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 1gwy_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALAGTIIAGA SLTFQVLDKV LEELGKVSRK IAVGIDNESG GTWTALNAYF DATA SEQUENCE RSGTTDVILP EFVPNTKALL YSGRKDTGPV ATGAVAAFAY YMSSGNTLGV DATA SEQUENCE MFSVPFDYNW YSNWWDVKIY SGKRRADQGM YEDLYYGNPY RGDNGWHEKN DATA SEQUENCE LGYGLRMKGI MTSAGEAKMQ IKISR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 L N 0.393 121.617 121.223 0.002 0.000 2.347 2 L HA 0.395 4.730 4.340 -0.009 0.000 0.196 2 L C 1.639 178.520 176.870 0.019 0.000 1.072 2 L CA 0.976 55.821 54.840 0.008 0.000 0.817 2 L CB -0.321 41.737 42.059 -0.002 0.000 1.029 2 L HN 0.907 nan 8.230 nan 0.000 0.478 3 A N 0.279 123.104 122.820 0.009 0.000 2.520 3 A HA 0.397 4.712 4.320 -0.009 0.000 0.245 3 A C 1.187 178.810 177.584 0.065 0.000 1.072 3 A CA 0.753 52.807 52.037 0.029 0.000 0.761 3 A CB -0.293 18.692 19.000 -0.026 0.000 1.004 3 A HN 0.652 nan 8.150 nan 0.000 0.499 4 G N 1.309 110.183 108.800 0.124 0.000 2.176 4 G HA2 -0.072 3.883 3.960 -0.009 0.000 0.232 4 G HA3 -0.072 3.883 3.960 -0.009 0.000 0.232 4 G C 0.412 175.366 174.900 0.090 0.000 0.986 4 G CA 0.909 46.084 45.100 0.126 0.000 0.643 4 G HN 2.196 nan 8.290 nan 0.000 0.522 5 T N -1.252 113.348 114.554 0.077 0.000 2.910 5 T HA 0.806 5.151 4.350 -0.009 0.000 0.287 5 T C 0.124 174.860 174.700 0.061 0.000 1.050 5 T CA -0.427 61.711 62.100 0.063 0.000 1.011 5 T CB 2.470 71.366 68.868 0.046 0.000 1.195 5 T HN 1.298 nan 8.240 nan 0.000 0.540 6 I N -0.132 120.470 120.570 0.052 0.000 2.603 6 I HA 0.836 5.000 4.170 -0.009 0.000 0.300 6 I C -0.557 175.574 176.117 0.023 0.000 1.017 6 I CA -1.625 59.697 61.300 0.036 0.000 1.098 6 I CB 1.692 39.714 38.000 0.037 0.000 1.279 6 I HN 0.941 nan 8.210 nan 0.000 0.437 7 I N 1.236 121.813 120.570 0.011 0.000 3.239 7 I HA 0.866 5.031 4.170 -0.009 0.000 0.314 7 I C 0.004 176.119 176.117 -0.004 0.000 1.126 7 I CA -1.316 59.989 61.300 0.008 0.000 0.973 7 I CB 1.967 39.975 38.000 0.014 0.000 1.252 7 I HN 0.749 nan 8.210 nan 0.000 0.463 8 A N 1.517 124.335 122.820 -0.003 0.000 2.520 8 A HA 0.411 4.725 4.320 -0.009 0.000 0.245 8 A C 1.347 178.926 177.584 -0.008 0.000 1.072 8 A CA 0.438 52.469 52.037 -0.010 0.000 0.761 8 A CB -0.131 18.866 19.000 -0.006 0.000 1.004 8 A HN 1.119 nan 8.150 nan 0.000 0.499 9 G N 2.110 110.897 108.800 -0.022 0.000 2.469 9 G HA2 -0.090 3.864 3.960 -0.009 0.000 0.220 9 G HA3 -0.090 3.864 3.960 -0.009 0.000 0.220 9 G C 1.493 176.398 174.900 0.008 0.000 1.136 9 G CA 1.345 46.438 45.100 -0.012 0.000 0.759 9 G HN 1.310 nan 8.290 nan 0.000 0.562 10 A N 0.861 123.682 122.820 0.002 0.000 2.121 10 A HA 0.090 4.404 4.320 -0.009 0.000 0.218 10 A C 2.561 180.155 177.584 0.017 0.000 1.154 10 A CA 2.133 54.174 52.037 0.007 0.000 0.679 10 A CB -0.373 18.627 19.000 -0.001 0.000 0.795 10 A HN 0.748 nan 8.150 nan 0.000 0.458 11 S N -1.206 114.505 115.700 0.019 0.000 2.548 11 S HA 0.223 4.688 4.470 -0.009 0.000 0.215 11 S C 0.449 175.075 174.600 0.042 0.000 0.976 11 S CA -0.255 57.961 58.200 0.026 0.000 0.908 11 S CB -0.520 62.691 63.200 0.019 0.000 0.781 11 S HN 0.330 nan 8.310 nan 0.000 0.519 12 L N 4.211 125.465 121.223 0.052 0.000 2.500 12 L HA 0.428 4.763 4.340 -0.009 0.000 0.272 12 L C 0.094 177.034 176.870 0.116 0.000 1.149 12 L CA 0.851 55.737 54.840 0.076 0.000 0.897 12 L CB -0.013 42.096 42.059 0.083 0.000 1.178 12 L HN 0.499 nan 8.230 nan 0.000 0.473 13 T N 0.999 115.632 114.554 0.131 0.000 2.812 13 T HA 0.381 4.726 4.350 -0.009 0.000 0.294 13 T C 0.771 175.633 174.700 0.270 0.000 1.159 13 T CA -0.551 61.668 62.100 0.198 0.000 1.008 13 T CB 0.425 69.374 68.868 0.135 0.000 1.289 13 T HN 0.199 nan 8.240 nan 0.000 0.514 14 F N 0.634 120.606 119.950 0.037 0.000 2.293 14 F HA 0.084 4.606 4.527 -0.009 0.000 0.300 14 F C 2.790 178.589 175.800 -0.001 0.000 1.086 14 F CA 1.083 59.089 58.000 0.010 0.000 1.375 14 F CB -0.488 38.522 39.000 0.016 0.000 1.045 14 F HN 0.752 nan 8.300 nan 0.000 0.516 15 Q N 0.116 120.016 119.800 0.166 0.000 2.050 15 Q HA -0.154 4.181 4.340 -0.009 0.000 0.202 15 Q C 2.211 178.229 176.000 0.031 0.000 0.980 15 Q CA 1.970 57.819 55.803 0.078 0.000 0.840 15 Q CB -0.193 28.584 28.738 0.066 0.000 0.898 15 Q HN 0.248 nan 8.270 nan 0.000 0.424 16 V N 1.359 121.295 119.914 0.037 0.000 2.295 16 V HA -0.289 3.826 4.120 -0.009 0.000 0.246 16 V C 2.425 178.503 176.094 -0.027 0.000 1.049 16 V CA 1.601 63.908 62.300 0.011 0.000 1.024 16 V CB -0.552 31.286 31.823 0.025 0.000 0.648 16 V HN 0.393 nan 8.190 nan 0.000 0.447 17 L N -0.234 120.953 121.223 -0.060 0.000 2.131 17 L HA -0.185 4.149 4.340 -0.009 0.000 0.210 17 L C 2.410 179.188 176.870 -0.153 0.000 1.092 17 L CA 1.733 56.489 54.840 -0.140 0.000 0.759 17 L CB -0.618 41.278 42.059 -0.271 0.000 0.903 17 L HN 0.428 nan 8.230 nan 0.000 0.435 18 D N 0.307 120.630 120.400 -0.128 0.000 2.224 18 D HA -0.152 4.482 4.640 -0.009 0.000 0.205 18 D C 1.968 178.229 176.300 -0.065 0.000 0.965 18 D CA 0.917 54.855 54.000 -0.102 0.000 0.852 18 D CB 0.303 41.067 40.800 -0.062 0.000 0.947 18 D HN 0.303 nan 8.370 nan 0.000 0.494 19 K N 0.024 120.396 120.400 -0.046 0.000 2.217 19 K HA -0.034 4.280 4.320 -0.009 0.000 0.202 19 K C 2.107 178.681 176.600 -0.042 0.000 1.051 19 K CA 0.219 56.486 56.287 -0.033 0.000 0.952 19 K CB 0.396 32.886 32.500 -0.018 0.000 0.736 19 K HN 0.006 nan 8.250 nan 0.000 0.453 20 V N 1.690 121.570 119.914 -0.057 0.000 2.358 20 V HA -0.206 3.909 4.120 -0.009 0.000 0.246 20 V C 2.105 178.153 176.094 -0.078 0.000 1.047 20 V CA 1.433 63.695 62.300 -0.064 0.000 1.035 20 V CB -0.306 31.472 31.823 -0.075 0.000 0.658 20 V HN 0.277 nan 8.190 nan 0.000 0.452 21 L N -0.201 120.968 121.223 -0.090 0.000 2.046 21 L HA -0.205 4.130 4.340 -0.009 0.000 0.208 21 L C 2.594 179.427 176.870 -0.062 0.000 1.077 21 L CA 1.902 56.690 54.840 -0.088 0.000 0.747 21 L CB -0.537 41.464 42.059 -0.097 0.000 0.896 21 L HN 0.418 nan 8.230 nan 0.000 0.432 22 E N 0.704 120.874 120.200 -0.051 0.000 2.110 22 E HA -0.263 4.081 4.350 -0.009 0.000 0.193 22 E C 1.884 178.463 176.600 -0.035 0.000 0.988 22 E CA 1.456 57.834 56.400 -0.037 0.000 