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 3h0g_1_H DATA FIRST_RESID 2 DATA SEQUENCE SESVLLDEIF TVTSVDKQKY QRVSRITAVS GQNDMNLTLD INSQIYPLEK DATA SEQUENCE DATFSLQITS NLNSPDLKEA ADYIMYGKVY RVEEAKDEKV SVYVSFGGLL DATA SEQUENCE MAIEGSHRKL YRLSLDHVYL LLRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.582 174.600 -0.030 0.000 1.055 2 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 3 E N 1.755 121.932 120.200 -0.039 0.000 2.168 3 E HA 0.188 4.543 4.350 0.009 0.000 0.254 3 E C -0.473 176.086 176.600 -0.069 0.000 1.228 3 E CA 0.094 56.465 56.400 -0.048 0.000 0.956 3 E CB 0.051 29.722 29.700 -0.049 0.000 1.031 3 E HN 0.502 nan 8.360 nan 0.000 0.441 4 S N 4.294 119.961 115.700 -0.056 0.000 2.449 4 S HA 0.122 4.597 4.470 0.009 0.000 0.237 4 S C -0.226 174.341 174.600 -0.055 0.000 1.214 4 S CA -0.624 57.532 58.200 -0.073 0.000 1.226 4 S CB 0.372 63.558 63.200 -0.024 0.000 0.904 4 S HN 0.365 nan 8.310 nan 0.000 0.490 5 V N 2.153 122.027 119.914 -0.066 0.000 2.953 5 V HA -0.048 4.078 4.120 0.009 0.000 0.304 5 V C 1.039 177.121 176.094 -0.020 0.000 1.138 5 V CA 0.948 63.231 62.300 -0.029 0.000 1.266 5 V CB 0.166 31.965 31.823 -0.040 0.000 0.923 5 V HN 0.617 nan 8.190 nan 0.000 0.505 6 L N 3.898 125.154 121.223 0.055 0.000 3.174 6 L HA 0.462 4.808 4.340 0.009 0.000 0.283 6 L C -0.092 176.856 176.870 0.130 0.000 1.187 6 L CA 0.268 55.176 54.840 0.114 0.000 1.018 6 L CB 0.268 42.406 42.059 0.131 0.000 1.433 6 L HN 0.400 nan 8.230 nan 0.000 0.593 7 L N 0.313 121.599 121.223 0.106 0.000 2.505 7 L HA 0.416 4.762 4.340 0.009 0.000 0.266 7 L C -1.424 175.489 176.870 0.072 0.000 0.954 7 L CA -0.139 54.767 54.840 0.110 0.000 0.852 7 L CB 2.689 44.839 42.059 0.151 0.000 1.282 7 L HN -0.170 nan 8.230 nan 0.000 0.403 8 D N 2.251 122.673 120.400 0.038 0.000 3.078 8 D HA 0.203 4.848 4.640 0.009 0.000 0.363 8 D C -0.692 175.571 176.300 -0.062 0.000 1.391 8 D CA -0.007 53.994 54.000 0.002 0.000 0.754 8 D CB 0.695 41.500 40.800 0.007 0.000 1.238 8 D HN 0.432 nan 8.370 nan 0.000 0.500 9 E N 0.499 120.612 120.200 -0.145 0.000 2.238 9 E HA 0.410 4.766 4.350 0.009 0.000 0.267 9 E C 0.235 176.479 176.600 -0.595 0.000 0.887 9 E CA -1.097 55.097 56.400 -0.343 0.000 0.769 9 E CB 2.619 32.087 29.700 -0.387 0.000 1.187 9 E HN 0.295 nan 8.360 nan 0.000 0.416 10 I N -0.683 119.593 120.570 -0.489 0.000 2.474 10 I HA 0.441 4.616 4.170 0.009 0.000 0.287 10 I C -0.705 175.072 176.117 -0.568 0.000 1.048 10 I CA -0.153 60.913 61.300 -0.390 0.000 1.383 10 I CB 0.205 38.084 38.000 -0.202 0.000 1.412 10 I HN 0.346 nan 8.210 nan 0.000 0.531 11 F N 2.652 122.608 119.950 0.009 0.000 2.679 11 F HA 0.743 5.275 4.527 0.009 0.000 0.341 11 F C 0.440 176.232 175.800 -0.012 0.000 1.095 11 F CA -0.800 57.199 58.000 -0.001 0.000 1.004 11 F CB 2.222 41.226 39.000 0.007 0.000 1.388 11 F HN 0.569 nan 8.300 nan 0.000 0.505 12 T N 0.079 114.767 114.554 0.223 0.000 2.868 12 T HA 0.576 4.932 4.350 0.009 0.000 0.306 12 T C -1.908 172.827 174.700 0.058 0.000 1.224 12 T CA -0.545 61.612 62.100 0.095 0.000 1.012 12 T CB 1.471 70.366 68.868 0.046 0.000 1.221 12 T HN 0.316 nan 8.240 nan 0.000 0.499 13 V N 3.232 123.161 119.914 0.025 0.000 2.439 13 V HA 0.511 4.636 4.120 0.009 0.000 0.282 13 V C 1.343 177.434 176.094 -0.005 0.000 1.039 13 V CA 0.013 62.313 62.300 -0.001 0.000 0.913 13 V CB 1.238 33.052 31.823 -0.015 0.000 0.983 13 V HN 1.115 nan 8.190 nan 0.000 0.460 14 T N 1.282 115.829 114.554 -0.012 0.000 2.959 14 T HA 0.210 4.566 4.350 0.009 0.000 0.254 14 T C 0.434 175.125 174.700 -0.015 0.000 1.003 14 T CA 0.625 62.719 62.100 -0.011 0.000 0.950 14 T CB 0.131 68.994 68.868 -0.008 0.000 1.090 14 T HN 0.846 nan 8.240 nan 0.000 0.503 15 S N -0.026 115.661 115.700 -0.022 0.000 2.537 15 S HA 0.718 5.194 4.470 0.009 0.000 0.271 15 S C -1.597 172.985 174.600 -0.030 0.000 1.148 15 S CA -0.733 57.453 58.200 -0.022 0.000 0.868 15 S CB 2.021 65.208 63.200 -0.020 0.000 1.115 15 S HN 0.142 nan 8.310 nan 0.000 0.461 16 V N 1.733 121.631 119.914 -0.027 0.000 2.655 16 V HA 0.569 4.695 4.120 0.009 0.000 0.301 16 V C -1.797 174.282 176.094 -0.027 0.000 1.082 16 V CA -0.627 61.653 62.300 -0.033 0.000 0.899 16 V CB 1.895 33.697 31.823 -0.035 0.000 1.014 16 V HN 0.998 nan 8.190 nan 0.000 0.429 17 D N 4.999 125.378 120.400 -0.035 0.000 2.757 17 D