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 1g3u_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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 L N 6.297 127.510 121.223 -0.016 0.000 2.298 2 L HA 0.731 5.068 4.340 -0.006 0.000 0.284 2 L C -1.659 175.209 176.870 -0.003 0.000 1.013 2 L CA -0.141 54.672 54.840 -0.044 0.000 0.824 2 L CB 1.361 43.380 42.059 -0.066 0.000 1.221 2 L HN 0.696 nan 8.230 nan 0.000 0.418 3 I N 4.732 125.293 120.570 -0.015 0.000 2.433 3 I HA 0.691 4.858 4.170 -0.006 0.000 0.292 3 I C -0.149 175.956 176.117 -0.019 0.000 1.001 3 I CA -0.674 60.650 61.300 0.039 0.000 1.119 3 I CB 1.944 39.982 38.000 0.063 0.000 1.289 3 I HN 0.745 nan 8.210 nan 0.000 0.438 4 A N 7.310 130.127 122.820 -0.005 0.000 2.318 4 A HA 0.751 5.068 4.320 -0.006 0.000 0.324 4 A C -0.673 176.916 177.584 0.009 0.000 1.170 4 A CA -0.528 51.515 52.037 0.009 0.000 0.810 4 A CB 0.812 19.868 19.000 0.094 0.000 1.198 4 A HN 0.512 nan 8.150 nan 0.000 0.484 5 I N 2.668 123.259 120.570 0.035 0.000 2.315 5 I HA 0.380 4.547 4.170 -0.006 0.000 0.291 5 I C 0.074 176.222 176.117 0.052 0.000 1.006 5 I CA -0.073 61.244 61.300 0.028 0.000 1.265 5 I CB 0.747 38.763 38.000 0.026 0.000 1.387 5 I HN 0.619 nan 8.210 nan 0.000 0.475 6 E N 3.642 123.854 120.200 0.021 0.000 2.320 6 E HA 0.863 5.209 4.350 -0.006 0.000 0.264 6 E C -0.071 176.387 176.600 -0.236 0.000 0.923 6 E CA -0.713 55.685 56.400 -0.004 0.000 0.796 6 E CB 2.983 32.762 29.700 0.132 0.000 1.262 6 E HN 0.804 nan 8.360 nan 0.000 0.428 7 G N -0.625 107.871 108.800 -0.505 0.000 2.353 7 G HA2 0.172 4.129 3.960 -0.006 0.000 0.308 7 G HA3 0.172 4.129 3.960 -0.006 0.000 0.308 7 G C -0.395 174.517 174.900 0.021 0.000 1.418 7 G CA -0.419 44.388 45.100 -0.489 0.000 0.966 7 G HN 0.470 nan 8.290 nan 0.000 0.638 8 V N -1.519 118.459 119.914 0.107 0.000 3.441 8 V HA 0.512 4.628 4.120 -0.006 0.000 0.300 8 V C 0.354 176.587 176.094 0.232 0.000 1.091 8 V CA -0.394 62.059 62.300 0.255 0.000 1.099 8 V CB 0.681 32.586 31.823 0.136 0.000 1.138 8 V HN 0.672 nan 8.190 nan 0.000 0.471 9 D N 1.284 121.847 120.400 0.272 0.000 2.425 9 D HA 0.366 5.003 4.640 -0.006 0.000 0.247 9 D C 1.143 177.515 176.300 0.121 0.000 1.147 9 D CA 1.675 55.789 54.000 0.190 0.000 0.879 9 D CB 0.949 41.867 40.800 0.197 0.000 1.179 9 D HN 1.433 nan 8.370 nan 0.000 0.456 10 G N 1.940 110.795 108.800 0.093 0.000 2.137 10 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.237 10 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.237 10 G C 0.962 175.893 174.900 0.051 0.000 1.002 10 G CA 0.361 45.500 45.100 0.065 0.000 0.702 10 G HN 0.659 nan 8.290 nan 0.000 0.515 11 A N -0.565 122.287 122.820 0.052 0.000 2.072 11 A HA 0.564 4.881 4.320 -0.006 0.000 0.216 11 A C 2.477 180.074 177.584 0.021 0.000 1.156 11 A CA 2.021 54.077 52.037 0.031 0.000 0.701 11 A CB -0.217 18.796 19.000 0.020 0.000 0.816 11 A HN 2.462 nan 8.150 nan 0.000 0.458 12 G N -0.786 108.029 108.800 0.026 0.000 2.143 12 G HA2 -0.195 3.762 3.960 -0.006 0.000 0.175 12 G HA3 -0.195 3.762 3.960 -0.006 0.000 0.175 12 G C 0.762 175.672 174.900 0.017 0.000 1.004 12 G CA 0.483 45.594 45.100 0.018 0.000 0.671 12 G HN 0.437 nan 8.290 nan 0.000 0.512 13 K N 0.261 120.676 120.400 0.024 0.000 2.032 13 K HA -0.130 4.186 4.320 -0.006 0.000 0.209 13 K C 2.744 179.356 176.600 0.021 0.000 1.048 13 K CA 1.673 57.974 56.287 0.023 0.000 0.927 13 K CB -0.221 32.301 32.500 0.038 0.000 0.712 13 K HN 0.642 nan 8.250 nan 0.000 0.441 14 R N 0.637 121.152 120.500 0.026 0.000 2.096 14 R HA -0.065 4.271 4.340 -0.006 0.000 0.235 14 R C 1.932 178.238 176.300 0.011 0.000 1.127 14 R CA 1.756 57.867 56.100 0.019 0.000 0.968 14 R CB -1.003 29.312 30.300 0.024 0.000 0.861 14 R HN -0.042 nan 8.270 nan 0.000 0.440 15 T N 1.885 116.445 114.554 0.010 0.000 2.746 15 T HA -0.085 4.262 4.350 -0.006 0.000 0.267 15 T C 1.724 176.422 174.700 -0.003 0.000 1.039 15 T CA 1.243 63.344 62.100 0.003 0.000 1.142 15 T CB -0.190 68.679 68.868 0.003 0.000 0.866 15 T HN 0.138 nan 8.240 nan 0.000 0.444 16 L N 1.373 122.595 121.223 -0.002 0.000 2.083 16 L HA -0.004 4.333 4.340 -0.006 0.000 0.209 16 L C 2.394 179.260 176.870 -0.006 0.000 1.083 16 L CA 1.369 56.203 54.840 -0.010 0.000 0.752 16 L CB -0.741 41.312 42.059 -0.009 0.000 0.899 16 L HN 0.061 nan 8.230 nan 0.000 0.433 17 V N 0.799 120.716 119.914 0.004 0.000 2.287 17 V HA -0.338 3.779 4.120 -0.006 0.000 0.248 17 V C 2.642 178.741 176.094 0.010 0.000 1.053 17 V CA 2.120 64.426 62.300 0.010 0.000 1.027 17 V CB -0.939 30.887 31.823 0.004 0.000 0.646 17 V HN 0.757 nan 8.190 nan 0.000 0.447 18 E N 0.507 120.708 120.200 0.002 0.000 2.072 18 E HA -0.262 4.084 4.350 -0.006 0.000 0.191 18 E C 2.133 178.731 176.600 -0.003 0.000 0.985 18 E CA 1.475 57.876 56.400 0.001 0.000 0.801 18 E CB -0.351 29.348 29.700 -0.001 0.000 0.750 18 E HN 0.553 nan 8.360 nan 0.000 0.452 19 K N 0.133 120.524 120.400 -0.014 0.000 2.025 19 K HA -0.103 4.213 4.320 -0.006 0.000 0.207 19 K C 2.198 178.767 176.600 -0.052 0.000 1.049 19 K CA 1.143 57.411 56.287 -0.032 0.000 0.933 19 K CB -0.218 32.258 32.500 -0.039 0.000 0.714 19 K HN 0.073 nan 8.250 nan 0.000 0.438 20 L N 1.525 122.720 121.223 -0.047 0.000 2.017 20 L HA -0.211 4.125 4.340 -0.006 0.000 0.208 20 L C 2.326 179.208 176.870 0.018 0.000 1.073 20 L CA 1.989 56.785 54.840 -0.075 0.000 0.745 20 L CB -0.756 41.295 42.059 -0.013 0.000 0.894 20 L HN 0.221 nan 8.230 nan 0.000 0.432 21 S N -1.326 114.431 115.700 0.094 0.000 2.382 21 S HA -0.118 4.348 4.470 -0.006 0.000 0.228 21 S C 2.133 176.792 174.600 0.097 0.000 1.027 21 S CA 0.883 59.170 58.200 0.144 0.000 0.991 21 S CB -1.611 61.633 63.200 0.073 0.000 0.823 21 S HN 0.479 nan 8.310 nan 0.000 0.469 22 G N 1.662 110.481 108.800 0.031 0.000 2.418 22 G HA2 0.042 3.999 3.960 -0.006 0.000 0.217 22 G HA3 0.042 3.999 3.960 -0.006 0.000 0.217 22 G C 1.675 176.567 174.900 -0.013 0.000 1.158 22 G CA 0.925 46.031 45.100 0.010 0.000 0.771 22 G HN 0.782 nan 8.290 nan 0.000 0.545 23 A N 0.442 123.214 122.820 -0.080 0.000 1.877 23 A HA 0.135 4.452 4.320 -0.006 0.000 0.216 23 A C 2.164 179.656 177.584 -0.154 0.000 1.186 23 A CA 1.416 53.355 52.037 -0.164 0.000 0.620 23 A CB -0.564 18.264 19.000 -0.288 0.000 0.822 23 A HN 0.255 nan 8.150 nan 0.000 0.443 24 F N -0.012 119.924 119.950 -0.023 0.000 2.126 24 F HA -0.136 4.387 4.527 -0.006 0.000 0.299 24 F C 2.562 178.360 175.800 -0.003 0.000 1.096 24 F CA 1.737 59.728 58.000 -0.015 0.000 1.255 24 F CB -0.480 38.513 39.000 -0.013 0.000 0.997 24 F HN 0.115 nan 8.300 nan 0.000 0.479 25 R N -0.227 120.383 120.500 0.184 0.000 2.092 25 R HA -0.083 4.253 4.340 -0.006 0.000 0.231 25 R C 2.384 178.724 176.300 0.068 0.000 1.119 25 R CA 1.056 57.223 56.100 0.111 0.000 0.970 25 R CB -0.710 29.640 30.300 0.084 0.000 0.864 25 R HN 0.263 nan 8.270 nan 0.000 0.440 26 A N 0.916 123.762 122.820 0.042 0.000 2.019 26 A HA -0.072 4.245 4.320 -0.006 0.000 0.219 26 A C 2.066 179.663 177.584 0.022 0.000 1.164 26 A CA 1.661 53.709 52.037 0.018 0.000 0.644 26 A CB -0.306 18.689 19.000 -0.009 0.000 0.805 26 A HN 0.379 nan 8.150 nan 0.000 0.449 27 A N -2.087 120.758 122.820 0.041 0.000 2.275 27 A HA 0.448 4.764 4.320 -0.006 0.000 0.212 27 A C 1.610 179.234 177.584 0.066 0.000 1.201 27 A CA 1.051 53.117 52.037 0.050 