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 1w2h_1_B 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 RGXXXXXXXX ARDNYERDAE LQQRTGAVYA ELAAQGWGGR WLVVGADVDP DATA SEQUENCE GRLAATLAP 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 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.044 0.000 1.302 2 L N 6.240 127.439 121.223 -0.039 0.000 2.319 2 L HA 0.725 5.065 4.340 0.000 0.000 0.281 2 L C -1.703 175.151 176.870 -0.027 0.000 1.005 2 L CA -0.168 54.633 54.840 -0.064 0.000 0.828 2 L CB 1.483 43.485 42.059 -0.095 0.000 1.227 2 L HN 0.674 nan 8.230 nan 0.000 0.415 3 I N 4.730 125.287 120.570 -0.021 0.000 2.433 3 I HA 0.693 4.863 4.170 0.000 0.000 0.292 3 I C -0.158 175.940 176.117 -0.032 0.000 1.001 3 I CA -0.729 60.597 61.300 0.044 0.000 1.119 3 I CB 1.953 40.016 38.000 0.104 0.000 1.289 3 I HN 0.734 nan 8.210 nan 0.000 0.438 4 A N 7.536 130.333 122.820 -0.038 0.000 2.303 4 A HA 0.746 5.066 4.320 0.000 0.000 0.320 4 A C -0.627 176.943 177.584 -0.023 0.000 1.192 4 A CA -0.528 51.482 52.037 -0.045 0.000 0.821 4 A CB 0.769 19.755 19.000 -0.023 0.000 1.188 4 A HN 0.521 nan 8.150 nan 0.000 0.492 5 I N 2.538 123.116 120.570 0.014 0.000 2.331 5 I HA 0.409 4.579 4.170 0.000 0.000 0.292 5 I C 0.116 176.252 176.117 0.032 0.000 0.998 5 I CA -0.105 61.202 61.300 0.011 0.000 1.267 5 I CB 0.878 38.890 38.000 0.019 0.000 1.386 5 I HN 0.623 nan 8.210 nan 0.000 0.476 6 E N 3.499 123.693 120.200 -0.011 0.000 2.339 6 E HA 0.868 5.218 4.350 0.000 0.000 0.262 6 E C -0.160 176.325 176.600 -0.192 0.000 0.934 6 E CA -0.752 55.622 56.400 -0.043 0.000 0.802 6 E CB 2.990 32.658 29.700 -0.053 0.000 1.275 6 E HN 0.816 nan 8.360 nan 0.000 0.427 7 G N -0.661 107.959 108.800 -0.299 0.000 2.350 7 G HA2 0.255 4.215 3.960 0.000 0.000 0.304 7 G HA3 0.255 4.215 3.960 0.000 0.000 0.304 7 G C -0.548 174.465 174.900 0.187 0.000 1.421 7 G CA -0.348 44.633 45.100 -0.199 0.000 0.934 7 G HN 0.419 nan 8.290 nan 0.000 0.632 8 V N -1.334 118.699 119.914 0.198 0.000 3.385 8 V HA 0.610 4.730 4.120 0.000 0.000 0.301 8 V C 0.828 177.067 176.094 0.242 0.000 1.082 8 V CA -0.130 62.334 62.300 0.274 0.000 1.085 8 V CB 1.451 33.369 31.823 0.158 0.000 1.152 8 V HN 0.918 nan 8.190 nan 0.000 0.465 9 D N 0.786 121.354 120.400 0.279 0.000 2.455 9 D HA 0.253 4.893 4.640 0.000 0.000 0.241 9 D C 1.123 177.500 176.300 0.128 0.000 1.138 9 D CA 1.069 55.184 54.000 0.193 0.000 0.877 9 D CB 0.956 41.869 40.800 0.188 0.000 1.187 9 D HN 1.531 nan 8.370 nan 0.000 0.451 10 G N 2.635 111.494 108.800 0.098 0.000 2.179 10 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 10 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 10 G C 1.036 175.971 174.900 0.059 0.000 0.977 10 G CA 0.742 45.885 45.100 0.071 0.000 0.641 10 G HN 0.848 nan 8.290 nan 0.000 0.533 11 A N -0.149 122.711 122.820 0.067 0.000 2.015 11 A HA 0.473 4.793 4.320 0.000 0.000 0.219 11 A C 2.592 180.194 177.584 0.030 0.000 1.163 11 A CA 2.287 54.351 52.037 0.045 0.000 0.646 11 A CB -0.447 18.579 19.000 0.044 0.000 0.806 11 A HN 2.547 nan 8.150 nan 0.000 0.448 12 G N -1.116 107.704 108.800 0.034 0.000 2.226 12 G HA2 -0.171 3.789 3.960 0.000 0.000 0.176 12 G HA3 -0.171 3.789 3.960 0.000 0.000 0.176 12 G C 0.552 175.462 174.900 0.017 0.000 1.042 12 G CA 0.469 45.583 45.100 0.022 0.000 0.732 12 G HN 0.457 nan 8.290 nan 0.000 0.494 13 K N -0.522 119.894 120.400 0.028 0.000 2.062 13 K HA 0.052 4.372 4.320 0.000 0.000 0.205 13 K C 2.504 179.115 176.600 0.019 0.000 1.051 13 K CA 0.995 57.296 56.287 0.024 0.000 0.941 13 K CB -0.016 32.509 32.500 0.042 0.000 0.719 13 K HN 0.361 nan 8.250 nan 0.000 0.440 14 R N 0.959 121.474 120.500 0.025 0.000 2.094 14 R HA -0.178 4.162 4.340 0.000 0.000 0.239 14 R C 2.023 178.327 176.300 0.006 0.000 1.137 14 R CA 2.253 58.364 56.100 0.018 0.000 0.943 14 R CB -0.454 29.860 30.300 0.024 0.000 0.850 14 R HN 0.116 nan 8.270 nan 0.000 0.433 15 T N 1.832 116.389 114.554 0.005 0.000 2.622 15 T HA -0.188 4.162 4.350 0.000 0.000 0.266 15 T C 1.705 176.396 174.700 -0.015 0.000 1.047 15 T CA 1.480 63.577 62.100 -0.005 0.000 1.159 15 T CB -0.394 68.471 68.868 -0.005 0.000 0.863 15 T HN 0.219 nan 8.240 nan 0.000 0.422 16 L N 1.441 122.654 121.223 -0.017 0.000 2.081 16 L HA -0.092 4.248 4.340 0.000 0.000 0.212 16 L C 2.361 179.211 176.870 -0.032 0.000 1.080 16 L CA 1.483 56.305 54.840 -0.031 0.000 0.754 16 L CB -0.778 41.264 42.059 -0.028 0.000 0.893 16 L HN 0.108 nan 8.230 nan 0.000 0.433 17 V N -0.278 119.627 119.914 -0.014 0.000 2.427 17 V HA -0.259 3.861 4.120 0.000 0.000 0.248 17 V C 2.454 178.543 176.094 -0.008 0.000 1.051 17 V CA 1.985 64.282 62.300 -0.004 0.000 1.048 17 V CB -0.609 31.215 31.823 0.001 0.000 0.666 17 V HN 0.541 nan 8.190 nan 0.000 0.456 18 E N 0.569 120.760 120.200 -0.014 0.000 2.028 18 E HA -0.184 4.166 4.350 0.000 0.000 0.191 18 E C 2.536 179.119 176.600 -0.028 0.000 0.988 18 E CA 1.558 57.949 56.400 -0.015 0.000 0.799 18 E CB -0.342 29.350 29.700 -0.013 0.000 0.755 18 E HN 0.643 nan 8.360 nan 0.000 0.447 19 K N 1.308 121.682 120.400 -0.044 0.000 2.032 19 K HA -0.148 4.173 4.320 0.000 0.000 0.209 19 K C 2.015 178.545 176.600 -0.116 0.000 1.048 19 K CA 1.590 57.835 56.287 -0.069 0.000 0.927 19 K CB -1.184 31.274 32.500 -0.071 0.000 0.712 19 K HN 0.023 nan 8.250 nan 0.000 0.441 20 L N 0.810 121.951 121.223 -0.136 0.000 2.083 20 L HA -0.042 4.298 4.340 0.000 0.000 0.209 20 L C 2.726 179.471 176.870 -0.208 0.000 1.083 20 L CA 2.305 56.984 54.840 -0.268 0.000 0.752 20 L CB -0.605 41.334 42.059 -0.201 0.000 0.899 20 L HN 0.481 nan 8.230 nan 0.000 0.433 21 S N -0.776 114.920 115.700 -0.008 0.000 2.359 21 S HA -0.159 4.311 4.470 0.000 0.000 0.224 21 S C 2.076 176.717 174.600 0.069 0.000 1.035 21 S CA 1.418 59.682 58.200 0.106 0.000 1.018 21 S CB -0.804 62.429 63.200 0.054 0.000 0.876 21 S HN 0.619 nan 8.310 nan 0.000 0.448 22 G N 0.897 109.693 108.800 -0.007 0.000 2.433 22 G HA2 -0.067 3.893 3.960 0.000 0.000 0.216 22 G HA3 -0.067 3.893 3.960 0.000 0.000 0.216 22 G C 1.758 176.641 174.900 -0.027 0.000 1.186 22 G CA 1.059 46.153 45.100 -0.010 0.000 0.779 22 G HN 0.740 nan 8.290 nan 0.000 0.543 23 A N 0.364 123.112 122.820 -0.119 0.000 1.917 23 A HA -0.023 4.297 4.320 0.000 0.000 0.219 23 A C 2.263 179.796 177.584 -0.086 0.000 1.182 23 A CA 1.615 53.553 52.037 -0.165 0.000 0.633 23 A CB -0.647 18.162 19.000 -0.318 0.000 0.819 23 A HN 0.405 nan 8.150 nan 0.000 0.448 24 F N -0.762 119.176 119.950 -0.020 0.000 2.146 24 F HA -0.147 4.380 4.527 0.000 0.000 0.298 24 F C 2.734 178.535 175.800 0.001 0.000 1.096 24 F CA 1.229 59.222 58.000 -0.011 0.000 1.275 24 F CB -0.134 38.859 39.000 -0.012 0.000 1.008 24 F HN 0.122 nan 8.300 nan 0.000 0.480 25 R N 0.186 120.804 120.500 0.195 0.000 2.092 25 R HA -0.112 4.228 4.340 0.000 0.000 0.231 25 R C 2.413 178.760 176.300 0.078 0.000 1.119 25 R CA 1.020 57.190 56.100 0.117 0.000 0.970 25 R CB -0.614 29.737 30.300 0.085 0.000 0.864 25 R HN 