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 3by5_1_A DATA FIRST_RESID 8 DATA SEQUENCE VTVAGIGCRK GAASDAIIAA VRAAERAFGV TVDYLATAPL KADEAGLAEA DATA SEQUENCE AKGLSLSLEI VAQERLEAVA AETXTFSQAS LDHSGSPSVS EAAALAAAGA DATA SEQUENCE GARLVAPRLV VGDVTVAIAX TSD 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.098 176.094 0.007 0.000 1.182 8 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 8 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 9 T N 4.018 118.591 114.554 0.032 0.000 2.812 9 T HA 0.788 5.138 4.350 0.000 0.000 0.282 9 T C -1.091 173.659 174.700 0.084 0.000 0.990 9 T CA -0.417 61.711 62.100 0.046 0.000 0.960 9 T CB 1.454 70.347 68.868 0.042 0.000 0.948 9 T HN 0.521 nan 8.240 nan 0.000 0.438 10 V N 4.143 124.110 119.914 0.088 0.000 2.459 10 V HA 0.798 4.918 4.120 0.000 0.000 0.295 10 V C 0.456 176.604 176.094 0.090 0.000 1.029 10 V CA -0.971 61.412 62.300 0.138 0.000 0.874 10 V CB 1.382 33.304 31.823 0.165 0.000 0.985 10 V HN 1.159 nan 8.190 nan 0.000 0.438 11 A N 3.553 126.420 122.820 0.080 0.000 2.258 11 A HA 0.738 5.059 4.320 0.000 0.000 0.316 11 A C 0.495 178.101 177.584 0.038 0.000 1.279 11 A CA -0.155 51.914 52.037 0.053 0.000 0.876 11 A CB 0.596 19.626 19.000 0.050 0.000 1.170 11 A HN 1.051 nan 8.150 nan 0.000 0.520 12 G N 2.309 111.130 108.800 0.036 0.000 2.355 12 G HA2 0.503 4.463 3.960 0.000 0.000 0.276 12 G HA3 0.503 4.463 3.960 0.000 0.000 0.276 12 G C -0.257 174.655 174.900 0.019 0.000 1.198 12 G CA -0.235 44.881 45.100 0.026 0.000 0.876 12 G HN 0.553 nan 8.290 nan 0.000 0.478 13 I N 2.033 122.608 120.570 0.008 0.000 2.378 13 I HA 0.520 4.691 4.170 0.000 0.000 0.291 13 I C 0.622 176.741 176.117 0.004 0.000 0.992 13 I CA -0.707 60.596 61.300 0.005 0.000 1.154 13 I CB 1.139 39.137 38.000 -0.005 0.000 1.315 13 I HN 0.511 nan 8.210 nan 0.000 0.448 14 G N 4.959 113.762 108.800 0.006 0.000 2.542 14 G HA2 0.714 4.674 3.960 0.000 0.000 0.311 14 G HA3 0.714 4.674 3.960 0.000 0.000 0.311 14 G C -0.881 174.020 174.900 0.003 0.000 1.298 14 G CA -0.473 44.629 45.100 0.004 0.000 0.973 14 G HN 0.861 nan 8.290 nan 0.000 0.487 15 C N 0.335 119.635 119.300 0.001 0.000 3.288 15 C HA 0.801 5.262 4.460 0.000 0.000 0.318 15 C C -0.222 174.768 174.990 -0.001 0.000 1.356 15 C CA -1.473 57.545 59.018 -0.000 0.000 1.359 15 C CB 1.632 29.371 27.740 -0.002 0.000 1.688 15 C HN 0.744 nan 8.230 nan 0.000 0.467 16 R N 1.044 121.544 120.500 -0.001 0.000 2.582 16 R HA 0.282 4.623 4.340 0.000 0.000 0.271 16 R C -0.046 176.253 176.300 -0.002 0.000 1.078 16 R CA 0.022 56.121 56.100 -0.002 0.000 1.127 16 R CB 0.561 30.860 30.300 -0.002 0.000 1.038 16 R HN 0.828 nan 8.270 nan 0.000 0.500 17 K N 0.943 121.342 120.400 -0.002 0.000 2.437 17 K HA 0.038 4.359 4.320 0.000 0.000 0.277 17 K C 0.409 177.007 176.600 -0.003 0.000 1.073 17 K CA 1.240 57.525 56.287 -0.002 0.000 1.105 17 K CB 0.078 32.577 32.500 -0.002 0.000 0.881 17 K HN 0.852 nan 8.250 nan 0.000 0.475 18 G N 1.550 110.348 108.800 -0.003 0.000 2.963 18 G HA2 0.027 3.988 3.960 0.000 0.000 0.262 18 G HA3 0.027 3.988 3.960 0.000 0.000 0.262 18 G C -0.556 174.342 174.900 -0.004 0.000 1.043 18 G CA -0.395 44.703 45.100 -0.003 0.000 1.223 18 G HN 0.759 nan 8.290 nan 0.000 0.574 19 A N 0.755 123.573 122.820 -0.004 0.000 2.356 19 A HA 1.063 5.383 4.320 0.000 0.000 0.310 19 A C 0.548 178.129 177.584 -0.005 0.000 1.075 19 A CA 0.425 52.459 52.037 -0.004 0.000 0.746 19 A CB 1.407 20.404 19.000 -0.004 0.000 1.221 19 A HN 2.369 nan 8.150 nan 0.000 0.443 20 A N 1.549 124.366 122.820 -0.005 0.000 2.445 20 A HA 0.472 4.793 4.320 0.000 0.000 0.242 20 A C 1.554 179.135 177.584 -0.006 0.000 1.075 20 A CA 0.342 52.376 52.037 -0.005 0.000 0.777 20 A CB -0.018 18.979 19.000 -0.005 0.000 1.013 20 A HN 2.012 nan 8.150 nan 0.000 0.493 21 S N 0.942 116.638 115.700 -0.007 0.000 2.383 21 S HA -0.245 4.226 4.470 0.000 0.000 0.229 21 S C 1.049 175.645 174.600 -0.007 0.000 1.030 21 S CA 1.796 59.991 58.200 -0.008 0.000 1.002 21 S CB -0.803 62.392 63.200 -0.008 0.000 0.829 21 S HN 0.851 nan 8.310 nan 0.000 0.467 22 D N 2.305 