HA 0.489 5.135 4.640 0.009 0.000 0.249 17 D C -0.220 176.052 176.300 -0.047 0.000 1.168 17 D CA -0.540 53.444 54.000 -0.027 0.000 0.870 17 D CB 1.951 42.735 40.800 -0.026 0.000 1.411 17 D HN 0.390 nan 8.370 nan 0.000 0.525 18 K N 1.430 121.821 120.400 -0.014 0.000 3.181 18 K HA -0.205 4.121 4.320 0.009 0.000 0.269 18 K C -0.708 175.920 176.600 0.046 0.000 1.097 18 K CA 0.521 56.824 56.287 0.026 0.000 0.783 18 K CB -1.555 30.952 32.500 0.011 0.000 1.267 18 K HN 0.669 nan 8.250 nan 0.000 0.484 19 Q N 0.636 120.487 119.800 0.086 0.000 2.771 19 Q HA 0.228 4.574 4.340 0.009 0.000 0.247 19 Q C -0.197 175.946 176.000 0.239 0.000 0.986 19 Q CA -0.501 55.374 55.803 0.121 0.000 0.713 19 Q CB 1.007 29.799 28.738 0.090 0.000 1.241 19 Q HN 0.150 nan 8.270 nan 0.000 0.488 20 K N 0.037 120.528 120.400 0.152 0.000 3.104 20 K HA -0.246 4.079 4.320 0.009 0.000 0.285 20 K C -0.939 175.717 176.600 0.094 0.000 1.136 20 K CA 1.128 57.476 56.287 0.102 0.000 0.842 20 K CB -1.103 31.430 32.500 0.054 0.000 1.217 20 K HN 0.406 nan 8.250 nan 0.000 0.467 21 Y N 0.775 121.082 120.300 0.012 0.000 2.360 21 Y HA 0.168 4.723 4.550 0.009 0.000 0.337 21 Y C 1.737 177.647 175.900 0.017 0.000 1.039 21 Y CA -0.740 57.369 58.100 0.016 0.000 1.109 21 Y CB 1.418 39.890 38.460 0.020 0.000 1.201 21 Y HN -0.041 nan 8.280 nan 0.000 0.458 22 Q N 1.531 121.411 119.800 0.133 0.000 1.946 22 Q HA -0.027 4.319 4.340 0.009 0.000 0.199 22 Q C 0.336 176.403 176.000 0.111 0.000 0.979 22 Q CA 1.092 56.950 55.803 0.092 0.000 0.834 22 Q CB 0.110 28.879 28.738 0.052 0.000 0.899 22 Q HN 0.569 nan 8.270 nan 0.000 0.431 23 R N -0.527 120.047 120.500 0.124 0.000 2.531 23 R HA 0.392 4.737 4.340 0.009 0.000 0.260 23 R C -0.497 175.890 176.300 0.145 0.000 1.144 23 R CA -0.468 55.703 56.100 0.119 0.000 1.171 23 R CB 0.391 30.756 30.300 0.107 0.000 1.199 23 R HN -0.021 nan 8.270 nan 0.000 0.594 24 V N -0.166 119.814 119.914 0.109 0.000 3.627 24 V HA -0.157 3.968 4.120 0.009 0.000 0.518 24 V C -1.250 174.842 176.094 -0.004 0.000 0.682 24 V CA 1.166 63.504 62.300 0.063 0.000 2.073 24 V CB -0.633 31.228 31.823 0.062 0.000 2.489 24 V HN 1.007 nan 8.190 nan 0.000 0.513 25 S N 4.035 119.708 115.700 -0.046 0.000 2.582 25 S HA 0.552 5.027 4.470 0.009 0.000 0.287 25 S C -0.897 173.653 174.600 -0.083 0.000 1.146 25 S CA -0.795 57.359 58.200 -0.076 0.000 0.941 25 S CB 1.706 64.882 63.200 -0.040 0.000 1.115 25 S HN 1.117 nan 8.310 nan 0.000 0.458 26 R N 3.392 123.830 120.500 -0.102 0.000 2.340 26 R HA 0.597 4.942 4.340 0.009 0.000 0.300 26 R C -0.037 176.221 176.300 -0.070 0.000 1.069 26 R CA -0.484 55.567 56.100 -0.082 0.000 0.984 26 R CB 0.199 30.448 30.300 -0.086 0.000 1.003 26 R HN 0.835 nan 8.270 nan 0.000 0.459 27 I N 0.070 120.598 120.570 -0.070 0.000 3.133 27 I HA 0.631 4.807 4.170 0.009 0.000 0.311 27 I C -0.568 175.505 176.117 -0.072 0.000 1.072 27 I CA -1.045 60.213 61.300 -0.069 0.000 1.015 27 I CB 2.287 40.241 38.000 -0.078 0.000 1.233 27 I HN 0.646 nan 8.210 nan 0.000 0.473 28 T N -0.933 113.581 114.554 -0.067 0.000 2.893 28 T HA 0.778 5.134 4.350 0.009 0.000 0.293 28 T C -0.109 174.547 174.700 -0.074 0.000 1.027 28 T CA -0.140 61.914 62.100 -0.076 0.000 0.988 28 T CB 2.108 70.943 68.868 -0.054 0.000 1.043 28 T HN 0.913 nan 8.240 nan 0.000 0.461 29 A N 2.645 125.397 122.820 -0.115 0.000 2.453 29 A HA 0.770 5.095 4.320 0.009 0.000 0.225 29 A C 0.496 178.089 177.584 0.015 0.000 2.127 29 A CA 0.403 52.389 52.037 -0.085 0.000 0.864 29 A CB -0.660 18.110 19.000 -0.383 0.000 1.440 29 A HN 1.826 nan 8.150 nan 0.000 0.566 30 V N -0.044 119.877 119.914 0.011 0.000 3.548 30 V HA -0.028 4.097 4.120 0.009 0.000 0.496 30 V C -0.071 176.119 176.094 0.160 0.000 0.682 30 V CA 0.631 62.972 62.300 0.069 0.000 2.033 30 V CB -2.137 29.704 31.823 0.030 0.000 2.463 30 V HN 1.098 nan 8.190 nan 0.000 0.506 31 S N 2.651 118.478 115.700 0.211 0.000 2.776 31 S HA 0.945 5.421 4.470 0.009 0.000 0.292 31 S C 0.636 175.287 174.600 0.085 0.000 1.187 31 S CA 0.538 58.833 58.200 0.157 0.000 0.834 31 S CB 1.903 65.213 63.200 0.183 0.000 1.199 31 S HN 2.804 nan 8.310 nan 0.000 0.514 32 G N 1.773 110.588 108.800 0.025 0.000 2.594 32 G HA2 -0.223 3.743 3.960 0.009 0.000 0.297 32 G HA3 -0.223 3.743 3.960 0.009 0.000 0.297 32 G C -0.482 174.429 174.900 0.017 0.000 1.273 32 G CA 