 nan 0.000 0.543 30 R N -0.610 119.874 120.500 -0.026 0.000 2.120 30 R HA 0.020 4.360 4.340 0.001 0.000 0.234 30 R C 2.451 178.703 176.300 -0.079 0.000 1.123 30 R CA 0.880 56.946 56.100 -0.057 0.000 0.975 30 R CB -0.391 29.885 30.300 -0.040 0.000 0.866 30 R HN 0.379 nan 8.270 nan 0.000 0.446 31 L N 1.026 122.224 121.223 -0.042 0.000 1.994 31 L HA -0.158 4.183 4.340 0.001 0.000 0.208 31 L C 1.863 178.692 176.870 -0.069 0.000 1.071 31 L CA 1.739 56.575 54.840 -0.007 0.000 0.745 31 L CB -0.342 41.694 42.059 -0.038 0.000 0.892 31 L HN 0.123 nan 8.230 nan 0.000 0.431 32 L N -1.639 119.533 121.223 -0.086 0.000 2.191 32 L HA -0.172 4.169 4.340 0.001 0.000 0.212 32 L C 2.286 179.085 176.870 -0.118 0.000 1.103 32 L CA 0.685 55.471 54.840 -0.091 0.000 0.769 32 L CB -0.569 41.446 42.059 -0.074 0.000 0.908 32 L HN 0.174 nan 8.230 nan 0.000 0.438 33 V N -1.214 118.622 119.914 -0.130 0.000 2.379 33 V HA -0.128 3.992 4.120 0.001 0.000 0.243 33 V C 2.249 178.206 176.094 -0.227 0.000 1.035 33 V CA 1.014 63.229 62.300 -0.141 0.000 1.035 33 V CB 0.329 32.084 31.823 -0.113 0.000 0.673 33 V HN 0.148 nan 8.190 nan 0.000 0.457 34 V N -1.403 118.305 119.914 -0.343 0.000 2.591 34 V HA -0.081 4.039 4.120 0.001 0.000 0.249 34 V C 0.672 176.243 176.094 -0.871 0.000 1.053 34 V CA 1.214 63.156 62.300 -0.598 0.000 1.068 34 V CB -0.560 30.804 31.823 -0.764 0.000 0.689 34 V HN 0.605 nan 8.190 nan 0.000 0.462 35 Y N -0.971 119.067 120.300 -0.438 0.000 2.748 35 Y HA 0.402 4.953 4.550 0.001 0.000 0.359 35 Y C -1.875 173.492 175.900 -0.888 0.000 1.030 35 Y CA -3.010 54.490 58.100 -0.999 0.000 1.169 35 Y CB 0.465 38.254 38.460 -1.120 0.000 1.127 35 Y HN 0.145 nan 8.280 nan 0.000 0.644 36 P HA -0.224 nan 4.420 nan 0.000 0.217 36 P C 1.274 178.534 177.300 -0.066 0.000 1.148 36 P CA 2.068 65.081 63.100 -0.144 0.000 0.834 36 P CB -0.049 31.651 31.700 -0.000 0.000 0.783 37 W N -0.287 121.034 121.300 0.035 0.000 2.468 37 W HA -0.075 4.585 4.660 0.001 0.000 0.262 37 W C 1.407 177.895 176.519 -0.051 0.000 1.241 37 W CA 1.413 58.745 57.345 -0.021 0.000 1.232 37 W CB -2.433 27.012 29.460 -0.025 0.000 1.124 37 W HN -0.054 nan 8.180 nan 0.000 0.597 38 T N -1.958 112.459 114.554 -0.228 0.000 3.113 38 T HA -0.086 4.265 4.350 0.001 0.000 0.263 38 T C 1.483 176.231 174.700 0.080 0.000 1.143 38 T CA 1.143 63.224 62.100 -0.031 0.000 1.090 38 T CB -0.433 68.406 68.868 -0.048 0.000 0.922 38 T HN 0.457 nan 8.240 nan 0.000 0.521 39 Q N 1.006 120.819 119.800 0.022 0.000 2.437 39 Q HA -0.029 4.312 4.340 0.001 0.000 0.210 39 Q C 2.499 178.465 176.000 -0.056 0.000 0.972 39 Q CA 0.681 56.530 55.803 0.077 0.000 0.903 39 Q CB -0.219 28.539 28.738 0.034 0.000 0.967 39 Q HN 0.742 nan 8.270 nan 0.000 0.486 40 R N -0.221 120.137 120.500 -0.236 0.000 2.200 40 R HA -0.138 4.202 4.340 0.001 0.000 0.234 40 R C 0.741 176.721 176.300 -0.534 0.000 1.127 40 R CA 1.330 57.186 56.100 -0.406 0.000 0.989 40 R CB -0.289 29.677 30.300 -0.556 0.000 0.869 40 R HN 0.176 nan 8.270 nan 0.000 0.459 41 F N -0.443 119.256 119.950 -0.417 0.000 2.727 41 F HA 0.271 4.798 4.527 0.001 0.000 0.302 41 F C 0.300 175.416 175.800 -1.140 0.000 1.097 41 F CA -0.215 57.315 58.000 -0.783 0.000 1.330 41 F CB 0.378 38.733 39.000 -1.076 0.000 1.084 41 F HN -0.116 nan 8.300 nan 0.000 0.578 42 F N -0.600 119.229 119.950 -0.202 0.000 2.835 42 F HA 0.282 4.810 4.527 0.001 0.000 0.342 42 F C 1.418 177.084 175.800 -0.223 0.000 1.202 42 F CA -0.752 56.953 58.000 -0.492 0.000 1.240 42 F CB -0.289 38.204 39.000 -0.845 0.000 1.005 42 F HN -0.166 nan 8.300 nan 0.000 0.507 43 E N 0.225 120.416 120.200 -0.014 0.000 2.209 43 E HA -0.169 4.182 4.350 0.001 0.000 0.196 43 E C 2.076 178.749 176.600 0.122 0.000 0.993 43 E CA 1.581 58.008 56.400 0.044 0.000 0.819 43 E CB -0.164 29.539 29.700 0.004 0.000 0.745 43 E HN 0.429 nan 8.360 nan 0.000 0.477 44 S N -0.288 115.519 115.700 0.177 0.000 2.603 44 S HA 0.008 4.478 4.470 0.001 0.000 0.220 44 S C 1.407 176.250 174.600 0.406 0.000 0.967 44 S CA -0.074 58.275 58.200 0.249 0.000 