122.701 120.400 -0.006 0.000 2.264 22 D HA 0.149 4.789 4.640 0.000 0.000 0.208 22 D C 1.876 178.172 176.300 -0.006 0.000 0.966 22 D CA 0.898 54.894 54.000 -0.006 0.000 0.864 22 D CB -0.352 40.444 40.800 -0.006 0.000 0.933 22 D HN 0.575 nan 8.370 nan 0.000 0.499 23 A N 1.043 123.860 122.820 -0.006 0.000 1.897 23 A HA -0.048 4.273 4.320 0.000 0.000 0.215 23 A C 2.195 179.777 177.584 -0.004 0.000 1.181 23 A CA 0.859 52.893 52.037 -0.005 0.000 0.620 23 A CB -0.489 18.508 19.000 -0.005 0.000 0.821 23 A HN 0.201 nan 8.150 nan 0.000 0.443 24 I N 0.086 120.654 120.570 -0.004 0.000 2.179 24 I HA -0.232 3.938 4.170 0.000 0.000 0.242 24 I C 2.421 178.536 176.117 -0.003 0.000 1.088 24 I CA 1.336 62.634 61.300 -0.004 0.000 1.357 24 I CB -1.363 36.632 38.000 -0.007 0.000 1.051 24 I HN 0.281 nan 8.210 nan 0.000 0.409 25 I N 1.369 121.936 120.570 -0.005 0.000 2.179 25 I HA -0.278 3.892 4.170 0.000 0.000 0.242 25 I C 2.873 178.988 176.117 -0.003 0.000 1.088 25 I CA 1.492 62.789 61.300 -0.004 0.000 1.357 25 I CB -0.459 37.537 38.000 -0.005 0.000 1.051 25 I HN 0.148 nan 8.210 nan 0.000 0.409 26 A N 0.744 123.560 122.820 -0.005 0.000 1.908 26 A HA -0.234 4.087 4.320 0.000 0.000 0.218 26 A C 2.529 180.108 177.584 -0.008 0.000 1.181 26 A CA 2.107 54.139 52.037 -0.008 0.000 0.627 26 A CB -0.931 18.064 19.000 -0.009 0.000 0.818 26 A HN 0.460 nan 8.150 nan 0.000 0.445 27 A N -0.796 122.022 122.820 -0.003 0.000 1.933 27 A HA 0.037 4.357 4.320 0.000 0.000 0.218 27 A C 2.226 179.817 177.584 0.012 0.000 1.175 27 A CA 1.790 53.829 52.037 0.002 0.000 0.628 27 A CB -0.770 18.234 19.000 0.008 0.000 0.814 27 A HN 0.395 nan 8.150 nan 0.000 0.444 28 V N -0.159 119.763 119.914 0.013 0.000 2.323 28 V HA -0.192 3.928 4.120 0.000 0.000 0.244 28 V C 2.574 178.680 176.094 0.020 0.000 1.041 28 V CA 1.953 64.268 62.300 0.024 0.000 1.025 28 V CB -0.758 31.076 31.823 0.018 0.000 0.656 28 V HN 0.496 nan 8.190 nan 0.000 0.451 29 R N 0.128 120.632 120.500 0.006 0.000 2.115 29 R HA -0.054 4.286 4.340 0.000 0.000 0.230 29 R C 2.366 178.655 176.300 -0.017 0.000 1.111 29 R CA 1.304 57.404 56.100 -0.001 0.000 0.976 29 R CB -0.472 29.826 30.300 -0.005 0.000 0.870 29 R HN 0.537 nan 8.270 nan 0.000 0.445 30 A N 1.217 124.020 122.820 -0.028 0.000 1.930 30 A HA -0.040 4.280 4.320 0.000 0.000 0.217 30 A C 2.354 179.874 177.584 -0.106 0.000 1.175 30 A CA 1.442 53.441 52.037 -0.063 0.000 0.627 30 A CB -0.424 18.540 19.000 -0.060 0.000 0.815 30 A HN 0.355 nan 8.150 nan 0.000 0.443 31 A N -0.024 122.768 122.820 -0.048 0.000 1.902 31 A HA -0.184 4.136 4.320 0.000 0.000 0.217 31 A C 1.914 179.522 177.584 0.041 0.000 1.181 31 A CA 1.673 53.712 52.037 0.002 0.000 0.623 31 A CB -0.547 18.548 19.000 0.157 0.000 0.818 31 A HN 0.628 nan 8.150 nan 0.000 0.443 32 E N -0.552 119.675 120.200 0.045 0.000 2.058 32 E HA -0.207 4.144 4.350 0.000 0.000 0.194 32 E C 2.390 178.998 176.600 0.013 0.000 0.997 32 E CA 1.286 57.719 56.400 0.055 0.000 0.801 32 E CB -0.182 29.541 29.700 0.038 0.000 0.746 32 E HN 0.532 nan 8.360 nan 0.000 0.450 33 R N 0.222 120.699 120.500 -0.039 0.000 2.075 33 R HA -0.045 4.295 4.340 0.000 0.000 0.232 33 R C 2.363 178.591 176.300 -0.119 0.000 1.126 33 R CA 1.046 57.110 56.100 -0.061 0.000 0.963 33 R CB -0.260 30.003 30.300 -0.063 0.000 0.858 33 R HN 0.095 nan 8.270 nan 0.000 0.435 34 A N 0.168 122.832 122.820 -0.260 0.000 2.015 34 A HA -0.100 4.221 4.320 0.000 0.000 0.219 34 A C 1.297 178.601 177.584 -0.466 0.000 1.163 34 A CA 1.204 52.956 52.037 -0.474 0.000 0.646 34 A CB -0.139 18.371 19.000 -0.817 0.000 0.806 34 A HN 0.231 nan 8.150 nan 0.000 0.448 35 F N -1.705 118.249 119.950 0.006 0.000 2.728 35 F HA 0.390 4.918 4.527 0.000 0.000 0.314 35 F C 1.629 177.434 175.800 0.009 0.000 1.094 35 F CA -0.223 57.782 58.000 0.008 0.000 1.217 35 F CB -0.079 38.927 39.000 0.010 0.000 1.056 35 F HN 0.287 nan 8.300 nan 0.000 0.577 36 G N 1.773 110.657 108.800 0.139 0.000 2.225 36 G HA2 -0.104 3.856 3.960 0.000 0.000 0.264 36 G HA3 -0.104 3.856 3.960 0.000 0.000 0.264 36 G C -0.116 174.839 174.900 0.093 0.000 