0.477 45.583 45.100 0.010 0.000 0.974 32 G HN 0.733 nan 8.290 nan 0.000 0.552 33 Q N 2.127 121.937 119.800 0.016 0.000 2.945 33 Q HA 0.152 4.497 4.340 0.009 0.000 0.323 33 Q C 1.286 177.295 176.000 0.016 0.000 1.188 33 Q CA 0.595 56.406 55.803 0.012 0.000 0.929 33 Q CB -0.569 28.174 28.738 0.008 0.000 1.531 33 Q HN 0.628 nan 8.270 nan 0.000 0.444 34 N N -0.108 118.605 118.700 0.021 0.000 2.886 34 N HA -0.221 4.524 4.740 0.009 0.000 0.223 34 N C -0.107 175.415 175.510 0.020 0.000 0.828 34 N CA 1.786 54.847 53.050 0.019 0.000 1.180 34 N CB -0.858 37.635 38.487 0.010 0.000 0.972 34 N HN 0.339 nan 8.380 nan 0.000 0.616 35 D N 0.179 120.591 120.400 0.020 0.000 2.638 35 D HA 0.308 4.954 4.640 0.009 0.000 0.245 35 D C 0.838 177.157 176.300 0.031 0.000 1.176 35 D CA -0.043 53.966 54.000 0.016 0.000 0.996 35 D CB -0.017 40.788 40.800 0.007 0.000 1.012 35 D HN 0.192 nan 8.370 nan 0.000 0.515 36 M N 0.396 120.025 119.600 0.049 0.000 2.412 36 M HA 0.083 4.569 4.480 0.009 0.000 0.183 36 M C -0.231 176.088 176.300 0.032 0.000 1.990 36 M CA -0.062 55.293 55.300 0.092 0.000 1.138 36 M CB -0.979 31.748 32.600 0.211 0.000 1.421 36 M HN 0.254 nan 8.290 nan 0.000 0.609 37 N N 2.506 121.216 118.700 0.016 0.000 4.114 37 N HA -0.178 4.568 4.740 0.009 0.000 0.322 37 N C -1.198 174.183 175.510 -0.215 0.000 1.975 37 N CA 0.516 53.514 53.050 -0.085 0.000 3.159 37 N CB -0.365 38.089 38.487 -0.056 0.000 0.253 37 N HN 0.532 nan 8.380 nan 0.000 0.903 38 L N 0.253 121.287 121.223 -0.314 0.000 2.518 38 L HA 0.838 5.184 4.340 0.009 0.000 0.257 38 L C -1.185 175.531 176.870 -0.257 0.000 0.980 38 L CA 0.115 54.723 54.840 -0.387 0.000 0.837 38 L CB 1.912 43.484 42.059 -0.811 0.000 1.410 38 L HN 1.214 nan 8.230 nan 0.000 0.410 39 T N 4.451 118.896 114.554 -0.182 0.000 3.395 39 T HA 0.612 4.967 4.350 0.009 0.000 0.330 39 T C -1.549 173.117 174.700 -0.057 0.000 1.076 39 T CA -0.426 61.609 62.100 -0.108 0.000 1.070 39 T CB 0.779 69.603 68.868 -0.072 0.000 1.119 39 T HN 0.894 nan 8.240 nan 0.000 0.462 40 L N 1.755 122.950 121.223 -0.046 0.000 2.466 40 L HA 0.853 5.198 4.340 0.009 0.000 0.258 40 L C -1.383 175.479 176.870 -0.013 0.000 0.973 40 L CA -1.021 53.821 54.840 0.004 0.000 0.826 40 L CB 2.154 44.238 42.059 0.042 0.000 1.372 40 L HN 0.344 nan 8.230 nan 0.000 0.409 41 D N 3.899 124.314 120.400 0.024 0.000 2.304 41 D HA 0.660 5.306 4.640 0.009 0.000 0.250 41 D C -0.267 176.046 176.300 0.023 0.000 1.107 41 D CA 0.566 54.568 54.000 0.003 0.000 0.885 41 D CB 1.789 42.602 40.800 0.023 0.000 1.192 41 D HN 0.743 nan 8.370 nan 0.000 0.436 42 I N -1.584 118.987 120.570 0.001 0.000 2.685 42 I HA 0.267 4.443 4.170 0.009 0.000 0.289 42 I C -0.474 175.702 176.117 0.098 0.000 1.292 42 I CA -1.125 60.195 61.300 0.034 0.000 1.050 42 I CB 1.796 39.663 38.000 -0.222 0.000 1.301 42 I HN -0.058 nan 8.210 nan 0.000 0.425 43 N N 4.128 122.964 118.700 0.226 0.000 2.068 43 N HA -0.117 4.629 4.740 0.009 0.000 0.290 43 N C 0.946 176.555 175.510 0.166 0.000 1.372 43 N CA 1.150 54.321 53.050 0.201 0.000 0.863 43 N CB 0.599 39.224 38.487 0.230 0.000 1.174 43 N HN 0.823 nan 8.380 nan 0.000 0.494 44 S N 1.915 117.674 115.700 0.098 0.000 2.671 44 S HA -0.010 4.466 4.470 0.009 0.000 0.220 44 S C 1.284 175.927 174.600 0.072 0.000 0.951 44 S CA -0.085 58.153 58.200 0.063 0.000 0.932 44 S CB 0.364 63.582 63.200 0.029 0.000 0.777 44 S HN 0.720 nan 8.310 nan 0.000 0.508 45 Q N 1.244 121.101 119.800 0.095 0.000 2.165 45 Q HA 0.128 4.474 4.340 0.009 0.000 0.197 45 Q C 1.955 178.011 176.000 0.094 0.000 0.952 45 Q CA 1.337 57.189 55.803 0.081 0.000 0.848 45 Q CB -0.097 28.686 28.738 0.076 0.000 0.931 45 Q HN 0.850 nan 8.270 nan 0.000 0.470 46 I N -3.381 117.269 120.570 0.134 0.000 2.927 46 I HA 0.118 4.293 4.170 0.009 0.000 0.268 46 I C 0.401 176.671 176.117 0.255 0.000 1.153 46 I CA 0.228 61.620 61.300 0.154 0.000 1.459 46 I CB 0.302 38.380 38.000 0.131 0.000 1.149 46 I HN -0.003 nan 8.210 nan 0.000 0.443 47 Y N 3.649 124.012 120.300 0.105 0.000 2.473 47 Y HA 0.573 5.128 4.550 0.009 0.000 0.345 47 Y C -2.723 173.203 175.900 0.044 0.000 0.932 47 Y CA -3.824 54.336 58.100 0.100 0.000 1.124 47 Y CB -0.139 38.453 38.460 0.220 0.000 1.162 47 Y HN 0.007 nan 8.280 nan 0.000 0.629 48 P HA 0.163 nan 4.420 nan 0.000 0.269 48 P C -0.881 176.254 177.300 -0.276 