0.920 44 S CB -0.266 63.074 63.200 0.234 0.000 0.773 44 S HN 0.008 nan 8.310 nan 0.000 0.529 45 F N 2.635 122.648 119.950 0.105 0.000 2.780 45 F HA 0.394 4.922 4.527 0.001 0.000 0.299 45 F C 1.953 177.786 175.800 0.056 0.000 1.146 45 F CA -0.323 57.729 58.000 0.086 0.000 1.428 45 F CB -0.574 38.486 39.000 0.100 0.000 1.115 45 F HN 0.497 nan 8.300 nan 0.000 0.583 46 G N 0.061 108.998 108.800 0.227 0.000 2.578 46 G HA2 -0.261 3.700 3.960 0.001 0.000 0.232 46 G HA3 -0.261 3.700 3.960 0.001 0.000 0.232 46 G C -0.774 174.191 174.900 0.108 0.000 1.176 46 G CA -0.273 44.904 45.100 0.129 0.000 0.968 46 G HN 0.206 nan 8.290 nan 0.000 0.583 47 D N 1.234 121.682 120.400 0.079 0.000 2.339 47 D HA 0.539 5.179 4.640 0.001 0.000 0.256 47 D C 1.108 177.446 176.300 0.063 0.000 1.214 47 D CA 0.106 54.141 54.000 0.059 0.000 0.877 47 D CB 0.249 41.073 40.800 0.040 0.000 1.111 47 D HN 0.474 nan 8.370 nan 0.000 0.478 48 L N 3.020 124.276 121.223 0.055 0.000 3.358 48 L HA 0.095 4.436 4.340 0.001 0.000 0.301 48 L C 1.807 178.692 176.870 0.024 0.000 1.276 48 L CA -0.165 54.702 54.840 0.045 0.000 1.028 48 L CB 0.222 42.316 42.059 0.058 0.000 1.421 48 L HN 0.384 nan 8.230 nan 0.000 0.604 49 S N -1.014 114.699 115.700 0.021 0.000 2.382 49 S HA -0.065 4.405 4.470 0.001 0.000 0.228 49 S C 1.110 175.713 174.600 0.004 0.000 1.027 49 S CA 1.115 59.322 58.200 0.012 0.000 0.991 49 S CB -0.499 62.709 63.200 0.013 0.000 0.823 49 S HN 0.497 nan 8.310 nan 0.000 0.469 50 T N -2.623 111.933 114.554 0.002 0.000 2.930 50 T HA 0.603 4.953 4.350 0.001 0.000 0.290 50 T C -2.651 172.043 174.700 -0.010 0.000 1.052 50 T CA -2.025 60.072 62.100 -0.005 0.000 1.017 50 T CB 1.641 70.507 68.868 -0.004 0.000 1.137 50 T HN -0.190 nan 8.240 nan 0.000 0.511 51 P HA -0.079 nan 4.420 nan 0.000 0.215 51 P C 1.112 178.404 177.300 -0.014 0.000 1.157 51 P CA 1.068 64.153 63.100 -0.024 0.000 0.868 51 P CB 0.041 31.721 31.700 -0.032 0.000 0.788 52 D N -0.529 119.865 120.400 -0.010 0.000 2.104 52 D HA -0.152 4.489 4.640 0.001 0.000 0.194 52 D C 1.979 178.279 176.300 0.001 0.000 0.994 52 D CA 1.662 55.659 54.000 -0.005 0.000 0.830 52 D CB -0.599 40.198 40.800 -0.005 0.000 0.959 52 D HN 0.086 nan 8.370 nan 0.000 0.452 53 A N 0.930 123.752 122.820 0.003 0.000 1.902 53 A HA -0.128 4.192 4.320 0.001 0.000 0.217 53 A C 2.592 180.187 177.584 0.018 0.000 1.181 53 A CA 1.190 53.234 52.037 0.011 0.000 0.623 53 A CB -0.681 18.328 19.000 0.014 0.000 0.818 53 A HN 0.140 nan 8.150 nan 0.000 0.443 54 V N -0.101 119.820 119.914 0.012 0.000 2.323 54 V HA -0.233 3.888 4.120 0.001 0.000 0.244 54 V C 2.599 178.703 176.094 0.016 0.000 1.041 54 V CA 1.868 64.178 62.300 0.016 0.000 1.025 54 V CB -0.646 31.175 31.823 -0.003 0.000 0.656 54 V HN 0.495 nan 8.190 nan 0.000 0.451 55 M N 0.572 120.175 119.600 0.006 0.000 2.296 55 M HA 0.024 4.505 4.480 0.001 0.000 0.265 55 M C 1.944 178.250 176.300 0.011 0.000 1.064 55 M CA 1.650 56.955 55.300 0.008 0.000 1.109 55 M CB -1.432 31.169 32.600 0.002 0.000 1.396 55 M HN 0.428 nan 8.290 nan 0.000 0.430 56 G N 0.198 109.004 108.800 0.009 0.000 3.337 56 G HA2 -0.029 3.932 3.960 0.001 0.000 0.246 56 G HA3 -0.029 3.932 3.960 0.001 0.000 0.246 56 G C 0.357 175.262 174.900 0.009 0.000 1.131 56 G CA -0.308 44.796 45.100 0.007 0.000 0.773 56 G HN 0.359 nan 8.290 nan 0.000 0.544 57 N N 1.470 120.180 118.700 0.017 0.000 2.430 57 N HA 0.137 4.877 4.740 0.001 0.000 0.265 57 N C -1.080 174.428 175.510 -0.004 0.000 1.100 57 N CA -1.613 51.447 53.050 0.017 0.000 0.961 57 N CB 2.430 40.947 38.487 0.050 0.000 1.075 57 N HN -0.057 nan 8.380 nan 0.000 0.478 58 P HA -0.149 nan 4.420 nan 0.000 0.216 58 P C 0.706 177.944 177.300 -0.103 0.000 1.150 58 P CA 1.334 64.404 63.100 -0.049 0.000 0.837 58 P CB 0.530 32.202 31.700 -0.047 0.000 0.786 59 K N -0.320 119.959 120.400 -0.202 0.000 2.097 59 K HA -0.031 4.289 4.320 0.001 0.000 0.205 59 K C 2.174 178.552 176.600 -0.370 0.000 1.050 59 K CA 0.907 56.898 56.287 -0.494 0.000 0.938 59 K CB -0.498 31.390 32.500 -1.021 0.000 0.718 