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 1n5j_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 VSAELAGERS DATA SEQUENCE RGRAQRDPGR ARDNYERDAE 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 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 5.984 127.192 121.223 -0.026 0.000 2.305 2 L HA 0.750 5.085 4.340 -0.008 0.000 0.284 2 L C -1.715 175.145 176.870 -0.017 0.000 1.013 2 L CA -0.156 54.651 54.840 -0.055 0.000 0.819 2 L CB 1.405 43.419 42.059 -0.074 0.000 1.227 2 L HN 0.685 nan 8.230 nan 0.000 0.417 3 I N 4.737 125.288 120.570 -0.030 0.000 2.509 3 I HA 0.724 4.889 4.170 -0.008 0.000 0.293 3 I C -0.257 175.838 176.117 -0.036 0.000 1.020 3 I CA -0.733 60.583 61.300 0.026 0.000 1.088 3 I CB 1.999 40.036 38.000 0.062 0.000 1.267 3 I HN 0.741 nan 8.210 nan 0.000 0.430 4 A N 7.190 129.992 122.820 -0.029 0.000 2.331 4 A HA 0.777 5.092 4.320 -0.008 0.000 0.320 4 A C -0.751 176.827 177.584 -0.010 0.000 1.138 4 A CA -0.511 51.513 52.037 -0.022 0.000 0.790 4 A CB 0.916 19.938 19.000 0.038 0.000 1.206 4 A HN 0.515 nan 8.150 nan 0.000 0.470 5 I N 2.628 123.213 120.570 0.024 0.000 2.321 5 I HA 0.393 4.558 4.170 -0.008 0.000 0.291 5 I C 0.003 176.149 176.117 0.048 0.000 0.998 5 I CA -0.122 61.191 61.300 0.021 0.000 1.227 5 I CB 0.951 38.964 38.000 0.022 0.000 1.368 5 I HN 0.629 nan 8.210 nan 0.000 0.466 6 E N 3.693 123.906 120.200 0.021 0.000 2.320 6 E HA 0.865 5.210 4.350 -0.008 0.000 0.264 6 E C -0.134 176.334 176.600 -0.220 0.000 0.923 6 E CA -0.741 55.661 56.400 0.003 0.000 0.796 6 E CB 3.063 32.840 29.700 0.129 0.000 1.262 6 E HN 0.806 nan 8.360 nan 0.000 0.428 7 G N -0.565 107.994 108.800 -0.401 0.000 2.347 7 G HA2 0.242 4.197 3.960 -0.008 0.000 0.303 7 G HA3 0.242 4.197 3.960 -0.008 0.000 0.303 7 G C -0.411 174.545 174.900 0.093 0.000 1.481 7 G CA -0.364 44.515 45.100 -0.368 0.000 0.914 7 G HN 0.415 nan 8.290 nan 0.000 0.638 8 V N -1.422 118.583 119.914 0.150 0.000 3.441 8 V HA 0.477 4.592 4.120 -0.008 0.000 0.300 8 V C 0.332 176.572 176.094 0.243 0.000 1.091 8 V CA -0.498 61.968 62.300 0.277 0.000 1.099 8 V CB 0.628 32.534 31.823 0.138 0.000 1.138 8 V HN 0.660 nan 8.190 nan 0.000 0.471 9 D N 1.212 121.779 120.400 0.279 0.000 2.425 9 D HA 0.350 4.985 4.640 -0.008 0.000 0.247 9 D C 1.182 177.557 176.300 0.126 0.000 1.147 9 D CA 1.613 55.731 54.000 0.197 0.000 0.879 9 D CB 0.984 41.908 40.800 0.207 0.000 1.179 9 D HN 1.411 nan 8.370 nan 0.000 0.456 10 G N 2.016 110.874 108.800 0.097 0.000 2.143 10 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.248 10 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.248 10 G C 1.026 175.958 174.900 0.053 0.000 0.991 10 G CA 0.427 45.568 45.100 0.068 0.000 0.689 10 G HN 0.664 nan 8.290 nan 0.000 0.522 11 A N -0.478 122.375 122.820 0.055 0.000 2.119 11 A HA 0.527 4.842 4.320 -0.008 0.000 0.216 11 A C 2.551 180.147 177.584 0.020 0.000 1.152 11 A CA 2.065 54.121 52.037 0.032 0.000 0.708 11 A CB -0.313 18.700 19.000 0.021 0.000 0.805 11 A HN 2.491 nan 8.150 nan 0.000 0.460 12 G N -0.893 107.923 108.800 0.026 0.000 2.135 12 G HA2 -0.207 3.748 3.960 -0.008 0.000 0.183 12 G HA3 -0.207 3.748 3.960 -0.008 0.000 0.183 12 G C 0.765 175.673 174.900 0.013 0.000 1.004 12 G CA 0.510 45.620 45.100 0.017 0.000 0.677 12 G HN 0.457 nan 8.290 nan 0.000 0.512 13 K N -0.376 120.036 120.400 0.020 0.000 2.032 13 K HA -0.099 4.216 4.320 -0.008 0.000 0.209 13 K C 2.461 179.070 176.600 0.015 0.000 1.048 13 K CA 1.559 57.857 56.287 0.018 0.000 0.927 13 K CB -0.087 32.433 32.500 0.033 0.000 0.712 13 K HN 0.271 nan 8.250 nan 0.000 0.441 14 R N 0.933 121.445 120.500 0.019 0.000 2.091 14 R HA -0.113 4.222 4.340 -0.008 0.000 0.238 14 R C 2.148 178.451 176.300 0.005 0.000 1.136 14 R CA 2.087 58.194 56.100 0.012 0.000 0.959 14 R CB -0.663 29.646 30.300 0.016 0.000 0.856 14 R HN 0.156 nan 8.270 nan 0.000 0.437 15 T N 0.849 115.406 114.554 0.005 0.000 2.777 15 T HA -0.115 4.230 4.350 -0.008 0.000 0.266 15 T C 1.516 176.211 174.700 -0.009 0.000 1.040 15 T CA 1.227 63.327 62.100 -0.001 0.000 1.141 15 T CB -0.277 68.590 68.868 -0.001 0.000 0.868 15 T HN 0.135 nan 8.240 nan 0.000 0.444 16 L N 1.450 122.667 121.223 -0.009 0.000 2.083 16 L HA -0.007 4.328 4.340 -0.008 0.000 0.209 16 L C 2.377 179.237 176.870 -0.015 0.000 1.083 16 L CA 1.368 56.197 54.840 -0.019 0.000 0.752 16 L CB -0.735 41.313 42.059 -0.018 0.000 0.899 16 L HN 0.065 nan 8.230 nan 0.000 0.433 17 V N 0.220 120.132 119.914 -0.003 0.000 2.332 17 V HA -0.284 3.831 4.120 -0.008 0.000 0.248 17 V C 3.005 179.103 176.094 0.006 0.000 1.055 17 V CA 2.168 64.472 62.300 0.006 0.000 1.038 17 V CB -1.335 30.489 31.823 0.001 0.000 0.651 17 V HN 0.695 nan 8.190 nan 0.000 0.450 18 E N 0.055 120.253 120.200 -0.003 0.000 2.072 18 E HA -0.236 4.109 4.350 -0.008 0.000 0.190 18 E C 2.291 178.885 176.600 -0.010 0.000 0.982 18 E CA 1.592 57.990 56.400 -0.003 0.000 0.803 18 E CB -0.563 29.134 29.700 -0.005 0.000 0.755 18 E HN 0.582 nan 8.360 nan 0.000 0.453 19 K N -0.451 119.934 120.400 -0.024 0.000 2.097 19 K HA 0.048 4.363 4.320 -0.008 0.000 0.205 19 K C 2.300 178.854 176.600 -0.076 0.000 1.050 19 K CA 1.005 57.265 56.287 -0.045 0.000 0.938 19 K CB -0.715 31.754 32.500 -0.051 0.000 0.718 19 K HN 0.396 nan 8.250 nan 0.000 0.442 20 L N 1.078 122.256 121.223 -0.075 0.000 2.056 20 L HA -0.027 4.308 4.340 -0.008 0.000 0.207 20 L C 2.195 179.036 176.870 -0.049 0.000 1.078 20 L CA 1.767 56.522 54.840 -0.143 0.000 0.749 20 L CB -0.755 41.262 42.059 -0.070 0.000 0.901 20 L HN 0.170 nan 8.230 nan 0.000 0.433 21 S N -0.327 115.419 115.700 0.077 0.000 2.370 21 S HA -0.147 4.318 4.470 -0.008 0.000 0.226 21 S C 1.915 176.576 174.600 0.100 0.000 1.033 21 S CA 1.163 59.455 58.200 0.153 0.000 1.011 21 S CB -0.970 62.276 63.200 0.077 0.000 0.852 21 S HN 0.680 nan 8.310 nan 0.000 0.457 22 G N 1.202 110.016 108.800 0.023 0.000 2.418 22 G HA2 -0.057 3.898 3.960 -0.008 0.000 0.217 22 G HA3 -0.057 3.898 3.960 -0.008 0.000 0.217 22 G C 1.549 176.437 174.900 -0.020 0.000 1.158 22 G CA 0.918 46.021 45.100 0.005 0.000 0.771 22 G HN 0.580 nan 8.290 nan 0.000 0.545 23 A N 0.411 123.171 122.820 -0.099 0.000 1.898 23 A HA 0.149 4.464 4.320 -0.008 0.000 0.216 23 A C 2.205 179.708 177.584 -0.135 0.000 1.181 23 A CA 1.201 53.133 52.037 -0.174 0.000 0.620 23 A CB -0.564 18.243 19.000 -0.321 0.000 0.819 23 A HN 0.342 nan 8.150 nan 0.000 0.442 24 F N -0.309 119.627 119.950 -0.023 0.000 2.134 24 F HA -0.178 4.344 4.527 -0.008 0.000 0.299 24 F C 2.701 178.500 175.800 -0.002 0.000 1.097 24 F CA 1.505 59.496 58.000 -0.015 0.000 1.264 24 F CB -0.135 38.858 39.000 -0.013 0.000 1.001 24 F HN 0.108 nan 8.300 nan 0.000 0.479 25 R N 0.014 120.628 120.500 0.189 0.000 2.115 25 R HA -0.100 4.235 4.340 -0.008 0.000 0.230 25 R C 2.353 178.695 176.300 0.070 0.000 1.111 25 R CA 1.003 57.171 56.100 0.113 0.000 0.976 25 R CB -0.595 29.756 30.300 0.086 0.000 0.870 25 R HN 0.247 nan 8.270 nan 0.000 0.445 26 A N 0.873 123.720 122.820 0.045 0.000 2.067 26 A HA -0.022 4.293 4.320 -0.008 0.000 0.219 26 A C 2.013 179.612 177.584 0.026 0.000 1.158 26 A CA 1.505 53.554 52.037 0.020 0.000 0.661 26 A CB -0.231 18.765 19.000 -0.007 0.000 0.801 26 A HN 0.360 nan 8.150 nan 0.000 0.452 27 A N -1.819 121.031 122.820 0.050 0.000 2.307 27 A HA 0.445 4.760 