0.248 nan 8.270 nan 0.000 0.440 26 A N 1.374 124.229 122.820 0.058 0.000 1.902 26 A HA -0.079 4.241 4.320 0.000 0.000 0.217 26 A C 2.161 179.770 177.584 0.042 0.000 1.181 26 A CA 1.625 53.682 52.037 0.034 0.000 0.623 26 A CB -0.511 18.494 19.000 0.008 0.000 0.818 26 A HN 0.369 nan 8.150 nan 0.000 0.443 27 A N -1.265 121.594 122.820 0.064 0.000 2.261 27 A HA 0.405 4.725 4.320 0.000 0.000 0.208 27 A C 1.596 179.222 177.584 0.069 0.000 1.223 27 A CA 1.077 53.156 52.037 0.069 0.000 0.833 27 A CB -1.395 17.665 19.000 0.100 0.000 0.830 27 A HN 1.981 nan 8.150 nan 0.000 0.483 28 G N -0.532 108.307 108.800 0.064 0.000 2.198 28 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 28 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 28 G C 0.028 174.960 174.900 0.053 0.000 1.042 28 G CA 0.255 45.385 45.100 0.051 0.000 0.791 28 G HN 0.630 nan 8.290 nan 0.000 0.502 29 R N 0.721 121.266 120.500 0.075 0.000 2.371 29 R HA 0.472 4.812 4.340 0.000 0.000 0.312 29 R C 0.723 177.061 176.300 0.064 0.000 0.980 29 R CA 0.071 56.201 56.100 0.050 0.000 0.867 29 R CB 1.308 31.623 30.300 0.025 0.000 1.163 29 R HN 0.542 nan 8.270 nan 0.000 0.492 30 S N 1.200 116.941 115.700 0.068 0.000 2.573 30 S HA 0.112 4.582 4.470 0.000 0.000 0.297 30 S C 0.333 175.030 174.600 0.161 0.000 1.280 30 S CA -0.461 57.822 58.200 0.138 0.000 1.061 30 S CB 0.708 63.988 63.200 0.133 0.000 0.812 30 S HN 0.247 nan 8.310 nan 0.000 0.500 31 V N 2.273 122.283 119.914 0.161 0.000 2.789 31 V HA 0.848 4.968 4.120 0.000 0.000 0.311 31 V C 0.134 176.117 176.094 -0.185 0.000 1.073 31 V CA -0.443 61.869 62.300 0.021 0.000 0.921 31 V CB 1.774 33.630 31.823 0.054 0.000 1.009 31 V HN 1.290 nan 8.190 nan 0.000 0.426 32 A N 2.407 124.998 122.820 -0.382 0.000 2.386 32 A HA 0.970 5.290 4.320 0.000 0.000 0.311 32 A C -0.235 177.173 177.584 -0.293 0.000 1.068 32 A CA -0.362 51.310 52.037 -0.609 0.000 0.743 32 A CB 1.977 20.295 19.000 -1.138 0.000 1.258 32 A HN 1.039 nan 8.150 nan 0.000 0.429 33 T N -0.573 113.843 114.554 -0.231 0.000 2.893 33 T HA 0.704 5.054 4.350 0.000 0.000 0.291 33 T C -1.069 173.538 174.700 -0.155 0.000 1.028 33 T CA -0.619 61.394 62.100 -0.146 0.000 0.995 33 T CB 1.314 70.128 68.868 -0.091 0.000 1.051 33 T HN 1.349 nan 8.240 nan 0.000 0.470 34 L N 1.748 122.881 121.223 -0.149 0.000 2.445 34 L HA 0.904 5.244 4.340 0.000 0.000 0.262 34 L C -0.988 175.732 176.870 -0.249 0.000 0.974 34 L CA -0.708 53.999 54.840 -0.222 0.000 0.822 34 L CB 1.816 43.727 42.059 -0.246 0.000 1.339 34 L HN 1.195 nan 8.230 nan 0.000 0.409 35 A N 3.364 125.980 122.820 -0.339 0.000 2.355 35 A HA 0.878 5.198 4.320 0.000 0.000 0.324 35 A C -1.578 175.703 177.584 -0.505 0.000 1.117 35 A CA -0.328 51.547 52.037 -0.269 0.000 0.785 35 A CB 0.844 19.761 19.000 -0.139 0.000 1.254 35 A HN 0.514 nan 8.150 nan 0.000 0.453 36 F N 0.816 120.718 119.950 -0.080 0.000 2.551 36 F HA 0.564 5.091 4.527 -0.000 0.000 0.316 36 F C -2.257 173.388 175.800 -0.258 0.000 1.089 36 F CA -2.059 55.856 58.000 -0.142 0.000 0.915 36 F CB 2.180 41.159 39.000 -0.034 0.000 1.186 36 F HN 0.297 nan 8.300 nan 0.000 0.456 37 P HA 0.210 nan 4.420 nan 0.000 0.271 37 P C -0.745 176.223 177.300 -0.553 0.000 1.218 37 P CA -0.433 62.502 63.100 -0.275 0.000 0.780 37 P CB 0.505 32.000 31.700 -0.342 0.000 0.901 38 R N 2.692 123.062 120.500 -0.215 0.000 3.688 38 R HA 0.140 4.480 4.340 0.000 0.000 0.194 38 R C -0.124 176.119 176.300 -0.095 0.000 1.677 38 R CA -0.148 55.815 56.100 -0.227 0.000 1.351 38 R CB -0.855 29.362 30.300 -0.139 0.000 1.338 38 R HN 0.562 nan 8.270 nan 0.000 0.731 39 Y N 0.298 120.623 120.300 0.041 0.000 2.702 39 Y HA -0.034 4.516 4.550 -0.000 0.000 0.336 39 Y C 1.900 177.814 175.900 0.025 0.000 1.235 39 Y CA 0.685 58.813 58.100 0.046 0.000 1.492 39 Y CB 0.640 39.126 38.460 0.044 0.000 1.308 39 Y HN 0.747 nan 8.280 nan 0.000 0.589 40 G N 1.608 110.528 108.800 0.199 0.000 2.212 40 G HA2 -0.287 3.673 3.960 0.000 0.000 0.266 40 G HA3 -0.287 3.673 3.960 0.000 0.000 0.266 40 G C 0.718 175.663 174.900 0.074 0.000 0.978 40 G CA 0.493 45.658 45.100 0.109 0.000 0.632 40 G HN 0.566 nan 8.290 nan 0.000 0.537 41 Q N -0.657 119.185 119.800 0.070 0.000 2.164 41 Q HA 0.395 4.735 4.340 0.000 0.000 0.226 41 Q C 0.499 176.533 176.000 0.058 0.000 0.813 41 Q CA 0.923 56.753 55.803 0.046 0.000 0.978 41 Q CB 1.423 30.170 28.738 0.016 0.000 1.149 41 Q HN 0.706 nan 8.270 nan 0.000 0.489 42 S N -0.213 115.533 115.700 0.076 0.000 2.614 42 S HA 0.323 4.793 4.470 0.000 0.000 0.275 42 S C 0.689 175.336 174.600 0.080 0.000 1.161 42 S CA -0.446 57.802 58.200 0.079 0.000 0.969 42 S CB 1.470 64.729 63.200 0.097 0.000 1.059 42 S HN -0.115 nan 8.310 nan 0.000 0.482 43 V N 4.791 124.737 119.914 0.053 0.000 2.515 43 V HA -0.063 4.057 4.120 0.000 0.000 0.250 43 V C 2.768 178.873 176.094 0.019 0.000 1.058 43 V CA 2.303 64.624 62.300 0.035 0.000 1.064 43 V CB -1.181 30.650 31.823 0.013 0.000 0.675 43 V HN 0.933 nan 8.190 nan 0.000 0.461 44 A N 0.204 123.035 122.820 0.018 0.000 1.902 44 A HA -0.103 4.217 4.320 0.000 0.000 0.217 44 A C 2.438 180.026 177.584 0.007 0.000 1.181 44 A CA 2.058 54.086 52.037 -0.014 0.000 0.623 44 A CB -0.700 18.297 19.000 -0.006 0.000 0.818 44 A HN 0.546 nan 8.150 nan 0.000 0.443 45 A N 0.177 123.055 122.820 0.098 0.000 1.855 45 A HA -0.162 4.158 4.320 0.000 0.000 0.215 45 A C 1.784 179.546 177.584 0.296 0.000 1.191 45 A CA 1.850 54.013 52.037 0.210 0.000 0.613 45 A CB -0.678 18.432 19.000 0.184 0.000 0.829 45 A HN 0.441 nan 8.150 nan 0.000 0.442 46 D N 0.139 120.679 120.400 0.232 0.000 2.123 46 D HA -0.145 4.495 4.640 0.000 0.000 0.196 46 D C 1.814 178.191 176.300 0.129 0.000 0.992 46 D CA 1.283 55.396 54.000 0.189 0.000 0.833 46 D CB -0.391 40.483 40.800 0.124 0.000 0.954 46 D HN 0.523 nan 8.370 nan 0.000 0.455 47 I N 0.859 121.461 120.570 0.052 0.000 2.315 47 I HA -0.208 3.962 4.170 0.000 0.000 0.248 47 I C 2.407 178.531 176.117 0.012 0.000 1.117 47 I CA 0.764 62.043 61.300 -0.034 0.000 1.404 47 I CB -0.147 37.712 38.000 -0.235 0.000 1.071 47 I HN -0.073 nan 8.210 nan 0.000 0.419 48 A N 0.820 123.624 122.820 -0.027 0.000 1.902 48 A HA -0.152 4.168 4.320 0.000 0.000 0.217 48 A C 2.551 180.164 177.584 0.048 0.000 1.181 48 A CA 1.791 53.763 52.037 -0.108 0.000 0.623 48 A CB -0.736 18.045 19.000 -0.365 0.000 0.818 48 A HN 0.418 nan 8.150 nan 0.000 0.443 49 A N 0.070 122.988 122.820 0.165 0.000 1.877 49 A HA -0.179 4.141 4.320 0.000 0.000 0.216 49 A C 1.892 179.551 177.584 0.125 0.000 1.186 49 A CA 1.651 53.759 52.037 0.118 0.000 0.620 49 A CB -0.580 18.408 19.000 -0.020 0.000 0.822 49 A HN 0.638 nan 8.150 nan 0.000 0.443 50 E N -0.159 120.134 120.200 0.156 0.000 2.150 50 E HA -0.045 4.305 4.350 0.000 0.000 0.193 50 E C 2.143 178.817 176.600 0.123 0.000 0.985 50 E CA 0.786 57.282 56.400 0.161 0.000 0.814 50 E CB -0.265 29.546 29.700 0.186 0.000 0.752 50 E HN 0.623 nan 8.360 nan 0.000 0.466 51 A N 1.041 123.962 122.820 0.168 0.000 2.014 