59 K HN 0.008 nan 8.250 nan 0.000 0.442 60 V N 1.953 121.838 119.914 -0.048 0.000 2.343 60 V HA -0.252 3.868 4.120 0.001 0.000 0.247 60 V C 2.032 178.209 176.094 0.138 0.000 1.051 60 V CA 1.711 64.115 62.300 0.175 0.000 1.036 60 V CB -0.344 31.558 31.823 0.131 0.000 0.654 60 V HN 0.294 nan 8.190 nan 0.000 0.451 61 K N 0.274 120.710 120.400 0.059 0.000 2.057 61 K HA -0.093 4.227 4.320 0.001 0.000 0.206 61 K C 2.350 178.987 176.600 0.062 0.000 1.050 61 K CA 1.413 57.733 56.287 0.055 0.000 0.935 61 K CB -0.436 32.075 32.500 0.018 0.000 0.715 61 K HN 0.457 nan 8.250 nan 0.000 0.439 62 A N 1.198 124.038 122.820 0.035 0.000 1.883 62 A HA -0.247 4.073 4.320 0.001 0.000 0.217 62 A C 1.997 179.662 177.584 0.135 0.000 1.186 62 A CA 1.960 54.025 52.037 0.047 0.000 0.624 62 A CB -0.867 18.131 19.000 -0.002 0.000 0.822 62 A HN 0.377 nan 8.150 nan 0.000 0.444 63 H N -0.292 118.845 119.070 0.112 0.000 2.421 63 H HA -0.008 4.549 4.556 0.001 0.000 0.298 63 H C 2.135 177.675 175.328 0.354 0.000 1.087 63 H CA 1.517 57.726 56.048 0.269 0.000 1.330 63 H CB -0.588 29.423 29.762 0.414 0.000 1.388 63 H HN 0.359 nan 8.280 nan 0.000 0.526 64 G N 0.565 109.529 108.800 0.273 0.000 2.476 64 G HA2 -0.319 3.641 3.960 0.001 0.000 0.218 64 G HA3 -0.319 3.641 3.960 0.001 0.000 0.218 64 G C 1.576 176.425 174.900 -0.085 0.000 1.164 64 G CA 1.077 46.321 45.100 0.239 0.000 0.768 64 G HN 0.445 nan 8.290 nan 0.000 0.560 65 K N 0.304 120.673 120.400 -0.051 0.000 2.147 65 K HA -0.010 4.310 4.320 0.001 0.000 0.205 65 K C 2.355 178.888 176.600 -0.112 0.000 1.049 65 K CA 1.094 57.321 56.287 -0.100 0.000 0.936 65 K CB -0.078 32.402 32.500 -0.034 0.000 0.722 65 K HN 0.282 nan 8.250 nan 0.000 0.446 66 K N 1.123 121.490 120.400 -0.056 0.000 1.973 66 K HA -0.148 4.173 4.320 0.001 0.000 0.210 66 K C 2.257 178.855 176.600 -0.003 0.000 1.045 66 K CA 1.645 57.930 56.287 -0.004 0.000 0.937 66 K CB -0.176 32.359 32.500 0.059 0.000 0.721 66 K HN 0.402 nan 8.250 nan 0.000 0.438 67 W N 1.064 122.279 121.300 -0.141 0.000 2.381 67 W HA -0.179 4.482 4.660 0.001 0.000 0.301 67 W C 1.454 178.036 176.519 0.104 0.000 1.205 67 W CA 0.202 57.534 57.345 -0.021 0.000 1.285 67 W CB -1.011 28.404 29.460 -0.076 0.000 1.133 67 W HN 0.103 nan 8.180 nan 0.000 0.521 68 L N 2.863 123.333 121.223 -1.255 0.000 2.131 68 L HA 0.077 4.417 4.340 0.001 0.000 0.210 68 L C 2.698 179.470 176.870 -0.164 0.000 1.092 68 L CA 2.519 56.758 54.840 -1.001 0.000 0.759 68 L CB -1.240 40.174 42.059 -1.076 0.000 0.903 68 L HN 0.095 nan 8.230 nan 0.000 0.435 69 G N -1.243 107.489 108.800 -0.114 0.000 2.418 69 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 69 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 69 G C 1.610 176.575 174.900 0.108 0.000 1.158 69 G CA 0.705 45.826 45.100 0.036 0.000 0.771 69 G HN 0.569 nan 8.290 nan 0.000 0.545 70 A N 0.338 123.245 122.820 0.145 0.000 1.898 70 A HA 0.092 4.413 4.320 0.001 0.000 0.216 70 A C 2.161 179.944 177.584 0.331 0.000 1.181 70 A CA 1.510 53.689 52.037 0.236 0.000 0.620 70 A CB -0.544 18.649 19.000 0.322 0.000 0.819 70 A HN 0.407 nan 8.150 nan 0.000 0.442 71 F N 0.796 120.835 119.950 0.148 0.000 2.126 71 F HA -0.155 4.373 4.527 0.001 0.000 0.299 71 F C 2.671 178.474 175.800 0.005 0.000 1.096 71 F CA 1.782 59.847 58.000 0.109 0.000 1.255 71 F CB -0.404 38.592 39.000 -0.007 0.000 0.997 71 F HN 0.232 nan 8.300 nan 0.000 0.479 72 S N 0.028 115.794 115.700 0.110 0.000 2.356 72 S HA -0.214 4.256 4.470 0.001 0.000 0.223 72 S C 1.790 176.335 174.600 -0.093 0.000 1.032 72 S CA 1.804 60.002 58.200 -0.004 0.000 1.005 72 S CB -0.631 62.776 63.200 0.344 0.000 0.867 72 S HN 0.503 nan 8.310 nan 0.000 0.449 73 D N 0.527 120.929 120.400 0.003 0.000 2.263 73 D HA -0.022 4.618 4.640 0.001 0.000 0.208 73 D C 1.943 178.227 176.300 -0.025 0.000 0.971 73 D CA 1.028 55.028 54.000 0.000 0.000 0.867 73 D CB -0.765 40.038 40.800 0.005 0.000 0.929 73 D HN 0.565 nan 8.370 nan 0.000 0.492 74 G N 0.889 109.635 108.800 -0.091 0.000 2.422 74 G HA2 -0.157 3.803 3.960 