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 1x6m_1_B DATA FIRST_RESID 1 DATA SEQUENCE GHMVDTSGVK IHPAVDNGIK PAQPGFAGGT LHCKCSTNPV RVAVRAQTAH DATA SEQUENCE NHVCGCTKCW KPEGAIFSQV AVVGRDALEV LEGAEKLEIV NAEAPIQRHR DATA SEQUENCE CRDCGVHMYG RIENRDHPFY GLDFVHTELS DEDGWSAPEF AAFVSSIIES DATA SEQUENCE GVDPSRMEAI RARLRELGLE PYDALSPPLM DAIATHIAKR SGALAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.981 174.900 0.135 0.000 0.946 1 G CA 0.000 45.136 45.100 0.060 0.000 0.502 2 H N 1.253 120.321 119.070 -0.003 0.000 3.046 2 H HA 0.328 4.885 4.556 -0.000 0.000 0.363 2 H C 0.333 175.659 175.328 -0.003 0.000 1.203 2 H CA -1.026 55.020 56.048 -0.003 0.000 1.169 2 H CB 2.043 31.803 29.762 -0.004 0.000 1.851 2 H HN 0.365 nan 8.280 nan 0.000 0.546 3 M N 2.127 121.606 119.600 -0.201 0.000 2.429 3 M HA 0.071 4.551 4.480 0.000 0.000 0.265 3 M C 0.636 176.819 176.300 -0.195 0.000 1.120 3 M CA 0.643 55.845 55.300 -0.164 0.000 1.173 3 M CB -0.201 32.318 32.600 -0.134 0.000 1.343 3 M HN 0.233 nan 8.290 nan 0.000 0.464 4 V N 0.860 120.556 119.914 -0.363 0.000 2.604 4 V HA 0.407 4.527 4.120 0.000 0.000 0.305 4 V C -1.051 174.963 176.094 -0.133 0.000 1.043 4 V CA -0.950 61.230 62.300 -0.200 0.000 0.888 4 V CB 2.207 33.951 31.823 -0.131 0.000 0.995 4 V HN 0.179 nan 8.190 nan 0.000 0.429 5 D N 3.777 124.188 120.400 0.019 0.000 2.382 5 D HA 0.150 4.790 4.640 0.000 0.000 0.259 5 D C 0.447 176.803 176.300 0.095 0.000 1.224 5 D CA 0.533 54.597 54.000 0.106 0.000 0.894 5 D CB 1.714 42.554 40.800 0.066 0.000 1.127 5 D HN 0.797 nan 8.370 nan 0.000 0.487 6 T N 1.719 116.366 114.554 0.154 0.000 3.084 6 T HA 0.050 4.400 4.350 0.000 0.000 0.270 6 T C 0.426 175.168 174.700 0.071 0.000 1.008 6 T CA -0.163 62.011 62.100 0.123 0.000 0.900 6 T CB 0.246 69.250 68.868 0.228 0.000 1.084 6 T HN 0.184 nan 8.240 nan 0.000 0.538 7 S N 0.754 116.488 115.700 0.056 0.000 2.537 7 S HA 0.398 4.868 4.470 0.000 0.000 0.286 7 S C 1.497 176.111 174.600 0.022 0.000 1.299 7 S CA 0.900 59.116 58.200 0.027 0.000 1.067 7 S CB 0.333 63.545 63.200 0.021 0.000 0.864 7 S HN 0.737 nan 8.310 nan 0.000 0.494 8 G N 2.258 111.066 108.800 0.014 0.000 2.184 8 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 8 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 8 G C 0.161 175.071 174.900 0.016 0.000 0.975 8 G CA 0.085 45.192 45.100 0.011 0.000 0.642 8 G HN 0.755 nan 8.290 nan 0.000 0.536 9 V N 2.398 122.327 119.914 0.024 0.000 2.421 9 V HA 0.356 4.476 4.120 0.000 0.000 0.271 9 V C 0.312 176.422 176.094 0.027 0.000 1.031 9 V CA -0.094 62.225 62.300 0.032 0.000 1.032 9 V CB 1.102 32.949 31.823 0.039 0.000 1.009 9 V HN 0.221 nan 8.190 nan 0.000 0.477 10 K N 5.379 125.798 120.400 0.032 0.000 2.185 10 K HA 0.525 4.845 4.320 0.000 0.000 0.269 10 K C 0.323 176.963 176.600 0.068 0.000 0.987 10 K CA -0.700 55.605 56.287 0.030 0.000 0.865 10 K CB 2.241 34.749 32.500 0.013 0.000 1.090 10 K HN 0.298 nan 8.250 nan 0.000 0.450 11 I N 0.428 121.038 120.570 0.067 0.000 2.899 11 I HA 0.077 4.247 4.170 0.000 0.000 0.257 11 I C 0.450 176.689 176.117 0.204 0.000 