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 1n5k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIAIEGVDG AGKRTLVEKL SGAFRAAGRS VATLAFPRYG QSVAADIAAE DATA SEQUENCE ALHGEHGDLA SSVYAMATLF ALDRAGAVHT IQGLCRGYDV VILDRYVASN DATA SEQUENCE AAYSAARLHE NAAGKAAAWV QRIEFARLGL PKPDWQVLLA VSAELAGERX DATA SEQUENCE XXXXXXXXXX XRDNYERDAE LQQRTGAVYA ELAAQGWGGR WLVVGADVDP DATA SEQUENCE GRLAATLA 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 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 L N 6.442 127.640 121.223 -0.041 0.000 2.287 2 L HA 0.740 5.079 4.340 -0.000 0.000 0.287 2 L C -1.656 175.199 176.870 -0.025 0.000 1.022 2 L CA -0.122 54.679 54.840 -0.064 0.000 0.814 2 L CB 1.342 43.355 42.059 -0.076 0.000 1.217 2 L HN 0.700 nan 8.230 nan 0.000 0.420 3 I N 5.023 125.570 120.570 -0.038 0.000 2.406 3 I HA 0.654 4.824 4.170 -0.000 0.000 0.290 3 I C -0.187 175.913 176.117 -0.028 0.000 0.999 3 I CA -0.667 60.647 61.300 0.022 0.000 1.124 3 I CB 1.912 39.948 38.000 0.060 0.000 1.289 3 I HN 0.746 nan 8.210 nan 0.000 0.441 4 A N 7.499 130.311 122.820 -0.013 0.000 2.304 4 A HA 0.766 5.086 4.320 -0.000 0.000 0.323 4 A C -0.644 176.943 177.584 0.004 0.000 1.195 4 A CA -0.503 51.532 52.037 -0.002 0.000 0.826 4 A CB 0.765 19.817 19.000 0.086 0.000 1.184 4 A HN 0.516 nan 8.150 nan 0.000 0.496 5 I N 2.525 123.114 120.570 0.030 0.000 2.336 5 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 5 I C 0.055 176.199 176.117 0.045 0.000 0.991 5 I CA -0.154 61.160 61.300 0.024 0.000 1.227 5 I CB 1.024 39.038 38.000 0.024 0.000 1.366 5 I HN 0.631 nan 8.210 nan 0.000 0.466 6 E N 3.600 123.804 120.200 0.007 0.000 2.359 6 E HA 0.863 5.213 4.350 -0.000 0.000 0.266 6 E C -0.223 176.243 176.600 -0.223 0.000 0.920 6 E CA -0.775 55.606 56.400 -0.031 0.000 0.788 6 E CB 3.107 32.822 29.700 0.025 0.000 1.279 6 E HN 0.805 nan 8.360 nan 0.000 0.438 7 G N -0.547 108.036 108.800 -0.361 0.000 2.328 7 G HA2 0.292 4.252 3.960 -0.000 0.000 0.299 7 G HA3 0.292 4.252 3.960 -0.000 0.000 0.299 7 G C -0.535 174.421 174.900 0.093 0.000 1.435 7 G CA -0.305 44.607 45.100 -0.313 0.000 0.865 7 G HN 0.407 nan 8.290 nan 0.000 0.601 8 V N -1.617 118.386 119.914 0.147 0.000 3.489 8 V HA 0.570 4.690 4.120 -0.000 0.000 0.297 8 V C 0.282 176.511 176.094 0.225 0.000 1.071 8 V CA -0.737 61.728 62.300 0.275 0.000 1.074 8 V CB 0.867 32.782 31.823 0.153 0.000 1.188 8 V HN 0.649 nan 8.190 nan 0.000 0.458 9 D N 0.938 121.490 120.400 0.252 0.000 2.424 9 D HA 0.372 5.012 4.640 -0.000 0.000 0.244 9 D C 1.176 177.545 176.300 0.115 0.000 1.134 9 D CA 1.750 55.856 54.000 0.175 0.000 0.881 9 D CB 1.079 41.985 40.800 0.177 0.000 1.191 9 D HN 1.381 nan 8.370 nan 0.000 0.445 10 G N 1.833 110.686 108.800 0.088 0.000 2.157 10 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.248 10 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.248 10 G C 1.089 176.019 174.900 0.049 0.000 0.979 10 G CA 0.565 45.702 45.100 0.062 0.000 0.650 10 G HN 0.661 nan 8.290 nan 0.000 0.529 11 A N -0.119 122.733 122.820 0.053 0.000 1.969 11 A HA 0.494 4.814 4.320 -0.000 0.000 0.218 11 A C 2.602 180.199 177.584 0.022 0.000 1.169 11 A CA 2.322 54.378 52.037 0.032 0.000 0.635 11 A CB -0.444 18.569 19.000 0.023 0.000 0.810 11 A HN 2.524 nan 8.150 nan 0.000 0.445 12 G N -0.946 107.871 108.800 0.029 0.000 2.215 12 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.198 12 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.198 12 G C 0.557 175.468 174.900 0.018 0.000 1.047 12 G CA 0.486 45.599 45.100 0.021 0.000 0.747 12 G HN 0.461 nan 8.290 nan 0.000 0.495 13 K N -0.489 119.927 120.400 0.026 0.000 2.057 13 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 13 K C 2.805 179.416 176.600 0.020 0.000 1.050 13 K CA 1.408 57.710 56.287 0.024 0.000 0.935 13 K CB -0.084 32.439 32.500 0.038 0.000 0.715 13 K HN 0.191 nan 8.250 nan 0.000 0.439 14 R N 0.435 120.949 120.500 0.023 0.000 2.091 14 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 14 R C 2.468 178.773 176.300 0.009 0.000 1.136 14 R CA 1.995 58.105 56.100 0.016 0.000 0.959 14 R CB -1.159 29.153 30.300 0.020 0.000 0.856 14 R HN 0.434 nan 8.270 nan 0.000 0.437 15 T N 1.079 115.638 114.554 0.008 0.000 2.777 15 T HA -0.080 4.269 4.350 -0.000 0.000 0.266 15 T C 1.752 176.450 174.700 -0.003 0.000 1.040 15 T CA 1.407 63.509 62.100 0.003 0.000 1.141 15 T CB -0.335 68.534 68.868 0.002 0.000 0.868 15 T HN 0.172 nan 8.240 nan 0.000 0.444 16 L N 1.280 122.501 121.223 -0.002 0.000 2.093 16 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 16 L C 2.371 179.239 176.870 -0.004 0.000 1.085 16 L CA 1.338 56.173 54.840 -0.009 0.000 0.755 16 L CB -0.657 41.397 42.059 -0.008 0.000 0.904 16 L HN 0.047 nan 8.230 nan 0.000 0.435 17 V N -0.398 119.518 119.914 0.004 0.000 2.332 17 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 17 V C 2.706 178.806 176.094 0.010 0.000 1.055 17 V CA 1.861 64.167 62.300 0.010 0.000 1.038 17 V CB -0.668 31.156 31.823 0.003 0.000 0.651 17 V HN 0.508 nan 8.190 nan 0.000 0.450 18 E N -0.454 119.748 120.200 0.003 0.000 2.031 18 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 18 E C 2.295 178.895 176.600 -0.001 0.000 0.994 18 E CA 1.608 58.009 56.400 0.002 0.000 0.800 18 E CB -0.301 29.398 29.700 -0.001 0.000 0.752 18 E HN 0.719 nan 8.360 nan 0.000 0.447 19 K N -0.239 120.154 120.400 -0.012 0.000 2.032 19 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 19 K C 2.315 178.887 176.600 -0.047 0.000 1.048 19 K CA 1.437 57.706 56.287 -0.030 0.000 0.927 19 K CB -0.454 32.023 32.500 -0.040 0.000 0.712 19 K HN 0.117 nan 8.250 nan 0.000 0.441 20 L N 1.507 122.704 121.223 -0.043 0.000 2.046 20 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 20 L C 2.089 178.977 176.870 0.030 0.000 1.077 20 L CA 1.751 56.548 54.840 -0.072 0.000 0.747 20 L CB -0.590 41.462 42.059 -0.012 0.000 0.896 20 L HN 0.018 nan 8.230 nan 0.000 0.432 21 S N -0.222 115.535 115.700 0.096 0.000 2.370 21 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 21 S C 1.910 176.574 174.600 0.106 0.000 1.033 21 S CA 1.183 59.469 58.200 0.143 0.000 1.011 21 S CB -1.050 62.191 63.200 0.068 0.000 0.852 21 S HN 0.699 nan 8.310 nan 0.000 0.457 22 G N 1.136 109.959 108.800 0.038 0.000 2.422 22 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.218 22 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.218 22 G C 1.531 176.430 174.900 -0.001 0.000 1.146 22 G CA 0.920 46.031 45.100 0.018 0.000 0.769 22 G HN 0.580 nan 8.290 nan 0.000 0.547 23 A N 0.424 123.207 122.820 -0.062 0.000 1.873 23 A HA 0.167 4.487 4.320 -0.000 0.000 0.215 23 A C 2.193 179.711 177.584 -0.110 0.000 1.186 23 A CA 1.159 53.110 52.037 -0.142 0.000 0.616 23 A CB -0.553 18.276 19.000 -0.284 0.000 0.823 23 A HN 0.331 nan 8.150 nan 0.000 0.442 24 F N -0.255 119.684 119.950 -0.019 0.000 2.171 24 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 24 F C 2.670 178.470 175.800 0.000 0.000 1.090 24 F CA 1.482 59.476 