0.000 0.843 27 A CB -0.715 18.323 19.000 0.064 0.000 0.873 27 A HN 1.818 nan 8.150 nan 0.000 0.492 28 G N -0.259 108.581 108.800 0.067 0.000 2.141 28 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.231 28 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.231 28 G C 0.022 174.959 174.900 0.062 0.000 0.984 28 G CA -0.032 45.101 45.100 0.055 0.000 0.660 28 G HN 0.534 nan 8.290 nan 0.000 0.525 29 R N 1.088 121.646 120.500 0.096 0.000 2.349 29 R HA 0.612 4.948 4.340 -0.006 0.000 0.299 29 R C 0.623 176.966 176.300 0.072 0.000 1.027 29 R CA -0.068 56.075 56.100 0.071 0.000 0.958 29 R CB 0.780 31.115 30.300 0.058 0.000 1.047 29 R HN 0.739 nan 8.270 nan 0.000 0.468 30 S N 0.455 116.189 115.700 0.058 0.000 2.549 30 S HA 0.360 4.826 4.470 -0.006 0.000 0.279 30 S C 0.256 174.959 174.600 0.172 0.000 1.321 30 S CA -0.766 57.508 58.200 0.124 0.000 1.054 30 S CB 0.929 64.174 63.200 0.076 0.000 0.899 30 S HN 0.341 nan 8.310 nan 0.000 0.497 31 V N 2.111 122.137 119.914 0.188 0.000 2.588 31 V HA 0.802 4.919 4.120 -0.006 0.000 0.304 31 V C 0.182 176.198 176.094 -0.130 0.000 1.042 31 V CA -0.619 61.704 62.300 0.038 0.000 0.877 31 V CB 1.331 33.174 31.823 0.035 0.000 0.996 31 V HN 1.228 nan 8.190 nan 0.000 0.425 32 A N 3.126 125.717 122.820 -0.382 0.000 2.355 32 A HA 0.977 5.293 4.320 -0.006 0.000 0.324 32 A C -0.031 177.371 177.584 -0.303 0.000 1.117 32 A CA -0.425 51.263 52.037 -0.581 0.000 0.785 32 A CB 1.798 20.113 19.000 -1.143 0.000 1.254 32 A HN 0.980 nan 8.150 nan 0.000 0.453 33 T N -0.689 113.722 114.554 -0.239 0.000 2.893 33 T HA 0.710 5.056 4.350 -0.006 0.000 0.291 33 T C -0.980 173.611 174.700 -0.181 0.000 1.028 33 T CA -0.623 61.378 62.100 -0.165 0.000 0.995 33 T CB 1.309 70.112 68.868 -0.109 0.000 1.051 33 T HN 1.213 nan 8.240 nan 0.000 0.470 34 L N 1.346 122.455 121.223 -0.189 0.000 2.445 34 L HA 0.872 5.208 4.340 -0.006 0.000 0.262 34 L C -1.299 175.370 176.870 -0.334 0.000 0.974 34 L CA -0.742 53.929 54.840 -0.282 0.000 0.822 34 L CB 1.977 43.847 42.059 -0.315 0.000 1.339 34 L HN 1.172 nan 8.230 nan 0.000 0.409 35 A N 3.611 126.180 122.820 -0.418 0.000 2.330 35 A HA 0.802 5.118 4.320 -0.006 0.000 0.313 35 A C -1.520 175.761 177.584 -0.505 0.000 1.124 35 A CA -0.288 51.560 52.037 -0.315 0.000 0.774 35 A CB 0.468 19.380 19.000 -0.147 0.000 1.198 35 A HN 0.480 nan 8.150 nan 0.000 0.465 36 F N 2.615 122.534 119.950 -0.051 0.000 2.422 36 F HA 0.565 5.088 4.527 -0.006 0.000 0.333 36 F C -2.018 173.666 175.800 -0.192 0.000 1.095 36 F CA -2.161 55.779 58.000 -0.099 0.000 1.038 36 F CB 1.605 40.602 39.000 -0.004 0.000 1.156 36 F HN 0.325 nan 8.300 nan 0.000 0.483 37 P HA 0.259 nan 4.420 nan 0.000 0.276 37 P C -0.751 176.282 177.300 -0.444 0.000 1.244 37 P CA -0.654 62.338 63.100 -0.179 0.000 0.801 37 P CB 0.613 32.171 31.700 -0.236 0.000 1.006 38 R N 1.586 121.980 120.500 -0.176 0.000 3.701 38 R HA 0.188 4.524 4.340 -0.006 0.000 0.210 38 R C -0.299 175.948 176.300 -0.090 0.000 1.598 38 R CA -0.349 55.642 56.100 -0.181 0.000 1.427 38 R CB -0.887 29.364 30.300 -0.081 0.000 1.339 38 R HN 0.469 nan 8.270 nan 0.000 0.720 39 Y N 0.556 120.888 120.300 0.054 0.000 2.805 39 Y HA -0.027 4.519 4.550 -0.007 0.000 0.331 39 Y C 1.832 177.748 175.900 0.028 0.000 1.241 39 Y CA 1.403 59.534 58.100 0.051 0.000 1.546 39 Y CB 0.171 38.658 38.460 0.045 0.000 1.248 39 Y HN 0.763 nan 8.280 nan 0.000 0.559 40 G N 1.885 110.794 108.800 0.182 0.000 2.268 40 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.240 40 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.240 40 G C 0.968 175.909 174.900 0.068 0.000 1.010 40 G CA 0.441 45.603 45.100 0.102 0.000 0.618 40 G HN 0.588 nan 8.290 nan 0.000 0.516 41 Q N -0.078 119.758 119.800 0.061 0.000 2.378 41 Q HA 0.348 4.685 4.340 -0.006 0.000 0.216 41 Q C 0.937 176.967 176.000 0.050 0.000 0.892 41 Q CA 0.980 56.808 55.803 0.042 0.000 0.931 41 Q CB 0.970 29.719 28.738 0.019 0.000 1.086 41 Q HN 0.850 nan 8.270 nan 0.000 0.528 42 S N -1.660 114.077 115.700 0.061 0.000 2.546 42 S HA 0.316 4.782 4.470 -0.006 0.000 0.274 42 S C 0.632 175.266 174.600 0.056 0.000 1.121 42 S CA -0.789 57.446 58.200 0.058 0.000 0.887 42 S CB 1.758 64.998 63.200 0.067 0.000 1.094 42 S HN -0.113 nan 8.310 nan 0.000 0.474 43 V N 2.156 122.092 119.914 0.036 0.000 2.343 43 V HA -0.098 4.018 4.120 -0.006 0.000 0.247 43 V C 3.022 179.119 176.094 0.005 0.000 1.051 43 V CA 2.431 64.743 62.300 0.020 0.000 1.036 43 V CB -1.618 30.207 31.823 0.003 0.000 0.654 43 V HN 1.035 nan 8.190 nan 0.000 0.451 44 A N 0.263 123.083 122.820 0.000 0.000 1.883 44 A HA -0.188 4.128 4.320 -0.006 0.000 0.217 44 A C 2.441 180.011 177.584 -0.023 0.000 1.186 44 A CA 2.386 54.406 52.037 -0.029 0.000 0.624 44 A CB -0.862 18.126 19.000 -0.020 0.000 0.822 44 A HN 0.585 nan 8.150 nan 0.000 0.444 45 A N -0.339 122.508 122.820 0.046 0.000 1.898 45 A HA -0.161 4.156 4.320 -0.006 0.000 0.216 45 A C 1.809 179.508 177.584 0.192 0.000 1.181 45 A CA 1.873 53.973 52.037 0.106 0.000 0.620 45 A CB -0.531 18.519 19.000 0.083 0.000 0.819 45 A HN 0.470 nan 8.150 nan 0.000 0.442 46 D N 0.001 120.500 120.400 0.165 0.000 2.117 46 D HA -0.072 4.565 4.640 -0.006 0.000 0.198 46 D C 1.901 178.282 176.300 0.134 0.000 0.982 46 D CA 1.023 55.134 54.000 0.184 0.000 0.828 46 D CB -0.324 40.553 40.800 0.128 0.000 0.967 46 D HN 0.505 nan 8.370 nan 0.000 0.464 47 I N 1.263 121.859 120.570 0.043 0.000 2.226 47 I HA -0.262 3.905 4.170 -0.006 0.000 0.245 47 I C 2.491 178.621 176.117 0.021 0.000 1.100 47 I CA 0.959 62.240 61.300 -0.031 0.000 1.374 47 I CB -0.247 37.621 38.000 -0.219 0.000 1.057 47 I HN -0.082 nan 8.210 nan 0.000 0.413 48 A N 0.917 123.707 122.820 -0.051 0.000 1.883 48 A HA -0.231 4.085 4.320 -0.006 0.000 0.217 48 A C 2.560 180.175 177.584 0.051 0.000 1.186 48 A CA 2.157 54.114 52.037 -0.133 0.000 0.624 48 A CB -0.910 17.811 19.000 -0.465 0.000 0.822 48 A HN 0.447 nan 8.150 nan 0.000 0.444 49 A N -0.352 122.590 122.820 0.204 0.000 1.877 49 A HA -0.172 4.144 4.320 -0.006 0.000 0.216 49 A C 1.913 179.626 177.584 0.214 0.000 1.186 49 A CA 1.745 53.933 52.037 0.252 0.000 0.620 49 A CB -0.591 18.558 19.000 0.248 0.000 0.822 49 A HN 0.632 nan 8.150 nan 0.000 0.443 50 E N -0.190 120.121 120.200 0.186 0.000 2.077 50 E HA -0.104 4.242 4.350 -0.006 0.000 0.193 50 E C 2.278 178.954 176.600 0.126 0.000 0.989 50 E CA 1.016 57.510 56.400 0.156 0.000 0.800 50 E CB -0.316 29.507 29.700 0.205 0.000 0.746 50 E HN 0.619 nan 8.360 nan 0.000 0.452 51 A N 1.107 124.040 122.820 0.190 0.000 1.908 51 A HA -0.167 4.150 4.320 -0.006 0.000 0.218 51 A C 2.130 179.710 177.584 -0.007 0.000 1.181 51 A CA 1.097 53.196 52.037 0.103 0.000 0.627 51 A CB -0.611 18.440 19.000 0.085 0.000 0.818 51 A HN 0.171 nan 8.150 nan 0.000 0.445 52 L N -1.552 119.632 121.223 -0.064 0.000 2.456 52 L HA -0.107 4.230 4.340 -0.006 0.000 0.224 52 L C 1.413 178.107 176.870 -0.292 0.000 1.148 52 L CA 0.858 55.565 54.840 -0.221 0.000 0.825 52 L CB -0.421 41.435 42.059 -0.337 0.000 0.937 52 L HN 0.500 nan 8.230 nan 0.000 0.450 53 H N -0.910 118.124 119.070 -0.059 0.000 2.505 53 H HA 0.236 4.789 4.556 -0.005 0.000 0.289 53 H C 1.304 176.597 175.328 -0.058 0.000 1.052 53 H CA 0.550 56.565 56.048 -0.055 0.000 1.156 53 H CB 0.551 30.276 29.762 -0.061 0.000 1.507 53 H