1.060 36 G CA 0.223 45.377 45.100 0.090 0.000 0.833 36 G HN 0.548 nan 8.290 nan 0.000 0.498 37 V N -3.711 116.268 119.914 0.109 0.000 3.113 37 V HA 1.018 5.139 4.120 0.000 0.000 0.316 37 V C 0.090 176.226 176.094 0.069 0.000 1.125 37 V CA -0.371 61.983 62.300 0.090 0.000 1.026 37 V CB 2.234 34.122 31.823 0.108 0.000 1.080 37 V HN 0.702 nan 8.190 nan 0.000 0.444 38 T N 0.815 115.404 114.554 0.058 0.000 2.906 38 T HA 0.519 4.869 4.350 0.000 0.000 0.302 38 T C -0.500 174.232 174.700 0.054 0.000 1.002 38 T CA -0.385 61.745 62.100 0.049 0.000 0.988 38 T CB 1.067 69.957 68.868 0.038 0.000 0.972 38 T HN 0.718 nan 8.240 nan 0.000 0.447 39 V N 3.839 123.788 119.914 0.058 0.000 2.521 39 V HA 0.156 4.276 4.120 0.000 0.000 0.286 39 V C 0.741 176.876 176.094 0.068 0.000 1.034 39 V CA 0.066 62.405 62.300 0.065 0.000 1.045 39 V CB 0.412 32.271 31.823 0.059 0.000 0.974 39 V HN 1.035 nan 8.190 nan 0.000 0.480 40 D N 2.055 122.511 120.400 0.093 0.000 2.469 40 D HA 0.184 4.824 4.640 0.000 0.000 0.213 40 D C -0.367 176.056 176.300 0.205 0.000 1.135 40 D CA -0.092 53.975 54.000 0.111 0.000 0.834 40 D CB 0.244 41.096 40.800 0.086 0.000 1.009 40 D HN 0.462 nan 8.370 nan 0.000 0.507 41 Y N 0.058 120.366 120.300 0.013 0.000 2.480 41 Y HA 0.377 4.927 4.550 0.000 0.000 0.329 41 Y C -1.835 174.073 175.900 0.013 0.000 1.127 41 Y CA -1.063 57.043 58.100 0.011 0.000 1.037 41 Y CB 1.317 39.782 38.460 0.009 0.000 1.320 41 Y HN -0.183 nan 8.280 nan 0.000 0.446 42 L N 4.804 125.810 121.223 -0.363 0.000 2.334 42 L HA 0.988 5.328 4.340 0.000 0.000 0.272 42 L C -0.509 176.195 176.870 -0.278 0.000 1.020 42 L CA -0.940 53.766 54.840 -0.225 0.000 0.812 42 L CB 1.811 43.766 42.059 -0.174 0.000 1.264 42 L HN 0.761 nan 8.230 nan 0.000 0.439 43 A N 1.036 123.798 122.820 -0.097 0.000 2.572 43 A HA 0.807 5.128 4.320 0.000 0.000 0.295 43 A C -0.875 176.697 177.584 -0.020 0.000 1.072 43 A CA -0.421 51.591 52.037 -0.042 0.000 0.691 43 A CB 2.291 21.321 19.000 0.051 0.000 1.291 43 A HN 0.560 nan 8.150 nan 0.000 0.404 44 T N -0.647 113.900 114.554 -0.011 0.000 2.821 44 T HA 0.695 5.045 4.350 0.000 0.000 0.306 44 T C -0.283 174.420 174.700 0.004 0.000 1.313 44 T CA 0.370 62.467 62.100 -0.005 0.000 1.012 44 T CB 1.389 70.248 68.868 -0.015 0.000 1.298 44 T HN 2.011 nan 8.240 nan 0.000 0.502 45 A N 2.305 125.128 122.820 0.005 0.000 2.272 45 A HA 0.756 5.076 4.320 0.000 0.000 0.275 45 A C -2.490 175.096 177.584 0.004 0.000 1.096 45 A CA -1.484 50.558 52.037 0.007 0.000 0.822 45 A CB -0.499 18.506 19.000 0.007 0.000 1.088 45 A HN 0.630 nan 8.150 nan 0.000 0.495 46 P HA 0.183 nan 4.420 nan 0.000 0.258 46 P C -0.895 176.405 177.300 0.001 0.000 1.187 46 P CA 0.310 63.412 63.100 0.003 0.000 0.767 46 P CB -0.264 31.439 31.700 0.004 0.000 0.770 47 L N 2.671 123.893 121.223 -0.001 0.000 2.418 47 L HA 0.424 4.764 4.340 0.000 0.000 0.265 47 L C 1.178 178.047 176.870 -0.002 0.000 1.143 47 L CA 0.241 55.080 54.840 -0.003 0.000 0.809 47 L CB 0.109 42.165 42.059 -0.005 0.000 1.124 47 L HN 0.215 nan 8.230 nan 0.000 0.456 48 K N 0.985 121.384 120.400 -0.002 0.000 3.216 48 K HA 0.477 4.798 4.320 0.000 0.000 0.207 48 K C 1.565 178.164 176.600 -0.001 0.000 1.115 48 K CA 0.492 56.778 56.287 -0.001 0.000 1.370 48 K CB -0.076 32.424 32.500 -0.001 0.000 1.892 48 K HN 0.756 nan 8.250 nan 0.000 0.473 49 A N 0.605 123.423 122.820 -0.002 0.000 1.963 49 A HA 0.055 4.375 4.320 0.000 0.000 0.207 49 A C 0.166 177.748 177.584 -0.003 0.000 1.243 49 A CA 0.534 52.570 52.037 -0.002 0.000 0.728 49 A CB 0.009 19.008 19.000 -0.002 0.000 0.895 49 A HN 0.436 nan 8.150 nan 0.000 0.467 50 D N -0.567 119.831 120.400 -0.003 0.000 2.177 50 D HA 0.392 5.032 4.640 0.000 0.000 0.247 50 D C 0.650 176.947 176.300 -0.005 0.000 1.063 50 D CA 0.060 54.058 54.000 -0.004 0.000 0.867 50 D CB 0.816 41.613 40.800 -0.004 0.000 1.168 50 D HN 0.313 nan 8.370 nan 0.000 0.445 51 E N 2.441 122.637 120.200 -0.006 0.000 2.653 51 E HA 0.092 4.443 4.350 0.000 0.000 0.218 51 E C 0.669 177.263 176.600 -0.009 0.000 0.911 51 E CA -0.042 56.353 56.400 -0.007 0.000 