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 3odq_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA 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 0.000 175.826 176.094 -0.447 0.000 1.182 1 V CA 0.000 61.985 62.300 -0.526 0.000 1.235 1 V CB 0.000 31.636 31.823 -0.312 0.000 1.184 2 H N 5.750 124.813 119.070 -0.011 0.000 2.539 2 H HA 0.528 5.084 4.556 0.000 0.000 0.247 2 H C -1.065 174.249 175.328 -0.024 0.000 1.363 2 H CA -0.608 55.430 56.048 -0.016 0.000 1.371 2 H CB 0.520 30.275 29.762 -0.011 0.000 1.438 2 H HN 0.361 nan 8.280 nan 0.000 0.523 3 L N 2.808 124.041 121.223 0.017 0.000 2.275 3 L HA 0.215 4.555 4.340 0.000 0.000 0.288 3 L C 1.134 178.003 176.870 -0.001 0.000 1.046 3 L CA -0.656 54.182 54.840 -0.003 0.000 0.805 3 L CB 1.645 43.670 42.059 -0.055 0.000 1.193 3 L HN 0.540 nan 8.230 nan 0.000 0.426 4 T N -0.382 114.172 114.554 -0.000 0.000 2.828 4 T HA 0.246 4.596 4.350 0.000 0.000 0.290 4 T C -1.876 172.809 174.700 -0.024 0.000 1.019 4 T CA -1.529 60.566 62.100 -0.008 0.000 1.031 4 T CB 1.051 69.914 68.868 -0.007 0.000 1.001 4 T HN 0.345 nan 8.240 nan 0.000 0.531 5 P HA -0.044 nan 4.420 nan 0.000 0.218 5 P C 1.387 178.667 177.300 -0.032 0.000 1.148 5 P CA 0.985 64.068 63.100 -0.029 0.000 0.822 5 P CB 0.086 31.773 31.700 -0.023 0.000 0.784 6 E N -0.346 119.837 120.200 -0.029 0.000 2.072 6 E HA -0.188 4.162 4.350 0.000 0.000 0.191 6 E C 1.937 178.510 176.600 -0.044 0.000 0.985 6 E CA 0.951 57.332 56.400 -0.031 0.000 0.801 6 E CB -0.258 29.427 29.700 -0.025 0.000 0.750 6 E HN 0.421 nan 8.360 nan 0.000 0.452 7 E N 0.813 120.983 120.200 -0.050 0.000 2.072 7 E HA -0.150 4.200 4.350 0.000 0.000 0.191 7 E C 1.896 178.433 176.600 -0.106 0.000 0.985 7 E CA 0.841 57.196 56.400 -0.076 0.000 0.801 7 E CB 0.091 29.752 29.700 -0.065 0.000 0.750 7 E HN 0.124 nan 8.360 nan 0.000 0.452 8 K N 0.524 120.871 120.400 -0.088 0.000 2.280 8 K HA -0.096 4.224 4.320 0.000 0.000 0.202 8 K C 2.369 178.921 176.600 -0.079 0.000 1.047 8 K CA 1.291 57.520 56.287 -0.098 0.000 0.942 8 K CB -0.053 32.402 32.500 -0.075 0.000 0.739 8 K HN 0.075 nan 8.250 nan 0.000 0.457 9 S N 0.898 116.563 115.700 -0.059 0.000 2.388 9 S HA 0.008 4.478 4.470 0.000 0.000 0.223 9 S C 2.356 176.936 174.600 -0.034 0.000 1.034 9 S CA 0.573 58.751 58.200 -0.037 0.000 0.963 9 S CB -0.081 63.103 63.200 -0.027 0.000 0.827 9 S HN 0.248 nan 8.310 nan 0.000 0.481 10 A N 1.595 124.384 122.820 -0.051 0.000 1.898 10 A HA 0.117 4.437 4.320 0.000 0.000 0.216 10 A C 2.386 179.948 177.584 -0.037 0.000 1.181 10 A CA 1.566 53.577 52.037 -0.043 0.000 0.620 10 A CB -1.174 17.791 19.000 -0.058 0.000 0.819 10 A HN 0.432 nan 8.150 nan 0.000 0.442 11 V N 0.586 120.411 119.914 -0.147 0.000 2.216 11 V HA -0.272 3.848 4.120 0.000 0.000 0.243 11 V C 3.062 179.162 176.094 0.010 0.000 1.044 11 V CA 2.681 64.790 62.300 -0.318 0.000 0.995 11 V CB -1.465 30.022 31.823 -0.560 0.000 0.633 11 V HN 0.814 nan 8.190 nan 0.000 0.446 12 T N -0.997 113.557 114.554 0.000 0.000 2.849 12 T HA -0.151 4.199 4.350 0.000 0.000 0.270 12 T C 1.842 176.639 174.700 0.162 0.000 1.066 12 T CA 1.500 63.668 62.100 0.113 0.000 1.130 12 T CB -0.518 68.371 68.868 0.035 0.000 0.864 12 T HN 0.489 nan 8.240 nan 0.000 0.481 13 A N 1.635 124.509 122.820 0.089 0.000 1.858 13 A HA 0.106 4.426 4.320 0.000 0.000 0.216 13 A C 2.319 179.944 177.584 0.068 0.000 1.190 13 A CA 1.508 53.584 52.037 0.065 0.000 0.617 13 A CB -1.050 17.964 19.000 0.023 0.000 0.827 13 A HN 0.428 nan 8.150 nan 0.000 0.443 14 L N -1.194 120.067 121.223 0.063 0.000 1.989 14 L HA -0.172 4.168 4.340 0.000 0.000 0.211 14 L C 2.387 179.296 176.870 0.064 0.000 1.071 14 L CA 1.944 56.734 54.840 -0.083 0.000 0.749 14 L CB -0.664 41.402 42.059 0.011 0.000 0.890 14 L HN 0.710 nan 8.230 nan 0.000 0.431 15 W N 0.324 121.717 121.300 0.156 0.000 2.331 15 W HA -0.206 4.454 4.660 0.000 0.000 0.291 15 W C 1.934 178.545 176.519 0.152 0.000 1.214 15 W CA 1.606 59.076 57.345 0.208 0.000 1.228 15 W CB -0.494 29.111 29.460 0.242 0.000 1.135 15 W HN 0.367 nan 8.180 nan 0.000 0.537 16 G N 0.547 109.492 108.800 0.243 0.000 2.448 16 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 16 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 16 G C 1.477 176.418 174.900 0.068 0.000 1.127 16 G CA 0.740 45.932 45.100 0.154 0.000 0.766 16 G HN 0.291 nan 8.290 nan 0.000 0.552 17 K N -0.241 120.206 120.400 0.077 0.000 2.426 17 K HA 0.240 4.560 4.320 0.000 0.000 0.193 17 K C 0.311 177.001 176.600 0.150 0.000 1.028 17 K CA -0.359 56.013 56.287 0.141 0.000 1.047 17 K CB 0.807 33.459 32.500 0.253 0.000 0.821 17 K HN 0.110 nan 8.250 nan 0.000 0.513 18 V N 3.112 123.023 119.914 -0.005 0.000 2.637 18 V HA -0.046 4.074 4.120 0.000 0.000 0.296 18 V C 0.296 176.283 176.094 -0.179 0.000 1.046 18 V CA -0.500 61.703 62.300 -0.162 0.000 1.066 18 V CB 0.802 32.228 31.823 -0.662 0.000 0.968 18 V HN 0.330 nan 8.190 nan 0.000 0.483 19 N N 4.461 123.087 118.700 -0.122 0.000 2.401 19 N HA 0.037 4.777 4.740 0.000 0.000 0.255 19 N C 0.851 176.302 175.510 -0.099 