HN 0.275 nan 8.280 nan 0.000 0.548 54 G N 0.108 108.913 108.800 0.007 0.000 2.179 54 G HA2 -0.227 3.730 3.960 -0.006 0.000 0.220 54 G HA3 -0.227 3.730 3.960 -0.006 0.000 0.220 54 G C 0.185 175.052 174.900 -0.055 0.000 0.990 54 G CA -0.228 44.863 45.100 -0.015 0.000 0.646 54 G HN 0.424 nan 8.290 nan 0.000 0.517 55 E N -0.317 119.815 120.200 -0.113 0.000 2.330 55 E HA 0.538 4.885 4.350 -0.006 0.000 0.256 55 E C 0.512 176.978 176.600 -0.223 0.000 1.146 55 E CA -0.730 55.492 56.400 -0.298 0.000 0.945 55 E CB 0.319 29.649 29.700 -0.616 0.000 1.182 55 E HN 0.366 nan 8.360 nan 0.000 0.480 56 H N -0.615 118.456 119.070 0.002 0.000 2.819 56 H HA -0.192 4.360 4.556 -0.007 0.000 0.315 56 H C 0.910 176.237 175.328 -0.002 0.000 1.242 56 H CA 0.618 56.665 56.048 -0.002 0.000 1.157 56 H CB -2.148 27.610 29.762 -0.007 0.000 1.451 56 H HN 0.951 nan 8.280 nan 0.000 0.430 57 G N 1.418 110.254 108.800 0.060 0.000 2.685 57 G HA2 -0.444 3.512 3.960 -0.006 0.000 0.329 57 G HA3 -0.444 3.512 3.960 -0.006 0.000 0.329 57 G C 0.822 175.746 174.900 0.040 0.000 1.271 57 G CA 1.377 46.502 45.100 0.041 0.000 1.003 57 G HN 0.607 nan 8.290 nan 0.000 0.549 58 D N 1.044 121.467 120.400 0.038 0.000 2.325 58 D HA 0.224 4.860 4.640 -0.006 0.000 0.234 58 D C 2.118 178.440 176.300 0.036 0.000 1.122 58 D CA 0.506 54.526 54.000 0.032 0.000 0.850 58 D CB 0.110 40.925 40.800 0.024 0.000 0.921 58 D HN 0.489 nan 8.370 nan 0.000 0.513 59 L N 0.392 121.642 121.223 0.046 0.000 1.994 59 L HA -0.134 4.202 4.340 -0.006 0.000 0.208 59 L C 2.262 179.151 176.870 0.031 0.000 1.071 59 L CA 1.601 56.463 54.840 0.036 0.000 0.745 59 L CB -0.263 41.824 42.059 0.046 0.000 0.892 59 L HN 0.168 nan 8.230 nan 0.000 0.431 60 A N -0.866 121.975 122.820 0.035 0.000 2.121 60 A HA -0.165 4.151 4.320 -0.006 0.000 0.218 60 A C 2.344 179.972 177.584 0.073 0.000 1.154 60 A CA 1.407 53.468 52.037 0.039 0.000 0.679 60 A CB -0.620 18.389 19.000 0.014 0.000 0.795 60 A HN 0.647 nan 8.150 nan 0.000 0.458 61 S N -0.725 115.010 115.700 0.058 0.000 2.481 61 S HA 0.029 4.496 4.470 -0.006 0.000 0.231 61 S C 1.045 175.680 174.600 0.059 0.000 0.996 61 S CA 0.702 58.938 58.200 0.061 0.000 0.942 61 S CB -0.498 62.728 63.200 0.043 0.000 0.768 61 S HN 0.474 nan 8.310 nan 0.000 0.520 62 S N 0.750 116.482 115.700 0.054 0.000 2.430 62 S HA 0.397 4.863 4.470 -0.006 0.000 0.289 62 S C 1.052 175.689 174.600 0.061 0.000 1.143 62 S CA -0.737 57.495 58.200 0.054 0.000 1.067 62 S CB 0.998 64.223 63.200 0.042 0.000 0.964 62 S HN 0.189 nan 8.310 nan 0.000 0.485 63 V N 6.111 126.059 119.914 0.058 0.000 2.295 63 V HA -0.149 3.968 4.120 -0.006 0.000 0.246 63 V C 1.588 177.607 176.094 -0.125 0.000 1.049 63 V CA 1.871 64.161 62.300 -0.016 0.000 1.024 63 V CB -1.056 30.724 31.823 -0.072 0.000 0.648 63 V HN 0.956 nan 8.190 nan 0.000 0.447 64 Y N 0.351 120.539 120.300 -0.187 0.000 2.314 64 Y HA -0.007 4.537 4.550 -0.009 0.000 0.293 64 Y C 2.466 178.268 175.900 -0.163 0.000 1.129 64 Y CA 0.997 58.894 58.100 -0.338 0.000 1.201 64 Y CB -0.756 37.414 38.460 -0.483 0.000 0.999 64 Y HN 0.174 nan 8.280 nan 0.000 0.541 65 A N -0.061 122.788 122.820 0.047 0.000 1.883 65 A HA -0.215 4.102 4.320 -0.006 0.000 0.217 65 A C 2.204 179.775 177.584 -0.020 0.000 1.186 65 A CA 1.878 53.930 52.037 0.024 0.000 0.624 65 A CB -0.594 18.414 19.000 0.013 0.000 0.822 65 A HN 0.263 nan 8.150 nan 0.000 0.444 66 M N -0.402 119.185 119.600 -0.022 0.000 2.117 66 M HA -0.101 4.376 4.480 -0.006 0.000 0.262 66 M C 2.539 178.813 176.300 -0.043 0.000 1.065 66 M CA 1.575 56.828 55.300 -0.078 0.000 1.114 66 M CB -1.647 31.014 32.600 0.103 0.000 1.361 66 M HN 0.490 nan 8.290 nan 0.000 0.408 67 A N -0.145 122.727 122.820 0.087 0.000 1.908 67 A HA -0.163 4.153 4.320 -0.006 0.000 0.218 67 A C 2.337 180.073 177.584 0.253 0.000 1.181 67 A CA 2.402 54.566 52.037 0.212 0.000 0.627 67 A CB -1.201 17.835 19.000 0.059 0.000 0.818 67 A HN 0.496 nan 8.150 nan 0.000 0.445 68 T N 0.568 115.257 114.554 0.225 0.000 2.746 68 T HA -0.104 4.242 4.350 -0.006 0.000 0.267 68 T C 1.808 176.547 174.700 0.066 0.000 1.039 68 T CA 1.475 63.719 62.100 0.240 0.000 1.142 68 T CB -0.414 68.596 68.868 0.237 0.000 0.866 68 T HN 0.381 nan 8.240 nan 0.000 0.444 69 L N -0.240 120.940 121.223 -0.071 0.000 2.042 69 L HA -0.083 4.254 4.340 -0.006 0.000 0.210 69 L C 2.362 179.136 176.870 -0.160 0.000 1.076 69 L CA 1.435 56.167 54.840 -0.180 0.000 0.749 69 L CB -0.664 41.186 42.059 -0.347 0.000 0.893 69 L HN 0.226 nan 8.230 nan 0.000 0.432 70 F N 0.077 120.044 119.950 0.028 0.000 2.186 70 F HA -0.137 4.386 4.527 -0.007 0.000 0.299 70 F C 2.609 178.375 175.800 -0.057 0.000 1.090 70 F CA 0.946 58.942 58.000 -0.006 0.000 1.307 70 F CB -1.098 37.899 39.000 -0.005 0.000 1.019 70 F HN 0.000 nan 8.300 nan 0.000 0.489 71 A N 0.280 123.170 122.820 0.116 0.000 1.902 71 A HA -0.112 4.205 4.320 -0.006 0.000 0.217 71 A C 2.281 179.844 177.584 -0.036 0.000 1.181 71 A CA 1.328 53.356 52.037 -0.016 0.000 0.623 71 A CB -1.093 17.895 19.000 -0.020 0.000 0.818 71 A HN 0.373 nan 8.150 nan 0.000 0.443 72 L N -0.491 120.731 121.223 -0.001 0.000 2.083 72 L HA -0.201 4.136 4.340 -0.006 0.000 0.209 72 L C 2.424 179.303 176.870 0.015 0.000 1.083 72 L CA 1.618 56.456 54.840 -0.003 0.000 0.752 72 L CB -0.604 41.455 42.059 -0.000 0.000 0.899 72 L HN 0.457 nan 8.230 nan 0.000 0.433 73 D N 0.449 120.875 120.400 0.044 0.000 2.092 73 D HA -0.214 4.422 4.640 -0.006 0.000 0.193 73 D C 2.296 178.660 176.300 0.108 0.000 0.994 73 D CA 1.605 55.666 54.000 0.102 0.000 0.828 73 D CB 0.058 40.964 40.800 0.178 0.000 0.963 73 D HN 0.072 nan 8.370 nan 0.000 0.450 74 R N -0.159 120.325 120.500 -0.028 0.000 2.081 74 R HA -0.039 4.297 4.340 -0.006 0.000 0.235 74 R C 2.411 178.677 176.300 -0.056 0.000 1.131 74 R CA 1.183 57.179 56.100 -0.174 0.000 0.960 74 R CB -0.397 29.627 30.300 -0.460 0.000 0.856 74 R HN 0.218 nan 8.270 nan 0.000 0.436 75 A N 0.614 123.397 122.820 -0.061 0.000 1.940 75 A HA -0.117 4.200 4.320 -0.006 0.000 0.219 75 A C 2.304 179.874 177.584 -0.024 0.000 1.176 75 A CA 1.788 53.791 52.037 -0.057 0.000 0.631 75 A CB -1.016 17.951 19.000 -0.055 0.000 0.814 75 A HN 0.490 nan 8.150 nan 0.000 0.446 76 G N -1.261 107.554 108.800 0.024 0.000 2.509 76 G HA2 0.145 4.102 3.960 -0.006 0.000 0.218 76 G HA3 0.145 4.102 3.960 -0.006 0.000 0.218 76 G C 1.180 176.129 174.900 0.081 0.000 1.124 76 G CA 1.034 46.167 45.100 0.055 0.000 0.776 76 G HN 0.878 nan 8.290 nan 0.000 0.547 77 A N -0.304 122.583 122.820 0.111 0.000 2.430 77 A HA 0.535 4.851 4.320 -0.006 0.000 0.243 77 A C 2.110 179.750 177.584 0.093 0.000 1.254 77 A CA 0.279 52.411 52.037 0.158 0.000 0.914 77 A CB 0.236 19.450 19.000 0.356 0.000 0.998 77 A HN 0.111 nan 8.150 nan 0.000 0.515 78 V N 0.116 120.008 119.914 -0.036 0.000 2.287 78 V HA -0.278 3.839 4.120 -0.006 0.000 0.248 78 V C 2.394 178.420 176.094 -0.114 0.000 1.053 78 V CA 2.263 64.491 62.300 -0.119 0.000 1.027 78 V CB -0.961 30.690 31.823 -0.287 0.000 0.646 78 V HN 0.679 nan 8.190 nan 0.000 0.447 79 H N -0.085 119.025 119.070 0.066 0.000 2.389 79 H HA -0.082 4.471 4.556 -0.006 0.000 0.299 79 H C 2.490 177.851 175.328 0.055 0.000 1.081 79 H CA 1.827 57.907 56.048 0.053 0.000 1.345 79 H CB -0.697 29.090 29.762 0.042 0.000 1.393 79 H HN 0.417 nan 8.280 nan 0.000 