4.320 -0.008 0.000 0.218 27 A C 1.632 179.255 177.584 0.065 0.000 1.228 27 A CA 1.002 53.074 52.037 0.058 0.000 0.857 27 A CB -0.853 18.198 19.000 0.084 0.000 0.897 27 A HN 1.784 nan 8.150 nan 0.000 0.495 28 G N -0.505 108.332 108.800 0.061 0.000 2.143 28 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.249 28 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.249 28 G C 0.209 175.142 174.900 0.054 0.000 0.981 28 G CA 0.256 45.386 45.100 0.049 0.000 0.665 28 G HN 0.625 nan 8.290 nan 0.000 0.528 29 R N 0.712 121.262 120.500 0.083 0.000 2.474 29 R HA 0.560 4.895 4.340 -0.008 0.000 0.295 29 R C 0.655 176.997 176.300 0.070 0.000 0.980 29 R CA 0.147 56.286 56.100 0.065 0.000 0.934 29 R CB 1.293 31.632 30.300 0.065 0.000 1.101 29 R HN 0.423 nan 8.270 nan 0.000 0.469 30 S N 0.974 116.707 115.700 0.055 0.000 2.548 30 S HA 0.386 4.852 4.470 -0.008 0.000 0.277 30 S C 0.096 174.801 174.600 0.174 0.000 1.315 30 S CA -0.763 57.505 58.200 0.114 0.000 1.050 30 S CB 1.191 64.423 63.200 0.053 0.000 0.918 30 S HN 0.258 nan 8.310 nan 0.000 0.497 31 V N 1.691 121.731 119.914 0.209 0.000 2.735 31 V HA 0.869 4.984 4.120 -0.008 0.000 0.310 31 V C 0.035 176.053 176.094 -0.125 0.000 1.061 31 V CA -0.679 61.657 62.300 0.059 0.000 0.913 31 V CB 1.649 33.498 31.823 0.043 0.000 1.005 31 V HN 1.248 nan 8.190 nan 0.000 0.428 32 A N 2.407 124.988 122.820 -0.397 0.000 2.414 32 A HA 0.965 5.280 4.320 -0.008 0.000 0.306 32 A C -0.236 177.153 177.584 -0.327 0.000 1.054 32 A CA -0.380 51.274 52.037 -0.638 0.000 0.724 32 A CB 1.994 20.229 19.000 -1.274 0.000 1.267 32 A HN 1.043 nan 8.150 nan 0.000 0.418 33 T N -0.608 113.797 114.554 -0.249 0.000 2.893 33 T HA 0.705 5.050 4.350 -0.008 0.000 0.291 33 T C -1.086 173.508 174.700 -0.178 0.000 1.028 33 T CA -0.625 61.375 62.100 -0.168 0.000 0.995 33 T CB 1.341 70.146 68.868 -0.105 0.000 1.051 33 T HN 1.360 nan 8.240 nan 0.000 0.470 34 L N 1.867 122.983 121.223 -0.179 0.000 2.455 34 L HA 0.871 5.207 4.340 -0.008 0.000 0.264 34 L C -0.939 175.756 176.870 -0.292 0.000 0.968 34 L CA -0.695 53.992 54.840 -0.254 0.000 0.827 34 L CB 1.774 43.662 42.059 -0.284 0.000 1.317 34 L HN 1.171 nan 8.230 nan 0.000 0.407 35 A N 3.848 126.456 122.820 -0.353 0.000 2.337 35 A HA 0.841 5.156 4.320 -0.008 0.000 0.329 35 A C -1.457 175.834 177.584 -0.488 0.000 1.146 35 A CA -0.304 51.560 52.037 -0.289 0.000 0.800 35 A CB 0.598 19.502 19.000 -0.159 0.000 1.220 35 A HN 0.519 nan 8.150 nan 0.000 0.472 36 F N 1.582 121.490 119.950 -0.070 0.000 2.508 36 F HA 0.551 5.073 4.527 -0.008 0.000 0.325 36 F C -2.163 173.512 175.800 -0.208 0.000 1.090 36 F CA -2.123 55.815 58.000 -0.104 0.000 0.945 36 F CB 2.032 41.028 39.000 -0.007 0.000 1.156 36 F HN 0.316 nan 8.300 nan 0.000 0.463 37 P HA 0.216 nan 4.420 nan 0.000 0.271 37 P C -0.664 176.391 177.300 -0.408 0.000 1.218 37 P CA -0.466 62.536 63.100 -0.164 0.000 0.780 37 P CB 0.537 32.069 31.700 -0.281 0.000 0.901 38 R N 2.362 122.776 120.500 -0.143 0.000 4.164 38 R HA 0.152 4.487 4.340 -0.008 0.000 0.195 38 R C -0.073 176.213 176.300 -0.023 0.000 1.712 38 R CA -0.212 55.793 56.100 -0.158 0.000 1.457 38 R CB -0.859 29.390 30.300 -0.086 0.000 1.387 38 R HN 0.584 nan 8.270 nan 0.000 0.785 39 Y N 0.257 120.585 120.300 0.046 0.000 2.811 39 Y HA -0.143 4.402 4.550 -0.009 0.000 0.334 39 Y C 1.909 177.820 175.900 0.019 0.000 1.247 39 Y CA 0.687 58.812 58.100 0.042 0.000 1.526 39 Y CB 0.575 39.057 38.460 0.038 0.000 1.284 39 Y HN 0.733 nan 8.280 nan 0.000 0.586 40 G N 1.746 110.666 108.800 0.201 0.000 2.320 40 G HA2 -0.337 3.618 3.960 -0.008 0.000 0.242 40 G HA3 -0.337 3.618 3.960 -0.008 0.000 0.242 40 G C 0.802 175.746 174.900 0.074 0.000 1.033 40 G CA 0.658 45.820 45.100 0.103 0.000 0.620 40 G HN 0.650 nan 8.290 nan 0.000 0.517 41 Q N -0.400 119.443 119.800 0.073 0.000 2.352 41 Q HA 0.386 4.721 4.340 -0.008 0.000 0.212 41 Q C 0.844 176.880 176.000 0.060 0.000 0.888 41 Q CA 0.857 56.690 55.803 0.050 0.000 0.934 41 Q CB 0.982 29.736 28.738 0.026 0.000 1.093 41 Q HN 0.451 nan 8.270 nan 0.000 0.523 42 S N -0.168 115.582 115.700 0.084 0.000 2.605 42 S HA 0.254 4.719 4.470 -0.008 0.000 0.308 42 S C 0.757 175.407 174.600 0.083 0.000 1.113 42 S CA -0.570 57.681 58.200 0.084 0.000 1.049 42 S CB 1.638 64.904 63.200 0.111 0.000 1.001 42 S HN -0.006 nan 8.310 nan 0.000 0.480 43 V N 5.246 125.189 119.914 0.048 0.000 2.343 43 V HA -0.133 3.982 4.120 -0.008 0.000 0.247 43 V C 2.822 178.925 176.094 0.014 0.000 1.051 43 V CA 2.473 64.789 62.300 0.027 0.000 1.036 43 V CB -1.241 30.584 31.823 0.004 0.000 0.654 43 V HN 0.960 nan 8.190 nan 0.000 0.451 44 A N 0.052 122.878 122.820 0.010 0.000 1.908 44 A HA -0.181 4.134 4.320 -0.008 0.000 0.218 44 A C 2.434 180.012 177.584 -0.010 0.000 1.181 44 A CA 2.302 54.324 52.037 -0.024 0.000 0.627 44 A CB -0.815 18.174 19.000 -0.018 0.000 0.818 44 A HN 0.584 nan 8.150 nan 0.000 0.445 45 A N -0.114 122.761 122.820 0.093 0.000 1.902 45 A HA -0.170 4.145 4.320 -0.008 0.000 0.217 45 A C 1.790 179.569 177.584 0.324 0.000 1.181 45 A CA 1.897 54.071 52.037 0.229 0.000 0.623 45 A CB -0.591 18.569 19.000 0.266 0.000 0.818 45 A HN 0.464 nan 8.150 nan 0.000 0.443 46 D N 0.111 120.643 120.400 0.221 0.000 2.097 46 D HA -0.112 4.523 4.640 -0.008 0.000 0.195 46 D C 1.865 178.198 176.300 0.055 0.000 0.989 46 D CA 1.140 55.210 54.000 0.117 0.000 0.827 46 D CB -0.375 40.469 40.800 0.073 0.000 0.966 46 D HN 0.510 nan 8.370 nan 0.000 0.456 47 I N 1.079 121.654 120.570 0.008 0.000 2.226 47 I HA -0.259 3.906 4.170 -0.008 0.000 0.245 47 I C 2.443 178.552 176.117 -0.012 0.000 1.100 47 I CA 0.903 62.164 61.300 -0.066 0.000 1.374 47 I CB -0.237 37.617 38.000 -0.244 0.000 1.057 47 I HN -0.071 nan 8.210 nan 0.000 0.413 48 A N 0.944 123.723 122.820 -0.068 0.000 1.883 48 A HA -0.217 4.098 4.320 -0.008 0.000 0.217 48 A C 2.572 180.164 177.584 0.013 0.000 1.186 48 A CA 2.082 54.028 52.037 -0.151 0.000 0.624 48 A CB -0.903 17.799 19.000 -0.496 0.000 0.822 48 A HN 0.436 nan 8.150 nan 0.000 0.444 49 A N -0.345 122.544 122.820 0.114 0.000 1.877 49 A HA -0.190 4.125 4.320 -0.008 0.000 0.216 49 A C 1.910 179.566 177.584 0.120 0.000 1.186 49 A CA 1.799 53.892 52.037 0.093 0.000 0.620 49 A CB -0.608 18.245 19.000 -0.245 0.000 0.822 49 A HN 0.637 nan 8.150 nan 0.000 0.443 50 E N -0.292 119.957 120.200 0.081 0.000 2.110 50 E HA -0.106 4.239 4.350 -0.008 0.000 0.193 50 E C 2.266 178.920 176.600 0.090 0.000 0.988 50 E CA 1.015 57.466 56.400 0.086 0.000 0.804 50 E CB -0.289 29.511 29.700 0.167 0.000 0.745 50 E HN 0.632 nan 8.360 nan 0.000 0.458 51 A N 0.970 123.893 122.820 0.173 0.000 1.902 51 A HA -0.134 4.181 4.320 -0.008 0.000 0.217 51 A C 2.106 179.691 177.584 0.003 0.000 1.181 51 A CA 0.968 53.071 52.037 0.108 0.000 0.623 51 A CB -0.536 18.524 19.000 0.100 0.000 0.818 51 A HN 0.160 nan 8.150 nan 0.000 0.443 52 L N -1.430 119.766 121.223 -0.044 0.000 2.456 52 L HA -0.101 4.234 4.340 -0.008 0.000 0.224 52 L C 1.411 178.131 176.870 -0.250 0.000 1.148 52 L CA 0.830 55.560 54.840 -0.182 0.000 0.825 52 L CB -0.425 41.453 42.059 -0.303 0.000 0.937 52 L HN 0.483 nan 8.230 nan 0.000 0.450 53 H N -0.911 118.120 119.070 -0.065 0.000 2.505 53 H HA 0.247 4.799 4.556 -0.007 0.000 0.289 53 H C 1.316 176.606 175.328 -0.062 0.000 1.052 53 H CA 0.543 56.556 56.048 -0.059 