0.804 22 E CB 0.094 29.776 29.700 -0.029 0.000 0.745 22 E HN 0.649 nan 8.360 nan 0.000 0.458 23 E N 0.243 120.420 120.200 -0.038 0.000 2.409 23 E HA -0.148 4.196 4.350 -0.009 0.000 0.198 23 E C 1.924 178.499 176.600 -0.042 0.000 1.024 23 E CA 0.418 56.796 56.400 -0.036 0.000 0.861 23 E CB -0.196 29.484 29.700 -0.033 0.000 0.788 23 E HN 0.340 nan 8.360 nan 0.000 0.521 24 L N 0.679 121.872 121.223 -0.050 0.000 2.478 24 L HA 0.104 4.439 4.340 -0.009 0.000 0.223 24 L C 1.373 178.219 176.870 -0.040 0.000 1.140 24 L CA 0.475 55.283 54.840 -0.053 0.000 0.842 24 L CB -0.689 41.332 42.059 -0.063 0.000 0.953 24 L HN 0.455 nan 8.230 nan 0.000 0.452 25 G N 0.275 109.056 108.800 -0.032 0.000 2.553 25 G HA2 -0.286 3.668 3.960 -0.009 0.000 0.242 25 G HA3 -0.286 3.668 3.960 -0.009 0.000 0.242 25 G C -0.102 174.787 174.900 -0.019 0.000 1.277 25 G CA -0.463 44.623 45.100 -0.024 0.000 0.910 25 G HN 0.043 nan 8.290 nan 0.000 0.576 26 K N 0.695 121.087 120.400 -0.013 0.000 2.183 26 K HA 0.541 4.856 4.320 -0.009 0.000 0.272 26 K C -0.740 175.860 176.600 -0.001 0.000 1.113 26 K CA 0.094 56.378 56.287 -0.006 0.000 0.949 26 K CB 0.046 32.544 32.500 -0.003 0.000 1.365 26 K HN 1.180 nan 8.250 nan 0.000 0.420 27 V N 3.200 123.115 119.914 0.002 0.000 2.711 27 V HA 0.107 4.222 4.120 -0.009 0.000 0.304 27 V C 0.999 177.108 176.094 0.025 0.000 1.097 27 V CA -0.206 62.102 62.300 0.013 0.000 0.906 27 V CB 1.925 33.749 31.823 0.002 0.000 1.015 27 V HN 0.729 nan 8.190 nan 0.000 0.427 28 S N 6.101 121.830 115.700 0.048 0.000 2.469 28 S HA 0.154 4.619 4.470 -0.009 0.000 0.238 28 S C 0.756 175.385 174.600 0.047 0.000 0.998 28 S CA 0.480 58.709 58.200 0.048 0.000 0.957 28 S CB -0.057 63.183 63.200 0.067 0.000 0.764 28 S HN 0.657 nan 8.310 nan 0.000 0.514 29 R N 1.734 122.274 120.500 0.067 0.000 2.483 29 R HA 0.523 4.857 4.340 -0.009 0.000 0.303 29 R C -0.824 175.511 176.300 0.059 0.000 0.987 29 R CA -0.275 55.870 56.100 0.075 0.000 0.881 29 R CB 1.770 32.142 30.300 0.122 0.000 1.177 29 R HN 0.666 nan 8.270 nan 0.000 0.451 30 K N 1.652 122.070 120.400 0.031 0.000 2.548 30 K HA 0.615 4.930 4.320 -0.009 0.000 0.282 30 K C -1.089 175.471 176.600 -0.067 0.000 1.006 30 K CA -0.936 55.344 56.287 -0.012 0.000 0.892 30 K CB 2.407 34.885 32.500 -0.036 0.000 1.499 30 K HN 0.374 nan 8.250 nan 0.000 0.433 31 I N 0.136 120.617 120.570 -0.148 0.000 2.752 31 I HA 0.575 4.739 4.170 -0.009 0.000 0.295 31 I C -1.775 174.171 176.117 -0.286 0.000 1.219 31 I CA -0.686 60.456 61.300 -0.262 0.000 1.030 31 I CB 2.283 40.003 38.000 -0.466 0.000 1.259 31 I HN 0.958 nan 8.210 nan 0.000 0.423 32 A N 7.009 129.672 122.820 -0.262 0.000 2.303 32 A HA 0.795 5.110 4.320 -0.009 0.000 0.320 32 A C -1.399 176.061 177.584 -0.207 0.000 1.192 32 A CA -0.449 51.459 52.037 -0.215 0.000 0.821 32 A CB 1.424 20.308 19.000 -0.192 0.000 1.188 32 A HN 0.427 nan 8.150 nan 0.000 0.492 33 V N 1.366 121.213 119.914 -0.112 0.000 2.604 33 V HA 0.827 4.942 4.120 -0.009 0.000 0.305 33 V C 0.503 176.629 176.094 0.054 0.000 1.043 33 V CA -0.130 62.165 62.300 -0.009 0.000 0.888 33 V CB 2.067 33.984 31.823 0.156 0.000 0.995 33 V HN 1.239 nan 8.190 nan 0.000 0.429 34 G N 4.138 112.972 108.800 0.057 0.000 2.723 34 G HA2 0.740 4.695 3.960 -0.009 0.000 0.295 34 G HA3 0.740 4.695 3.960 -0.009 0.000 0.295 34 G C -1.249 173.726 174.900 0.126 0.000 1.464 34 G CA -0.379 44.769 45.100 0.080 0.000 1.012 34 G HN 0.582 nan 8.290 nan 0.000 0.522 35 I N 2.193 122.857 120.570 0.156 0.000 2.410 35 I HA 0.214 4.378 4.170 -0.009 0.000 0.286 35 I C -1.070 175.127 176.117 0.134 0.000 1.009 35 I CA -0.792 60.633 61.300 0.209 0.000 1.111 35 I CB 2.235 40.434 38.000 0.331 0.000 1.262 35 I HN 0.341 nan 8.210 nan 0.000 0.443 36 D N 6.003 126.477 120.400 0.124 0.000 2.339 36 D HA 0.043 4.677 4.640 -0.009 0.000 0.241 36 D C -0.162 176.125 176.300 -0.021 0.000 1.183 36 D CA -0.142 53.878 54.000 0.033 0.000 0.859 36 D CB 0.662 41.501 40.800 0.065 0.000 1.067 36 D HN 0.349 nan 8.370 nan 0.000 0.484 37 N N 3.615 122.141 118.700 -0.290 0.000 2.439 37 N HA 0.043 4.777 4.740 -0.009 0.000 0.243 37 N C -0.623 174.713 175.510 -0.290 0.000 1.088 37 N CA -0.026 52.668 53.050 -0.593 0.000 0.940 37 N CB 0.479 38.039 38.487 -1.545 0.000 1.180 37 N HN 0.262 nan 8.380 nan 0.000 0.505 38 E N 1.465 121.624 120.200 -0.070 0.000 2.869 38 E HA 0.042 4.386 4.350 -0.009 0.000 0.207 38 E C 0.642 177.270 176.600 0.046 0.000 0.986 38 E CA 0.020 56.406 56.400 -0.022 0.000 1.131 38 E CB -0.009 29.700 29.700 0.016 0.000 1.098 38 E HN 0.692 nan 8.360 nan 0.000 0.459 39 S N -0.661 115.091 115.700 0.085 0.000 2.522 39 S HA 0.098 4.563 4.470 -0.009 0.000 0.227 39 S C 1.624 176.292 174.600 0.113 0.000 0.986 39 S CA 0.799 59.109 58.200 0.184 0.000 0.929 39 S CB 0.130 63.582 63.200 0.419 0.000 0.769 39 S HN 0.336 nan 8.310 nan 0.000 0.529 40 G N -0.460 108.365 108.800 0.043 0.000 2.195 40 G HA2 0.085 4.039 3.960 -0.009 0.000 0.224 40 G HA3 0.085 4.039 3.960 -0.009 0.000 0.224 40 G C 0.289 175.202 174.900 0.022 0.000 0.990 40 G CA -0.278 44.839 45.100 0.029 0.000 0.639 40 G HN 1.386 nan 8.290 nan 0.000 0.514 41 G N -1.284 107.532 108.800 0.027 0.000 2.704 41 G HA2 0.680 4.634 3.960 -0.009 0.000 0.293 41 G HA3 0.680 4.634 3.960 -0.009 0.000 0.293 41 G C -0.413 174.474 174.900 -0.020 0.000 1.421 41 G CA 0.689 45.807 45.100 0.030 0.000 0.870 41 G HN 0.912 nan 8.290 nan 0.000 0.492 42 T N 0.011 114.565 114.554 0.000 0.000 2.856 42 T HA 0.455 4.799 4.350 -0.009 0.000 0.306 42 T C -0.650 174.193 174.700 0.238 0.000 1.062 42 T CA 0.093 62.192 62.100 -0.001 0.000 1.083 42 T CB 0.160 69.064 68.868 0.059 0.000 0.984 42 T HN 0.337 nan 8.240 nan 0.000 0.542 43 W N 1.383 122.773 121.300 0.151 0.000 2.781 43 W HA 0.516 5.171 4.660 -0.008 0.000 0.345 43 W C -0.443 176.289 176.519 0.355 0.000 1.085 43 W CA -0.957 56.519 57.345 0.218 0.000 1.198 43 W CB 0.891 30.481 29.460 0.217 0.000 1.423 43 W HN 0.496 nan 8.180 nan 0.000 0.532 44 T N 1.640 116.552 114.554 0.596 0.000 2.812 44 T HA 0.586 4.930 4.350 -0.009 0.000 0.282 44 T C 0.006 174.810 174.700 0.173 0.000 0.990 44 T CA -0.472 61.857 