0.520 80 T N 1.594 116.243 114.554 0.158 0.000 2.684 80 T HA -0.102 4.244 4.350 -0.006 0.000 0.267 80 T C 2.396 177.147 174.700 0.085 0.000 1.036 80 T CA 1.248 63.412 62.100 0.107 0.000 1.148 80 T CB -0.319 68.602 68.868 0.089 0.000 0.863 80 T HN 0.213 nan 8.240 nan 0.000 0.436 81 I N 0.987 121.612 120.570 0.091 0.000 2.163 81 I HA -0.245 3.921 4.170 -0.006 0.000 0.243 81 I C 2.856 179.009 176.117 0.060 0.000 1.085 81 I CA 1.484 62.825 61.300 0.068 0.000 1.347 81 I CB -0.463 37.592 38.000 0.092 0.000 1.044 81 I HN 0.288 nan 8.210 nan 0.000 0.408 82 Q N 0.467 120.313 119.800 0.077 0.000 2.124 82 Q HA -0.153 4.183 4.340 -0.006 0.000 0.202 82 Q C 2.387 178.436 176.000 0.081 0.000 0.977 82 Q CA 1.611 57.461 55.803 0.078 0.000 0.850 82 Q CB -0.437 28.362 28.738 0.102 0.000 0.901 82 Q HN 0.667 nan 8.270 nan 0.000 0.429 83 G N 0.863 109.720 108.800 0.094 0.000 2.418 83 G HA2 -0.235 3.722 3.960 -0.006 0.000 0.217 83 G HA3 -0.235 3.722 3.960 -0.006 0.000 0.217 83 G C 1.377 176.344 174.900 0.112 0.000 1.158 83 G CA 0.609 45.764 45.100 0.092 0.000 0.771 83 G HN 0.186 nan 8.290 nan 0.000 0.545 84 L N 0.023 121.310 121.223 0.106 0.000 2.046 84 L HA -0.110 4.227 4.340 -0.006 0.000 0.208 84 L C 3.011 179.978 176.870 0.162 0.000 1.077 84 L CA 0.753 55.680 54.840 0.144 0.000 0.747 84 L CB -0.572 41.481 42.059 -0.010 0.000 0.896 84 L HN 0.242 nan 8.230 nan 0.000 0.432 85 C N -0.162 119.186 119.300 0.079 0.000 2.422 85 C HA -0.160 4.296 4.460 -0.006 0.000 0.279 85 C C 3.410 178.435 174.990 0.058 0.000 1.305 85 C CA 1.288 60.339 59.018 0.055 0.000 1.757 85 C CB -1.305 26.451 27.740 0.026 0.000 1.962 85 C HN 0.580 nan 8.230 nan 0.000 0.499 86 R N 0.433 120.969 120.500 0.060 0.000 2.090 86 R HA 0.101 4.438 4.340 -0.006 0.000 0.228 86 R C 2.314 178.625 176.300 0.019 0.000 1.110 86 R CA 1.900 58.021 56.100 0.035 0.000 0.973 86 R CB -1.575 28.744 30.300 0.033 0.000 0.869 86 R HN 0.609 nan 8.270 nan 0.000 0.440 87 G N -1.844 106.984 108.800 0.046 0.000 2.539 87 G HA2 0.256 4.212 3.960 -0.006 0.000 0.215 87 G HA3 0.256 4.212 3.960 -0.006 0.000 0.215 87 G C 0.143 174.893 174.900 -0.250 0.000 1.141 87 G CA 0.148 45.197 45.100 -0.085 0.000 0.806 87 G HN 0.491 nan 8.290 nan 0.000 0.533 88 Y N -0.131 120.151 120.300 -0.031 0.000 2.509 88 Y HA 0.367 4.914 4.550 -0.006 0.000 0.341 88 Y C 0.771 176.635 175.900 -0.061 0.000 1.038 88 Y CA -1.149 56.925 58.100 -0.044 0.000 1.089 88 Y CB 1.799 40.229 38.460 -0.050 0.000 1.241 88 Y HN -0.130 nan 8.280 nan 0.000 0.468 89 D N 0.477 120.919 120.400 0.070 0.000 2.097 89 D HA -0.026 4.611 4.640 -0.006 0.000 0.197 89 D C -0.268 175.985 176.300 -0.078 0.000 0.984 89 D CA 1.528 55.519 54.000 -0.015 0.000 0.826 89 D CB 0.272 41.050 40.800 -0.036 0.000 0.973 89 D HN 0.113 nan 8.370 nan 0.000 0.460 90 V N 1.264 121.106 119.914 -0.120 0.000 2.531 90 V HA 0.302 4.419 4.120 -0.006 0.000 0.301 90 V C -0.177 175.819 176.094 -0.163 0.000 1.034 90 V CA -0.774 61.369 62.300 -0.262 0.000 0.865 90 V CB 2.626 34.059 31.823 -0.651 0.000 0.995 90 V HN -0.251 nan 8.190 nan 0.000 0.424 91 V N 6.259 126.089 119.914 -0.140 0.000 2.384 91 V HA 0.536 4.653 4.120 -0.006 0.000 0.287 91 V C -0.248 175.770 176.094 -0.127 0.000 1.020 91 V CA -0.364 61.854 62.300 -0.138 0.000 0.850 91 V CB 1.659 33.416 31.823 -0.111 0.000 0.987 91 V HN 0.690 nan 8.190 nan 0.000 0.436 92 I N 6.020 126.520 120.570 -0.117 0.000 2.362 92 I HA 0.461 4.628 4.170 -0.006 0.000 0.289 92 I C -0.605 175.466 176.117 -0.077 0.000 0.994 92 I CA -0.418 60.840 61.300 -0.070 0.000 1.158 92 I CB 1.629 39.617 38.000 -0.018 0.000 1.315 92 I HN 0.337 nan 8.210 nan 0.000 0.451 93 L N 5.187 126.372 121.223 -0.062 0.000 2.307 93 L HA 0.401 4.737 4.340 -0.006 0.000 0.284 93 L C -0.263 176.625 176.870 0.029 0.000 1.023 93 L CA -0.609 54.213 54.840 -0.030 0.000 0.810 93 L CB 1.485 43.521 42.059 -0.037 0.000 1.231 93 L HN 0.524 nan 8.230 nan 0.000 0.423 94 D N 5.767 126.181 120.400 0.024 0.000 2.441 94 D HA 0.269 4.905 4.640 -0.006 0.000 0.221 94 D C -0.164 176.210 176.300 0.124 0.000 1.156 94 D CA -0.065 53.966 54.000 0.051 0.000 0.896 94 D CB 0.263 41.070 40.800 0.012 0.000 1.028 94 D HN 0.434 nan 8.370 nan 0.000 0.509 95 R N 1.099 121.701 120.500 0.170 0.000 1.008 95 R HA -0.241 4.096 4.340 -0.006 0.000 0.429 95 R C -1.361 175.181 176.300 0.404 0.000 1.364 95 R CA 0.250 56.496 56.100 0.243 0.000 1.225 95 R CB -0.877 29.530 30.300 0.178 0.000 3.501 95 R HN 0.569 nan 8.270 nan 0.000 0.510 96 Y N 0.584 120.976 120.300 0.153 0.000 3.129 96 Y HA 0.347 4.893 4.550 -0.005 0.000 0.266 96 Y C 1.058 176.972 175.900 0.025 0.000 2.052 96 Y CA -0.060 58.079 58.100 0.064 0.000 1.035 96 Y CB 0.090 38.617 38.460 0.111 0.000 2.140 96 Y HN 0.158 nan 8.280 nan 0.000 0.420 97 V N 1.427 121.080 119.914 -0.435 0.000 2.407 97 V HA -0.221 3.895 4.120 -0.006 0.000 0.248 97 V C 2.266 178.388 176.094 0.047 0.000 1.055 97 V CA 2.440 64.518 62.300 -0.370 0.000 1.049 97 V CB -1.574 29.796 31.823 -0.754 0.000 0.662 97 V HN 0.735 nan 8.190 nan 0.000 0.455 98 A N -0.355 122.648 122.820 0.306 0.000 2.024 98 A HA -0.211 4.106 4.320 -0.006 0.000 0.220 98 A C 2.473 180.135 177.584 0.129 0.000 1.164 98 A CA 2.065 54.275 52.037 0.287 0.000 0.643 98 A CB -0.631 18.775 19.000 0.676 0.000 0.806 98 A HN 0.511 nan 8.150 nan 0.000 0.451 99 S N 0.366 116.201 115.700 0.224 0.000 2.370 99 S HA -0.196 4.271 4.470 -0.006 0.000 0.226 99 S C 1.995 176.631 174.600 0.059 0.000 1.033 99 S CA 1.548 59.873 58.200 0.207 0.000 1.011 99 S CB -0.448 62.844 63.200 0.153 0.000 0.852 99 S HN 0.703 nan 8.310 nan 0.000 0.457 100 N N 1.452 120.142 118.700 -0.015 0.000 2.120 100 N HA 0.024 4.761 4.740 -0.006 0.000 0.188 100 N C 1.719 177.195 175.510 -0.057 0.000 1.024 100 N CA 1.314 54.364 53.050 0.000 0.000 0.852 100 N CB -0.551 37.960 38.487 0.040 0.000 1.003 100 N HN 0.383 nan 8.380 nan 0.000 0.424 101 A N 0.324 123.041 122.820 -0.172 0.000 1.902 101 A HA 0.040 4.357 4.320 -0.006 0.000 0.217 101 A C 2.302 179.650 177.584 -0.394 0.000 1.181 101 A CA 1.958 53.795 52.037 -0.334 0.000 0.623 101 A CB -0.961 17.564 19.000 -0.793 0.000 0.818 101 A HN 0.344 nan 8.150 nan 0.000 0.443 102 A N -1.488 121.038 122.820 -0.489 0.000 1.873 102 A HA -0.016 4.301 4.320 -0.006 0.000 0.215 102 A C 2.107 179.365 177.584 -0.544 0.000 1.186 102 A CA 1.483 53.109 52.037 -0.684 0.000 0.616 102 A CB -0.807 17.369 19.000 -1.375 0.000 0.823 102 A HN 0.553 nan 8.150 nan 0.000 0.442 103 Y N 0.755 120.813 120.300 -0.403 0.000 2.242 103 Y HA -0.139 4.406 4.550 -0.008 0.000 0.291 103 Y C 3.055 178.760 175.900 -0.324 0.000 1.137 103 Y CA 1.603 59.496 58.100 -0.346 0.000 1.181 103 Y CB -0.278 38.015 38.460 -0.278 0.000 0.989 103 Y HN 0.276 nan 8.280 nan 0.000 0.527 104 S N -0.165 115.460 115.700 -0.126 0.000 2.355 104 S HA -0.216 4.250 4.470 -0.006 0.000 0.222 104 S C 2.361 176.827 174.600 -0.222 0.000 1.031 104 S CA 1.011 59.094 58.200 -0.195 0.000 0.993 104 S CB -0.742 62.311 63.200 -0.246 0.000 0.859 104 S HN 0.511 nan 8.310 nan 0.000 0.453 105 A N 1.814 124.496 122.820 -0.230 0.000 1.883 105 A HA 0.028 4.344 4.320 -0.006 0.000 0.217 105 A C 2.383 179.833 177.584 -0.223 0.000 1.186 105 A CA 1.863 53.777 52.037 -0.206 0.000 0.624 105 A CB -1.216 17.646 19.000 -0.229 0.000 0.822 105 A HN 0.525 nan 8.150 nan 