51 A HA -0.076 4.244 4.320 0.000 0.000 0.218 51 A C 2.091 179.670 177.584 -0.007 0.000 1.163 51 A CA 0.754 52.855 52.037 0.108 0.000 0.652 51 A CB -0.341 18.718 19.000 0.099 0.000 0.808 51 A HN 0.136 nan 8.150 nan 0.000 0.449 52 L N -1.669 119.498 121.223 -0.095 0.000 2.395 52 L HA -0.044 4.296 4.340 0.000 0.000 0.218 52 L C 1.361 178.076 176.870 -0.257 0.000 1.130 52 L CA 0.727 55.429 54.840 -0.229 0.000 0.826 52 L CB -0.348 41.464 42.059 -0.413 0.000 0.941 52 L HN 0.476 nan 8.230 nan 0.000 0.451 53 H N -0.554 118.494 119.070 -0.037 0.000 2.537 53 H HA 0.213 4.769 4.556 -0.000 0.000 0.295 53 H C 1.328 176.633 175.328 -0.039 0.000 1.054 53 H CA 0.492 56.518 56.048 -0.036 0.000 1.156 53 H CB 0.278 30.010 29.762 -0.050 0.000 1.468 53 H HN 0.310 nan 8.280 nan 0.000 0.551 54 G N 0.344 109.165 108.800 0.036 0.000 2.157 54 G HA2 -0.261 3.699 3.960 0.000 0.000 0.248 54 G HA3 -0.261 3.699 3.960 0.000 0.000 0.248 54 G C 0.174 175.053 174.900 -0.035 0.000 0.979 54 G CA -0.016 45.091 45.100 0.010 0.000 0.650 54 G HN 0.461 nan 8.290 nan 0.000 0.529 55 E N -0.421 119.726 120.200 -0.088 0.000 2.267 55 E HA 0.522 4.872 4.350 0.000 0.000 0.258 55 E C 0.466 176.923 176.600 -0.239 0.000 1.074 55 E CA -0.815 55.424 56.400 -0.268 0.000 0.915 55 E CB 0.373 29.766 29.700 -0.511 0.000 1.186 55 E HN 0.375 nan 8.360 nan 0.000 0.439 56 H N -0.326 118.746 119.070 0.004 0.000 2.748 56 H HA -0.194 4.362 4.556 0.000 0.000 0.322 56 H C 0.982 176.310 175.328 -0.000 0.000 1.208 56 H CA 0.633 56.680 56.048 -0.001 0.000 1.151 56 H CB -2.141 27.617 29.762 -0.008 0.000 1.505 56 H HN 0.964 nan 8.280 nan 0.000 0.429 57 G N 1.567 110.399 108.800 0.052 0.000 2.698 57 G HA2 -0.450 3.510 3.960 0.000 0.000 0.337 57 G HA3 -0.450 3.510 3.960 0.000 0.000 0.337 57 G C 0.901 175.825 174.900 0.040 0.000 1.286 57 G CA 1.444 46.567 45.100 0.038 0.000 1.000 57 G HN 0.632 nan 8.290 nan 0.000 0.547 58 D N 1.114 121.538 120.400 0.039 0.000 2.336 58 D HA 0.214 4.854 4.640 0.000 0.000 0.228 58 D C 2.169 178.492 176.300 0.038 0.000 1.120 58 D CA 0.353 54.373 54.000 0.034 0.000 0.839 58 D CB 0.018 40.834 40.800 0.025 0.000 0.932 58 D HN 0.471 nan 8.370 nan 0.000 0.509 59 L N 0.691 121.944 121.223 0.050 0.000 1.956 59 L HA -0.239 4.101 4.340 0.000 0.000 0.216 59 L C 2.340 179.231 176.870 0.034 0.000 1.073 59 L CA 1.913 56.776 54.840 0.039 0.000 0.762 59 L CB -0.431 41.662 42.059 0.056 0.000 0.889 59 L HN 0.186 nan 8.230 nan 0.000 0.433 60 A N -0.804 122.042 122.820 0.043 0.000 2.131 60 A HA -0.196 4.124 4.320 0.000 0.000 0.220 60 A C 2.287 179.924 177.584 0.088 0.000 1.158 60 A CA 1.628 53.700 52.037 0.059 0.000 0.665 60 A CB -0.654 18.377 19.000 0.052 0.000 0.795 60 A HN 0.672 nan 8.150 nan 0.000 0.460 61 S N -0.917 114.821 115.700 0.063 0.000 2.522 61 S HA 0.061 4.531 4.470 0.000 0.000 0.227 61 S C 0.945 175.579 174.600 0.055 0.000 0.986 61 S CA 0.655 58.891 58.200 0.059 0.000 0.929 61 S CB -0.440 62.785 63.200 0.042 0.000 0.769 61 S HN 0.506 nan 8.310 nan 0.000 0.529 62 S N 0.649 116.381 115.700 0.054 0.000 2.422 62 S HA 0.441 4.911 4.470 0.000 0.000 0.308 62 S C 0.988 175.628 174.600 0.068 0.000 1.097 62 S CA -0.765 57.467 58.200 0.053 0.000 1.099 62 S CB 1.106 64.329 63.200 0.038 0.000 0.976 62 S HN 0.160 nan 8.310 nan 0.000 0.471 63 V N 5.946 125.902 119.914 0.070 0.000 2.295 63 V HA -0.147 3.973 4.120 0.000 0.000 0.246 63 V C 1.591 177.652 176.094 -0.055 0.000 1.049 63 V CA 1.890 64.202 62.300 0.020 0.000 1.024 63 V CB -1.021 30.784 31.823 -0.030 0.000 0.648 63 V HN 0.957 nan 8.190 nan 0.000 0.447 64 Y N 0.291 120.491 120.300 -0.167 0.000 2.373 64 Y HA -0.004 4.546 4.550 0.000 0.000 0.293 64 Y C 2.419 178.243 175.900 -0.126 0.000 1.129 64 Y CA 0.957 58.875 58.100 -0.304 0.000 1.226 64 Y CB -0.694 37.453 38.460 -0.522 0.000 1.000 64 Y HN 0.186 nan 8.280 nan 0.000 0.549 65 A N -0.287 122.575 122.820 0.070 0.000 1.873 65 A HA -0.167 4.153 4.320 0.000 0.000 0.215 65 A C 2.193 179.770 177.584 -0.013 0.000 1.186 65 A CA 1.585 53.645 52.037 0.038 0.000 0.616 65 A CB -0.515 18.495 19.000 0.017 0.000 0.823 65 A HN 0.237 nan 8.150 nan 0.000 0.442 66 M N -0.286 119.301 119.600 -0.020 0.000 2.117 66 M HA -0.092 4.388 4.480 0.000 0.000 0.262 66 M C 2.527 178.770 176.300 -0.095 0.000 1.065 66 M CA 1.573 56.800 55.300 -0.120 0.000 1.114 66 M CB -1.557 31.075 32.600 0.054 0.000 1.361 66 M HN 0.483 nan 8.290 nan 0.000 0.408 67 A N -0.194 122.693 122.820 0.112 0.000 1.940 67 A HA -0.153 4.167 4.320 0.000 0.000 0.219 67 A C 2.325 180.062 177.584 0.256 0.000 1.176 67 A CA 2.309 54.503 52.037 0.262 0.000 0.631 67 A CB -1.131 17.988 19.000 0.198 0.000 0.814 67 A HN 0.496 nan 8.150 nan 0.000 0.446 68 T N 0.515 115.203 114.554 0.224 0.000 2.746 68 T HA -0.083 4.267 4.350 0.000 0.000 0.267 68 T C 1.807 176.528 174.700 0.035 0.000 1.039 68 T CA 1.435 63.660 62.100 0.208 0.000 1.142 68 T CB -0.399 68.600 68.868 0.218 0.000 0.866 68 T HN 0.386 nan 8.240 nan 0.000 0.444 69 L N -0.246 120.910 121.223 -0.111 0.000 2.042 69 L HA -0.079 4.261 4.340 0.000 0.000 0.210 69 L C 2.331 179.106 176.870 -0.158 0.000 1.076 69 L CA 1.591 56.308 54.840 -0.206 0.000 0.749 69 L CB -0.688 41.135 42.059 -0.394 0.000 0.893 69 L HN 0.283 nan 8.230 nan 0.000 0.432 70 F N -0.247 119.712 119.950 0.015 0.000 2.146 70 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 70 F C 2.675 178.429 175.800 -0.077 0.000 1.096 70 F CA 0.668 58.656 58.000 -0.021 0.000 1.275 70 F CB -0.471 38.514 39.000 -0.024 0.000 1.008 70 F HN 0.034 nan 8.300 nan 0.000 0.480 71 A N 0.448 123.325 122.820 0.095 0.000 1.902 71 A HA -0.145 4.175 4.320 0.000 0.000 0.217 71 A C 2.152 179.702 177.584 -0.057 0.000 1.181 71 A CA 1.357 53.365 52.037 -0.048 0.000 0.623 71 A CB -1.047 17.914 19.000 -0.065 0.000 0.818 71 A HN 0.408 nan 8.150 nan 0.000 0.443 72 L N -0.587 120.629 121.223 -0.012 0.000 2.141 72 L HA -0.153 4.187 4.340 0.000 0.000 0.209 72 L C 2.356 179.238 176.870 0.020 0.000 1.094 72 L CA 1.434 56.270 54.840 -0.007 0.000 0.763 72 L CB -0.488 41.569 42.059 -0.003 0.000 0.908 72 L HN 0.472 nan 8.230 nan 0.000 0.437 73 D N 0.482 120.913 120.400 0.053 0.000 2.084 73 D HA -0.189 4.451 4.640 0.000 0.000 0.196 73 D C 2.285 178.671 176.300 0.143 0.000 0.985 73 D CA 1.477 55.550 54.000 0.123 0.000 0.826 73 D CB 0.093 41.016 40.800 0.206 0.000 0.978 73 D HN 0.054 nan 8.370 nan 0.000 0.456 74 R N -0.091 120.412 120.500 0.005 0.000 2.096 74 R HA -0.002 4.338 4.340 0.000 0.000 0.235 74 R C 2.372 178.657 176.300 -0.025 0.000 1.127 74 R CA 1.094 57.114 56.100 -0.134 0.000 0.968 74 R CB -0.324 29.655 30.300 -0.535 0.000 0.861 74 R HN 0.220 nan 8.270 nan 0.000 0.440 75 A N 0.604 123.396 122.820 -0.047 0.000 1.902 75 A HA -0.089 4.231 4.320 0.000 0.000 0.217 75 A C 2.218 179.806 177.584 0.008 0.000 1.181 75 A CA 1.697 53.711 52.037 -0.039 0.000 0.623 75 A CB -0.915 18.055 19.000 -0.051 0.000 0.818 75 A HN 0.458 nan 8.150 nan 0.000 0.443 76 G N -1.586 107.243 