62.100 0.381 0.000 0.960 44 T CB 1.530 70.608 68.868 0.349 0.000 0.948 44 T HN 0.476 nan 8.240 nan 0.000 0.438 45 A N 3.067 125.802 122.820 -0.141 0.000 2.511 45 A HA 0.438 4.753 4.320 -0.009 0.000 0.242 45 A C 0.624 177.988 177.584 -0.367 0.000 1.069 45 A CA -0.120 51.503 52.037 -0.690 0.000 0.763 45 A CB 0.007 18.640 19.000 -0.612 0.000 1.001 45 A HN 0.737 nan 8.150 nan 0.000 0.498 46 L N 1.592 122.598 121.223 -0.362 0.000 2.370 46 L HA 0.317 4.652 4.340 -0.009 0.000 0.191 46 L C 0.998 177.774 176.870 -0.157 0.000 1.203 46 L CA 1.692 56.421 54.840 -0.185 0.000 0.825 46 L CB -0.501 41.483 42.059 -0.126 0.000 1.048 46 L HN 1.000 nan 8.230 nan 0.000 0.487 47 N N -1.355 117.274 118.700 -0.118 0.000 3.185 47 N HA 0.435 5.170 4.740 -0.009 0.000 0.238 47 N C -1.543 174.000 175.510 0.055 0.000 1.451 47 N CA -0.180 52.847 53.050 -0.038 0.000 0.888 47 N CB 1.622 40.108 38.487 -0.001 0.000 1.413 47 N HN 0.108 nan 8.380 nan 0.000 0.511 48 A N 0.158 123.062 122.820 0.141 0.000 2.343 48 A HA 0.595 4.910 4.320 -0.009 0.000 0.316 48 A C -1.979 175.796 177.584 0.318 0.000 1.104 48 A CA -0.626 51.574 52.037 0.272 0.000 0.768 48 A CB 0.801 20.047 19.000 0.410 0.000 1.213 48 A HN 0.653 nan 8.150 nan 0.000 0.456 49 Y N 2.549 122.917 120.300 0.112 0.000 2.345 49 Y HA 0.654 5.195 4.550 -0.014 0.000 0.331 49 Y C -1.741 174.151 175.900 -0.014 0.000 0.959 49 Y CA -1.473 56.672 58.100 0.075 0.000 1.204 49 Y CB 0.687 39.146 38.460 -0.002 0.000 1.135 49 Y HN 0.505 nan 8.280 nan 0.000 0.477 50 F N 6.551 126.146 119.950 -0.592 0.000 2.391 50 F HA 0.441 4.961 4.527 -0.012 0.000 0.359 50 F C 1.397 176.682 175.800 -0.857 0.000 1.122 50 F CA -0.322 57.347 58.000 -0.551 0.000 1.120 50 F CB 1.370 40.226 39.000 -0.240 0.000 1.142 50 F HN 0.612 nan 8.300 nan 0.000 0.483 51 R N 1.211 121.289 120.500 -0.704 0.000 2.127 51 R HA 0.075 4.410 4.340 -0.009 0.000 0.217 51 R C 0.098 176.220 176.300 -0.296 0.000 1.074 51 R CA 0.761 56.511 56.100 -0.583 0.000 0.991 51 R CB 0.276 30.140 30.300 -0.727 0.000 0.895 51 R HN 0.524 nan 8.270 nan 0.000 0.450 52 S N -0.859 114.733 115.700 -0.179 0.000 2.548 52 S HA 0.585 5.050 4.470 -0.009 0.000 0.276 52 S C -0.578 174.086 174.600 0.107 0.000 1.129 52 S CA 0.022 58.191 58.200 -0.053 0.000 0.931 52 S CB 1.631 64.794 63.200 -0.060 0.000 1.068 52 S HN 0.729 nan 8.310 nan 0.000 0.480 53 G N 2.326 111.162 108.800 0.061 0.000 2.615 53 G HA2 0.101 4.056 3.960 -0.009 0.000 0.218 53 G HA3 0.101 4.056 3.960 -0.009 0.000 0.218 53 G C -0.057 174.803 174.900 -0.067 0.000 1.339 53 G CA 0.114 45.257 45.100 0.072 0.000 0.884 53 G HN 1.509 nan 8.290 nan 0.000 0.559 54 T N -2.605 111.773 114.554 -0.294 0.000 2.648 54 T HA 0.740 5.084 4.350 -0.009 0.000 0.304 54 T C -0.731 173.427 174.700 -0.904 0.000 1.312 54 T CA 1.240 62.874 62.100 -0.777 0.000 1.023 54 T CB 1.447 70.083 68.868 -0.387 0.000 1.612 54 T HN 2.055 nan 8.240 nan 0.000 0.487 55 T N -0.223 113.864 114.554 -0.778 0.000 2.883 55 T HA 0.543 4.887 4.350 -0.009 0.000 0.301 55 T C -1.046 173.496 174.700 -0.263 0.000 1.158 55 T CA -0.499 61.319 62.100 -0.469 0.000 1.007 55 T CB 1.576 70.192 68.868 -0.420 0.000 1.186 55 T HN 0.551 nan 8.240 nan 0.000 0.499 56 D N 1.441 121.732 120.400 -0.181 0.000 2.431 56 D HA 0.228 4.862 4.640 -0.009 0.000 0.213 56 D C 0.710 176.973 176.300 -0.063 0.000 1.130 56 D CA 0.369 54.303 54.000 -0.111 0.000 0.834 56 D CB 0.862 41.606 40.800 -0.094 0.000 0.985 56 D HN 0.486 nan 8.370 nan 0.000 0.504 57 V N -2.056 117.830 119.914 -0.046 0.000 3.155 57 V HA 0.601 4.715 4.120 -0.009 0.000 0.313 57 V C -0.214 175.965 176.094 0.141 0.000 1.162 57 V CA -1.107 61.214 62.300 0.036 0.000 1.048 57 V CB 2.349 34.198 31.823 0.043 0.000 1.092 57 V HN -0.205 nan 8.190 nan 0.000 0.447 58 I N 1.443 122.098 120.570 0.141 0.000 2.437 58 I HA 0.383 4.547 4.170 -0.009 0.000 0.298 58 I C -0.102 176.099 176.117 0.140 0.000 0.984 58 I CA -0.729 60.649 61.300 0.130 0.000 1.214 58 I CB 1.697 39.727 38.000 0.049 0.000 1.365 58 I HN 0.510 nan 8.210 nan 0.000 0.469 59 L N 7.053 128.279 121.223 0.005 0.000 2.513 59 L HA 0.106 4.441 4.340 -0.009 0.000 0.272 59 L C -2.053 174.796 176.870 -0.035 0.000 1.187 59 L CA -1.377 53.343 54.840 -0.200 0.000 0.895 59 L CB -0.194 41.620 42.059 -0.409 0.000 1.147 59 L HN 0.255 nan 8.230 nan 0.000 0.483 60 P HA -0.080 nan 4.420 nan 0.000 0.260 60 P C 0.453 177.804 177.300 0.085 0.000 1.185 60 P CA 0.329 63.493 63.100 0.106 0.000 0.763 60 P CB 0.538 32.328 31.700 0.149 0.000 0.776 61 E N 3.218 123.372 120.200 -0.076 0.000 2.058 61 E HA -0.147 4.197 4.350 -0.009 0.000 0.194 61 E C -0.293 176.012 176.600 -0.492 0.000 0.997 61 E CA 1.080 57.254 56.400 -0.377 0.000 0.801 61 E CB 0.025 29.365 29.700 -0.599 0.000 0.746 61 E HN 0.397 nan 8.360 nan 0.000 0.450 62 F N -0.446 119.610 119.950 0.176 0.000 2.540 62 F HA 0.401 4.923 4.527 -0.008 0.000 0.317 62 F C -0.814 175.067 175.800 0.135 0.000 1.104 62 F CA -1.196 56.910 58.000 0.175 0.000 0.913 62 F CB 2.262 41.327 39.000 0.107 0.000 1.170 62 F HN -0.346 nan 8.300 nan 0.000 0.450 63 V N 3.748 123.839 119.914 0.294 0.000 2.320 63 V HA 0.307 4.421 4.120 -0.009 0.000 0.268 63 V C -2.459 173.562 176.094 -0.122 0.000 1.021 63 V CA -1.942 60.378 62.300 0.033 0.000 0.813 63 V CB 0.881 32.642 31.823 -0.104 0.000 1.054 63 V HN 0.477 nan 8.190 nan 0.000 0.444 64 P HA 0.023 nan 4.420 nan 0.000 0.270 64 P C 0.225 177.394 177.300 -0.218 0.000 1.223 64 P CA -0.018 63.017 63.100 -0.108 0.000 0.785 64 P CB 0.501 32.167 31.700 -0.056 0.000 0.923 65 N N 1.361 119.945 118.700 -0.193 0.000 2.395 65 N HA -0.066 4.669 4.740 -0.009 0.000 0.246 65 N C 0.511 175.929 175.510 -0.153 0.000 1.246 65 N CA 1.690 54.618 53.050 -0.203 0.000 0.879 65 N CB 0.115 38.533 38.487 -0.114 0.000 1.098 65 N HN 0.751 nan 8.380 nan 0.000 0.444 66 T N -1.377 113.085 114.554 -0.152 0.000 6.412 66 T HA -0.163 4.181 4.350 -0.009 0.000 0.279 66 T C -0.528 174.111 174.700 -0.102 0.000 2.177 66 T CA 0.943 62.983 62.100 -0.101 0.000 3.599 66 T CB -1.225 67.604 68.868 -0.064 0.000 1.259 66 T HN 0.577 nan 8.240 nan 0.000 1.146 67 K N 1.240 121.551 120.400 -0.149 