0.000 1.156 53 H CB 0.642 30.362 29.762 -0.070 0.000 1.507 53 H HN 0.260 nan 8.280 nan 0.000 0.548 54 G N 0.021 108.822 108.800 0.002 0.000 2.184 54 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.206 54 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.206 54 G C 0.196 175.055 174.900 -0.067 0.000 0.995 54 G CA -0.197 44.890 45.100 -0.022 0.000 0.651 54 G HN 0.427 nan 8.290 nan 0.000 0.511 55 E N -0.313 119.805 120.200 -0.135 0.000 2.302 55 E HA 0.573 4.918 4.350 -0.008 0.000 0.255 55 E C 0.408 176.847 176.600 -0.269 0.000 1.099 55 E CA -0.855 55.354 56.400 -0.319 0.000 0.929 55 E CB 0.390 29.713 29.700 -0.628 0.000 1.203 55 E HN 0.340 nan 8.360 nan 0.000 0.459 56 H N -0.452 118.613 119.070 -0.008 0.000 2.819 56 H HA -0.191 4.359 4.556 -0.009 0.000 0.315 56 H C 0.909 176.233 175.328 -0.007 0.000 1.242 56 H CA 0.624 56.666 56.048 -0.010 0.000 1.157 56 H CB -2.179 27.572 29.762 -0.017 0.000 1.451 56 H HN 0.951 nan 8.280 nan 0.000 0.430 57 G N 1.475 110.310 108.800 0.058 0.000 2.684 57 G HA2 -0.444 3.511 3.960 -0.008 0.000 0.332 57 G HA3 -0.444 3.511 3.960 -0.008 0.000 0.332 57 G C 0.892 175.815 174.900 0.040 0.000 1.306 57 G CA 1.429 46.553 45.100 0.040 0.000 1.002 57 G HN 0.625 nan 8.290 nan 0.000 0.545 58 D N 0.980 121.402 120.400 0.037 0.000 2.319 58 D HA 0.184 4.819 4.640 -0.008 0.000 0.230 58 D C 2.169 178.491 176.300 0.037 0.000 1.094 58 D CA 0.606 54.625 54.000 0.032 0.000 0.856 58 D CB 0.047 40.861 40.800 0.024 0.000 0.915 58 D HN 0.502 nan 8.370 nan 0.000 0.517 59 L N 0.500 121.752 121.223 0.047 0.000 1.989 59 L HA -0.193 4.142 4.340 -0.008 0.000 0.211 59 L C 2.283 179.175 176.870 0.036 0.000 1.071 59 L CA 1.781 56.644 54.840 0.037 0.000 0.749 59 L CB -0.352 41.733 42.059 0.043 0.000 0.890 59 L HN 0.158 nan 8.230 nan 0.000 0.431 60 A N -0.684 122.162 122.820 0.044 0.000 2.070 60 A HA -0.195 4.120 4.320 -0.008 0.000 0.220 60 A C 2.347 179.982 177.584 0.085 0.000 1.159 60 A CA 1.599 53.669 52.037 0.054 0.000 0.656 60 A CB -0.712 18.309 19.000 0.035 0.000 0.800 60 A HN 0.687 nan 8.150 nan 0.000 0.453 61 S N -0.832 114.907 115.700 0.065 0.000 2.481 61 S HA 0.032 4.498 4.470 -0.008 0.000 0.231 61 S C 1.032 175.671 174.600 0.064 0.000 0.996 61 S CA 0.708 58.947 58.200 0.064 0.000 0.942 61 S CB -0.487 62.740 63.200 0.044 0.000 0.768 61 S HN 0.465 nan 8.310 nan 0.000 0.520 62 S N 0.617 116.353 115.700 0.060 0.000 2.452 62 S HA 0.416 4.881 4.470 -0.008 0.000 0.284 62 S C 0.998 175.642 174.600 0.073 0.000 1.171 62 S CA -0.756 57.481 58.200 0.060 0.000 1.064 62 S CB 1.069 64.296 63.200 0.045 0.000 0.967 62 S HN 0.180 nan 8.310 nan 0.000 0.484 63 V N 6.123 126.082 119.914 0.075 0.000 2.358 63 V HA -0.119 3.996 4.120 -0.008 0.000 0.246 63 V C 1.539 177.574 176.094 -0.098 0.000 1.047 63 V CA 1.739 64.046 62.300 0.012 0.000 1.035 63 V CB -1.007 30.798 31.823 -0.030 0.000 0.658 63 V HN 0.950 nan 8.190 nan 0.000 0.452 64 Y N 0.435 120.629 120.300 -0.177 0.000 2.373 64 Y HA 0.011 4.554 4.550 -0.011 0.000 0.293 64 Y C 2.443 178.253 175.900 -0.151 0.000 1.129 64 Y CA 0.889 58.798 58.100 -0.319 0.000 1.226 64 Y CB -0.724 37.457 38.460 -0.466 0.000 1.000 64 Y HN 0.179 nan 8.280 nan 0.000 0.549 65 A N -0.213 122.638 122.820 0.052 0.000 1.873 65 A HA -0.182 4.133 4.320 -0.008 0.000 0.215 65 A C 2.196 179.772 177.584 -0.013 0.000 1.186 65 A CA 1.688 53.742 52.037 0.028 0.000 0.616 65 A CB -0.541 18.470 19.000 0.017 0.000 0.823 65 A HN 0.238 nan 8.150 nan 0.000 0.442 66 M N -0.292 119.303 119.600 -0.009 0.000 2.117 66 M HA -0.096 4.379 4.480 -0.008 0.000 0.262 66 M C 2.526 178.821 176.300 -0.008 0.000 1.065 66 M CA 1.595 56.859 55.300 -0.060 0.000 1.114 66 M CB -1.611 31.066 32.600 0.127 0.000 1.361 66 M HN 0.484 nan 8.290 nan 0.000 0.408 67 A N -0.260 122.623 122.820 0.105 0.000 1.902 67 A HA -0.148 4.167 4.320 -0.008 0.000 0.217 67 A C 2.328 180.070 177.584 0.263 0.000 1.181 67 A CA 2.300 54.470 52.037 0.223 0.000 0.623 67 A CB -1.150 17.886 19.000 0.060 0.000 0.818 67 A HN 0.495 nan 8.150 nan 0.000 0.443 68 T N 0.486 115.173 114.554 0.223 0.000 2.746 68 T HA -0.073 4.272 4.350 -0.008 0.000 0.267 68 T C 1.790 176.533 174.700 0.073 0.000 1.039 68 T CA 1.398 63.642 62.100 0.240 0.000 1.142 68 T CB -0.367 68.638 68.868 0.228 0.000 0.866 68 T HN 0.379 nan 8.240 nan 0.000 0.444 69 L N -0.344 120.842 121.223 -0.062 0.000 2.046 69 L HA -0.034 4.301 4.340 -0.008 0.000 0.208 69 L C 2.273 179.060 176.870 -0.138 0.000 1.077 69 L CA 1.529 56.264 54.840 -0.174 0.000 0.747 69 L CB -0.609 41.233 42.059 -0.362 0.000 0.896 69 L HN 0.283 nan 8.230 nan 0.000 0.432 70 F N -0.310 119.665 119.950 0.042 0.000 2.234 70 F HA -0.156 4.365 4.527 -0.009 0.000 0.299 70 F C 2.590 178.363 175.800 -0.045 0.000 1.087 70 F CA 0.620 58.626 58.000 0.010 0.000 1.340 70 F CB -0.340 38.661 39.000 0.003 0.000 1.031 70 F HN 0.035 nan 8.300 nan 0.000 0.500 71 A N 0.222 123.119 122.820 0.128 0.000 1.929 71 A HA -0.072 4.243 4.320 -0.008 0.000 0.216 71 A C 2.131 179.702 177.584 -0.023 0.000 1.176 71 A CA 1.008 53.041 52.037 -0.006 0.000 0.628 71 A CB -0.888 18.102 19.000 -0.016 0.000 0.816 71 A HN 0.376 nan 8.150 nan 0.000 0.444 72 L N -0.382 120.848 121.223 0.013 0.000 2.141 72 L HA -0.165 4.170 4.340 -0.008 0.000 0.209 72 L C 2.376 179.262 176.870 0.026 0.000 1.094 72 L CA 1.489 56.333 54.840 0.006 0.000 0.763 72 L CB -0.481 41.581 42.059 0.006 0.000 0.908 72 L HN 0.454 nan 8.230 nan 0.000 0.437 73 D N 0.582 121.020 120.400 0.064 0.000 2.084 73 D HA -0.199 4.436 4.640 -0.008 0.000 0.194 73 D C 2.264 178.651 176.300 0.145 0.000 0.990 73 D CA 1.524 55.603 54.000 0.131 0.000 0.826 73 D CB 0.053 40.986 40.800 0.221 0.000 0.971 73 D HN 0.057 nan 8.370 nan 0.000 0.453 74 R N -0.151 120.363 120.500 0.022 0.000 2.120 74 R HA -0.009 4.326 4.340 -0.008 0.000 0.234 74 R C 2.330 178.622 176.300 -0.014 0.000 1.123 74 R CA 1.059 57.098 56.100 -0.102 0.000 0.975 74 R CB -0.296 29.745 30.300 -0.431 0.000 0.866 74 R HN 0.215 nan 8.270 nan 0.000 0.446 75 A N 0.400 123.200 122.820 -0.034 0.000 1.972 75 A HA -0.074 4.241 4.320 -0.008 0.000 0.219 75 A C 2.154 179.720 177.584 -0.029 0.000 1.169 75 A CA 1.649 53.662 52.037 -0.039 0.000 0.635 75 A CB -0.640 18.331 19.000 -0.048 0.000 0.810 75 A HN 0.456 nan 8.150 nan 0.000 0.446 76 G N -1.694 107.111 108.800 0.008 0.000 2.920 76 G HA2 0.298 4.253 3.960 -0.008 0.000 0.208 76 G HA3 0.298 4.253 3.960 -0.008 0.000 0.208 76 G C 0.982 175.900 174.900 0.029 0.000 1.159 76 G CA 0.834 45.932 45.100 -0.003 0.000 0.784 76 G HN 0.768 nan 8.290 nan 0.000 0.535 77 A N -0.328 122.553 122.820 0.101 0.000 2.431 77 A HA 0.508 4.823 4.320 -0.008 0.000 0.239 77 A C 2.078 179.755 177.584 0.155 0.000 1.230 77 A CA 0.251 52.391 52.037 0.172 0.000 0.928 77 A CB 0.237 19.470 19.000 0.389 0.000 1.006 77 A HN 0.093 nan 8.150 nan 0.000 0.520 78 V N 0.017 119.978 119.914 0.078 0.000 2.252 78 V HA -0.368 3.747 4.120 -0.008 0.000 0.249 78 V C 2.249 178.455 176.094 0.188 0.000 1.056 78 V CA 2.616 64.980 62.300 0.106 0.000 1.022 78 V CB -1.272 30.575 31.823 0.041 0.000 0.641 78 V HN 0.763 nan 8.190 nan 0.000 0.445 79 H N -0.466 118.647 119.070 0.072 0.000 2.353 79 H HA -0.144 4.407 4.556 -0.008 0.000 0.300 79 H C 2.510 177.873 175.328 0.058 0.000 1.090 79 H CA 1.477 57.559 56.048 0.056 0.000 1.327 