58.000 -0.011 0.000 1.293 24 F CB -0.131 38.864 39.000 -0.008 0.000 1.013 24 F HN 0.111 nan 8.300 nan 0.000 0.486 25 R N 0.110 120.724 120.500 0.190 0.000 2.073 25 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 25 R C 2.417 178.761 176.300 0.073 0.000 1.134 25 R CA 1.263 57.431 56.100 0.114 0.000 0.952 25 R CB -0.751 29.601 30.300 0.085 0.000 0.850 25 R HN 0.250 nan 8.270 nan 0.000 0.433 26 A N 0.845 123.693 122.820 0.047 0.000 2.070 26 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 26 A C 2.049 179.649 177.584 0.026 0.000 1.159 26 A CA 1.556 53.607 52.037 0.022 0.000 0.656 26 A CB -0.356 18.643 19.000 -0.002 0.000 0.800 26 A HN 0.393 nan 8.150 nan 0.000 0.453 27 A N -1.649 121.199 122.820 0.047 0.000 2.278 27 A HA 0.438 4.758 4.320 -0.000 0.000 0.212 27 A C 1.550 179.175 177.584 0.067 0.000 1.213 27 A CA 0.987 53.056 52.037 0.053 0.000 0.840 27 A CB -0.914 18.129 19.000 0.071 0.000 0.866 27 A HN 1.847 nan 8.150 nan 0.000 0.489 28 G N -0.574 108.265 108.800 0.064 0.000 2.165 28 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.226 28 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.226 28 G C 0.004 174.939 174.900 0.057 0.000 1.035 28 G CA 0.146 45.277 45.100 0.051 0.000 0.744 28 G HN 0.618 nan 8.290 nan 0.000 0.501 29 R N -0.031 120.520 120.500 0.085 0.000 2.740 29 R HA 0.644 4.984 4.340 -0.000 0.000 0.282 29 R C 0.388 176.731 176.300 0.071 0.000 0.969 29 R CA -0.101 56.038 56.100 0.065 0.000 0.918 29 R CB 1.654 31.995 30.300 0.067 0.000 1.175 29 R HN 0.430 nan 8.270 nan 0.000 0.464 30 S N 0.564 116.297 115.700 0.055 0.000 2.584 30 S HA 0.540 5.010 4.470 -0.000 0.000 0.273 30 S C -0.055 174.658 174.600 0.189 0.000 1.311 30 S CA -0.665 57.610 58.200 0.125 0.000 1.034 30 S CB 1.427 64.656 63.200 0.049 0.000 0.939 30 S HN 0.247 nan 8.310 nan 0.000 0.513 31 V N 1.223 121.277 119.914 0.234 0.000 2.760 31 V HA 0.828 4.948 4.120 -0.000 0.000 0.309 31 V C -0.045 175.956 176.094 -0.155 0.000 1.077 31 V CA -0.668 61.666 62.300 0.056 0.000 0.910 31 V CB 1.490 33.336 31.823 0.037 0.000 1.008 31 V HN 1.269 nan 8.190 nan 0.000 0.424 32 A N 2.732 125.295 122.820 -0.427 0.000 2.374 32 A HA 1.010 5.330 4.320 -0.000 0.000 0.317 32 A C -0.135 177.248 177.584 -0.334 0.000 1.094 32 A CA -0.342 51.295 52.037 -0.667 0.000 0.765 32 A CB 1.987 20.258 19.000 -1.215 0.000 1.268 32 A HN 1.075 nan 8.150 nan 0.000 0.438 33 T N -0.924 113.473 114.554 -0.261 0.000 2.906 33 T HA 0.731 5.081 4.350 -0.000 0.000 0.295 33 T C -1.089 173.500 174.700 -0.184 0.000 1.061 33 T CA -0.650 61.344 62.100 -0.177 0.000 1.000 33 T CB 1.391 70.189 68.868 -0.116 0.000 1.103 33 T HN 1.472 nan 8.240 nan 0.000 0.486 34 L N 1.079 122.192 121.223 -0.184 0.000 2.472 34 L HA 0.873 5.213 4.340 -0.000 0.000 0.260 34 L C -1.233 175.453 176.870 -0.307 0.000 0.963 34 L CA -0.700 53.981 54.840 -0.264 0.000 0.829 34 L CB 1.791 43.674 42.059 -0.293 0.000 1.348 34 L HN 1.233 nan 8.230 nan 0.000 0.408 35 A N 3.375 125.961 122.820 -0.390 0.000 2.350 35 A HA 0.880 5.200 4.320 -0.000 0.000 0.324 35 A C -1.588 175.671 177.584 -0.540 0.000 1.118 35 A CA -0.302 51.547 52.037 -0.314 0.000 0.783 35 A CB 0.791 19.702 19.000 -0.147 0.000 1.236 35 A HN 0.495 nan 8.150 nan 0.000 0.457 36 F N 1.199 121.121 119.950 -0.047 0.000 2.532 36 F HA 0.572 5.099 4.527 -0.000 0.000 0.321 36 F C -2.203 173.492 175.800 -0.175 0.000 1.089 36 F CA -2.090 55.857 58.000 -0.089 0.000 0.926 36 F CB 2.053 41.055 39.000 0.003 0.000 1.168 36 F HN 0.316 nan 8.300 nan 0.000 0.459 37 P HA 0.232 nan 4.420 nan 0.000 0.272 37 P C -0.654 176.387 177.300 -0.432 0.000 1.223 37 P CA -0.488 62.491 63.100 -0.201 0.000 0.784 37 P CB 0.553 32.025 31.700 -0.381 0.000 0.923 38 R N 1.927 122.329 120.500 -0.165 0.000 4.138 38 R HA 0.175 4.515 4.340 -0.000 0.000 0.206 38 R C -0.193 176.064 176.300 -0.072 0.000 1.667 38 R CA -0.274 55.730 56.100 -0.160 0.000 1.481 38 R CB -0.827 29.438 30.300 -0.058 0.000 1.388 38 R HN 0.560 nan 8.270 nan 0.000 0.776 39 Y N 0.324 120.661 120.300 0.062 0.000 2.811 39 Y HA -0.091 4.459 4.550 -0.000 0.000 0.334 39 Y C 1.862 177.780 175.900 0.031 0.000 1.247 39 Y CA 0.923 59.056 58.100 0.055 0.000 1.526 39 Y CB 0.471 38.961 38.460 0.050 0.000 1.284 39 Y HN 0.726 nan 8.280 nan 0.000 0.586 40 G N 2.228 111.147 108.800 0.198 0.000 2.168 40 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.263 40 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.263 40 G C 0.514 175.458 174.900 0.072 0.000 0.977 40 G CA 0.759 45.924 45.100 0.109 0.000 0.659 40 G HN 0.724 nan 8.290 nan 0.000 0.533 41 Q N -0.856 118.986 119.800 0.070 0.000 2.245 41 Q HA 0.350 4.690 4.340 -0.000 0.000 0.250 41 Q C 0.785 176.814 176.000 0.049 0.000 0.830 41 Q CA 0.789 56.619 55.803 0.045 0.000 0.950 41 Q CB 1.255 30.009 28.738 0.026 0.000 1.124 41 Q HN 0.897 nan 8.270 nan 0.000 0.502 42 S N -0.855 114.881 115.700 0.061 0.000 2.546 42 S HA 0.286 4.756 4.470 -0.000 0.000 0.272 42 S C 0.758 175.390 174.600 0.053 0.000 1.140 42 S CA -0.529 57.704 58.200 0.055 0.000 0.920 42 S CB 1.681 64.922 63.200 0.068 0.000 1.083 42 S HN 0.042 nan 8.310 nan 0.000 0.476 43 V N 1.011 120.944 119.914 0.033 0.000 2.343 43 V HA 0.006 4.126 4.120 -0.000 0.000 0.247 43 V C 2.678 178.775 176.094 0.006 0.000 1.051 43 V CA 1.986 64.297 62.300 0.019 0.000 1.036 43 V CB -1.980 29.843 31.823 0.001 0.000 0.654 43 V HN 1.123 nan 8.190 nan 0.000 0.451 44 A N 1.043 123.862 122.820 -0.002 0.000 1.883 44 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 44 A C 2.544 180.107 177.584 -0.035 0.000 1.186 44 A CA 3.019 55.035 52.037 -0.034 0.000 0.624 44 A CB -1.262 17.724 19.000 -0.023 0.000 0.822 44 A HN 0.996 nan 8.150 nan 0.000 0.444 45 A N -0.162 122.677 122.820 0.033 0.000 1.877 45 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 45 A C 1.785 179.474 177.584 0.174 0.000 1.186 45 A CA 1.959 54.050 52.037 0.090 0.000 0.620 45 A CB -0.639 18.414 19.000 0.088 0.000 0.822 45 A HN 0.479 nan 8.150 nan 0.000 0.443 46 D N -0.047 120.449 120.400 0.159 0.000 2.144 46 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 46 D C 1.834 178.212 176.300 0.131 0.000 0.984 46 D CA 1.056 55.159 54.000 0.172 0.000 0.834 46 D CB -0.330 40.542 40.800 0.120 0.000 0.955 46 D HN 0.529 nan 8.370 nan 0.000 0.465 47 I N 0.986 121.589 120.570 0.055 0.000 2.315 47 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 47 I C 2.420 178.561 176.117 0.040 0.000 1.117 47 I CA 0.783 62.092 61.300 0.014 0.000 1.404 47 I CB -0.137 37.760 38.000 -0.173 0.000 1.071 47 I HN -0.080 nan 8.210 nan 0.000 0.419 48 A N 0.807 123.588 122.820 -0.065 0.000 1.902 48 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 48 A C 2.553 180.142 177.584 0.008 0.000 1.181 48 A CA 1.792 53.712 52.037 -0.195 0.000 0.623 48 A CB -0.784 17.831 19.000 -0.643 0.000 0.818 48 A HN 0.416 nan 8.150 nan 0.000 0.443 49 A N -0.138 122.782 122.820 0.167 0.000 1.902 49 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 