108.800 0.048 0.000 2.776 76 G HA2 0.267 4.227 3.960 0.000 0.000 0.209 76 G HA3 0.267 4.227 3.960 0.000 0.000 0.209 76 G C 0.882 175.850 174.900 0.113 0.000 1.145 76 G CA 0.886 46.031 45.100 0.074 0.000 0.791 76 G HN 0.865 nan 8.290 nan 0.000 0.530 77 A N -0.606 122.298 122.820 0.141 0.000 2.508 77 A HA 0.527 4.847 4.320 0.000 0.000 0.257 77 A C 1.954 179.636 177.584 0.163 0.000 1.226 77 A CA 0.154 52.309 52.037 0.196 0.000 0.947 77 A CB 0.361 19.582 19.000 0.369 0.000 1.079 77 A HN 0.088 nan 8.150 nan 0.000 0.531 78 V N 0.084 120.036 119.914 0.063 0.000 2.287 78 V HA -0.277 3.843 4.120 0.000 0.000 0.248 78 V C 2.407 178.493 176.094 -0.013 0.000 1.053 78 V CA 2.278 64.572 62.300 -0.010 0.000 1.027 78 V CB -0.920 30.814 31.823 -0.148 0.000 0.646 78 V HN 0.665 nan 8.190 nan 0.000 0.447 79 H N -0.167 118.947 119.070 0.073 0.000 2.387 79 H HA -0.106 4.450 4.556 0.000 0.000 0.299 79 H C 2.504 177.870 175.328 0.063 0.000 1.090 79 H CA 1.976 58.059 56.048 0.059 0.000 1.332 79 H CB -0.483 29.307 29.762 0.046 0.000 1.386 79 H HN 0.406 nan 8.280 nan 0.000 0.516 80 T N 1.225 115.892 114.554 0.187 0.000 2.737 80 T HA -0.043 4.307 4.350 0.000 0.000 0.265 80 T C 2.348 177.113 174.700 0.109 0.000 1.038 80 T CA 0.743 62.920 62.100 0.129 0.000 1.144 80 T CB -0.208 68.720 68.868 0.100 0.000 0.866 80 T HN 0.227 nan 8.240 nan 0.000 0.434 81 I N 1.021 121.665 120.570 0.123 0.000 2.335 81 I HA -0.210 3.960 4.170 0.000 0.000 0.251 81 I C 2.610 178.776 176.117 0.082 0.000 1.129 81 I CA 1.371 62.733 61.300 0.104 0.000 1.402 81 I CB -0.325 37.765 38.000 0.150 0.000 1.069 81 I HN 0.343 nan 8.210 nan 0.000 0.424 82 Q N 0.011 119.867 119.800 0.093 0.000 2.269 82 Q HA -0.022 4.318 4.340 0.000 0.000 0.201 82 Q C 2.327 178.380 176.000 0.089 0.000 0.946 82 Q CA 1.058 56.911 55.803 0.083 0.000 0.877 82 Q CB -0.093 28.699 28.738 0.091 0.000 0.963 82 Q HN 0.588 nan 8.270 nan 0.000 0.472 83 G N 0.681 109.543 108.800 0.104 0.000 2.403 83 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 83 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 83 G C 1.367 176.344 174.900 0.127 0.000 1.154 83 G CA 0.306 45.466 45.100 0.100 0.000 0.784 83 G HN 0.140 nan 8.290 nan 0.000 0.538 84 L N 0.064 121.368 121.223 0.134 0.000 2.044 84 L HA -0.050 4.290 4.340 0.000 0.000 0.205 84 L C 2.885 179.880 176.870 0.207 0.000 1.075 84 L CA 0.550 55.508 54.840 0.197 0.000 0.747 84 L CB -0.552 41.533 42.059 0.044 0.000 0.903 84 L HN 0.185 nan 8.230 nan 0.000 0.435 85 C N 0.105 119.467 119.300 0.102 0.000 2.409 85 C HA -0.167 4.293 4.460 0.000 0.000 0.284 85 C C 3.281 178.310 174.990 0.064 0.000 1.354 85 C CA 1.410 60.468 59.018 0.067 0.000 1.787 85 C CB -1.384 26.376 27.740 0.034 0.000 1.900 85 C HN 0.575 nan 8.230 nan 0.000 0.520 86 R N -0.128 120.413 120.500 0.068 0.000 2.156 86 R HA 0.284 4.624 4.340 0.000 0.000 0.207 86 R C 2.179 178.474 176.300 -0.008 0.000 1.040 86 R CA 1.268 57.384 56.100 0.028 0.000 1.013 86 R CB -1.214 29.101 30.300 0.024 0.000 0.931 86 R HN 0.539 nan 8.270 nan 0.000 0.465 87 G N -1.306 107.494 108.800 -0.000 0.000 3.042 87 G HA2 0.352 4.312 3.960 0.000 0.000 0.212 87 G HA3 0.352 4.312 3.960 0.000 0.000 0.212 87 G C -0.195 174.384 174.900 -0.534 0.000 1.166 87 G CA 0.189 45.147 45.100 -0.236 0.000 0.767 87 G HN 0.459 nan 8.290 nan 0.000 0.546 88 Y N -1.065 119.219 120.300 -0.026 0.000 2.562 88 Y HA 0.334 4.884 4.550 0.000 0.000 0.345 88 Y C 0.272 176.139 175.900 -0.055 0.000 1.045 88 Y CA -1.385 56.693 58.100 -0.037 0.000 1.028 88 Y CB 1.472 39.909 38.460 -0.039 0.000 1.297 88 Y HN -0.126 nan 8.280 nan 0.000 0.463 89 D N 0.519 120.968 120.400 0.082 0.000 2.224 89 D HA 0.032 4.672 4.640 0.000 0.000 0.205 89 D C -0.252 176.007 176.300 -0.070 0.000 0.965 89 D CA 1.355 55.351 54.000 -0.008 0.000 0.852 89 D CB 0.521 41.303 40.800 -0.031 0.000 0.947 89 D HN 0.123 nan 8.370 nan 0.000 0.494 90 V N 1.300 121.162 119.914 -0.086 0.000 2.623 90 V HA 0.269 4.389 4.120 0.000 0.000 0.304 90 V C -0.205 175.804 176.094 -0.141 0.000 1.054 90 V CA -0.851 61.321 62.300 -0.214 0.000 0.882 90 V CB 2.757 34.248 31.823 -0.554 0.000 1.002 90 V HN -0.295 nan 8.190 nan 0.000 0.424 91 V N 6.141 125.982 119.914 -0.121 0.000 2.370 91 V HA 0.530 4.650 4.120 0.000 0.000 0.283 91 V C -0.215 175.820 176.094 -0.099 0.000 1.023 91 V CA -0.327 61.906 62.300 -0.112 0.000 0.857 91 V CB 1.649 33.422 31.823 -0.083 0.000 0.985 91 V HN 0.704 nan 8.190 nan 0.000 0.443 92 I N 6.163 126.684 120.570 -0.082 0.000 2.362 92 I HA 0.458 4.628 4.170 0.000 0.000 0.289 92 I C -0.581 175.505 176.117 -0.053 0.000 0.994 92 I CA -0.411 60.867 61.300 -0.037 0.000 1.158 92 I CB 1.535 39.549 38.000 0.022 0.000 1.315 92 I HN 0.325 nan 8.210 nan 0.000 0.451 93 L N 5.236 126.431 121.223 -0.047 0.000 2.296 93 L HA 0.382 4.722 4.340 0.000 0.000 0.286 93 L C -0.285 176.617 176.870 0.053 0.000 1.023 93 L CA -0.608 54.230 54.840 -0.005 0.000 0.812 93 L CB 1.508 43.547 42.059 -0.032 0.000 1.223 93 L HN 0.516 nan 8.230 nan 0.000 0.421 94 D N 5.777 126.212 120.400 0.058 0.000 2.453 94 D HA 0.258 4.898 4.640 0.000 0.000 0.223 94 D C -0.180 176.211 176.300 0.152 0.000 1.183 94 D CA 0.026 54.068 54.000 0.070 0.000 0.933 94 D CB 0.140 40.953 40.800 0.022 0.000 1.038 94 D HN 0.415 nan 8.370 nan 0.000 0.513 95 R N 1.180 121.792 120.500 0.186 0.000 0.961 95 R HA -0.220 4.120 4.340 0.000 0.000 0.431 95 R C -1.518 175.009 176.300 0.379 0.000 1.361 95 R CA 0.101 56.347 56.100 0.243 0.000 1.076 95 R CB -0.890 29.520 30.300 0.184 0.000 3.235 95 R HN 0.522 nan 8.270 nan 0.000 0.516 96 Y N 0.932 121.296 120.300 0.106 0.000 3.221 96 Y HA 0.371 4.921 4.550 -0.000 0.000 0.267 96 Y C 1.167 177.046 175.900 -0.034 0.000 2.095 96 Y CA -0.053 58.043 58.100 -0.006 0.000 1.020 96 Y CB 0.183 38.678 38.460 0.058 0.000 1.887 96 Y HN 0.162 nan 8.280 nan 0.000 0.454 97 V N 1.358 120.981 119.914 -0.485 0.000 2.324 97 V HA -0.300 3.820 4.120 0.000 0.000 0.250 97 V C 2.262 178.400 176.094 0.073 0.000 1.060 97 V CA 2.624 64.702 62.300 -0.369 0.000 1.042 97 V CB -1.661 29.749 31.823 -0.688 0.000 0.650 97 V HN 0.749 nan 8.190 nan 0.000 0.450 98 A N -0.565 122.460 122.820 0.341 0.000 1.978 98 A HA -0.225 4.095 4.320 0.000 0.000 0.220 98 A C 2.480 180.173 177.584 0.182 0.000 1.170 98 A CA 2.130 54.380 52.037 0.354 0.000 0.636 98 A CB -0.663 18.749 19.000 0.687 0.000 0.810 98 A HN 0.508 nan 8.150 nan 0.000 0.448 99 S N 0.243 116.089 115.700 0.244 0.000 2.359 99 S HA -0.191 4.279 4.470 0.000 0.000 0.224 99 S C 2.027 176.689 174.600 0.104 0.000 1.035 99 S CA 1.516 59.858 58.200 0.236 0.000 1.018 99 S CB -0.445 62.873 63.200 0.197 0.000 0.876 99 S HN 0.702 nan 8.310 nan 0.000 0.448 100 N N 1.354 120.071 118.700 0.029 0.000 2.166 100 N HA 0.018 4.758 4.740 0.000 0.000 0.186 100 N C 1.624 177.122 175.510 -0.019 0.000 1.019 100 N CA 1.274 54.347 53.050 0.039 0.000 0.856 100 N CB -0.447 38.066 38.487 0.043 0.000 0.993 100 N HN 0.394 nan 8.380 nan 0.000 0.426 101 