0.000 1.217 48 P CA 0.376 63.401 63.100 -0.124 0.000 0.783 48 P CB 0.945 32.613 31.700 -0.053 0.000 0.898 49 L N 1.399 122.495 121.223 -0.213 0.000 2.408 49 L HA 0.410 4.755 4.340 0.009 0.000 0.268 49 L C 0.450 177.256 176.870 -0.106 0.000 0.986 49 L CA -0.627 54.090 54.840 -0.205 0.000 0.820 49 L CB 2.201 44.123 42.059 -0.230 0.000 1.303 49 L HN 0.391 nan 8.230 nan 0.000 0.411 50 E N 1.613 121.768 120.200 -0.074 0.000 2.405 50 E HA 0.428 4.783 4.350 0.009 0.000 0.249 50 E C -0.781 175.802 176.600 -0.029 0.000 1.028 50 E CA -1.042 55.333 56.400 -0.042 0.000 0.897 50 E CB 1.503 31.187 29.700 -0.027 0.000 1.262 50 E HN 0.374 nan 8.360 nan 0.000 0.442 51 K N 0.986 121.375 120.400 -0.018 0.000 2.344 51 K HA -0.042 4.284 4.320 0.009 0.000 0.260 51 K C -0.657 175.939 176.600 -0.005 0.000 0.988 51 K CA 0.313 56.593 56.287 -0.012 0.000 0.909 51 K CB 0.044 32.538 32.500 -0.009 0.000 0.968 51 K HN 0.424 nan 8.250 nan 0.000 0.505 52 D N -0.055 120.343 120.400 -0.004 0.000 2.692 52 D HA -0.221 4.424 4.640 0.009 0.000 0.233 52 D C 0.443 176.745 176.300 0.004 0.000 1.172 52 D CA 1.132 55.129 54.000 -0.006 0.000 0.636 52 D CB -1.122 39.672 40.800 -0.011 0.000 1.028 52 D HN 0.638 nan 8.370 nan 0.000 0.419 53 A N -0.902 121.929 122.820 0.019 0.000 2.067 53 A HA 0.136 4.462 4.320 0.009 0.000 0.217 53 A C 1.556 179.202 177.584 0.103 0.000 1.156 53 A CA 1.768 53.840 52.037 0.059 0.000 0.683 53 A CB 0.110 19.128 19.000 0.030 0.000 0.808 53 A HN 0.548 nan 8.150 nan 0.000 0.455 54 T N -2.111 112.456 114.554 0.022 0.000 0.595 54 T HA -0.252 4.103 4.350 0.009 0.000 0.770 54 T C 0.012 174.754 174.700 0.069 0.000 0.990 54 T CA 1.373 63.434 62.100 -0.066 0.000 4.051 54 T CB -1.454 67.228 68.868 -0.311 0.000 2.290 54 T HN 1.545 nan 8.240 nan 0.000 0.399 55 F N -0.121 119.843 119.950 0.023 0.000 2.090 55 F HA -0.069 4.463 4.527 0.009 0.000 0.451 55 F C 1.159 176.985 175.800 0.043 0.000 1.213 55 F CA 0.712 58.730 58.000 0.030 0.000 1.457 55 F CB -1.789 37.239 39.000 0.047 0.000 2.319 55 F HN 0.980 nan 8.300 nan 0.000 0.728 56 S N 2.619 118.439 115.700 0.200 0.000 2.633 56 S HA 0.807 5.283 4.470 0.009 0.000 0.257 56 S C -0.247 174.446 174.600 0.156 0.000 1.265 56 S CA -0.087 58.171 58.200 0.097 0.000 0.980 56 S CB 1.793 65.001 63.200 0.015 0.000 1.017 56 S HN 1.328 nan 8.310 nan 0.000 0.577 57 L N -2.971 118.336 121.223 0.140 0.000 2.397 57 L HA 0.804 5.150 4.340 0.009 0.000 0.251 57 L C -0.803 176.149 176.870 0.137 0.000 1.064 57 L CA -0.823 54.117 54.840 0.168 0.000 0.859 57 L CB 0.919 43.119 42.059 0.235 0.000 1.468 57 L HN 0.832 nan 8.230 nan 0.000 0.411 58 Q N -0.408 119.475 119.800 0.140 0.000 2.693 58 Q HA 0.734 5.079 4.340 0.009 0.000 0.306 58 Q C -0.428 175.661 176.000 0.149 0.000 0.969 58 Q CA -0.360 55.515 55.803 0.121 0.000 0.757 58 Q CB 2.916 31.706 28.738 0.087 0.000 1.494 58 Q HN 0.848 nan 8.270 nan 0.000 0.459 59 I N -4.733 115.923 120.570 0.143 0.000 2.926 59 I HA 0.376 4.552 4.170 0.009 0.000 0.288 59 I C 0.740 176.957 176.117 0.167 0.000 0.901 59 I CA -0.064 61.344 61.300 0.181 0.000 2.327 59 I CB 0.425 38.537 38.000 0.187 0.000 1.697 59 I HN 0.737 nan 8.210 nan 0.000 0.450 60 T N 1.265 115.899 114.554 0.133 0.000 2.713 60 T HA -0.246 4.110 4.350 0.009 0.000 0.765 60 T C 0.457 175.248 174.700 0.153 0.000 1.011 60 T CA 2.456 64.617 62.100 0.102 0.000 4.029 60 T CB -1.384 67.516 68.868 0.053 0.000 2.320 60 T HN 1.452 nan 8.240 nan 0.000 0.392 61 S N 0.215 115.983 115.700 0.114 0.000 2.752 61 S HA 0.292 4.767 4.470 0.009 0.000 0.242 61 S C -0.444 174.155 174.600 -0.002 0.000 0.914 61 S CA 0.231 58.535 58.200 0.172 0.000 1.427 61 S CB -0.167 63.137 63.200 0.173 0.000 1.244 61 S HN 1.097 nan 8.310 nan 0.000 0.655 62 N N 1.432 120.075 118.700 -0.094 0.000 2.396 62 N HA 0.688 5.433 4.740 0.009 0.000 0.275 62 N C -0.183 175.218 175.510 -0.182 0.000 1.218 62 N CA -0.376 52.571 53.050 -0.171 0.000 0.812 62 N CB 2.350 40.786 38.487 -0.085 0.000 1.592 62 N HN 0.356 nan 8.380 nan 0.000 0.480 63 L N -0.421 120.681 121.223 -0.202 0.000 1.575 63 L HA -0.151 4.195 4.340 0.009 0.000 0.497 63 L C -0.648 176.142 176.870 -0.134 0.000 0.775 63 L CA 0.906 55.617 54.840 -0.214 0.000 2.734 63 L CB -1.146 40.813 42.059 -0.167 0.000 1.043 63 L HN 0.665 nan 8.230 nan 0.000 0.640 64 N N 1.173 119.816 118.700 -0.095 0.000 2.516 64 N HA 0.062 4.807 4.740 0.009 0.000 0.197 64 N C 0.836 176.310 175.510 -0.059 0.000 1.064 64 N CA 0.785 53.794 53.050 -0.069 0.000 0.866 64 N CB -0.234 38.221 38.487 -0.052 0.000 1.255 64 N HN 0.451 nan 8.380 nan 0.000 0.447 65 S N 1.849 117.515 115.700 -0.057 0.000 2.540 65 S HA 0.046 4.521 4.470 0.009 0.000 0.272 65 S C -1.550 173.023 174.600 -0.045 0.000 1.357 65 S CA -0.083 58.090 58.200 -0.046 0.000 1.011 65 S CB 0.955 64.130 63.200 -0.042 0.000 0.852 65 S HN 0.254 nan 8.310 nan 0.000 0.535 66 P HA 0.256 nan 4.420 nan 0.000 0.220 66 P C 0.532 177.814 177.300 -0.030 0.000 1.051 66 P CA 0.180 63.260 63.100 -0.034 0.000 1.049 66 P CB 0.212 31.895 31.700 -0.029 0.000 0.926 67 D N 0.933 121.318 120.400 -0.025 0.000 2.092 67 D HA -0.103 4.543 4.640 0.009 0.000 0.193 67 D C 2.218 178.506 176.300 -0.021 0.000 0.994 67 D CA 1.162 55.149 54.000 -0.021 0.000 0.828 67 D CB -0.867 39.924 40.800 -0.016 0.000 0.963 67 D HN 0.112 nan 8.370 nan 0.000 0.450 68 L N 0.650 121.861 121.223 -0.020 0.000 2.043 68 L HA -0.214 4.131 4.340 0.009 0.000 0.212 68 L C 2.410 179.267 176.870 -0.021 0.000 1.075 68 L CA 1.367 56.198 54.840 -0.016 0.000 0.752 68 L CB -0.448 41.602 42.059 -0.015 0.000 0.891 68 L HN -0.003 nan 8.230 nan 0.000 0.432 69 K N -0.338 120.043 120.400 -0.033 0.000 2.032 69 K HA -0.190 4.136 4.320 0.009 0.000 0.209 69 K C 2.156 178.734 176.600 -0.037 0.000 1.048 69 K CA 1.407 57.671 56.287 -0.039 0.000 0.927 69 K CB -0.126 32.345 32.500 -0.048 0.000 0.712 69 K HN 0.207 nan 8.250 nan 0.000 0.441 70 E N 0.809 120.988 120.200 -0.035 0.000 2.028 70 E HA -0.041 4.314 4.350 0.009 0.000 0.191 70 E C 0.910 177.488 176.600 -0.038 0.000 0.988 70 E CA 0.793 57.172 56.400 -0.036 0.000 0.799 70 E CB -0.691 28.991 29.700 -0.030 0.000 0.755 70 E HN 0.301 nan 8.360 nan 0.000 0.447 71 A N 0.899 123.701 122.820 -0.030 0.000 2.504 71 A HA 0.342 4.667 4.320 0.009 0.000 0.242 71 A C 0.599 178.162 177.584 -0.036 0.000 1.100 71 A CA 0.550 52.569 52.037 -0.030 0.000 0.786 71 A CB -0.363 18.627 19.000 -0.017 0.000 1.050 71 A HN 0.620 nan 8.150 nan 0.000 0.512 72 A N -0.382 122.413 122.820 -0.042 0.000 3.938 72 A HA 0.008 4.334 4.320 0.009 0.000 0.617 72 A C 0.085 177.603 177.584 -0.109 0.000 0.745 72 A CA 0.724 52.730 52.037 -0.050 0.000 0.311 72 A CB -1.193 17.800 19.000 -0.012 0.000 3.551 72 A HN 1.363 nan 8.150 nan 0.000 0.519 73 D N -1.237 119.036 120.400 -0.212 0.000 2.636 73 D HA 0.437 5.083 4.640 0.009 0.000 0.270 73 D C -0.839 175.143 176.300 -0.530 0.000 1.430 73 D CA 0.791 54.577 54.000 -0.357 0.000 0.796 73 D CB 0.151 40.724 40.800 -0.379 0.000 1.117 73 D HN 0.735 nan 8.370 nan 0.000 0.480 74 Y N 0.177 120.197 120.300 -0.467 0.000 2.333 74 Y HA 0.418 4.973 4.550 0.009 0.000 0.319 74 Y C -1.887 173.919 175.900 -0.158 0.000 1.200 74 Y CA -0.781 57.107 58.100 -0.352 0.000 1.084 74 Y CB 0.893 39.115 38.460 -0.397 0.000 1.268 74 Y HN -0.208 nan 8.280 nan 0.000 0.422 75 I N 7.061 127.454 120.570 -0.295 0.000 2.619 75 I HA 0.526 4.701 4.170 0.009 0.000 0.292 75 I C -0.744 175.230 176.117 -0.239 0.000 1.100 75 I CA -0.598 60.634 61.300 -0.112 0.000 1.043 75 I CB 2.227 40.203 38.000 -0.040 0.000 1.239 75 I HN 0.619 nan 8.210 nan 0.000 0.420 76 M N 4.055 123.577 119.600 -0.131 0.000 2.791 76 M HA 0.540 5.025 4.480 0.009 0.000 0.286 76 M C -1.763 174.548 176.300 0.017 0.000 1.238 76 M CA -0.972 54.174 55.300 -0.257 0.000 0.762 76 M CB 2.950 35.095 32.600 -0.759 0.000 1.758 76 M HN 0.510 nan 8.290 nan 0.000 0.447 77 Y N -0.126 120.187 120.300 0.022 0.000 2.262 77 Y HA 0.575 5.129 4.550 0.008 0.000 0.317 77 Y C -1.274 174.859 175.900 0.387 0.000 1.230 77 Y CA -0.473 57.685 58.100 0.097 0.000 1.166 77 Y CB 1.247 39.522 38.460 -0.309 0.000 1.254 77 Y HN 0.702 nan 8.280 nan 0.000 0.405 78 G N 4.761 113.466 108.800 -0.159 0.000 2.667 78 G HA2 0.424 4.390 3.960 0.009 0.000 0.294 78 G HA3 0.424 4.390 3.960 0.009 0.000 0.294 78 G C -1.705 172.893 174.900 -0.502 0.000 1.467 78 G CA -1.307 43.548 45.100 -0.408 0.000 0.852 78 G HN 0.520 nan 8.290 nan 0.000 0.521 79 K N -0.233 119.918 120.400 -0.415 0.000 2.143 79 K HA 0.430 4.755 4.320 0.009 0.000 0.239 79 K C 0.960 177.394 176.600 -0.277 0.000 1.048 79 K CA -0.604 55.441 56.287 -0.403 0.000 0.867 79 K CB 1.085 33.443 32.500 -0.237 0.000 1.088 79 K