49 A C 1.910 179.621 177.584 0.211 0.000 1.181 49 A CA 1.782 53.956 52.037 0.228 0.000 0.623 49 A CB -0.554 18.576 19.000 0.217 0.000 0.818 49 A HN 0.623 nan 8.150 nan 0.000 0.443 50 E N -0.283 120.022 120.200 0.175 0.000 2.106 50 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 50 E C 2.261 178.917 176.600 0.092 0.000 0.984 50 E CA 0.961 57.436 56.400 0.126 0.000 0.806 50 E CB -0.288 29.494 29.700 0.137 0.000 0.750 50 E HN 0.616 nan 8.360 nan 0.000 0.458 51 A N 1.013 123.929 122.820 0.160 0.000 1.933 51 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 51 A C 2.102 179.690 177.584 0.006 0.000 1.175 51 A CA 0.955 53.053 52.037 0.103 0.000 0.628 51 A CB -0.547 18.515 19.000 0.104 0.000 0.814 51 A HN 0.162 nan 8.150 nan 0.000 0.444 52 L N -1.499 119.693 121.223 -0.050 0.000 2.456 52 L HA -0.117 4.223 4.340 -0.000 0.000 0.224 52 L C 1.484 178.199 176.870 -0.259 0.000 1.148 52 L CA 0.897 55.617 54.840 -0.200 0.000 0.825 52 L CB -0.441 41.423 42.059 -0.324 0.000 0.937 52 L HN 0.494 nan 8.230 nan 0.000 0.450 53 H N -0.982 118.061 119.070 -0.046 0.000 2.520 53 H HA 0.237 4.792 4.556 -0.000 0.000 0.284 53 H C 1.394 176.695 175.328 -0.046 0.000 1.037 53 H CA 0.546 56.568 56.048 -0.043 0.000 1.168 53 H CB 0.660 30.389 29.762 -0.057 0.000 1.497 53 H HN 0.269 nan 8.280 nan 0.000 0.547 54 G N 0.160 108.975 108.800 0.026 0.000 2.176 54 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.232 54 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.232 54 G C 0.206 175.080 174.900 -0.044 0.000 0.986 54 G CA -0.209 44.892 45.100 0.003 0.000 0.643 54 G HN 0.423 nan 8.290 nan 0.000 0.522 55 E N 0.138 120.269 120.200 -0.115 0.000 2.342 55 E HA 0.490 4.840 4.350 -0.000 0.000 0.257 55 E C 0.505 176.941 176.600 -0.274 0.000 1.150 55 E CA -0.548 55.662 56.400 -0.317 0.000 0.926 55 E CB 0.236 29.555 29.700 -0.635 0.000 1.074 55 E HN 0.407 nan 8.360 nan 0.000 0.449 56 H N -0.357 118.718 119.070 0.009 0.000 2.819 56 H HA -0.186 4.369 4.556 -0.000 0.000 0.315 56 H C 0.919 176.250 175.328 0.006 0.000 1.242 56 H CA 0.553 56.603 56.048 0.004 0.000 1.157 56 H CB -2.178 27.583 29.762 -0.002 0.000 1.451 56 H HN 0.949 nan 8.280 nan 0.000 0.430 57 G N 1.516 110.361 108.800 0.075 0.000 2.698 57 G HA2 -0.455 3.504 3.960 -0.000 0.000 0.337 57 G HA3 -0.455 3.504 3.960 -0.000 0.000 0.337 57 G C 0.943 175.874 174.900 0.050 0.000 1.286 57 G CA 1.518 46.649 45.100 0.052 0.000 1.000 57 G HN 0.636 nan 8.290 nan 0.000 0.547 58 D N 1.047 121.475 120.400 0.047 0.000 2.328 58 D HA 0.178 4.818 4.640 -0.000 0.000 0.226 58 D C 2.247 178.576 176.300 0.049 0.000 1.066 58 D CA 0.639 54.664 54.000 0.042 0.000 0.861 58 D CB 0.011 40.829 40.800 0.031 0.000 0.912 58 D HN 0.506 nan 8.370 nan 0.000 0.521 59 L N 0.529 121.788 121.223 0.060 0.000 2.013 59 L HA -0.213 4.126 4.340 -0.000 0.000 0.212 59 L C 2.271 179.175 176.870 0.057 0.000 1.073 59 L CA 1.854 56.726 54.840 0.054 0.000 0.753 59 L CB -0.300 41.798 42.059 0.065 0.000 0.890 59 L HN 0.156 nan 8.230 nan 0.000 0.432 60 A N -0.954 121.906 122.820 0.067 0.000 2.121 60 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 60 A C 2.324 179.973 177.584 0.108 0.000 1.154 60 A CA 1.337 53.425 52.037 0.084 0.000 0.679 60 A CB -0.638 18.406 19.000 0.073 0.000 0.795 60 A HN 0.663 nan 8.150 nan 0.000 0.458 61 S N -0.798 114.951 115.700 0.081 0.000 2.515 61 S HA 0.037 4.507 4.470 -0.000 0.000 0.231 61 S C 0.966 175.610 174.600 0.073 0.000 0.987 61 S CA 0.696 58.941 58.200 0.074 0.000 0.936 61 S CB -0.457 62.774 63.200 0.052 0.000 0.766 61 S HN 0.447 nan 8.310 nan 0.000 0.528 62 S N 0.540 116.286 115.700 0.076 0.000 2.422 62 S HA 0.443 4.913 4.470 -0.000 0.000 0.298 62 S C 0.984 175.647 174.600 0.106 0.000 1.118 62 S CA -0.769 57.477 58.200 0.078 0.000 1.083 62 S CB 1.119 64.356 63.200 0.060 0.000 0.971 62 S HN 0.169 nan 8.310 nan 0.000 0.478 63 V N 6.061 126.043 119.914 0.114 0.000 2.295 63 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 63 V C 1.582 177.692 176.094 0.028 0.000 1.049 63 V CA 1.813 64.163 62.300 0.084 0.000 1.024 63 V CB -1.016 30.833 31.823 0.043 0.000 0.648 63 V HN 0.951 nan 8.190 nan 0.000 0.447 64 Y N 0.455 120.677 120.300 -0.129 0.000 2.352 64 Y HA -0.022 4.528 4.550 -0.000 0.000 0.292 64 Y C 2.426 178.296 175.900 -0.051 0.000 1.136 64 Y CA 0.878 58.835 58.100 -0.238 0.000 1.227 64 Y CB -0.811 37.379 38.460 -0.451 0.000 0.991 64 Y HN 0.185 nan 8.280 nan 0.000 0.545 65 A N -0.237 122.658 122.820 0.125 0.000 1.873 65 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 65 A C 2.210 179.826 177.584 0.053 0.000 1.186 65 A CA 1.685 53.773 52.037 0.085 0.000 0.616 65 A CB -0.557 18.475 19.000 0.053 0.000 0.823 65 A HN 0.230 nan 8.150 nan 0.000 0.442 66 M N -0.217 119.419 119.600 0.060 0.000 2.086 66 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 66 M C 2.517 178.866 176.300 0.081 0.000 1.067 66 M CA 1.655 56.963 55.300 0.013 0.000 1.116 66 M CB -1.626 31.082 32.600 0.180 0.000 1.348 66 M HN 0.485 nan 8.290 nan 0.000 0.407 67 A N -0.404 122.543 122.820 0.212 0.000 1.933 67 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 67 A C 2.324 180.082 177.584 0.289 0.000 1.175 67 A CA 2.237 54.462 52.037 0.313 0.000 0.628 67 A CB -1.110 18.046 19.000 0.261 0.000 0.814 67 A HN 0.502 nan 8.150 nan 0.000 0.444 68 T N 0.345 115.059 114.554 0.267 0.000 2.821 68 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 68 T C 1.791 176.531 174.700 0.066 0.000 1.046 68 T CA 1.319 63.554 62.100 0.225 0.000 1.139 68 T CB -0.329 68.684 68.868 0.242 0.000 0.871 68 T HN 0.373 nan 8.240 nan 0.000 0.454 69 L N -0.312 120.885 121.223 -0.043 0.000 2.017 69 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 69 L C 2.265 179.041 176.870 -0.156 0.000 1.073 69 L CA 1.549 56.288 54.840 -0.169 0.000 0.745 69 L CB -0.568 41.283 42.059 -0.347 0.000 0.894 69 L HN 0.278 nan 8.230 nan 0.000 0.432 70 F N -0.342 119.617 119.950 0.014 0.000 2.234 70 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 70 F C 2.592 178.350 175.800 -0.069 0.000 1.087 70 F CA 0.746 58.733 58.000 -0.021 0.000 1.340 70 F CB -0.436 38.549 39.000 -0.024 0.000 1.031 70 F HN 0.044 nan 8.300 nan 0.000 0.500 71 A N 0.292 123.173 122.820 0.101 0.000 1.930 71 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 71 A C 2.143 179.703 177.584 -0.040 0.000 1.175 71 A CA 1.162 53.179 52.037 -0.032 0.000 0.627 71 A CB -0.945 18.017 19.000 -0.064 0.000 0.815 71 A HN 0.391 nan 8.150 nan 0.000 0.443 72 L N -0.502 120.717 121.223 -0.006 0.000 2.141 72 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 72 L C 2.335 179.216 176.870 0.018 0.000 1.094 72 L CA 1.479 56.317 54.840 -0.004 0.000 0.763 72 L CB -0.513 41.544 42.059 -0.004 0.000 0.908 72 L HN 0.464 nan 8.230 nan 0.000 0.437 73 D N 0.477 120.901 120.400 0.040 0.000 2.097 73 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 73 D C 2.294 178.666 176.300 0.120 0.000 0.989 73 D CA 1.441 55.499 54.000 0.097 0.000 0.827 