A N 0.124 122.862 122.820 -0.138 0.000 1.897 101 A HA 0.163 4.483 4.320 0.000 0.000 0.215 101 A C 2.287 179.642 177.584 -0.381 0.000 1.181 101 A CA 1.632 53.489 52.037 -0.299 0.000 0.620 101 A CB -0.780 17.768 19.000 -0.752 0.000 0.821 101 A HN 0.321 nan 8.150 nan 0.000 0.443 102 A N -1.309 121.216 122.820 -0.491 0.000 1.873 102 A HA -0.017 4.303 4.320 0.000 0.000 0.215 102 A C 2.104 179.343 177.584 -0.576 0.000 1.186 102 A CA 1.444 53.054 52.037 -0.712 0.000 0.616 102 A CB -0.809 17.294 19.000 -1.495 0.000 0.823 102 A HN 0.550 nan 8.150 nan 0.000 0.442 103 Y N 0.671 120.755 120.300 -0.359 0.000 2.163 103 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 103 Y C 3.101 178.855 175.900 -0.244 0.000 1.136 103 Y CA 1.711 59.655 58.100 -0.260 0.000 1.147 103 Y CB -0.279 38.111 38.460 -0.117 0.000 0.987 103 Y HN 0.276 nan 8.280 nan 0.000 0.509 104 S N -0.125 115.547 115.700 -0.046 0.000 2.370 104 S HA -0.268 4.202 4.470 0.000 0.000 0.226 104 S C 2.287 176.772 174.600 -0.193 0.000 1.033 104 S CA 1.155 59.276 58.200 -0.133 0.000 1.011 104 S CB -0.698 62.395 63.200 -0.177 0.000 0.852 104 S HN 0.527 nan 8.310 nan 0.000 0.457 105 A N 1.470 124.166 122.820 -0.207 0.000 1.930 105 A HA 0.188 4.508 4.320 0.000 0.000 0.217 105 A C 2.352 179.809 177.584 -0.212 0.000 1.175 105 A CA 1.586 53.508 52.037 -0.191 0.000 0.627 105 A CB -1.042 17.833 19.000 -0.207 0.000 0.815 105 A HN 0.505 nan 8.150 nan 0.000 0.443 106 A N 0.079 122.734 122.820 -0.275 0.000 1.877 106 A HA -0.178 4.142 4.320 0.000 0.000 0.216 106 A C 2.205 179.592 177.584 -0.329 0.000 1.186 106 A CA 1.498 53.341 52.037 -0.323 0.000 0.620 106 A CB -0.511 18.259 19.000 -0.382 0.000 0.822 106 A HN 0.533 nan 8.150 nan 0.000 0.443 107 R N -0.687 119.657 120.500 -0.259 0.000 2.200 107 R HA -0.016 4.324 4.340 0.000 0.000 0.234 107 R C 1.198 177.427 176.300 -0.119 0.000 1.127 107 R CA 1.149 57.121 56.100 -0.213 0.000 0.989 107 R CB -0.368 29.823 30.300 -0.181 0.000 0.869 107 R HN 0.503 nan 8.270 nan 0.000 0.459 108 L N -0.933 120.229 121.223 -0.101 0.000 2.607 108 L HA 0.144 4.484 4.340 0.000 0.000 0.228 108 L C -0.321 176.604 176.870 0.092 0.000 1.123 108 L CA -0.079 54.768 54.840 0.011 0.000 0.890 108 L CB -0.153 41.904 42.059 -0.004 0.000 1.103 108 L HN 0.266 nan 8.230 nan 0.000 0.468 109 H N -0.222 118.804 119.070 -0.073 0.000 2.791 109 H HA -0.172 4.384 4.556 -0.000 0.000 0.302 109 H C 0.117 175.409 175.328 -0.059 0.000 1.198 109 H CA 0.533 56.542 56.048 -0.066 0.000 1.145 109 H CB -1.376 28.357 29.762 -0.048 0.000 1.385 109 H HN 0.491 nan 8.280 nan 0.000 0.409 110 E N -0.075 120.111 120.200 -0.023 0.000 2.249 110 E HA 0.391 4.741 4.350 0.000 0.000 0.263 110 E C 0.401 176.958 176.600 -0.071 0.000 0.950 110 E CA -0.905 55.480 56.400 -0.026 0.000 0.827 110 E CB 1.136 30.821 29.700 -0.024 0.000 1.220 110 E HN 0.441 nan 8.360 nan 0.000 0.411 111 N N -0.457 118.209 118.700 -0.057 0.000 2.879 111 N HA 0.332 5.072 4.740 0.000 0.000 0.329 111 N C 0.325 175.782 175.510 -0.089 0.000 1.337 111 N CA -0.354 52.647 53.050 -0.082 0.000 0.844 111 N CB -0.117 38.337 38.487 -0.055 0.000 1.236 111 N HN 0.388 nan 8.380 nan 0.000 0.601 112 A N -1.269 121.493 122.820 -0.098 0.000 2.121 112 A HA 0.171 4.491 4.320 0.000 0.000 0.218 112 A C 1.689 179.270 177.584 -0.005 0.000 1.154 112 A CA 1.502 53.481 52.037 -0.096 0.000 0.679 112 A CB -1.310 17.629 19.000 -0.101 0.000 0.795 112 A HN 0.791 nan 8.150 nan 0.000 0.458 113 A N -0.469 122.356 122.820 0.007 0.000 2.307 113 A HA 0.504 4.824 4.320 0.000 0.000 0.218 113 A C 1.228 178.841 177.584 0.049 0.000 1.228 113 A CA 0.513 52.575 52.037 0.042 0.000 0.857 113 A CB -0.704 18.314 19.000 0.030 0.000 0.897 113 A HN 0.602 nan 8.150 nan 0.000 0.495 114 G N -1.053 107.769 108.800 0.036 0.000 2.580 114 G HA2 0.394 4.354 3.960 0.000 0.000 0.278 114 G HA3 0.394 4.354 3.960 0.000 0.000 0.278 114 G C 0.656 175.612 174.900 0.093 0.000 1.212 114 G CA -0.484 44.646 45.100 0.049 0.000 0.939 114 G HN 0.058 nan 8.290 nan 0.000 0.513 115 K N 0.178 120.644 120.400 0.110 0.000 2.097 115 K HA -0.039 4.281 4.320 0.000 0.000 0.205 115 K C 2.754 179.503 176.600 0.248 0.000 1.050 115 K CA 1.298 57.690 56.287 0.174 0.000 0.938 115 K CB -0.848 31.748 32.500 0.160 0.000 0.718 115 K HN 0.427 nan 8.250 nan 0.000 0.442 116 A N 1.728 124.650 122.820 0.170 0.000 1.883 116 A HA -0.135 4.185 4.320 0.000 0.000 0.217 116 A C 2.458 180.148 177.584 0.176 0.000 1.186 116 A CA 2.323 54.414 52.037 0.090 0.000 0.624 116 A CB -0.717 18.199 19.000 -0.140 0.000 0.822 116 A HN 0.303 nan 8.150 nan 0.000 0.444 117 A N -0.286 122.598 122.820 0.107 0.000 1.902 117 A HA 0.153 4.473 4.320 0.000 0.000 0.217 117 A C 2.513 180.323 177.584 0.377 0.000 1.181 117 A CA 2.196 54.302 52.037 0.115 0.000 0.623 117 A CB -1.011 17.973 19.000 -0.026 0.000 0.818 117 A HN 1.085 nan 8.150 nan 0.000 0.443 118 A N -1.684 121.340 122.820 0.339 0.000 1.898 118 A HA -0.122 4.198 4.320 0.000 0.000 0.216 118 A C 1.987 179.771 177.584 0.333 0.000 1.181 118 A CA 1.475 53.714 52.037 0.337 0.000 0.620 118 A CB -0.892 18.257 19.000 0.249 0.000 0.819 118 A HN 0.851 nan 8.150 nan 0.000 0.442 119 W N 0.718 122.123 121.300 0.175 0.000 2.335 119 W HA -0.201 4.459 4.660 0.000 0.000 0.311 119 W C 1.956 178.557 176.519 0.137 0.000 1.213 119 W CA 2.404 59.851 57.345 0.171 0.000 1.274 119 W CB -0.377 29.244 29.460 0.270 0.000 1.148 119 W HN 0.101 nan 8.180 nan 0.000 0.498 120 V N 1.092 121.224 119.914 0.363 0.000 2.332 120 V HA -0.391 3.729 4.120 0.000 0.000 0.248 120 V C 2.399 178.492 176.094 -0.002 0.000 1.055 120 V CA 2.449 64.817 62.300 0.115 0.000 1.038 120 V CB -1.375 30.604 31.823 0.260 0.000 0.651 120 V HN 0.384 nan 8.190 nan 0.000 0.450 121 Q N 0.812 120.760 119.800 0.248 0.000 2.014 121 Q HA -0.252 4.088 4.340 0.000 0.000 0.207 121 Q C 2.284 178.277 176.000 -0.012 0.000 0.993 121 Q CA 2.241 58.137 55.803 0.154 0.000 0.850 121 Q CB -0.393 28.472 28.738 0.211 0.000 0.916 121 Q HN 0.555 nan 8.270 nan 0.000 0.417 122 R N -0.113 120.359 120.500 -0.047 0.000 2.073 122 R HA -0.084 4.256 4.340 0.000 0.000 0.234 122 R C 2.575 178.746 176.300 -0.215 0.000 1.134 122 R CA 1.602 57.639 56.100 -0.104 0.000 0.952 122 R CB -0.701 29.546 30.300 -0.088 0.000 0.850 122 R HN 0.472 nan 8.270 nan 0.000 0.433 123 I N 1.164 121.483 120.570 -0.418 0.000 2.252 123 I HA -0.241 3.929 4.170 0.000 0.000 0.245 123 I C 1.925 177.822 176.117 -0.366 0.000 1.102 123 I CA 1.578 62.594 61.300 -0.473 0.000 1.385 123 I CB 0.045 37.531 38.000 -0.857 0.000 1.064 123 I HN 0.210 nan 8.210 nan 0.000 0.414 124 E N 0.450 120.397 120.200 -0.421 0.000 2.021 124 E HA -0.157 4.193 4.350 0.000 0.000 0.189 124 E C 2.175 178.549 176.600 -0.377 0.000 0.980 124 E CA 1.436 57.555 56.400 -0.467 0.000 0.803 124 E CB -0.348 28.936 29.700 -0.693 0.000 0.766 124 E HN 0.509 nan 8.360 nan 0.000 0.449 125 F N 1.362 121.202 119.950 -0.183 0.000 2.074 125 F HA -0.046 4.481 4.527 -0.000 0.000 0.290 