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 2pr7_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXRGLIVDYA GVLDGTDEDQ RRWRNLLAAA KKNGVGTVIL SNDPGGLGAA DATA SEQUENCE PIRELETNGV VDKVLLSGEL GVEKPEEAAF QAAADAIDLP XRDCVLVDDS DATA SEQUENCE ILNVRGAVEA GLVGVYYQQF DRAVVEIVGL FGLEGEF 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.913 174.900 0.021 0.000 0.946 0 G CA 0.000 45.107 45.100 0.012 0.000 0.502 3 G N 0.998 109.950 108.800 0.254 0.000 2.566 3 G HA2 0.581 4.541 3.960 -0.001 0.000 0.311 3 G HA3 0.581 4.541 3.960 -0.001 0.000 0.311 3 G C -1.607 173.431 174.900 0.230 0.000 1.322 3 G CA -0.384 44.809 45.100 0.156 0.000 0.969 3 G HN -0.076 nan 8.290 nan 0.000 0.490 4 L N 3.033 124.307 121.223 0.085 0.000 2.342 4 L HA 0.651 4.991 4.340 -0.001 0.000 0.276 4 L C -0.793 176.117 176.870 0.066 0.000 0.997 4 L CA -0.849 54.051 54.840 0.100 0.000 0.838 4 L CB 1.020 43.019 42.059 -0.099 0.000 1.224 4 L HN 0.428 nan 8.230 nan 0.000 0.416 5 I N 6.148 126.776 120.570 0.097 0.000 2.354 5 I HA 0.583 4.753 4.170 -0.001 0.000 0.292 5 I C -0.433 175.718 176.117 0.056 0.000 0.989 5 I CA -0.936 60.408 61.300 0.074 0.000 1.188 5 I CB 1.747 39.814 38.000 0.111 0.000 1.342 5 I HN 0.455 nan 8.210 nan 0.000 0.457 6 V N 1.459 121.369 119.914 -0.006 0.000 2.789 6 V HA 0.568 4.688 4.120 -0.001 0.000 0.311 6 V C -0.618 175.417 176.094 -0.098 0.000 1.073 6 V CA -0.793 61.450 62.300 -0.094 0.000 0.921 6 V CB 1.996 33.651 31.823 -0.280 0.000 1.009 6 V HN 0.572 nan 8.190 nan 0.000 0.426 7 D N 0.718 121.049 120.400 -0.116 0.000 2.377 7 D HA 0.251 4.890 4.640 -0.001 0.000 0.245 7 D C 0.050 176.262 176.300 -0.148 0.000 1.196 7 D CA 0.038 53.988 54.000 -0.083 0.000 0.962 7 D CB 1.259 42.028 40.800 -0.051 0.000 1.127 7 D HN 0.717 nan 8.370 nan 0.000 0.471 8 Y N 1.520 121.713 120.300 -0.179 0.000 2.269 8 Y HA 0.360 4.911 4.550 0.001 0.000 0.279 8 Y C 0.546 176.344 175.900 -0.171 0.000 1.118 8 Y CA 0.740 58.722 58.100 -0.196 0.000 1.145 8 Y CB -0.623 37.757 38.460 -0.134 0.000 1.081 8 Y HN 0.374 nan 8.280 nan 0.000 0.501 9 A N 0.384 123.162 122.820 -0.070 0.000 2.520 9 A HA 0.389 4.708 4.320 -0.001 0.000 0.245 9 A C 1.349 178.851 177.584 -0.137 0.000 1.072 9 A CA 0.705 52.663 52.037 -0.131 0.000 0.761 9 A CB -1.337 17.690 19.000 0.046 0.000 1.004 9 A HN 1.410 nan 8.150 nan 0.000 0.499 10 G N 0.871 109.582 108.800 -0.149 0.000 2.179 10 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.260 10 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.260 10 G C 0.587 175.423 174.900 -0.106 0.000 0.977 10 G CA 0.748 45.813 45.100 -0.058 0.000 0.641 10 G HN 1.396 nan 8.290 nan 0.000 0.533 11 V N -0.669 119.033 119.914 -0.353 0.000 3.279 11 V HA 0.339 4.459 4.120 -0.001 0.000 0.213 11 V C 2.056 177.728 176.094 -0.704 0.000 1.335 11 V CA 1.112 62.992 62.300 -0.699 0.000 1.317 11 V CB 0.005 31.329 31.823 -0.832 0.000 1.209 11 V HN 0.185 nan 8.190 nan 0.000 0.525 12 L N 1.499 122.257 121.223 -0.775 0.000 2.640 12 L HA 0.236 4.575 4.340 -0.001 0.000 0.230 12 L C 0.689 177.217 176.870 -0.569 0.000 1.123 12 L CA 0.429 54.820 54.840 -0.748 0.000 0.900 12 L CB 0.041 41.686 42.059 -0.691 0.000 1.146 12 L HN 0.520 nan 8.230 nan 0.000 0.484 13 D N -0.491 119.562 120.400 -0.579 0.000 2.643 13 D HA 0.159 4.799 4.640 -0.001 0.000 0.244 13 D C 0.738 176.942 176.300 -0.161 0.000 1.257 13 D CA -0.176 53.573 54.000 -0.418 0.000 0.831 13 D CB 0.138 40.606 40.800 -0.554 0.000 1.043 13 D HN 0.043 nan 8.370 nan 0.000 0.488 14 G N 0.331 109.085 108.800 -0.077 0.000 2.630 14 G HA2 0.406 4.366 3.960 -0.001 0.000 0.223 14 G HA3 0.406 4.366 3.960 -0.001 0.000 0.223 14 G C 0.347 175.256 174.900 0.015 0.000 1.434 14 G CA -0.036 45.068 45.100 0.007 0.000 1.057 14 G HN 0.286 nan 8.290 nan 0.000 0.570 15 T N -1.654 112.919 114.554 0.032 0.000 2.734 15 T HA 0.085 4.435 4.350 -0.001 0.000 0.314 15 T C 0.732 175.441 174.700 0.015 0.000 1.057 15 T CA 0.520 62.632 62.100 0.019 0.000 1.047 15 T CB 0.640 69.518 68.868 0.017 0.000 0.991 15 T HN 0.253 nan 8.240 nan 0.000 0.540 16 D N -0.140 120.264 120.400 0.008 0.000 2.144 16 D HA -0.089 4.551 4.640 -0.001 0.000 0.199 16 D C 1.917 178.213 176.300 -0.005 0.000 0.984 16 D CA 1.377 55.380 54.000 0.006 0.000 0.834 16 D CB -0.304 40.498 40.800 0.004 0.000 0.955 16 D HN 0.880 nan 8.370 nan 0.000 0.465 17 E N 0.517 120.707 120.200 -0.017 0.000 2.023 17 E HA -0.209 4.140 4.350 -0.001 0.000 0.196 17 E C 1.277 177.825 176.600 -0.087 0.000 1.003 17 E CA 1.413 57.785 56.400 -0.047 0.000 0.809 17 E CB 0.137 29.810 29.700 -0.045 0.000 0.755 17 E HN 0.067 nan 8.360 nan 0.000 0.449 18 D N 0.073 120.439 120.400 -0.056 0.000 2.144 18 D HA -0.140 4.500 4.640 -0.001 0.000 0.200 18 D C 2.061 178.384 176.300 0.038 0.000 0.978 18 D CA 0.863 54.821 54.000 -0.071 0.000 0.833 18 D CB -0.175 40.686 40.800 0.102 0.000 0.961 18 D HN 0.325 nan 8.370 nan 0.000 0.470 19 Q N 0.061 119.907 119.800 0.076 0.000 2.084 19 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 19 Q C 2.254 178.312 176.000 0.098 0.000 0.978 19 Q CA 0.880 56.753 55.803 0.115 0.000 0.844 19 Q CB -0.032 28.740 28.738 0.056 0.000 0.898 19 Q HN 0.216 nan 8.270 nan 0.000 0.426 20 R N 1.048 121.562 120.500 0.023 0.000 2.091 20 R HA -0.143 4.197 4.340 -0.001 0.000 0.238 20 R C 2.185 178.481 176.300 -0.006 0.000 1.136 20 R CA 1.409 57.516 56.100 0.012 0.000 0.959 20 R CB 0.042 30.332 30.300 -0.017 0.000 0.856 20 R HN 0.141 nan 8.270 nan 0.000 0.437 21 R N -0.904 119.506 120.500 -0.150 0.000 2.081 21 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 21 R C 2.106 178.336 176.300 -0.118 0.000 1.131 21 R CA 1.914 57.823 56.100 -0.319 0.000 0.960 21 R CB -0.427 29.257 30.300 -1.027 0.000 0.856 21 R HN 0.365 nan 8.270 nan 0.000 0.436 22 W N 1.114 122.384 121.300 -0.050 0.000 2.363 22 W HA -0.079 4.581 4.660 0.000 0.000 0.296 22 W C 2.443 179.007 176.519 0.076 0.000 1.212 22 W CA 0.834 58.259 57.345 0.132 0.000 1.260 22 W CB 0.020 29.536 29.460 0.093 0.000 1.131 22 W HN 0.017 nan 8.180 nan 0.000 0.530 23 R N -0.146 120.524 120.500 0.283 0.000 2.096 23 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 23 R C 1.779 178.182 176.300 0.171 0.000 1.127 23 R CA 1.381 57.594 56.100 0.188 0.000 0.968 23 R CB -0.581 29.793 30.300 0.123 0.000 0.861 23 R HN 0.194 nan 8.270 nan 0.000 0.440 24 N N 0.840 119.651 118.700 0.185 0.000 2.142 24 N HA -0.139 4.601 4.740 -0.001 0.000 0.186 24 N C 1.692 177.364 175.510 0.269 0.000 1.023 24 N CA 0.823 54.022 53.050 0.249 0.000 0.852 24 N CB -0.232 38.440 38.487 0.309 0.000 0.998 24 N HN 0.080 nan 8.380 nan 0.000 0.424 25 L N 1.125 122.421 121.223 0.122 0.000 2.027 25 L HA 0.026 4.366 4.340 -0.001 0.000 0.206 25 L C 1.987 178.798 176.870 -0.098 0.000 1.074 25 L CA 1.265 55.938 54.840 -0.279 0.000 0.745 25 L CB -0.636 41.213 42.059 -0.351 0.000 0.898 25 L HN 0.094 nan 8.230 nan 0.000 0.433 26 L N -0.829 120.457 121.223 0.105 0.000 2.093 26 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 26 L C 2.635 179.530 176.870 0.041 0.000 1.085 26 L CA 1.058 55.955 54.840 0.094 0.000 0.755 26 L CB -0.857 41.297 42.059 0.160 0.000 0.904 26 L HN 0.355 nan 8.230 nan 0.000 0.435 27 A N 0.069 122.934 122.820 0.075 0.000 1.902 27 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 27 A C 2.537 180.158 177.584 0.063 0.000 1.181 27 A CA 1.715 53.794 52.037 0.069 0.000 0.623 27 A CB -0.673 18.384 19.000 0.094 0.000 0.818 27 A HN 0.395 nan 8.150 nan 0.000 0.443 28 A N -0.072 122.802 122.820 0.090 0.000 1.877 28 A HA 0.152 4.472 4.320 -0.001 0.000 0.216 28 A C 2.531 180.110 177.584 -0.008 0.000 1.186 28 A CA 2.164 54.260 52.037 0.098 0.000 0.620 28 A CB -1.102 18.008 19.000 0.184 0.000 0.822 28 A HN 1.066 nan 8.150 nan 0.000 0.443 29 A N -0.113 122.650 122.820 -0.095 0.000 1.865 29 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 29 A C 2.152 179.666 177.584 -0.116 0.000 1.191 29 A CA 2.199 54.126 52.037 -0.184 0.000 0.623 29 A CB -0.589 18.241 19.000 -0.284 0.000 0.826 29 A HN 0.564 nan 8.150 nan 0.000 0.444 30 K N -0.195 120.166 120.400 -0.065 0.000 2.044 30 K HA -0.223 4.097 4.320 -0.001 0.000 0.210 30 K C 2.059 178.652 176.600 -0.013 0.000 1.049 30 K CA 1.996 58.263 56.287 -0.033 0.000 0.927 30 K CB -0.219 32.276 32.500 -0.009 0.000 0.713 30 K HN 0.442 nan 8.250 nan 0.000 0.443 31 K N 0.164 120.567 120.400 0.005 0.000 2.209 31 K HA -0.072 4.248 4.320 -0.001 0.000 0.204 31 K C 1.469 178.080 176.600 0.018 0.000 1.048 31 K CA 1.146 57.445 56.287 0.020 0.000 0.940 31 K CB -0.037 32.487 32.500 0.039 0.000 0.729 31 K HN 0.289 nan 8.250 nan 0.000 0.451 32 N N -0.211 118.495 118.700 0.009 0.000 2.398 32 N HA -0.019 4.720 4.740 -0.001 0.000 0.188 32 N C 0.583 176.099 175.510 0.010 0.000 1.122 32 N CA 0.762 53.823 53.050 0.018 0.000 0.866 32 N CB 1.013 39.516 38.487 0.027 0.000 0.970 32 N HN 0.335 nan 8.380 nan 0.000 0.462 33 G N 0.717 109.514 108.800 -0.006 0.000 2.143 33 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.249 33 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.249 33 G C 0.072 174.962 174.900 -0.018 0.000 0.981 33 G CA -0.084 45.014 45.100 -0.003 0.000 0.665 33 G HN 0.162 nan 8.290 nan 0.000 0.528 34 V N 1.159 121.032 119.914 -0.068 0.000 2.508 34 V HA 0.572 4.692 4.120 -0.001 0.000 0.281 34 V C 1.428 177.459 176.094 -0.105 0.000 1.041 34 V CA 0.205 62.428 62.300 -0.128 0.000 1.016 34 V CB 