79 H CB -0.137 29.652 29.762 0.046 0.000 1.383 79 H HN 0.405 nan 8.280 nan 0.000 0.508 80 T N 1.036 115.705 114.554 0.192 0.000 2.708 80 T HA -0.143 4.202 4.350 -0.008 0.000 0.266 80 T C 2.155 176.914 174.700 0.099 0.000 1.037 80 T CA 1.245 63.416 62.100 0.119 0.000 1.146 80 T CB -0.229 68.691 68.868 0.086 0.000 0.865 80 T HN 0.235 nan 8.240 nan 0.000 0.435 81 I N 1.061 121.704 120.570 0.122 0.000 2.142 81 I HA -0.234 3.931 4.170 -0.008 0.000 0.240 81 I C 2.825 178.989 176.117 0.079 0.000 1.078 81 I CA 1.459 62.818 61.300 0.097 0.000 1.343 81 I CB -0.475 37.609 38.000 0.141 0.000 1.046 81 I HN 0.307 nan 8.210 nan 0.000 0.405 82 Q N 0.490 120.351 119.800 0.101 0.000 2.170 82 Q HA -0.148 4.187 4.340 -0.008 0.000 0.203 82 Q C 2.350 178.389 176.000 0.064 0.000 0.976 82 Q CA 1.529 57.379 55.803 0.078 0.000 0.858 82 Q CB -0.427 28.364 28.738 0.088 0.000 0.907 82 Q HN 0.666 nan 8.270 nan 0.000 0.433 83 G N 1.053 109.898 108.800 0.075 0.000 2.402 83 G HA2 -0.206 3.750 3.960 -0.008 0.000 0.216 83 G HA3 -0.206 3.750 3.960 -0.008 0.000 0.216 83 G C 1.412 176.371 174.900 0.099 0.000 1.162 83 G CA 0.437 45.579 45.100 0.071 0.000 0.777 83 G HN 0.168 nan 8.290 nan 0.000 0.539 84 L N 0.056 121.337 121.223 0.097 0.000 2.083 84 L HA -0.109 4.226 4.340 -0.008 0.000 0.209 84 L C 3.006 179.967 176.870 0.153 0.000 1.083 84 L CA 0.675 55.593 54.840 0.130 0.000 0.752 84 L CB -0.557 41.488 42.059 -0.024 0.000 0.899 84 L HN 0.244 nan 8.230 nan 0.000 0.433 85 C N -0.249 119.095 119.300 0.073 0.000 2.422 85 C HA -0.141 4.314 4.460 -0.008 0.000 0.279 85 C C 3.138 178.161 174.990 0.056 0.000 1.305 85 C CA 1.229 60.277 59.018 0.051 0.000 1.757 85 C CB -0.984 26.770 27.740 0.024 0.000 1.962 85 C HN 0.594 nan 8.230 nan 0.000 0.499 86 R N 0.180 120.712 120.500 0.054 0.000 2.297 86 R HA 0.238 4.573 4.340 -0.008 0.000 0.197 86 R C 1.805 178.115 176.300 0.015 0.000 0.943 86 R CA 1.046 57.162 56.100 0.027 0.000 1.038 86 R CB -1.490 28.818 30.300 0.014 0.000 0.957 86 R HN 0.615 nan 8.270 nan 0.000 0.484 87 G N -1.255 107.581 108.800 0.060 0.000 2.762 87 G HA2 0.282 4.237 3.960 -0.008 0.000 0.209 87 G HA3 0.282 4.237 3.960 -0.008 0.000 0.209 87 G C -0.263 174.501 174.900 -0.227 0.000 1.134 87 G CA -0.067 45.000 45.100 -0.054 0.000 0.781 87 G HN 0.446 nan 8.290 nan 0.000 0.528 88 Y N -0.095 120.184 120.300 -0.036 0.000 2.570 88 Y HA 0.400 4.945 4.550 -0.008 0.000 0.345 88 Y C 0.609 176.470 175.900 -0.065 0.000 1.014 88 Y CA -1.410 56.661 58.100 -0.048 0.000 1.063 88 Y CB 1.566 39.993 38.460 -0.055 0.000 1.272 88 Y HN -0.146 nan 8.280 nan 0.000 0.477 89 D N 0.307 120.753 120.400 0.075 0.000 2.117 89 D HA -0.005 4.631 4.640 -0.008 0.000 0.198 89 D C -0.216 176.039 176.300 -0.075 0.000 0.982 89 D CA 1.502 55.495 54.000 -0.012 0.000 0.828 89 D CB 0.336 41.117 40.800 -0.032 0.000 0.967 89 D HN 0.122 nan 8.370 nan 0.000 0.464 90 V N 0.920 120.767 119.914 -0.113 0.000 2.709 90 V HA 0.347 4.462 4.120 -0.008 0.000 0.308 90 V C -0.267 175.718 176.094 -0.182 0.000 1.062 90 V CA -0.822 61.323 62.300 -0.257 0.000 0.901 90 V CB 2.894 34.324 31.823 -0.654 0.000 1.003 90 V HN -0.273 nan 8.190 nan 0.000 0.425 91 V N 5.741 125.555 119.914 -0.166 0.000 2.407 91 V HA 0.532 4.647 4.120 -0.008 0.000 0.291 91 V C -0.368 175.643 176.094 -0.138 0.000 1.018 91 V CA -0.345 61.861 62.300 -0.157 0.000 0.842 91 V CB 1.712 33.462 31.823 -0.121 0.000 0.996 91 V HN 0.695 nan 8.190 nan 0.000 0.426 92 I N 5.909 126.406 120.570 -0.122 0.000 2.354 92 I HA 0.454 4.619 4.170 -0.008 0.000 0.292 92 I C -0.548 175.523 176.117 -0.077 0.000 0.989 92 I CA -0.440 60.818 61.300 -0.070 0.000 1.188 92 I CB 1.554 39.548 38.000 -0.010 0.000 1.342 92 I HN 0.338 nan 8.210 nan 0.000 0.457 93 L N 5.319 126.502 121.223 -0.067 0.000 2.282 93 L HA 0.367 4.702 4.340 -0.008 0.000 0.288 93 L C -0.200 176.691 176.870 0.036 0.000 1.033 93 L CA -0.576 54.248 54.840 -0.026 0.000 0.807 93 L CB 1.372 43.398 42.059 -0.056 0.000 1.209 93 L HN 0.524 nan 8.230 nan 0.000 0.423 94 D N 5.910 126.333 120.400 0.038 0.000 2.441 94 D HA 0.267 4.902 4.640 -0.008 0.000 0.221 94 D C -0.134 176.246 176.300 0.132 0.000 1.156 94 D CA -0.012 54.019 54.000 0.052 0.000 0.896 94 D CB 0.199 41.000 40.800 0.002 0.000 1.028 94 D HN 0.425 nan 8.370 nan 0.000 0.509 95 R N 1.101 121.705 120.500 0.173 0.000 0.930 95 R HA -0.221 4.114 4.340 -0.008 0.000 0.432 95 R C -1.539 174.991 176.300 0.383 0.000 1.364 95 R CA 0.088 56.330 56.100 0.236 0.000 1.105 95 R CB -0.837 29.565 30.300 0.171 0.000 3.282 95 R HN 0.550 nan 8.270 nan 0.000 0.518 96 Y N 0.539 120.912 120.300 0.122 0.000 3.133 96 Y HA 0.334 4.880 4.550 -0.007 0.000 0.279 96 Y C 1.052 176.943 175.900 -0.015 0.000 1.930 96 Y CA -0.026 58.084 58.100 0.016 0.000 1.059 96 Y CB 0.151 38.662 38.460 0.084 0.000 1.966 96 Y HN 0.159 nan 8.280 nan 0.000 0.435 97 V N 1.424 121.035 119.914 -0.506 0.000 2.392 97 V HA -0.278 3.837 4.120 -0.008 0.000 0.249 97 V C 2.265 178.396 176.094 0.062 0.000 1.059 97 V CA 2.618 64.676 62.300 -0.403 0.000 1.051 97 V CB -1.679 29.660 31.823 -0.806 0.000 0.658 97 V HN 0.739 nan 8.190 nan 0.000 0.455 98 A N -0.510 122.514 122.820 0.341 0.000 2.019 98 A HA -0.210 4.105 4.320 -0.008 0.000 0.219 98 A C 2.476 180.161 177.584 0.169 0.000 1.164 98 A CA 2.047 54.304 52.037 0.367 0.000 0.644 98 A CB -0.624 18.826 19.000 0.750 0.000 0.805 98 A HN 0.506 nan 8.150 nan 0.000 0.449 99 S N 0.262 116.098 115.700 0.226 0.000 2.370 99 S HA -0.184 4.281 4.470 -0.008 0.000 0.226 99 S C 2.024 176.657 174.600 0.056 0.000 1.033 99 S CA 1.506 59.827 58.200 0.202 0.000 1.011 99 S CB -0.432 62.840 63.200 0.121 0.000 0.852 99 S HN 0.704 nan 8.310 nan 0.000 0.457 100 N N 1.465 120.155 118.700 -0.017 0.000 2.120 100 N HA 0.007 4.742 4.740 -0.008 0.000 0.188 100 N C 1.698 177.180 175.510 -0.047 0.000 1.024 100 N CA 1.353 54.402 53.050 -0.002 0.000 0.852 100 N CB -0.533 37.972 38.487 0.031 0.000 1.003 100 N HN 0.381 nan 8.380 nan 0.000 0.424 101 A N 0.351 123.081 122.820 -0.150 0.000 1.873 101 A HA 0.056 4.372 4.320 -0.008 0.000 0.215 101 A C 2.320 179.678 177.584 -0.376 0.000 1.186 101 A CA 1.938 53.784 52.037 -0.318 0.000 0.616 101 A CB -1.011 17.512 19.000 -0.796 0.000 0.823 101 A HN 0.342 nan 8.150 nan 0.000 0.442 102 A N -1.357 121.185 122.820 -0.463 0.000 1.858 102 A HA -0.062 4.253 4.320 -0.008 0.000 0.216 102 A C 2.114 179.392 177.584 -0.509 0.000 1.190 102 A CA 1.599 53.246 52.037 -0.650 0.000 0.617 102 A CB -0.848 17.346 19.000 -1.342 0.000 0.827 102 A HN 0.565 nan 8.150 nan 0.000 0.443 103 Y N 0.542 120.606 120.300 -0.394 0.000 2.263 103 Y HA -0.113 4.431 4.550 -0.010 0.000 0.292 103 Y C 3.050 178.767 175.900 -0.304 0.000 1.130 103 Y CA 1.461 59.364 58.100 -0.328 0.000 1.179 103 Y CB -0.315 37.996 38.460 -0.248 0.000 0.998 103 Y HN 0.266 nan 8.280 nan 0.000 0.532 104 S N -0.222 115.419 115.700 -0.098 0.000 2.355 104 S HA -0.208 4.257 4.470 -0.008 0.000 0.222 104 S C 2.351 176.833 174.600 -0.195 0.000 1.031 104 S CA 1.023 59.124 58.200 -0.165 0.000 0.993 104 S CB -0.658 62.419 63.200 -0.205 0.000 0.859 104 S HN 0.511 nan 8.310 nan 0.000 0.453 105 A N 1.673 124.368 122.820 -0.208 0.000 1.877 105 A HA 0.083 4.398 4.320 -0.008 0.000 0.216 105 A C 2.366 179.828 177.584 -0.203 0.000 1.186 105 A CA 1.767 53.692 52.037 -0.188 0.000 0.620 