0.000 0.444 106 A N -0.332 122.308 122.820 -0.299 0.000 1.902 106 A HA -0.185 4.131 4.320 -0.006 0.000 0.217 106 A C 2.235 179.616 177.584 -0.340 0.000 1.181 106 A CA 1.576 53.403 52.037 -0.349 0.000 0.623 106 A CB -0.488 18.257 19.000 -0.424 0.000 0.818 106 A HN 0.561 nan 8.150 nan 0.000 0.443 107 R N -0.798 119.546 120.500 -0.261 0.000 2.120 107 R HA 0.002 4.338 4.340 -0.006 0.000 0.234 107 R C 1.441 177.714 176.300 -0.046 0.000 1.123 107 R CA 1.270 57.266 56.100 -0.175 0.000 0.975 107 R CB -0.365 29.843 30.300 -0.152 0.000 0.866 107 R HN 0.498 nan 8.270 nan 0.000 0.446 108 L N -0.701 120.497 121.223 -0.043 0.000 2.592 108 L HA 0.098 4.434 4.340 -0.006 0.000 0.227 108 L C -0.297 176.669 176.870 0.159 0.000 1.127 108 L CA 0.047 54.925 54.840 0.063 0.000 0.884 108 L CB -0.214 41.853 42.059 0.013 0.000 1.065 108 L HN 0.288 nan 8.230 nan 0.000 0.457 109 H N -0.620 118.402 119.070 -0.079 0.000 2.839 109 H HA -0.167 4.388 4.556 -0.001 0.000 0.298 109 H C 0.101 175.389 175.328 -0.066 0.000 1.224 109 H CA 0.430 56.435 56.048 -0.072 0.000 1.144 109 H CB -1.743 27.988 29.762 -0.052 0.000 1.372 109 H HN 0.488 nan 8.280 nan 0.000 0.408 110 E N 0.172 120.360 120.200 -0.021 0.000 2.239 110 E HA 0.386 4.732 4.350 -0.006 0.000 0.261 110 E C 0.605 177.157 176.600 -0.080 0.000 1.016 110 E CA -0.899 55.482 56.400 -0.032 0.000 0.882 110 E CB 0.998 30.681 29.700 -0.030 0.000 1.190 110 E HN 0.453 nan 8.360 nan 0.000 0.415 111 N N -0.483 118.177 118.700 -0.067 0.000 2.604 111 N HA 0.290 5.026 4.740 -0.006 0.000 0.297 111 N C 0.297 175.740 175.510 -0.111 0.000 1.266 111 N CA -0.300 52.693 53.050 -0.094 0.000 0.961 111 N CB 0.152 38.599 38.487 -0.066 0.000 1.166 111 N HN 0.410 nan 8.380 nan 0.000 0.601 112 A N -1.107 121.633 122.820 -0.133 0.000 2.070 112 A HA 0.129 4.446 4.320 -0.006 0.000 0.220 112 A C 1.709 179.259 177.584 -0.056 0.000 1.159 112 A CA 1.585 53.525 52.037 -0.161 0.000 0.656 112 A CB -1.282 17.604 19.000 -0.190 0.000 0.800 112 A HN 0.834 nan 8.150 nan 0.000 0.453 113 A N -0.506 122.308 122.820 -0.011 0.000 2.337 113 A HA 0.516 4.832 4.320 -0.006 0.000 0.227 113 A C 1.220 178.833 177.584 0.048 0.000 1.259 113 A CA 0.538 52.601 52.037 0.044 0.000 0.870 113 A CB -0.757 18.265 19.000 0.037 0.000 0.927 113 A HN 0.601 nan 8.150 nan 0.000 0.497 114 G N -0.899 107.918 108.800 0.028 0.000 2.510 114 G HA2 0.327 4.283 3.960 -0.006 0.000 0.280 114 G HA3 0.327 4.283 3.960 -0.006 0.000 0.280 114 G C 0.758 175.708 174.900 0.083 0.000 1.386 114 G CA -0.413 44.711 45.100 0.041 0.000 1.047 114 G HN 0.197 nan 8.290 nan 0.000 0.527 115 K N -0.503 119.954 120.400 0.094 0.000 2.062 115 K HA -0.034 4.283 4.320 -0.006 0.000 0.205 115 K C 2.781 179.512 176.600 0.219 0.000 1.051 115 K CA 1.120 57.499 56.287 0.152 0.000 0.941 115 K CB -0.217 32.364 32.500 0.136 0.000 0.719 115 K HN 0.368 nan 8.250 nan 0.000 0.440 116 A N 1.741 124.645 122.820 0.141 0.000 1.877 116 A HA -0.102 4.215 4.320 -0.006 0.000 0.216 116 A C 2.410 180.093 177.584 0.165 0.000 1.186 116 A CA 1.881 53.969 52.037 0.084 0.000 0.620 116 A CB -0.617 18.308 19.000 -0.125 0.000 0.822 116 A HN 0.315 nan 8.150 nan 0.000 0.443 117 A N -0.192 122.683 122.820 0.091 0.000 1.933 117 A HA 0.174 4.491 4.320 -0.006 0.000 0.218 117 A C 2.485 180.305 177.584 0.393 0.000 1.175 117 A CA 2.036 54.145 52.037 0.120 0.000 0.628 117 A CB -0.965 17.988 19.000 -0.078 0.000 0.814 117 A HN 1.050 nan 8.150 nan 0.000 0.444 118 A N -1.572 121.447 122.820 0.331 0.000 1.933 118 A HA -0.164 4.152 4.320 -0.006 0.000 0.218 118 A C 1.985 179.763 177.584 0.322 0.000 1.175 118 A CA 1.508 53.735 52.037 0.318 0.000 0.628 118 A CB -0.889 18.251 19.000 0.233 0.000 0.814 118 A HN 0.856 nan 8.150 nan 0.000 0.444 119 W N 0.560 121.958 121.300 0.164 0.000 2.358 119 W HA -0.173 4.488 4.660 0.001 0.000 0.303 119 W C 1.953 178.545 176.519 0.122 0.000 1.208 119 W CA 2.208 59.648 57.345 0.158 0.000 1.274 119 W CB -0.247 29.364 29.460 0.253 0.000 1.138 119 W HN 0.105 nan 8.180 nan 0.000 0.515 120 V N 1.042 121.182 119.914 0.377 0.000 2.295 120 V HA -0.363 3.753 4.120 -0.006 0.000 0.246 120 V C 2.594 178.684 176.094 -0.006 0.000 1.049 120 V CA 2.197 64.587 62.300 0.150 0.000 1.024 120 V CB -1.122 30.871 31.823 0.284 0.000 0.648 120 V HN 0.235 nan 8.190 nan 0.000 0.447 121 Q N -0.128 119.800 119.800 0.213 0.000 2.045 121 Q HA -0.252 4.084 4.340 -0.006 0.000 0.206 121 Q C 2.503 178.481 176.000 -0.036 0.000 0.991 121 Q CA 2.007 57.860 55.803 0.084 0.000 0.851 121 Q CB -0.354 28.453 28.738 0.116 0.000 0.911 121 Q HN 0.601 nan 8.270 nan 0.000 0.418 122 R N -0.216 120.245 120.500 -0.065 0.000 2.073 122 R HA -0.111 4.225 4.340 -0.006 0.000 0.234 122 R C 2.354 178.507 176.300 -0.246 0.000 1.134 122 R CA 1.094 57.117 56.100 -0.127 0.000 0.952 122 R CB -0.230 30.000 30.300 -0.115 0.000 0.850 122 R HN 0.253 nan 8.270 nan 0.000 0.433 123 I N 1.038 121.334 120.570 -0.457 0.000 2.193 123 I HA -0.176 3.990 4.170 -0.006 0.000 0.240 123 I C 2.128 178.027 176.117 -0.363 0.000 1.084 123 I CA 1.561 62.550 61.300 -0.518 0.000 1.365 123 I CB -1.077 36.349 38.000 -0.957 0.000 1.064 123 I HN 0.220 nan 8.210 nan 0.000 0.410 124 E N -0.040 119.916 120.200 -0.406 0.000 2.060 124 E HA -0.102 4.244 4.350 -0.006 0.000 0.189 124 E C 2.232 178.638 176.600 -0.324 0.000 0.974 124 E CA 0.977 57.123 56.400 -0.422 0.000 0.808 124 E CB -0.088 29.249 29.700 -0.605 0.000 0.768 124 E HN 0.278 nan 8.360 nan 0.000 0.453 125 F N 0.908 120.749 119.950 -0.181 0.000 2.179 125 F HA 0.082 4.605 4.527 -0.005 0.000 0.292 125 F C 2.350 178.070 175.800 -0.134 0.000 1.089 125 F CA 0.884 58.785 58.000 -0.165 0.000 1.295 125 F CB -0.767 38.112 39.000 -0.203 0.000 1.041 125 F HN -0.028 nan 8.300 nan 0.000 0.487 126 A N -0.265 122.580 122.820 0.041 0.000 1.861 126 A HA -0.030 4.286 4.320 -0.006 0.000 0.212 126 A C 2.313 179.873 177.584 -0.040 0.000 1.199 126 A CA 1.185 53.217 52.037 -0.008 0.000 0.613 126 A CB -0.569 18.415 19.000 -0.027 0.000 0.846 126 A HN 0.242 nan 8.150 nan 0.000 0.446 127 R N -0.546 119.905 120.500 -0.082 0.000 2.062 127 R HA 0.150 4.487 4.340 -0.006 0.000 0.226 127 R C 1.773 178.026 176.300 -0.077 0.000 1.125 127 R CA 1.052 57.101 56.100 -0.086 0.000 0.966 127 R CB -0.259 29.966 30.300 -0.126 0.000 0.861 127 R HN 0.460 nan 8.270 nan 0.000 0.433 128 L N -0.452 120.710 121.223 -0.102 0.000 2.418 128 L HA 0.188 4.525 4.340 -0.006 0.000 0.218 128 L C 1.101 177.933 176.870 -0.064 0.000 1.125 128 L CA 0.649 55.434 54.840 -0.091 0.000 0.835 128 L CB 0.181 42.163 42.059 -0.128 0.000 0.953 128 L HN 0.650 nan 8.230 nan 0.000 0.454 129 G N 0.305 109.083 108.800 -0.037 0.000 2.147 129 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.244 129 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.244 129 G C 0.173 175.089 174.900 0.026 0.000 1.005 129 G CA -0.432 44.667 45.100 -0.002 0.000 0.713 129 G HN 0.072 nan 8.290 nan 0.000 0.515 130 L N 1.553 122.797 121.223 0.035 0.000 2.499 130 L HA 0.245 4.582 4.340 -0.006 0.000 0.273 130 L C -1.134 175.885 176.870 0.249 0.000 1.195 130 L CA -1.044 53.861 54.840 0.109 0.000 0.882 130 L CB -0.156 41.900 42.059 -0.005 0.000 1.133 130 L HN 0.085 nan 8.230 nan 0.000 0.483 131 P HA 0.043 nan 4.420 nan 0.000 0.265 131 P C -0.498 176.938 177.300 0.227 0.000 1.193 131 P