0.000 1.110 19 N CA -0.093 52.905 53.050 -0.086 0.000 0.949 19 N CB 1.766 40.216 38.487 -0.062 0.000 1.110 19 N HN 0.574 nan 8.380 nan 0.000 0.490 20 V N 0.682 120.552 119.914 -0.073 0.000 3.141 20 V HA 0.007 4.127 4.120 0.000 0.000 0.265 20 V C 0.927 177.025 176.094 0.006 0.000 1.126 20 V CA 1.217 63.500 62.300 -0.029 0.000 1.141 20 V CB -0.136 31.710 31.823 0.040 0.000 0.743 20 V HN 0.472 nan 8.190 nan 0.000 0.492 21 D N 0.149 120.547 120.400 -0.003 0.000 2.346 21 D HA 0.057 4.697 4.640 0.000 0.000 0.206 21 D C 1.855 178.157 176.300 0.003 0.000 1.001 21 D CA 0.866 54.871 54.000 0.009 0.000 0.871 21 D CB 0.668 41.472 40.800 0.006 0.000 0.943 21 D HN 0.680 nan 8.370 nan 0.000 0.518 22 E N -0.023 120.171 120.200 -0.010 0.000 2.288 22 E HA 0.020 4.370 4.350 0.000 0.000 0.200 22 E C 2.232 178.823 176.600 -0.015 0.000 0.880 22 E CA 0.045 56.441 56.400 -0.006 0.000 0.971 22 E CB 0.596 30.296 29.700 -0.001 0.000 0.954 22 E HN -0.091 nan 8.360 nan 0.000 0.489 23 V N 1.645 121.535 119.914 -0.040 0.000 2.370 23 V HA -0.257 3.863 4.120 0.000 0.000 0.252 23 V C 2.334 178.362 176.094 -0.110 0.000 1.068 23 V CA 2.208 64.444 62.300 -0.106 0.000 1.061 23 V CB -1.080 30.635 31.823 -0.180 0.000 0.656 23 V HN 0.405 nan 8.190 nan 0.000 0.455 24 G N -0.057 108.708 108.800 -0.058 0.000 2.402 24 G HA2 -0.106 3.854 3.960 0.000 0.000 0.216 24 G HA3 -0.106 3.854 3.960 0.000 0.000 0.216 24 G C 1.598 176.490 174.900 -0.012 0.000 1.162 24 G CA 0.819 45.900 45.100 -0.032 0.000 0.777 24 G HN 0.598 nan 8.290 nan 0.000 0.539 25 G N 0.481 109.283 108.800 0.004 0.000 2.422 25 G HA2 -0.092 3.868 3.960 0.000 0.000 0.218 25 G HA3 -0.092 3.868 3.960 0.000 0.000 0.218 25 G C 1.543 176.428 174.900 -0.024 0.000 1.140 25 G CA 1.264 46.374 45.100 0.017 0.000 0.775 25 G HN 0.519 nan 8.290 nan 0.000 0.545 26 E N 1.045 121.212 120.200 -0.054 0.000 2.028 26 E HA 0.044 4.394 4.350 0.000 0.000 0.191 26 E C 2.682 179.208 176.600 -0.123 0.000 0.988 26 E CA 1.553 57.899 56.400 -0.090 0.000 0.799 26 E CB -0.534 29.099 29.700 -0.111 0.000 0.755 26 E HN 0.240 nan 8.360 nan 0.000 0.447 27 A N 0.710 123.449 122.820 -0.135 0.000 1.858 27 A HA -0.124 4.196 4.320 0.000 0.000 0.216 27 A C 2.226 179.749 177.584 -0.101 0.000 1.190 27 A CA 1.602 53.557 52.037 -0.137 0.000 0.617 27 A CB -0.986 17.922 19.000 -0.154 0.000 0.827 27 A HN 0.423 nan 8.150 nan 0.000 0.443 28 L N 0.391 121.575 121.223 -0.064 0.000 2.127 28 L HA -0.032 4.308 4.340 0.000 0.000 0.211 28 L C 2.210 179.002 176.870 -0.131 0.000 1.089 28 L CA 2.239 57.040 54.840 -0.065 0.000 0.757 28 L CB -1.172 40.902 42.059 0.026 0.000 0.899 28 L HN 0.284 nan 8.230 nan 0.000 0.434 29 G N -0.540 108.198 108.800 -0.104 0.000 2.433 29 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 29 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 29 G C 1.684 176.488 174.900 -0.160 0.000 1.186 29 G CA 0.593 45.621 45.100 -0.119 0.000 0.779 29 G HN 0.389 nan 8.290 nan 0.000 0.543 30 R N -0.335 120.066 120.500 -0.166 0.000 2.096 30 R HA -0.023 4.317 4.340 0.000 0.000 0.235 30 R C 2.467 178.623 176.300 -0.239 0.000 1.127 30 R CA 1.067 57.045 56.100 -0.204 0.000 0.968 30 R CB -0.694 29.485 30.300 -0.202 0.000 0.861 30 R HN 0.403 nan 8.270 nan 0.000 0.440 31 L N 1.465 122.578 121.223 -0.183 0.000 2.012 31 L HA -0.160 4.180 4.340 0.000 0.000 0.210 31 L C 2.060 178.780 176.870 -0.250 0.000 1.073 31 L CA 1.657 56.411 54.840 -0.143 0.000 0.748 31 L CB -0.656 41.350 42.059 -0.088 0.000 0.891 31 L HN 0.085 nan 8.230 nan 0.000 0.431 32 L N -1.489 119.567 121.223 -0.279 0.000 2.042 32 L HA -0.227 4.113 4.340 0.000 0.000 0.210 32 L C 2.418 179.128 176.870 -0.267 0.000 1.076 32 L CA 1.340 56.001 54.840 -0.297 0.000 0.749 32 L CB -0.697 41.188 42.059 -0.289 0.000 0.893 32 L HN 0.164 nan 8.230 nan 0.000 0.432 33 V N -1.025 118.739 119.914 -0.250 0.000 2.307 33 V HA -0.210 3.910 4.120 0.000 0.000 0.245 33 V C 2.269 178.180 176.094 -0.305 0.000 1.045 33 V CA 1.563 63.723 62.300 -0.234 0.000 1.024 33 V CB -0.264 31.436 31.823 -0.206 0.000 0.651 33 V HN 0.220 nan 8.190 nan 0.000 0.449 34 V N -1.883 117.763 119.914 -0.448 0.000 2.591 34 V HA -0.057 4.063 4.120 0.000 0.000 0.249 34 V C 0.810 176.391 176.094 -0.855 0.000 1.053 34 V CA 1.115 63.005 62.300 -0.683 0.000 1.068 34 V CB -0.545 30.697 31.823 -0.968 0.000 0.689 34 V HN 0.591 nan 8.190 nan 0.000 0.462 35 Y N -0.816 119.184 120.300 -0.499 0.000 2.562 35 Y HA 0.411 4.961 4.550 0.000 0.000 0.363 35 Y C -1.866 173.385 175.900 -1.081 0.000 0.991 35 Y CA -3.514 53.967 58.100 -1.032 0.000 1.121 35 Y CB 0.112 37.948 38.460 -1.040 0.000 1.159 35 Y HN 0.190 nan 8.280 nan 0.000 0.651 36 P HA -0.231 nan 4.420 nan 0.000 0.218 36 P C 1.281 178.484 177.300 -0.161 0.000 1.150 36 P CA 2.164 65.105 63.100 -0.265 0.000 0.841 36 P CB -0.080 31.560 31.700 -0.101 0.000 0.784 37 W N -0.218 121.106 121.300 0.040 0.000 2.538 37 W HA -0.078 4.582 4.660 0.000 0.000 0.254 37 W C 1.290 177.826 176.519 0.028 0.000 1.249 37 W CA 1.439 58.811 57.345 0.046 0.000 1.253 37 W CB -2.476 27.003 