HN 0.162 nan 8.250 nan 0.000 0.510 80 V N -0.636 119.119 119.914 -0.266 0.000 2.602 80 V HA -0.053 4.073 4.120 0.009 0.000 0.235 80 V C -0.243 175.831 176.094 -0.034 0.000 1.087 80 V CA 0.140 62.329 62.300 -0.185 0.000 1.117 80 V CB -0.714 30.989 31.823 -0.201 0.000 0.820 80 V HN 0.743 nan 8.190 nan 0.000 0.490 81 Y N 2.115 122.343 120.300 -0.120 0.000 2.915 81 Y HA -0.187 4.369 4.550 0.010 0.000 0.172 81 Y C 0.586 176.462 175.900 -0.039 0.000 1.611 81 Y CA 1.265 59.315 58.100 -0.083 0.000 0.967 81 Y CB -0.864 37.536 38.460 -0.101 0.000 1.533 81 Y HN 0.540 nan 8.280 nan 0.000 0.340 82 R N 0.049 120.594 120.500 0.074 0.000 8.442 82 R HA 0.208 4.554 4.340 0.009 0.000 0.254 82 R C -2.299 174.092 176.300 0.152 0.000 0.801 82 R CA -0.073 56.083 56.100 0.093 0.000 2.064 82 R CB -0.771 29.568 30.300 0.064 0.000 1.182 82 R HN 0.219 nan 8.270 nan 0.000 1.003 83 V N 4.882 124.857 119.914 0.101 0.000 2.658 83 V HA 0.261 4.387 4.120 0.009 0.000 0.259 83 V C -0.153 175.976 176.094 0.059 0.000 0.933 83 V CA -0.567 61.777 62.300 0.073 0.000 0.871 83 V CB 1.330 33.156 31.823 0.005 0.000 1.062 83 V HN 0.610 nan 8.190 nan 0.000 0.479 84 E N 2.107 122.367 120.200 0.100 0.000 2.254 84 E HA 0.694 5.050 4.350 0.009 0.000 0.258 84 E C -0.746 175.876 176.600 0.037 0.000 1.033 84 E CA -0.851 55.587 56.400 0.063 0.000 0.893 84 E CB 2.054 31.798 29.700 0.073 0.000 1.204 84 E HN 0.600 nan 8.360 nan 0.000 0.425 85 E N -0.093 120.118 120.200 0.019 0.000 2.256 85 E HA 0.634 4.989 4.350 0.009 0.000 0.268 85 E C -1.479 175.122 176.600 0.002 0.000 0.877 85 E CA -0.747 55.649 56.400 -0.006 0.000 0.757 85 E CB 2.111 31.799 29.700 -0.021 0.000 1.183 85 E HN 0.454 nan 8.360 nan 0.000 0.418 86 A N 2.777 125.595 122.820 -0.004 0.000 2.594 86 A HA 0.605 4.931 4.320 0.009 0.000 0.295 86 A C -1.237 176.344 177.584 -0.006 0.000 1.071 86 A CA -0.913 51.125 52.037 0.002 0.000 0.685 86 A CB 1.039 20.048 19.000 0.014 0.000 1.285 86 A HN 0.607 nan 8.150 nan 0.000 0.405 87 K N 1.608 122.006 120.400 -0.003 0.000 5.422 87 K HA -0.089 4.236 4.320 0.009 0.000 0.441 87 K C -1.144 175.450 176.600 -0.010 0.000 1.132 87 K CA 0.884 57.169 56.287 -0.005 0.000 1.304 87 K CB -1.161 31.337 32.500 -0.003 0.000 1.710 87 K HN 0.908 nan 8.250 nan 0.000 0.405 88 D N 0.640 121.036 120.400 -0.007 0.000 3.437 88 D HA -0.161 4.484 4.640 0.009 0.000 0.243 88 D C 1.158 177.447 176.300 -0.017 0.000 1.104 88 D CA 1.862 55.858 54.000 -0.007 0.000 1.009 88 D CB -0.595 40.201 40.800 -0.007 0.000 0.937 88 D HN 0.804 nan 8.370 nan 0.000 0.417 89 E N 0.511 120.704 120.200 -0.013 0.000 3.538 89 E HA -0.469 3.887 4.350 0.009 0.000 0.461 89 E C 0.446 177.003 176.600 -0.071 0.000 1.643 89 E CA 1.656 58.039 56.400 -0.028 0.000 1.346 89 E CB -0.589 29.106 29.700 -0.008 0.000 1.324 89 E HN 0.764 nan 8.360 nan 0.000 0.410 90 K N -0.136 120.187 120.400 -0.128 0.000 5.288 90 K HA -0.179 4.147 4.320 0.009 0.000 0.571 90 K C -1.250 175.255 176.600 -0.158 0.000 2.580 90 K CA 0.834 57.031 56.287 -0.150 0.000 2.030 90 K CB -0.275 32.175 32.500 -0.083 0.000 2.497 90 K HN 0.524 nan 8.250 nan 0.000 0.162 91 V N 2.121 121.935 119.914 -0.167 0.000 2.769 91 V HA 0.576 4.701 4.120 0.009 0.000 0.312 91 V C -0.309 175.714 176.094 -0.119 0.000 1.061 91 V CA -0.148 62.072 62.300 -0.133 0.000 0.931 91 V CB 1.915 33.650 31.823 -0.147 0.000 1.010 91 V HN 0.822 nan 8.190 nan 0.000 0.433 92 S N 2.098 117.729 115.700 -0.116 0.000 2.605 92 S HA 0.798 5.274 4.470 0.009 0.000 0.308 92 S C -0.944 173.475 174.600 -0.302 0.000 1.113 92 S CA -0.704 57.362 58.200 -0.224 0.000 1.049 92 S CB 1.578 64.659 63.200 -0.199 0.000 1.001 92 S HN 0.448 nan 8.310 nan 0.000 0.480 93 V N 3.704 123.383 119.914 -0.392 0.000 2.459 93 V HA 0.444 4.569 4.120 0.009 0.000 0.295 93 V C -1.466 174.355 176.094 -0.455 0.000 1.029 93 V CA -0.665 61.459 62.300 -0.294 0.000 0.874 93 V CB 1.085 32.821 31.823 -0.145 0.000 0.985 93 V HN 0.939 nan 8.190 nan 0.000 0.438 94 Y N 3.436 123.702 120.300 -0.056 0.000 2.464 94 Y HA 0.545 5.100 4.550 0.008 0.000 0.326 94 Y C 0.014 175.854 175.900 -0.100 0.000 0.969 94 Y CA -0.681 57.380 58.100 -0.064 0.000 1.270 94 Y CB 1.686 40.117 38.460 -0.049 0.000 1.103 94 Y HN 0.345 nan 8.280 nan 0.000 0.491 95 V N 2.638 122.525 119.914 -0.045 0.000 2.481 95 V HA 0.448 4.574 4.120 0.009 0.000 