105 A CB -1.156 17.713 19.000 -0.218 0.000 0.822 105 A HN 0.514 nan 8.150 nan 0.000 0.443 106 A N -0.252 122.401 122.820 -0.278 0.000 1.902 106 A HA -0.174 4.141 4.320 -0.008 0.000 0.217 106 A C 2.231 179.625 177.584 -0.316 0.000 1.181 106 A CA 1.523 53.362 52.037 -0.330 0.000 0.623 106 A CB -0.482 18.274 19.000 -0.407 0.000 0.818 106 A HN 0.551 nan 8.150 nan 0.000 0.443 107 R N -0.770 119.585 120.500 -0.242 0.000 2.120 107 R HA 0.011 4.346 4.340 -0.008 0.000 0.234 107 R C 1.299 177.589 176.300 -0.016 0.000 1.123 107 R CA 1.210 57.215 56.100 -0.158 0.000 0.975 107 R CB -0.351 29.860 30.300 -0.148 0.000 0.866 107 R HN 0.491 nan 8.270 nan 0.000 0.446 108 L N -0.313 120.897 121.223 -0.022 0.000 2.592 108 L HA 0.111 4.446 4.340 -0.008 0.000 0.227 108 L C -0.066 176.900 176.870 0.161 0.000 1.127 108 L CA -0.004 54.881 54.840 0.074 0.000 0.884 108 L CB -0.210 41.865 42.059 0.026 0.000 1.065 108 L HN 0.347 nan 8.230 nan 0.000 0.457 109 H N -0.362 118.660 119.070 -0.079 0.000 2.820 109 H HA -0.159 4.395 4.556 -0.003 0.000 0.295 109 H C 0.157 175.445 175.328 -0.066 0.000 1.187 109 H CA 0.461 56.466 56.048 -0.072 0.000 1.144 109 H CB -1.279 28.451 29.762 -0.053 0.000 1.354 109 H HN 0.579 nan 8.280 nan 0.000 0.395 110 E N 0.764 120.956 120.200 -0.013 0.000 2.239 110 E HA 0.291 4.636 4.350 -0.008 0.000 0.261 110 E C 0.564 177.119 176.600 -0.075 0.000 1.016 110 E CA -0.783 55.602 56.400 -0.026 0.000 0.882 110 E CB 0.902 30.589 29.700 -0.023 0.000 1.190 110 E HN 0.399 nan 8.360 nan 0.000 0.415 111 N N -0.688 117.974 118.700 -0.064 0.000 2.671 111 N HA 0.318 5.053 4.740 -0.008 0.000 0.303 111 N C 0.261 175.706 175.510 -0.108 0.000 1.277 111 N CA -0.339 52.656 53.050 -0.091 0.000 0.933 111 N CB 0.292 38.741 38.487 -0.063 0.000 1.190 111 N HN 0.417 nan 8.380 nan 0.000 0.600 112 A N -0.949 121.791 122.820 -0.134 0.000 2.070 112 A HA 0.073 4.388 4.320 -0.008 0.000 0.220 112 A C 1.755 179.300 177.584 -0.065 0.000 1.159 112 A CA 1.676 53.614 52.037 -0.166 0.000 0.656 112 A CB -1.347 17.539 19.000 -0.191 0.000 0.800 112 A HN 0.836 nan 8.150 nan 0.000 0.453 113 A N -0.543 122.267 122.820 -0.017 0.000 2.307 113 A HA 0.502 4.817 4.320 -0.008 0.000 0.218 113 A C 1.264 178.876 177.584 0.047 0.000 1.228 113 A CA 0.576 52.636 52.037 0.039 0.000 0.857 113 A CB -0.761 18.259 19.000 0.032 0.000 0.897 113 A HN 0.619 nan 8.150 nan 0.000 0.495 114 G N -1.030 107.785 108.800 0.025 0.000 2.535 114 G HA2 0.349 4.304 3.960 -0.008 0.000 0.282 114 G HA3 0.349 4.304 3.960 -0.008 0.000 0.282 114 G C 0.789 175.740 174.900 0.085 0.000 1.350 114 G CA -0.432 44.692 45.100 0.040 0.000 1.039 114 G HN 0.070 nan 8.290 nan 0.000 0.509 115 K N -0.224 120.232 120.400 0.095 0.000 2.002 115 K HA -0.099 4.216 4.320 -0.008 0.000 0.209 115 K C 2.852 179.581 176.600 0.216 0.000 1.048 115 K CA 1.501 57.879 56.287 0.152 0.000 0.930 115 K CB -0.869 31.713 32.500 0.137 0.000 0.714 115 K HN 0.408 nan 8.250 nan 0.000 0.438 116 A N 1.549 124.454 122.820 0.141 0.000 1.883 116 A HA -0.129 4.186 4.320 -0.008 0.000 0.217 116 A C 2.445 180.127 177.584 0.163 0.000 1.186 116 A CA 2.319 54.407 52.037 0.084 0.000 0.624 116 A CB -0.701 18.230 19.000 -0.115 0.000 0.822 116 A HN 0.335 nan 8.150 nan 0.000 0.444 117 A N -0.260 122.611 122.820 0.084 0.000 1.902 117 A HA 0.154 4.469 4.320 -0.008 0.000 0.217 117 A C 2.492 180.301 177.584 0.375 0.000 1.181 117 A CA 2.122 54.213 52.037 0.090 0.000 0.623 117 A CB -0.973 17.966 19.000 -0.102 0.000 0.818 117 A HN 1.085 nan 8.150 nan 0.000 0.443 118 A N -1.727 121.291 122.820 0.329 0.000 1.930 118 A HA -0.136 4.179 4.320 -0.008 0.000 0.217 118 A C 1.977 179.757 177.584 0.328 0.000 1.175 118 A CA 1.457 53.692 52.037 0.329 0.000 0.627 118 A CB -0.836 18.310 19.000 0.243 0.000 0.815 118 A HN 0.855 nan 8.150 nan 0.000 0.443 119 W N 0.523 121.923 121.300 0.167 0.000 2.381 119 W HA -0.155 4.505 4.660 -0.001 0.000 0.301 119 W C 1.907 178.501 176.519 0.125 0.000 1.205 119 W CA 2.108 59.549 57.345 0.159 0.000 1.285 119 W CB -0.212 29.391 29.460 0.238 0.000 1.133 119 W HN 0.095 nan 8.180 nan 0.000 0.521 120 V N 0.828 120.959 119.914 0.361 0.000 2.343 120 V HA -0.351 3.764 4.120 -0.008 0.000 0.247 120 V C 2.320 178.416 176.094 0.002 0.000 1.051 120 V CA 2.365 64.746 62.300 0.134 0.000 1.036 120 V CB -1.208 30.781 31.823 0.277 0.000 0.654 120 V HN 0.285 nan 8.190 nan 0.000 0.451 121 Q N 0.482 120.423 119.800 0.234 0.000 2.061 121 Q HA -0.204 4.131 4.340 -0.008 0.000 0.204 121 Q C 2.335 178.330 176.000 -0.008 0.000 0.984 121 Q CA 1.951 57.830 55.803 0.126 0.000 0.846 121 Q CB -0.269 28.573 28.738 0.174 0.000 0.902 121 Q HN 0.528 nan 8.270 nan 0.000 0.421 122 R N -0.399 120.071 120.500 -0.050 0.000 2.073 122 R HA -0.089 4.246 4.340 -0.008 0.000 0.234 122 R C 2.167 178.332 176.300 -0.224 0.000 1.134 122 R CA 1.433 57.465 56.100 -0.113 0.000 0.952 122 R CB -0.334 29.905 30.300 -0.102 0.000 0.850 122 R HN 0.345 nan 8.270 nan 0.000 0.433 123 I N 1.082 121.394 120.570 -0.431 0.000 2.235 123 I HA -0.152 4.013 4.170 -0.008 0.000 0.241 123 I C 2.169 178.070 176.117 -0.359 0.000 1.085 123 I CA 1.449 62.452 61.300 -0.496 0.000 1.378 123 I CB -1.080 36.356 38.000 -0.940 0.000 1.076 123 I HN 0.202 nan 8.210 nan 0.000 0.415 124 E N 0.251 120.207 120.200 -0.408 0.000 2.051 124 E HA -0.110 4.235 4.350 -0.008 0.000 0.189 124 E C 2.347 178.751 176.600 -0.328 0.000 0.979 124 E CA 1.090 57.236 56.400 -0.423 0.000 0.803 124 E CB -0.165 29.165 29.700 -0.618 0.000 0.761 124 E HN 0.392 nan 8.360 nan 0.000 0.451 125 F N 1.087 120.929 119.950 -0.181 0.000 2.094 125 F HA -0.024 4.499 4.527 -0.007 0.000 0.291 125 F C 2.617 178.341 175.800 -0.127 0.000 1.109 125 F CA 0.575 58.479 58.000 -0.161 0.000 1.221 125 F CB -0.136 38.741 39.000 -0.204 0.000 1.014 125 F HN 0.011 nan 8.300 nan 0.000 0.473 126 A N 0.210 123.071 122.820 0.068 0.000 1.855 126 A HA -0.117 4.198 4.320 -0.008 0.000 0.213 126 A C 2.126 179.694 177.584 -0.026 0.000 1.195 126 A CA 1.432 53.472 52.037 0.005 0.000 0.610 126 A CB -0.724 18.266 19.000 -0.017 0.000 0.837 126 A HN 0.272 nan 8.150 nan 0.000 0.444 127 R N -0.464 119.996 120.500 -0.067 0.000 2.057 127 R HA 0.081 4.416 4.340 -0.008 0.000 0.229 127 R C 1.788 178.049 176.300 -0.065 0.000 1.136 127 R CA 1.346 57.402 56.100 -0.074 0.000 0.952 127 R CB -0.330 29.901 30.300 -0.115 0.000 0.848 127 R HN 0.468 nan 8.270 nan 0.000 0.430 128 L N -0.246 120.924 121.223 -0.089 0.000 2.492 128 L HA 0.174 4.509 4.340 -0.008 0.000 0.223 128 L C 1.119 177.969 176.870 -0.033 0.000 1.132 128 L CA 0.611 55.407 54.840 -0.074 0.000 0.850 128 L CB 0.138 42.129 42.059 -0.114 0.000 0.966 128 L HN 0.690 nan 8.230 nan 0.000 0.454 129 G N 0.268 109.063 108.800 -0.008 0.000 2.143 129 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.248 129 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.248 129 G C 0.225 175.171 174.900 0.076 0.000 0.991 129 G CA -0.378 44.743 45.100 0.035 0.000 0.689 129 G HN 0.097 nan 8.290 nan 0.000 0.522 130 L N 1.738 123.009 121.223 0.080 0.000 2.455 130 L HA 0.252 4.587 4.340 -0.008 0.000 0.272 130 L C -1.008 176.039 176.870 0.296 0.000 1.174 130 L CA -0.897 54.035 54.840 0.153 0.000 0.869 130 L CB 0.049 42.103 42.059 -0.008 0.000 1.130 130 L HN 0.117 nan 8.230 nan 0.000 0.474 131 P HA 0.088 nan 4.420 