1.115 11 I CA 0.905 62.276 61.300 0.118 0.000 1.451 11 I CB -0.105 37.858 38.000 -0.061 0.000 1.251 11 I HN 0.618 nan 8.210 nan 0.000 0.456 12 H N 1.138 120.212 119.070 0.006 0.000 3.136 12 H HA 0.122 4.678 4.556 0.000 0.000 0.313 12 H C -2.448 172.864 175.328 -0.027 0.000 1.103 12 H CA -0.716 55.325 56.048 -0.013 0.000 1.437 12 H CB 2.351 32.107 29.762 -0.011 0.000 2.063 12 H HN -0.236 nan 8.280 nan 0.000 0.495 13 P HA -0.101 nan 4.420 nan 0.000 0.218 13 P C 1.057 178.405 177.300 0.080 0.000 1.146 13 P CA 1.772 64.823 63.100 -0.082 0.000 0.813 13 P CB -0.069 31.527 31.700 -0.175 0.000 0.778 14 A N -0.526 122.494 122.820 0.333 0.000 2.168 14 A HA 0.019 4.339 4.320 0.000 0.000 0.215 14 A C 1.907 179.560 177.584 0.116 0.000 1.152 14 A CA 1.505 53.686 52.037 0.240 0.000 0.716 14 A CB -0.899 18.252 19.000 0.250 0.000 0.794 14 A HN 0.251 nan 8.150 nan 0.000 0.465 15 V N -5.209 114.774 119.914 0.114 0.000 3.502 15 V HA 0.193 4.313 4.120 0.000 0.000 0.288 15 V C 0.936 177.040 176.094 0.018 0.000 1.461 15 V CA 0.741 63.058 62.300 0.029 0.000 1.029 15 V CB 0.090 31.898 31.823 -0.024 0.000 0.843 15 V HN 0.139 nan 8.190 nan 0.000 0.438 16 D N 2.203 122.621 120.400 0.030 0.000 2.194 16 D HA 0.037 4.677 4.640 0.000 0.000 0.204 16 D C 0.499 176.801 176.300 0.004 0.000 0.964 16 D CA 1.304 55.311 54.000 0.011 0.000 0.846 16 D CB -0.042 40.763 40.800 0.007 0.000 0.962 16 D HN 0.647 nan 8.370 nan 0.000 0.490 17 N N -0.188 118.517 118.700 0.008 0.000 2.644 17 N HA 0.463 5.203 4.740 0.000 0.000 0.313 17 N C -0.668 174.846 175.510 0.006 0.000 1.863 17 N CA -0.162 52.890 53.050 0.004 0.000 0.918 17 N CB 1.671 40.160 38.487 0.003 0.000 1.320 17 N HN 0.032 nan 8.380 nan 0.000 0.490 18 G N 0.690 109.493 108.800 0.004 0.000 2.911 18 G HA2 -0.134 3.826 3.960 0.000 0.000 0.686 18 G HA3 -0.134 3.826 3.960 0.000 0.000 0.686 18 G C -0.927 173.978 174.900 0.008 0.000 1.136 18 G CA -0.990 44.112 45.100 0.004 0.000 0.764 18 G HN 0.192 nan 8.290 nan 0.000 0.626 19 I N 1.645 122.217 120.570 0.002 0.000 2.336 19 I HA 0.324 4.494 4.170 0.000 0.000 0.292 19 I C 0.768 176.886 176.117 0.002 0.000 0.991 19 I CA -0.782 60.519 61.300 0.001 0.000 1.227 19 I CB 1.710 39.704 38.000 -0.010 0.000 1.366 19 I HN 0.345 nan 8.210 nan 0.000 0.466 20 K N 7.361 127.765 120.400 0.007 0.000 2.339 20 K HA 0.281 4.601 4.320 0.000 0.000 0.286 20 K C -2.144 174.448 176.600 -0.013 0.000 1.050 20 K CA -1.300 54.988 56.287 0.001 0.000 0.956 20 K CB 0.419 32.927 32.500 0.013 0.000 0.990 20 K HN 0.374 nan 8.250 nan 0.000 0.475 21 P HA 0.051 nan 4.420 nan 0.000 0.274 21 P C -0.678 176.582 177.300 -0.067 0.000 1.246 21 P CA -0.496 62.585 63.100 -0.031 0.000 0.795 21 P CB 0.681 32.368 31.700 -0.023 0.000 1.006 22 A N 1.826 124.601 122.820 -0.074 0.000 2.507 22 A HA 0.138 4.458 4.320 0.000 0.000 0.235 22 A C 0.404 177.930 177.584 -0.097 0.000 1.070 22 A CA 0.270 52.235 52.037 -0.121 0.000 0.768 22 A CB -0.315 18.645 19.000 -0.067 0.000 1.011 22 A HN 0.510 nan 8.150 nan 0.000 0.502 23 Q N 0.019 119.750 119.800 -0.115 0.000 2.351 23 Q HA 0.572 4.912 