125 F C 2.651 178.370 175.800 -0.136 0.000 1.118 125 F CA 0.526 58.428 58.000 -0.163 0.000 1.199 125 F CB -0.366 38.518 39.000 -0.192 0.000 1.012 125 F HN 0.002 nan 8.300 nan 0.000 0.472 126 A N 0.680 123.539 122.820 0.064 0.000 1.821 126 A HA -0.212 4.108 4.320 0.000 0.000 0.215 126 A C 2.145 179.707 177.584 -0.036 0.000 1.216 126 A CA 1.903 53.938 52.037 -0.003 0.000 0.615 126 A CB -1.108 17.878 19.000 -0.024 0.000 0.862 126 A HN 0.297 nan 8.150 nan 0.000 0.450 127 R N -0.487 119.968 120.500 -0.075 0.000 2.082 127 R HA -0.079 4.261 4.340 0.000 0.000 0.234 127 R C 1.898 178.152 176.300 -0.078 0.000 1.136 127 R CA 1.931 57.982 56.100 -0.081 0.000 0.935 127 R CB -0.464 29.768 30.300 -0.113 0.000 0.842 127 R HN 0.515 nan 8.270 nan 0.000 0.430 128 L N 0.076 121.235 121.223 -0.107 0.000 2.554 128 L HA 0.162 4.502 4.340 0.000 0.000 0.226 128 L C 0.972 177.799 176.870 -0.072 0.000 1.137 128 L CA 0.436 55.217 54.840 -0.099 0.000 0.863 128 L CB -0.046 41.929 42.059 -0.140 0.000 0.985 128 L HN 0.639 nan 8.230 nan 0.000 0.451 129 G N 1.507 110.281 108.800 -0.044 0.000 2.338 129 G HA2 -0.293 3.667 3.960 0.000 0.000 0.296 129 G HA3 -0.293 3.667 3.960 0.000 0.000 0.296 129 G C 0.034 174.945 174.900 0.017 0.000 1.040 129 G CA -0.061 45.035 45.100 -0.007 0.000 1.004 129 G HN 0.246 nan 8.290 nan 0.000 0.509 130 L N 1.529 122.775 121.223 0.038 0.000 2.367 130 L HA 0.324 4.664 4.340 0.000 0.000 0.275 130 L C -1.058 175.957 176.870 0.243 0.000 1.129 130 L CA -1.896 52.995 54.840 0.084 0.000 0.839 130 L CB 0.783 42.787 42.059 -0.092 0.000 1.133 130 L HN 0.080 nan 8.230 nan 0.000 0.453 131 P HA 0.003 nan 4.420 nan 0.000 0.263 131 P C -0.994 176.465 177.300 0.266 0.000 1.195 131 P CA -0.027 63.182 63.100 0.180 0.000 0.762 131 P CB 0.374 32.148 31.700 0.123 0.000 0.799 132 K N 5.342 125.778 120.400 0.060 0.000 2.350 132 K HA 0.215 4.535 4.320 0.000 0.000 0.279 132 K C -1.768 174.810 176.600 -0.036 0.000 1.027 132 K CA -1.366 54.860 56.287 -0.102 0.000 0.969 132 K CB 0.065 32.303 32.500 -0.436 0.000 0.954 132 K HN 0.449 nan 8.250 nan 0.000 0.474 133 P HA 0.135 nan 4.420 nan 0.000 0.284 133 P C -0.779 176.441 177.300 -0.133 0.000 1.253 133 P CA -0.265 62.796 63.100 -0.065 0.000 0.800 133 P CB 1.000 32.668 31.700 -0.053 0.000 0.961 134 D N 1.160 121.474 120.400 -0.142 0.000 2.178 134 D HA -0.054 4.586 4.640 0.000 0.000 0.202 134 D C -0.169 175.871 176.300 -0.433 0.000 0.974 134 D CA 1.758 55.583 54.000 -0.292 0.000 0.841 134 D CB -0.072 40.578 40.800 -0.250 0.000 0.953 134 D HN 0.454 nan 8.370 nan 0.000 0.478 135 W N 0.645 121.885 121.300 -0.099 0.000 2.839 135 W HA 0.442 5.102 4.660 0.000 0.000 0.334 135 W C -0.744 175.650 176.519 -0.208 0.000 1.064 135 W CA -0.893 56.387 57.345 -0.109 0.000 1.236 135 W CB 1.409 30.843 29.460 -0.044 0.000 1.405 135 W HN -0.378 nan 8.180 nan 0.000 0.478 136 Q N 2.498 122.252 119.800 -0.076 0.000 2.357 136 Q HA 0.448 4.788 4.340 0.000 0.000 0.266 136 Q C -0.925 174.932 176.000 -0.239 0.000 1.021 136 Q CA -0.789 54.703 55.803 -0.519 0.000 0.784 136 Q CB 2.454 30.234 28.738 -1.596 0.000 1.243 136 Q HN 0.216 nan 8.270 nan 0.000 0.465 137 V N 4.232 124.096 119.914 -0.085 0.000 2.318 137 V HA 0.184 4.304 4.120 0.000 0.000 0.271 137 V C -0.416 175.728 176.094 0.082 0.000 1.030 137 V CA -0.665 61.668 62.300 0.055 0.000 0.844 137 V CB 0.984 32.809 31.823 0.005 0.000 1.015 137 V HN 0.576 nan 8.190 nan 0.000 0.460 138 L N 6.846 128.214 121.223 0.242 0.000 2.315 138 L HA 0.450 4.790 4.340 0.000 0.000 0.283 138 L C -0.351 176.535 176.870 0.027 0.000 1.089 138 L CA -0.081 54.844 54.840 0.143 0.000 0.833 138 L CB 1.045 43.237 42.059 0.222 0.000 1.170 138 L HN 0.609 nan 8.230 nan 0.000 0.442 139 L N 6.524 127.724 121.223 -0.037 0.000 2.315 139 L HA 0.599 4.939 4.340 0.000 0.000 0.278 139 L C 0.227 177.076 176.870 -0.035 0.000 1.088 139 L CA -0.159 54.664 54.840 -0.027 0.000 0.899 139 L CB 0.037 42.083 42.059 -0.023 0.000 1.277 139 L HN 0.775 nan 8.230 nan 0.000 0.431 140 A N 4.152 126.958 122.820 -0.022 0.000 2.425 140 A HA 0.593 4.913 4.320 0.000 0.000 0.249 140 A C -0.373 177.207 177.584 -0.007 0.000 1.084 140 A CA 0.066 52.092 52.037 -0.017 0.000 0.781 140 A CB 0.798 19.792 19.000 -0.010 0.000 1.019 140 A HN 0.830 nan 8.150 nan 0.000 0.490 141 V N 1.937 121.851 119.914 -0.000 0.000 3.178 141 V HA 0.611 4.731 4.120 0.000 0.000 0.302 141 V C 0.280 176.379 176.094 0.009 0.000 1.262 141 V CA -0.042 62.261 62.300 0.006 0.000 1.030 141 V CB 2.236 34.066 31.823 0.012 0.000 1.074 141 V HN 1.391 nan 8.190 nan 0.000 0.438 142 S N 3.169 118.874 115.700 0.008 0.000 2.549 142 S HA 0.386 4.856 4.470 0.000 0.000 0.286 142 S C 1.350 175.958 174.600 0.014 0.000 1.314 142 S CA 0.485 58.690 58.200 0.008 0.000 1.062 142 S CB 1.185 64.389 63.200 0.007 0.000 0.865 142 S HN 1.695 nan 8.310 nan 0.000 0.498 143 A N 4.404 127.231 122.820 0.011 0.000 1.969 143 A HA 0.020 4.340 4.320 0.000 0.000 0.218 143 A C 1.900 179.495 177.584 0.017 0.000 1.169 143 A CA 1.517 53.563 52.037 0.015 0.000 0.635 143 A CB -0.709 18.296 19.000 0.007 0.000 0.810 143 A HN 0.865 nan 8.150 nan 0.000 0.445 144 E N -0.145 120.063 120.200 0.014 0.000 2.047 144 E HA -0.109 4.241 4.350 0.000 0.000 0.191 144 E C 1.967 178.577 176.600 0.017 0.000 0.987 144 E CA 0.776 57.185 56.400 0.014 0.000 0.799 144 E CB -0.364 29.342 29.700 0.010 0.000 0.752 144 E HN 0.438 nan 8.360 nan 0.000 0.449 145 L N 0.403 121.635 121.223 0.016 0.000 2.093 145 L HA -0.044 4.296 4.340 0.000 0.000 0.208 145 L C 1.976 178.860 176.870 0.024 0.000 1.085 145 L CA 2.066 56.916 54.840 0.017 0.000 0.755 145 L CB -0.957 41.110 42.059 0.014 0.000 0.904 145 L HN 0.166 nan 8.230 nan 0.000 0.435 146 A N -0.212 122.625 122.820 0.029 0.000 1.898 146 A HA -0.060 4.260 4.320 0.000 0.000 0.216 146 A C 2.341 179.952 177.584 0.045 0.000 1.181 146 A CA 1.380 53.440 52.037 0.040 0.000 0.620 146 A CB -1.178 17.851 19.000 0.047 0.000 0.819 146 A HN 0.493 nan 8.150 nan 0.000 0.442 147 G N -0.592 108.232 108.800 0.040 0.000 2.408 147 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 147 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 147 G C 1.454 176.376 174.900 0.036 0.000 1.150 147 G CA 1.275 46.399 45.100 0.041 0.000 0.776 147 G HN 0.526 nan 8.290 nan 0.000 0.542 148 E N 0.708 120.926 120.200 0.030 0.000 2.152 148 E HA -0.017 4.333 4.350 0.000 0.000 0.192 148 E C 2.609 179.225 176.600 0.028 0.000 0.983 148 E CA 0.521 56.937 56.400 0.026 0.000 0.818 148 E CB -0.155 29.557 29.700 0.020 0.000 0.758 148 E HN 0.195 nan 8.360 nan 0.000 0.467 149 R N -0.064 120.454 120.500 0.030 0.000 2.105 149 R HA -0.030 4.310 4.340 0.000 0.000 0.239 149 R C 2.378 178.700 176.300 0.036 0.000 1.135 149 R CA 1.480 57.598 56.100 0.031 0.000 0.967 149 R CB -0.594 29.726 30.300 0.034 0.000 0.861 149 R HN 0.148 nan 8.270 nan 0.000 0.442 150 S N 0.411 116.138 115.700 0.044 0.000 2.414 150 S HA -0.024 4.446 4.470 0.000 0.000 0.227 150 S C 