1.355 51 E CB -0.279 29.417 29.700 -0.007 0.000 1.314 51 E HN 0.301 nan 8.360 nan 0.000 0.686 52 A N 1.703 124.518 122.820 -0.008 0.000 1.970 52 A HA 0.264 4.584 4.320 0.000 0.000 0.216 52 A C 2.289 179.867 177.584 -0.010 0.000 1.170 52 A CA 1.372 53.404 52.037 -0.009 0.000 0.645 52 A CB -0.916 18.080 19.000 -0.007 0.000 0.816 52 A HN 0.310 nan 8.150 nan 0.000 0.447 53 G N -0.000 108.794 108.800 -0.009 0.000 2.418 53 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 53 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 53 G C 1.443 176.336 174.900 -0.012 0.000 1.158 53 G CA 1.283 46.377 45.100 -0.009 0.000 0.771 53 G HN 0.433 nan 8.290 nan 0.000 0.545 54 L N 1.258 122.473 121.223 -0.014 0.000 2.109 54 L HA 0.304 4.645 4.340 0.000 0.000 0.207 54 L C 2.956 179.810 176.870 -0.025 0.000 1.086 54 L CA 1.868 56.697 54.840 -0.019 0.000 0.760 54 L CB -0.830 41.217 42.059 -0.019 0.000 0.910 54 L HN 0.229 nan 8.230 nan 0.000 0.437 55 A N -1.123 121.683 122.820 -0.023 0.000 1.929 55 A HA -0.104 4.216 4.320 0.000 0.000 0.216 55 A C 2.095 179.665 177.584 -0.023 0.000 1.176 55 A CA 1.222 53.244 52.037 -0.026 0.000 0.628 55 A CB -0.400 18.587 19.000 -0.021 0.000 0.816 55 A HN 0.469 nan 8.150 nan 0.000 0.444 56 E N -0.080 120.109 120.200 -0.017 0.000 2.208 56 E HA -0.044 4.306 4.350 0.000 0.000 0.193 56 E C 2.209 178.800 176.600 -0.015 0.000 0.988 56 E CA 1.026 57.418 56.400 -0.014 0.000 0.828 56 E CB -0.324 29.370 29.700 -0.011 0.000 0.763 56 E HN 0.583 nan 8.360 nan 0.000 0.478 57 A N 1.262 124.071 122.820 -0.017 0.000 1.930 57 A HA 0.066 4.386 4.320 0.000 0.000 0.215 57 A C 2.388 179.959 177.584 -0.022 0.000 1.176 57 A CA 1.391 53.418 52.037 -0.017 0.000 0.632 57 A CB -0.341 18.650 19.000 -0.016 0.000 0.819 57 A HN 0.235 nan 8.150 nan 0.000 0.445 58 A N 0.014 122.816 122.820 -0.031 0.000 1.933 58 A HA -0.177 4.143 4.320 0.000 0.000 0.218 58 A C 2.100 179.665 177.584 -0.031 0.000 1.175 58 A CA 2.031 54.042 52.037 -0.042 0.000 0.628 58 A CB -0.406 18.556 19.000 -0.064 0.000 0.814 58 A HN 0.546 nan 8.150 nan 0.000 0.444 59 K N -0.745 119.641 120.400 -0.023 0.000 2.057 59 K HA -0.054 4.267 4.320 0.000 0.000 0.206 59 K C 2.017 178.611 176.600 -0.011 0.000 1.050 59 K CA 1.227 57.505 56.287 -0.015 0.000 0.935 59 K CB -0.472 32.020 32.500 -0.013 0.000 0.715 59 K HN 0.371 nan 8.250 nan 0.000 0.439 60 G N 0.851 109.645 108.800 -0.011 0.000 2.408 60 G HA2 -0.180 3.781 3.960 0.000 0.000 0.217 60 G HA3 -0.180 3.781 3.960 0.000 0.000 0.217 60 G C 1.320 176.216 174.900 -0.006 0.000 1.150 60 G CA 0.537 45.632 45.100 -0.007 0.000 0.776 60 G HN 0.224 nan 8.290 nan 0.000 0.542 61 L N 1.431 122.649 121.223 -0.008 0.000 2.554 61 L HA 0.092 4.432 4.340 0.000 0.000 0.226 61 L C 1.809 178.678 176.870 -0.002 0.000 1.137 61 L CA 0.658 55.495 54.840 -0.005 0.000 0.863 61 L CB -0.129 41.926 42.059 -0.007 0.000 0.985 61 L HN 0.444 nan 8.230 nan 0.000 0.451 62 S N -0.596 115.101 115.700 -0.005 0.000 3.614 62 S HA -0.217 4.253 4.470 0.000 0.000 0.360 62 S C -0.159 174.441 174.600 0.001 0.000 1.023 62 S CA 0.554 58.754 58.200 -0.001 0.000 1.114 62 S CB -2.551 60.652 63.200 0.005 0.000 0.907 62 S HN 0.340 nan 8.310 nan 0.000 0.470 63 L N 0.509 121.723 121.223 -0.015 0.000 2.333 63 L HA 0.683 5.024 4.340 0.000 0.000 0.269 63 L C 0.725 177.554 176.870 -0.069 0.000 1.010 63 L CA -0.999 53.825 54.840 -0.026 0.000 0.818 63 L CB 1.968 44.005 42.059 -0.037 0.000 1.306 63 L HN 0.237 nan 8.230 nan 0.000 0.430 64 S N 1.395 117.036 115.700 -0.098 0.000 2.592 64 S HA 0.507 4.978 4.470 0.000 0.000 0.271 64 S C -0.580 173.780 174.600 -0.401 0.000 1.326 64 S CA -0.385 57.709 58.200 -0.175 0.000 1.024 64 S CB 1.260 64.429 63.200 -0.052 0.000 0.921 64 S HN 0.321 nan 8.310 nan 0.000 0.527 65 L N 2.248 123.289 121.223 -0.304 0.000 2.362 65 L HA 0.514 4.854 4.340 0.000 0.000 0.275 65 L C -0.491 176.235 176.870 -0.240 0.000 0.998 65 L CA -0.176 54.482 54.840 -0.304 0.000 0.820 65 L CB 1.673 43.640 42.059 -0.154 0.000 1.270 65 L HN 0.686 nan 8.230 nan 0.000 0.415 66 E N 5.037 125.097 120.200 -0.233 0.000 