CA -0.142 63.055 63.100 0.163 0.000 0.765 131 P CB 0.491 32.258 31.700 0.112 0.000 0.823 132 K N 4.482 124.842 120.400 -0.066 0.000 2.350 132 K HA 0.217 4.533 4.320 -0.006 0.000 0.279 132 K C -1.849 174.719 176.600 -0.052 0.000 1.027 132 K CA -1.414 54.709 56.287 -0.274 0.000 0.969 132 K CB -0.283 31.843 32.500 -0.622 0.000 0.954 132 K HN 0.425 nan 8.250 nan 0.000 0.474 133 P HA -0.011 nan 4.420 nan 0.000 0.272 133 P C -0.277 176.969 177.300 -0.090 0.000 1.223 133 P CA -0.097 63.014 63.100 0.019 0.000 0.784 133 P CB 0.671 32.420 31.700 0.083 0.000 0.923 134 D N 0.309 120.661 120.400 -0.080 0.000 2.149 134 D HA -0.058 4.578 4.640 -0.006 0.000 0.201 134 D C -0.023 176.060 176.300 -0.361 0.000 0.972 134 D CA 1.631 55.517 54.000 -0.189 0.000 0.835 134 D CB 0.125 40.882 40.800 -0.072 0.000 0.966 134 D HN 0.451 nan 8.370 nan 0.000 0.476 135 W N 0.559 121.807 121.300 -0.087 0.000 3.129 135 W HA 0.361 5.017 4.660 -0.006 0.000 0.333 135 W C -0.641 175.752 176.519 -0.209 0.000 1.141 135 W CA -0.734 56.544 57.345 -0.111 0.000 1.224 135 W CB 1.406 30.837 29.460 -0.048 0.000 1.393 135 W HN -0.393 nan 8.180 nan 0.000 0.499 136 Q N 2.004 121.710 119.800 -0.157 0.000 2.333 136 Q HA 0.561 4.897 4.340 -0.006 0.000 0.268 136 Q C -0.935 174.887 176.000 -0.297 0.000 1.007 136 Q CA -0.868 54.631 55.803 -0.507 0.000 0.810 136 Q CB 2.567 30.409 28.738 -1.493 0.000 1.264 136 Q HN 0.212 nan 8.270 nan 0.000 0.452 137 V N 3.793 123.648 119.914 -0.099 0.000 2.347 137 V HA 0.223 4.339 4.120 -0.006 0.000 0.280 137 V C -0.603 175.553 176.094 0.105 0.000 1.021 137 V CA -0.726 61.608 62.300 0.057 0.000 0.847 137 V CB 1.095 32.932 31.823 0.023 0.000 0.990 137 V HN 0.576 nan 8.190 nan 0.000 0.444 138 L N 6.798 128.182 121.223 0.267 0.000 2.278 138 L HA 0.467 4.804 4.340 -0.006 0.000 0.287 138 L C -0.381 176.525 176.870 0.060 0.000 1.072 138 L CA -0.152 54.808 54.840 0.201 0.000 0.819 138 L CB 1.002 43.237 42.059 0.294 0.000 1.176 138 L HN 0.626 nan 8.230 nan 0.000 0.435 139 L N 6.319 127.532 121.223 -0.017 0.000 2.328 139 L HA 0.569 4.906 4.340 -0.006 0.000 0.280 139 L C 0.150 176.999 176.870 -0.035 0.000 1.111 139 L CA -0.019 54.811 54.840 -0.018 0.000 0.909 139 L CB 0.179 42.227 42.059 -0.018 0.000 1.277 139 L HN 0.777 nan 8.230 nan 0.000 0.433 140 A N 5.478 128.289 122.820 -0.015 0.000 2.354 140 A HA 0.643 4.960 4.320 -0.006 0.000 0.281 140 A C -0.440 177.139 177.584 -0.009 0.000 1.174 140 A CA -0.083 51.945 52.037 -0.016 0.000 0.828 140 A CB 0.284 19.282 19.000 -0.002 0.000 1.099 140 A HN 0.888 nan 8.150 nan 0.000 0.516 141 V N 0.817 120.726 119.914 -0.008 0.000 2.925 141 V HA 0.766 4.882 4.120 -0.006 0.000 0.311 141 V C 0.161 176.256 176.094 0.001 0.000 1.104 141 V CA -0.476 61.823 62.300 -0.001 0.000 0.954 141 V CB 1.164 32.989 31.823 0.004 0.000 1.022 141 V HN 1.186 nan 8.190 nan 0.000 0.427 142 S N 2.162 117.863 115.700 0.002 0.000 2.552 142 S HA 0.375 4.842 4.470 -0.006 0.000 0.289 142 S C 1.375 175.978 174.600 0.005 0.000 1.304 142 S CA 0.143 58.344 58.200 0.002 0.000 1.063 142 S CB 1.052 64.253 63.200 0.002 0.000 0.848 142 S HN 1.951 nan 8.310 nan 0.000 0.499 143 A N 2.794 125.615 122.820 0.002 0.000 1.933 143 A HA 0.070 4.387 4.320 -0.006 0.000 0.218 143 A C 2.391 179.981 177.584 0.011 0.000 1.175 143 A CA 1.727 53.767 52.037 0.005 0.000 0.628 143 A CB -1.810 17.186 19.000 -0.006 0.000 0.814 143 A HN 1.163 nan 8.150 nan 0.000 0.444 144 E N -0.710 119.494 120.200 0.007 0.000 2.058 144 E HA 0.009 4.355 4.350 -0.006 0.000 0.194 144 E C 2.332 178.940 176.600 0.013 0.000 0.997 144 E CA 2.342 58.748 56.400 0.010 0.000 0.801 144 E CB -1.604 28.099 29.700 0.006 0.000 0.746 144 E HN 1.258 nan 8.360 nan 0.000 0.450 145 L N 0.460 121.690 121.223 0.012 0.000 2.056 145 L HA 0.471 4.807 4.340 -0.006 0.000 0.207 145 L C 3.088 179.970 176.870 0.020 0.000 1.078 145 L CA 2.625 57.473 54.840 0.014 0.000 0.749 145 L CB -1.646 40.419 42.059 0.010 0.000 0.901 145 L HN 0.723 nan 8.230 nan 0.000 0.433 146 A N 0.003 122.837 122.820 0.023 0.000 1.902 146 A HA 0.057 4.374 4.320 -0.006 0.000 0.217 146 A C 2.759 180.367 177.584 0.040 0.000 1.181 146 A CA 1.914 53.972 52.037 0.034 0.000 0.623 146 A CB -1.395 17.630 19.000 0.042 0.000 0.818 146 A HN 0.922 nan 8.150 nan 0.000 0.443 147 G N -0.797 108.025 108.800 0.036 0.000 2.408 147 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.217 147 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.217 147 G C 1.501 176.420 174.900 0.032 0.000 1.150 147 G CA 0.991 46.114 45.100 0.038 0.000 0.776 147 G HN 0.497 nan 8.290 nan 0.000 0.542 148 E N 0.987 121.202 120.200 0.026 0.000 2.110 148 E HA -0.101 4.245 4.350 -0.006 0.000 0.193 148 E C 2.623 179.237 176.600 0.024 0.000 0.988 148 E CA 0.648 57.061 56.400 0.022 0.000 0.804 148 E CB -0.165 29.546 29.700 0.017 0.000 0.745 148 E HN 0.413 nan 8.360 nan 0.000 0.458 149 R N -0.044 120.472 120.500 0.027 0.000 2.075 149 R HA -0.037 4.299 4.340 -0.006 0.000 0.232 149 R C 2.707 179.027 176.300 0.033 0.000 1.126 149 R CA 1.459 57.575 56.100 0.028 0.000 0.963 149 R CB -0.262 30.056 30.300 0.029 0.000 0.858 149 R HN 0.039 nan 8.270 nan 0.000 0.435 150 S N 0.679 116.404 115.700 0.041 0.000 2.359 150 S HA -0.128 4.338 4.470 -0.006 0.000 0.224 150 S C 1.856 176.480 174.600 0.040 0.000 1.035 150 S CA 1.219 59.448 58.200 0.047 0.000 1.018 150 S CB -0.171 63.065 63.200 0.059 0.000 0.876 150 S HN 0.317 nan 8.310 nan 0.000 0.448 151 R N 0.551 121.072 120.500 0.035 0.000 2.091 151 R HA -0.075 4.261 4.340 -0.006 0.000 0.238 151 R C 2.693 179.008 176.300 0.025 0.000 1.136 151 R CA 1.299 57.417 56.100 0.029 0.000 0.959 151 R CB -0.859 29.456 30.300 0.025 0.000 0.856 151 R HN 0.490 nan 8.270 nan 0.000 0.437 152 G N 0.687 109.500 108.800 0.023 0.000 2.418 152 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.217 152 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.217 152 G C 1.489 176.400 174.900 0.018 0.000 1.158 152 G CA 0.707 45.818 45.100 0.018 0.000 0.771 152 G HN 0.221 nan 8.290 nan 0.000 0.545 153 R N 0.431 120.945 120.500 0.022 0.000 2.081 153 R HA 0.033 4.370 4.340 -0.006 0.000 0.235 153 R C 2.910 179.222 176.300 0.020 0.000 1.131 153 R CA 1.584 57.697 56.100 0.022 0.000 0.960 153 R CB -0.389 29.928 30.300 0.028 0.000 0.856 153 R HN 0.300 nan 8.270 nan 0.000 0.436 154 A N 0.002 122.837 122.820 0.025 0.000 1.930 154 A HA -0.159 4.157 4.320 -0.006 0.000 0.217 154 A C 1.981 179.575 177.584 0.016 0.000 1.175 154 A CA 1.086 53.137 52.037 0.024 0.000 0.627 154 A CB -0.377 18.643 19.000 0.033 0.000 0.815 154 A HN 0.284 nan 8.150 nan 0.000 0.443 155 Q N -0.124 119.685 119.800 0.015 0.000 2.084 155 Q HA -0.184 4.153 4.340 -0.006 0.000 0.202 155 Q C 2.158 178.162 176.000 0.008 0.000 0.978 155 Q CA 2.065 57.875 55.803 0.011 0.000 0.844 155 Q CB -0.312 28.433 28.738 0.011 0.000 0.898 155 Q HN 0.926 nan 8.270 nan 0.000 0.426 156 R N -0.541 119.964 120.500 0.008 0.000 2.290 156 R HA 0.164 4.500 4.340 -0.006 0.000 0.197 156 R C -0.166 176.135 176.300 0.002 0.000 0.913 156 R CA 0.286 56.389 56.100 0.005 0.000 1.040 156 R CB 0.474 30.777 30.300 0.005 0.000 0.992 156 R HN -0.157 nan 8.270 nan 0.000 0.500 157 D N 0.857 121.259 120.400 0.002 0.000 2.593 157 D HA 0.233 4.869 4.640 -0.006 0.000 0.251 157 D C -1.974 174.322 176.300 -0.008 0.000 1.140 157 D CA -2.639 51.359 54.000 -0.004 0.000 0.855 157 D CB 2.371 43.169 40.800 -0.003 0.000 1.267 157 D HN -0.167 nan 8.370 nan 0.000 0.532 158 P HA 0.102 nan 4.420 nan 0.000 0.225 158 P C 1.062 178.340 177.300 -0.037 0.000 1.156 158 P CA 0.358 63.446 63.100 -0.020 0.000 0.787 158 P CB 0.440 32.128 31.700 -0.020 0.000 0.802 159 G N -0.350 108.424 108.800 -0.043 0.000 3.141 159 G HA2 -0.036 3.920 3.960 -0.006 0.000 0.218 159 G HA3 -0.036 3.920 3.960 -0.006 0.000 0.218 159 G C 1.175 176.032 174.900 -0.073 0.000 1.170 159 G CA -0.114 44.944 45.100 -0.070 0.000 0.769 159 G HN 0.149 nan 8.290 nan 0.000 0.546 160 R N 0.524 121.002 120.500 -0.036 0.000 2.748 160 R HA 0.535 4.871 4.340 -0.006 0.000 0.395 160 R C 0.806 177.125 176.300 0.030 0.000 1.128 160 R CA -0.284 55.810 56.100 -0.010 0.000 1.042 160 R CB -0.234 30.067 30.300 0.002 0.000 1.392 160 R HN 0.130 nan 8.270 nan 0.000 0.582 161 A N 1.011 123.852 122.820 0.034 0.000 2.555 161 A HA 0.125 4.442 4.320 -0.006 0.000 0.233 161 A C -0.025 177.663 177.584 0.174 0.000 1.060 161 A CA 0.176 52.266 52.037 0.089 0.000 0.759 161 A CB 0.192 19.245 19.000 0.087 0.000 0.995 161 A HN 0.527 nan 8.150 nan 0.000 0.506 162 R N 0.764 121.327 120.500 0.105 0.000 2.594 162 R HA 0.250 4.587 4.340 -0.006 0.000 0.272 162 R C -0.232 176.049 176.300 -0.032 0.000 1.074 162 R CA 0.109 56.247 56.100 0.062 0.000 1.105 162 R CB 0.415 30.738 30.300 0.040 0.000 1.008 162 R HN 0.904 nan 8.270 nan 0.000 0.472 163 D N 0.610 120.901 120.400 -0.181 0.000 2.466 163 D HA 0.048 4.684 4.640 -0.006 0.000 0.262 163 D C 0.416 176.592 176.300 -0.207 0.000 1.177 163 D CA -0.651 53.051 54.000 -0.495 0.000 1.035 163 D CB 0.396 40.808 40.800 -0.646 0.000 1.105 163 D HN 0.190 nan 8.370 nan 0.000 0.551 164 N N -0.788 117.788 118.700 -0.207 0.000 2.137 164 N HA -0.180 4.557 4.740 -0.006 0.000 0.190 164 N C 1.473 177.074 175.510 0.151 0.000 1.017 164 N CA 1.167 54.199 53.050 -0.031 0.000 0.859 164 N CB -0.418 38.052 38.487 -0.027 0.000 1.002 164 N HN 0.431 nan 8.380 nan 0.000 0.428 165 Y N 1.488 121.788 120.300 -0.001 0.000 2.220 165 Y HA 0.006 4.551 4.550 -0.008 0.000 0.291 165 Y C 2.263 178.205 175.900 0.069 0.000 1.129 165 Y CA 0.356 58.492 58.100 0.061 0.000 1.161 165 Y CB -0.791 37.722 38.460 0.089 0.000 0.997 165 Y HN 0.192 nan 8.280 nan 0.000 0.522 166 E N 0.030 120.351 120.200 0.201 0.000 2.110 166 E HA -0.191 4.156 4.350 -0.006 0.000 0.193 166 E C 2.084 178.740 176.600 0.093 0.000 0.988 166 E CA 1.022 57.502 56.400 0.133 0.000 0.804 166 E CB -0.178 29.573 29.700 0.086 0.000 0.745 166 E HN 0.414 nan 8.360 nan 0.000 0.458 167 R N 0.701 121.245 120.500 0.074 0.000 2.280 167 R HA -0.027 4.310 4.340 -0.006 0.000 0.207 167 R C 0.415 176.751 176.300 0.058 0.000 1.043 167 R CA 0.420 56.553 56.100 0.054 0.000 1.006 167 R CB 0.061 30.384 30.300 0.038 0.000 0.885 167 R HN 0.001 nan 8.270 nan 0.000 0.467 168 D N 0.398 120.845 120.400 0.078 0.000 2.479 168 D HA 0.180 4.817 4.640 -0.006 0.000 0.218 168 D C 0.694 177.017 176.300 0.037 0.000 1.131 168 D CA -0.213 53.822 54.000 0.059 0.000 0.916 168 D CB 1.171 42.014 40.800 0.072 0.000 1.022 168 D HN 0.082 nan 8.370 nan 0.000 0.515 169 A N 3.921 126.757 122.820 0.027 0.000 1.908 169 A HA -0.205 4.112 4.320 -0.006 0.000 0.218 169 A C 1.838 179.417 177.584 -0.008 0.000 1.181 169 A CA 1.386 53.431 52.037 0.014 0.000 0.627 169 A CB -0.181 18.827 19.000 0.014 0.000 0.818 169 A HN 0.513 nan 8.150 nan 0.000 0.445 170 E N -0.552 119.640 120.200 -0.013 0.000 2.107 170 E HA -0.093 4.254 4.350 -0.006 0.000 0.191 170 E C 1.835 178.381 176.600 -0.090 0.000 0.982 170 E CA 0.885 57.263 56.400 -0.037 0.000 0.809 170 E CB -0.351 29.342 29.700 -0.011 0.000 0.756 170 E HN 0.516 nan 8.360 nan 0.000 0.459 171 L N 0.824 121.993 121.223 -0.090 0.000 2.042 171 L HA -0.221 4.115 4.340 -0.006 0.000 0.210 171 L C 1.887 178.653 176.870 -0.173 0.000 1.076 171 L CA 1.818 56.563 54.840 -0.157 0.000 0.749 171 L CB -0.350 41.636 42.059 -0.120 0.000 0.893 171 L HN 0.047 nan 8.230 nan 0.000 0.432 172 Q N -0.375 119.373 119.800 -0.087 0.000 2.084 172 Q HA -0.234 4.102 4.340 -0.006 0.000 0.202 172 Q C 2.218 178.159 176.000 -0.097 0.000 0.978 172 Q CA 1.995 57.755 55.803 -0.073 0.000 0.844 172 Q CB -0.354 28.390 28.738 0.011 0.000 0.898 172 Q HN 0.714 nan 8.270 nan 0.000 0.426 173 Q N 0.045 119.795 119.800 -0.083 0.000 2.046 173 Q HA -0.081 4.256 4.340 -0.006 0.000 0.200 173 Q C 2.192 178.121 176.000 -0.119 0.000 0.975 173 Q CA 0.870 56.626 55.803 -0.078 0.000 0.836 173 Q CB -0.119 28.585 28.738 -0.057 0.000 0.896 173 Q HN 0.293 nan 8.270 nan 0.000 0.428 174 R N -0.067 120.333 120.500 -0.167 0.000 2.096 174 R HA -0.085 4.251 4.340 -0.006 0.000 0.235 174 R C 2.278 178.420 176.300 -0.263 0.000 1.127 174 R CA 1.599 57.569 56.100 -0.217 0.000 0.968 174 R CB -0.329 29.794 30.300 -0.294 0.000 0.861 174 R HN 0.242 nan 8.270 nan 0.000 0.440 175 T N -0.132 114.224 114.554 -0.329 0.000 2.777 175 T HA -0.083 4.264 4.350 -0.006 0.000 0.266 175 T C 1.891 176.446 174.700 -0.243 0.000 1.040 175 T CA 1.381 63.201 62.100 -0.468 0.000 1.141 175 T CB -0.416 67.971 68.868 -0.802 0.000 0.868 175 T HN 0.512 nan 8.240 nan 0.000 0.444 176 G N 1.251 109.993 108.800 -0.096 0.000 2.440 176 G HA2 -0.112 3.845 3.960 -0.006 0.000 0.218 176 G HA3 -0.112 3.845 3.960 -0.006 0.000 0.218 176 G C 1.811 176.704 174.900 -0.012 0.000 1.154 176 G CA 0.949 46.063 45.100 0.024 0.000 0.767 176 G HN 0.581 nan 8.290 nan 0.000 0.552 177 A N -0.086 122.686 122.820 -0.080 0.000 1.930 177 A HA 0.149 4.466 4.320 -0.006 0.000 0.217 177 A C 2.586 180.094 177.584 -0.126 0.000 1.175 177 A CA 1.700 53.683 52.037 -0.091 0.000 0.627 177 A CB -0.452 18.489 19.000 -0.097 0.000 0.815 177 A HN 0.259 nan 8.150 nan 0.000 0.443 178 V N -1.536 118.263 119.914 -0.191 0.000 2.358 178 V HA -0.242 3.875 4.120 -0.006 0.000 0.246 178 V C 2.329 178.268 176.094 -0.259 0.000 1.047 178 V CA 1.737 63.883 62.300 -0.256 0.000 1.035 178 V CB -1.044 30.565 31.823 -0.356 0.000 0.658 178 V HN 0.608 nan 8.190 nan 0.000 0.452 179 Y N 0.954 121.100 120.300 -0.257 0.000 2.128 179 Y HA -0.246 4.301 4.550 -0.005 0.000 0.284 179 Y C 2.563 178.259 175.900 -0.339 0.000 1.154 179 Y CA 1.282 59.219 58.100 -0.273 0.000 1.149 179 Y CB -1.075 37.301 38.460 -0.141 0.000 0.976 179 Y HN 0.194 nan 8.280 nan 0.000 0.505 180 A N -0.039 122.746 122.820 -0.059 0.000 1.908 180 A HA -0.237 4.079 4.320 -0.006 0.000 0.218 180 A C 2.117 179.595 177.584 -0.175 0.000 1.181 180 A CA 2.006 53.976 52.037 -0.111 0.000 0.627 180 A CB -0.646 18.316 19.000 -0.064 0.000 0.818 180 A HN 0.573 nan 8.150 nan 0.000 0.445 181 E N -0.179 119.916 120.200 -0.176 0.000 2.072 181 E HA -0.124 4.222 4.350 -0.006 0.000 0.191 181 E C 1.963 178.416 176.600 -0.244 0.000 0.985 181 E CA 1.074 57.369 56.400 -0.174 0.000 0.801 181 E CB -0.320 29.292 29.700 -0.146 0.000 0.750 181 E HN 0.629 nan 8.360 nan 0.000 0.452 182 L N 0.811 121.816 121.223 -0.364 0.000 2.042 182 L HA -0.220 4.117 4.340 -0.006 0.000 0.210 182 L C 2.630 179.021 176.870 -0.798 0.000 1.076 182 L CA 1.111 55.671 54.840 -0.466 0.000 0.749 182 L CB -0.536 41.185 42.059 -0.563 0.000 0.893 182 L HN 0.155 nan 8.230 nan 0.000 0.432 183 A N 0.025 122.177 122.820 -1.113 0.000 1.877 183 A HA -0.181 4.136 