0.001 0.000 0.218 74 G HA3 -0.157 3.803 3.960 0.001 0.000 0.218 74 G C 1.718 176.510 174.900 -0.180 0.000 1.140 74 G CA -0.004 45.033 45.100 -0.105 0.000 0.775 74 G HN 0.261 nan 8.290 nan 0.000 0.545 75 L N 0.623 121.624 121.223 -0.370 0.000 2.353 75 L HA 0.020 4.361 4.340 0.001 0.000 0.220 75 L C 2.984 179.691 176.870 -0.271 0.000 1.133 75 L CA 0.631 55.224 54.840 -0.410 0.000 0.798 75 L CB -0.164 41.528 42.059 -0.611 0.000 0.922 75 L HN 0.308 nan 8.230 nan 0.000 0.445 76 A N -1.441 121.250 122.820 -0.216 0.000 2.251 76 A HA -0.024 4.296 4.320 0.001 0.000 0.209 76 A C 0.489 177.724 177.584 -0.581 0.000 1.187 76 A CA 0.391 52.232 52.037 -0.328 0.000 0.823 76 A CB -0.484 18.332 19.000 -0.306 0.000 0.846 76 A HN 0.489 nan 8.150 nan 0.000 0.486 77 H N -0.786 118.178 119.070 -0.177 0.000 2.674 77 H HA 0.284 4.841 4.556 0.001 0.000 0.235 77 H C 0.725 175.966 175.328 -0.145 0.000 1.330 77 H CA -0.629 55.325 56.048 -0.158 0.000 1.052 77 H CB 0.365 30.016 29.762 -0.185 0.000 1.954 77 H HN 0.101 nan 8.280 nan 0.000 0.566 78 L N 0.443 121.609 121.223 -0.094 0.000 2.349 78 L HA -0.137 4.204 4.340 0.001 0.000 0.220 78 L C 1.121 177.953 176.870 -0.064 0.000 1.130 78 L CA 1.477 56.260 54.840 -0.094 0.000 0.791 78 L CB -0.296 41.680 42.059 -0.137 0.000 0.918 78 L HN 0.538 nan 8.230 nan 0.000 0.444 79 D N -0.542 119.824 120.400 -0.057 0.000 2.347 79 D HA -0.076 4.565 4.640 0.001 0.000 0.215 79 D C 0.667 176.953 176.300 -0.023 0.000 0.976 79 D CA 0.580 54.555 54.000 -0.042 0.000 0.884 79 D CB 0.189 40.962 40.800 -0.045 0.000 0.915 79 D HN 0.264 nan 8.370 nan 0.000 0.526 80 N N 0.202 118.894 118.700 -0.013 0.000 2.732 80 N HA 0.101 4.842 4.740 0.001 0.000 0.235 80 N C 0.591 176.080 175.510 -0.035 0.000 1.466 80 N CA -0.062 52.973 53.050 -0.025 0.000 0.751 80 N CB 0.279 38.750 38.487 -0.027 0.000 1.317 80 N HN -0.176 nan 8.380 nan 0.000 0.525 81 L N 0.656 121.876 121.223 -0.005 0.000 2.072 81 L HA -0.019 4.322 4.340 0.001 0.000 0.205 81 L C 2.150 179.074 176.870 0.090 0.000 1.079 81 L CA 0.790 55.675 54.840 0.075 0.000 0.752 81 L CB -0.199 41.929 42.059 0.115 0.000 0.906 81 L HN 0.401 nan 8.230 nan 0.000 0.436 82 K N 0.366 120.762 120.400 -0.006 0.000 1.991 82 K HA -0.162 4.158 4.320 0.001 0.000 0.212 82 K C 2.115 178.707 176.600 -0.013 0.000 1.049 82 K CA 1.709 57.965 56.287 -0.052 0.000 0.932 82 K CB -0.772 31.587 32.500 -0.234 0.000 0.717 82 K HN 0.394 nan 8.250 nan 0.000 0.441 83 G N 0.826 109.595 108.800 -0.051 0.000 2.440 83 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 83 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 83 G C 1.533 176.357 174.900 -0.126 0.000 1.154 83 G CA 1.440 46.503 45.100 -0.062 0.000 0.767 83 G HN 0.263 nan 8.290 nan 0.000 0.552 84 T N 0.580 114.999 114.554 -0.225 0.000 2.821 84 T HA -0.020 4.330 4.350 0.001 0.000 0.267 84 T C 1.466 175.842 174.700 -0.540 0.000 1.046 84 T CA 0.777 62.592 62.100 -0.476 0.000 1.139 84 T CB -0.216 68.227 68.868 -0.708 0.000 0.871 84 T HN 0.249 nan 8.240 nan 0.000 0.454 85 F N 0.501 120.407 119.950 -0.074 0.000 2.639 85 F HA 0.558 5.085 4.527 0.001 0.000 0.302 85 F C 1.934 177.732 175.800 -0.002 0.000 1.097 85 F CA -0.912 57.060 58.000 -0.046 0.000 1.294 85 F CB -0.538 38.419 39.000 -0.072 0.000 1.027 85 F HN 0.060 nan 8.300 nan 0.000 0.550 86 A N 0.162 123.056 122.820 0.123 0.000 1.873 86 A HA -0.238 4.082 4.320 0.001 0.000 0.218 86 A C 2.337 179.992 177.584 0.119 0.000 1.193 86 A CA 2.752 54.865 52.037 0.128 0.000 0.629 86 A CB -1.179 17.869 19.000 0.081 0.000 0.826 86 A HN 0.317 nan 8.150 nan 0.000 0.447 87 T N 0.413 115.017 114.554 0.085 0.000 2.708 87 T HA -0.092 4.258 4.350 0.001 0.000 0.266 87 T C 1.819 176.599 174.700 0.133 0.000 1.037 87 T CA 1.502 63.652 62.100 0.083 0.000 1.146 87 T CB -0.416 68.483 68.868 0.052 0.000 0.865 87 T HN 0.359 nan 8.240 nan 0.000 0.435 88 L N 0.906 122.242 121.223 0.187 0.000 2.131 88 L HA -0.102 4.239 4.340 0.001 0.000 0.210 88 L C 2.873 179.925 176.870 0.303 0.000 1.092 88 L CA 0.969 55.977 54.840 0.280 0.000 