nan 0.000 0.271 131 P C -0.656 176.790 177.300 0.245 0.000 1.216 131 P CA -0.377 62.838 63.100 0.191 0.000 0.776 131 P CB 0.820 32.600 31.700 0.134 0.000 0.881 132 K N 3.932 124.311 120.400 -0.035 0.000 2.322 132 K HA 0.251 4.566 4.320 -0.008 0.000 0.283 132 K C -1.773 174.798 176.600 -0.049 0.000 1.042 132 K CA -1.514 54.635 56.287 -0.231 0.000 0.958 132 K CB 0.049 32.209 32.500 -0.566 0.000 0.984 132 K HN 0.444 nan 8.250 nan 0.000 0.473 133 P HA -0.002 nan 4.420 nan 0.000 0.271 133 P C -0.367 176.873 177.300 -0.100 0.000 1.218 133 P CA -0.119 62.978 63.100 -0.006 0.000 0.780 133 P CB 0.821 32.550 31.700 0.047 0.000 0.901 134 D N 0.846 121.188 120.400 -0.096 0.000 2.144 134 D HA -0.072 4.564 4.640 -0.008 0.000 0.200 134 D C 0.043 176.121 176.300 -0.369 0.000 0.978 134 D CA 1.682 55.551 54.000 -0.217 0.000 0.833 134 D CB 0.148 40.878 40.800 -0.117 0.000 0.961 134 D HN 0.466 nan 8.370 nan 0.000 0.470 135 W N 0.236 121.479 121.300 -0.095 0.000 3.032 135 W HA 0.382 5.037 4.660 -0.009 0.000 0.335 135 W C -0.596 175.790 176.519 -0.222 0.000 1.154 135 W CA -0.728 56.547 57.345 -0.116 0.000 1.204 135 W CB 1.512 30.942 29.460 -0.050 0.000 1.416 135 W HN -0.410 nan 8.180 nan 0.000 0.521 136 Q N 1.992 121.733 119.800 -0.099 0.000 2.290 136 Q HA 0.476 4.812 4.340 -0.008 0.000 0.269 136 Q C -1.156 174.675 176.000 -0.281 0.000 1.016 136 Q CA -0.807 54.682 55.803 -0.522 0.000 0.754 136 Q CB 2.635 30.437 28.738 -1.560 0.000 1.247 136 Q HN 0.206 nan 8.270 nan 0.000 0.451 137 V N 3.734 123.593 119.914 -0.092 0.000 2.350 137 V HA 0.243 4.358 4.120 -0.008 0.000 0.276 137 V C -0.475 175.683 176.094 0.107 0.000 1.028 137 V CA -0.675 61.659 62.300 0.056 0.000 0.860 137 V CB 1.059 32.889 31.823 0.012 0.000 0.990 137 V HN 0.564 nan 8.190 nan 0.000 0.453 138 L N 6.971 128.354 121.223 0.266 0.000 2.261 138 L HA 0.493 4.828 4.340 -0.008 0.000 0.289 138 L C -0.411 176.487 176.870 0.047 0.000 1.059 138 L CA -0.236 54.717 54.840 0.189 0.000 0.816 138 L CB 1.075 43.304 42.059 0.283 0.000 1.191 138 L HN 0.608 nan 8.230 nan 0.000 0.431 139 L N 6.330 127.537 121.223 -0.027 0.000 2.356 139 L HA 0.561 4.896 4.340 -0.008 0.000 0.282 139 L C 0.195 177.039 176.870 -0.043 0.000 1.132 139 L CA -0.131 54.694 54.840 -0.025 0.000 0.923 139 L CB -0.029 42.016 42.059 -0.024 0.000 1.278 139 L HN 0.774 nan 8.230 nan 0.000 0.436 140 A N 5.306 128.111 122.820 -0.024 0.000 2.362 140 A HA 0.639 4.954 4.320 -0.008 0.000 0.276 140 A C -0.330 177.246 177.584 -0.013 0.000 1.153 140 A CA 0.110 52.132 52.037 -0.024 0.000 0.813 140 A CB 0.268 19.261 19.000 -0.011 0.000 1.081 140 A HN 1.011 nan 8.150 nan 0.000 0.507 141 V N 0.461 120.369 119.914 -0.011 0.000 3.114 141 V HA 0.805 4.920 4.120 -0.008 0.000 0.308 141 V C 0.088 176.181 176.094 -0.001 0.000 1.168 141 V CA -0.387 61.911 62.300 -0.003 0.000 1.015 141 V CB 1.230 33.054 31.823 0.002 0.000 1.050 141 V HN 1.309 nan 8.190 nan 0.000 0.433 142 S N 1.755 117.455 115.700 0.000 0.000 2.560 142 S HA 0.482 4.947 4.470 -0.008 0.000 0.284 142 S C 1.383 175.984 174.600 0.003 0.000 1.327 142 S CA 0.149 58.349 58.200 -0.001 0.000 1.055 142 S CB 1.160 64.360 63.200 -0.000 0.000 0.868 142 S HN 2.053 nan 8.310 nan 0.000 0.506 143 A N 2.734 125.554 122.820 -0.001 0.000 1.940 143 A HA 0.032 4.347 4.320 -0.008 0.000 0.219 143 A C 2.395 179.984 177.584 0.008 0.000 1.176 143 A CA 1.937 53.976 52.037 0.002 0.000 0.631 143 A CB -1.887 17.107 19.000 -0.009 0.000 0.814 143 A HN 1.194 nan 8.150 nan 0.000 0.446 144 E N -0.781 119.422 120.200 0.006 0.000 2.031 144 E HA 0.027 4.372 4.350 -0.008 0.000 0.193 144 E C 2.392 179.000 176.600 0.013 0.000 0.994 144 E CA 2.371 58.776 56.400 0.008 0.000 0.800 144 E CB -1.610 28.093 29.700 0.005 0.000 0.752 144 E HN 1.278 nan 8.360 nan 0.000 0.447 145 L N 0.597 121.827 121.223 0.011 0.000 2.046 145 L HA 0.414 4.750 4.340 -0.008 0.000 0.208 145 L C 3.094 179.976 176.870 0.020 0.000 1.077 145 L CA 2.828 57.676 54.840 0.013 0.000 0.747 145 L CB -1.700 40.365 42.059 0.010 0.000 0.896 145 L HN 0.733 nan 8.230 nan 0.000 0.432 146 A N -0.059 122.775 122.820 0.023 0.000 1.902 146 A HA 0.060 4.375 4.320 -0.008 0.000 0.217 146 A C 2.769 180.377 177.584 0.041 0.000 1.181 146 A CA 1.911 53.969 52.037 0.034 0.000 0.623 146 A CB -1.412 17.612 19.000 0.040 0.000 0.818 146 A HN 0.950 nan 8.150 nan 0.000 0.443 147 G N -0.924 107.898 108.800 0.036 0.000 2.408 147 G HA2 -0.105 3.850 3.960 -0.008 0.000 0.217 147 G HA3 -0.105 3.850 3.960 -0.008 0.000 0.217 147 G C 1.438 176.358 174.900 0.035 0.000 1.150 147 G CA 1.179 46.303 45.100 0.039 0.000 0.776 147 G HN 0.495 nan 8.290 nan 0.000 0.542 148 E N -0.148 120.068 120.200 0.027 0.000 2.106 148 E HA -0.065 4.280 4.350 -0.008 0.000 0.192 148 E C 2.477 179.094 176.600 0.027 0.000 0.984 148 E CA 1.049 57.463 56.400 0.024 0.000 0.806 148 E CB -0.246 29.465 29.700 0.018 0.000 0.750 148 E HN 0.649 nan 8.360 nan 0.000 0.458 149 R N 0.429 120.947 120.500 0.030 0.000 2.092 149 R HA -0.074 4.261 4.340 -0.008 0.000 0.231 149 R C 2.503 178.827 176.300 0.039 0.000 1.119 149 R CA 1.640 57.759 56.100 0.032 0.000 0.970 149 R CB -0.260 30.059 30.300 0.032 0.000 0.864 149 R HN 0.199 nan 8.270 nan 0.000 0.440 150 S N 0.437 116.165 115.700 0.047 0.000 2.368 150 S HA -0.066 4.399 4.470 -0.008 0.000 0.224 150 S C 1.819 176.448 174.600 0.049 0.000 1.029 150 S CA 1.133 59.366 58.200 0.056 0.000 0.988 150 S CB -0.136 63.104 63.200 0.067 0.000 0.838 150 S HN 0.412 nan 8.310 nan 0.000 0.462 151 R N 0.554 121.079 120.500 0.041 0.000 2.081 151 R HA -0.039 4.297 4.340 -0.008 0.000 0.235 151 R C 2.671 178.990 176.300 0.031 0.000 1.131 151 R CA 1.212 57.333 56.100 0.035 0.000 0.960 151 R CB -0.804 29.514 30.300 0.030 0.000 0.856 151 R HN 0.470 nan 8.270 nan 0.000 0.436 152 G N 1.020 109.837 108.800 0.029 0.000 2.418 152 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.217 152 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.217 152 G C 1.429 176.345 174.900 0.027 0.000 1.158 152 G CA 0.446 45.560 45.100 0.025 0.000 0.771 152 G HN 0.241 nan 8.290 nan 0.000 0.545 153 R N 0.396 120.915 120.500 0.032 0.000 2.081 153 R HA -0.010 4.325 4.340 -0.008 0.000 0.235 153 R C 3.022 179.342 176.300 0.034 0.000 1.131 153 R CA 1.235 57.355 56.100 0.034 0.000 0.960 153 R CB -0.357 29.969 30.300 0.043 0.000 0.856 153 R HN 0.357 nan 8.270 nan 0.000 0.436 154 A N 0.661 123.505 122.820 0.039 0.000 1.969 154 A HA -0.158 4.157 4.320 -0.008 0.000 0.218 154 A C 1.996 179.597 177.584 0.029 0.000 1.169 154 A CA 1.042 53.102 52.037 0.039 0.000 0.635 154 A CB -0.202 18.825 19.000 0.046 0.000 0.810 154 A HN 0.185 nan 8.150 nan 0.000 0.445 155 Q N -0.224 119.591 119.800 0.025 0.000 2.119 155 Q HA -0.152 4.183 4.340 -0.008 0.000 0.201 155 Q C 2.053 178.062 176.000 0.016 0.000 0.972 155 Q CA 1.849 57.664 55.803 0.020 0.000 0.847 155 Q CB -0.257 28.492 28.738 0.018 0.000 0.903 155 Q HN 0.933 nan 8.270 nan 0.000 0.433 156 R N -0.420 120.090 120.500 0.017 0.000 2.362 156 R HA 0.197 4.532 4.340 -0.008 0.000 0.227 156 R C -0.206 176.101 176.300 0.013 0.000 0.905 156 R CA 0.127 56.235 56.100 0.013 0.000 1.067 156 R CB 0.561 30.869 30.300 0.013 0.000 1.078 156 R HN -0.179 nan 8.270 nan 0.000 0.516 157 D N 1.478 121.887 120.400 0.015 0.000 2.402 157 D HA 0.177 4.812 4.640 -0.008 