4.340 0.000 0.000 0.273 23 Q C -2.611 173.405 176.000 0.026 0.000 1.077 23 Q CA -1.894 53.891 55.803 -0.030 0.000 0.843 23 Q CB 0.872 29.601 28.738 -0.016 0.000 1.367 23 Q HN 0.527 nan 8.270 nan 0.000 0.449 24 P HA 0.245 nan 4.420 nan 0.000 0.278 24 P C 0.398 177.721 177.300 0.039 0.000 1.238 24 P CA 0.139 63.257 63.100 0.030 0.000 0.794 24 P CB 0.539 32.247 31.700 0.013 0.000 0.955 25 G N 1.416 110.233 108.800 0.028 0.000 2.180 25 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 25 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 25 G C 0.088 174.976 174.900 -0.020 0.000 0.989 25 G CA -0.295 44.804 45.100 -0.001 0.000 0.692 25 G HN 0.541 nan 8.290 nan 0.000 0.526 26 F N 0.991 120.870 119.950 -0.118 0.000 2.593 26 F HA 0.340 4.867 4.527 0.000 0.000 0.393 26 F C 1.126 176.812 175.800 -0.190 0.000 1.037 26 F CA 0.721 58.608 58.000 -0.187 0.000 1.195 26 F CB 0.651 39.507 39.000 -0.240 0.000 1.034 26 F HN 0.292 nan 8.300 nan 0.000 0.552 27 A N 4.684 126.971 122.820 -0.887 0.000 2.589 27 A HA 0.643 4.963 4.320 0.000 0.000 0.283 27 A C 0.734 177.918 177.584 -0.666 0.000 1.187 27 A CA 0.324 52.035 52.037 -0.544 0.000 0.957 27 A CB -0.696 18.106 19.000 -0.330 0.000 1.175 27 A HN 1.626 nan 8.150 nan 0.000 0.532 28 G N -1.725 106.276 108.800 -1.331 0.000 2.396 28 G HA2 0.483 4.443 3.960 0.000 0.000 0.254 28 G HA3 0.483 4.443 3.960 0.000 0.000 0.254 28 G C 0.242 174.764 174.900 -0.629 0.000 1.248 28 G CA -0.074 44.548 45.100 -0.796 0.000 1.033 28 G HN 2.089 nan 8.290 nan 0.000 0.502 29 G N -2.883 105.902 108.800 -0.025 0.000 2.392 29 G HA2 0.695 4.655 3.960 0.000 0.000 0.260 29 G HA3 0.695 4.655 3.960 0.000 0.000 0.260 29 G C -1.025 174.040 174.900 0.274 0.000 1.226 29 G CA 0.910 46.110 45.100 0.168 0.000 0.913 29 G HN 1.610 nan 8.290 nan 0.000 0.483 30 T N 0.792 115.521 114.554 0.291 0.000 2.841 30 T HA 0.599 4.949 4.350 0.000 0.000 0.285 30 T C -0.995 173.776 174.700 0.118 0.000 0.991 30 T CA -0.280 61.880 62.100 0.100 0.000 0.966 30 T CB 1.582 70.425 68.868 -0.041 0.000 0.962 30 T HN 0.363 nan 8.240 nan 0.000 0.438 31 L N 4.373 125.587 121.223 -0.014 0.000 2.289 31 L HA 0.432 4.772 4.340 0.000 0.000 0.285 31 L C 0.217 177.033 176.870 -0.089 0.000 1.049 31 L CA -0.246 54.599 54.840 0.009 0.000 0.804 31 L CB 0.590 42.626 42.059 -0.038 0.000 1.195 31 L HN 0.647 nan 8.230 nan 0.000 0.428 32 H N 1.390 120.463 119.070 0.006 0.000 2.572 32 H HA 0.387 4.943 4.556 0.000 0.000 0.359 32 H C -0.172 175.130 175.328 -0.043 0.000 1.134 32 H CA -0.929 55.115 56.048 -0.005 0.000 1.187 32 H CB 1.905 31.674 29.762 0.012 0.000 1.597 32 H HN 0.827 nan 8.280 nan 0.000 0.524 33 C N 1.776 121.111 119.300 0.059 0.000 2.641 33 C HA 0.209 4.669 4.460 0.000 0.000 0.318 33 C C 1.289 176.279 174.990 -0.001 0.000 1.490 33 C CA -0.724 58.274 59.018 -0.033 0.000 2.260 33 C CB 0.202 27.911 27.740 -0.052 0.000 2.103 33 C HN 0.844 nan 8.230 nan 0.000 0.641 34 K N -0.085 120.298 120.400 -0.027 0.000 2.469 34 K HA 0.177 4.497 4.320 0.000 0.000 0.201 34 K C -0.069 176.541 176.600 0.016 0.000 1.028 34 K CA -0.178 56.114 