0.286 95 V C -0.076 175.827 176.094 -0.318 0.000 1.042 95 V CA -0.498 61.672 62.300 -0.217 0.000 0.928 95 V CB 1.960 33.581 31.823 -0.337 0.000 0.986 95 V HN 0.710 nan 8.190 nan 0.000 0.462 96 S N 4.134 119.614 115.700 -0.366 0.000 2.472 96 S HA 0.605 5.080 4.470 0.009 0.000 0.303 96 S C -0.667 173.648 174.600 -0.474 0.000 1.099 96 S CA -0.486 57.536 58.200 -0.297 0.000 1.077 96 S CB 0.572 63.699 63.200 -0.122 0.000 1.031 96 S HN 0.462 nan 8.310 nan 0.000 0.487 97 F N 3.229 123.188 119.950 0.014 0.000 2.848 97 F HA 0.399 4.932 4.527 0.010 0.000 0.321 97 F C 1.417 177.233 175.800 0.027 0.000 1.281 97 F CA -0.266 57.743 58.000 0.014 0.000 1.209 97 F CB 0.436 39.467 39.000 0.052 0.000 1.152 97 F HN 0.945 nan 8.300 nan 0.000 0.521 98 G N 0.861 109.728 108.800 0.111 0.000 2.342 98 G HA2 0.077 4.043 3.960 0.009 0.000 0.267 98 G HA3 0.077 4.043 3.960 0.009 0.000 0.267 98 G C 0.954 175.918 174.900 0.107 0.000 0.922 98 G CA 0.343 45.496 45.100 0.088 0.000 1.342 98 G HN 1.245 nan 8.290 nan 0.000 0.430 99 G N 0.080 108.928 108.800 0.081 0.000 2.659 99 G HA2 -0.183 3.782 3.960 0.009 0.000 0.212 99 G HA3 -0.183 3.782 3.960 0.009 0.000 0.212 99 G C 0.608 175.569 174.900 0.101 0.000 1.226 99 G CA 0.151 45.302 45.100 0.086 0.000 0.739 99 G HN 1.522 nan 8.290 nan 0.000 0.528 100 L N 2.201 123.520 121.223 0.159 0.000 2.319 100 L HA 0.662 5.008 4.340 0.009 0.000 0.280 100 L C 0.472 177.469 176.870 0.212 0.000 1.099 100 L CA -0.433 54.515 54.840 0.181 0.000 0.828 100 L CB 0.968 43.162 42.059 0.225 0.000 1.150 100 L HN 0.184 nan 8.230 nan 0.000 0.442 101 L N 3.613 124.918 121.223 0.136 0.000 2.333 101 L HA 0.630 4.975 4.340 0.009 0.000 0.269 101 L C -0.127 176.810 176.870 0.113 0.000 1.010 101 L CA -0.607 54.294 54.840 0.102 0.000 0.818 101 L CB 2.171 44.266 42.059 0.061 0.000 1.306 101 L HN 0.548 nan 8.230 nan 0.000 0.430 102 M N 1.627 121.277 119.600 0.084 0.000 2.598 102 M HA 0.745 5.231 4.480 0.009 0.000 0.317 102 M C -0.750 175.557 176.300 0.012 0.000 1.179 102 M CA -0.533 54.802 55.300 0.058 0.000 0.936 102 M CB 2.147 34.773 32.600 0.044 0.000 1.713 102 M HN 0.713 nan 8.290 nan 0.000 0.460 103 A N 3.280 126.047 122.820 -0.088 0.000 2.491 103 A HA 0.766 5.091 4.320 0.009 0.000 0.293 103 A C -1.329 176.103 177.584 -0.253 0.000 1.047 103 A CA -0.666 51.220 52.037 -0.250 0.000 0.735 103 A CB 1.161 20.094 19.000 -0.112 0.000 1.281 103 A HN 0.842 nan 8.150 nan 0.000 0.398 104 I N -1.636 118.746 120.570 -0.314 0.000 2.769 104 I HA 0.816 4.992 4.170 0.009 0.000 0.298 104 I C -0.628 175.370 176.117 -0.199 0.000 1.128 104 I CA -0.671 60.499 61.300 -0.215 0.000 1.031 104 I CB 2.493 40.407 38.000 -0.144 0.000 1.235 104 I HN 0.517 nan 8.210 nan 0.000 0.423 105 E N 3.351 123.476 120.200 -0.124 0.000 2.518 105 E HA 0.640 4.995 4.350 0.009 0.000 0.240 105 E C -0.687 175.882 176.600 -0.051 0.000 0.996 105 E CA -0.652 55.692 56.400 -0.094 0.000 0.768 105 E CB 1.964 31.619 29.700 -0.076 0.000 1.329 105 E HN 0.999 nan 8.360 nan 0.000 0.408 106 G N 0.989 109.754 108.800 -0.057 0.000 2.732 106 G HA2 0.362 4.328 3.960 0.009 0.000 0.296 106 G HA3 0.362 4.328 3.960 0.009 0.000 0.296 106 G C -0.344 174.507 174.900 -0.082 0.000 1.448 106 G CA -0.680 44.397 45.100 -0.039 0.000 0.911 106 G HN 0.322 nan 8.290 nan 0.000 0.528 107 S N 0.154 115.799 115.700 -0.093 0.000 2.641 107 S HA 0.394 4.869 4.470 0.009 0.000 0.261 107 S C 0.371 174.873 174.600 -0.163 0.000 1.257 107 S CA -0.526 57.559 58.200 -0.191 0.000 0.983 107 S CB 0.116 63.230 63.200 -0.143 0.000 0.990 107 S HN 0.724 nan 8.310 nan 0.000 0.572 108 H N 0.607 119.652 119.070 -0.041 0.000 3.190 108 H HA 0.060 4.621 4.556 0.009 0.000 0.308 108 H C 0.842 176.129 175.328 -0.069 0.000 0.972 108 H CA 1.414 57.420 56.048 -0.070 0.000 1.349 108 H CB -0.099 29.616 29.762 -0.079 0.000 1.267 108 H HN 0.675 nan 8.280 nan 0.000 0.584 109 R N 1.242 121.750 120.500 0.013 0.000 2.855 109 R HA -0.180 4.165 4.340 0.009 0.000 0.288 109 R C -0.727 175.591 176.300 0.029 0.000 0.942 109 R CA 0.435 56.539 56.100 0.007 0.000 0.705 109 R CB -0.584 29.727 30.300 0.018 0.000 1.791 109 R HN 0.849 nan 8.270 nan 0.000 0.478 110 K N 1.970 122.392 120.400 0.037 0.000 2.087 110 K HA 0.451 4.777 4.320 0.009 0.000 0.255 110 K C 0.422 177.025 176.600 0.004 0.000 0.988 110 K CA -0.499 55.818 56.287 