2.113 66 E HA 0.382 4.732 4.350 0.000 0.000 0.273 66 E C -1.102 175.489 176.600 -0.016 0.000 0.924 66 E CA -0.541 55.837 56.400 -0.036 0.000 0.764 66 E CB 0.879 30.657 29.700 0.131 0.000 1.104 66 E HN 0.646 nan 8.360 nan 0.000 0.406 67 I N 5.364 125.931 120.570 -0.005 0.000 2.269 67 I HA 0.118 4.288 4.170 0.000 0.000 0.293 67 I C -0.328 175.799 176.117 0.016 0.000 1.106 67 I CA -0.627 60.673 61.300 0.001 0.000 1.248 67 I CB 0.847 38.845 38.000 -0.004 0.000 1.444 67 I HN 0.250 nan 8.210 nan 0.000 0.497 68 V N 6.310 126.237 119.914 0.022 0.000 2.508 68 V HA 0.286 4.406 4.120 0.000 0.000 0.281 68 V C 1.030 177.136 176.094 0.020 0.000 1.041 68 V CA -0.591 61.726 62.300 0.029 0.000 1.016 68 V CB 0.953 32.797 31.823 0.035 0.000 0.984 68 V HN 0.829 nan 8.190 nan 0.000 0.478 69 A N 3.786 126.618 122.820 0.019 0.000 2.483 69 A HA 0.136 4.456 4.320 0.000 0.000 0.238 69 A C 1.231 178.823 177.584 0.013 0.000 1.070 69 A CA 0.036 52.082 52.037 0.014 0.000 0.770 69 A CB 0.105 19.113 19.000 0.014 0.000 1.008 69 A HN 0.901 nan 8.150 nan 0.000 0.497 70 Q N 0.497 120.303 119.800 0.010 0.000 2.170 70 Q HA -0.171 4.169 4.340 0.000 0.000 0.203 70 Q C 1.497 177.502 176.000 0.008 0.000 0.976 70 Q CA 2.464 58.272 55.803 0.009 0.000 0.858 70 Q CB -0.166 28.576 28.738 0.007 0.000 0.907 70 Q HN 0.881 nan 8.270 nan 0.000 0.433 71 E N -0.703 119.502 120.200 0.008 0.000 2.110 71 E HA -0.174 4.176 4.350 0.000 0.000 0.193 71 E C 1.848 178.454 176.600 0.009 0.000 0.988 71 E CA 1.231 57.636 56.400 0.008 0.000 0.804 71 E CB -0.090 29.615 29.700 0.008 0.000 0.745 71 E HN 0.155 nan 8.360 nan 0.000 0.458 72 R N 0.190 120.697 120.500 0.012 0.000 2.093 72 R HA 0.059 4.400 4.340 0.000 0.000 0.224 72 R C 1.957 178.266 176.300 0.014 0.000 1.101 72 R CA 0.838 56.946 56.100 0.014 0.000 0.979 72 R CB -0.319 29.992 30.300 0.018 0.000 0.877 72 R HN 0.169 nan 8.270 nan 0.000 0.441 73 L N 0.403 121.634 121.223 0.013 0.000 2.017 73 L HA -0.154 4.186 4.340 0.000 0.000 0.208 73 L C 2.264 179.139 176.870 0.008 0.000 1.073 73 L CA 1.351 56.199 54.840 0.013 0.000 0.745 73 L CB -0.494 41.572 42.059 0.013 0.000 0.894 73 L HN 0.246 nan 8.230 nan 0.000 0.432 74 E N 0.204 120.407 120.200 0.005 0.000 2.085 74 E HA -0.230 4.120 4.350 0.000 0.000 0.194 74 E C 2.250 178.849 176.600 -0.002 0.000 0.994 74 E CA 1.431 57.831 56.400 0.001 0.000 0.801 74 E CB -0.226 29.474 29.700 0.001 0.000 0.743 74 E HN 0.476 nan 8.360 nan 0.000 0.453 75 A N 1.015 123.837 122.820 0.002 0.000 1.883 75 A HA -0.165 4.155 4.320 0.000 0.000 0.217 75 A C 2.652 180.237 177.584 0.001 0.000 1.186 75 A CA 1.707 53.746 52.037 0.003 0.000 0.624 75 A CB -0.806 18.199 19.000 0.009 0.000 0.822 75 A HN 0.145 nan 8.150 nan 0.000 0.444 76 V N -0.216 119.700 119.914 0.003 0.000 2.295 76 V HA -0.250 3.870 4.120 0.000 0.000 0.246 76 V C 3.076 179.165 176.094 -0.008 0.000 1.049 76 V CA 2.004 64.305 62.300 0.002 0.000 1.024 76 V CB -1.209 30.620 31.823 0.009 0.000 0.648 76 V HN 0.636 nan 8.190 nan 0.000 0.447 77 A N -0.135 122.680 122.820 -0.009 0.000 1.908 77 A HA -0.150 4.171 4.320 0.000 0.000 0.218 77 A C 2.416 179.979 177.584 -0.036 0.000 1.181 77 A CA 2.203 54.230 52.037 -0.017 0.000 0.627 77 A CB -0.779 18.215 19.000 -0.009 0.000 0.818 77 A HN 0.582 nan 8.150 nan 0.000 0.445 78 A N -0.231 122.568 122.820 -0.035 0.000 1.877 78 A HA -0.173 4.147 4.320 0.000 0.000 0.216 78 A C 1.901 179.437 177.584 -0.080 0.000 1.186 78 A CA 1.721 53.725 52.037 -0.055 0.000 0.620 78 A CB -0.591 18.385 19.000 -0.041 0.000 0.822 78 A HN 0.614 nan 8.150 nan 0.000 0.443 79 E N -0.033 120.138 120.200 -0.048 0.000 2.085 79 E HA -0.099 4.251 4.350 0.000 0.000 0.194 79 E C 1.324 177.888 176.600 -0.059 0.000 0.994 79 E CA 1.287 57.664 56.400 -0.037 0.000 0.801 79 E CB -0.398 29.308 29.700 0.009 0.000 0.743 79 E HN 0.812 nan 8.360 nan 0.000 0.453 83 F N 1.527 121.466 119.950 -0.019 0.000 2.752 83 F HA 0.547 5.074 4.527 0.000 0.000 0.310 83 F C 1.560 177.348 175.800 -0.021 0.000 1.097 83 F CA -0.398 57.592 58.000 -0.018 0.000 1.238 83 F CB 0.964 39.956 39.000 -0.014 0.000 