73 D CB 0.099 40.991 40.800 0.154 0.000 0.966 73 D HN 0.053 nan 8.370 nan 0.000 0.456 74 R N -0.165 120.334 120.500 -0.001 0.000 2.120 74 R HA 0.001 4.341 4.340 -0.000 0.000 0.234 74 R C 2.360 178.664 176.300 0.005 0.000 1.123 74 R CA 1.033 57.060 56.100 -0.121 0.000 0.975 74 R CB -0.313 29.739 30.300 -0.414 0.000 0.866 74 R HN 0.220 nan 8.270 nan 0.000 0.446 75 A N 0.548 123.364 122.820 -0.006 0.000 1.940 75 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 75 A C 2.241 179.862 177.584 0.062 0.000 1.176 75 A CA 1.783 53.829 52.037 0.015 0.000 0.631 75 A CB -0.914 18.083 19.000 -0.005 0.000 0.814 75 A HN 0.471 nan 8.150 nan 0.000 0.446 76 G N -1.524 107.322 108.800 0.077 0.000 2.679 76 G HA2 0.226 4.186 3.960 -0.000 0.000 0.212 76 G HA3 0.226 4.186 3.960 -0.000 0.000 0.212 76 G C 1.125 176.105 174.900 0.134 0.000 1.137 76 G CA 0.938 46.092 45.100 0.090 0.000 0.787 76 G HN 0.810 nan 8.290 nan 0.000 0.534 77 A N -0.322 122.610 122.820 0.187 0.000 2.348 77 A HA 0.486 4.806 4.320 -0.000 0.000 0.224 77 A C 2.179 179.895 177.584 0.221 0.000 1.227 77 A CA 0.341 52.526 52.037 0.247 0.000 0.885 77 A CB 0.188 19.464 19.000 0.460 0.000 0.933 77 A HN 0.114 nan 8.150 nan 0.000 0.506 78 V N 0.084 120.103 119.914 0.176 0.000 2.282 78 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 78 V C 2.554 178.732 176.094 0.140 0.000 1.057 78 V CA 2.355 64.744 62.300 0.149 0.000 1.032 78 V CB -0.962 30.929 31.823 0.114 0.000 0.645 78 V HN 0.827 nan 8.190 nan 0.000 0.447 79 H N 0.290 119.400 119.070 0.068 0.000 2.387 79 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 79 H C 2.296 177.656 175.328 0.054 0.000 1.099 79 H CA 2.216 58.296 56.048 0.053 0.000 1.315 79 H CB -0.127 29.661 29.762 0.043 0.000 1.380 79 H HN 0.441 nan 8.280 nan 0.000 0.513 80 T N 1.393 116.056 114.554 0.182 0.000 2.737 80 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 80 T C 2.397 177.117 174.700 0.033 0.000 1.038 80 T CA 1.367 63.533 62.100 0.111 0.000 1.144 80 T CB -0.208 68.729 68.868 0.115 0.000 0.866 80 T HN 0.271 nan 8.240 nan 0.000 0.434 81 I N 1.100 121.710 120.570 0.066 0.000 2.163 81 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 81 I C 2.837 178.954 176.117 0.000 0.000 1.085 81 I CA 1.450 62.776 61.300 0.043 0.000 1.347 81 I CB -0.443 37.617 38.000 0.100 0.000 1.044 81 I HN 0.317 nan 8.210 nan 0.000 0.408 82 Q N 0.377 120.165 119.800 -0.020 0.000 2.124 82 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 82 Q C 2.368 178.319 176.000 -0.082 0.000 0.977 82 Q CA 1.566 57.337 55.803 -0.053 0.000 0.850 82 Q CB -0.405 28.289 28.738 -0.075 0.000 0.901 82 Q HN 0.666 nan 8.270 nan 0.000 0.429 83 G N 1.016 109.738 108.800 -0.131 0.000 2.421 83 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 83 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 83 G C 1.408 176.315 174.900 0.011 0.000 1.171 83 G CA 0.502 45.546 45.100 -0.094 0.000 0.775 83 G HN 0.175 nan 8.290 nan 0.000 0.543 84 L N 0.043 121.282 121.223 0.027 0.000 2.083 84 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 84 L C 2.957 179.892 176.870 0.109 0.000 1.083 84 L CA 0.625 55.518 54.840 0.089 0.000 0.752 84 L CB -0.529 41.503 42.059 -0.045 0.000 0.899 84 L HN 0.241 nan 8.230 nan 0.000 0.433 85 C N -0.310 119.008 119.300 0.030 0.000 2.432 85 C HA -0.093 4.367 4.460 -0.000 0.000 0.280 85 C C 2.885 177.886 174.990 0.018 0.000 1.353 85 C CA 0.589 59.617 59.018 0.016 0.000 1.766 85 C CB -0.991 26.744 27.740 -0.009 0.000 1.924 85 C HN 0.419 nan 8.230 nan 0.000 0.509 86 R N -0.051 120.457 120.500 0.012 0.000 2.161 86 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 86 R C 2.293 178.587 176.300 -0.010 0.000 1.055 86 R CA 1.271 57.367 56.100 -0.007 0.000 0.996 86 R CB -0.344 29.942 30.300 -0.022 0.000 0.901 86 R HN 0.574 nan 8.270 nan 0.000 0.456 87 G N -0.826 107.990 108.800 0.026 0.000 2.796 87 G HA2 0.008 3.968 3.960 -0.000 0.000 0.210 87 G HA3 0.008 3.968 3.960 -0.000 0.000 0.210 87 G C -0.146 174.613 174.900 -0.234 0.000 1.146 87 G CA 0.068 45.123 45.100 -0.075 0.000 0.779 87 G HN 0.063 nan 8.290 nan 0.000 0.535 88 Y N 0.055 120.324 120.300 -0.050 0.000 2.499 88 Y HA 0.349 4.899 4.550 -0.000 0.000 0.347 88 Y C 0.535 176.389 175.900 -0.076 0.000 0.987 88 Y CA -1.300 56.765 58.100 -0.059 0.000 1.044 88 Y CB 1.886 40.308 38.460 -0.064 0.000 1.245 88 Y HN -0.105 nan 8.280 nan 0.000 0.461 89 D N 0.779 121.213 120.400 0.057 0.000 2.178 89 D HA -0.012 4.627 4.640 -0.000 0.000 0.202 89 D C -0.221 176.026 176.300 -0.088 0.000 0.974 89 D CA 1.405 55.390 54.000 -0.025 0.000 0.841 89 D CB 0.384 41.158 40.800 -0.044 0.000 0.953 89 D HN 0.115 nan 8.370 nan 0.000 0.478 90 V N 1.101 120.950 119.914 -0.109 0.000 2.577 90 V HA 0.301 4.421 4.120 -0.000 0.000 0.303 90 V C -0.268 175.729 176.094 -0.163 0.000 1.042 90 V CA -0.831 61.324 62.300 -0.243 0.000 0.872 90 V CB 2.851 34.326 31.823 -0.580 0.000 0.998 90 V HN -0.286 nan 8.190 nan 0.000 0.423 91 V N 6.055 125.877 119.914 -0.153 0.000 2.378 91 V HA 0.525 4.645 4.120 -0.000 0.000 0.288 91 V C -0.289 175.722 176.094 -0.138 0.000 1.016 91 V CA -0.325 61.884 62.300 -0.151 0.000 0.840 91 V CB 1.658 33.407 31.823 -0.123 0.000 0.994 91 V HN 0.704 nan 8.190 nan 0.000 0.431 92 I N 6.117 126.612 120.570 -0.126 0.000 2.339 92 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 92 I C -0.532 175.534 176.117 -0.086 0.000 0.994 92 I CA -0.420 60.833 61.300 -0.079 0.000 1.191 92 I CB 1.499 39.484 38.000 -0.026 0.000 1.343 92 I HN 0.342 nan 8.210 nan 0.000 0.458 93 L N 5.306 126.483 121.223 -0.078 0.000 2.295 93 L HA 0.375 4.714 4.340 -0.000 0.000 0.285 93 L C -0.141 176.746 176.870 0.028 0.000 1.035 93 L CA -0.593 54.222 54.840 -0.041 0.000 0.806 93 L CB 1.347 43.356 42.059 -0.083 0.000 1.214 93 L HN 0.517 nan 8.230 nan 0.000 0.426 94 D N 5.806 126.225 120.400 0.033 0.000 2.441 94 D HA 0.257 4.896 4.640 -0.000 0.000 0.221 94 D C -0.185 176.199 176.300 0.140 0.000 1.156 94 D CA -0.014 54.020 54.000 0.057 0.000 0.896 94 D CB 0.178 40.986 40.800 0.014 0.000 1.028 94 D HN 0.423 nan 8.370 nan 0.000 0.509 95 R N 1.259 121.868 120.500 0.181 0.000 0.961 95 R HA -0.215 4.125 4.340 -0.000 0.000 0.431 95 R C -1.572 174.964 176.300 0.392 0.000 1.361 95 R CA 0.060 56.309 56.100 0.249 0.000 1.076 95 R CB -0.912 29.507 30.300 0.198 0.000 3.235 95 R HN 0.546 nan 8.270 nan 0.000 0.516 96 Y N 0.846 121.228 120.300 0.137 0.000 3.133 96 Y HA 0.348 4.898 4.550 -0.000 0.000 0.279 96 Y C 1.110 177.020 175.900 0.017 0.000 1.930 96 Y CA -0.064 58.065 58.100 0.049 0.000 1.059 96 Y CB 0.196 38.719 38.460 0.105 0.000 1.966 96 Y HN 0.155 nan 8.280 nan 0.000 0.435 97 V N 1.417 121.088 119.914 -0.405 0.000 2.392 97 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 97 V C 2.256 178.374 176.094 0.041 0.000 1.059 97 V CA 2.545 64.655 62.300 -0.317 0.000 1.051 97 V CB -1.708 29.741 31.823 -0.622 0.000 0.658 97 V HN 0.733 nan 8.190 nan 0.000 0.455 98 A N -0.462 122.506 122.820 0.246 