0.000 0.252 157 D C -1.887 174.420 176.300 0.011 0.000 1.294 157 D CA -2.255 51.753 54.000 0.013 0.000 0.948 157 D CB 2.195 43.005 40.800 0.016 0.000 1.202 157 D HN -0.123 nan 8.370 nan 0.000 0.561 158 P HA -0.031 nan 4.420 nan 0.000 0.222 158 P C 1.115 178.408 177.300 -0.011 0.000 1.147 158 P CA 0.516 63.616 63.100 -0.001 0.000 0.790 158 P CB 0.364 32.061 31.700 -0.005 0.000 0.780 159 G N -0.237 108.554 108.800 -0.014 0.000 2.985 159 G HA2 -0.048 3.907 3.960 -0.008 0.000 0.209 159 G HA3 -0.048 3.907 3.960 -0.008 0.000 0.209 159 G C 1.146 176.031 174.900 -0.026 0.000 1.165 159 G CA -0.200 44.880 45.100 -0.032 0.000 0.776 159 G HN 0.272 nan 8.290 nan 0.000 0.541 160 R N 0.282 120.785 120.500 0.006 0.000 2.776 160 R HA 0.422 4.757 4.340 -0.008 0.000 0.391 160 R C 0.441 176.784 176.300 0.073 0.000 1.116 160 R CA -0.364 55.759 56.100 0.038 0.000 1.056 160 R CB 0.980 31.306 30.300 0.044 0.000 1.369 160 R HN 0.184 nan 8.270 nan 0.000 0.590 161 A N 1.394 124.263 122.820 0.081 0.000 2.466 161 A HA 0.166 4.481 4.320 -0.008 0.000 0.238 161 A C 0.370 178.061 177.584 0.179 0.000 1.074 161 A CA 0.022 52.127 52.037 0.114 0.000 0.774 161 A CB 0.351 19.420 19.000 0.116 0.000 1.015 161 A HN 0.394 nan 8.150 nan 0.000 0.498 162 R N 0.322 120.885 120.500 0.105 0.000 2.679 162 R HA 0.297 4.632 4.340 -0.008 0.000 0.269 162 R C -0.377 175.893 176.300 -0.050 0.000 1.076 162 R CA 0.201 56.338 56.100 0.061 0.000 1.160 162 R CB 0.381 30.708 30.300 0.044 0.000 1.054 162 R HN 0.914 nan 8.270 nan 0.000 0.507 163 D N -0.493 119.805 120.400 -0.170 0.000 2.569 163 D HA 0.031 4.666 4.640 -0.008 0.000 0.266 163 D C 0.450 176.650 176.300 -0.166 0.000 1.164 163 D CA -0.744 52.995 54.000 -0.435 0.000 1.071 163 D CB 0.190 40.620 40.800 -0.617 0.000 1.183 163 D HN 0.341 nan 8.370 nan 0.000 0.613 164 N N -1.662 116.941 118.700 -0.162 0.000 2.149 164 N HA -0.231 4.504 4.740 -0.008 0.000 0.188 164 N C 1.271 176.903 175.510 0.205 0.000 1.019 164 N CA 1.465 54.525 53.050 0.016 0.000 0.857 164 N CB -0.190 38.313 38.487 0.028 0.000 0.997 164 N HN 0.371 nan 8.380 nan 0.000 0.426 165 Y N 0.908 121.216 120.300 0.012 0.000 2.220 165 Y HA 0.026 4.570 4.550 -0.010 0.000 0.291 165 Y C 2.168 178.114 175.900 0.077 0.000 1.129 165 Y CA 0.791 58.935 58.100 0.073 0.000 1.161 165 Y CB -0.769 37.756 38.460 0.110 0.000 0.997 165 Y HN 0.254 nan 8.280 nan 0.000 0.522 166 E N -0.076 120.256 120.200 0.219 0.000 2.153 166 E HA -0.172 4.173 4.350 -0.008 0.000 0.194 166 E C 2.020 178.678 176.600 0.097 0.000 0.988 166 E CA 0.857 57.343 56.400 0.144 0.000 0.811 166 E CB -0.138 29.622 29.700 0.100 0.000 0.746 166 E HN 0.413 nan 8.360 nan 0.000 0.466 167 R N 0.646 121.193 120.500 0.079 0.000 2.275 167 R HA 0.000 4.335 4.340 -0.008 0.000 0.199 167 R C 0.383 176.717 176.300 0.057 0.000 0.989 167 R CA 0.289 56.422 56.100 0.056 0.000 1.016 167 R CB 0.169 30.492 30.300 0.039 0.000 0.918 167 R HN -0.025 nan 8.270 nan 0.000 0.473 168 D N 0.558 121.002 120.400 0.074 0.000 2.479 168 D HA 0.172 4.807 4.640 -0.008 0.000 0.218 168 D C 0.706 177.023 176.300 0.030 0.000 1.131 168 D CA -0.171 53.859 54.000 0.051 0.000 0.916 168 D CB 1.121 41.956 40.800 0.057 0.000 1.022 168 D HN 0.102 nan 8.370 nan 0.000 0.515 169 A N 3.851 126.683 122.820 0.021 0.000 1.908 169 A HA -0.204 4.111 4.320 -0.008 0.000 0.218 169 A C 1.870 179.444 177.584 -0.016 0.000 1.181 169 A CA 1.304 53.346 52.037 0.009 0.000 0.627 169 A CB -0.146 18.860 19.000 0.010 0.000 0.818 169 A HN 0.457 nan 8.150 nan 0.000 0.445 170 E N -0.474 119.713 120.200 -0.021 0.000 2.110 170 E HA -0.138 4.207 4.350 -0.008 0.000 0.193 170 E C 1.859 178.398 176.600 -0.103 0.000 0.988 170 E CA 1.046 57.417 56.400 -0.048 0.000 0.804 170 E CB -0.437 29.249 29.700 -0.024 0.000 0.745 170 E HN 0.539 nan 8.360 nan 0.000 0.458 171 L N 0.686 121.847 121.223 -0.103 0.000 2.046 171 L HA -0.187 4.148 4.340 -0.008 0.000 0.208 171 L C 1.881 178.637 176.870 -0.190 0.000 1.077 171 L CA 1.780 56.517 54.840 -0.173 0.000 0.747 171 L CB -0.414 41.559 42.059 -0.144 0.000 0.896 171 L HN 0.028 nan 8.230 nan 0.000 0.432 172 Q N -0.240 119.498 119.800 -0.103 0.000 2.135 172 Q HA -0.245 4.090 4.340 -0.008 0.000 0.204 172 Q C 2.193 178.126 176.000 -0.112 0.000 0.981 172 Q CA 2.090 57.840 55.803 -0.088 0.000 0.856 172 Q CB -0.365 28.374 28.738 0.001 0.000 0.902 172 Q HN 0.722 nan 8.270 nan 0.000 0.425 173 Q N 0.013 119.756 119.800 -0.095 0.000 2.046 173 Q HA -0.081 4.255 4.340 -0.008 0.000 0.200 173 Q C 2.174 178.097 176.000 -0.129 0.000 0.975 173 Q CA 0.930 56.680 55.803 -0.088 0.000 0.836 173 Q CB -0.162 28.536 28.738 -0.067 0.000 0.896 173 Q HN 0.291 nan 8.270 nan 0.000 0.428 174 R N 0.038 120.430 120.500 -0.180 0.000 2.120 174 R HA -0.069 4.266 4.340 -0.008 0.000 0.234 174 R C 2.272 178.411 176.300 -0.269 0.000 1.123 174 R CA 1.521 57.487 56.100 -0.224 0.000 0.975 174 R CB -0.316 29.802 30.300 -0.303 0.000 0.866 174 R HN 0.244 nan 8.270 nan 0.000 0.446 175 T N -0.045 114.307 114.554 -0.336 0.000 2.777 175 T HA -0.091 4.254 4.350 -0.008 0.000 0.266 175 T C 1.897 176.434 174.700 -0.272 0.000 1.040 175 T CA 1.463 63.272 62.100 -0.485 0.000 1.141 175 T CB -0.390 67.988 68.868 -0.816 0.000 0.868 175 T HN 0.516 nan 8.240 nan 0.000 0.444 176 G N 1.063 109.795 108.800 -0.113 0.000 2.422 176 G HA2 -0.057 3.898 3.960 -0.008 0.000 0.218 176 G HA3 -0.057 3.898 3.960 -0.008 0.000 0.218 176 G C 1.804 176.700 174.900 -0.008 0.000 1.146 176 G CA 0.895 46.013 45.100 0.030 0.000 0.769 176 G HN 0.575 nan 8.290 nan 0.000 0.547 177 A N 0.064 122.834 122.820 -0.083 0.000 1.930 177 A HA 0.122 4.437 4.320 -0.008 0.000 0.217 177 A C 2.578 180.089 177.584 -0.122 0.000 1.175 177 A CA 1.706 53.688 52.037 -0.092 0.000 0.627 177 A CB -0.514 18.425 19.000 -0.102 0.000 0.815 177 A HN 0.246 nan 8.150 nan 0.000 0.443 178 V N -1.571 118.230 119.914 -0.187 0.000 2.427 178 V HA -0.271 3.845 4.120 -0.008 0.000 0.248 178 V C 2.267 178.218 176.094 -0.238 0.000 1.051 178 V CA 1.732 63.884 62.300 -0.246 0.000 1.048 178 V CB -1.044 30.573 31.823 -0.343 0.000 0.666 178 V HN 0.684 nan 8.190 nan 0.000 0.456 179 Y N 0.474 120.624 120.300 -0.250 0.000 2.128 179 Y HA -0.308 4.238 4.550 -0.007 0.000 0.284 179 Y C 2.579 178.273 175.900 -0.344 0.000 1.154 179 Y CA 1.306 59.247 58.100 -0.265 0.000 1.149 179 Y CB -0.321 38.057 38.460 -0.137 0.000 0.976 179 Y HN 0.249 nan 8.280 nan 0.000 0.505 180 A N 0.115 122.899 122.820 -0.060 0.000 1.940 180 A HA -0.235 4.080 4.320 -0.008 0.000 0.219 180 A C 1.955 179.431 177.584 -0.180 0.000 1.176 180 A CA 1.984 53.950 52.037 -0.117 0.000 0.631 180 A CB -0.582 18.377 19.000 -0.068 0.000 0.814 180 A HN 0.545 nan 8.150 nan 0.000 0.446 181 E N -0.217 119.876 120.200 -0.178 0.000 2.072 181 E HA -0.116 4.229 4.350 -0.008 0.000 0.191 181 E C 1.983 178.440 176.600 -0.238 0.000 0.985 181 E CA 1.023 57.320 56.400 -0.171 0.000 0.801 181 E CB -0.300 29.312 29.700 -0.147 0.000 0.750 181 E HN 0.627 nan 8.360 nan 0.000 0.452 182 L N 0.787 121.800 121.223 -0.351 0.000 2.012 182 L HA -0.239 4.096 4.340 -0.008 0.000 0.210 182 L C 2.640 179.072 176.870 -0.731 0.000 1.073 182 L CA 1.238 55.815 54.840 -0.439 0.000 0.748 182 L CB -0.555 41.190 42.059 -0.524 0.000 0.891 182 L HN 0.155 nan 8.230 nan 0.000 0.431 183 A N -0.095 122.071 122.820 -1.089 