1.221 32.805 31.823 -0.398 0.000 0.984 34 V HN 0.711 nan 8.190 nan 0.000 0.478 35 G N 3.624 112.391 108.800 -0.055 0.000 2.432 35 G HA2 0.507 4.466 3.960 -0.001 0.000 0.257 35 G HA3 0.507 4.466 3.960 -0.001 0.000 0.257 35 G C 0.071 174.942 174.900 -0.048 0.000 1.238 35 G CA -0.039 45.041 45.100 -0.033 0.000 0.838 35 G HN 0.837 nan 8.290 nan 0.000 0.547 36 T N -1.263 113.269 114.554 -0.037 0.000 2.841 36 T HA 0.605 4.954 4.350 -0.001 0.000 0.285 36 T C -0.778 173.912 174.700 -0.015 0.000 0.991 36 T CA -0.916 61.164 62.100 -0.034 0.000 0.966 36 T CB 1.790 70.634 68.868 -0.040 0.000 0.962 36 T HN 0.920 nan 8.240 nan 0.000 0.438 37 V N 4.299 124.209 119.914 -0.006 0.000 2.760 37 V HA 0.635 4.755 4.120 -0.001 0.000 0.309 37 V C -1.151 174.937 176.094 -0.011 0.000 1.077 37 V CA -1.348 60.950 62.300 -0.004 0.000 0.910 37 V CB 1.715 33.545 31.823 0.013 0.000 1.008 37 V HN 1.026 nan 8.190 nan 0.000 0.424 38 I N 6.685 127.242 120.570 -0.022 0.000 2.325 38 I HA 0.369 4.539 4.170 -0.001 0.000 0.291 38 I C -0.751 175.359 176.117 -0.011 0.000 1.019 38 I CA -0.406 60.878 61.300 -0.026 0.000 1.302 38 I CB 1.523 39.505 38.000 -0.031 0.000 1.401 38 I HN 0.460 nan 8.210 nan 0.000 0.485 39 L N 7.396 128.623 121.223 0.007 0.000 2.318 39 L HA 0.481 4.821 4.340 -0.001 0.000 0.277 39 L C -0.437 176.438 176.870 0.008 0.000 1.008 39 L CA 0.253 55.099 54.840 0.010 0.000 0.846 39 L CB 1.406 43.494 42.059 0.048 0.000 1.220 39 L HN 0.519 nan 8.230 nan 0.000 0.423 40 S N 3.962 119.656 115.700 -0.010 0.000 2.532 40 S HA 0.573 5.043 4.470 -0.001 0.000 0.299 40 S C -0.723 173.868 174.600 -0.015 0.000 1.105 40 S CA -0.762 57.441 58.200 0.004 0.000 1.018 40 S CB 0.814 64.020 63.200 0.009 0.000 1.021 40 S HN 0.640 nan 8.310 nan 0.000 0.483 41 N N 3.788 122.484 118.700 -0.005 0.000 2.415 41 N HA 0.405 5.145 4.740 -0.001 0.000 0.250 41 N C -1.125 174.383 175.510 -0.005 0.000 1.127 41 N CA 0.075 53.116 53.050 -0.014 0.000 0.945 41 N CB 0.733 39.215 38.487 -0.008 0.000 1.196 41 N HN 0.776 nan 8.380 nan 0.000 0.499 42 D N 0.850 121.240 120.400 -0.017 0.000 2.717 42 D HA 0.312 4.951 4.640 -0.001 0.000 0.223 42 D C -2.137 174.147 176.300 -0.027 0.000 1.240 42 D CA -1.332 52.658 54.000 -0.017 0.000 0.801 42 D CB 1.859 42.643 40.800 -0.028 0.000 1.556 42 D HN 0.033 nan 8.370 nan 0.000 0.462 43 P HA 0.126 nan 4.420 nan 0.000 0.222 43 P C 0.629 177.909 177.300 -0.033 0.000 1.147 43 P CA 1.249 64.334 63.100 -0.025 0.000 0.790 43 P CB -0.016 31.672 31.700 -0.020 0.000 0.780 44 G N -1.476 107.298 108.800 -0.043 0.000 2.593 44 G HA2 0.171 4.130 3.960 -0.001 0.000 0.237 44 G HA3 0.171 4.130 3.960 -0.001 0.000 0.237 44 G C 0.410 175.282 174.900 -0.046 0.000 1.312 44 G CA -0.226 44.843 45.100 -0.052 0.000 0.896 44 G HN 0.626 nan 8.290 nan 0.000 0.574 45 G N -1.893 106.879 108.800 -0.046 0.000 2.569 45 G HA2 0.075 4.034 3.960 -0.001 0.000 0.259 45 G HA3 0.075 4.034 3.960 -0.001 0.000 0.259 45 G C 1.158 176.032 174.900 -0.043 0.000 1.263 45 G CA 1.162 46.239 45.100 -0.040 0.000 0.928 45 G HN 2.263 nan 8.290 nan 0.000 0.572 46 L N 1.567 122.769 121.223 -0.035 0.000 2.083 46 L HA 0.177 4.517 4.340 -0.001 0.000 0.209 46 L C 3.010 179.856 176.870 -0.039 0.000 1.083 46 L CA 3.365 58.184 54.840 -0.034 0.000 0.752 46 L CB -1.079 40.964 42.059 -0.026 0.000 0.899 46 L HN 1.212 nan 8.230 nan 0.000 0.433 47 G N -1.259 107.519 108.800 -0.037 0.000 2.470 47 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.220 47 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.220 47 G C 1.266 176.132 174.900 -0.057 0.000 1.121 47 G CA 0.557 45.634 45.100 -0.037 0.000 0.766 47 G HN 0.605 nan 8.290 nan 0.000 0.553 48 A N 0.219 122.994 122.820 -0.076 0.000 2.415 48 A HA 0.712 5.031 4.320 -0.001 0.000 0.248 48 A C 2.317 179.819 177.584 -0.136 0.000 1.299 48 A CA 1.074 53.038 52.037 -0.122 0.000 0.899 48 A CB -0.185 18.740 19.000 -0.126 0.000 0.997 48 A HN 0.499 nan 8.150 nan 0.000 0.506 49 A N 1.682 124.445 122.820 -0.095 0.000 1.927 49 A HA -0.115 4.204 4.320 -0.001 0.000 0.220 49 A C 0.110 177.632 177.584 -0.103 0.000 1.185 49 A CA 2.138 54.125 52.037 -0.083 0.000 0.639 49 A CB -1.508 17.459 19.000 -0.053 0.000 0.820 49 A HN 0.449 nan 8.150 nan 0.000 0.451 50 P HA -0.145 nan 4.420 nan 0.000 0.216 50 P C 1.321 178.489 177.300 -0.220 0.000 1.150 50 P CA 1.086 64.116 63.100 -0.117 0.000 0.837 50 P CB -0.132 31.519 31.700 -0.081 0.000 0.786 51 I N -1.033 119.302 120.570 -0.391 0.000 2.233 51 I HA -0.170 3.999 4.170 -0.001 0.000 0.243 51 I C 2.662 178.625 176.117 -0.257 0.000 1.093 51 I CA 1.145 62.117 61.300 -0.547 0.000 1.380 51 I CB -0.502 37.077 38.000 -0.702 0.000 1.067 51 I HN -0.169 nan 8.210 nan 