1.061 83 F HN 0.158 nan 8.300 nan 0.000 0.591 84 S N 1.043 116.803 115.700 0.101 0.000 2.596 84 S HA 0.075 4.546 4.470 0.000 0.000 0.248 84 S C 1.274 175.873 174.600 -0.001 0.000 1.162 84 S CA -0.178 58.053 58.200 0.052 0.000 1.185 84 S CB -0.290 62.935 63.200 0.042 0.000 0.833 84 S HN 0.335 nan 8.310 nan 0.000 0.472 85 Q N 0.864 120.657 119.800 -0.010 0.000 2.369 85 Q HA 0.034 4.374 4.340 0.000 0.000 0.206 85 Q C 2.056 178.031 176.000 -0.043 0.000 0.963 85 Q CA 0.911 56.687 55.803 -0.045 0.000 0.894 85 Q CB -0.217 28.494 28.738 -0.047 0.000 0.965 85 Q HN 0.655 nan 8.270 nan 0.000 0.475 86 A N 0.423 123.232 122.820 -0.019 0.000 2.209 86 A HA -0.033 4.287 4.320 0.000 0.000 0.212 86 A C 2.002 179.572 177.584 -0.024 0.000 1.158 86 A CA 0.669 52.695 52.037 -0.018 0.000 0.742 86 A CB -0.035 18.962 19.000 -0.004 0.000 0.790 86 A HN 0.157 nan 8.150 nan 0.000 0.472 87 S N -0.614 115.069 115.700 -0.028 0.000 2.461 87 S HA 0.135 4.605 4.470 0.000 0.000 0.228 87 S C 0.392 174.968 174.600 -0.039 0.000 1.005 87 S CA 0.568 58.752 58.200 -0.027 0.000 0.942 87 S CB -0.398 62.790 63.200 -0.020 0.000 0.776 87 S HN 0.549 nan 8.310 nan 0.000 0.514 88 L N 0.681 121.861 121.223 -0.071 0.000 2.342 88 L HA 0.639 4.979 4.340 0.000 0.000 0.271 88 L C -0.192 176.630 176.870 -0.081 0.000 1.008 88 L CA -0.869 53.913 54.840 -0.096 0.000 0.818 88 L CB 0.520 42.434 42.059 -0.242 0.000 1.296 88 L HN -0.149 nan 8.230 nan 0.000 0.427 89 D N -1.305 119.093 120.400 -0.002 0.000 2.395 89 D HA 0.146 4.787 4.640 0.000 0.000 0.226 89 D C 0.131 176.487 176.300 0.094 0.000 1.146 89 D CA 0.045 54.061 54.000 0.027 0.000 0.830 89 D CB -0.639 40.176 40.800 0.025 0.000 0.958 89 D HN 0.890 nan 8.370 nan 0.000 0.501 90 H N -3.457 115.601 119.070 -0.020 0.000 2.931 90 H HA 0.727 5.284 4.556 0.000 0.000 0.331 90 H C -0.897 174.423 175.328 -0.014 0.000 1.273 90 H CA -1.208 54.831 56.048 -0.015 0.000 1.171 90 H CB 0.747 30.500 29.762 -0.014 0.000 1.898 90 H HN -0.223 nan 8.280 nan 0.000 0.562 91 S N 0.426 116.144 115.700 0.029 0.000 2.537 91 S HA 0.490 4.960 4.470 0.000 0.000 0.275 91 S C 0.863 175.427 174.600 -0.060 0.000 1.272 91 S CA 0.213 58.393 58.200 -0.033 0.000 1.050 91 S CB 0.652 63.865 63.200 0.022 0.000 0.961 91 S HN 1.191 nan 8.310 nan 0.000 0.496 92 G N 2.797 111.536 108.800 -0.102 0.000 2.552 92 G HA2 -0.254 3.706 3.960 0.000 0.000 0.267 92 G HA3 -0.254 3.706 3.960 0.000 0.000 0.267 92 G C 0.194 175.035 174.900 -0.098 0.000 1.174 92 G CA 0.023 45.080 45.100 -0.073 0.000 0.955 92 G HN 1.006 nan 8.290 nan 0.000 0.546 93 S N 3.555 119.238 115.700 -0.027 0.000 2.545 93 S HA 0.634 5.104 4.470 0.000 0.000 0.275 93 S C -1.701 172.935 174.600 0.059 0.000 1.299 93 S CA -0.204 57.993 58.200 -0.005 0.000 1.048 93 S CB 1.130 64.340 63.200 0.017 0.000 0.938 93 S HN 0.657 nan 8.310 nan 0.000 0.496 94 P HA 0.199 nan 4.420 nan 0.000 0.274 94 P C -0.375 176.994 177.300 0.115 0.000 1.237 94 P CA -0.484 62.688 63.100 0.120 0.000 0.793 94 P CB 0.683 32.413 31.700 0.049 0.000 0.977 95 S N 0.297 116.069 115.700 0.120 0.000 2.624 95 S HA 0.101 4.572 4.470 0.000 0.000 0.263 95 S C 1.479 176.102 174.600 0.039 0.000 1.287 95 S CA -0.541 57.691 58.200 0.053 0.000 0.990 95 S CB -0.097 63.113 63.200 0.016 0.000 0.950 95 S HN 0.211 nan 8.310 nan 0.000 0.561 96 V N 1.828 121.756 119.914 0.024 0.000 2.332 96 V HA -0.176 3.944 4.120 0.000 0.000 0.248 96 V C 2.764 178.870 176.094 0.020 0.000 1.055 96 V CA 2.424 64.735 62.300 0.019 0.000 1.038 96 V CB -1.633 30.198 31.823 0.012 0.000 0.651 96 V HN 0.946 nan 8.190 nan 0.000 0.450 97 S N -0.481 115.230 115.700 0.019 0.000 2.383 97 S HA -0.191 4.279 4.470 0.000 0.000 0.227 97 S C 1.902 176.518 174.600 0.026 0.000 1.026 97 S CA 1.437 59.649 58.200 0.020 0.000 0.981 97 S CB -0.266 62.943 63.200 0.016 0.000 0.818 97 S HN 0.704 nan 8.310 nan 0.000 0.472 98 E N 1.504 121.724 120.200 0.033 0.000 2.047 98 E HA -0.043 4.307 4.350 0.000 0.000 0.191 98 E C 2.348 178.971 176.600 0.037 0.000 0.987 98 E CA 0.985 57.411 56.400 0.043 0.000 0.799 98 E CB -0.259 29.489 29.700 0.081 0.000 