29.460 0.032 0.000 1.130 37 W HN -0.028 nan 8.180 nan 0.000 0.618 38 T N -2.223 112.137 114.554 -0.322 0.000 3.113 38 T HA -0.008 4.342 4.350 0.000 0.000 0.256 38 T C 1.442 176.144 174.700 0.004 0.000 1.131 38 T CA 0.923 62.878 62.100 -0.243 0.000 1.074 38 T CB -0.325 68.299 68.868 -0.407 0.000 0.944 38 T HN 0.455 nan 8.240 nan 0.000 0.516 39 Q N 0.630 120.457 119.800 0.046 0.000 2.311 39 Q HA 0.121 4.461 4.340 0.000 0.000 0.203 39 Q C 2.354 178.529 176.000 0.291 0.000 0.954 39 Q CA 0.439 56.319 55.803 0.128 0.000 0.885 39 Q CB -0.185 28.579 28.738 0.044 0.000 0.963 39 Q HN 0.501 nan 8.270 nan 0.000 0.471 40 R N 0.148 120.864 120.500 0.359 0.000 2.303 40 R HA -0.136 4.204 4.340 0.000 0.000 0.225 40 R C 0.454 177.005 176.300 0.419 0.000 1.114 40 R CA 0.930 57.255 56.100 0.375 0.000 1.007 40 R CB 0.119 30.678 30.300 0.432 0.000 0.861 40 R HN 0.161 nan 8.270 nan 0.000 0.471 41 F N -1.661 118.349 119.950 0.099 0.000 2.695 41 F HA 0.218 4.745 4.527 -0.000 0.000 0.303 41 F C 0.231 175.667 175.800 -0.607 0.000 1.091 41 F CA -0.276 57.640 58.000 -0.141 0.000 1.300 41 F CB 0.428 39.384 39.000 -0.074 0.000 1.071 41 F HN -0.097 nan 8.300 nan 0.000 0.578 42 F N -0.327 119.559 119.950 -0.106 0.000 2.735 42 F HA 0.244 4.771 4.527 -0.000 0.000 0.304 42 F C 1.399 177.081 175.800 -0.197 0.000 1.119 42 F CA -0.743 56.993 58.000 -0.440 0.000 1.280 42 F CB -0.546 38.049 39.000 -0.674 0.000 0.994 42 F HN -0.087 nan 8.300 nan 0.000 0.520 43 E N 0.328 120.533 120.200 0.007 0.000 2.114 43 E HA -0.272 4.078 4.350 0.000 0.000 0.199 43 E C 2.183 178.849 176.600 0.110 0.000 1.008 43 E CA 1.975 58.411 56.400 0.060 0.000 0.810 43 E CB -0.374 29.342 29.700 0.026 0.000 0.739 43 E HN 0.370 nan 8.360 nan 0.000 0.456 44 S N 0.039 115.807 115.700 0.114 0.000 2.595 44 S HA -0.065 4.405 4.470 0.000 0.000 0.235 44 S C 1.492 176.336 174.600 0.407 0.000 0.974 44 S CA 0.419 58.744 58.200 0.210 0.000 0.942 44 S CB -0.549 62.753 63.200 0.170 0.000 0.766 44 S HN 0.271 nan 8.310 nan 0.000 0.536 45 F N 2.037 122.026 119.950 0.065 0.000 2.710 45 F HA 0.287 4.814 4.527 0.000 0.000 0.298 45 F C 2.057 177.893 175.800 0.059 0.000 1.137 45 F CA -0.038 58.011 58.000 0.081 0.000 1.444 45 F CB -0.076 39.012 39.000 0.146 0.000 1.111 45 F HN 0.569 nan 8.300 nan 0.000 0.580 46 G N 0.578 109.523 108.800 0.241 0.000 2.545 46 G HA2 -0.305 3.655 3.960 0.000 0.000 0.240 46 G HA3 -0.305 3.655 3.960 0.000 0.000 0.240 46 G C -0.786 174.186 174.900 0.119 0.000 1.172 46 G CA -0.268 44.914 45.100 0.136 0.000 0.949 46 G HN 0.157 nan 8.290 nan 0.000 0.574 47 D N 1.487 121.937 120.400 0.084 0.000 2.412 47 D HA 0.439 5.079 4.640 0.000 0.000 0.257 47 D C 1.167 177.507 176.300 0.066 0.000 1.217 47 D CA 0.446 54.483 54.000 0.061 0.000 0.897 47 D CB 0.101 40.924 40.800 0.038 0.000 1.132 47 D HN 0.488 nan 8.370 nan 0.000 0.493 48 L N 2.555 123.810 121.223 0.052 0.000 3.429 48 L HA 0.042 4.382 4.340 0.000 0.000 0.311 48 L C 1.939 178.813 176.870 0.006 0.000 1.274 48 L CA -0.188 54.670 54.840 0.030 0.000 1.037 48 L CB 0.192 42.272 42.059 0.034 0.000 1.433 48 L HN 0.278 nan 8.230 nan 0.000 0.614 49 S N -0.400 115.307 115.700 0.011 0.000 2.365 49 S HA -0.121 4.349 4.470 0.000 0.000 0.225 49 S C 1.118 175.710 174.600 -0.013 0.000 1.039 49 S CA 1.662 59.863 58.200 0.002 0.000 1.033 49 S CB -0.725 62.479 63.200 0.007 0.000 0.887 49 S HN 0.558 nan 8.310 nan 0.000 0.447 50 T N -2.665 111.878 114.554 -0.018 0.000 2.888 50 T HA 0.570 4.920 4.350 0.000 0.000 0.288 50 T C -2.653 172.022 174.700 -0.042 0.000 1.063 50 T CA -1.993 60.089 62.100 -0.030 0.000 1.010 50 T CB 1.355 70.208 68.868 -0.025 0.000 1.214 50 T HN -0.190 nan 8.240 nan 0.000 0.533 51 P HA -0.092 nan 4.420 nan 0.000 0.214 51 P C 1.158 178.428 177.300 -0.051 0.000 1.163 51 P CA 1.184 64.245 63.100 -0.065 0.000 0.889 51 P CB -0.027 31.632 31.700 -0.069 0.000 0.790 52 D N -0.735 119.641 120.400 -0.039 0.000 2.117 52 D HA -0.149 4.491 4.640 0.000 0.000 0.197 52 D C 1.923 178.210 176.300 -0.021 0.000 0.987 52 D CA 1.555 55.538 54.000 -0.030 0.000 0.829 52 D CB -0.363 40.423 40.800 -0.024 0.000 0.961 52 D HN 0.093 nan 8.370 nan 0.000 0.460 53 A N 1.058 123.868 122.820 -0.017 0.000 1.877 53 A HA -0.138 4.182 4.320 0.000 0.000 0.216 53 A C 2.604 180.187 177.584 -0.003 0.000 1.186 53 A CA 1.211 53.245 52.037 -0.005 0.000 0.620 53 A CB -0.808 18.192 19.000 -0.001 0.000 0.822 53 A HN 0.122 nan 8.150 nan 0.000 0.443 54 V N 0.063 119.968 119.914 -0.015 0.000 2.295 54 V HA -0.277 3.843 4.120 0.000 0.000 0.246 54 V C 2.625 178.707 176.094 -0.019 0.000 1.049 54 V CA 1.997 64.286 62.300 -0.018 0.000 1.024 54 V CB -0.688 31.103 31.823 -0.055 0.000 0.648 54 V HN 0.513 nan 8.190 nan 0.000 0.447 55 M N 0.308 119.889 119.600 -0.032 0.000 2.394 55 M HA 0.029 4.509 4.480 0.000 0.000 0.264 55 M C 2.115 178.405 176.300 -0.017 0.000 1.073 55 M CA 1.695 56.977 55.300 -0.032 0.000 1.111 55 M CB -1.273 31.301 32.600 -0.043 0.000 1.401 55 M HN 0.464 nan 8.290 nan 0.000 0.448 56 G N -0.065 108.728 108.800 -0.012 0.000 2.744 56 G HA2 -0.085 