0.000 0.413 52 R N 1.550 121.939 120.500 -0.186 0.000 2.120 52 R HA -0.195 4.144 4.340 -0.001 0.000 0.234 52 R C 2.067 178.318 176.300 -0.081 0.000 1.123 52 R CA 1.486 57.518 56.100 -0.114 0.000 0.975 52 R CB -0.216 30.028 30.300 -0.093 0.000 0.866 52 R HN 0.328 nan 8.270 nan 0.000 0.446 53 E N 0.170 120.323 120.200 -0.078 0.000 2.171 53 E HA -0.216 4.133 4.350 -0.001 0.000 0.197 53 E C 1.781 178.360 176.600 -0.034 0.000 0.997 53 E CA 1.549 57.920 56.400 -0.047 0.000 0.810 53 E CB -0.108 29.569 29.700 -0.038 0.000 0.738 53 E HN 0.422 nan 8.360 nan 0.000 0.467 54 L N 0.337 121.534 121.223 -0.042 0.000 2.201 54 L HA -0.165 4.175 4.340 -0.001 0.000 0.212 54 L C 2.527 179.385 176.870 -0.021 0.000 1.105 54 L CA 1.013 55.842 54.840 -0.019 0.000 0.775 54 L CB -0.333 41.722 42.059 -0.007 0.000 0.913 54 L HN 0.171 nan 8.230 nan 0.000 0.440 55 E N 0.318 120.498 120.200 -0.033 0.000 2.051 55 E HA -0.185 4.165 4.350 -0.001 0.000 0.189 55 E C 2.182 178.770 176.600 -0.020 0.000 0.979 55 E CA 1.645 58.029 56.400 -0.027 0.000 0.803 55 E CB 0.103 29.782 29.700 -0.034 0.000 0.761 55 E HN 0.508 nan 8.360 nan 0.000 0.451 56 T N -0.353 114.187 114.554 -0.023 0.000 2.746 56 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 56 T C 1.487 176.180 174.700 -0.010 0.000 1.039 56 T CA 1.362 63.452 62.100 -0.018 0.000 1.142 56 T CB -0.393 68.462 68.868 -0.021 0.000 0.866 56 T HN 0.027 nan 8.240 nan 0.000 0.444 57 N N 1.397 120.092 118.700 -0.008 0.000 2.461 57 N HA 0.231 4.971 4.740 -0.001 0.000 0.188 57 N C 1.514 177.025 175.510 0.003 0.000 1.134 57 N CA 0.752 53.801 53.050 -0.001 0.000 0.878 57 N CB -0.140 38.349 38.487 0.003 0.000 0.972 57 N HN 0.767 nan 8.380 nan 0.000 0.456 58 G N -0.372 108.428 108.800 0.000 0.000 2.162 58 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.260 58 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.260 58 G C 1.044 175.948 174.900 0.008 0.000 0.976 58 G CA 0.546 45.648 45.100 0.003 0.000 0.655 58 G HN 0.237 nan 8.290 nan 0.000 0.533 59 V N -0.249 119.672 119.914 0.012 0.000 2.343 59 V HA 0.060 4.180 4.120 -0.001 0.000 0.247 59 V C 1.849 177.952 176.094 0.015 0.000 1.051 59 V CA 2.162 64.475 62.300 0.022 0.000 1.036 59 V CB -0.291 31.550 31.823 0.030 0.000 0.654 59 V HN 1.256 nan 8.190 nan 0.000 0.451 60 V N -3.813 116.102 119.914 0.001 0.000 3.074 60 V HA 0.536 4.655 4.120 -0.001 0.000 0.314 60 V C 0.620 176.708 176.094 -0.011 0.000 1.117 60 V CA -0.705 61.590 62.300 -0.008 0.000 1.014 60 V CB 1.782 33.594 31.823 -0.018 0.000 1.057 60 V HN 0.069 nan 8.190 nan 0.000 0.438 61 D N 0.507 120.899 120.400 -0.013 0.000 2.123 61 D HA 0.071 4.711 4.640 -0.001 0.000 0.200 61 D C 0.278 176.571 176.300 -0.013 0.000 0.976 61 D CA 1.448 55.441 54.000 -0.011 0.000 0.831 61 D CB 0.251 41.046 40.800 -0.010 0.000 0.974 61 D HN 0.513 nan 8.370 nan 0.000 0.469 62 K N 0.173 120.564 120.400 -0.015 0.000 2.527 62 K HA 0.448 4.768 4.320 -0.001 0.000 0.260 62 K C -1.135 175.450 176.600 -0.026 0.000 0.937 62 K CA -0.660 55.616 56.287 -0.018 0.000 0.826 62 K CB 3.244 35.737 32.500 -0.011 0.000 1.359 62 K HN -0.258 nan 8.250 nan 0.000 0.434 63 V N 3.465 123.358 119.914 -0.035 0.000 2.448 63 V HA 0.497 4.617 4.120 -0.001 0.000 0.295 63 V C -0.467 175.601 176.094 -0.045 0.000 1.025 63 V CA -0.815 61.456 62.300 -0.048 0.000 0.859 63 V CB 1.574 33.354 31.823 -0.072 0.000 0.988 63 V HN 0.504 nan 8.190 nan 0.000 0.431 64 L N 6.321 127.520 121.223 -0.041 0.000 2.362 64 L HA 0.660 4.999 4.340 -0.001 0.000 0.275 64 L C -1.032 175.809 176.870 -0.048 0.000 0.998 64 L CA -0.534 54.283 54.840 -0.039 0.000 0.820 64 L CB 2.003 44.045 42.059 -0.028 0.000 1.270 64 L HN 0.428 nan 8.230 nan 0.000 0.415 65 L N 1.748 122.940 121.223 -0.052 0.000 2.381 65 L HA 0.332 4.672 4.340 -0.001 0.000 0.274 65 L C 1.180 178.020 176.870 -0.050 0.000 0.988 65 L CA -0.376 54.431 54.840 -0.054 0.000 0.824 65 L CB 2.193 44.214 42.059 -0.062 0.000 1.263 65 L HN 0.747 nan 8.230 nan 0.000 0.410 66 S N 1.263 116.933 115.700 -0.050 0.000 2.387 66 S HA -0.169 4.301 4.470 -0.001 0.000 0.230 66 S C 1.788 176.361 174.600 -0.044 0.000 1.035 66 S CA 1.287 59.455 58.200 -0.054 0.000 1.014 66 S CB -0.597 62.570 63.200 -0.055 0.000 0.836 66 S HN 0.893 nan 8.310 nan 0.000 0.466 67 G N 1.113 109.890 108.800 -0.039 0.000 2.470 67 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.220 67 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.220 67 G C 1.337 176.218 174.900 -0.033 0.000 1.121 67 G CA 0.680 45.760 45.100 -0.033 0.000 0.766 67 G HN 0.700 nan 8.290 nan 0.000 0.553 68 E N -0.468 119.711 120.200 -0.036 0.000 2.216 68 E HA 0.196 4.546 4.350 -0.001 0.000 0.192 68 E C 2.362 178.943 