0.752 98 E HN 0.521 nan 8.360 nan 0.000 0.449 99 A N 1.183 124.024 122.820 0.035 0.000 2.015 99 A HA -0.051 4.269 4.320 0.000 0.000 0.219 99 A C 2.286 179.887 177.584 0.028 0.000 1.163 99 A CA 1.477 53.530 52.037 0.026 0.000 0.646 99 A CB -0.423 18.590 19.000 0.022 0.000 0.806 99 A HN 0.286 nan 8.150 nan 0.000 0.448 100 A N -0.110 122.728 122.820 0.030 0.000 1.897 100 A HA 0.257 4.578 4.320 0.000 0.000 0.215 100 A C 2.486 180.099 177.584 0.049 0.000 1.181 100 A CA 1.734 53.792 52.037 0.035 0.000 0.620 100 A CB -0.956 18.060 19.000 0.027 0.000 0.821 100 A HN 0.965 nan 8.150 nan 0.000 0.443 101 A N -0.292 122.556 122.820 0.046 0.000 1.933 101 A HA -0.013 4.308 4.320 0.000 0.000 0.218 101 A C 2.149 179.765 177.584 0.053 0.000 1.175 101 A CA 1.452 53.523 52.037 0.058 0.000 0.628 101 A CB -0.550 18.476 19.000 0.044 0.000 0.814 101 A HN 0.459 nan 8.150 nan 0.000 0.444 102 L N -1.057 120.187 121.223 0.036 0.000 2.156 102 L HA -0.119 4.221 4.340 0.000 0.000 0.208 102 L C 3.055 179.941 176.870 0.026 0.000 1.095 102 L CA 0.829 55.684 54.840 0.025 0.000 0.770 102 L CB -0.467 41.601 42.059 0.016 0.000 0.914 102 L HN 0.447 nan 8.230 nan 0.000 0.439 103 A N 0.098 122.938 122.820 0.033 0.000 1.898 103 A HA -0.122 4.199 4.320 0.000 0.000 0.216 103 A C 2.489 180.099 177.584 0.043 0.000 1.181 103 A CA 1.618 53.675 52.037 0.034 0.000 0.620 103 A CB -0.589 18.433 19.000 0.036 0.000 0.819 103 A HN 0.375 nan 8.150 nan 0.000 0.442 104 A N -0.375 122.491 122.820 0.076 0.000 1.968 104 A HA 0.279 4.599 4.320 0.000 0.000 0.217 104 A C 2.420 180.018 177.584 0.024 0.000 1.169 104 A CA 1.723 53.830 52.037 0.117 0.000 0.638 104 A CB -0.778 18.389 19.000 0.278 0.000 0.812 104 A HN 0.933 nan 8.150 nan 0.000 0.446 105 A N -1.293 121.542 122.820 0.024 0.000 1.898 105 A HA 0.410 4.730 4.320 0.000 0.000 0.216 105 A C 1.799 179.363 177.584 -0.033 0.000 1.181 105 A CA 1.892 53.919 52.037 -0.016 0.000 0.620 105 A CB -0.994 18.010 19.000 0.006 0.000 0.819 105 A HN 2.089 nan 8.150 nan 0.000 0.442 106 G N -2.147 106.645 108.800 -0.014 0.000 2.512 106 G HA2 0.391 4.351 3.960 0.000 0.000 0.210 106 G HA3 0.391 4.351 3.960 0.000 0.000 0.210 106 G C 0.117 175.011 174.900 -0.010 0.000 1.295 106 G CA -0.214 44.876 45.100 -0.016 0.000 0.934 106 G HN 1.660 nan 8.290 nan 0.000 0.554 107 A N -0.477 122.336 122.820 -0.011 0.000 2.264 107 A HA 0.811 5.132 4.320 0.000 0.000 0.304 107 A C 1.022 178.601 177.584 -0.009 0.000 1.100 107 A CA 0.791 52.825 52.037 -0.005 0.000 0.839 107 A CB 0.835 19.833 19.000 -0.003 0.000 1.121 107 A HN 2.422 nan 8.150 nan 0.000 0.496 108 G N 0.689 109.486 108.800 -0.005 0.000 2.588 108 G HA2 0.521 4.481 3.960 0.000 0.000 0.297 108 G HA3 0.521 4.481 3.960 0.000 0.000 0.297 108 G C 0.447 175.345 174.900 -0.005 0.000 0.874 108 G CA 0.504 45.603 45.100 -0.001 0.000 1.607 108 G HN 1.207 nan 8.290 nan 0.000 0.486 109 A N 3.666 126.483 122.820 -0.005 0.000 2.327 109 A HA 0.801 5.121 4.320 0.000 0.000 0.255 109 A C 0.813 178.394 177.584 -0.006 0.000 1.099 109 A CA -0.414 51.620 52.037 -0.006 0.000 0.801 109 A CB 0.514 19.513 19.000 -0.003 0.000 1.062 109 A HN 0.944 nan 8.150 nan 0.000 0.496 110 R N 0.276 120.771 120.500 -0.009 0.000 2.774 110 R HA 0.600 4.940 4.340 0.000 0.000 0.272 110 R C -1.903 174.386 176.300 -0.018 0.000 1.000 110 R CA -0.813 55.279 56.100 -0.013 0.000 0.906 110 R CB 0.753 31.044 30.300 -0.015 0.000 1.227 110 R HN 0.498 nan 8.270 nan 0.000 0.468 111 L N 2.371 123.581 121.223 -0.021 0.000 2.331 111 L HA 0.212 4.552 4.340 0.000 0.000 0.278 111 L C 1.430 178.267 176.870 -0.056 0.000 1.106 111 L CA -0.510 54.310 54.840 -0.032 0.000 0.824 111 L CB 1.668 43.720 42.059 -0.011 0.000 1.142 111 L HN 0.687 nan 8.230 nan 0.000 0.443 112 V N -0.294 119.565 119.914 -0.092 0.000 3.661 112 V HA 0.519 4.639 4.120 0.000 0.000 0.271 112 V C 0.571 176.541 176.094 -0.207 0.000 1.315 112 V CA 0.367 62.601 62.300 -0.110 0.000 1.072 112 V CB 0.336 32.112 31.823 -0.078 0.000 0.830 112 V HN 0.667 nan 8.190 nan 0.000 0.443 113 A N 1.328 123.948 122.820 -0.333 0.000 2.454 113 A HA 