3.875 3.960 0.000 0.000 0.211 56 G HA3 -0.085 3.875 3.960 0.000 0.000 0.211 56 G C 0.710 175.609 174.900 -0.002 0.000 1.146 56 G CA -0.218 44.878 45.100 -0.008 0.000 0.787 56 G HN 0.352 nan 8.290 nan 0.000 0.534 57 N N 1.538 120.242 118.700 0.008 0.000 2.429 57 N HA 0.081 4.821 4.740 0.000 0.000 0.271 57 N C -1.508 174.000 175.510 -0.002 0.000 1.272 57 N CA -1.299 51.758 53.050 0.013 0.000 0.921 57 N CB 1.739 40.257 38.487 0.051 0.000 1.128 57 N HN -0.034 nan 8.380 nan 0.000 0.481 58 P HA -0.094 nan 4.420 nan 0.000 0.220 58 P C 0.819 178.078 177.300 -0.069 0.000 1.148 58 P CA 1.215 64.295 63.100 -0.034 0.000 0.803 58 P CB 0.355 32.033 31.700 -0.036 0.000 0.782 59 K N -0.704 119.608 120.400 -0.147 0.000 2.148 59 K HA -0.035 4.285 4.320 0.000 0.000 0.204 59 K C 1.858 178.298 176.600 -0.267 0.000 1.050 59 K CA 0.967 57.021 56.287 -0.389 0.000 0.942 59 K CB -0.567 31.480 32.500 -0.756 0.000 0.724 59 K HN 0.066 nan 8.250 nan 0.000 0.446 60 V N 1.745 121.673 119.914 0.024 0.000 2.323 60 V HA -0.215 3.905 4.120 0.000 0.000 0.244 60 V C 2.378 178.569 176.094 0.161 0.000 1.041 60 V CA 1.535 63.973 62.300 0.230 0.000 1.025 60 V CB -0.318 31.600 31.823 0.159 0.000 0.656 60 V HN 0.306 nan 8.190 nan 0.000 0.451 61 K N 0.495 120.939 120.400 0.073 0.000 2.009 61 K HA -0.228 4.092 4.320 0.000 0.000 0.210 61 K C 2.166 178.813 176.600 0.079 0.000 1.049 61 K CA 1.893 58.214 56.287 0.058 0.000 0.929 61 K CB -0.396 32.118 32.500 0.023 0.000 0.714 61 K HN 0.403 nan 8.250 nan 0.000 0.440 62 A N 0.207 123.066 122.820 0.066 0.000 1.902 62 A HA -0.212 4.108 4.320 0.000 0.000 0.217 62 A C 1.954 179.627 177.584 0.149 0.000 1.181 62 A CA 1.939 54.020 52.037 0.074 0.000 0.623 62 A CB -0.906 18.112 19.000 0.030 0.000 0.818 62 A HN 0.607 nan 8.150 nan 0.000 0.443 63 H N -0.577 118.570 119.070 0.128 0.000 2.491 63 H HA 0.049 4.605 4.556 0.000 0.000 0.290 63 H C 2.073 177.547 175.328 0.242 0.000 1.050 63 H CA 1.362 57.565 56.048 0.258 0.000 1.309 63 H CB -0.245 29.836 29.762 0.532 0.000 1.392 63 H HN 0.385 nan 8.280 nan 0.000 0.554 64 G N 0.048 108.998 108.800 0.251 0.000 2.394 64 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 64 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 64 G C 1.646 176.606 174.900 0.099 0.000 1.165 64 G CA 0.467 45.660 45.100 0.155 0.000 0.784 64 G HN 0.363 nan 8.290 nan 0.000 0.535 65 K N 0.511 120.963 120.400 0.087 0.000 2.074 65 K HA -0.158 4.162 4.320 0.000 0.000 0.209 65 K C 2.480 179.132 176.600 0.086 0.000 1.048 65 K CA 1.533 57.865 56.287 0.076 0.000 0.926 65 K CB -0.158 32.380 32.500 0.063 0.000 0.713 65 K HN 0.195 nan 8.250 nan 0.000 0.444 66 K N 0.052 120.485 120.400 0.055 0.000 2.032 66 K HA -0.136 4.184 4.320 0.000 0.000 0.209 66 K C 2.041 178.693 176.600 0.086 0.000 1.048 66 K CA 1.702 58.009 56.287 0.034 0.000 0.927 66 K CB -0.134 32.321 32.500 -0.074 0.000 0.712 66 K HN 0.022 nan 8.250 nan 0.000 0.441 67 V N 1.765 121.734 119.914 0.092 0.000 2.332 67 V HA -0.247 3.873 4.120 0.000 0.000 0.248 67 V C 2.273 178.573 176.094 0.343 0.000 1.055 67 V CA 1.568 64.003 62.300 0.225 0.000 1.038 67 V CB -0.467 31.491 31.823 0.224 0.000 0.651 67 V HN 0.280 nan 8.190 nan 0.000 0.450 68 L N 1.244 122.608 121.223 0.235 0.000 2.131 68 L HA -0.009 4.331 4.340 0.000 0.000 0.210 68 L C 2.319 179.418 176.870 0.382 0.000 1.092 68 L CA 2.135 57.149 54.840 0.290 0.000 0.759 68 L CB -0.926 41.243 42.059 0.183 0.000 0.903 68 L HN 0.287 nan 8.230 nan 0.000 0.435 69 G N -1.061 107.899 108.800 0.267 0.000 2.432 69 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 69 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 69 G C 1.581 176.605 174.900 0.207 0.000 1.135 69 G CA 0.658 45.891 45.100 0.222 0.000 0.767 69 G HN 0.591 nan 8.290 nan 0.000 0.550 70 A N 0.220 123.184 122.820 0.240 0.000 1.929 70 A HA 0.224 4.544 4.320 0.000 0.000 0.216 70 A C 2.118 179.856 177.584 0.256 0.000 1.176 70 A CA 1.043 53.197 52.037 0.196 0.000 0.628 70 A CB -0.434 18.702 19.000 0.227 0.000 0.816 70 A HN 0.261 nan 8.150 nan 0.000 0.444 71 F N 0.831 120.893 119.950 0.187 0.000 2.113 71 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 71 F C 2.824 178.589 175.800 -0.059 0.000 1.103 71 F CA 1.683 59.755 58.000 0.120 0.000 1.248 71 F CB -0.569 38.510 39.000 0.131 0.000 0.999 71 F HN 0.131 nan 8.300 nan 0.000 0.475 72 S N -0.371 115.438 115.700 0.183 0.000 2.387 72 S HA -0.270 4.200 4.470 0.000 0.000 0.230 72 S C 1.738 176.324 174.600 -0.024 0.000 1.035 72 S CA 1.619 59.814 58.200 -0.009 0.000 1.014 72 S CB -0.479 62.906 63.200 0.308 0.000 0.836 72 S HN 0.411 nan 8.310 nan 0.000 0.466 73 D N 1.155 121.562 120.400 0.013 0.000 2.084 73 D HA -0.053 4.587 4.640 0.000 0.000 0.194 73 D C 2.172 178.420 176.300 -0.087 0.000 0.990 73 D CA 1.507 55.458 54.000 -0.083 0.000 0.826 73 D CB -0.878 39.781 40.800 -0.234 0.000 0.971 73 D HN 0.350 nan 8.370 nan 0.000 0.453 74 G N 0.720 109.482 108.800 -0.063 0.000 2.442 74 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 74 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 