176.600 -0.033 0.000 0.973 68 E CA -0.180 56.200 56.400 -0.034 0.000 0.851 68 E CB 0.050 29.728 29.700 -0.036 0.000 0.804 68 E HN 0.322 nan 8.360 nan 0.000 0.477 69 L N -0.146 121.054 121.223 -0.038 0.000 2.179 69 L HA 0.047 4.387 4.340 -0.001 0.000 0.208 69 L C 1.662 178.510 176.870 -0.037 0.000 1.096 69 L CA 0.921 55.737 54.840 -0.039 0.000 0.779 69 L CB -0.207 41.823 42.059 -0.049 0.000 0.922 69 L HN 0.389 nan 8.230 nan 0.000 0.443 70 G N 0.337 109.114 108.800 -0.037 0.000 2.179 70 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.260 70 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.260 70 G C 0.190 175.065 174.900 -0.041 0.000 0.977 70 G CA 0.266 45.346 45.100 -0.034 0.000 0.641 70 G HN 0.348 nan 8.290 nan 0.000 0.533 71 V N -2.693 117.188 119.914 -0.055 0.000 3.078 71 V HA 0.977 5.096 4.120 -0.001 0.000 0.311 71 V C -0.564 175.474 176.094 -0.094 0.000 1.138 71 V CA -0.434 61.823 62.300 -0.072 0.000 1.007 71 V CB 2.011 33.785 31.823 -0.081 0.000 1.045 71 V HN 0.977 nan 8.190 nan 0.000 0.432 72 E N 0.983 121.116 120.200 -0.111 0.000 2.393 72 E HA 0.571 4.920 4.350 -0.001 0.000 0.273 72 E C -1.286 175.198 176.600 -0.193 0.000 0.918 72 E CA -1.237 55.088 56.400 -0.125 0.000 0.773 72 E CB 2.515 32.170 29.700 -0.075 0.000 1.275 72 E HN 0.656 nan 8.360 nan 0.000 0.451 73 K N 1.326 121.593 120.400 -0.222 0.000 2.414 73 K HA 0.109 4.429 4.320 -0.001 0.000 0.272 73 K C -1.724 174.820 176.600 -0.093 0.000 0.993 73 K CA -1.246 54.876 56.287 -0.275 0.000 0.964 73 K CB 0.467 32.876 32.500 -0.152 0.000 0.925 73 K HN 0.424 nan 8.250 nan 0.000 0.487 74 P HA 0.054 nan 4.420 nan 0.000 0.254 74 P C -0.945 176.349 177.300 -0.011 0.000 1.494 74 P CA 0.048 63.178 63.100 0.050 0.000 0.961 74 P CB 0.188 31.991 31.700 0.171 0.000 1.493 75 E N 0.753 120.861 120.200 -0.154 0.000 2.392 75 E HA -0.041 4.308 4.350 -0.001 0.000 0.264 75 E C 1.113 177.632 176.600 -0.136 0.000 1.024 75 E CA -0.054 56.285 56.400 -0.101 0.000 0.903 75 E CB 0.919 30.556 29.700 -0.105 0.000 0.963 75 E HN 0.229 nan 8.360 nan 0.000 0.432 76 E N 2.804 123.027 120.200 0.038 0.000 2.118 76 E HA -0.268 4.081 4.350 -0.001 0.000 0.195 76 E C 1.815 178.443 176.600 0.047 0.000 0.992 76 E CA 1.276 57.762 56.400 0.143 0.000 0.804 76 E CB -0.007 29.766 29.700 0.121 0.000 0.741 76 E HN 0.650 nan 8.360 nan 0.000 0.458 77 A N 0.954 123.760 122.820 -0.024 0.000 1.978 77 A HA -0.137 4.183 4.320 -0.001 0.000 0.220 77 A C 2.325 179.858 177.584 -0.086 0.000 1.170 77 A CA 1.784 53.799 52.037 -0.036 0.000 0.636 77 A CB -0.647 18.331 19.000 -0.037 0.000 0.810 77 A HN 0.433 nan 8.150 nan 0.000 0.448 78 A N -0.938 121.755 122.820 -0.212 0.000 1.897 78 A HA 0.123 4.443 4.320 -0.001 0.000 0.215 78 A C 1.855 179.289 177.584 -0.251 0.000 1.181 78 A CA 1.379 53.242 52.037 -0.290 0.000 0.620 78 A CB -0.677 18.052 19.000 -0.452 0.000 0.821 78 A HN 0.435 nan 8.150 nan 0.000 0.443 79 F N -0.040 119.915 119.950 0.009 0.000 2.171 79 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 79 F C 2.503 178.310 175.800 0.012 0.000 1.090 79 F CA 1.483 59.490 58.000 0.013 0.000 1.293 79 F CB -0.919 38.091 39.000 0.016 0.000 1.013 79 F HN 0.287 nan 8.300 nan 0.000 0.486 80 Q N 0.790 120.686 119.800 0.159 0.000 2.124 80 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 80 Q C 2.190 178.224 176.000 0.058 0.000 0.977 80 Q CA 1.786 57.647 55.803 0.096 0.000 0.850 80 Q CB -0.505 28.272 28.738 0.064 0.000 0.901 80 Q HN 0.311 nan 8.270 nan 0.000 0.429 81 A N 0.161 122.998 122.820 0.029 0.000 1.902 81 A HA -0.030 4.289 4.320 -0.001 0.000 0.217 81 A C 2.277 179.876 177.584 0.025 0.000 1.181 81 A CA 1.774 53.818 52.037 0.012 0.000 0.623 81 A CB -1.133 17.857 19.000 -0.017 0.000 0.818 81 A HN 0.518 nan 8.150 nan 0.000 0.443 82 A N -0.098 122.749 122.820 0.046 0.000 1.873 82 A HA 0.182 4.502 4.320 -0.001 0.000 0.215 82 A C 2.524 180.145 177.584 0.062 0.000 1.186 82 A CA 2.062 54.134 52.037 0.058 0.000 0.616 82 A CB -1.073 17.985 19.000 0.098 0.000 0.823 82 A HN 1.046 nan 8.150 nan 0.000 0.442 83 A N 0.154 123.022 122.820 0.079 0.000 1.883 83 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 83 A C 1.773 179.384 177.584 0.045 0.000 1.186 83 A CA 2.019 54.095 52.037 0.066 0.000 0.624 83 A CB -0.691 18.352 19.000 0.072 0.000 0.822 83 A HN 0.456 nan 8.150 nan 0.000 0.444 84 D N 0.052 120.475 120.400 0.039 0.000 2.149 84 D HA -0.067 4.573 4.640 -0.001 0.000 0.198 84 D C 2.181 178.493 176.300 0.020 0.000 0.990 84 D CA 1.491 55.507 54.000 0.026 0.000 0.839 84 D CB -0.472 40.341 40.800 0.021 0.000 0.948 84 D HN 0.435 nan 8.370 nan 0.000 0.460 85 A N 0.889 123.721 122.820 0.019 0.000 1.978 85 A HA -0.131 4.189 4.320 -0.001 0.000 0.220 85 A C 2.055 179.647 177.584 0.012 0.000 1.170 85 A CA 1.199 53.244 52.037 0.012 0.000 0.636 85 A CB -0.677 18.328 19.000 0.009 0.000 0.810 85 A HN 0.471 nan 8.150 nan 0.000 0.448 86 I N -5.837 114.745 120.570 0.019 0.000 3.927 86 I HA 0.255 4.424 4.170 -0.001 0.000 0.332 86 I C -0.794 175.335 176.117 0.021 0.000 1.485 86 I CA -0.131 61.180 61.300 0.018 0.000 1.131 86 I CB 0.104 38.116 38.000 0.020 0.000 1.092 86 I HN -0.035 nan 8.210 nan 0.000 0.410 87 D N 2.204 122.616 120.400 0.021 0.000 2.723 87 D HA -0.135 4.504 4.640 -0.001 0.000 0.236 87 D C -0.408 175.907 176.300 0.025 0.000 1.138 87 D CA 0.878 54.891 54.000 0.020 0.000 0.676 87 D CB -1.151 39.659 40.800 0.016 0.000 1.069 87 D HN 0.462 nan 8.370 nan 0.000 0.430 88 L N -0.338 120.904 121.223 0.031 0.000 2.371 88 L HA 0.535 4.874 4.340 -0.001 0.000 0.262 88 L C -1.807 175.084 176.870 0.036 0.000 1.006 88 L CA -1.792 53.069 54.840 0.035 0.000 0.818 88 L CB 2.306 44.392 42.059 0.045 0.000 1.354 88 L HN -0.248 nan 8.230 nan 0.000 0.415 92 D N 0.658 121.068 120.400 0.016 0.000 2.328 92 D HA 0.393 5.032 4.640 -0.001 0.000 0.221 92 D C -0.113 176.220 176.300 0.055 0.000 1.072 92 D CA 0.256 54.273 54.000 0.028 0.000 0.850 92 D CB 0.321 41.145 40.800 0.041 0.000 0.922 92 D HN 0.457 nan 8.370 nan 0.000 0.516 93 C N 0.325 119.652 119.300 0.045 0.000 2.493 93 C HA 0.601 5.060 4.460 -0.001 0.000 0.326 93 C C 0.279 175.295 174.990 0.044 0.000 1.200 93 C CA -0.900 58.164 59.018 0.077 0.000 1.739 93 C CB 2.127 29.909 27.740 0.070 0.000 2.300 93 C HN -0.080 nan 8.230 nan 0.000 0.500 94 V N 3.450 123.427 119.914 0.104 0.000 2.398 94 V HA 0.448 4.567 4.120 -0.001 0.000 0.286 94 V C -0.297 175.849 176.094 0.087 0.000 1.026 94 V CA -0.389 61.958 62.300 0.077 0.000 0.868 94 V CB 1.377 33.278 31.823 0.129 0.000 0.982 94 V HN 0.677 nan 8.190 nan 0.000 0.443 95 L N 6.568 127.804 121.223 0.022 0.000 2.282 95 L HA 0.663 5.003 4.340 -0.001 0.000 0.288 95 L C -0.478 176.439 176.870 0.078 0.000 1.033 95 L CA 0.152 55.013 54.840 0.034 0.000 0.807 95 L CB 1.625 43.645 42.059 -0.066 0.000 1.209 95 L HN 0.452 nan 8.230 nan 0.000 0.423 96 V N 5.077 125.057 119.914 0.110 0.000 2.357 96 V HA 0.575 4.694 4.120 -0.001 0.000 0.284 96 V C -0.638 175.512 176.094 0.093 0.000 1.018 96 V CA -0.499 61.885 62.300 0.141 0.000 0.841 96 V CB 1.219 33.165 31.823 0.205 0.000 0.991 96 V HN 0.789 nan 8.190 nan 0.000 0.437 97 D N 2.866 123.354 120.400 0.146 0.000 2.736 97 D HA 0.176 4.815 4.640 -0.001 0.000 0.223 97 D C -0.222 176.205 176.300 0.212 0.000 1.231 97 D CA -0.312 53.767 54.000 0.132 0.000 0.818 97 D CB 2.831 43.726 40.800 0.158 0.000 1.587 97 D HN 0.631 nan 8.370 nan 0.000 0.463 98 D N 0.478 120.981 120.400 0.172 0.000 2.340 98 D HA -0.012 4.628 4.640 -0.001 0.000 0.220 98 D C -0.353 176.139 176.300 0.321 0.000 1.039 98 D CA -0.079 54.038 54.000 0.195 0.000 0.866 98 D CB 0.214 41.112 40.800 0.163 0.000 0.913 98 D HN -0.019 nan 8.370 nan 0.000 0.523 99 S N 0.451 116.323 115.700 0.286 0.000 2.429 99 S HA 0.331 4.801 4.470 -0.001 0.000 0.302 99 S C 1.500 176.230 174.600 0.215 0.000 1.115 99 S CA -0.723 57.622 58.200 0.242 0.000 1.095 99 S CB 1.560 64.850 63.200 0.151 0.000 0.987 99 S HN 0.078 nan 8.310 nan 0.000 0.474 100 I N 2.599 123.228 120.570 0.098 0.000 2.208 100 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 100 I C 1.960 178.063 176.117 -0.024 0.000 1.097 100 I CA 1.439 62.665 61.300 -0.124 0.000 1.363 100 I CB -0.221 37.609 38.000 -0.284 0.000 1.051 100 I HN 0.651 nan 8.210 nan 0.000 0.413 101 L N 0.274 121.510 121.223 0.022 0.000 2.083 101 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 101 L C 2.231 179.157 176.870 0.093 0.000 1.083 101 L CA 1.246 56.112 54.840 0.043 0.000 0.752 101 L CB -0.737 41.349 42.059 0.046 0.000 0.899 101 L HN 0.342 nan 8.230 nan 0.000 0.433 102 N N -0.391 118.390 118.700 0.134 0.000 2.188 102 N HA -0.113 4.626 4.740 -0.001 0.000 0.184 102 N C 1.862 177.475 175.510 0.173 0.000 1.018 102 N CA 0.986 54.172 53.050 0.227 0.000 0.858 102 N CB -0.312 38.317 38.487 0.235 0.000 0.989 102 N HN 0.100 nan 8.380 nan 0.000 0.426 103 V N 1.119 121.096 119.914 0.105 0.000 2.358 103 V HA -0.156 3.964 4.120 -0.001 0.000 0.246 103 V C 2.482 178.561 176.094 -0.025 0.000 1.047 103 V CA 1.330 63.652 62.300 0.037 0.000 1.035 103 V CB -0.372 31.506 31.823 0.092 0.000 0.658 103 V HN 0.173 nan 8.190 nan 0.000 0.452 104 R N 1.375 121.871 120.500 -0.007 0.000 2.075 104 R HA -0.060 4.280 4.340 -0.001 0.000 0.232 104 R C 2.232 178.526 176.300 -0.009 0.000 1.126 104 R CA 1.860 57.948 56.100 -0.020 0.000 0.963 104 R CB -1.353 28.935 30.300 -0.019 0.000 0.858 104 R HN 0.428 