56.287 0.009 0.000 1.170 34 K CB -0.288 32.231 32.500 0.032 0.000 0.874 34 K HN 0.606 nan 8.250 nan 0.000 0.507 35 C N 1.194 120.503 119.300 0.015 0.000 2.585 35 C HA 0.068 4.528 4.460 0.000 0.000 0.406 35 C C 2.092 177.094 174.990 0.019 0.000 1.312 35 C CA -0.268 58.760 59.018 0.017 0.000 1.924 35 C CB 0.537 28.287 27.740 0.016 0.000 2.578 35 C HN 0.523 nan 8.230 nan 0.000 0.580 36 S N 1.548 117.258 115.700 0.016 0.000 2.402 36 S HA -0.117 4.353 4.470 0.000 0.000 0.233 36 S C 0.868 175.477 174.600 0.016 0.000 1.030 36 S CA 1.441 59.649 58.200 0.014 0.000 1.003 36 S CB -0.057 63.150 63.200 0.012 0.000 0.813 36 S HN 0.914 nan 8.310 nan 0.000 0.477 37 T N 1.858 116.423 114.554 0.018 0.000 2.928 37 T HA 0.367 4.717 4.350 0.000 0.000 0.296 37 T C -0.866 173.847 174.700 0.022 0.000 1.000 37 T CA -0.668 61.443 62.100 0.018 0.000 0.989 37 T CB 1.122 69.999 68.868 0.014 0.000 1.005 37 T HN 0.126 nan 8.240 nan 0.000 0.442 38 N N 2.013 120.729 118.700 0.026 0.000 2.727 38 N HA -0.100 4.640 4.740 0.000 0.000 0.251 38 N C -2.689 172.840 175.510 0.031 0.000 1.040 38 N CA 0.216 53.282 53.050 0.027 0.000 0.712 38 N CB -0.994 37.504 38.487 0.018 0.000 0.912 38 N HN 0.420 nan 8.380 nan 0.000 0.545 39 P HA 0.049 nan 4.420 nan 0.000 0.269 39 P C 0.334 177.655 177.300 0.034 0.000 1.215 39 P CA -0.262 62.869 63.100 0.051 0.000 0.780 39 P CB 0.701 32.461 31.700 0.100 0.000 0.898 40 V N 3.936 123.861 119.914 0.018 0.000 2.599 40 V HA 0.003 4.123 4.120 0.000 0.000 0.300 40 V C 1.241 177.320 176.094 -0.024 0.000 1.034 40 V CA 0.567 62.868 62.300 0.002 0.000 1.115 40 V CB -0.725 31.101 31.823 0.005 0.000 0.934 40 V HN 0.466 nan 8.190 nan 0.000 0.485 41 R N 3.208 123.669 120.500 -0.065 0.000 2.534 41 R HA 0.699 5.039 4.340 0.000 0.000 0.301 41 R C -1.078 175.140 176.300 -0.137 0.000 0.961 41 R CA -0.649 55.347 56.100 -0.173 0.000 0.871 41 R CB 2.243 32.419 30.300 -0.207 0.000 1.170 41 R HN 0.614 nan 8.270 nan 0.000 0.446 42 V N 0.402 120.225 119.914 -0.151 0.000 2.531 42 V HA 0.774 4.894 4.120 0.000 0.000 0.301 42 V C -0.335 175.695 176.094 -0.108 0.000 1.034 42 V CA -0.635 61.591 62.300 -0.123 0.000 0.865 42 V CB 1.577 33.329 31.823 -0.118 0.000 0.995 42 V HN 0.886 nan 8.190 nan 0.000 0.424 43 A N 5.215 127.979 122.820 -0.094 0.000 2.401 43 A HA 0.749 5.069 4.320 0.000 0.000 0.259 43 A C -0.263 177.309 177.584 -0.021 0.000 1.103 43 A CA -0.325 51.685 52.037 -0.045 0.000 0.789 43 A CB 0.927 19.895 19.000 -0.054 0.000 1.035 43 A HN 1.555 nan 8.150 nan 0.000 0.491 44 V N 4.020 123.977 119.914 0.073 0.000 2.447 44 V HA 0.378 4.498 4.120 0.000 0.000 0.292 44 V C 0.337 176.508 176.094 0.129 0.000 1.021 44 V CA -0.447 61.926 62.300 0.122 0.000 0.850 44 V CB 1.293 33.259 31.823 0.239 0.000 1.005 44 V HN 0.985 nan 8.190 nan 0.000 0.426 45 R N 2.797 123.318 120.500 0.035 0.000 2.700 45 R HA 0.725 5.065 4.340 0.000 0.000 0.377 45 R C 0.028 176.302 176.300 -0.044 0.000 1.130 45 R CA 0.037 56.116 56.100 -0.035 0.000 1.055 45 R CB 1.328 31.599 30.300 -0.050 0.000 1.387 45 R HN 0.730 nan 8.270 nan 0.000 0.580 46 A N 0.387 