74 G C 1.867 176.781 174.900 0.023 0.000 1.141 74 G CA 0.653 45.783 45.100 0.050 0.000 0.763 74 G HN 0.389 nan 8.290 nan 0.000 0.554 75 L N 0.413 121.593 121.223 -0.072 0.000 2.127 75 L HA -0.017 4.323 4.340 0.000 0.000 0.211 75 L C 3.007 179.819 176.870 -0.096 0.000 1.089 75 L CA 1.180 55.923 54.840 -0.162 0.000 0.757 75 L CB -0.092 41.722 42.059 -0.409 0.000 0.899 75 L HN 0.316 nan 8.230 nan 0.000 0.434 76 A N -2.197 120.620 122.820 -0.004 0.000 2.218 76 A HA -0.028 4.292 4.320 0.000 0.000 0.209 76 A C 0.185 177.629 177.584 -0.233 0.000 1.168 76 A CA 0.352 52.359 52.037 -0.050 0.000 0.804 76 A CB -0.421 18.594 19.000 0.025 0.000 0.834 76 A HN 0.599 nan 8.150 nan 0.000 0.482 77 H N -1.119 117.885 119.070 -0.110 0.000 2.716 77 H HA 0.354 4.910 4.556 -0.000 0.000 0.230 77 H C 0.761 176.037 175.328 -0.087 0.000 1.401 77 H CA -0.565 55.419 56.048 -0.106 0.000 1.168 77 H CB -0.321 29.355 29.762 -0.144 0.000 1.935 77 H HN 0.201 nan 8.280 nan 0.000 0.538 78 L N -0.367 120.853 121.223 -0.005 0.000 2.129 78 L HA -0.169 4.171 4.340 0.000 0.000 0.212 78 L C 1.403 178.256 176.870 -0.028 0.000 1.087 78 L CA 1.418 56.243 54.840 -0.026 0.000 0.757 78 L CB 0.045 42.067 42.059 -0.062 0.000 0.896 78 L HN 0.425 nan 8.230 nan 0.000 0.434 79 D N -0.508 119.875 120.400 -0.029 0.000 2.340 79 D HA -0.033 4.607 4.640 0.000 0.000 0.220 79 D C 0.393 176.680 176.300 -0.021 0.000 1.039 79 D CA 0.482 54.464 54.000 -0.030 0.000 0.866 79 D CB 0.110 40.889 40.800 -0.035 0.000 0.913 79 D HN 0.233 nan 8.370 nan 0.000 0.523 80 N N 0.514 119.211 118.700 -0.004 0.000 2.673 80 N HA 0.085 4.825 4.740 0.000 0.000 0.265 80 N C 0.738 176.234 175.510 -0.024 0.000 1.709 80 N CA -0.062 52.979 53.050 -0.016 0.000 0.792 80 N CB 0.125 38.606 38.487 -0.010 0.000 1.286 80 N HN -0.134 nan 8.380 nan 0.000 0.506 81 L N 0.039 121.267 121.223 0.009 0.000 2.072 81 L HA 0.024 4.364 4.340 0.000 0.000 0.205 81 L C 2.419 179.359 176.870 0.116 0.000 1.079 81 L CA 0.717 55.629 54.840 0.120 0.000 0.752 81 L CB -0.317 41.820 42.059 0.130 0.000 0.906 81 L HN 0.389 nan 8.230 nan 0.000 0.436 82 K N 0.796 121.178 120.400 -0.030 0.000 2.059 82 K HA -0.213 4.107 4.320 0.000 0.000 0.212 82 K C 1.975 178.519 176.600 -0.094 0.000 1.050 82 K CA 1.924 58.133 56.287 -0.130 0.000 0.927 82 K CB -0.341 31.985 32.500 -0.291 0.000 0.714 82 K HN 0.379 nan 8.250 nan 0.000 0.447 83 G N -0.250 108.488 108.800 -0.104 0.000 2.394 83 G HA2 -0.177 3.783 3.960 0.000 0.000 0.214 83 G HA3 -0.177 3.783 3.960 0.000 0.000 0.214 83 G C 1.418 176.202 174.900 -0.193 0.000 1.176 83 G CA 1.125 46.154 45.100 -0.117 0.000 0.786 83 G HN 0.342 nan 8.290 nan 0.000 0.533 84 T N 1.092 115.461 114.554 -0.309 0.000 2.721 84 T HA -0.138 4.212 4.350 0.000 0.000 0.268 84 T C 1.398 175.656 174.700 -0.736 0.000 1.038 84 T CA 1.135 62.863 62.100 -0.619 0.000 1.145 84 T CB -0.319 68.016 68.868 -0.887 0.000 0.858 84 T HN 0.301 nan 8.240 nan 0.000 0.459 85 F N 0.177 120.008 119.950 -0.198 0.000 2.684 85 F HA 0.574 5.101 4.527 -0.000 0.000 0.298 85 F C 1.828 177.527 175.800 -0.169 0.000 1.120 85 F CA -0.626 57.250 58.000 -0.208 0.000 1.332 85 F CB -0.378 38.459 39.000 -0.271 0.000 0.986 85 F HN 0.049 nan 8.300 nan 0.000 0.524 86 A N 0.381 123.179 122.820 -0.037 0.000 1.865 86 A HA -0.203 4.117 4.320 0.000 0.000 0.217 86 A C 2.281 179.852 177.584 -0.022 0.000 1.191 86 A CA 2.638 54.660 52.037 -0.024 0.000 0.623 86 A CB -1.109 17.868 19.000 -0.039 0.000 0.826 86 A HN 0.350 nan 8.150 nan 0.000 0.444 87 T N 0.307 114.843 114.554 -0.030 0.000 2.857 87 T HA 0.005 4.355 4.350 0.000 0.000 0.266 87 T C 1.773 176.486 174.700 0.022 0.000 1.048 87 T CA 1.261 63.354 62.100 -0.012 0.000 1.139 87 T CB -0.347 68.511 68.868 -0.017 0.000 0.874 87 T HN 0.336 nan 8.240 nan 0.000 0.455 88 L N 1.018 122.262 121.223 0.035 0.000 2.141 88 L HA -0.048 4.292 4.340 0.000 0.000 0.209 88 L C 2.909 179.814 176.870 0.058 0.000 1.094 88 L CA 0.845 55.742 54.840 0.094 0.000 0.763 88 L CB -0.561 41.513 42.059 0.024 0.000 0.908 88 L HN 0.295 nan 8.230 nan 0.000 0.437 89 S N -0.427 115.243 115.700 -0.050 0.000 2.368 89 S HA -0.156 4.314 4.470 0.000 0.000 0.224 89 S C 1.919 176.463 174.600 -0.094 0.000 1.029 89 S CA 1.017 59.142 58.200 -0.126 0.000 0.988 89 S CB -0.028 63.098 63.200 -0.123 0.000 0.838 89 S HN 0.354 nan 8.310 nan 0.000 0.462 90 E N 0.985 121.150 120.200 -0.059 0.000 2.077 90 E HA -0.132 4.218 4.350 0.000 0.000 0.193 90 E C 2.114 178.679 176.600 -0.058 0.000 0.989 90 E CA 1.033 57.389 56.400 -0.074 0.000 0.800 90 E CB -0.618 29.053 29.700 -0.048 0.000 0.746 90 E HN 0.497 nan 8.360 nan 0.000 0.452 91 L N 0.942 122.173 121.223 0.013 0.000 1.994 91 L HA -0.180 4.160 4.340 0.000 0.000 0.208 91 L C 1.929 178.788 176.870 -0.019 0.000 1.071 91 L CA 2.075 56.919 54.840 0.007 0.000 0.745 91 L CB -0.836 41.262 42.059 0.064 0.000 0.892 91 L HN 0.072 nan 8.230 nan 0.000 0.431 92 H N -2.033 117.039 119.070 0.004 0.000 2.512 92 H HA 0.071 4.627 4.556 -0.000 0.000 0.279 92 H C 2.077 177.485 175.328 0.134 0.000 0.999 92 H CA 1.297 