0.000 2.019 98 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 98 A C 2.484 180.095 177.584 0.045 0.000 1.164 98 A CA 2.050 54.164 52.037 0.127 0.000 0.644 98 A CB -0.638 18.693 19.000 0.551 0.000 0.805 98 A HN 0.503 nan 8.150 nan 0.000 0.449 99 S N 0.261 116.068 115.700 0.178 0.000 2.370 99 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 99 S C 2.007 176.636 174.600 0.048 0.000 1.033 99 S CA 1.552 59.865 58.200 0.188 0.000 1.011 99 S CB -0.425 62.861 63.200 0.142 0.000 0.852 99 S HN 0.700 nan 8.310 nan 0.000 0.457 100 N N 1.304 119.982 118.700 -0.036 0.000 2.188 100 N HA 0.053 4.793 4.740 -0.000 0.000 0.184 100 N C 1.654 177.126 175.510 -0.062 0.000 1.018 100 N CA 1.209 54.249 53.050 -0.017 0.000 0.858 100 N CB -0.464 38.026 38.487 0.004 0.000 0.989 100 N HN 0.384 nan 8.380 nan 0.000 0.426 101 A N 0.286 122.986 122.820 -0.200 0.000 1.897 101 A HA 0.113 4.433 4.320 -0.000 0.000 0.215 101 A C 2.293 179.644 177.584 -0.389 0.000 1.181 101 A CA 1.747 53.583 52.037 -0.335 0.000 0.620 101 A CB -0.892 17.621 19.000 -0.812 0.000 0.821 101 A HN 0.315 nan 8.150 nan 0.000 0.443 102 A N -1.332 121.185 122.820 -0.505 0.000 1.873 102 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 102 A C 2.100 179.357 177.584 -0.545 0.000 1.186 102 A CA 1.533 53.155 52.037 -0.692 0.000 0.616 102 A CB -0.820 17.327 19.000 -1.421 0.000 0.823 102 A HN 0.560 nan 8.150 nan 0.000 0.442 103 Y N 0.580 120.652 120.300 -0.380 0.000 2.263 103 Y HA -0.114 4.436 4.550 -0.000 0.000 0.292 103 Y C 3.029 178.778 175.900 -0.252 0.000 1.130 103 Y CA 1.476 59.403 58.100 -0.289 0.000 1.179 103 Y CB -0.239 38.112 38.460 -0.181 0.000 0.998 103 Y HN 0.270 nan 8.280 nan 0.000 0.532 104 S N -0.208 115.456 115.700 -0.060 0.000 2.355 104 S HA -0.194 4.276 4.470 -0.000 0.000 0.222 104 S C 2.353 176.860 174.600 -0.156 0.000 1.031 104 S CA 1.012 59.146 58.200 -0.111 0.000 0.993 104 S CB -0.667 62.442 63.200 -0.151 0.000 0.859 104 S HN 0.506 nan 8.310 nan 0.000 0.453 105 A N 1.699 124.410 122.820 -0.181 0.000 1.902 105 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 105 A C 2.359 179.834 177.584 -0.182 0.000 1.181 105 A CA 1.745 53.684 52.037 -0.164 0.000 0.623 105 A CB -1.134 17.752 19.000 -0.190 0.000 0.818 105 A HN 0.508 nan 8.150 nan 0.000 0.443 106 A N -0.176 122.490 122.820 -0.256 0.000 1.902 106 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 106 A C 2.230 179.644 177.584 -0.284 0.000 1.181 106 A CA 1.555 53.407 52.037 -0.307 0.000 0.623 106 A CB -0.495 18.274 19.000 -0.385 0.000 0.818 106 A HN 0.545 nan 8.150 nan 0.000 0.443 107 R N -0.804 119.574 120.500 -0.204 0.000 2.152 107 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 107 R C 1.235 177.549 176.300 0.024 0.000 1.117 107 R CA 1.161 57.190 56.100 -0.117 0.000 0.981 107 R CB -0.337 29.899 30.300 -0.106 0.000 0.870 107 R HN 0.500 nan 8.270 nan 0.000 0.451 108 L N -0.697 120.533 121.223 0.013 0.000 2.628 108 L HA 0.136 4.476 4.340 -0.000 0.000 0.229 108 L C -0.326 176.653 176.870 0.182 0.000 1.137 108 L CA -0.073 54.825 54.840 0.097 0.000 0.909 108 L CB -0.145 41.940 42.059 0.043 0.000 1.137 108 L HN 0.254 nan 8.230 nan 0.000 0.470 109 H N -0.566 118.463 119.070 -0.068 0.000 2.820 109 H HA -0.178 4.378 4.556 -0.000 0.000 0.295 109 H C 0.226 175.521 175.328 -0.056 0.000 1.187 109 H CA 0.533 56.543 56.048 -0.063 0.000 1.144 109 H CB -1.694 28.040 29.762 -0.046 0.000 1.354 109 H HN 0.502 nan 8.280 nan 0.000 0.395 110 E N 0.021 120.219 120.200 -0.003 0.000 2.284 110 E HA 0.422 4.772 4.350 -0.000 0.000 0.255 110 E C 0.532 177.095 176.600 -0.062 0.000 1.052 110 E CA -0.872 55.519 56.400 -0.014 0.000 0.904 110 E CB 0.929 30.623 29.700 -0.010 0.000 1.217 110 E HN 0.447 nan 8.360 nan 0.000 0.438 111 N N -0.968 117.702 118.700 -0.050 0.000 2.619 111 N HA 0.338 5.078 4.740 -0.000 0.000 0.294 111 N C 0.208 175.670 175.510 -0.079 0.000 1.279 111 N CA -0.348 52.657 53.050 -0.075 0.000 0.867 111 N CB 0.461 38.918 38.487 -0.050 0.000 1.329 111 N HN 0.418 nan 8.380 nan 0.000 0.557 112 A N -0.536 122.222 122.820 -0.104 0.000 2.032 112 A HA -0.037 4.283 4.320 -0.000 0.000 0.221 112 A C 1.758 179.341 177.584 -0.002 0.000 1.165 112 A CA 2.052 54.022 52.037 -0.111 0.000 0.645 112 A CB -1.400 17.523 19.000 -0.128 0.000 0.807 112 A HN 0.874 nan 8.150 nan 0.000 0.453 113 A N -0.647 122.185 122.820 0.019 0.000 2.307 113 A HA 0.500 4.820 4.320 -0.000 0.000 0.218 113 A C 1.303 178.929 177.584 0.070 0.000 1.228 113 A CA 0.615 52.692 52.037 0.066 0.000 0.857 113 A CB -0.811 18.217 19.000 0.047 0.000 0.897 113 A HN 0.680 nan 8.150 nan 0.000 0.495 114 G N -0.754 108.076 108.800 0.049 0.000 2.611 114 G HA2 0.325 4.285 3.960 -0.000 0.000 0.273 114 G HA3 0.325 4.285 3.960 -0.000 0.000 0.273 114 G C 0.780 175.742 174.900 0.102 0.000 1.305 114 G CA -0.417 44.717 45.100 0.057 0.000 1.010 114 G HN 0.107 nan 8.290 nan 0.000 0.509 115 K N -0.046 120.418 120.400 0.106 0.000 2.025 115 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 115 K C 2.841 179.571 176.600 0.218 0.000 1.049 115 K CA 1.431 57.812 56.287 0.157 0.000 0.933 115 K CB -0.991 31.591 32.500 0.136 0.000 0.714 115 K HN 0.416 nan 8.250 nan 0.000 0.438 116 A N 1.654 124.561 122.820 0.145 0.000 1.908 116 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 116 A C 2.436 180.127 177.584 0.178 0.000 1.181 116 A CA 2.247 54.329 52.037 0.075 0.000 0.627 116 A CB -0.662 18.261 19.000 -0.128 0.000 0.818 116 A HN 0.322 nan 8.150 nan 0.000 0.445 117 A N -0.377 122.520 122.820 0.129 0.000 1.930 117 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 117 A C 2.451 180.308 177.584 0.455 0.000 1.175 117 A CA 1.935 54.076 52.037 0.173 0.000 0.627 117 A CB -0.833 18.180 19.000 0.022 0.000 0.815 117 A HN 1.002 nan 8.150 nan 0.000 0.443 118 A N -1.548 121.492 122.820 0.366 0.000 1.897 118 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 118 A C 1.966 179.740 177.584 0.317 0.000 1.181 118 A CA 1.375 53.611 52.037 0.331 0.000 0.620 118 A CB -0.868 18.276 19.000 0.240 0.000 0.821 118 A HN 0.837 nan 8.150 nan 0.000 0.443 119 W N 0.828 122.219 121.300 0.152 0.000 2.335 119 W HA -0.205 4.454 4.660 -0.000 0.000 0.311 119 W C 1.904 178.482 176.519 0.099 0.000 1.213 119 W CA 2.384 59.811 57.345 0.135 0.000 1.274 119 W CB -0.392 29.186 29.460 0.196 0.000 1.148 119 W HN 0.099 nan 8.180 nan 0.000 0.498 120 V N 0.813 120.892 119.914 0.274 0.000 2.324 120 V HA -0.400 3.720 4.120 -0.000 0.000 0.250 120 V C 2.360 178.385 176.094 -0.115 0.000 1.060 120 V CA 2.521 64.828 62.300 0.012 0.000 1.042 120 V CB -1.239 30.720 31.823 0.227 0.000 0.650 120 V HN 0.388 nan 8.190 nan 0.000 0.450 121 Q N -0.306 119.556 119.800 0.103 0.000 2.084 121 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 121 Q C 2.476 178.420 176.000 -0.092 0.000 0.978 121 Q CA 1.650 57.433 55.803 -0.033 0.000 0.844 121 Q CB -0.075 28.645 28.738 -0.030 0.000 0.898 121 Q HN 0.543 nan 8.270 nan 0.000 0.426 122 R N -0.170 120.269 