0.759 88 L CB -0.573 41.686 42.059 0.333 0.000 0.903 88 L HN 0.295 nan 8.230 nan 0.000 0.435 89 S N -0.093 115.734 115.700 0.211 0.000 2.356 89 S HA -0.208 4.263 4.470 0.001 0.000 0.223 89 S C 1.830 176.528 174.600 0.163 0.000 1.032 89 S CA 1.466 59.797 58.200 0.218 0.000 1.005 89 S CB -0.081 63.255 63.200 0.227 0.000 0.867 89 S HN 0.449 nan 8.310 nan 0.000 0.449 90 E N 0.268 120.535 120.200 0.111 0.000 2.077 90 E HA -0.155 4.196 4.350 0.001 0.000 0.193 90 E C 2.071 178.672 176.600 0.001 0.000 0.989 90 E CA 1.284 57.707 56.400 0.038 0.000 0.800 90 E CB -0.284 29.444 29.700 0.047 0.000 0.746 90 E HN 0.415 nan 8.360 nan 0.000 0.452 91 L N 0.646 121.906 121.223 0.061 0.000 1.994 91 L HA -0.185 4.155 4.340 0.001 0.000 0.208 91 L C 1.981 178.817 176.870 -0.057 0.000 1.071 91 L CA 2.030 56.875 54.840 0.008 0.000 0.745 91 L CB -0.472 41.615 42.059 0.047 0.000 0.892 91 L HN 0.079 nan 8.230 nan 0.000 0.431 92 H N -2.063 117.008 119.070 0.002 0.000 2.456 92 H HA -0.162 4.395 4.556 0.001 0.000 0.296 92 H C 2.302 177.554 175.328 -0.125 0.000 1.079 92 H CA 1.572 57.646 56.048 0.043 0.000 1.322 92 H CB -0.529 29.444 29.762 0.352 0.000 1.388 92 H HN 0.561 nan 8.280 nan 0.000 0.538 93 C N 0.175 119.285 119.300 -0.317 0.000 2.631 93 C HA -0.059 4.402 4.460 0.001 0.000 0.283 93 C C 2.257 177.032 174.990 -0.357 0.000 1.295 93 C CA 0.708 59.298 59.018 -0.713 0.000 1.697 93 C CB -0.384 26.582 27.740 -1.291 0.000 2.128 93 C HN 0.529 nan 8.230 nan 0.000 0.503 94 D N 0.530 120.779 120.400 -0.251 0.000 2.178 94 D HA -0.061 4.579 4.640 0.001 0.000 0.202 94 D C 2.038 178.180 176.300 -0.263 0.000 0.974 94 D CA 1.121 55.040 54.000 -0.135 0.000 0.841 94 D CB -0.260 40.535 40.800 -0.009 0.000 0.953 94 D HN 0.520 nan 8.370 nan 0.000 0.478 95 K N -0.080 120.103 120.400 -0.362 0.000 2.329 95 K HA 0.229 4.550 4.320 0.001 0.000 0.198 95 K C 2.214 178.434 176.600 -0.633 0.000 1.085 95 K CA 0.062 56.106 56.287 -0.405 0.000 0.961 95 K CB 0.219 32.609 32.500 -0.184 0.000 0.971 95 K HN 0.166 nan 8.250 nan 0.000 0.502 96 L N 0.360 121.262 121.223 -0.534 0.000 2.416 96 L HA 0.100 4.441 4.340 0.001 0.000 0.216 96 L C -0.226 176.480 176.870 -0.274 0.000 1.098 96 L CA 0.153 54.765 54.840 -0.380 0.000 0.840 96 L CB -0.478 41.375 42.059 -0.343 0.000 0.981 96 L HN 0.312 nan 8.230 nan 0.000 0.462 97 H N -0.896 118.163 119.070 -0.018 0.000 2.770 97 H HA -0.101 4.456 4.556 0.001 0.000 0.309 97 H C -0.272 175.123 175.328 0.111 0.000 1.206 97 H CA 0.123 56.201 56.048 0.050 0.000 1.147 97 H CB -2.235 27.569 29.762 0.069 0.000 1.422 97 H HN 0.066 nan 8.280 nan 0.000 0.420 98 V N 1.537 121.485 119.914 0.057 0.000 2.385 98 V HA 0.027 4.148 4.120 0.001 0.000 0.269 98 V C 1.073 177.161 176.094 -0.009 0.000 1.043 98 V CA -0.508 61.668 62.300 -0.208 0.000 0.906 98 V CB 1.679 33.235 31.823 -0.444 0.000 0.995 98 V HN 0.289 nan 8.190 nan 0.000 0.467 99 D N 7.556 127.983 120.400 0.045 0.000 2.472 99 D HA 0.058 4.698 4.640 0.001 0.000 0.248 99 D C -1.475 174.598 176.300 -0.379 0.000 1.174 99 D CA -1.574 52.397 54.000 -0.048 0.000 0.883 99 D CB 1.741 42.568 40.800 0.045 0.000 1.149 99 D HN 0.245 nan 8.370 nan 0.000 0.488 100 P HA -0.173 nan 4.420 nan 0.000 0.220 100 P C 0.967 178.025 177.300 -0.404 0.000 1.144 100 P CA 0.922 63.657 63.100 -0.610 0.000 0.800 100 P CB 0.288 31.721 31.700 -0.445 0.000 0.772 101 E N -0.069 119.979 120.200 -0.253 0.000 2.160 101 E HA -0.206 4.144 4.350 0.001 0.000 0.195 101 E C 1.722 178.220 176.600 -0.170 0.000 0.991 101 E CA 1.352 57.667 56.400 -0.142 0.000 0.810 101 E CB -0.986 28.669 29.700 -0.075 0.000 0.742 101 E HN 0.182 nan 8.360 nan 0.000 0.466 102 N N -0.372 118.160 118.700 -0.280 0.000 2.223 102 N HA -0.149 4.592 4.740 0.001 0.000 0.185 102 N C 1.428 176.796 175.510 -0.237 0.000 1.016 102 N CA 1.098 53.993 53.050 -0.258 0.000 0.863 102 N CB -0.330 37.987 38.487 -0.284 0.000 0.983 102 N HN 0.245 nan 8.380 nan 0.000 0.429 103 F N 1.621 121.497 119.950 -0.123 0.000 2.171 103 F HA -0.015 4.513 4.527 0.001 0.000 0.300 103 F C 