57.428 56.048 0.138 0.000 1.283 92 H CB -0.250 29.639 29.762 0.211 0.000 1.421 92 H HN 0.391 nan 8.280 nan 0.000 0.554 93 C N -0.593 118.698 119.300 -0.014 0.000 2.480 93 C HA 0.069 4.529 4.460 0.000 0.000 0.304 93 C C 2.003 176.805 174.990 -0.314 0.000 1.399 93 C CA 0.165 58.952 59.018 -0.385 0.000 1.900 93 C CB 0.193 27.269 27.740 -1.106 0.000 2.194 93 C HN 0.495 nan 8.230 nan 0.000 0.550 94 D N 0.768 120.997 120.400 -0.285 0.000 2.213 94 D HA -0.031 4.609 4.640 0.000 0.000 0.205 94 D C 2.127 178.186 176.300 -0.402 0.000 0.961 94 D CA 1.111 54.962 54.000 -0.248 0.000 0.853 94 D CB -0.076 40.643 40.800 -0.135 0.000 0.967 94 D HN 0.245 nan 8.370 nan 0.000 0.496 95 K N -0.167 120.042 120.400 -0.318 0.000 2.190 95 K HA 0.252 4.572 4.320 0.000 0.000 0.202 95 K C 1.843 178.273 176.600 -0.283 0.000 1.045 95 K CA 0.409 56.536 56.287 -0.267 0.000 0.976 95 K CB 0.027 32.446 32.500 -0.135 0.000 0.849 95 K HN 0.033 nan 8.250 nan 0.000 0.468 96 L N -0.406 120.694 121.223 -0.205 0.000 2.307 96 L HA 0.090 4.430 4.340 0.000 0.000 0.211 96 L C -0.189 176.716 176.870 0.059 0.000 1.099 96 L CA 0.145 54.934 54.840 -0.084 0.000 0.816 96 L CB -0.284 41.764 42.059 -0.020 0.000 0.952 96 L HN 0.362 nan 8.230 nan 0.000 0.455 97 H N -0.391 118.796 119.070 0.195 0.000 2.819 97 H HA -0.092 4.465 4.556 0.000 0.000 0.323 97 H C -0.485 175.069 175.328 0.378 0.000 1.243 97 H CA 0.058 56.273 56.048 0.279 0.000 1.163 97 H CB -1.953 27.895 29.762 0.142 0.000 1.493 97 H HN 0.028 nan 8.280 nan 0.000 0.434 98 V N 1.169 121.431 119.914 0.580 0.000 2.432 98 V HA 0.046 4.167 4.120 0.000 0.000 0.275 98 V C 1.063 177.311 176.094 0.256 0.000 1.043 98 V CA -0.416 62.202 62.300 0.529 0.000 0.925 98 V CB 1.664 33.772 31.823 0.474 0.000 0.985 98 V HN 0.361 nan 8.190 nan 0.000 0.466 99 D N 7.524 127.961 120.400 0.061 0.000 2.455 99 D HA 0.086 4.726 4.640 0.000 0.000 0.241 99 D C -0.995 175.133 176.300 -0.287 0.000 1.138 99 D CA -1.192 52.749 54.000 -0.098 0.000 0.877 99 D CB 1.303 42.026 40.800 -0.128 0.000 1.187 99 D HN 0.305 nan 8.370 nan 0.000 0.451 100 P HA -0.178 nan 4.420 nan 0.000 0.225 100 P C 0.878 178.069 177.300 -0.182 0.000 1.148 100 P CA 0.732 63.781 63.100 -0.085 0.000 0.779 100 P CB 0.326 32.236 31.700 0.351 0.000 0.780 101 E N 0.972 121.071 120.200 -0.168 0.000 2.265 101 E HA -0.146 4.204 4.350 0.000 0.000 0.196 101 E C 1.483 177.990 176.600 -0.154 0.000 0.996 101 E CA 1.056 57.386 56.400 -0.117 0.000 0.832 101 E CB -0.827 28.802 29.700 -0.119 0.000 0.756 101 E HN 0.159 nan 8.360 nan 0.000 0.491 102 N N -0.498 118.019 118.700 -0.305 0.000 2.463 102 N HA -0.041 4.699 4.740 0.000 0.000 0.181 102 N C 0.681 176.074 175.510 -0.194 0.000 1.078 102 N CA 0.419 53.315 53.050 -0.256 0.000 0.902 102 N CB -0.081 38.239 38.487 -0.278 0.000 0.970 102 N HN 0.219 nan 8.380 nan 0.000 0.451 103 F N 1.320 121.307 119.950 0.061 0.000 2.270 103 F HA 0.165 4.692 4.527 -0.000 0.000 0.295 103 F C 2.467 178.298 175.800 0.053 0.000 1.087 103 F CA 0.237 58.268 58.000 0.051 0.000 1.365 103 F CB -0.574 38.431 39.000 0.009 0.000 1.056 103 F HN -0.023 nan 8.300 nan 0.000 0.506 104 R N 1.077 121.686 120.500 0.181 0.000 2.080 104 R HA -0.164 4.176 4.340 0.000 0.000 0.236 104 R C 2.135 178.484 176.300 0.083 0.000 1.137 104 R CA 1.655 57.826 56.100 0.118 0.000 0.943 104 R CB -0.694 29.648 30.300 0.069 0.000 0.846 104 R HN 0.295 nan 8.270 nan 0.000 0.431 105 L N 0.806 122.032 121.223 0.005 0.000 2.079 105 L HA -0.204 4.136 4.340 0.000 0.000 0.210 105 L C 2.489 179.396 176.870 0.062 0.000 1.081 105 L CA 0.645 55.450 54.840 -0.058 0.000 0.752 105 L CB -0.435 41.438 42.059 -0.309 0.000 0.896 105 L HN 0.278 nan 8.230 nan 0.000 0.433 106 L N -0.014 121.271 121.223 0.103 0.000 2.313 106 L HA 0.063 4.403 4.340 0.000 0.000 0.214 106 L C 2.210 179.168 176.870 0.148 0.000 1.119 106 L CA 1.559 56.480 54.840 0.135 0.000 0.809 106 L CB -0.741 41.438 42.059 0.200 0.000 0.933 106 L HN 0.068 nan 8.230 nan 0.000 0.449 107 G N -0.705 108.213 108.800 0.197 0.000 2.394 107 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 107 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 107 G C 1.425 176.408 174.900 0.139 0.000 1.165 107 G CA 0.476 45.709 45.100 0.221 0.000 0.784 107 G HN 0.413 nan 8.290 nan 0.000 0.535 108 N N 0.530 119.303 118.700 0.122 0.000 2.223 108 N HA -0.101 4.639 4.740 0.000 0.000 0.185 108 N C 2.309 177.860 175.510 0.069 0.000 1.016 108 N CA 1.084 54.197 53.050 0.105 0.000 0.863 108 N CB -0.107 38.445 38.487 0.108 0.000 0.983 108 N HN 0.191 nan 8.380 nan 0.000 0.429 109 V N 1.487 121.439 119.914 0.063 0.000 2.358 109 V HA -0.160 3.960 4.120 0.000 0.000 0.246 109 V C 2.397 178.446 176.094 -0.076 0.000 1.047 109 V CA 0.836 63.136 62.300 0.000 0.000 1.035 109 V CB -0.496 31.329 31.823 0.004 0.000 0.658 109 V HN 0.168 nan 8.190 nan 0.000 0.452 110 L N 0.342 121.519 121.223 -0.077 0.000 1.989 110 L HA -0.151 4.189 4.340 0.000 0.000 0.211 110 L C 2.431 179.205 176.870 -0.160 0.000 1.071 110 L CA 1.937 56.687 54.840 -0.149 0.000 0.749 110 L CB -0.725 41.226 