120.500 -0.102 0.000 2.096 122 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 122 R C 2.140 178.303 176.300 -0.229 0.000 1.127 122 R CA 1.150 57.175 56.100 -0.124 0.000 0.968 122 R CB -0.157 30.089 30.300 -0.090 0.000 0.861 122 R HN 0.354 nan 8.270 nan 0.000 0.440 123 I N 1.015 121.325 120.570 -0.432 0.000 2.235 123 I HA -0.144 4.026 4.170 -0.000 0.000 0.241 123 I C 2.209 178.105 176.117 -0.368 0.000 1.085 123 I CA 1.362 62.372 61.300 -0.483 0.000 1.378 123 I CB -1.077 36.398 38.000 -0.876 0.000 1.076 123 I HN 0.176 nan 8.210 nan 0.000 0.415 124 E N 0.487 120.413 120.200 -0.456 0.000 2.046 124 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 124 E C 2.359 178.744 176.600 -0.358 0.000 0.982 124 E CA 1.229 57.346 56.400 -0.472 0.000 0.800 124 E CB -0.236 29.051 29.700 -0.689 0.000 0.756 124 E HN 0.414 nan 8.360 nan 0.000 0.449 125 F N 0.980 120.821 119.950 -0.181 0.000 2.128 125 F HA -0.064 4.463 4.527 -0.000 0.000 0.295 125 F C 2.568 178.298 175.800 -0.118 0.000 1.100 125 F CA 0.593 58.502 58.000 -0.151 0.000 1.260 125 F CB -0.067 38.825 39.000 -0.180 0.000 1.009 125 F HN 0.029 nan 8.300 nan 0.000 0.476 126 A N 0.472 123.325 122.820 0.055 0.000 1.862 126 A HA -0.017 4.303 4.320 -0.000 0.000 0.211 126 A C 2.136 179.706 177.584 -0.024 0.000 1.220 126 A CA 0.665 52.706 52.037 0.006 0.000 0.616 126 A CB -0.525 18.466 19.000 -0.014 0.000 0.878 126 A HN 0.180 nan 8.150 nan 0.000 0.453 127 R N -0.408 120.054 120.500 -0.064 0.000 2.090 127 R HA 0.102 4.442 4.340 -0.000 0.000 0.228 127 R C 1.691 177.958 176.300 -0.056 0.000 1.110 127 R CA 1.237 57.298 56.100 -0.064 0.000 0.973 127 R CB -0.341 29.903 30.300 -0.093 0.000 0.869 127 R HN 0.442 nan 8.270 nan 0.000 0.440 128 L N -0.846 120.330 121.223 -0.078 0.000 2.477 128 L HA 0.231 4.570 4.340 -0.000 0.000 0.220 128 L C 1.080 177.939 176.870 -0.020 0.000 1.106 128 L CA 0.385 55.189 54.840 -0.060 0.000 0.851 128 L CB 0.222 42.218 42.059 -0.104 0.000 0.994 128 L HN 0.447 nan 8.230 nan 0.000 0.462 129 G N 1.056 109.855 108.800 -0.000 0.000 2.147 129 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 129 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 129 G C 0.137 175.083 174.900 0.078 0.000 1.005 129 G CA -0.255 44.868 45.100 0.038 0.000 0.713 129 G HN 0.201 nan 8.290 nan 0.000 0.515 130 L N 1.157 122.432 121.223 0.087 0.000 2.410 130 L HA 0.311 4.651 4.340 -0.000 0.000 0.273 130 L C -1.551 175.506 176.870 0.312 0.000 1.144 130 L CA -1.787 53.154 54.840 0.169 0.000 0.863 130 L CB 0.680 42.743 42.059 0.007 0.000 1.140 130 L HN -0.065 nan 8.230 nan 0.000 0.463 131 P HA 0.037 nan 4.420 nan 0.000 0.268 131 P C -0.978 176.459 177.300 0.228 0.000 1.204 131 P CA -0.118 63.093 63.100 0.185 0.000 0.768 131 P CB 0.390 32.166 31.700 0.126 0.000 0.842 132 K N 4.893 125.247 120.400 -0.077 0.000 2.298 132 K HA 0.225 4.545 4.320 -0.000 0.000 0.280 132 K C -1.923 174.629 176.600 -0.080 0.000 1.032 132 K CA -1.485 54.602 56.287 -0.332 0.000 0.958 132 K CB -0.157 31.949 32.500 -0.657 0.000 0.978 132 K HN 0.428 nan 8.250 nan 0.000 0.472 133 P HA 0.005 nan 4.420 nan 0.000 0.271 133 P C -0.401 176.841 177.300 -0.098 0.000 1.218 133 P CA -0.126 62.983 63.100 0.016 0.000 0.780 133 P CB 0.843 32.603 31.700 0.100 0.000 0.901 134 D N 0.588 120.938 120.400 -0.083 0.000 2.162 134 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 134 D C -0.002 176.098 176.300 -0.334 0.000 0.967 134 D CA 1.593 55.481 54.000 -0.187 0.000 0.840 134 D CB 0.170 40.926 40.800 -0.074 0.000 0.972 134 D HN 0.453 nan 8.370 nan 0.000 0.482 135 W N 0.568 121.819 121.300 -0.083 0.000 3.022 135 W HA 0.353 5.013 4.660 -0.000 0.000 0.335 135 W C -0.627 175.772 176.519 -0.201 0.000 1.133 135 W CA -0.717 56.567 57.345 -0.102 0.000 1.219 135 W CB 1.509 30.948 29.460 -0.035 0.000 1.409 135 W HN -0.403 nan 8.180 nan 0.000 0.507 136 Q N 2.249 121.988 119.800 -0.101 0.000 2.327 136 Q HA 0.490 4.829 4.340 -0.000 0.000 0.270 136 Q C -0.989 174.861 176.000 -0.251 0.000 1.022 136 Q CA -0.826 54.677 55.803 -0.499 0.000 0.773 136 Q CB 2.474 30.308 28.738 -1.506 0.000 1.251 136 Q HN 0.197 nan 8.270 nan 0.000 0.457 137 V N 3.919 123.793 119.914 -0.068 0.000 2.333 137 V HA 0.223 4.343 4.120 -0.000 0.000 0.274 137 V C -0.457 175.692 176.094 0.092 0.000 1.028 137 V CA -0.695 61.643 62.300 0.062 0.000 0.851 137 V CB 1.019 32.855 31.823 0.022 0.000 1.000 137 V HN 0.568 nan 8.190 nan 0.000 0.456 138 L N 6.695 128.057 121.223 0.231 0.000 2.265 138 L HA 0.482 4.822 4.340 -0.000 0.000 0.288 138 L C -0.328 176.568 176.870 0.042 0.000 1.058 138 L CA -0.191 54.746 54.840 0.162 0.000 0.809 138 L CB 1.127 43.352 42.059 0.277 0.000 1.179 138 L HN 0.602 nan 8.230 nan 0.000 0.429 139 L N 6.341 127.547 121.223 -0.028 0.000 2.422 139 L HA 0.543 4.883 4.340 -0.000 0.000 0.256 139 L C 0.343 177.189 176.870 -0.041 0.000 1.202 139 L CA -0.201 54.625 54.840 -0.023 0.000 1.119 139 L CB -0.233 41.813 42.059 -0.021 0.000 1.383 139 L HN 0.784 nan 8.230 nan 0.000 0.411 140 A N 3.451 126.256 122.820 -0.025 0.000 2.511 140 A HA 0.480 4.799 4.320 -0.000 0.000 0.242 140 A C -0.343 177.233 177.584 -0.013 0.000 1.069 140 A CA 0.144 52.166 52.037 -0.025 0.000 0.763 140 A CB 0.507 19.502 19.000 -0.009 0.000 1.001 140 A HN 0.677 nan 8.150 nan 0.000 0.498 141 V N 3.252 123.160 119.914 -0.010 0.000 2.808 141 V HA 0.606 4.726 4.120 -0.000 0.000 0.308 141 V C 0.287 176.381 176.094 -0.000 0.000 1.099 141 V CA 0.029 62.328 62.300 -0.001 0.000 0.920 141 V CB 2.187 34.014 31.823 0.006 0.000 1.014 141 V HN 1.487 nan 8.190 nan 0.000 0.425 142 S N 5.398 121.097 115.700 -0.001 0.000 2.593 142 S HA 0.520 4.990 4.470 -0.000 0.000 0.269 142 S C 1.415 176.014 174.600 -0.002 0.000 1.334 142 S CA 0.236 58.434 58.200 -0.004 0.000 1.015 142 S CB 1.542 64.740 63.200 -0.004 0.000 0.912 142 S HN 1.820 nan 8.310 nan 0.000 0.541 143 A N 0.961 123.777 122.820 -0.006 0.000 1.902 143 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 143 A C 2.342 179.926 177.584 0.000 0.000 1.181 143 A CA 1.828 53.862 52.037 -0.006 0.000 0.623 143 A CB -1.510 17.481 19.000 -0.015 0.000 0.818 143 A HN 1.110 nan 8.150 nan 0.000 0.443 144 E N -0.392 119.807 120.200 -0.001 0.000 2.051 144 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 144 E C 1.940 178.543 176.600 0.005 0.000 0.991 144 E CA 1.519 57.920 56.400 0.002 0.000 0.799 144 E CB -0.814 28.886 29.700 0.000 0.000 0.748 144 E HN 0.495 nan 8.360 nan 0.000 0.449 145 L N 0.560 121.786 121.223 0.005 0.000 2.093 145 L HA 0.217 4.557 4.340 -0.000 0.000 0.208 145 L C 2.694 179.572 176.870 0.012 0.000 1.085 145 L CA 2.095 56.939 54.840 0.007 0.000 0.755 145 L CB -1.154 40.908 42.059 0.005 0.000 0.904 145 L HN 0.440 nan 8.230 nan 0.000 0.435 146 A N -0.876 121.953 122.820 0.014 0.000 1.855 146 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 146 A C 2.323 179.921 177.584 0.024 0.000 1.191 146 A CA 1.392 53.442 52.037 0.022 0.000 0.613 146 A CB -1.489 17.527 19.000 