nan 8.270 nan 0.000 0.435 105 G N -0.330 108.499 108.800 0.047 0.000 2.442 105 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.219 105 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.219 105 G C 1.553 176.444 174.900 -0.015 0.000 1.141 105 G CA 0.935 46.105 45.100 0.116 0.000 0.763 105 G HN 0.501 nan 8.290 nan 0.000 0.554 106 A N 0.160 122.784 122.820 -0.327 0.000 1.877 106 A HA 0.074 4.393 4.320 -0.001 0.000 0.216 106 A C 2.615 179.996 177.584 -0.339 0.000 1.186 106 A CA 1.848 53.414 52.037 -0.785 0.000 0.620 106 A CB -0.706 17.766 19.000 -0.879 0.000 0.822 106 A HN 0.264 nan 8.150 nan 0.000 0.443 107 V N 0.282 120.081 119.914 -0.193 0.000 2.332 107 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 107 V C 2.375 178.424 176.094 -0.074 0.000 1.055 107 V CA 2.362 64.596 62.300 -0.110 0.000 1.038 107 V CB -0.951 30.828 31.823 -0.073 0.000 0.651 107 V HN 0.647 nan 8.190 nan 0.000 0.450 108 E N 0.294 120.463 120.200 -0.052 0.000 2.153 108 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 108 E C 2.119 178.714 176.600 -0.009 0.000 0.988 108 E CA 1.223 57.613 56.400 -0.017 0.000 0.811 108 E CB -0.288 29.418 29.700 0.009 0.000 0.746 108 E HN 0.615 nan 8.360 nan 0.000 0.466 109 A N -0.021 122.788 122.820 -0.020 0.000 2.208 109 A HA 0.224 4.544 4.320 -0.001 0.000 0.209 109 A C 1.749 179.322 177.584 -0.018 0.000 1.161 109 A CA 0.911 52.953 52.037 0.009 0.000 0.782 109 A CB -0.155 18.884 19.000 0.065 0.000 0.816 109 A HN 0.351 nan 8.150 nan 0.000 0.477 110 G N -2.091 106.681 108.800 -0.047 0.000 2.176 110 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.232 110 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.232 110 G C -0.008 174.856 174.900 -0.060 0.000 0.986 110 G CA 0.147 45.222 45.100 -0.042 0.000 0.643 110 G HN 0.336 nan 8.290 nan 0.000 0.522 111 L N 0.586 121.746 121.223 -0.104 0.000 2.466 111 L HA 0.600 4.939 4.340 -0.001 0.000 0.257 111 L C 1.183 177.993 176.870 -0.101 0.000 1.189 111 L CA -0.540 54.234 54.840 -0.111 0.000 0.813 111 L CB 0.962 42.905 42.059 -0.193 0.000 1.118 111 L HN -0.029 nan 8.230 nan 0.000 0.471 112 V N 0.747 120.611 119.914 -0.083 0.000 2.498 112 V HA 0.516 4.636 4.120 -0.001 0.000 0.279 112 V C 0.650 176.702 176.094 -0.070 0.000 1.048 112 V CA -0.363 61.891 62.300 -0.077 0.000 0.967 112 V CB 0.886 32.655 31.823 -0.089 0.000 0.988 112 V HN 0.828 nan 8.190 nan 0.000 0.473 113 G N 3.534 112.300 108.800 -0.057 0.000 2.371 113 G HA2 0.594 4.554 3.960 -0.001 0.000 0.326 113 G HA3 0.594 4.554 3.960 -0.001 0.000 0.326 113 G C -1.158 173.754 174.900 0.020 0.000 1.127 113 G CA -0.392 44.690 45.100 -0.030 0.000 0.885 113 G HN 0.558 nan 8.290 nan 0.000 0.477 114 V N 2.657 122.612 119.914 0.069 0.000 2.443 114 V HA 0.218 4.338 4.120 -0.001 0.000 0.293 114 V C -1.115 175.098 176.094 0.198 0.000 1.021 114 V CA -0.942 61.424 62.300 0.111 0.000 0.848 114 V CB 1.341 33.225 31.823 0.102 0.000 0.998 114 V HN 0.726 nan 8.190 nan 0.000 0.424 115 Y N 5.553 125.890 120.300 0.063 0.000 2.359 115 Y HA 0.414 4.960 4.550 -0.007 0.000 0.334 115 Y C -0.734 175.242 175.900 0.125 0.000 1.058 115 Y CA -1.070 57.081 58.100 0.086 0.000 1.244 115 Y CB 0.638 39.124 38.460 0.043 0.000 1.187 115 Y HN 0.653 nan 8.280 nan 0.000 0.510 116 Y N 7.278 127.352 120.300 -0.377 0.000 2.504 116 Y HA 0.243 4.798 4.550 0.008 0.000 0.339 116 Y C 0.789 176.363 175.900 -0.543 0.000 0.974 116 Y CA 0.089 58.000 58.100 -0.315 0.000 1.232 116 Y CB 0.792 39.215 38.460 -0.061 0.000 1.108 116 Y HN 0.866 nan 8.280 nan 0.000 0.509 117 Q N 3.318 122.640 119.800 -0.797 0.000 2.422 117 Q HA 0.164 4.504 4.340 -0.001 0.000 0.255 117 Q C -0.789 174.906 176.000 -0.508 0.000 0.864 117 Q CA 0.145 55.608 55.803 -0.566 0.000 0.968 117 Q CB 0.703 29.182 28.738 -0.431 0.000 1.130 117 Q HN 0.805 nan 8.270 nan 0.000 0.556 118 Q N -1.910 117.511 119.800 -0.632 0.000 2.340 118 Q HA 0.216 4.555 4.340 -0.001 0.000 0.276 118 Q C -0.373 175.322 176.000 -0.509 0.000 1.048 118 Q CA -0.592 54.938 55.803 -0.456 0.000 0.832 118 Q CB 0.496 29.117 28.738 -0.196 0.000 1.373 118 Q HN 0.039 nan 8.270 nan 0.000 0.409 119 F N 2.234 121.964 119.950 -0.367 0.000 2.126 119 F HA -0.225 4.300 4.527 -0.003 0.000 0.299 119 F C 1.195 176.897 175.800 -0.164 0.000 1.096 119 F CA 2.277 60.172 58.000 -0.175 0.000 1.255 119 F CB 0.192 39.179 39.000 -0.022 0.000 0.997 119 F HN 0.770 nan 8.300 nan 0.000 0.479 120 D N -0.290 120.143 120.400 0.056 0.000 2.144 120 D HA -0.179 4.461 4.640 -0.001 0.000 0.199 120 D C 2.387 178.625 176.300 -0.103 0.000 0.984 120 D CA 1.030 55.042 54.000 0.021 0.000 0.834 120 D CB -0.366 40.455 40.800 0.035 0.000 0.955 120 D HN 0.328 nan 8.370 nan 0.000 