0.921 5.241 4.320 0.000 0.000 0.302 113 A C -3.005 174.312 177.584 -0.444 0.000 1.079 113 A CA -1.799 49.840 52.037 -0.663 0.000 0.731 113 A CB 1.245 19.363 19.000 -1.469 0.000 1.299 113 A HN 0.196 nan 8.150 nan 0.000 0.413 114 P HA 0.140 nan 4.420 nan 0.000 0.274 114 P C -0.501 176.749 177.300 -0.083 0.000 1.237 114 P CA -0.554 62.469 63.100 -0.128 0.000 0.793 114 P CB 0.477 32.172 31.700 -0.010 0.000 0.977 115 R N 1.549 122.020 120.500 -0.048 0.000 2.502 115 R HA 0.063 4.403 4.340 0.000 0.000 0.292 115 R C -0.810 175.527 176.300 0.061 0.000 0.998 115 R CA 0.017 56.106 56.100 -0.017 0.000 1.056 115 R CB -0.717 29.540 30.300 -0.071 0.000 0.939 115 R HN 0.429 nan 8.270 nan 0.000 0.411 116 L N 5.336 126.623 121.223 0.105 0.000 2.341 116 L HA 0.376 4.716 4.340 0.000 0.000 0.278 116 L C -1.174 175.741 176.870 0.076 0.000 1.005 116 L CA -0.585 54.344 54.840 0.147 0.000 0.818 116 L CB 2.144 44.374 42.059 0.286 0.000 1.259 116 L HN 0.297 nan 8.230 nan 0.000 0.418 117 V N 5.422 125.365 119.914 0.048 0.000 2.448 117 V HA 0.547 4.667 4.120 0.000 0.000 0.295 117 V C -0.644 175.459 176.094 0.015 0.000 1.025 117 V CA -0.708 61.607 62.300 0.025 0.000 0.859 117 V CB 1.769 33.600 31.823 0.013 0.000 0.988 117 V HN 0.461 nan 8.190 nan 0.000 0.431 118 V N 4.658 124.578 119.914 0.010 0.000 2.349 118 V HA 0.825 4.945 4.120 0.000 0.000 0.284 118 V C 0.885 176.978 176.094 -0.002 0.000 1.014 118 V CA 0.553 62.852 62.300 -0.001 0.000 0.826 118 V CB 0.352 32.172 31.823 -0.006 0.000 1.009 118 V HN 1.292 nan 8.190 nan 0.000 0.431 119 G N 5.672 114.470 108.800 -0.005 0.000 2.536 119 G HA2 -0.254 3.706 3.960 0.000 0.000 0.280 119 G HA3 -0.254 3.706 3.960 0.000 0.000 0.280 119 G C -0.033 174.866 174.900 -0.002 0.000 1.152 119 G CA 0.518 45.615 45.100 -0.004 0.000 0.970 119 G HN 1.029 nan 8.290 nan 0.000 0.549 120 D N -0.301 120.098 120.400 -0.001 0.000 2.891 120 D HA 0.481 5.121 4.640 0.000 0.000 0.312 120 D C -0.079 176.222 176.300 0.001 0.000 1.354 120 D CA -0.294 53.705 54.000 -0.000 0.000 0.838 120 D CB 0.934 41.733 40.800 -0.001 0.000 1.117 120 D HN 0.516 nan 8.370 nan 0.000 0.473 121 V N 0.599 120.515 119.914 0.003 0.000 2.409 121 V HA 0.416 4.536 4.120 0.000 0.000 0.291 121 V C 0.265 176.367 176.094 0.012 0.000 1.020 121 V CA -0.617 61.687 62.300 0.006 0.000 0.848 121 V CB 1.678 33.504 31.823 0.005 0.000 0.990 121 V HN 0.224 nan 8.190 nan 0.000 0.430 122 T N 4.663 119.225 114.554 0.013 0.000 2.806 122 T HA 0.571 4.921 4.350 0.000 0.000 0.290 122 T C -0.216 174.501 174.700 0.028 0.000 0.966 122 T CA -0.323 61.788 62.100 0.019 0.000 1.060 122 T CB 1.410 70.285 68.868 0.011 0.000 0.927 122 T HN 0.392 nan 8.240 nan 0.000 0.485 123 V N 2.228 122.170 119.914 0.046 0.000 2.483 123 V HA 0.734 4.855 4.120 0.000 0.000 0.297 123 V C -0.095 176.036 176.094 0.063 0.000 1.027 123 V CA -1.073 61.263 62.300 0.060 0.000 0.855 123 V CB 1.430 33.305 31.823 0.087 0.000 0.995 123 V HN 1.080 nan 8.190 nan 0.000 0.424 124 A N 5.805 128.648 122.820 0.039 0.000 2.303 124 A HA 0.916 5.236 4.320 0.000 0.000 0.320 124 A C -0.882 176.709 177.584 0.011 0.000 1.192 124 A CA -0.434 51.612 52.037 0.015 0.000 0.821 124 A CB 0.697 19.705 19.000 0.014 0.000 1.188 124 A HN 0.735 nan 8.150 nan 0.000 0.492 125 I N 2.194 122.746 120.570 -0.029 0.000 2.339 125 I HA 0.580 4.750 4.170 0.000 0.000 0.290 125 I C 0.648 176.744 176.117 -0.035 0.000 0.994 125 I CA 0.410 61.697 61.300 -0.022 0.000 1.191 125 I CB 1.758 39.740 38.000 -0.029 0.000 1.343 125 I HN 0.750 nan 8.210 nan 0.000 0.458 129 S N 1.195 116.887 115.700 -0.014 0.000 2.374 129 S HA -0.074 4.396 4.470 0.000 0.000 0.227 129 S C 0.882 175.475 174.600 -0.011 0.000 1.037 129 S CA 1.950 60.143 58.200 -0.011 0.000 1.024 129 S CB -0.494 62.699 63.200 -0.012 0.000 0.861 129 S HN 0.810 nan 8.310 nan 0.000 0.456 130 D N 0.000 120.391 120.400 -0.015 0.000 6.856 130 D HA 0.000 4.640 4.640 0.000 0.000 0.175 130 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 130 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 130 D HN 0.000 nan 8.370 nan 0.000 0.683