123.212 122.820 0.007 0.000 2.602 46 A HA 0.365 4.685 4.320 0.000 0.000 0.290 46 A C -1.384 176.259 177.584 0.099 0.000 1.114 46 A CA -0.774 51.265 52.037 0.003 0.000 0.683 46 A CB 1.409 20.419 19.000 0.017 0.000 1.281 46 A HN 0.118 nan 8.150 nan 0.000 0.416 47 Q N 0.693 120.556 119.800 0.106 0.000 2.432 47 Q HA 0.464 4.804 4.340 0.000 0.000 0.264 47 Q C 0.568 176.705 176.000 0.228 0.000 1.035 47 Q CA 1.061 57.008 55.803 0.240 0.000 0.908 47 Q CB 0.476 29.318 28.738 0.174 0.000 1.280 47 Q HN 0.954 nan 8.270 nan 0.000 0.455 48 T N -0.107 114.624 114.554 0.295 0.000 2.862 48 T HA 0.866 5.216 4.350 0.000 0.000 0.276 48 T C -0.422 174.317 174.700 0.065 0.000 0.974 48 T CA -0.414 61.788 62.100 0.170 0.000 0.966 48 T CB 1.361 70.333 68.868 0.173 0.000 1.072 48 T HN 0.721 nan 8.240 nan 0.000 0.538 49 A N -0.717 122.102 122.820 -0.001 0.000 2.479 49 A HA 0.684 5.004 4.320 0.000 0.000 0.296 49 A C -0.377 177.173 177.584 -0.056 0.000 1.121 49 A CA -0.998 50.968 52.037 -0.119 0.000 0.743 49 A CB 0.099 18.985 19.000 -0.189 0.000 1.323 49 A HN 1.150 nan 8.150 nan 0.000 0.415 50 H N -1.041 118.095 119.070 0.110 0.000 2.713 50 H HA -0.174 4.382 4.556 0.000 0.000 0.311 50 H C 0.281 175.726 175.328 0.195 0.000 1.175 50 H CA 0.851 57.024 56.048 0.208 0.000 1.143 50 H CB -1.304 28.581 29.762 0.205 0.000 1.434 50 H HN 0.680 nan 8.280 nan 0.000 0.418 51 N N 2.127 120.899 118.700 0.119 0.000 2.479 51 N HA 0.114 4.854 4.740 0.000 0.000 0.257 51 N C -0.099 175.371 175.510 -0.067 0.000 1.232 51 N CA 0.596 53.633 53.050 -0.022 0.000 0.920 51 N CB 0.548 39.003 38.487 -0.053 0.000 1.105 51 N HN 0.620 nan 8.380 nan 0.000 0.444 52 H N -0.975 117.920 119.070 -0.291 0.000 3.081 52 H HA 0.298 4.854 4.556 0.000 0.000 0.322 52 H C -1.278 173.860 175.328 -0.316 0.000 1.266 52 H CA -0.951 54.775 56.048 -0.537 0.000 1.279 52 H CB -0.341 28.677 29.762 -1.240 0.000 1.954 52 H HN 0.262 nan 8.280 nan 0.000 0.530 53 V N 0.153 119.949 119.914 -0.196 0.000 2.686 53 V HA 0.566 4.686 4.120 0.000 0.000 0.295 53 V C 0.248 176.505 176.094 0.273 0.000 1.057 53 V CA -0.441 61.819 62.300 -0.068 0.000 1.012 53 V CB 0.801 32.501 31.823 -0.206 0.000 1.006 53 V HN 0.853 nan 8.190 nan 0.000 0.477 54 C N 3.948 123.513 119.300 0.442 0.000 2.481 54 C HA 0.798 5.258 4.460 0.000 0.000 0.324 54 C C 1.166 176.379 174.990 0.371 0.000 1.170 54 C CA 0.336 59.667 59.018 0.522 0.000 1.361 54 C CB 0.771 28.771 27.740 0.434 0.000 1.977 54 C HN 1.292 nan 8.230 nan 0.000 0.459 55 G N 3.288 112.206 108.800 0.196 0.000 3.189 55 G HA2 0.226 4.186 3.960 0.000 0.000 0.225 55 G HA3 0.226 4.186 3.960 0.000 0.000 0.225 55 G C 0.752 175.568 174.900 -0.140 0.000 1.159 55 G CA 0.616 45.500 45.100 -0.360 0.000 0.763 55 G HN 1.228 nan 8.290 nan 0.000 0.549 56 C N 0.459 119.759 119.300 -0.001 0.000 2.727 56 C HA 0.448 4.908 4.460 0.000 0.000 0.401 56 C C 2.283 177.202 174.990 -0.118 0.000 1.294 56 C CA 0.542 59.490 59.018 -0.117 0.000 2.134 56 C CB 0.646 28.206 27.740 -0.300 0.000 2.724 56 C HN 0.358 nan 8.230 nan 0.000 0.677 57 T N -0.961 113.520 114.554 -0.122 0.000 