2.400 178.130 175.800 -0.116 0.000 1.090 103 F CA 0.684 58.596 58.000 -0.147 0.000 1.293 103 F CB -0.553 38.352 39.000 -0.158 0.000 1.013 103 F HN -0.033 nan 8.300 nan 0.000 0.486 104 R N 0.152 120.690 120.500 0.063 0.000 2.073 104 R HA -0.058 4.282 4.340 0.001 0.000 0.229 104 R C 2.219 178.502 176.300 -0.028 0.000 1.120 104 R CA 1.116 57.231 56.100 0.024 0.000 0.967 104 R CB -0.700 29.603 30.300 0.005 0.000 0.862 104 R HN 0.299 nan 8.270 nan 0.000 0.436 105 L N 0.492 121.650 121.223 -0.107 0.000 2.046 105 L HA -0.184 4.156 4.340 0.001 0.000 0.208 105 L C 2.365 179.174 176.870 -0.102 0.000 1.077 105 L CA 0.732 55.447 54.840 -0.208 0.000 0.747 105 L CB -0.416 41.393 42.059 -0.417 0.000 0.896 105 L HN 0.178 nan 8.230 nan 0.000 0.432 106 L N 0.221 121.385 121.223 -0.098 0.000 2.141 106 L HA -0.019 4.322 4.340 0.001 0.000 0.209 106 L C 2.324 179.159 176.870 -0.058 0.000 1.094 106 L CA 1.871 56.635 54.840 -0.128 0.000 0.763 106 L CB -0.995 40.896 42.059 -0.279 0.000 0.908 106 L HN 0.112 nan 8.230 nan 0.000 0.437 107 G N -0.679 108.118 108.800 -0.005 0.000 2.418 107 G HA2 -0.289 3.672 3.960 0.001 0.000 0.217 107 G HA3 -0.289 3.672 3.960 0.001 0.000 0.217 107 G C 1.431 176.384 174.900 0.088 0.000 1.158 107 G CA 0.766 45.900 45.100 0.057 0.000 0.771 107 G HN 0.440 nan 8.290 nan 0.000 0.545 108 N N 0.293 119.038 118.700 0.075 0.000 2.216 108 N HA -0.066 4.674 4.740 0.001 0.000 0.183 108 N C 2.318 177.891 175.510 0.106 0.000 1.017 108 N CA 0.864 53.975 53.050 0.103 0.000 0.861 108 N CB -0.318 38.226 38.487 0.095 0.000 0.986 108 N HN 0.195 nan 8.380 nan 0.000 0.428 109 V N 1.451 121.423 119.914 0.096 0.000 2.427 109 V HA -0.151 3.970 4.120 0.001 0.000 0.248 109 V C 2.354 178.489 176.094 0.069 0.000 1.051 109 V CA 0.861 63.214 62.300 0.088 0.000 1.048 109 V CB -0.509 31.366 31.823 0.085 0.000 0.666 109 V HN 0.181 nan 8.190 nan 0.000 0.456 110 L N 0.179 121.450 121.223 0.082 0.000 2.042 110 L HA -0.137 4.203 4.340 0.001 0.000 0.210 110 L C 2.354 179.254 176.870 0.049 0.000 1.076 110 L CA 1.919 56.816 54.840 0.095 0.000 0.749 110 L CB -0.569 41.559 42.059 0.116 0.000 0.893 110 L HN 0.136 nan 8.230 nan 0.000 0.432 111 V N -1.294 118.673 119.914 0.088 0.000 2.343 111 V HA -0.345 3.775 4.120 0.001 0.000 0.247 111 V C 2.644 178.717 176.094 -0.035 0.000 1.051 111 V CA 1.838 64.193 62.300 0.093 0.000 1.036 111 V CB -0.821 31.148 31.823 0.242 0.000 0.654 111 V HN 0.642 nan 8.190 nan 0.000 0.451 112 C N -0.606 118.704 119.300 0.017 0.000 2.429 112 C HA -0.110 4.350 4.460 0.001 0.000 0.277 112 C C 2.744 177.704 174.990 -0.050 0.000 1.262 112 C CA 0.918 59.932 59.018 -0.006 0.000 1.733 112 C CB -0.839 26.910 27.740 0.015 0.000 2.010 112 C HN 0.454 nan 8.230 nan 0.000 0.483 113 V N 1.030 120.919 119.914 -0.042 0.000 2.295 113 V HA -0.223 3.897 4.120 0.001 0.000 0.246 113 V C 2.327 178.344 176.094 -0.128 0.000 1.049 113 V CA 1.886 64.170 62.300 -0.027 0.000 1.024 113 V CB -0.674 31.140 31.823 -0.015 0.000 0.648 113 V HN 0.546 nan 8.190 nan 0.000 0.447 114 L N 0.192 121.254 121.223 -0.269 0.000 2.046 114 L HA -0.174 4.166 4.340 0.001 0.000 0.208 114 L C 2.730 179.244 176.870 -0.594 0.000 1.077 114 L CA 1.639 56.229 54.840 -0.416 0.000 0.747 114 L CB -0.847 40.826 42.059 -0.644 0.000 0.896 114 L HN 0.367 nan 8.230 nan 0.000 0.432 115 A N -1.078 121.273 122.820 -0.782 0.000 1.898 115 A HA -0.262 4.058 4.320 0.001 0.000 0.216 115 A C 2.251 179.803 177.584 -0.053 0.000 1.181 115 A CA 1.576 53.373 52.037 -0.399 0.000 0.620 115 A CB -0.946 18.006 19.000 -0.079 0.000 0.819 115 A HN 0.534 nan 8.150 nan 0.000 0.442 116 H N -2.256 116.722 119.070 -0.154 0.000 2.387 116 H HA -0.207 4.349 4.556 0.001 0.000 0.299 116 H C 2.124 177.356 175.328 -0.160 0.000 1.090 116 H CA 1.880 57.861 56.048 -0.111 0.000 1.332 116 H CB -0.009 29.696 29.762 -0.095 0.000 1.386 116 H HN 0.709 nan 8.280 nan 0.000 0.516 117 H N -0.851 117.989 119.070 -0.384 0.000 2.372 117 H HA -0.058 4.498 4.556 0.001 0.000 0.301 117 H C 1.292 176.222 175.328 -0.663 0.000 1.065 