0.000 2.156 67 K HA 0.914 5.228 4.320 -0.009 0.000 0.250 67 K C 0.014 176.526 176.600 -0.148 0.000 0.955 67 K CA -0.050 56.166 56.287 -0.118 0.000 0.855 67 K CB 2.057 34.497 32.500 -0.099 0.000 1.101 67 K HN 0.552 nan 8.250 nan 0.000 0.434 68 A N 2.028 124.801 122.820 -0.078 0.000 2.337 68 A HA 0.629 4.943 4.320 -0.009 0.000 0.329 68 A C -0.558 177.012 177.584 -0.024 0.000 1.146 68 A CA -0.838 51.168 52.037 -0.052 0.000 0.800 68 A CB 0.441 19.441 19.000 0.001 0.000 1.220 68 A HN 0.627 nan 8.150 nan 0.000 0.472 69 L N 0.577 121.793 121.223 -0.011 0.000 2.343 69 L HA 0.840 5.174 4.340 -0.009 0.000 0.275 69 L C -0.862 176.047 176.870 0.065 0.000 1.056 69 L CA -0.272 54.583 54.840 0.024 0.000 0.804 69 L CB 0.656 42.712 42.059 -0.004 0.000 1.203 69 L HN 0.504 nan 8.230 nan 0.000 0.440 70 L N 3.738 125.010 121.223 0.082 0.000 2.341 70 L HA 0.585 4.920 4.340 -0.009 0.000 0.278 70 L C -1.017 175.955 176.870 0.170 0.000 1.005 70 L CA -0.558 54.338 54.840 0.092 0.000 0.818 70 L CB 1.620 43.712 42.059 0.056 0.000 1.259 70 L HN 0.677 nan 8.230 nan 0.000 0.418 71 Y N 1.914 122.195 120.300 -0.033 0.000 2.644 71 Y HA 0.701 5.245 4.550 -0.010 0.000 0.338 71 Y C -0.620 175.250 175.900 -0.050 0.000 1.119 71 Y CA -0.972 57.099 58.100 -0.049 0.000 1.060 71 Y CB 2.357 40.739 38.460 -0.131 0.000 1.294 71 Y HN 0.632 nan 8.280 nan 0.000 0.472 72 S N 1.028 116.370 115.700 -0.597 0.000 2.570 72 S HA 0.948 5.413 4.470 -0.009 0.000 0.270 72 S C -0.986 173.329 174.600 -0.474 0.000 1.149 72 S CA -0.250 57.690 58.200 -0.432 0.000 0.837 72 S CB 1.674 64.726 63.200 -0.247 0.000 1.124 72 S HN 1.388 nan 8.310 nan 0.000 0.465 73 G N 0.253 108.925 108.800 -0.213 0.000 2.695 73 G HA2 0.846 4.800 3.960 -0.009 0.000 0.290 73 G HA3 0.846 4.800 3.960 -0.009 0.000 0.290 73 G C -1.459 173.456 174.900 0.024 0.000 1.410 73 G CA -1.079 44.053 45.100 0.054 0.000 0.844 73 G HN 1.103 nan 8.290 nan 0.000 0.478 74 R N -0.939 119.600 120.500 0.066 0.000 2.716 74 R HA 0.541 4.876 4.340 -0.009 0.000 0.271 74 R C -0.591 175.746 176.300 0.062 0.000 1.028 74 R CA -1.135 54.988 56.100 0.038 0.000 0.883 74 R CB 1.354 31.638 30.300 -0.026 0.000 1.250 74 R HN 0.701 nan 8.270 nan 0.000 0.465 75 K N 0.831 121.270 120.400 0.065 0.000 2.180 75 K HA 0.150 4.465 4.320 -0.009 0.000 0.251 75 K C -0.719 175.881 176.600 0.000 0.000 1.014 75 K CA -0.569 55.753 56.287 0.057 0.000 0.913 75 K CB 0.423 32.975 32.500 0.088 0.000 1.008 75 K HN 0.394 nan 8.250 nan 0.000 0.490 76 D N 1.370 121.755 120.400 -0.025 0.000 2.443 76 D HA -0.051 4.584 4.640 -0.009 0.000 0.239 76 D C -0.089 176.187 176.300 -0.039 0.000 1.136 76 D CA 0.454 54.423 54.000 -0.051 0.000 0.879 76 D CB 1.083 41.844 40.800 -0.064 0.000 1.195 76 D HN 0.546 nan 8.370 nan 0.000 0.443 77 T N 0.301 114.830 114.554 -0.042 0.000 2.913 77 T HA 0.472 4.816 4.350 -0.009 0.000 0.297 77 T C 0.481 175.162 174.700 -0.031 0.000 1.029 77 T CA 0.768 62.850 62.100 -0.029 0.000 1.104 77 T CB 0.471 69.320 68.868 -0.032 0.000 0.964 77 T HN 0.639 nan 8.240 nan 0.000 0.532 78 G N 4.509 113.297 108.800 -0.019 0.000 2.548 78 G HA2 -0.110 3.845 3.960 -0.009 0.000 0.208 78 G HA3 -0.110 3.845 3.960 -0.009 0.000 0.208 78 G C -2.306 172.575 174.900 -0.031 0.000 1.308 78 G CA -0.360 44.727 45.100 -0.022 0.000 0.924 78 G HN 0.713 nan 8.290 nan 0.000 0.540 79 P HA 0.316 nan 4.420 nan 0.000 0.262 79 P C 0.120 177.363 177.300 -0.095 0.000 1.647 79 P CA 0.838 63.908 63.100 -0.051 0.000 0.865 79 P CB -0.748 30.931 31.700 -0.035 0.000 1.834 80 V N -2.518 117.315 119.914 -0.135 0.000 2.531 80 V HA 0.764 4.879 4.120 -0.009 0.000 0.301 80 V C 0.175 176.038 176.094 -0.385 0.000 1.034 80 V CA -1.500 60.680 62.300 -0.200 0.000 0.865 80 V CB 1.687 33.423 31.823 -0.144 0.000 0.995 80 V HN 0.101 nan 8.190 nan 0.000 0.424 81 A N 4.003 126.489 122.820 -0.557 0.000 2.922 81 A HA 0.713 5.028 4.320 -0.009 0.000 0.298 81 A C 0.642 177.757 177.584 -0.782 0.000 1.588 81 A CA 0.390 51.696 52.037 -1.219 0.000 1.288 81 A CB -0.906 17.498 19.000 -0.993 0.000 1.130 81 A HN 1.453 nan 8.150 nan 0.000 0.557 82 T N -1.765 112.485 114.554 -0.507 0.000 2.841 82 T HA 0.817 5.161 4.350 -0.009 0.000 0.296 82 T C 0.283 175.034 174.700 0.085 0.000 1.166 82 T CA -0.104 61.917 62.100 -0.132 0.000 1.007 82 T CB 1.630 70.435 68.868 -0.105 0.000 1.253 82 T HN 0.771 nan 8.240 nan 0.000 0.511 83 G N -0.332 108.533 108.800 0.108 0.000 3.135 83 G HA2 0.737 4.692 3.960 -0.009 0.000 0.159 83 G HA3 0.737 4.692 3.960 -0.009 0.000 0.159 83 G C -0.933 174.060 174.900 0.155 0.000 1.244 83 G CA -0.654 44.542 45.100 0.160 0.000 0.965 83 G HN 1.286 nan 8.290 nan 0.000 0.599 84 A N -0.503 122.448 122.820 0.218 0.000 2.363 84 A HA 0.660 4.975 4.320 -0.009 0.000 0.296 84 A C -1.226 176.591 177.584 0.387 0.000 1.237 84 A CA -0.384 51.856 52.037 0.339 0.000 0.773 84 A CB 1.305 20.523 19.000 0.363 0.000 1.153 84 A HN 0.937 nan 8.150 nan 0.000 0.473 85 V N 1.342 121.355 119.914 0.165 0.000 2.577 85 V HA 0.894 5.009 4.120 -0.009 0.000 0.303 85 V C 0.137 175.921 176.094 -0.517 0.000 1.042 85 V CA 0.163 62.399 62.300 -0.107 0.000 0.872 85 V CB 1.217 32.944 31.823 -0.161 0.000 0.998 85 V HN 1.591 nan 8.190 nan 0.000 0.423 86 A N 3.572 125.840 122.820 -0.920 0.000 2.586 86 A HA 1.020 5.334 4.320 -0.009 0.000 0.290 86 A C -1.128 176.067 177.584 -0.648 0.000 1.086 86 A CA -0.139 51.322 52.037 -0.960 0.000 0.665 86 A CB 1.704 19.722 19.000 -1.636 0.000 1.279 86 A HN 1.817 nan 8.150 nan 0.000 0.423 87 A N 0.180 122.845 122.820 -0.258 0.000 2.371 87 A HA 0.918 5.233 4.320 -0.009 0.000 0.311 87 A C -0.788 176.816 177.584 0.034 0.000 1.068 87 A CA -0.406 51.577 52.037 -0.090 0.000 0.744 87 A CB 0.535 19.585 19.000 0.084 0.000 1.239 87 A HN 1.989 nan 8.150 nan 0.000 0.435 88 F N -0.150 119.806 119.950 0.009 0.000 2.629 88 F HA 0.948 5.469 4.527 -0.010 0.000 0.316 88 F C -0.205 175.622 175.800 0.044 0.000 1.081 88 F CA -1.079 56.933 58.000 0.021 0.000 0.954 88 F CB 1.588 40.603 39.000 0.025 0.000 1.337 88 F HN 0.872 nan 8.300 nan 0.000 0.474 89 A N 1.147 124.103 122.820 0.226 0.000 2.515 89 A HA 0.789 5.103 4.320 -0.009 0.000 