0.465 121 R N 0.329 120.739 120.500 -0.150 0.000 2.055 121 R HA 0.029 4.369 4.340 -0.001 0.000 0.226 121 R C 2.176 178.365 176.300 -0.184 0.000 1.135 121 R CA 1.089 57.103 56.100 -0.143 0.000 0.959 121 R CB -0.096 30.125 30.300 -0.132 0.000 0.854 121 R HN 0.070 nan 8.270 nan 0.000 0.431 122 A N 0.398 123.057 122.820 -0.270 0.000 1.933 122 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 122 A C 2.170 179.567 177.584 -0.311 0.000 1.175 122 A CA 1.541 53.441 52.037 -0.229 0.000 0.628 122 A CB -0.782 18.152 19.000 -0.110 0.000 0.814 122 A HN 0.293 nan 8.150 nan 0.000 0.444 123 V N -0.218 119.371 119.914 -0.543 0.000 2.490 123 V HA -0.183 3.937 4.120 -0.001 0.000 0.250 123 V C 2.381 178.328 176.094 -0.244 0.000 1.061 123 V CA 2.234 64.195 62.300 -0.566 0.000 1.064 123 V CB -0.350 31.041 31.823 -0.721 0.000 0.670 123 V HN 0.336 nan 8.190 nan 0.000 0.461 124 V N 0.196 120.014 119.914 -0.160 0.000 2.343 124 V HA -0.250 3.870 4.120 -0.001 0.000 0.247 124 V C 2.454 178.507 176.094 -0.069 0.000 1.051 124 V CA 2.499 64.753 62.300 -0.076 0.000 1.036 124 V CB -0.692 31.098 31.823 -0.055 0.000 0.654 124 V HN 0.650 nan 8.190 nan 0.000 0.451 125 E N -0.073 120.078 120.200 -0.082 0.000 2.047 125 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 125 E C 2.196 178.759 176.600 -0.061 0.000 0.987 125 E CA 1.513 57.875 56.400 -0.063 0.000 0.799 125 E CB -0.206 29.465 29.700 -0.048 0.000 0.752 125 E HN 0.555 nan 8.360 nan 0.000 0.449 126 I N 0.809 121.346 120.570 -0.055 0.000 2.179 126 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 126 I C 2.437 178.604 176.117 0.082 0.000 1.088 126 I CA 0.818 62.140 61.300 0.037 0.000 1.357 126 I CB -0.288 37.704 38.000 -0.013 0.000 1.051 126 I HN -0.028 nan 8.210 nan 0.000 0.409 127 V N 1.136 121.040 119.914 -0.017 0.000 2.343 127 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 127 V C 2.554 178.675 176.094 0.044 0.000 1.051 127 V CA 2.249 64.564 62.300 0.024 0.000 1.036 127 V CB -1.344 30.506 31.823 0.043 0.000 0.654 127 V HN 0.596 nan 8.190 nan 0.000 0.451 128 G N -0.609 108.188 108.800 -0.005 0.000 2.408 128 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.217 128 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.217 128 G C 1.590 176.442 174.900 -0.079 0.000 1.150 128 G CA 0.689 45.772 45.100 -0.027 0.000 0.776 128 G HN 0.464 nan 8.290 nan 0.000 0.542 129 L N -1.011 120.114 121.223 -0.164 0.000 2.093 129 L HA 0.083 4.423 4.340 -0.001 0.000 0.208 129 L C 2.182 178.757 176.870 -0.491 0.000 1.085 129 L CA 0.779 55.395 54.840 -0.373 0.000 0.755 129 L CB -0.169 41.556 42.059 -0.556 0.000 0.904 129 L HN 0.157 nan 8.230 nan 0.000 0.435 130 F N -0.833 119.105 119.950 -0.021 0.000 2.721 130 F HA 0.308 4.834 4.527 -0.001 0.000 0.301 130 F C 1.664 177.463 175.800 -0.002 0.000 1.096 130 F CA 0.287 58.279 58.000 -0.013 0.000 1.308 130 F CB -0.027 38.959 39.000 -0.024 0.000 1.086 130 F HN 0.064 nan 8.300 nan 0.000 0.587 131 G N 1.688 110.562 108.800 0.122 0.000 2.221 131 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.265 131 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.265 131 G C 0.075 175.046 174.900 0.118 0.000 1.041 131 G CA -0.159 44.998 45.100 0.095 0.000 0.807 131 G HN 0.277 nan 8.290 nan 0.000 0.502 132 L N -0.295 121.015 121.223 0.143 0.000 2.397 132 L HA 0.455 4.795 4.340 -0.001 0.000 0.271 132 L C 0.878 177.866 176.870 0.198 0.000 1.148 132 L CA -0.312 54.626 54.840 0.164 0.000 0.825 132 L CB 0.656 42.795 42.059 0.134 0.000 1.117 132 L HN 0.220 nan 8.230 nan 0.000 0.456 133 E N 1.141 121.457 120.200 0.193 0.000 2.242 133 E HA 0.653 5.003 4.350 -0.001 0.000 0.275 133 E C -0.004 176.679 176.600 0.138 0.000 1.002 133 E CA -0.320 56.164 56.400 0.140 0.000 0.841 133 E CB 1.928 31.674 29.700 0.077 0.000 1.109 133 E HN 0.791 nan 8.360 nan 0.000 0.394 134 G N 0.885 109.689 108.800 0.007 0.000 2.497 134 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.686 134 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.686 134 G C -1.112 173.598 174.900 -0.317 0.000 1.288 134 G CA -0.906 44.037 45.100 -0.263 0.000 0.899 134 G HN 0.353 nan 8.290 nan 0.000 0.608 135 E N -0.642 119.274 120.200 -0.473 0.000 2.187 135 E HA 0.782 5.132 4.350 -0.001 0.000 0.268 135 E C -0.623 175.692 176.600 -0.474 0.000 0.896 135 E CA -0.553 55.682 56.400 -0.275 0.000 0.766 135 E CB 1.726 31.359 29.700 -0.111 0.000 1.142 135 E HN 0.553 nan 8.360 nan 0.000 0.408 136 F N 0.000 119.982 119.950 0.053 0.000 2.286 136 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 136 F CA 0.000 58.048 58.000 0.080 0.000 1.383 136 F CB 0.000 39.078 39.000 0.130 0.000 1.145 136 F HN 0.000 nan 8.300 nan 0.000 0.574