3.055 57 T HA -0.003 4.347 4.350 0.000 0.000 0.265 57 T C 1.275 175.934 174.700 -0.067 0.000 1.111 57 T CA 1.084 63.126 62.100 -0.096 0.000 1.118 57 T CB -0.316 68.502 68.868 -0.082 0.000 0.909 57 T HN 0.825 nan 8.240 nan 0.000 0.501 58 K N 0.136 120.497 120.400 -0.066 0.000 2.305 58 K HA 0.262 4.582 4.320 0.000 0.000 0.199 58 K C 0.765 177.393 176.600 0.047 0.000 1.047 58 K CA -0.007 56.275 56.287 -0.008 0.000 0.976 58 K CB -0.141 32.337 32.500 -0.037 0.000 0.765 58 K HN 0.374 nan 8.250 nan 0.000 0.474 59 C N 0.653 119.958 119.300 0.008 0.000 2.534 59 C HA 0.229 4.689 4.460 0.000 0.000 0.385 59 C C 0.271 175.173 174.990 -0.146 0.000 1.264 59 C CA -1.518 57.525 59.018 0.042 0.000 2.342 59 C CB -0.224 27.590 27.740 0.123 0.000 2.564 59 C HN 0.504 nan 8.230 nan 0.000 0.603 60 W N 2.499 123.458 121.300 -0.569 0.000 2.218 60 W HA 0.446 5.106 4.660 0.000 0.000 0.326 60 W C -0.258 175.965 176.519 -0.494 0.000 1.276 60 W CA 0.094 56.999 57.345 -0.734 0.000 1.210 60 W CB 0.348 29.156 29.460 -1.087 0.000 1.143 60 W HN 0.544 nan 8.180 nan 0.000 0.563 61 K N 7.048 126.474 120.400 -1.624 0.000 2.513 61 K HA 0.319 4.639 4.320 0.000 0.000 0.251 61 K C -2.401 173.229 176.600 -1.616 0.000 0.939 61 K CA -1.884 53.669 56.287 -1.222 0.000 0.793 61 K CB 2.055 34.199 32.500 -0.593 0.000 1.241 61 K HN 0.203 nan 8.250 nan 0.000 0.431 62 P HA -0.066 nan 4.420 nan 0.000 0.270 62 P C -0.836 176.186 177.300 -0.464 0.000 1.223 62 P CA -0.150 62.509 63.100 -0.736 0.000 0.785 62 P CB 0.415 31.852 31.700 -0.438 0.000 0.923 63 E N 0.171 120.220 120.200 -0.253 0.000 2.383 63 E HA 0.356 4.706 4.350 0.000 0.000 0.264 63 E C 0.958 177.462 176.600 -0.161 0.000 1.050 63 E CA -0.285 56.005 56.400 -0.183 0.000 0.896 63 E CB -0.198 29.447 29.700 -0.092 0.000 0.982 63 E HN 0.722 nan 8.360 nan 0.000 0.424 64 G N 2.151 110.869 108.800 -0.137 0.000 2.659 64 G HA2 -0.323 3.637 3.960 0.000 0.000 0.212 64 G HA3 -0.323 3.637 3.960 0.000 0.000 0.212 64 G C 0.433 175.258 174.900 -0.125 0.000 1.226 64 G CA -0.130 44.901 45.100 -0.114 0.000 0.739 64 G HN 1.175 nan 8.290 nan 0.000 0.528 65 A N 1.192 123.902 122.820 -0.183 0.000 2.488 65 A HA 0.593 4.913 4.320 0.000 0.000 0.249 65 A C 1.589 179.112 177.584 -0.102 0.000 1.083 65 A CA 0.577 52.523 52.037 -0.151 0.000 0.768 65 A CB -0.091 18.749 19.000 -0.267 0.000 1.017 65 A HN 1.578 nan 8.150 nan 0.000 0.496 66 I N -0.752 119.811 120.570 -0.011 0.000 3.419 66 I HA 0.313 4.483 4.170 0.000 0.000 0.286 66 I C -0.361 175.690 176.117 -0.110 0.000 1.268 66 I CA 0.269 61.534 61.300 -0.059 0.000 1.414 66 I CB -0.029 37.951 38.000 -0.034 0.000 1.074 66 I HN 0.365 nan 8.210 nan 0.000 0.457 67 F N 1.032 120.974 119.950 -0.013 0.000 2.556 67 F HA 0.527 5.054 4.527 0.000 0.000 0.327 67 F C 0.545 176.369 175.800 0.040 0.000 1.059 67 F CA -0.739 57.272 58.000 0.018 0.000 0.953 67 F CB 1.857 40.880 39.000 0.037 0.000 1.227 67 F HN -0.156 nan 8.300 nan 0.000 0.478 68 S N 1.263 117.088 115.700 0.209 0.000 2.608 68 S HA 0.378 4.848 4.470 0.000 0.000 0.291 68 S C -0.989 173.617 174.600 0.010 0.000 1.146 68 