0.298 89 A C -2.447 175.164 177.584 0.045 0.000 1.059 89 A CA -0.701 51.406 52.037 0.118 0.000 0.698 89 A CB 1.154 20.158 19.000 0.007 0.000 1.289 89 A HN 0.798 nan 8.150 nan 0.000 0.404 90 Y N -0.008 120.324 120.300 0.053 0.000 2.425 90 Y HA 0.480 5.025 4.550 -0.008 0.000 0.344 90 Y C -0.850 175.068 175.900 0.029 0.000 0.969 90 Y CA -0.260 57.871 58.100 0.051 0.000 1.052 90 Y CB 1.991 40.450 38.460 -0.002 0.000 1.215 90 Y HN 0.677 nan 8.280 nan 0.000 0.451 91 Y N 5.074 125.421 120.300 0.078 0.000 2.383 91 Y HA 0.442 4.988 4.550 -0.008 0.000 0.344 91 Y C -0.456 175.510 175.900 0.111 0.000 0.986 91 Y CA -1.279 56.848 58.100 0.046 0.000 1.175 91 Y CB 0.345 38.834 38.460 0.049 0.000 1.152 91 Y HN 0.560 nan 8.280 nan 0.000 0.511 92 M N 4.199 123.660 119.600 -0.232 0.000 2.274 92 M HA 0.149 4.623 4.480 -0.009 0.000 0.344 92 M C 1.509 177.674 176.300 -0.225 0.000 1.161 92 M CA -0.098 55.132 55.300 -0.118 0.000 1.126 92 M CB 1.417 33.905 32.600 -0.187 0.000 1.522 92 M HN 0.766 nan 8.290 nan 0.000 0.461 93 S N -0.208 115.503 115.700 0.018 0.000 2.440 93 S HA -0.149 4.315 4.470 -0.009 0.000 0.238 93 S C 1.560 176.111 174.600 -0.081 0.000 1.010 93 S CA 1.474 59.651 58.200 -0.038 0.000 0.972 93 S CB -0.766 62.469 63.200 0.057 0.000 0.774 93 S HN 0.849 nan 8.310 nan 0.000 0.501 94 S N 0.592 116.251 115.700 -0.069 0.000 2.555 94 S HA 0.374 4.839 4.470 -0.009 0.000 0.230 94 S C 1.601 176.143 174.600 -0.097 0.000 0.978 94 S CA 0.431 58.601 58.200 -0.050 0.000 0.934 94 S CB -0.761 62.430 63.200 -0.016 0.000 0.766 94 S HN 1.552 nan 8.310 nan 0.000 0.533 95 G N 0.890 109.550 108.800 -0.233 0.000 2.131 95 G HA2 -0.175 3.779 3.960 -0.009 0.000 0.223 95 G HA3 -0.175 3.779 3.960 -0.009 0.000 0.223 95 G C -0.298 174.561 174.900 -0.068 0.000 0.990 95 G CA -0.108 44.887 45.100 -0.175 0.000 0.671 95 G HN 0.528 nan 8.290 nan 0.000 0.521 96 N N -0.540 118.056 118.700 -0.173 0.000 2.405 96 N HA 0.649 5.383 4.740 -0.009 0.000 0.285 96 N C -0.806 174.674 175.510 -0.051 0.000 1.262 96 N CA -0.237 52.746 53.050 -0.112 0.000 0.773 96 N CB 1.649 39.894 38.487 -0.404 0.000 1.490 96 N HN 0.046 nan 8.380 nan 0.000 0.486 97 T N 1.047 115.623 114.554 0.038 0.000 2.829 97 T HA 0.376 4.720 4.350 -0.009 0.000 0.282 97 T C -0.149 174.559 174.700 0.013 0.000 0.990 97 T CA -0.422 61.727 62.100 0.082 0.000 1.028 97 T CB 1.073 70.026 68.868 0.141 0.000 0.951 97 T HN 0.221 nan 8.240 nan 0.000 0.460 98 L N 3.640 124.816 121.223 -0.079 0.000 2.260 98 L HA 0.665 4.999 4.340 -0.009 0.000 0.289 98 L C 0.396 177.265 176.870 -0.001 0.000 1.057 98 L CA 0.097 54.859 54.840 -0.129 0.000 0.811 98 L CB 0.244 42.060 42.059 -0.406 0.000 1.184 98 L HN 0.740 nan 8.230 nan 0.000 0.429 99 G N 4.805 113.660 108.800 0.092 0.000 2.343 99 G HA2 0.596 4.551 3.960 -0.009 0.000 0.319 99 G HA3 0.596 4.551 3.960 -0.009 0.000 0.319 99 G C -1.426 173.444 174.900 -0.051 0.000 1.126 99 G CA -0.407 44.748 45.100 0.092 0.000 0.889 99 G HN 0.493 nan 8.290 nan 0.000 0.457 100 V N 4.189 123.920 119.914 -0.305 0.000 2.588 100 V HA 0.631 4.746 4.120 -0.009 0.000 0.304 100 V C -0.188 175.698 176.094 -0.346 0.000 1.042 100 V CA -0.899 61.167 62.300 -0.390 0.000 0.877 100 V CB 1.838 33.137 31.823 -0.872 0.000 0.996 100 V HN 0.790 nan 8.190 nan 0.000 0.425 101 M N 6.696 126.280 119.600 -0.026 0.000 2.393 101 M HA 0.690 5.164 4.480 -0.009 0.000 0.299 101 M C -2.061 174.405 176.300 0.277 0.000 1.103 101 M CA -0.590 54.730 55.300 0.033 0.000 0.910 101 M CB 1.939 34.594 32.600 0.092 0.000 1.659 101 M HN 0.688 nan 8.290 nan 0.000 0.445 102 F N 1.329 121.442 119.950 0.272 0.000 2.576 102 F HA 0.811 5.334 4.527 -0.006 0.000 0.313 102 F C -1.020 174.959 175.800 0.299 0.000 1.078 102 F CA -1.061 57.130 58.000 0.318 0.000 0.921 102 F CB 1.574 40.726 39.000 0.253 0.000 1.232 102 F HN 0.533 nan 8.300 nan 0.000 0.459 103 S N 2.133 118.201 115.700 0.612 0.000 2.776 103 S HA 0.684 5.148 4.470 -0.009 0.000 0.284 103 S C -1.877 173.012 174.600 0.483 0.000 1.160 103 S CA -0.458 58.038 58.200 0.493 0.000 1.051 103 S CB 1.121 64.644 63.200 0.538 0.000 1.037 103 S HN 0.692 nan 8.310 nan 0.000 0.485 104 V N 8.064 128.224 119.914 0.410 0.000 2.289 104 V HA 0.468 4.582 4.120 -0.009 0.000 0.272 104 V C -2.018 174.237 176.094 0.269 0.000 1.026 104 V CA -1.624 60.889 62.300 0.356 0.000 0.807 104 V CB 1.102 33.093 31.823 0.281 0.000 1.044 104 V HN 0.712 nan 8.190 nan 0.000 0.443 105 P HA 0.101 nan 4.420 nan 0.000 0.272 105 P C 0.711 178.009 177.300 -0.003 0.000 1.240 105 P CA -0.261 62.914 63.100 0.126 0.000 0.791 105 P CB 1.344 33.138 31.700 0.156 0.000 0.978 106 F N 0.652 120.538 119.950 -0.107 0.000 2.113 106 F HA -0.041 4.482 4.527 -0.007 0.000 0.297 106 F C 0.657 176.321 175.800 -0.225 0.000 1.103 106 F CA 1.454 59.374 58.000 -0.132 0.000 1.248 106 F CB -0.026 38.941 39.000 -0.057 0.000 0.999 106 F HN 0.154 nan 8.300 nan 0.000 0.475 107 D N -1.651 118.714 120.400 -0.059 0.000 2.228 107 D HA 0.127 4.762 4.640 -0.009 0.000 0.247 107 D C -0.360 175.969 176.300 0.047 0.000 0.995 107 D CA -0.236 53.733 54.000 -0.051 0.000 0.903 107 D CB 1.356 42.350 40.800 0.324 0.000 1.205 107 D HN 0.075 nan 8.370 nan 0.000 0.459 108 Y N 0.232 120.633 120.300 0.168 0.000 2.453 108 Y HA 0.111 4.655 4.550 -0.009 0.000 0.247 108 Y C 1.737 177.656 175.900 0.032 0.000 1.124 108 Y CA -0.463 57.714 58.100 0.128 0.000 1.243 108 Y CB 0.021 38.510 38.460 0.048 0.000 1.213 108 Y HN 0.262 nan 8.280 nan 0.000 0.523 109 N N -0.471 118.319 118.700 0.150 0.000 2.149 109 N HA -0.192 4.542 4.740 -0.009 0.000 0.188 109 N C 0.321 175.673 175.510 -0.263 0.000 1.019 109 N CA 1.702 54.749 53.050 -0.005 0.000 0.857 109 N CB -0.225 38.356 38.487 0.156 0.000 0.997 109 N HN 0.444 nan 8.380 nan 0.000 0.426 110 W N -1.057 120.044 121.300 -0.332 0.000 2.284 110 W HA 0.317 4.973 4.660 -0.007 0.000 0.334 110 W C -0.726 175.494 176.519 -0.497 0.000 0.917 110 W CA -0.387 56.677 57.345 -0.468 0.000 1.621 110 W CB 0.083 29.156 29.460 -0.645 0.000 1.129 110 W HN -0.163 nan 8.180 nan 0.000 0.528 111 Y N -0.492 120.060 120.300 0.420 0.000 2.553 111 Y HA 0.727 5.272 4.550 -0.007 