1.851 176.477 174.600 0.044 0.000 1.022 150 S CA 0.481 58.711 58.200 0.050 0.000 0.958 150 S CB -0.042 63.196 63.200 0.062 0.000 0.797 150 S HN 0.314 nan 8.310 nan 0.000 0.493 151 R N 1.491 122.015 120.500 0.039 0.000 2.189 151 R HA -0.002 4.338 4.340 0.000 0.000 0.223 151 R C 1.025 177.342 176.300 0.028 0.000 1.092 151 R CA 0.925 57.045 56.100 0.034 0.000 0.989 151 R CB -0.254 30.064 30.300 0.029 0.000 0.876 151 R HN 0.389 nan 8.270 nan 0.000 0.457 162 R N 0.522 121.098 120.500 0.128 0.000 2.368 162 R HA 0.473 4.813 4.340 0.000 0.000 0.302 162 R C -0.960 175.396 176.300 0.094 0.000 1.002 162 R CA -0.270 55.900 56.100 0.117 0.000 0.929 162 R CB 1.036 31.382 30.300 0.077 0.000 1.073 162 R HN 0.869 nan 8.270 nan 0.000 0.464 163 D N 0.794 121.167 120.400 -0.044 0.000 2.433 163 D HA 0.008 4.648 4.640 0.000 0.000 0.255 163 D C 0.527 176.800 176.300 -0.044 0.000 1.226 163 D CA -0.617 53.236 54.000 -0.246 0.000 1.015 163 D CB 0.512 40.941 40.800 -0.619 0.000 1.091 163 D HN 0.248 nan 8.370 nan 0.000 0.527 164 N N -0.728 117.959 118.700 -0.021 0.000 2.334 164 N HA -0.184 4.556 4.740 0.000 0.000 0.187 164 N C 1.163 176.828 175.510 0.258 0.000 1.016 164 N CA 1.029 54.149 53.050 0.116 0.000 0.879 164 N CB -0.358 38.212 38.487 0.139 0.000 0.965 164 N HN 0.437 nan 8.380 nan 0.000 0.438 165 Y N 1.454 121.738 120.300 -0.026 0.000 2.269 165 Y HA 0.086 4.636 4.550 0.000 0.000 0.294 165 Y C 2.221 178.145 175.900 0.040 0.000 1.120 165 Y CA 0.166 58.274 58.100 0.014 0.000 1.159 165 Y CB -0.417 38.024 38.460 -0.031 0.000 1.024 165 Y HN 0.127 nan 8.280 nan 0.000 0.532 166 E N -0.075 120.237 120.200 0.186 0.000 2.150 166 E HA -0.167 4.183 4.350 0.000 0.000 0.193 166 E C 2.079 178.737 176.600 0.097 0.000 0.985 166 E CA 0.842 57.318 56.400 0.128 0.000 0.814 166 E CB -0.160 29.594 29.700 0.090 0.000 0.752 166 E HN 0.425 nan 8.360 nan 0.000 0.466 167 R N 0.859 121.411 120.500 0.086 0.000 2.189 167 R HA -0.025 4.315 4.340 0.000 0.000 0.218 167 R C 0.613 176.947 176.300 0.057 0.000 1.074 167 R CA 0.401 56.540 56.100 0.065 0.000 0.991 167 R CB 0.013 30.349 30.300 0.059 0.000 0.883 167 R HN 0.015 nan 8.270 nan 0.000 0.457 168 D N 0.804 121.243 120.400 0.064 0.000 2.435 168 D HA 0.102 4.742 4.640 0.000 0.000 0.230 168 D C 0.695 177.011 176.300 0.027 0.000 1.215 168 D CA -0.063 53.959 54.000 0.036 0.000 0.947 168 D CB 1.041 41.850 40.800 0.015 0.000 1.048 168 D HN 0.131 nan 8.370 nan 0.000 0.512 169 A N 3.862 126.696 122.820 0.024 0.000 1.933 169 A HA -0.168 4.152 4.320 0.000 0.000 0.218 169 A C 1.903 179.485 177.584 -0.004 0.000 1.175 169 A CA 1.121 53.168 52.037 0.017 0.000 0.628 169 A CB -0.118 18.893 19.000 0.018 0.000 0.814 169 A HN 0.580 nan 8.150 nan 0.000 0.444 170 E N -0.918 119.274 120.200 -0.013 0.000 2.152 170 E HA -0.104 4.246 4.350 0.000 0.000 0.192 170 E C 1.891 178.438 176.600 -0.087 0.000 0.983 170 E CA 0.825 57.204 56.400 -0.035 0.000 0.818 170 E CB -0.160 29.533 29.700 -0.012 0.000 0.758 170 E HN 0.533 nan 8.360 nan 0.000 0.467 171 L N 1.313 122.482 121.223 -0.091 0.000 2.017 171 L HA -0.210 4.130 4.340 0.000 0.000 0.208 171 L C 2.094 178.878 176.870 -0.143 0.000 1.073 171 L CA 1.737 56.486 54.840 -0.151 0.000 0.745 171 L CB -0.261 41.714 42.059 -0.139 0.000 0.894 171 L HN -0.010 nan 8.230 nan 0.000 0.432 172 Q N -0.512 119.254 119.800 -0.056 0.000 2.170 172 Q HA -0.257 4.083 4.340 0.000 0.000 0.203 172 Q C 2.203 178.158 176.000 -0.075 0.000 0.976 172 Q CA 1.802 57.582 55.803 -0.038 0.000 0.858 172 Q CB -0.381 28.383 28.738 0.043 0.000 0.907 172 Q HN 0.672 nan 8.270 nan 0.000 0.433 173 Q N 0.978 120.737 119.800 -0.069 0.000 2.083 173 Q HA -0.041 4.299 4.340 0.000 0.000 0.198 173 Q C 1.904 177.841 176.000 -0.104 0.000 0.969 173 Q CA 1.307 57.072 55.803 -0.064 0.000 0.838 173 Q CB 0.024 28.735 28.738 -0.044 0.000 0.900 173 Q HN 0.225 nan 8.270 nan 0.000 0.436 174 R N -0.658 119.752 120.500 -0.149 0.000 2.115 174 R HA -0.044 4.296 4.340 0.000 0.000 0.230 174 R C 2.157 178.310 176.300 -0.245 0.000 1.111 174 R CA 1.623 57.609 56.100 -0.191 0.000 0.976 174 R CB -0.324 29.823 30.300 -0.254 0.000 0.870 174 R HN 0.306 nan 8.270 nan 0.000 0.445 175 T N -0.081 114.285 114.554 -0.313 0.000 2.821 175 T HA -0.086 4.264 4.350 0.000 0.000 0.267 175 T C 1.882 176.416 174.700 -0.277 0.000 1.046 175 T CA 1.414 63.224 62.100 -0.484 0.000 1.139 175 T CB -0.336 68.052 68.868 -0.800 0.000 0.871 175 T HN 0.507 nan 8.240 nan 0.000 0.454 176 G N 1.170 109.910 108.800 -0.101 0.000 2.404 176 G HA2 -0.025 3.935 3.960 0.000 0.000 0.215 176 G HA3 -0.025 3.935 3.960 0.000 0.000 0.215 176 G C 1.850 176.750 174.900 0.001 0.000 1.174 176 G CA 0.849 45.973 45.100 0.039 0.000 0.780 176 G HN 0.562 nan 8.290 nan 0.000 0.537 177 A N 0.199 122.979 122.820 -0.066 0.000 1.883 177 A HA 0.022 4.342 4.320 0.000 0.000 0.217 177 A C 2.618 180.140 177.584 -0.103 0.000 1.186 177 A CA 2.013 54.005 52.037 -0.076 0.000 0.624 177 A CB -0.762 18.187 19.000 -0.084 0.000 0.822 177 A HN 0.276 nan 8.150 nan 0.000 0.444 178 V N -1.572 118.244 119.914 -0.164 0.000 2.343 178 V HA -0.302 3.818 4.120 0.000 0.000 0.247 178 V C 2.293 178.268 176.094 -0.198 0.000 1.051 178 V CA 1.933 64.104 62.300 -0.216 0.000 1.036 178 V CB -1.094 30.542 31.823 -0.312 0.000 0.654 178 V HN 0.677 nan 8.190 nan 0.000 0.451 179 Y N 0.448 120.603 120.300 -0.242 0.000 2.081 179 Y HA -0.344 4.206 4.550 -0.000 0.000 0.280 179 Y C 2.603 178.306 175.900 -0.328 0.000 1.163 179 Y CA 1.299 59.250 58.100 -0.248 0.000 1.135 179 Y CB -0.333 38.048 38.460 -0.132 0.000 0.970 179 Y HN 0.255 nan 8.280 nan 0.000 0.498 180 A N 0.067 122.858 122.820 -0.047 0.000 1.940 180 A HA -0.246 4.074 4.320 0.000 0.000 0.219 180 A C 1.935 179.410 177.584 -0.182 0.000 1.176 180 A CA 2.018 53.983 52.037 -0.119 0.000 0.631 180 A CB -0.608 18.352 19.000 -0.067 0.000 0.814 180 A HN 0.567 nan 8.150 nan 0.000 0.446 181 E N -0.226 119.872 120.200 -0.169 0.000 2.072 181 E HA -0.118 4.232 4.350 0.000 0.000 0.191 181 E C 1.993 178.456 176.600 -0.229 0.000 0.985 181 E CA 1.001 57.304 56.400 -0.161 0.000 0.801 181 E CB -0.291 29.331 29.700 -0.130 0.000 0.750 181 E HN 0.636 nan 8.360 nan 0.000 0.452 182 L N 0.773 121.796 121.223 -0.333 0.000 1.970 182 L HA -0.243 4.097 4.340 0.000 0.000 0.212 182 L C 2.683 179.089 176.870 -0.772 0.000 1.071 182 L CA 1.332 55.920 54.840 -0.420 0.000 0.751 182 L CB -0.640 41.132 42.059 -0.479 0.000 0.889 182 L HN 0.158 nan 8.230 nan 0.000 0.432 183 A N -0.124 121.930 122.820 -1.276 0.000 1.940 183 A HA -0.185 4.135 4.320 0.000 0.000 0.219 183 A C 2.494 179.816 177.584 -0.437 0.000 1.176 183 A CA 1.803 53.061 52.037 -1.298 0.000 0.631 183 A CB -0.730 17.859 19.000 -0.685 0.000 0.814 183 A HN 0.450 nan 8.150 nan 0.000 0.446 184 A N -0.007 122.645 122.820 -0.279 0.000 1.972 184 A HA -0.165 4.155 4.320 0.000 0.000 0.219 184 A C 2.044 179.593 177.584 -0.059 0.000 1.169 184 A CA 1.633 53.602 52.037 -0.114 0.000 0.635 184 A CB -0.467 