42.059 -0.180 0.000 0.890 110 L HN 0.144 nan 8.230 nan 0.000 0.431 111 V N -0.974 118.900 119.914 -0.066 0.000 2.278 111 V HA -0.424 3.696 4.120 0.000 0.000 0.251 111 V C 2.675 178.635 176.094 -0.224 0.000 1.062 111 V CA 2.092 64.352 62.300 -0.068 0.000 1.038 111 V CB -1.060 30.832 31.823 0.115 0.000 0.646 111 V HN 0.664 nan 8.190 nan 0.000 0.447 112 C N -0.758 118.458 119.300 -0.139 0.000 2.422 112 C HA -0.086 4.374 4.460 0.000 0.000 0.279 112 C C 2.722 177.568 174.990 -0.241 0.000 1.305 112 C CA 0.799 59.722 59.018 -0.158 0.000 1.757 112 C CB -0.897 26.778 27.740 -0.109 0.000 1.962 112 C HN 0.474 nan 8.230 nan 0.000 0.499 113 V N 0.873 120.612 119.914 -0.292 0.000 2.453 113 V HA -0.167 3.953 4.120 0.000 0.000 0.247 113 V C 2.297 178.103 176.094 -0.480 0.000 1.048 113 V CA 1.620 63.687 62.300 -0.389 0.000 1.049 113 V CB -0.550 31.021 31.823 -0.420 0.000 0.672 113 V HN 0.548 nan 8.190 nan 0.000 0.457 114 L N 0.166 121.083 121.223 -0.510 0.000 2.141 114 L HA -0.092 4.248 4.340 0.000 0.000 0.209 114 L C 2.726 179.154 176.870 -0.736 0.000 1.094 114 L CA 1.400 55.904 54.840 -0.559 0.000 0.763 114 L CB -0.849 40.809 42.059 -0.669 0.000 0.908 114 L HN 0.364 nan 8.230 nan 0.000 0.437 115 A N -0.935 121.358 122.820 -0.879 0.000 1.930 115 A HA -0.251 4.069 4.320 0.000 0.000 0.217 115 A C 2.265 179.758 177.584 -0.151 0.000 1.175 115 A CA 1.386 53.097 52.037 -0.543 0.000 0.627 115 A CB -0.863 17.974 19.000 -0.272 0.000 0.815 115 A HN 0.460 nan 8.150 nan 0.000 0.443 116 H N -1.270 117.658 119.070 -0.236 0.000 2.357 116 H HA -0.124 4.432 4.556 0.000 0.000 0.301 116 H C 1.833 177.135 175.328 -0.044 0.000 1.082 116 H CA 1.877 57.856 56.048 -0.114 0.000 1.342 116 H CB -0.111 29.578 29.762 -0.121 0.000 1.389 116 H HN 0.755 nan 8.280 nan 0.000 0.511 117 H N -1.747 117.135 119.070 -0.313 0.000 2.502 117 H HA -0.047 4.509 4.556 0.000 0.000 0.283 117 H C 1.191 176.089 175.328 -0.718 0.000 1.015 117 H CA 0.624 56.337 56.048 -0.559 0.000 1.298 117 H CB 0.320 29.653 29.762 -0.715 0.000 1.411 117 H HN 0.318 nan 8.280 nan 0.000 0.556 118 F N -0.476 119.478 119.950 0.007 0.000 2.717 118 F HA 0.187 4.714 4.527 -0.000 0.000 0.297 118 F C 1.861 177.691 175.800 0.051 0.000 1.113 118 F CA 0.265 58.292 58.000 0.045 0.000 1.319 118 F CB 0.837 39.914 39.000 0.129 0.000 1.097 118 F HN 0.211 nan 8.300 nan 0.000 0.595 119 G N 1.352 110.236 108.800 0.139 0.000 2.596 119 G HA2 -0.517 3.443 3.960 0.000 0.000 0.304 119 G HA3 -0.517 3.443 3.960 0.000 0.000 0.304 119 G C 1.055 176.062 174.900 0.179 0.000 1.189 119 G CA 0.886 46.048 45.100 0.104 0.000 0.986 119 G HN 0.244 nan 8.290 nan 0.000 0.548 120 K N 0.991 121.472 120.400 0.135 0.000 2.147 120 K HA 0.015 4.335 4.320 0.000 0.000 0.205 120 K C 2.271 178.963 176.600 0.153 0.000 1.049 120 K CA 2.293 58.656 56.287 0.127 0.000 0.936 120 K CB -0.393 32.156 32.500 0.082 0.000 0.722 120 K HN 0.583 nan 8.250 nan 0.000 0.446 121 E N -1.168 119.144 120.200 0.187 0.000 2.463 121 E HA -0.146 4.204 4.350 0.000 0.000 0.201 121 E C -0.524 176.195 176.600 0.198 0.000 1.045 121 E CA 0.170 56.672 56.400 0.170 0.000 0.872 121 E CB -0.031 29.787 29.700 0.196 0.000 0.797 121 E HN 0.254 nan 8.360 nan 0.000 0.538 122 F N 1.854 121.870 119.950 0.111 0.000 2.578 122 F HA 0.134 4.661 4.527 -0.000 0.000 0.314 122 F C 0.185 176.038 175.800 0.088 0.000 1.225 122 F CA -0.610 57.452 58.000 0.104 0.000 1.215 122 F CB -0.088 39.003 39.000 0.152 0.000 1.448 122 F HN -0.219 nan 8.300 nan 0.000 0.548 123 T N 0.844 115.363 114.554 -0.058 0.000 2.855 123 T HA 0.096 4.446 4.350 0.000 0.000 0.322 123 T C -1.568 173.057 174.700 -0.125 0.000 1.088 123 T CA -1.139 60.930 62.100 -0.052 0.000 1.104 123 T CB 0.975 69.821 68.868 -0.037 0.000 0.996 123 T HN 0.201 nan 8.240 nan 0.000 0.549 124 P HA -0.019 nan 4.420 nan 0.000 0.217 124 P C -1.550 175.707 177.300 -0.071 0.000 1.148 124 P CA 0.993 64.070 63.100 -0.040 0.000 0.828 124 P CB -0.876 30.825 31.700 0.001 0.000 0.783 125 P HA -0.066 nan 4.420 nan 0.000 0.217 125 P C 1.462 178.697 177.300 -0.107 0.000 1.154 125 P CA 0.980 64.039 63.100 -0.068 0.000 0.841 125 P CB -0.366 31.304 31.700 -0.050 0.000 0.788 126 V N -0.018 119.792 119.914 -0.173 0.000 2.490 126 V HA -0.246 3.874 4.120 0.000 0.000 0.250 126 V C 2.575 178.506 176.094 -0.271 0.000 1.061 126 V CA 1.673 63.847 62.300 -0.210 0.000 1.064 126 V CB -1.293 30.375 31.823 -0.258 0.000 0.670 126 V HN 0.202 nan 8.190 nan 0.000 0.461 127 Q N 0.211 119.750 119.800 -0.434 0.000 2.083 127 Q HA -0.156 4.184 4.340 0.000 0.000 0.198 127 Q C 2.305 178.315 176.000 0.017 0.000 0.969 127 Q CA 1.715 57.351 55.803 -0.280 0.000 0.838 127 Q CB -0.190 28.468 28.738 -0.133 0.000 0.900 127 Q HN 0.627 nan 8.270 nan 0.000 0.436 128 A N 0.584 123.399 122.820 -0.008 0.000 1.969 128 A HA -0.059 4.261 4.320 0.000 0.000 0.218 128 A C 2.188 179.797 177.584 0.042 0.000 1.169 128 A CA 1.469 53.527 52.037 0.035 0.000 0.635 128 A CB -0.615 18.395 19.000 0.016 0.000 0.810 128 A HN 0.511 nan 8.150 nan 0.000 0.445 129 A N -1.557 121.264 122.820 0.003 