0.026 0.000 0.829 146 A HN 0.443 nan 8.150 nan 0.000 0.442 147 G N -1.308 107.503 108.800 0.018 0.000 2.501 147 G HA2 0.007 3.967 3.960 -0.000 0.000 0.220 147 G HA3 0.007 3.967 3.960 -0.000 0.000 0.220 147 G C 1.306 176.217 174.900 0.018 0.000 1.114 147 G CA 1.875 46.986 45.100 0.018 0.000 0.757 147 G HN 0.755 nan 8.290 nan 0.000 0.559 148 E N 0.764 120.974 120.200 0.016 0.000 2.099 148 E HA 0.168 4.518 4.350 -0.000 0.000 0.191 148 E C 1.733 178.344 176.600 0.017 0.000 0.962 148 E CA 0.822 57.230 56.400 0.014 0.000 0.826 148 E CB -0.267 29.440 29.700 0.011 0.000 0.788 148 E HN 0.732 nan 8.360 nan 0.000 0.461 163 D N -0.242 120.032 120.400 -0.209 0.000 2.414 163 D HA 0.102 4.742 4.640 -0.000 0.000 0.251 163 D C 0.956 177.181 176.300 -0.126 0.000 1.252 163 D CA -0.444 53.301 54.000 -0.425 0.000 0.999 163 D CB 0.770 41.178 40.800 -0.652 0.000 1.093 163 D HN -0.030 nan 8.370 nan 0.000 0.515 164 N N -0.860 117.788 118.700 -0.086 0.000 2.094 164 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 164 N C 1.452 177.122 175.510 0.268 0.000 1.023 164 N CA 1.211 54.319 53.050 0.096 0.000 0.857 164 N CB -0.495 38.077 38.487 0.143 0.000 1.013 164 N HN 0.418 nan 8.380 nan 0.000 0.426 165 Y N 1.573 121.875 120.300 0.004 0.000 2.184 165 Y HA -0.034 4.516 4.550 -0.000 0.000 0.290 165 Y C 2.190 178.127 175.900 0.063 0.000 1.129 165 Y CA 0.580 58.715 58.100 0.057 0.000 1.144 165 Y CB -0.848 37.649 38.460 0.061 0.000 0.995 165 Y HN 0.268 nan 8.280 nan 0.000 0.513 166 E N -0.121 120.200 120.200 0.202 0.000 2.085 166 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 166 E C 2.506 179.163 176.600 0.095 0.000 0.994 166 E CA 1.604 58.082 56.400 0.130 0.000 0.801 166 E CB -0.429 29.318 29.700 0.078 0.000 0.743 166 E HN 0.447 nan 8.360 nan 0.000 0.453 167 R N 1.850 122.398 120.500 0.080 0.000 2.189 167 R HA -0.058 4.282 4.340 -0.000 0.000 0.218 167 R C 1.247 177.581 176.300 0.056 0.000 1.074 167 R CA 1.403 57.538 56.100 0.059 0.000 0.991 167 R CB -0.838 29.490 30.300 0.048 0.000 0.883 167 R HN 0.062 nan 8.270 nan 0.000 0.457 168 D N 0.398 120.839 120.400 0.069 0.000 2.435 168 D HA 0.371 5.011 4.640 -0.000 0.000 0.230 168 D C 1.210 177.525 176.300 0.025 0.000 1.215 168 D CA 0.433 54.459 54.000 0.043 0.000 0.947 168 D CB 0.895 41.717 40.800 0.037 0.000 1.048 168 D HN 0.314 nan 8.370 nan 0.000 0.512 169 A N 3.691 126.523 122.820 0.019 0.000 1.908 169 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 169 A C 2.121 179.696 177.584 -0.015 0.000 1.181 169 A CA 2.240 54.282 52.037 0.008 0.000 0.627 169 A CB -0.668 18.338 19.000 0.010 0.000 0.818 169 A HN 0.584 nan 8.150 nan 0.000 0.445 170 E N -0.421 119.767 120.200 -0.020 0.000 2.077 170 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 170 E C 1.980 178.522 176.600 -0.095 0.000 0.989 170 E CA 1.612 57.985 56.400 -0.045 0.000 0.800 170 E CB -0.925 28.762 29.700 -0.022 0.000 0.746 170 E HN 0.632 nan 8.360 nan 0.000 0.452 171 L N 0.517 121.683 121.223 -0.095 0.000 2.017 171 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 171 L C 2.441 179.210 176.870 -0.169 0.000 1.073 171 L CA 2.362 57.108 54.840 -0.158 0.000 0.745 171 L CB -0.409 41.565 42.059 -0.143 0.000 0.894 171 L HN 0.301 nan 8.230 nan 0.000 0.432 172 Q N -0.422 119.326 119.800 -0.087 0.000 2.096 172 Q HA -0.302 4.038 4.340 -0.000 0.000 0.204 172 Q C 2.229 178.168 176.000 -0.102 0.000 0.982 172 Q CA 2.192 57.953 55.803 -0.072 0.000 0.850 172 Q CB -0.484 28.260 28.738 0.011 0.000 0.901 172 Q HN 0.737 nan 8.270 nan 0.000 0.422 173 Q N 0.572 120.321 119.800 -0.085 0.000 2.050 173 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 173 Q C 2.104 178.029 176.000 -0.124 0.000 0.980 173 Q CA 1.231 56.985 55.803 -0.082 0.000 0.840 173 Q CB 0.087 28.787 28.738 -0.063 0.000 0.898 173 Q HN 0.254 nan 8.270 nan 0.000 0.424 174 R N -0.673 119.723 120.500 -0.173 0.000 2.120 174 R HA -0.079 4.260 4.340 -0.000 0.000 0.234 174 R C 2.254 178.395 176.300 -0.266 0.000 1.123 174 R CA 1.647 57.614 56.100 -0.221 0.000 0.975 174 R CB -0.257 29.864 30.300 -0.299 0.000 0.866 174 R HN 0.312 nan 8.270 nan 0.000 0.446 175 T N -0.150 114.206 114.554 -0.329 0.000 2.821 175 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 175 T C 1.894 176.427 174.700 -0.279 0.000 1.046 175 T CA 1.392 63.201 62.100 -0.485 0.000 1.139 175 T CB -0.350 68.024 68.868 -0.822 0.000 0.871 175 T HN 0.502 nan 8.240 nan 0.000 0.454 176 G N 1.132 109.860 108.800 -0.121 0.000 2.422 176 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.218 176 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.218 176 G C 1.816 176.705 174.900 -0.017 0.000 1.146 176 G CA 0.857 45.967 45.100 0.016 0.000 0.769 176 G HN 0.570 nan 8.290 nan 0.000 0.547 177 A N 0.121 122.890 122.820 -0.085 0.000 1.898 177 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 177 A C 2.598 180.110 177.584 -0.120 0.000 1.181 177 A CA 1.770 53.752 52.037 -0.092 0.000 0.620 177 A CB -0.568 18.370 19.000 -0.103 0.000 0.819 177 A HN 0.248 nan 8.150 nan 0.000 0.442 178 V N -1.513 118.290 119.914 -0.184 0.000 2.358 178 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 178 V C 2.295 178.256 176.094 -0.222 0.000 1.047 178 V CA 1.892 64.048 62.300 -0.239 0.000 1.035 178 V CB -1.102 30.514 31.823 -0.345 0.000 0.658 178 V HN 0.681 nan 8.190 nan 0.000 0.452 179 Y N 0.475 120.626 120.300 -0.249 0.000 2.114 179 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 179 Y C 2.601 178.309 175.900 -0.320 0.000 1.165 179 Y CA 1.312 59.258 58.100 -0.256 0.000 1.148 179 Y CB -0.386 37.996 38.460 -0.131 0.000 0.972 179 Y HN 0.245 nan 8.280 nan 0.000 0.504 180 A N -0.061 122.734 122.820 -0.041 0.000 1.978 180 A HA -0.202 4.117 4.320 -0.000 0.000 0.220 180 A C 1.980 179.464 177.584 -0.166 0.000 1.170 180 A CA 2.057 54.034 52.037 -0.100 0.000 0.636 180 A CB -0.684 18.281 19.000 -0.058 0.000 0.810 180 A HN 0.417 nan 8.150 nan 0.000 0.448 181 E N -0.584 119.513 120.200 -0.171 0.000 2.170 181 E HA 0.046 4.396 4.350 -0.000 0.000 0.191 181 E C 2.040 178.495 176.600 -0.243 0.000 0.981 181 E CA 0.716 57.016 56.400 -0.168 0.000 0.830 181 E CB -0.485 29.139 29.700 -0.126 0.000 0.775 181 E HN 0.712 nan 8.360 nan 0.000 0.470 182 L N 0.274 121.284 121.223 -0.356 0.000 2.046 182 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 182 L C 2.797 179.169 176.870 -0.830 0.000 1.077 182 L CA 1.441 56.009 54.840 -0.453 0.000 0.747 182 L CB -0.614 41.125 42.059 -0.533 0.000 0.896 182 L HN 0.290 nan 8.230 nan 0.000 0.432 183 A N 0.008 122.129 122.820 -1.165 0.000 1.877 183 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 183 A C 2.521 179.862 177.584 -0.405 0.000 1.186 183 A CA 1.730 53.062 52.037 -1.177 0.000 0.620 183 A CB -0.740 17.929 19.000 -0.551 0.000 0.822 183 A HN 0.395 nan 8.150 nan 0.000 0.443 184 A N -0.782 121.894 122.820 -0.240 0.000 1.969 184 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 184 A C 1.978 179.532 177.584 -0.049 0.000 