0.000 0.347 111 Y C 0.435 176.613 175.900 0.463 0.000 1.019 111 Y CA -1.975 56.399 58.100 0.456 0.000 1.032 111 Y CB 1.535 40.245 38.460 0.416 0.000 1.284 111 Y HN -0.426 nan 8.280 nan 0.000 0.466 112 S N 0.421 116.481 115.700 0.598 0.000 2.745 112 S HA 0.483 4.948 4.470 -0.009 0.000 0.306 112 S C -1.042 173.645 174.600 0.146 0.000 1.137 112 S CA -1.042 57.260 58.200 0.169 0.000 0.900 112 S CB 1.189 64.229 63.200 -0.267 0.000 1.176 112 S HN 0.551 nan 8.310 nan 0.000 0.520 113 N N 0.147 118.783 118.700 -0.107 0.000 2.524 113 N HA 0.508 5.242 4.740 -0.009 0.000 0.283 113 N C -1.391 174.014 175.510 -0.176 0.000 1.142 113 N CA 0.003 53.099 53.050 0.076 0.000 0.984 113 N CB 0.420 38.944 38.487 0.061 0.000 1.155 113 N HN 0.511 nan 8.380 nan 0.000 0.467 114 W N 0.923 122.443 121.300 0.366 0.000 3.083 114 W HA 0.629 5.285 4.660 -0.008 0.000 0.333 114 W C -0.649 176.156 176.519 0.476 0.000 1.217 114 W CA -0.668 56.871 57.345 0.323 0.000 1.170 114 W CB 1.143 30.687 29.460 0.140 0.000 1.437 114 W HN 0.385 nan 8.180 nan 0.000 0.557 115 W N 1.188 122.719 121.300 0.386 0.000 3.059 115 W HA 0.658 5.312 4.660 -0.010 0.000 0.329 115 W C -2.115 174.546 176.519 0.237 0.000 1.246 115 W CA -0.859 56.668 57.345 0.302 0.000 1.190 115 W CB 1.402 31.032 29.460 0.284 0.000 1.423 115 W HN 0.414 nan 8.180 nan 0.000 0.571 116 D N 0.002 120.552 120.400 0.250 0.000 2.694 116 D HA 0.577 5.212 4.640 -0.009 0.000 0.260 116 D C -1.938 174.455 176.300 0.155 0.000 1.250 116 D CA -0.278 53.704 54.000 -0.031 0.000 0.763 116 D CB 2.621 43.308 40.800 -0.188 0.000 1.311 116 D HN 0.236 nan 8.370 nan 0.000 0.420 117 V N 1.554 121.527 119.914 0.097 0.000 2.841 117 V HA 0.704 4.818 4.120 -0.009 0.000 0.310 117 V C -0.473 175.625 176.094 0.007 0.000 1.090 117 V CA -0.660 61.705 62.300 0.108 0.000 0.930 117 V CB 2.163 34.112 31.823 0.211 0.000 1.014 117 V HN 0.606 nan 8.190 nan 0.000 0.425 118 K N 3.313 123.687 120.400 -0.045 0.000 2.551 118 K HA 0.680 4.994 4.320 -0.009 0.000 0.269 118 K C -1.985 174.458 176.600 -0.260 0.000 0.949 118 K CA -0.640 55.533 56.287 -0.190 0.000 0.849 118 K CB 2.280 34.576 32.500 -0.341 0.000 1.411 118 K HN 0.618 nan 8.250 nan 0.000 0.432 119 I N 3.903 124.302 120.570 -0.285 0.000 2.359 119 I HA 0.324 4.488 4.170 -0.009 0.000 0.294 119 I C -1.027 174.875 176.117 -0.359 0.000 0.987 119 I CA -0.788 60.360 61.300 -0.254 0.000 1.225 119 I CB 0.897 38.769 38.000 -0.214 0.000 1.366 119 I HN 0.534 nan 8.210 nan 0.000 0.466 120 Y N 3.327 123.574 120.300 -0.089 0.000 2.409 120 Y HA 0.294 4.840 4.550 -0.007 0.000 0.339 120 Y C 0.681 176.544 175.900 -0.061 0.000 1.033 120 Y CA -0.895 57.186 58.100 -0.031 0.000 1.094 120 Y CB 1.813 40.258 38.460 -0.025 0.000 1.210 120 Y HN 0.541 nan 8.280 nan 0.000 0.456 121 S N 1.725 117.526 115.700 0.168 0.000 2.549 121 S HA 0.563 5.028 4.470 -0.009 0.000 0.283 121 S C 0.623 175.295 174.600 0.119 0.000 1.320 121 S CA 0.052 58.328 58.200 0.128 0.000 1.058 121 S CB 0.370 63.683 63.200 0.188 0.000 0.882 121 S HN 1.490 nan 8.310 nan 0.000 0.498 122 G N 1.993 110.862 108.800 0.116 0.000 2.642 122 G HA2 -0.225 3.729 3.960 -0.009 0.000 0.231 122 G HA3 -0.225 3.729 3.960 -0.009 0.000 0.231 122 G C -0.568 174.450 174.900 0.197 0.000 1.338 122 G CA -0.087 45.105 45.100 0.152 0.000 0.883 122 G HN 1.037 nan 8.290 nan 0.000 0.570 123 K N 0.536 120.968 120.400 0.054 0.000 2.268 123 K HA 0.548 4.862 4.320 -0.009 0.000 0.276 123 K C 0.159 176.679 176.600 -0.134 0.000 1.080 123 K CA -0.465 55.709 56.287 -0.190 0.000 0.910 123 K CB 0.426 32.572 32.500 -0.590 0.000 1.163 123 K HN 0.615 nan 8.250 nan 0.000 0.465 124 R N 3.890 124.335 120.500 -0.092 0.000 2.439 124 R HA 0.231 4.566 4.340 -0.009 0.000 0.310 124 R C -0.515 175.694 176.300 -0.150 0.000 0.955 124 R CA -0.868 55.151 56.100 -0.134 0.000 0.853 124 R CB 1.030 31.225 30.300 -0.176 0.000 1.171 124 R HN 0.706 nan 8.270 nan 0.000 0.449 125 R N 2.676 123.086 120.500 -0.149 0.000 2.615 125 R HA 0.486 4.821 4.340 -0.009 0.000 0.270 125 R C -0.589 175.628 176.300 -0.139 0.000 1.081 125 R CA -0.504 55.521 56.100 -0.125 0.000 1.154 125 R CB 0.787 31.024 30.300 -0.105 0.000 1.063 125 R HN 0.458 nan 8.270 nan 0.000 0.519 126 A N 1.964 124.735 122.820 -0.082 0.000 2.401 126 A HA 0.366 4.681 4.320 -0.009 0.000 0.259 126 A C -0.670 176.849 177.584 -0.108 0.000 1.103 126 A CA -0.207 51.792 52.037 -0.062 0.000 0.789 126 A CB 0.155 19.189 19.000 0.057 0.000 1.035 126 A HN 0.959 nan 8.150 nan 0.000 0.491 127 D N -0.044 120.208 120.400 -0.247 0.000 2.779 127 D HA 0.201 4.836 4.640 -0.009 0.000 0.331 127 D C 0.469 176.321 176.300 -0.746 0.000 1.331 127 D CA -0.504 53.106 54.000 -0.650 0.000 0.866 127 D CB 0.155 40.703 40.800 -0.420 0.000 1.409 127 D HN 0.223 nan 8.370 nan 0.000 0.486 128 Q N 0.189 119.405 119.800 -0.973 0.000 2.152 128 Q HA 0.004 4.338 4.340 -0.009 0.000 0.206 128 Q C 1.934 177.908 176.000 -0.044 0.000 0.985 128 Q CA 2.821 58.419 55.803 -0.341 0.000 0.863 128 Q CB -0.967 27.654 28.738 -0.194 0.000 0.904 128 Q HN 0.689 nan 8.270 nan 0.000 0.422 129 G N 0.352 109.072 108.800 -0.133 0.000 2.418 129 G HA2 -0.297 3.658 3.960 -0.009 0.000 0.217 129 G HA3 -0.297 3.658 3.960 -0.009 0.000 0.217 129 G C 1.472 176.336 174.900 -0.060 0.000 1.158 129 G CA 0.961 46.016 45.100 -0.075 0.000 0.771 129 G HN 0.470 nan 8.290 nan 0.000 0.545 130 M N -0.847 118.683 119.600 -0.116 0.000 2.175 130 M HA -0.003 4.471 4.480 -0.009 0.000 0.264 130 M C 2.380 178.690 176.300 0.017 0.000 1.063 130 M CA 1.416 56.642 55.300 -0.123 0.000 1.119 130 M CB -0.213 32.249 32.600 -0.229 0.000 1.377 130 M HN 0.336 nan 8.290 nan 0.000 0.415 131 Y N 1.354 121.642 120.300 -0.020 0.000 2.128 131 Y HA -0.260 4.284 4.550 -0.011 0.000 0.284 131 Y C 1.882 177.849 175.900 0.112 0.000 1.154 131 Y CA 2.337 60.467 58.100 0.050 0.000 1.149 131 Y CB -0.538 37.986 38.460 0.106 0.000 0.976 131 Y HN 0.347 nan 8.280 nan 0.000 0.505 132 E N -0.456 119.688 120.200 -0.093 0.000 2.110 132 E HA -0.227 4.118 4.350 -0.009 0.000 0.193 132 E C 1.764 178.385 176.600 0.034 0.000 0.988 132 E CA 1.230 57.635 56.400 0.007 0.000 0.804 132 E CB -0.242 29.555 29.700 0.161 0.000 0.745 132 E HN 0.552 nan 8.360 nan 0.000 0.458 133 D N 0.591 120.999 120.400 0.014 0.000 2.117 133 D HA -0.131 4.503 4.640 -0.009 0.000 0.197 133 D C 1.847 178.141 176.300 -0.010 0.000 0.987 133 D CA 0.955 54.978 54.000 0.039 0.000 0.829 133 D CB 0.053 40.925 40.800 0.120 0.000 0.961 133 D HN 0.090 nan 8.370 nan 0.000 0.460 134 L N -1.061 120.137 121.223 -0.041 0.000 2.162 134 L HA -0.038 4.297 4.340 -0.009 0.000 0.205 134 L C 2.109 178.858 176.870 -0.201 0.000 1.086 134 L CA 0.592 55.379 54.840 -0.088 0.000 0.778 134 L CB -0.414 41.633 42.059 -0.020 0.000 0.928 134 L HN 0.110 nan 8.230 nan 0.000 0.446 135 Y N -0.578 119.437 120.300 -0.476 0.000 2.286 135 Y HA -0.153 4.393 4.550 -0.007 0.000 0.293 135 Y C 1.501 176.971 175.900 -0.716 0.000 1.124 135 Y CA 1.240 58.936 58.100 -0.673 0.000 1.178 135 Y CB 0.093 37.881 38.460 -1.120 0.000 1.010 135 Y HN 0.054 nan 8.280 nan 0.000 0.536 136 Y N -0.355 119.792 120.300 -0.255 0.000 2.571 136 Y HA 0.294 4.839 4.550 -0.008 0.000 0.275 136 Y C 1.655 177.411 175.900 -0.240 0.000 1.179 136 Y CA -0.045 57.904 58.100 -0.251 0.000 1.242 136 Y CB 0.094 38.486 38.460 -0.113 0.000 1.126 136 Y HN 0.114 nan 8.280 nan 0.000 0.524 137 G N 0.630 109.324 108.800 -0.176 0.000 2.600 137 G HA2 -0.060 3.895 3.960 -0.009 0.000 0.225 137 G HA3 -0.060 3.895 3.960 -0.009 0.000 0.225 137 G C -0.031 174.727 174.900 -0.236 0.000 1.623 137 G CA 0.182 45.184 45.100 -0.162 0.000 0.903 137 G HN 0.276 nan 8.290 nan 0.000 0.574 138 N N 0.667 119.184 118.700 -0.306 0.000 2.679 138 N HA 0.252 4.987 4.740 -0.009 0.000 0.240 138 N C -2.934 172.289 175.510 -0.479 0.000 1.537 138 N CA -0.993 51.846 53.050 -0.351 0.000 0.793 138 N CB 1.293 39.609 38.487 -0.285 0.000 1.391 138 N HN 0.141 nan 8.380 nan 0.000 0.524 139 P HA 0.168 nan 4.420 nan 0.000 0.274 139 P C -0.447 176.613 177.300 -0.401 0.000 1.237 139 P CA 0.017 62.837 63.100 -0.466 0.000 0.793 139 P CB 1.024 32.533 31.700 -0.318 0.000 0.977 140 Y N -0.187 119.821 120.300 -0.487 0.000 2.298 140 Y HA 0.317 4.862 4.550 -0.009 0.000 0.329 140 Y C 1.715 177.500 175.900 -0.190 0.000 1.293 140 Y CA -0.360 57.389 58.100 -0.584 0.000 1.388 140 Y CB 0.821 38.531 38.460 -1.250 0.000 1.309 140 Y HN 0.302 nan 8.280 nan 0.000 0.544 141 R N 0.218 120.699 120.500 -0.031 0.000 2.536 141 R HA 0.467 4.802 4.340 -0.009 0.000 0.279 141 R C -0.108 176.221 176.300 0.048 0.000 1.001 141 R CA -0.676 55.219 56.100 -0.343 0.000 1.027 141 R CB 0.906 30.775 30.300 -0.718 0.000 1.096 141 R HN 0.924 nan 8.270 nan 0.000 0.502 142 G N 2.515 111.292 108.800 -0.038 0.000 2.605 142 G HA2 0.032 3.986 3.960 -0.009 0.000 0.301 142 G HA3 0.032 3.986 3.960 -0.009 0.000 0.301 142 G C -0.336 174.522 174.900 -0.071 0.000 0.881 142 G CA -0.364 44.759 45.100 0.038 0.000 1.553 142 G HN 0.804 nan 8.290 nan 0.000 0.483 143 D N 0.961 121.378 120.400 0.028 0.000 2.513 143 D HA 0.011 4.645 4.640 -0.009 0.000 0.222 143 D C 0.804 177.105 176.300 0.002 0.000 1.210 143 D CA -0.786 53.214 54.000 -0.000 0.000 0.825 143 D CB -0.232 40.605 40.800 0.062 0.000 1.037 143 D HN 0.275 nan 8.370 nan 0.000 0.506 144 N N -0.315 118.370 118.700 -0.025 0.000 2.753 144 N HA -0.102 4.633 4.740 -0.009 0.000 0.251 144 N C 0.342 175.799 175.510 -0.088 0.000 1.097 144 N CA 1.364 54.380 53.050 -0.056 0.000 0.786 144 N CB -1.395 37.075 38.487 -0.029 0.000 1.137 144 N HN 0.550 nan 8.380 nan 0.000 0.566 145 G N -1.353 107.400 108.800 -0.078 0.000 2.498 145 G HA2 0.575 4.530 3.960 -0.009 0.000 0.312 145 G HA3 0.575 4.530 3.960 -0.009 0.000 0.312 145 G C -0.870 173.831 174.900 -0.331 0.000 1.230 145 G CA -0.718 44.303 45.100 -0.131 0.000 0.968 145 G HN 0.138 nan 8.290 nan 0.000 0.481 146 W N 0.285 121.395 121.300 -0.316 0.000 2.376 146 W HA 0.569 5.224 4.660 -0.008 0.000 0.322 146 W C 0.295 176.483 176.519 -0.553 0.000 1.160 146 W CA -0.155 57.029 57.345 -0.268 0.000 1.218 146 W CB 0.986 30.357 29.460 -0.149 0.000 1.205 146 W HN 0.307 nan 8.180 nan 0.000 0.559 147 H N 1.417 120.573 119.070 0.143 0.000 2.851 147 H HA 0.389 4.940 4.556 -0.008 0.000 0.372 147 H C -0.714 174.568 175.328 -0.077 0.000 1.158 147 H CA -0.932 55.032 56.048 -0.140 0.000 1.159 147 H CB 2.401 31.678 29.762 -0.808 0.000 1.757 147 H HN 0.568 nan 8.280 nan 0.000 0.546 148 E N 1.394 121.646 120.200 0.085 0.000 2.390 148 E HA 0.620 4.965 4.350 -0.009 0.000 0.277 148 E C -1.382 175.319 176.600 0.167 0.000 0.939 148 E CA -1.118 55.363 56.400 0.135 0.000 0.769 148 E CB 3.325 33.101 29.700 0.127 0.000 1.251 148 E HN 0.639 nan 8.360 nan 0.000 0.450 149 K N 1.127 121.631 120.400 0.172 0.000 2.607 149 K HA 0.347 4.661 4.320 -0.009 0.000 0.287 149 K C -1.388 175.282 176.600 0.118 0.000 0.996 149 K CA -1.051 55.327 56.287 0.152 0.000 0.876 149 K CB 1.245 33.858 32.500 0.189 0.000 1.496 149 K HN 0.369 nan 8.250 nan 0.000 0.415 150 N N 1.727 120.478 118.700 0.085 0.000 2.488 150 N HA 0.177 4.911 4.740 -0.009 0.000 0.274 150 N C 0.122 175.672 175.510 0.067 0.000 1.111 150 N CA -0.315 52.777 53.050 0.071 0.000 0.974 150 N CB 0.723 39.238 38.487 0.046 0.000 1.089 150 N HN 0.714 nan 8.380 nan 0.000 0.465 151 L N 2.360 123.634 121.223 0.085 0.000 2.607 151 L HA 0.282 4.617 4.340 -0.009 0.000 0.228 151 L C 1.283 178.230 176.870 0.129 0.000 1.123 151 L CA 0.079 54.972 54.840 0.087 0.000 0.890 151 L CB -0.607 41.510 42.059 0.097 0.000 1.103 151 L HN 0.793 nan 8.230 nan 0.000 0.468 152 G N -1.136 107.721 108.800 0.095 0.000 2.757 152 G HA2 -0.299 3.655 3.960 -0.009 0.000 0.638 152 G HA3 -0.299 3.655 3.960 -0.009 0.000 0.638 152 G C -0.167 174.842 174.900 0.182 0.000 1.344 152 G CA -0.322 44.797 45.100 0.032 0.000 0.855 152 G HN 0.196 nan 8.290 nan 0.000 0.537 153 Y N -1.524 118.778 120.300 0.003 0.000 4.079 153 Y HA -0.115 4.430 4.550 -0.009 0.000 0.223 153 Y C 2.430 178.344 175.900 0.024 0.000 1.155 153 Y CA 2.407 60.514 58.100 0.012 0.000 1.805 153 Y CB -1.624 36.842 38.460 0.010 0.000 1.571 153 Y HN 2.740 nan 8.280 nan 0.000 0.654 154 G N -0.885 107.987 108.800 0.119 0.000 2.162 154 G HA2 -0.308 3.646 3.960 -0.009 0.000 0.260 154 G HA3 -0.308 3.646 3.960 -0.009 0.000 0.260 154 G C -0.018 174.948 174.900 0.109 0.000 0.976 154 G CA 0.373 45.531 45.100 0.096 0.000 0.655 154 G HN 0.496 nan 8.290 nan 0.000 0.533 155 L N -0.585 120.720 121.223 0.136 0.000 2.319 155 L HA 0.907 5.241 4.340 -0.009 0.000 0.267 155 L C 0.649 177.592 176.870 0.120 0.000 1.011 155 L CA -1.335 53.584 54.840 0.132 0.000 0.818 155 L CB 1.951 44.096 42.059 0.144 0.000 1.316 155 L HN 0.478 nan 8.230 nan 0.000 0.432 156 R N 1.532 122.105 120.500 0.123 0.000 2.817 156 R HA 0.887 5.221 4.340 -0.009 0.000 0.268 156 R C -1.316 175.074 176.300 0.149 0.000 1.027 156 R CA -0.995 55.179 56.100 0.122 0.000 0.928 156 R CB 1.977 32.340 30.300 0.104 0.000 1.228 156 R HN 0.529 nan 8.270 nan 0.000 0.469 157 M N -0.058 119.642 119.600 0.166 0.000 2.550 157 M HA 0.606 5.081 4.480 -0.009 0.000 0.292 157 M C -1.600 174.835 176.300 0.225 0.000 1.221 157 M CA -0.454 54.971 55.300 0.209 0.000 0.873 157 M CB 2.733 35.477 32.600 0.240 0.000 1.727 157 M HN 0.662 nan 8.290 nan 0.000 0.459 158 K N 1.251 121.806 120.400 0.260 0.000 2.482 158 K HA 0.886 5.200 4.320 -0.009 0.000 0.251 158 K C -1.218 175.615 176.600 0.388 0.000 0.936 158 K CA -0.444 56.021 56.287 0.296 0.000 0.791 158 K CB 2.124 34.768 32.500 0.239 0.000 1.213 158 K HN 1.134 nan 8.250 nan 0.000 0.428 159 G N 2.659 111.725 108.800 0.444 0.000 2.608 159 G HA2 0.611 4.565 3.960 -0.009 0.000 0.291 159 G HA3 0.611 4.565 3.960 -0.009 0.000 0.291 159 G C -1.962 172.889 174.900 -0.083 0.000 1.425 159 G CA -0.717 44.516 45.100 0.222 0.000 0.787 159 G HN 0.649 nan 8.290 nan 0.000 0.484 160 I N -0.696 119.477 120.570 -0.662 0.000 2.827 160 I HA 0.794 4.958 4.170 -0.009 0.000 0.298 160 I C -1.540 174.094 176.117 -0.806 0.000 1.235 160 I CA -1.315 59.529 61.300 -0.760 0.000 1.021 160 I CB 2.232 39.367 38.000 -1.442 0.000 1.259 160 I HN 0.693 nan 8.210 nan 0.000 0.427 161 M N 6.321 125.559 119.600 -0.604 0.000 2.326 161 M HA 0.420 4.894 4.480 -0.009 0.000 0.292 161 M C -0.745 175.418 176.300 -0.230 0.000 1.081 161 M CA -0.382 54.595 55.300 -0.538 0.000 0.919 161 M CB 2.036 34.179 32.600 -0.761 0.000 1.634 161 M HN 0.807 nan 8.290 nan 0.000 0.451 162 T N 0.468 114.907 114.554 -0.192 0.000 2.788 162 T HA 0.256 4.601 4.350 -0.009 0.000 0.287 162 T C 1.024 175.652 174.700 -0.121 0.000 1.007 162 T CA -0.065 61.967 62.100 -0.113 0.000 1.005 162 T CB 0.880 69.691 68.868 -0.096 0.000 1.012 162 T HN 0.768 nan 8.240 nan 0.000 0.530 163 S N -0.647 114.974 115.700 -0.133 0.000 2.524 163 S HA 0.432 4.896 4.470 -0.009 0.000 0.216 163 S C 0.973 175.375 174.600 -0.330 0.000 0.987 163 S CA -0.233 57.835 58.200 -0.219 0.000 0.909 163 S CB -0.397 62.675 63.200 -0.213 0.000 0.781 163 S HN 1.086 nan 8.310 nan 0.000 0.521 164 A N 0.919 123.622 122.820 -0.195 0.000 2.239 164 A HA 0.756 5.070 4.320 -0.009 0.000 0.303 164 A C 1.540 179.171 177.584 0.078 0.000 1.114 164 A CA -0.223 51.737 52.037 -0.129 0.000 0.871 164 A CB -0.370 18.601 19.000 -0.049 0.000 1.201 164 A HN 0.341 nan 8.150 nan 0.000 0.506 165 G N -1.087 107.871 108.800 0.264 0.000 2.448 165 G HA2 -0.021 3.933 3.960 -0.009 0.000 0.219 165 G HA3 -0.021 3.933 3.960 -0.009 0.000 0.219 165 G C 0.398 175.362 174.900 0.106 0.000 1.127 165 G CA 0.809 46.066 45.100 0.262 0.000 0.766 165 G HN 0.733 nan 8.290 nan 0.000 0.552 166 E N 0.839 121.065 120.200 0.042 0.000 2.167 166 E HA 0.531 4.875 4.350 -0.009 0.000 0.247 166 E C -0.135 176.429 176.600 -0.059 0.000 0.961 166 E CA -0.602 55.788 56.400 -0.015 0.000 0.797 166 E CB 1.243 30.928 29.700 -0.024 0.000 1.182 166 E HN 0.258 nan 8.360 nan 0.000 0.437 167 A N 3.383 126.158 122.820 -0.075 0.000 2.293 167 A HA 0.474 4.788 4.320 -0.009 0.000 0.302 167 A C -0.143 177.302 177.584 -0.233 0.000 1.119 167 A CA -0.451 51.504 52.037 -0.136 0.000 0.823 167 A CB 0.728 19.672 19.000 -0.093 0.000 1.097 167 A HN 0.388 nan 8.150 nan 0.000 0.491 168 K N 0.857 121.066 120.400 -0.319 0.000 2.378 168 K HA 0.580 4.894 4.320 -0.009 0.000 0.252 168 K C -1.306 175.022 176.600 -0.453 0.000 0.931 168 K CA -0.231 55.779 56.287 -0.462 0.000 0.794 168 K CB 2.224 34.251 32.500 -0.789 0.000 1.181 168 K HN 0.772 nan 8.250 nan 0.000 0.425 169 M N 3.048 122.413 119.600 -0.392 0.000 2.165 169 M HA 0.196 4.670 4.480 -0.009 0.000 0.283 169 M C -1.744 174.398 176.300 -0.264 0.000 0.978 169 M CA -0.449 54.616 55.300 -0.391 0.000 0.948 169 M CB 1.868 34.261 32.600 -0.344 0.000 1.599 169 M HN 0.611 nan 8.290 nan 0.000 0.450 170 Q N 5.344 124.995 119.800 -0.250 0.000 2.331 170 Q HA 0.707 5.041 4.340 -0.009 0.000 0.267 170 Q C -1.922 174.056 176.000 -0.037 0.000 1.006 170 Q CA -0.540 55.232 55.803 -0.051 0.000 0.818 170 Q CB 1.721 30.541 28.738 0.137 0.000 1.276 170 Q HN 0.835 nan 8.270 nan 0.000 0.450 171 I N 2.871 123.493 120.570 0.088 0.000 2.647 171 I HA 0.468 4.633 4.170 -0.009 0.000 0.295 171 I C -0.864 175.391 176.117 0.229 0.000 1.078 171 I CA -0.887 60.518 61.300 0.176 0.000 1.048 171 I CB 2.390 40.518 38.000 0.213 0.000 1.239 171 I HN 0.446 nan 8.210 nan 0.000 0.421 172 K N 6.112 126.664 120.400 0.252 0.000 2.376 172 K HA 0.548 4.862 4.320 -0.009 0.000 0.257 172 K C -1.524 175.217 176.600 0.235 0.000 0.939 172 K CA -0.628 55.791 56.287 0.220 0.000 0.809 172 K CB 1.613 34.221 32.500 0.180 0.000 1.121 172 K HN 0.427 nan 8.250 nan 0.000 0.425 173 I N 3.229 123.958 120.570 0.264 0.000 2.330 173 I HA 0.253 4.417 4.170 -0.009 0.000 0.289 173 I C -0.276 175.973 176.117 0.219 0.000 1.001 173 I CA -0.435 61.035 61.300 0.285 0.000 1.193 173 I CB 0.963 39.236 38.000 0.456 0.000 1.345 173 I HN 0.477 nan 8.210 nan 0.000 0.461 174 S N 6.541 122.342 115.700 0.168 0.000 2.566 174 S HA 0.699 5.163 4.470 -0.009 0.000 0.298 174 S C 0.097 174.767 174.600 0.116 0.000 1.083 174 S CA -0.920 57.354 58.200 0.123 0.000 0.978 174 S CB 2.699 65.954 63.200 0.092 0.000 1.073 174 S HN 0.655 nan 8.310 nan 0.000 0.491 175 R N 0.000 120.558 120.500 0.096 0.000 2.786 175 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 175 R CA 0.000 56.152 56.100 0.087 0.000 0.921 175 R CB 0.000 30.348 30.300 0.081 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535