0.000 1.898 129 A HA -0.025 4.295 4.320 0.000 0.000 0.216 129 A C 2.063 179.630 177.584 -0.029 0.000 1.181 129 A CA 1.429 53.439 52.037 -0.044 0.000 0.620 129 A CB -0.678 18.246 19.000 -0.125 0.000 0.819 129 A HN 0.546 nan 8.150 nan 0.000 0.442 130 Y N 0.074 120.398 120.300 0.040 0.000 2.337 130 Y HA -0.135 4.415 4.550 -0.000 0.000 0.293 130 Y C 2.808 178.787 175.900 0.131 0.000 1.123 130 Y CA 1.414 59.589 58.100 0.125 0.000 1.201 130 Y CB -0.070 38.535 38.460 0.242 0.000 1.011 130 Y HN 0.296 nan 8.280 nan 0.000 0.545 131 Q N 0.717 120.677 119.800 0.266 0.000 2.045 131 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 131 Q C 2.086 178.168 176.000 0.137 0.000 0.991 131 Q CA 1.638 57.557 55.803 0.194 0.000 0.851 131 Q CB -0.411 28.416 28.738 0.149 0.000 0.911 131 Q HN 0.487 nan 8.270 nan 0.000 0.418 132 K N 0.031 120.488 120.400 0.095 0.000 2.059 132 K HA -0.167 4.153 4.320 0.000 0.000 0.212 132 K C 2.219 178.828 176.600 0.014 0.000 1.050 132 K CA 1.837 58.149 56.287 0.042 0.000 0.927 132 K CB -0.323 32.190 32.500 0.021 0.000 0.714 132 K HN 0.061 nan 8.250 nan 0.000 0.447 133 V N 1.279 121.217 119.914 0.040 0.000 2.255 133 V HA -0.251 3.869 4.120 0.000 0.000 0.247 133 V C 2.442 178.580 176.094 0.074 0.000 1.051 133 V CA 2.076 64.400 62.300 0.040 0.000 1.018 133 V CB -1.071 30.798 31.823 0.076 0.000 0.641 133 V HN 0.216 nan 8.190 nan 0.000 0.445 134 V N -0.250 119.766 119.914 0.170 0.000 2.427 134 V HA -0.084 4.036 4.120 0.000 0.000 0.248 134 V C 2.638 178.774 176.094 0.069 0.000 1.051 134 V CA 1.691 64.102 62.300 0.185 0.000 1.048 134 V CB -1.595 30.387 31.823 0.266 0.000 0.666 134 V HN 0.421 nan 8.190 nan 0.000 0.456 135 A N 1.630 124.488 122.820 0.064 0.000 1.908 135 A HA 0.003 4.323 4.320 0.000 0.000 0.218 135 A C 2.413 179.982 177.584 -0.024 0.000 1.181 135 A CA 2.144 54.203 52.037 0.036 0.000 0.627 135 A CB -1.526 17.503 19.000 0.048 0.000 0.818 135 A HN 0.661 nan 8.150 nan 0.000 0.445 136 G N -0.372 108.391 108.800 -0.061 0.000 2.446 136 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 136 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 136 G C 1.514 176.297 174.900 -0.195 0.000 1.168 136 G CA 1.518 46.552 45.100 -0.109 0.000 0.771 136 G HN 0.389 nan 8.290 nan 0.000 0.551 137 V N 1.563 121.298 119.914 -0.299 0.000 2.343 137 V HA -0.094 4.026 4.120 0.000 0.000 0.247 137 V C 3.294 179.032 176.094 -0.593 0.000 1.051 137 V CA 1.937 63.831 62.300 -0.675 0.000 1.036 137 V CB -1.073 30.230 31.823 -0.865 0.000 0.654 137 V HN 0.462 nan 8.190 nan 0.000 0.451 138 A N 0.310 122.960 122.820 -0.283 0.000 1.972 138 A HA -0.237 4.083 4.320 0.000 0.000 0.219 138 A C 2.232 179.762 177.584 -0.091 0.000 1.169 138 A CA 1.924 53.887 52.037 -0.124 0.000 0.635 138 A CB -0.715 18.333 19.000 0.080 0.000 0.810 138 A HN 0.601 nan 8.150 nan 0.000 0.446 139 N N 0.247 118.899 118.700 -0.079 0.000 2.250 139 N HA -0.038 4.702 4.740 0.000 0.000 0.181 139 N C 1.830 177.288 175.510 -0.086 0.000 1.017 139 N CA 1.157 54.215 53.050 0.013 0.000 0.866 139 N CB -0.141 38.382 38.487 0.060 0.000 0.985 139 N HN 0.340 nan 8.380 nan 0.000 0.429 140 A N 0.726 123.426 122.820 -0.201 0.000 2.014 140 A HA 0.001 4.321 4.320 0.000 0.000 0.218 140 A C 2.102 179.536 177.584 -0.250 0.000 1.163 140 A CA 0.598 52.516 52.037 -0.198 0.000 0.652 140 A CB -0.332 18.587 19.000 -0.135 0.000 0.808 140 A HN 0.255 nan 8.150 nan 0.000 0.449 141 L N -1.021 119.937 121.223 -0.442 0.000 2.240 141 L HA 0.064 4.404 4.340 0.000 0.000 0.211 141 L C 2.511 179.119 176.870 -0.437 0.000 1.106 141 L CA 1.469 55.971 54.840 -0.563 0.000 0.793 141 L CB -0.239 41.209 42.059 -1.017 0.000 0.927 141 L HN 0.348 nan 8.230 nan 0.000 0.446 142 A N -2.604 120.057 122.820 -0.266 0.000 2.307 142 A HA -0.058 4.262 4.320 0.000 0.000 0.218 142 A C 1.797 179.101 177.584 -0.468 0.000 1.228 142 A CA 0.103 52.068 52.037 -0.121 0.000 0.857 142 A CB -0.793 18.299 19.000 0.154 0.000 0.897 142 A HN 0.417 nan 8.150 nan 0.000 0.495 143 H N 0.800 119.577 119.070 -0.487 0.000 2.390 143 H HA -0.080 4.476 4.556 0.000 0.000 0.298 143 H C 1.448 176.626 175.328 -0.250 0.000 1.106 143 H CA 1.797 57.602 56.048 -0.404 0.000 1.297 143 H CB 0.228 29.876 29.762 -0.190 0.000 1.375 143 H HN 0.151 nan 8.280 nan 0.000 0.509 144 K N -0.133 120.106 120.400 -0.269 0.000 2.574 144 K HA -0.070 4.250 4.320 0.000 0.000 0.193 144 K C 0.654 177.130 176.600 -0.206 0.000 1.035 144 K CA 0.485 56.608 56.287 -0.274 0.000 0.982 144 K CB -0.141 32.186 32.500 -0.289 0.000 0.795 144 K HN 0.476 nan 8.250 nan 0.000 0.491 145 Y N -0.841 119.421 120.300 -0.063 0.000 2.449 145 Y HA 0.158 4.708 4.550 0.000 0.000 0.254 145 Y C 0.748 176.782 175.900 0.223 0.000 1.140 145 Y CA -0.509 57.644 58.100 0.089 0.000 1.272 145 Y CB 0.163 38.723 38.460 0.166 0.000 1.114 145 Y HN 0.111 nan 8.280 nan 0.000 0.525 146 H N 0.000 119.118 119.070 0.080 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.058 56.048 0.017 0.000 1.023 146 H CB 0.000 29.783 29.762 0.035 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496