0.000 1.902 183 A HA -0.167 4.148 4.320 -0.008 0.000 0.217 183 A C 2.528 179.909 177.584 -0.338 0.000 1.181 183 A CA 1.721 53.118 52.037 -1.067 0.000 0.623 183 A CB -0.752 17.919 19.000 -0.549 0.000 0.818 183 A HN 0.414 nan 8.150 nan 0.000 0.443 184 A N 0.173 122.863 122.820 -0.218 0.000 1.972 184 A HA -0.191 4.124 4.320 -0.008 0.000 0.219 184 A C 2.066 179.631 177.584 -0.030 0.000 1.169 184 A CA 1.750 53.740 52.037 -0.079 0.000 0.635 184 A CB -0.562 18.397 19.000 -0.068 0.000 0.810 184 A HN 0.808 nan 8.150 nan 0.000 0.446 185 Q N -1.808 117.970 119.800 -0.037 0.000 2.319 185 Q HA 0.410 4.745 4.340 -0.008 0.000 0.202 185 Q C 0.839 176.905 176.000 0.110 0.000 0.896 185 Q CA 0.478 56.307 55.803 0.044 0.000 0.942 185 Q CB -0.308 28.473 28.738 0.070 0.000 1.083 185 Q HN 0.838 nan 8.270 nan 0.000 0.510 186 G N 1.454 110.331 108.800 0.127 0.000 2.295 186 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.287 186 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.287 186 G C -0.580 174.562 174.900 0.403 0.000 1.055 186 G CA 0.097 45.385 45.100 0.314 0.000 0.922 186 G HN 0.595 nan 8.290 nan 0.000 0.503 187 W N 0.073 121.521 121.300 0.248 0.000 2.397 187 W HA 0.410 5.066 4.660 -0.007 0.000 0.327 187 W C 1.337 178.120 176.519 0.441 0.000 1.421 187 W CA 1.260 58.780 57.345 0.291 0.000 1.288 187 W CB 0.316 29.913 29.460 0.229 0.000 1.312 187 W HN 1.354 nan 8.180 nan 0.000 0.559 188 G N 3.203 111.882 108.800 -0.200 0.000 2.212 188 G HA2 0.041 3.996 3.960 -0.008 0.000 0.266 188 G HA3 0.041 3.996 3.960 -0.008 0.000 0.266 188 G C 0.411 175.180 174.900 -0.219 0.000 0.978 188 G CA 0.152 45.020 45.100 -0.387 0.000 0.632 188 G HN 1.824 nan 8.290 nan 0.000 0.537 189 G N -1.632 107.165 108.800 -0.005 0.000 2.369 189 G HA2 0.494 4.449 3.960 -0.008 0.000 0.293 189 G HA3 0.494 4.449 3.960 -0.008 0.000 0.293 189 G C -0.569 174.371 174.900 0.067 0.000 1.301 189 G CA 0.200 45.259 45.100 -0.067 0.000 0.913 189 G HN 0.854 nan 8.290 nan 0.000 0.540 190 R N -0.784 119.662 120.500 -0.090 0.000 2.491 190 R HA 0.457 4.793 4.340 -0.008 0.000 0.283 190 R C -0.796 175.600 176.300 0.159 0.000 1.072 190 R CA -0.123 55.968 56.100 -0.014 0.000 1.048 190 R CB 0.396 30.467 30.300 -0.382 0.000 0.983 190 R HN 0.475 nan 8.270 nan 0.000 0.450 191 W N 3.882 125.293 121.300 0.185 0.000 2.736 191 W HA 0.482 5.137 4.660 -0.008 0.000 0.355 191 W C -1.010 175.703 176.519 0.324 0.000 1.102 191 W CA -0.605 56.903 57.345 0.272 0.000 1.164 191 W CB 1.203 30.785 29.460 0.202 0.000 1.422 191 W HN 0.299 nan 8.180 nan 0.000 0.572 192 L N 1.999 123.541 121.223 0.531 0.000 2.438 192 L HA 0.646 4.981 4.340 -0.008 0.000 0.270 192 L C -1.320 175.707 176.870 0.262 0.000 0.972 192 L CA -0.783 54.250 54.840 0.322 0.000 0.831 192 L CB 1.769 43.916 42.059 0.147 0.000 1.273 192 L HN 0.151 nan 8.230 nan 0.000 0.405 193 V N 5.414 125.441 119.914 0.188 0.000 2.370 193 V HA 0.740 4.855 4.120 -0.008 0.000 0.283 193 V C -0.171 175.963 176.094 0.067 0.000 1.023 193 V CA -0.499 61.881 62.300 0.132 0.000 0.857 193 V CB 1.594 33.476 31.823 0.099 0.000 0.985 193 V HN 0.617 nan 8.190 nan 0.000 0.443 194 V N 2.313 122.253 119.914 0.043 0.000 3.074 194 V HA 1.078 5.194 4.120 -0.008 0.000 0.314 194 V C 0.253 176.349 176.094 0.003 0.000 1.117 194 V CA -0.282 62.025 62.300 0.011 0.000 1.014 194 V CB 1.791 33.609 31.823 -0.009 0.000 1.057 194 V HN 0.852 nan 8.190 nan 0.000 0.438 195 G N -0.471 108.325 108.800 -0.005 0.000 2.705 195 G HA2 0.621 4.576 3.960 -0.008 0.000 0.299 195 G HA3 0.621 4.576 3.960 -0.008 0.000 0.299 195 G C 0.805 175.697 174.900 -0.012 0.000 1.315 195 G CA -0.347 44.748 45.100 -0.007 0.000 1.045 195 G HN 1.528 nan 8.290 nan 0.000 0.517 196 A N -0.470 122.344 122.820 -0.010 0.000 2.067 196 A HA 0.007 4.322 4.320 -0.008 0.000 0.219 196 A C 1.686 179.261 177.584 -0.015 0.000 1.158 196 A CA 2.122 54.153 52.037 -0.011 0.000 0.661 196 A CB -0.304 18.692 19.000 -0.007 0.000 0.801 196 A HN 0.591 nan 8.150 nan 0.000 0.452 197 D N -0.735 119.655 120.400 -0.016 0.000 2.328 197 D HA 0.107 4.743 4.640 -0.008 0.000 0.221 197 D C 0.505 176.789 176.300 -0.026 0.000 1.072 197 D CA -0.138 53.850 54.000 -0.019 0.000 0.850 197 D CB -0.945 39.846 40.800 -0.015 0.000 0.922 197 D HN 0.119 nan 8.370 nan 0.000 0.516 198 V N 0.952 120.848 119.914 -0.030 0.000 2.788 198 V HA -0.033 4.082 4.120 -0.008 0.000 0.307 198 V C -0.227 175.835 176.094 -0.053 0.000 1.069 198 V CA 0.079 62.354 62.300 -0.042 0.000 1.173 198 V CB 0.663 32.458 31.823 -0.047 0.000 0.925 198 V HN 0.137 nan 8.190 nan 0.000 0.492 199 D N 6.613 126.976 120.400 -0.061 0.000 2.316 199 D HA 0.399 5.034 4.640 -0.008 0.000 0.245 199 D C -1.669 174.571 176.300 -0.101 0.000 1.171 199 D CA -1.622 52.336 54.000 -0.071 0.000 0.856 199 D CB 1.848 42.610 40.800 -0.063 0.000 1.090 199 D HN 0.359 nan 8.370 nan 0.000 0.476 200 P HA -0.073 nan 4.420 nan 0.000 0.216 200 P C 1.293 178.470 177.300 -0.205 0.000 1.150 200 P CA 0.979 63.984 63.100 -0.158 0.000 0.843 200 P CB 0.221 31.843 31.700 -0.131 0.000 0.787 201 G N -0.170 108.537 108.800 -0.155 0.000 2.404 201 G HA2 -0.223 3.733 3.960 -0.008 0.000 0.215 201 G HA3 -0.223 3.733 3.960 -0.008 0.000 0.215 201 G C 1.641 176.447 174.900 -0.157 0.000 1.174 201 G CA 0.426 45.434 45.100 -0.154 0.000 0.780 201 G HN 0.220 nan 8.290 nan 0.000 0.537 202 R N -0.668 119.756 120.500 -0.127 0.000 2.115 202 R HA 0.093 4.428 4.340 -0.008 0.000 0.226 202 R C 2.425 178.634 176.300 -0.152 0.000 1.100 202 R CA 0.669 56.700 56.100 -0.114 0.000 0.980 202 R CB -0.398 29.853 30.300 -0.082 0.000 0.875 202 R HN 0.349 nan 8.270 nan 0.000 0.445 203 L N 0.821 121.934 121.223 -0.183 0.000 2.056 203 L HA -0.056 4.279 4.340 -0.008 0.000 0.207 203 L C 2.198 178.885 176.870 -0.305 0.000 1.078 203 L CA 1.845 56.551 54.840 -0.223 0.000 0.749 203 L CB -0.562 41.374 42.059 -0.205 0.000 0.901 203 L HN 0.089 nan 8.230 nan 0.000 0.433 204 A N -0.703 121.866 122.820 -0.419 0.000 1.969 204 A HA -0.020 4.295 4.320 -0.008 0.000 0.218 204 A C 2.411 179.849 177.584 -0.244 0.000 1.169 204 A CA 1.504 53.135 52.037 -0.677 0.000 0.635 204 A CB -0.964 17.408 19.000 -1.047 0.000 0.810 204 A HN 0.560 nan 8.150 nan 0.000 0.445 205 A N -0.965 121.751 122.820 -0.173 0.000 1.898 205 A HA -0.039 4.276 4.320 -0.008 0.000 0.216 205 A C 2.279 179.829 177.584 -0.057 0.000 1.181 205 A CA 2.119 54.115 52.037 -0.068 0.000 0.620 205 A CB -1.127 17.834 19.000 -0.065 0.000 0.819 205 A HN 0.400 nan 8.150 nan 0.000 0.442 206 T N 0.535 115.010 114.554 -0.132 0.000 2.821 206 T HA -0.047 4.298 4.350 -0.008 0.000 0.267 206 T C 1.741 176.269 174.700 -0.287 0.000 1.046 206 T CA 1.468 63.462 62.100 -0.176 0.000 1.139 206 T CB -0.315 68.400 68.868 -0.255 0.000 0.871 206 T HN 0.368 nan 8.240 nan 0.000 0.454 207 L N 0.189 121.203 121.223 -0.349 0.000 2.179 207 L HA 0.238 4.573 4.340 -0.008 0.000 0.208 207 L C 1.725 178.637 176.870 0.069 0.000 1.096 207 L CA 0.037 54.620 54.840 -0.429 0.000 0.779 207 L CB -0.568 41.341 42.059 -0.250 0.000 0.922 207 L HN 0.180 nan 8.230 nan 0.000 0.443 208 A N 0.000 122.937 122.820 0.195 0.000 2.254 208 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 208 A CA 0.000 52.166 52.037 0.215 0.000 0.836 208 A CB 0.000 19.177 19.000 0.295 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486