117 H CA 1.838 57.497 56.048 -0.648 0.000 1.364 117 H CB 0.059 29.311 29.762 -0.851 0.000 1.406 117 H HN 0.238 nan 8.280 nan 0.000 0.521 118 F N -0.318 119.606 119.950 -0.044 0.000 2.746 118 F HA 0.236 4.764 4.527 0.001 0.000 0.297 118 F C 1.940 177.755 175.800 0.023 0.000 1.113 118 F CA 0.590 58.592 58.000 0.003 0.000 1.367 118 F CB -0.111 38.939 39.000 0.084 0.000 1.111 118 F HN 0.405 nan 8.300 nan 0.000 0.590 119 G N 1.837 110.718 108.800 0.134 0.000 2.611 119 G HA2 -0.452 3.509 3.960 0.001 0.000 0.301 119 G HA3 -0.452 3.509 3.960 0.001 0.000 0.301 119 G C 1.398 176.413 174.900 0.193 0.000 1.233 119 G CA 0.672 45.847 45.100 0.126 0.000 0.993 119 G HN 0.446 nan 8.290 nan 0.000 0.553 120 K N 1.019 121.503 120.400 0.140 0.000 2.360 120 K HA -0.030 4.291 4.320 0.001 0.000 0.201 120 K C 2.008 178.695 176.600 0.145 0.000 1.046 120 K CA 2.067 58.431 56.287 0.128 0.000 0.940 120 K CB -0.067 32.484 32.500 0.084 0.000 0.748 120 K HN 0.628 nan 8.250 nan 0.000 0.465 121 E N 0.268 120.578 120.200 0.184 0.000 2.347 121 E HA -0.095 4.256 4.350 0.001 0.000 0.196 121 E C -0.410 176.312 176.600 0.204 0.000 1.008 121 E CA 0.048 56.546 56.400 0.163 0.000 0.852 121 E CB 0.088 29.888 29.700 0.166 0.000 0.783 121 E HN 0.330 nan 8.360 nan 0.000 0.505 122 F N 2.662 122.675 119.950 0.105 0.000 2.573 122 F HA 0.110 4.638 4.527 0.001 0.000 0.349 122 F C 0.196 176.047 175.800 0.084 0.000 1.213 122 F CA -0.423 57.635 58.000 0.097 0.000 1.300 122 F CB -0.383 38.703 39.000 0.143 0.000 1.661 122 F HN -0.187 nan 8.300 nan 0.000 0.616 123 T N 1.459 115.982 114.554 -0.050 0.000 2.748 123 T HA 0.172 4.523 4.350 0.001 0.000 0.304 123 T C -1.588 173.025 174.700 -0.145 0.000 1.041 123 T CA -1.328 60.739 62.100 -0.055 0.000 1.033 123 T CB 0.958 69.808 68.868 -0.030 0.000 0.995 123 T HN 0.169 nan 8.240 nan 0.000 0.536 124 P HA -0.014 nan 4.420 nan 0.000 0.216 124 P C -1.490 175.760 177.300 -0.084 0.000 1.153 124 P CA 1.188 64.251 63.100 -0.062 0.000 0.858 124 P CB -1.043 30.649 31.700 -0.013 0.000 0.789 125 P HA -0.086 nan 4.420 nan 0.000 0.217 125 P C 1.515 178.765 177.300 -0.082 0.000 1.151 125 P CA 0.977 64.044 63.100 -0.056 0.000 0.828 125 P CB -0.368 31.311 31.700 -0.036 0.000 0.788 126 V N -0.095 119.734 119.914 -0.143 0.000 2.427 126 V HA -0.257 3.864 4.120 0.001 0.000 0.248 126 V C 2.673 178.626 176.094 -0.234 0.000 1.051 126 V CA 1.786 63.991 62.300 -0.158 0.000 1.048 126 V CB -1.149 30.539 31.823 -0.225 0.000 0.666 126 V HN 0.189 nan 8.190 nan 0.000 0.456 127 Q N 0.039 119.547 119.800 -0.487 0.000 2.050 127 Q HA -0.223 4.118 4.340 0.001 0.000 0.202 127 Q C 2.316 178.313 176.000 -0.004 0.000 0.980 127 Q CA 2.026 57.606 55.803 -0.371 0.000 0.840 127 Q CB -0.295 28.291 28.738 -0.254 0.000 0.898 127 Q HN 0.611 nan 8.270 nan 0.000 0.424 128 A N 0.868 123.676 122.820 -0.019 0.000 1.917 128 A HA -0.203 4.117 4.320 0.001 0.000 0.219 128 A C 2.272 179.882 177.584 0.042 0.000 1.182 128 A CA 1.962 54.015 52.037 0.026 0.000 0.633 128 A CB -1.004 18.000 19.000 0.006 0.000 0.819 128 A HN 0.582 nan 8.150 nan 0.000 0.448 129 A N -1.788 121.045 122.820 0.021 0.000 1.902 129 A HA -0.070 4.250 4.320 0.001 0.000 0.217 129 A C 2.096 179.672 177.584 -0.015 0.000 1.181 129 A CA 1.541 53.566 52.037 -0.021 0.000 0.623 129 A CB -0.754 18.204 19.000 -0.070 0.000 0.818 129 A HN 0.582 nan 8.150 nan 0.000 0.443 130 Y N 0.163 120.503 120.300 0.067 0.000 2.314 130 Y HA -0.157 4.394 4.550 0.001 0.000 0.293 130 Y C 2.792 178.790 175.900 0.163 0.000 1.129 130 Y CA 1.575 59.774 58.100 0.165 0.000 1.201 130 Y CB 0.029 38.669 38.460 0.301 0.000 0.999 130 Y HN 0.326 nan 8.280 nan 0.000 0.541 131 Q N 0.370 120.328 119.800 0.263 0.000 2.119 131 Q HA -0.179 4.162 4.340 0.001 0.000 0.201 131 Q C 1.980 178.060 176.000 0.134 0.000 0.972 131 Q CA 1.260 57.179 55.803 0.193 0.000 0.847 131 Q CB -0.207 28.617 28.738 0.144 0.000 0.903 131 Q HN 0.510 nan 8.270 nan 0.000 0.433 132 K N 0.029 120.483 120.400 0.091 0.000 2.025 132 K HA -0.083 4.237 4.320 0.001 0.000 0.207 132 K C 