4.320 -0.006 0.000 0.216 183 A C 2.533 179.911 177.584 -0.344 0.000 1.186 183 A CA 1.788 53.194 52.037 -1.052 0.000 0.620 183 A CB -0.789 17.923 19.000 -0.481 0.000 0.822 183 A HN 0.401 nan 8.150 nan 0.000 0.443 184 A N -1.168 121.524 122.820 -0.213 0.000 1.972 184 A HA -0.215 4.102 4.320 -0.006 0.000 0.219 184 A C 2.146 179.708 177.584 -0.036 0.000 1.169 184 A CA 1.718 53.709 52.037 -0.076 0.000 0.635 184 A CB -0.493 18.469 19.000 -0.064 0.000 0.810 184 A HN 0.642 nan 8.150 nan 0.000 0.446 185 Q N -1.121 118.647 119.800 -0.053 0.000 2.378 185 Q HA 0.125 4.461 4.340 -0.006 0.000 0.205 185 Q C 1.025 177.081 176.000 0.093 0.000 0.954 185 Q CA 0.666 56.486 55.803 0.029 0.000 0.901 185 Q CB -0.228 28.545 28.738 0.058 0.000 0.981 185 Q HN 0.872 nan 8.270 nan 0.000 0.483 186 G N 1.365 110.231 108.800 0.110 0.000 2.295 186 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.287 186 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.287 186 G C -0.579 174.558 174.900 0.395 0.000 1.055 186 G CA 0.323 45.601 45.100 0.297 0.000 0.922 186 G HN 0.548 nan 8.290 nan 0.000 0.503 187 W N 0.113 121.561 121.300 0.247 0.000 2.381 187 W HA 0.422 5.079 4.660 -0.005 0.000 0.321 187 W C 1.299 178.084 176.519 0.443 0.000 1.407 187 W CA 1.071 58.590 57.345 0.290 0.000 1.274 187 W CB 0.338 29.927 29.460 0.215 0.000 1.310 187 W HN 1.327 nan 8.180 nan 0.000 0.551 188 G N 3.236 111.922 108.800 -0.190 0.000 2.205 188 G HA2 0.064 4.021 3.960 -0.006 0.000 0.261 188 G HA3 0.064 4.021 3.960 -0.006 0.000 0.261 188 G C 0.401 175.159 174.900 -0.237 0.000 0.980 188 G CA 0.022 44.893 45.100 -0.382 0.000 0.632 188 G HN 1.837 nan 8.290 nan 0.000 0.533 189 G N -1.240 107.538 108.800 -0.036 0.000 2.369 189 G HA2 0.561 4.518 3.960 -0.006 0.000 0.293 189 G HA3 0.561 4.518 3.960 -0.006 0.000 0.293 189 G C -0.289 174.627 174.900 0.028 0.000 1.301 189 G CA 0.235 45.279 45.100 -0.093 0.000 0.913 189 G HN 1.400 nan 8.290 nan 0.000 0.540 190 R N -1.203 119.222 120.500 -0.126 0.000 2.539 190 R HA 0.590 4.927 4.340 -0.006 0.000 0.275 190 R C -1.080 175.278 176.300 0.097 0.000 1.077 190 R CA -0.385 55.701 56.100 -0.023 0.000 1.097 190 R CB 0.871 31.002 30.300 -0.282 0.000 1.018 190 R HN 0.454 nan 8.270 nan 0.000 0.483 191 W N 2.045 123.436 121.300 0.152 0.000 2.639 191 W HA 0.500 5.156 4.660 -0.006 0.000 0.347 191 W C -0.631 176.079 176.519 0.318 0.000 1.067 191 W CA -0.750 56.746 57.345 0.251 0.000 1.218 191 W CB 1.445 31.021 29.460 0.193 0.000 1.393 191 W HN 0.330 nan 8.180 nan 0.000 0.557 192 L N 2.521 124.054 121.223 0.516 0.000 2.346 192 L HA 0.589 4.926 4.340 -0.006 0.000 0.276 192 L C -0.668 176.376 176.870 0.289 0.000 1.006 192 L CA -1.278 53.765 54.840 0.338 0.000 0.817 192 L CB 1.575 43.737 42.059 0.173 0.000 1.272 192 L HN -0.017 nan 8.230 nan 0.000 0.421 193 V N 4.065 124.103 119.914 0.208 0.000 2.350 193 V HA 0.386 4.502 4.120 -0.006 0.000 0.276 193 V C 0.076 176.219 176.094 0.082 0.000 1.028 193 V CA -0.610 61.778 62.300 0.147 0.000 0.860 193 V CB 1.528 33.416 31.823 0.109 0.000 0.990 193 V HN 0.518 nan 8.190 nan 0.000 0.453 194 V N 2.569 122.518 119.914 0.058 0.000 2.919 194 V HA 1.055 5.172 4.120 -0.006 0.000 0.316 194 V C 0.437 176.539 176.094 0.013 0.000 1.077 194 V CA -0.293 62.021 62.300 0.023 0.000 0.977 194 V CB 1.679 33.503 31.823 0.002 0.000 1.039 194 V HN 0.788 nan 8.190 nan 0.000 0.441 195 G N 0.252 109.054 108.800 0.003 0.000 2.531 195 G HA2 0.588 4.545 3.960 -0.006 0.000 0.313 195 G HA3 0.588 4.545 3.960 -0.006 0.000 0.313 195 G C 0.856 175.752 174.900 -0.006 0.000 1.238 195 G CA -0.362 44.737 45.100 -0.001 0.000 0.994 195 G HN 1.471 nan 8.290 nan 0.000 0.493 196 A N -0.316 122.500 122.820 -0.005 0.000 2.019 196 A HA -0.025 4.291 4.320 -0.006 0.000 0.219 196 A C 1.738 179.315 177.584 -0.011 0.000 1.164 196 A CA 2.155 54.188 52.037 -0.007 0.000 0.644 196 A CB -0.371 18.627 19.000 -0.003 0.000 0.805 196 A HN 0.601 nan 8.150 nan 0.000 0.449 197 D N -0.612 119.781 120.400 -0.011 0.000 2.328 197 D HA 0.115 4.751 4.640 -0.006 0.000 0.226 197 D C 0.494 176.782 176.300 -0.021 0.000 1.066 197 D CA -0.084 53.907 54.000 -0.015 0.000 0.861 197 D CB -0.951 39.842 40.800 -0.012 0.000 0.912 197 D HN 0.136 nan 8.370 nan 0.000 0.521 198 V N 0.918 120.817 119.914 -0.024 0.000 2.788 198 V HA -0.046 4.071 4.120 -0.006 0.000 0.307 198 V C -0.130 175.937 176.094 -0.045 0.000 1.069 198 V CA -0.002 62.277 62.300 -0.034 0.000 1.173 198 V CB 0.642 32.443 31.823 -0.037 0.000 0.925 198 V HN 0.161 nan 8.190 nan 0.000 0.492 199 D N 6.793 127.161 120.400 -0.054 0.000 2.295 199 D HA 0.382 5.019 4.640 -0.006 0.000 0.248 199 D C -1.743 174.502 176.300 -0.092 0.000 1.154 199 D CA -1.496 52.465 54.000 -0.064 0.000 0.857 199 D CB 1.845 42.610 40.800 -0.059 0.000 1.117 199 D HN 0.355 nan 8.370 nan 0.000 0.468 200 P HA 0.000 nan 4.420 nan 0.000 0.217 200 P C 1.340 178.526 177.300 -0.189 0.000 1.150 200 P CA 0.730 63.748 63.100 -0.138 0.000 0.832 200 P CB 0.192 31.825 31.700 -0.113 0.000 0.787 201 G N 0.085 108.795 108.800 -0.151 0.000 2.421 201 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.216 201 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.216 201 G C 1.706 176.507 174.900 -0.165 0.000 1.171 201 G CA 0.431 45.436 45.100 -0.159 0.000 0.775 201 G HN 0.203 nan 8.290 nan 0.000 0.543 202 R N -0.466 119.956 120.500 -0.131 0.000 2.075 202 R HA 0.162 4.498 4.340 -0.006 0.000 0.232 202 R C 2.528 178.733 176.300 -0.159 0.000 1.126 202 R CA 0.624 56.652 56.100 -0.119 0.000 0.963 202 R CB -0.514 29.735 30.300 -0.085 0.000 0.858 202 R HN 0.307 nan 8.270 nan 0.000 0.435 203 L N 0.539 121.654 121.223 -0.180 0.000 2.012 203 L HA -0.185 4.151 4.340 -0.006 0.000 0.210 203 L C 2.333 179.022 176.870 -0.302 0.000 1.073 203 L CA 1.736 56.447 54.840 -0.215 0.000 0.748 203 L CB -0.504 41.443 42.059 -0.186 0.000 0.891 203 L HN 0.223 nan 8.230 nan 0.000 0.431 204 A N -0.360 122.205 122.820 -0.426 0.000 1.933 204 A HA -0.173 4.144 4.320 -0.006 0.000 0.218 204 A C 2.423 179.791 177.584 -0.361 0.000 1.175 204 A CA 1.639 53.230 52.037 -0.742 0.000 0.628 204 A CB -0.707 17.571 19.000 -1.202 0.000 0.814 204 A HN 0.586 nan 8.150 nan 0.000 0.444 205 A N -0.781 121.897 122.820 -0.236 0.000 1.902 205 A HA -0.099 4.217 4.320 -0.006 0.000 0.217 205 A C 2.306 179.835 177.584 -0.092 0.000 1.181 205 A CA 2.317 54.288 52.037 -0.110 0.000 0.623 205 A CB -1.310 17.635 19.000 -0.092 0.000 0.818 205 A HN 0.441 nan 8.150 nan 0.000 0.443 206 T N 0.595 115.051 114.554 -0.163 0.000 2.746 206 T HA -0.096 4.251 4.350 -0.006 0.000 0.267 206 T C 1.762 176.250 174.700 -0.353 0.000 1.039 206 T CA 1.609 63.578 62.100 -0.217 0.000 1.142 206 T CB -0.369 68.327 68.868 -0.287 0.000 0.866 206 T HN 0.392 nan 8.240 nan 0.000 0.444 207 L N 0.560 121.534 121.223 -0.414 0.000 2.179 207 L HA 0.241 4.577 4.340 -0.006 0.000 0.208 207 L C 1.964 178.858 176.870 0.040 0.000 1.096 207 L CA -0.093 54.456 54.840 -0.486 0.000 0.779 207 L CB -0.954 40.930 42.059 -0.292 0.000 0.922 207 L HN 0.186 nan 8.230 nan 0.000 0.443 208 A N 0.000 122.945 122.820 0.209 0.000 2.254 208 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 208 A CA 0.000 52.203 52.037 0.278 0.000 0.836 208 A CB 0.000 19.135 19.000 0.225 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486