0.051 0.000 0.915 110 K CB 1.141 33.701 32.500 0.100 0.000 1.043 110 K HN 0.270 nan 8.250 nan 0.000 0.457 111 L N 0.499 121.715 121.223 -0.012 0.000 4.993 111 L HA 0.097 4.442 4.340 0.009 0.000 0.513 111 L C 0.342 177.190 176.870 -0.037 0.000 0.786 111 L CA 0.195 55.014 54.840 -0.035 0.000 2.129 111 L CB -0.220 41.822 42.059 -0.029 0.000 2.129 111 L HN 0.781 nan 8.230 nan 0.000 0.597 112 Y N 0.852 121.180 120.300 0.047 0.000 2.639 112 Y HA -0.139 4.415 4.550 0.007 0.000 0.289 112 Y C 2.365 178.285 175.900 0.033 0.000 1.155 112 Y CA 1.656 59.779 58.100 0.038 0.000 1.379 112 Y CB -0.268 38.214 38.460 0.036 0.000 0.967 112 Y HN 0.313 nan 8.280 nan 0.000 0.569 113 R N 0.095 120.682 120.500 0.145 0.000 1.583 113 R HA 0.021 4.367 4.340 0.009 0.000 0.123 113 R C 1.465 177.793 176.300 0.047 0.000 1.213 113 R CA 1.079 57.233 56.100 0.091 0.000 1.768 113 R CB -0.451 29.885 30.300 0.060 0.000 0.787 113 R HN 0.228 nan 8.270 nan 0.000 0.619 114 L N -0.399 120.832 121.223 0.014 0.000 3.461 114 L HA -0.420 3.925 4.340 0.009 0.000 0.054 114 L C 0.806 177.657 176.870 -0.031 0.000 4.408 114 L CA 1.648 56.482 54.840 -0.010 0.000 0.544 114 L CB -2.231 39.829 42.059 0.002 0.000 3.531 114 L HN 0.753 nan 8.230 nan 0.000 0.724 115 S N 1.136 116.828 115.700 -0.013 0.000 2.952 115 S HA -0.035 4.441 4.470 0.009 0.000 0.351 115 S C 0.489 175.044 174.600 -0.075 0.000 1.211 115 S CA 0.545 58.727 58.200 -0.029 0.000 1.002 115 S CB 0.497 63.705 63.200 0.015 0.000 0.702 115 S HN 0.314 nan 8.310 nan 0.000 0.495 116 L N 1.903 123.037 121.223 -0.149 0.000 2.585 116 L HA 0.300 4.645 4.340 0.009 0.000 0.226 116 L C 0.743 177.463 176.870 -0.250 0.000 1.113 116 L CA 0.317 54.987 54.840 -0.283 0.000 0.876 116 L CB -0.612 41.137 42.059 -0.517 0.000 1.072 116 L HN 0.577 nan 8.230 nan 0.000 0.468 117 D N 1.241 121.595 120.400 -0.077 0.000 2.807 117 D HA -0.013 4.632 4.640 0.009 0.000 0.225 117 D C 0.399 176.843 176.300 0.241 0.000 1.064 117 D CA 0.456 54.521 54.000 0.108 0.000 1.403 117 D CB -0.924 39.961 40.800 0.142 0.000 1.146 117 D HN 0.309 nan 8.370 nan 0.000 0.465 118 H N -1.821 117.195 119.070 -0.089 0.000 1.724 118 H HA -0.235 4.326 4.556 0.007 0.000 0.166 118 H C 1.090 176.388 175.328 -0.051 0.000 1.869 118 H CA 0.551 56.488 56.048 -0.186 0.000 1.774 118 H CB -0.661 28.896 29.762 -0.342 0.000 2.089 118 H HN 0.106 nan 8.280 nan 0.000 0.906 119 V N -2.857 117.116 119.914 0.099 0.000 3.155 119 V HA 0.116 4.242 4.120 0.009 0.000 0.225 119 V C -0.754 175.613 176.094 0.455 0.000 1.462 119 V CA 0.589 63.031 62.300 0.237 0.000 1.270 119 V CB 0.012 31.929 31.823 0.158 0.000 1.112 119 V HN 0.857 nan 8.190 nan 0.000 0.479 120 Y N 0.238 120.778 120.300 0.400 0.000 2.758 120 Y HA -0.185 4.370 4.550 0.008 0.000 0.065 120 Y C -0.379 175.681 175.900 0.266 0.000 1.918 120 Y CA 0.005 58.316 58.100 0.353 0.000 1.209 120 Y CB -0.616 37.999 38.460 0.259 0.000 1.864 120 Y HN 0.334 nan 8.280 nan 0.000 0.294 121 L N 5.010 126.436 121.223 0.338 0.000 2.307 121 L HA 0.741 5.087 4.340 0.009 0.000 0.282 121 L C -0.636 176.345 176.870 0.186 0.000 1.051 121 L CA -0.746 54.241 54.840 0.244 0.000 0.804 121 L CB 0.761 42.924 42.059 0.174 0.000 1.197 121 L HN 0.503 nan 8.230 nan 0.000 0.431 122 L N 6.092 127.421 121.223 0.177 0.000 2.376 122 L HA 0.501 4.847 4.340 0.009 0.000 0.275 122 L C -0.973 175.983 176.870 0.145 0.000 0.987 122 L CA -0.377 54.550 54.840 0.146 0.000 0.828 122 L CB 1.835 43.962 42.059 0.113 0.000 1.249 122 L HN 0.501 nan 8.230 nan 0.000 0.409 123 L N 4.029 125.343 121.223 0.151 0.000 2.325 123 L HA 0.591 4.936 4.340 0.009 0.000 0.281 123 L C -0.356 176.580 176.870 0.109 0.000 1.004 123 L CA -0.438 54.495 54.840 0.155 0.000 0.823 123 L CB 2.066 44.242 42.059 0.195 0.000 1.236 123 L HN 0.608 nan 8.230 nan 0.000 0.415 124 R N 3.443 124.011 120.500 0.112 0.000 2.562 124 R HA 0.520 4.866 4.340 0.009 0.000 0.298 124 R C -0.628 175.700 176.300 0.046 0.000 0.961 124 R CA -0.594 55.535 56.100 0.049 0.000 0.881 124 R CB 2.172 32.487 30.300 0.025 0.000 1.159 124 R HN 0.590 nan 8.270 nan 0.000 0.450 125 R N 0.000 120.446 120.500 -0.089 0.000 2.786 125 R HA 0.000 4.346 4.340 0.009 0.000 0.208 125 R CA 0.000 55.880 56.100 -0.367 0.000 0.921 125 R CB 0.000 30.238 30.300 -0.104 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535