2.243 178.871 176.600 0.047 0.000 1.049 132 K CA 1.159 57.478 56.287 0.052 0.000 0.933 132 K CB -0.059 32.453 32.500 0.021 0.000 0.714 132 K HN -0.021 nan 8.250 nan 0.000 0.438 133 V N 1.558 121.494 119.914 0.037 0.000 2.233 133 V HA -0.256 3.865 4.120 0.001 0.000 0.247 133 V C 2.435 178.603 176.094 0.123 0.000 1.050 133 V CA 2.096 64.410 62.300 0.023 0.000 1.010 133 V CB -0.720 31.075 31.823 -0.048 0.000 0.637 133 V HN 0.252 nan 8.190 nan 0.000 0.444 134 V N -0.509 119.545 119.914 0.234 0.000 2.490 134 V HA -0.169 3.952 4.120 0.001 0.000 0.250 134 V C 2.453 178.632 176.094 0.142 0.000 1.061 134 V CA 1.989 64.444 62.300 0.259 0.000 1.064 134 V CB -1.471 30.505 31.823 0.254 0.000 0.670 134 V HN 0.406 nan 8.190 nan 0.000 0.461 135 A N 1.304 124.189 122.820 0.107 0.000 1.930 135 A HA 0.118 4.439 4.320 0.001 0.000 0.217 135 A C 2.390 179.998 177.584 0.041 0.000 1.175 135 A CA 1.751 53.829 52.037 0.069 0.000 0.627 135 A CB -1.412 17.625 19.000 0.062 0.000 0.815 135 A HN 0.689 nan 8.150 nan 0.000 0.443 136 G N -0.556 108.266 108.800 0.036 0.000 2.402 136 G HA2 -0.083 3.877 3.960 0.001 0.000 0.216 136 G HA3 -0.083 3.877 3.960 0.001 0.000 0.216 136 G C 1.478 176.369 174.900 -0.015 0.000 1.162 136 G CA 1.229 46.335 45.100 0.010 0.000 0.777 136 G HN 0.306 nan 8.290 nan 0.000 0.539 137 V N 1.462 121.364 119.914 -0.020 0.000 2.358 137 V HA -0.079 4.042 4.120 0.001 0.000 0.246 137 V C 3.299 179.262 176.094 -0.219 0.000 1.047 137 V CA 1.878 64.096 62.300 -0.136 0.000 1.035 137 V CB -0.742 31.050 31.823 -0.051 0.000 0.658 137 V HN 0.459 nan 8.190 nan 0.000 0.452 138 A N 0.545 123.307 122.820 -0.097 0.000 1.933 138 A HA -0.213 4.107 4.320 0.001 0.000 0.218 138 A C 2.071 179.615 177.584 -0.066 0.000 1.175 138 A CA 1.958 53.946 52.037 -0.082 0.000 0.628 138 A CB -0.591 18.444 19.000 0.058 0.000 0.814 138 A HN 0.606 nan 8.150 nan 0.000 0.444 139 N N 0.413 119.097 118.700 -0.027 0.000 2.216 139 N HA -0.062 4.678 4.740 0.001 0.000 0.183 139 N C 1.888 177.405 175.510 0.011 0.000 1.017 139 N CA 1.387 54.442 53.050 0.009 0.000 0.861 139 N CB -0.512 37.987 38.487 0.020 0.000 0.986 139 N HN 0.467 nan 8.380 nan 0.000 0.428 140 A N 1.282 124.079 122.820 -0.039 0.000 1.933 140 A HA -0.017 4.303 4.320 0.001 0.000 0.218 140 A C 2.307 179.891 177.584 0.000 0.000 1.175 140 A CA 0.827 52.863 52.037 -0.003 0.000 0.628 140 A CB -0.616 18.412 19.000 0.046 0.000 0.814 140 A HN 0.190 nan 8.150 nan 0.000 0.444 141 L N -1.297 119.799 121.223 -0.212 0.000 2.291 141 L HA -0.053 4.288 4.340 0.001 0.000 0.214 141 L C 2.644 179.501 176.870 -0.022 0.000 1.120 141 L CA 0.770 55.404 54.840 -0.343 0.000 0.799 141 L CB -0.171 41.215 42.059 -1.122 0.000 0.925 141 L HN 0.437 nan 8.230 nan 0.000 0.446 142 A N -2.161 120.682 122.820 0.039 0.000 2.267 142 A HA -0.096 4.225 4.320 0.001 0.000 0.213 142 A C 2.019 179.753 177.584 0.250 0.000 1.192 142 A CA 0.019 52.092 52.037 0.061 0.000 0.851 142 A CB -0.649 18.314 19.000 -0.062 0.000 0.881 142 A HN 0.390 nan 8.150 nan 0.000 0.494 143 H N 0.664 119.819 119.070 0.143 0.000 2.390 143 H HA -0.087 4.469 4.556 0.001 0.000 0.298 143 H C 0.512 175.956 175.328 0.194 0.000 1.106 143 H CA 1.490 57.622 56.048 0.140 0.000 1.297 143 H CB 0.286 30.106 29.762 0.097 0.000 1.375 143 H HN 0.185 nan 8.280 nan 0.000 0.509 144 K N 0.650 121.174 120.400 0.208 0.000 2.446 144 K HA 0.030 4.351 4.320 0.001 0.000 0.203 144 K C -0.679 176.054 176.600 0.221 0.000 1.027 144 K CA -0.220 56.139 56.287 0.120 0.000 1.166 144 K CB -0.369 32.205 32.500 0.123 0.000 0.869 144 K HN 0.215 nan 8.250 nan 0.000 0.504 145 Y N 1.754 122.112 120.300 0.096 0.000 2.425 145 Y HA 0.052 4.603 4.550 0.001 0.000 0.331 145 Y C 1.150 177.113 175.900 0.105 0.000 1.157 145 Y CA -0.144 58.010 58.100 0.089 0.000 1.372 145 Y CB 0.426 38.925 38.460 0.065 0.000 1.253 145 Y HN 0.294 nan 8.280 nan 0.000 0.536 146 H N 0.000 119.126 119.070 0.093 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.082 56.048 0.057 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496