18.479 19.000 -0.091 0.000 0.810 184 A HN 0.810 nan 8.150 nan 0.000 0.446 185 Q N -2.073 117.688 119.800 -0.065 0.000 2.219 185 Q HA 0.406 4.746 4.340 0.000 0.000 0.209 185 Q C 0.789 176.834 176.000 0.076 0.000 0.854 185 Q CA 0.432 56.246 55.803 0.018 0.000 0.960 185 Q CB -0.115 28.649 28.738 0.044 0.000 1.116 185 Q HN 0.857 nan 8.270 nan 0.000 0.500 186 G N 1.713 110.558 108.800 0.075 0.000 2.246 186 G HA2 -0.300 3.660 3.960 0.000 0.000 0.273 186 G HA3 -0.300 3.660 3.960 0.000 0.000 0.273 186 G C -0.504 174.611 174.900 0.359 0.000 1.055 186 G CA 0.081 45.330 45.100 0.249 0.000 0.851 186 G HN 0.616 nan 8.290 nan 0.000 0.500 187 W N 0.232 121.645 121.300 0.188 0.000 2.505 187 W HA 0.386 5.046 4.660 0.000 0.000 0.332 187 W C 1.307 178.093 176.519 0.445 0.000 1.434 187 W CA 1.288 58.796 57.345 0.270 0.000 1.320 187 W CB 0.133 29.725 29.460 0.221 0.000 1.363 187 W HN 1.435 nan 8.180 nan 0.000 0.565 188 G N 3.302 111.934 108.800 -0.280 0.000 2.184 188 G HA2 0.082 4.042 3.960 0.000 0.000 0.264 188 G HA3 0.082 4.042 3.960 0.000 0.000 0.264 188 G C 0.491 175.238 174.900 -0.254 0.000 0.975 188 G CA 0.240 45.065 45.100 -0.460 0.000 0.642 188 G HN 1.907 nan 8.290 nan 0.000 0.536 189 G N -2.345 106.441 108.800 -0.023 0.000 2.325 189 G HA2 0.635 4.595 3.960 0.000 0.000 0.285 189 G HA3 0.635 4.595 3.960 0.000 0.000 0.285 189 G C -0.329 174.631 174.900 0.101 0.000 1.303 189 G CA 0.769 45.831 45.100 -0.064 0.000 0.970 189 G HN 1.947 nan 8.290 nan 0.000 0.490 190 R N -1.415 119.053 120.500 -0.053 0.000 2.340 190 R HA 0.619 4.959 4.340 0.000 0.000 0.300 190 R C -0.362 176.063 176.300 0.209 0.000 1.069 190 R CA 0.259 56.375 56.100 0.026 0.000 0.984 190 R CB 0.062 30.160 30.300 -0.337 0.000 1.003 190 R HN 0.823 nan 8.270 nan 0.000 0.459 191 W N -0.137 121.290 121.300 0.212 0.000 2.703 191 W HA 0.744 5.404 4.660 0.000 0.000 0.359 191 W C -0.007 176.724 176.519 0.352 0.000 1.168 191 W CA -0.009 57.512 57.345 0.293 0.000 1.177 191 W CB 1.714 31.297 29.460 0.204 0.000 1.434 191 W HN 0.765 nan 8.180 nan 0.000 0.618 192 L N 0.985 122.520 121.223 0.521 0.000 2.562 192 L HA 0.741 5.081 4.340 0.000 0.000 0.266 192 L C -1.464 175.539 176.870 0.222 0.000 0.949 192 L CA -0.982 54.026 54.840 0.281 0.000 0.879 192 L CB 0.866 42.967 42.059 0.070 0.000 1.278 192 L HN 0.272 nan 8.230 nan 0.000 0.404 193 V N 3.858 123.869 119.914 0.160 0.000 2.383 193 V HA 0.778 4.898 4.120 0.000 0.000 0.275 193 V C 0.503 176.625 176.094 0.046 0.000 1.036 193 V CA -0.309 62.055 62.300 0.107 0.000 0.889 193 V CB 1.249 33.117 31.823 0.075 0.000 0.985 193 V HN 1.512 nan 8.190 nan 0.000 0.459 194 V N 2.478 122.407 119.914 0.025 0.000 3.074 194 V HA 1.055 5.175 4.120 0.000 0.000 0.314 194 V C 0.302 176.391 176.094 -0.008 0.000 1.117 194 V CA -0.357 61.941 62.300 -0.004 0.000 1.014 194 V CB 1.793 33.600 31.823 -0.027 0.000 1.057 194 V HN 0.836 nan 8.190 nan 0.000 0.438 195 G N -0.180 108.611 108.800 -0.015 0.000 2.511 195 G HA2 0.597 4.557 3.960 0.000 0.000 0.316 195 G HA3 0.597 4.557 3.960 0.000 0.000 0.316 195 G C 0.826 175.715 174.900 -0.018 0.000 1.210 195 G CA -0.334 44.758 45.100 -0.014 0.000 0.969 195 G HN 1.563 nan 8.290 nan 0.000 0.492 196 A N -0.305 122.507 122.820 -0.014 0.000 2.015 196 A HA 0.006 4.326 4.320 0.000 0.000 0.219 196 A C 1.719 179.291 177.584 -0.020 0.000 1.163 196 A CA 2.037 54.066 52.037 -0.015 0.000 0.646 196 A CB -0.229 18.766 19.000 -0.008 0.000 0.806 196 A HN 0.600 nan 8.150 nan 0.000 0.448 197 D N -0.620 119.768 120.400 -0.021 0.000 2.328 197 D HA 0.095 4.735 4.640 0.000 0.000 0.221 197 D C 0.567 176.847 176.300 -0.032 0.000 1.072 197 D CA -0.068 53.918 54.000 -0.024 0.000 0.850 197 D CB -1.026 39.762 40.800 -0.019 0.000 0.922 197 D HN 0.134 nan 8.370 nan 0.000 0.516 198 V N 1.158 121.049 119.914 -0.038 0.000 2.843 198 V HA -0.071 4.049 4.120 0.000 0.000 0.305 198 V C -0.125 175.932 176.094 -0.061 0.000 1.120 198 V CA 0.091 62.361 62.300 -0.050 0.000 1.254 198 V CB 0.406 32.194 31.823 -0.058 0.000 0.901 198 V HN 0.146 nan 8.190 nan 0.000 0.503 199 D N 7.002 127.362 120.400 -0.066 0.000 2.317 199 D HA 0.336 4.976 4.640 0.000 0.000 0.252 199 D C -1.579 174.658 176.300 -0.106 0.000 1.174 199 D CA -1.382 52.574 54.000 -0.074 0.000 0.866 199 D CB 1.775 42.537 40.800 -0.064 0.000 1.127 199 D HN 0.375 nan 8.370 nan 0.000 0.467 200 P HA -0.106 nan 4.420 nan 0.000 0.212 200 P C 1.382 178.558 177.300 -0.206 0.000 1.178 200 P CA 1.527 64.525 63.100 -0.171 0.000 0.915 200 P CB -0.014 31.597 31.700 -0.148 0.000 0.788 201 G N -0.442 108.265 108.800 -0.154 0.000 2.529 201 G HA2 -0.398 3.562 3.960 0.000 0.000 0.219 201 G HA3 -0.398 3.562 3.960 0.000 0.000 0.219 201 G C 1.896 176.715 174.900 -0.136 0.000 1.177 201 G CA 2.219 47.235 45.100 -0.140 0.000 0.773 201 G HN 0.360 nan 8.290 nan 0.000 0.573 202 R N -0.004 120.430 120.500 -0.110 0.000 2.083 202 R HA 0.060 4.400 4.340 0.000 0.000 0.237 202 R C 2.556 178.779 176.300 -0.129 0.000 1.137 202 R CA 1.933 57.975 56.100 -0.096 0.000 0.951 202 R CB -1.296 28.958 30.300 -0.076 0.000 0.851 202 R HN 0.475 nan 8.270 nan 0.000 0.434 203 L N 0.102 121.225 121.223 -0.166 0.000 2.017 203 L HA 0.054 4.394 4.340 0.000 0.000 0.208 203 L C 2.866 179.577 176.870 -0.264 0.000 1.073 203 L CA 2.343 57.057 54.840 -0.210 0.000 0.745 203 L CB -0.899 41.031 42.059 -0.215 0.000 0.894 203 L HN 0.468 nan 8.230 nan 0.000 0.432 204 A N -0.455 122.143 122.820 -0.370 0.000 1.908 204 A HA -0.183 4.137 4.320 0.000 0.000 0.218 204 A C 2.456 179.987 177.584 -0.089 0.000 1.181 204 A CA 2.132 53.860 52.037 -0.515 0.000 0.627 204 A CB -1.285 17.224 19.000 -0.818 0.000 0.818 204 A HN 0.606 nan 8.150 nan 0.000 0.445 205 A N -1.134 121.632 122.820 -0.090 0.000 1.933 205 A HA -0.087 4.233 4.320 0.000 0.000 0.218 205 A C 2.311 179.888 177.584 -0.012 0.000 1.175 205 A CA 2.341 54.370 52.037 -0.015 0.000 0.628 205 A CB -1.216 17.766 19.000 -0.031 0.000 0.814 205 A HN 0.457 nan 8.150 nan 0.000 0.444 206 T N 0.583 115.090 114.554 -0.078 0.000 2.701 206 T HA -0.065 4.285 4.350 0.000 0.000 0.263 206 T C 1.843 176.450 174.700 -0.154 0.000 1.040 206 T CA 1.469 63.505 62.100 -0.107 0.000 1.147 206 T CB -0.413 68.346 68.868 -0.181 0.000 0.865 206 T HN 0.378 nan 8.240 nan 0.000 0.426 207 L N 0.110 121.169 121.223 -0.274 0.000 2.046 207 L HA -0.047 4.293 4.340 0.000 0.000 0.208 207 L C 2.555 179.478 176.870 0.088 0.000 1.077 207 L CA 1.486 56.078 54.840 -0.414 0.000 0.747 207 L CB -0.487 41.383 42.059 -0.316 0.000 0.896 207 L HN 0.308 nan 8.230 nan 0.000 0.432 208 A N -1.700 121.227 122.820 0.179 0.000 1.878 208 A HA 0.734 5.054 4.320 0.000 0.000 0.188 208 A C -1.905 175.763 177.584 0.139 0.000 2.104 208 A CA 0.784 52.928 52.037 0.179 0.000 1.140 208 A CB 0.052 19.139 19.000 0.145 0.000 1.057 208 A HN 0.206 nan 8.150 nan 0.000 0.646 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P CA 0.000 nan 63.100 nan 0.000 0.800 209 P CB 0.000 nan 31.700 nan 0.000 0.726