1.169 184 A CA 1.519 53.503 52.037 -0.089 0.000 0.635 184 A CB -0.442 18.517 19.000 -0.068 0.000 0.810 184 A HN 0.663 nan 8.150 nan 0.000 0.445 185 Q N -1.258 118.501 119.800 -0.069 0.000 2.403 185 Q HA 0.275 4.615 4.340 -0.000 0.000 0.203 185 Q C 0.866 176.910 176.000 0.074 0.000 0.932 185 Q CA 0.213 56.023 55.803 0.012 0.000 0.945 185 Q CB 0.114 28.872 28.738 0.034 0.000 1.045 185 Q HN 0.799 nan 8.270 nan 0.000 0.511 186 G N 1.602 110.449 108.800 0.078 0.000 2.295 186 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.287 186 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.287 186 G C -0.517 174.593 174.900 0.351 0.000 1.055 186 G CA -0.031 45.215 45.100 0.244 0.000 0.922 186 G HN 0.543 nan 8.290 nan 0.000 0.503 187 W N 0.087 121.515 121.300 0.212 0.000 2.322 187 W HA 0.408 5.068 4.660 -0.000 0.000 0.328 187 W C 1.332 178.114 176.519 0.439 0.000 1.395 187 W CA 1.150 58.664 57.345 0.283 0.000 1.267 187 W CB 0.329 29.927 29.460 0.230 0.000 1.259 187 W HN 1.338 nan 8.180 nan 0.000 0.560 188 G N 3.200 111.825 108.800 -0.291 0.000 2.220 188 G HA2 0.012 3.972 3.960 -0.000 0.000 0.269 188 G HA3 0.012 3.972 3.960 -0.000 0.000 0.269 188 G C 0.491 175.278 174.900 -0.189 0.000 0.977 188 G CA 0.355 45.218 45.100 -0.396 0.000 0.634 188 G HN 1.873 nan 8.290 nan 0.000 0.539 189 G N -2.393 106.423 108.800 0.026 0.000 2.350 189 G HA2 0.500 4.460 3.960 -0.000 0.000 0.282 189 G HA3 0.500 4.460 3.960 -0.000 0.000 0.282 189 G C -0.693 174.265 174.900 0.097 0.000 1.314 189 G CA 0.259 45.331 45.100 -0.045 0.000 0.915 189 G HN 1.071 nan 8.290 nan 0.000 0.499 190 R N -1.181 119.252 120.500 -0.111 0.000 2.491 190 R HA 0.543 4.882 4.340 -0.000 0.000 0.283 190 R C -0.690 175.706 176.300 0.160 0.000 1.072 190 R CA 0.122 56.178 56.100 -0.074 0.000 1.048 190 R CB 0.382 30.310 30.300 -0.620 0.000 0.983 190 R HN 0.481 nan 8.270 nan 0.000 0.450 191 W N 1.228 122.658 121.300 0.217 0.000 2.820 191 W HA 0.717 5.377 4.660 -0.000 0.000 0.350 191 W C -0.338 176.425 176.519 0.407 0.000 1.116 191 W CA -0.653 56.893 57.345 0.335 0.000 1.146 191 W CB 1.200 30.796 29.460 0.227 0.000 1.433 191 W HN 0.277 nan 8.180 nan 0.000 0.561 192 L N 1.954 123.512 121.223 0.559 0.000 2.431 192 L HA 0.587 4.927 4.340 -0.000 0.000 0.266 192 L C -1.082 175.937 176.870 0.248 0.000 0.978 192 L CA -1.175 53.847 54.840 0.303 0.000 0.822 192 L CB 2.025 44.123 42.059 0.066 0.000 1.310 192 L HN 0.018 nan 8.230 nan 0.000 0.409 193 V N 3.877 123.891 119.914 0.168 0.000 2.398 193 V HA 0.622 4.741 4.120 -0.000 0.000 0.286 193 V C -0.107 176.020 176.094 0.056 0.000 1.026 193 V CA -0.553 61.818 62.300 0.119 0.000 0.868 193 V CB 1.875 33.752 31.823 0.090 0.000 0.982 193 V HN 0.525 nan 8.190 nan 0.000 0.443 194 V N 2.072 122.007 119.914 0.034 0.000 3.160 194 V HA 1.076 5.196 4.120 -0.000 0.000 0.310 194 V C 0.142 176.235 176.094 -0.001 0.000 1.181 194 V CA -0.369 61.934 62.300 0.004 0.000 1.047 194 V CB 1.797 33.610 31.823 -0.017 0.000 1.068 194 V HN 0.897 nan 8.190 nan 0.000 0.441 195 G N -0.818 107.976 108.800 -0.010 0.000 2.552 195 G HA2 0.638 4.598 3.960 -0.000 0.000 0.324 195 G HA3 0.638 4.598 3.960 -0.000 0.000 0.324 195 G C 0.679 175.571 174.900 -0.014 0.000 1.217 195 G CA -0.393 44.701 45.100 -0.009 0.000 0.989 195 G HN 1.618 nan 8.290 nan 0.000 0.490 196 A N -0.497 122.317 122.820 -0.011 0.000 2.216 196 A HA 0.065 4.385 4.320 -0.000 0.000 0.214 196 A C 1.579 179.154 177.584 -0.016 0.000 1.160 196 A CA 1.852 53.882 52.037 -0.011 0.000 0.725 196 A CB -0.186 18.811 19.000 -0.006 0.000 0.784 196 A HN 0.603 nan 8.150 nan 0.000 0.472 197 D N -1.051 119.339 120.400 -0.017 0.000 2.369 197 D HA 0.067 4.707 4.640 -0.000 0.000 0.211 197 D C 0.574 176.857 176.300 -0.028 0.000 1.077 197 D CA -0.126 53.861 54.000 -0.020 0.000 0.842 197 D CB -0.954 39.836 40.800 -0.016 0.000 0.947 197 D HN 0.082 nan 8.370 nan 0.000 0.509 198 V N 1.550 121.444 119.914 -0.033 0.000 2.872 198 V HA -0.098 4.022 4.120 -0.000 0.000 0.302 198 V C -0.151 175.910 176.094 -0.055 0.000 1.166 198 V CA 0.296 62.569 62.300 -0.045 0.000 1.298 198 V CB 0.297 32.089 31.823 -0.052 0.000 0.894 198 V HN 0.152 nan 8.190 nan 0.000 0.509 199 D N 7.302 127.665 120.400 -0.061 0.000 2.339 199 D HA 0.309 4.949 4.640 -0.000 0.000 0.256 199 D C -1.502 174.740 176.300 -0.097 0.000 1.214 199 D CA -1.440 52.519 54.000 -0.068 0.000 0.877 199 D CB 1.670 42.433 40.800 -0.062 0.000 1.111 199 D HN 0.375 nan 8.370 nan 0.000 0.478 200 P HA -0.118 nan 4.420 nan 0.000 0.216 200 P C 1.365 178.552 177.300 -0.188 0.000 1.157 200 P CA 1.426 64.441 63.100 -0.142 0.000 0.880 200 P CB 0.091 31.723 31.700 -0.112 0.000 0.791 201 G N -0.203 108.511 108.800 -0.145 0.000 2.446 201 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 201 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 201 G C 1.599 176.405 174.900 -0.157 0.000 1.168 201 G CA 0.798 45.810 45.100 -0.147 0.000 0.771 201 G HN 0.243 nan 8.290 nan 0.000 0.551 202 R N -0.635 119.788 120.500 -0.129 0.000 2.092 202 R HA 0.079 4.419 4.340 -0.000 0.000 0.231 202 R C 2.434 178.639 176.300 -0.159 0.000 1.119 202 R CA 0.858 56.887 56.100 -0.119 0.000 0.970 202 R CB -0.487 29.760 30.300 -0.088 0.000 0.864 202 R HN 0.355 nan 8.270 nan 0.000 0.440 203 L N 0.937 122.047 121.223 -0.190 0.000 2.017 203 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 203 L C 2.219 178.892 176.870 -0.328 0.000 1.073 203 L CA 2.009 56.708 54.840 -0.234 0.000 0.745 203 L CB -0.792 41.139 42.059 -0.215 0.000 0.894 203 L HN 0.136 nan 8.230 nan 0.000 0.432 204 A N -0.474 122.073 122.820 -0.455 0.000 1.902 204 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 204 A C 2.444 179.824 177.584 -0.340 0.000 1.181 204 A CA 1.894 53.473 52.037 -0.764 0.000 0.623 204 A CB -1.178 17.247 19.000 -0.960 0.000 0.818 204 A HN 0.597 nan 8.150 nan 0.000 0.443 205 A N -1.153 121.537 122.820 -0.216 0.000 1.930 205 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 205 A C 2.275 179.812 177.584 -0.078 0.000 1.175 205 A CA 2.193 54.171 52.037 -0.098 0.000 0.627 205 A CB -1.123 17.829 19.000 -0.081 0.000 0.815 205 A HN 0.425 nan 8.150 nan 0.000 0.443 206 T N 0.266 114.737 114.554 -0.139 0.000 2.821 206 T HA 0.013 4.363 4.350 -0.000 0.000 0.267 206 T C 1.424 175.987 174.700 -0.229 0.000 1.046 206 T CA 1.199 63.204 62.100 -0.159 0.000 1.139 206 T CB -0.260 68.478 68.868 -0.215 0.000 0.871 206 T HN 0.360 nan 8.240 nan 0.000 0.454 207 L N 0.660 121.721 121.223 -0.270 0.000 2.612 207 L HA 0.369 4.709 4.340 -0.000 0.000 0.230 207 L C 1.393 178.333 176.870 0.117 0.000 1.140 207 L CA -0.645 54.014 54.840 -0.302 0.000 0.896 207 L CB -0.594 41.324 42.059 -0.236 0.000 1.065 207 L HN 0.149 nan 8.230 nan 0.000 0.447 208 A N 0.000 122.909 122.820 0.148 0.000 2.254 208 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 208 A CA 0.000 52.162 52.037 0.208 0.000 0.836 208 A CB 0.000 19.086 19.000 0.144 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486