S CA -0.585 57.676 58.200 0.103 0.000 1.043 68 S CB 1.396 64.622 63.200 0.043 0.000 1.037 68 S HN 0.697 nan 8.310 nan 0.000 0.520 69 Q N 2.674 122.384 119.800 -0.149 0.000 2.325 69 Q HA 0.651 4.991 4.340 0.000 0.000 0.262 69 Q C -1.745 174.234 176.000 -0.035 0.000 0.968 69 Q CA -0.573 55.052 55.803 -0.296 0.000 0.877 69 Q CB 1.550 29.870 28.738 -0.697 0.000 1.253 69 Q HN 0.596 nan 8.270 nan 0.000 0.448 70 V N 2.880 122.639 119.914 -0.258 0.000 2.777 70 V HA 0.888 5.008 4.120 0.000 0.000 0.306 70 V C -1.524 174.333 176.094 -0.395 0.000 1.112 70 V CA -0.184 61.950 62.300 -0.277 0.000 0.917 70 V CB 1.852 33.590 31.823 -0.142 0.000 1.018 70 V HN 0.911 nan 8.190 nan 0.000 0.426 71 A N 4.957 127.626 122.820 -0.251 0.000 2.414 71 A HA 0.996 5.316 4.320 0.000 0.000 0.278 71 A C -1.257 176.180 177.584 -0.246 0.000 1.228 71 A CA -0.683 51.250 52.037 -0.173 0.000 0.857 71 A CB 2.159 21.087 19.000 -0.119 0.000 1.389 71 A HN 1.128 nan 8.150 nan 0.000 0.452 72 V N -0.621 119.153 119.914 -0.233 0.000 2.735 72 V HA 0.707 4.827 4.120 0.000 0.000 0.310 72 V C -1.082 174.908 176.094 -0.173 0.000 1.061 72 V CA -0.398 61.664 62.300 -0.398 0.000 0.913 72 V CB 1.794 33.345 31.823 -0.454 0.000 1.005 72 V HN 0.975 nan 8.190 nan 0.000 0.428 73 V N 3.425 123.241 119.914 -0.163 0.000 2.971 73 V HA 0.789 4.909 4.120 0.000 0.000 0.309 73 V C 0.382 176.433 176.094 -0.070 0.000 1.130 73 V CA 0.012 62.276 62.300 -0.060 0.000 0.964 73 V CB 2.236 34.056 31.823 -0.005 0.000 1.029 73 V HN 1.047 nan 8.190 nan 0.000 0.427 74 G N 4.484 113.262 108.800 -0.036 0.000 2.305 74 G HA2 0.137 4.097 3.960 0.000 0.000 0.243 74 G HA3 0.137 4.097 3.960 0.000 0.000 0.243 74 G C 0.894 175.760 174.900 -0.056 0.000 1.288 74 G CA 0.375 45.451 45.100 -0.040 0.000 0.901 74 G HN 1.123 nan 8.290 nan 0.000 0.516 75 R N 1.765 122.219 120.500 -0.076 0.000 2.159 75 R HA -0.133 4.207 4.340 0.000 0.000 0.237 75 R C 1.325 177.576 176.300 -0.082 0.000 1.131 75 R CA 1.682 57.730 56.100 -0.087 0.000 0.982 75 R CB -0.256 29.985 30.300 -0.099 0.000 0.868 75 R HN 0.565 nan 8.270 nan 0.000 0.453 76 D N 1.212 121.577 120.400 -0.060 0.000 2.371 76 D HA -0.070 4.570 4.640 0.000 0.000 0.221 76 D C 1.337 177.607 176.300 -0.050 0.000 0.986 76 D CA 1.027 54.998 54.000 -0.048 0.000 0.899 76 D CB 0.168 40.952 40.800 -0.028 0.000 0.902 76 D HN 0.415 nan 8.370 nan 0.000 0.530 77 A N 0.077 122.867 122.820 -0.050 0.000 2.275 77 A HA 0.222 4.542 4.320 0.000 0.000 0.212 77 A C 0.854 178.401 177.584 -0.062 0.000 1.201 77 A CA -0.269 51.742 52.037 -0.043 0.000 0.843 77 A CB -0.035 18.953 19.000 -0.020 0.000 0.873 77 A HN 0.300 nan 8.150 nan 0.000 0.492 78 L N 0.517 121.677 121.223 -0.104 0.000 2.307 78 L HA 0.607 4.947 4.340 0.000 0.000 0.284 78 L C -0.905 175.842 176.870 -0.205 0.000 1.023 78 L CA -0.038 54.702 54.840 -0.166 0.000 0.810 78 L CB 1.334 43.252 42.059 -0.234 0.000 1.231 78 L HN 0.387 nan 8.230 nan 0.000 0.423 79 E N 3.684 123.763 120.200 -0.200 0.000 2.291 79 E HA 0.370 4.721 4.350 0.000 0.000 0.276 79 E C -1.626 174.862 176.600 -0.187 0.000 0.896 79 E CA -0.654 55.635 56.400 -0.186 0.000 0.774 79 E CB 2.426 32.057 29.700 -0.115 0.000 1.227 79 E HN 0.437 nan 8.360 nan 0.000 0.413 80 V N 6.319 126.119 119.914 -0.189 0.000 2.508 80 V HA 0.086 4.206 4.120 0.000 0.000 0.281 80 V C 1.025 177.072 176.094 -0.080 0.000 1.041 80 V CA 0.289 62.515 62.300 -0.123 0.000 1.016 80 V CB 0.918 32.698 31.823 -0.073 0.000 0.984 80 V HN 0.789 nan 8.190 nan 0.000 0.478 81 L N 2.996 124.177 121.223 -0.071 0.000 2.467 81 L HA 0.403 4.743 4.340 0.000 0.000 0.213 81 L C 0.830 177.677 176.870 -0.037 0.000 1.053 81 L CA 0.539 55.345 54.840 -0.057 0.000 0.847 81 L CB 0.293 42.311 42.059 -0.068 0.000 1.075 81 L HN 0.616 nan 8.230 nan 0.000 0.479 82 E N -1.130 119.050 120.200 -0.034 0.000 2.433 82 E HA 0.457 4.807 4.350 0.000 0.000 0.273 82 E C -0.201 176.395 176.600 -0.007 0.000 0.950 82 E CA -0.252 56.139 56.400 -0.016 0.000 0.796 82 E CB 1.972 31.666 29.700 -0.009 0.000 1.330 82 E HN 0.083 nan 8.360 nan 0.000 0.455 83 G N 0.510 109.312 108.800 0.003 0.000 2.221 83 G HA2 -0.323 3.637 3.960 0.000 0.000 0.265 83 G HA3 -0.323 3.637 3.960 0.000 0.000 0.265 83 G C 0.751 175.662 174.900 0.018 0.000 1.041 83 G CA 0.576 45.682 45.100 0.010 0.000 0.807 83 G HN 0.581 nan 8.290 nan 0.000 0.502 84 A N 0.198 123.029 122.820 0.020 0.000 2.015 84 A HA 0.090 4.410 4.320 0.000 0.000 0.219 84 A C 2.232 179.838 177.584 0.036 0.000 1.163 84 A CA 1.966 54.024 52.037 0.036 0.000 0.646 84 A CB -0.181 18.838 19.000 0.031 0.000 0.806 84 A HN 0.919 nan 8.150 nan 0.000 0.448 85 E N 0.932 121.146 120.200 0.023 0.000 2.204 85 E HA -0.199 4.151 4.350 0.000 0.000 0.194 85 E C 1.347 177.955 176.600 0.015 0.000 0.989 85 E CA 1.453 57.864 56.400 0.018 0.000 0.824 85 E CB -0.356 29.352 29.700 0.013 0.000 0.756 85 E HN 0.608 nan 8.360 nan 0.000 0.477 86 K N 0.270 120.679 120.400 0.014 0.000 2.418 86 K HA 0.192 4.512 4.320 0.000 0.000 0.195 86 K C 0.691 177.294 176.600 0.005 0.000 1.035 86 K CA 0.009 56.300 56.287 0.008 0.000 1.003 86 K CB 0.161 32.665 32.500 0.007 0.000 0.793 86 K HN 0.115 nan 8.250 nan 0.000 0.494 87 L N 1.783 123.018 121.223 0.020 0.000 2.399 87 L HA 0.186 4.526 4.340 0.000 0.000 0.266 87 L C 0.116 176.983 176.870 -0.004 0.000 1.114 87 L CA -0.405 54.445 54.840 0.018 0.000 0.804 87 L CB 0.987 43.091 42.059 0.075 0.000 1.146 87 L HN 0.164 nan 8.230 nan 0.000 0.451 88 E N 1.788 121.954 120.200 -0.055 0.000 2.367 88 E HA 0.540 4.890 4.350 0.000 0.000 0.273 88 E C -1.237 175.235 176.600 -0.213 0.000 0.903 88 E CA -0.886 55.455 56.400 -0.098 0.000 0.764 88 E CB 2.182 31.834 29.700 -0.081 0.000 1.252 88 E HN 0.375 nan 8.360 nan 0.000 0.446 89 I N 3.030 123.433 120.570 -0.278 0.000 2.371 89 I HA 0.030 4.200 4.170 0.000 0.000 0.290 89 I C 1.174 177.124 176.117 -0.278 0.000 1.028 89 I CA -0.386 60.657 61.300 -0.430 0.000 1.345 89 I CB 1.464 39.208 38.000 -0.427 0.000 1.407 89 I HN 0.545 nan 8.210 nan 0.000 0.501 90 V N 4.902 124.642 119.914 -0.290 0.000 2.270 90 V HA -0.163 3.957 4.120 0.000 0.000 0.245 90 V C 0.745 176.759 176.094 -0.133 0.000 1.043 90 V CA 1.617 63.799 62.300 -0.196 0.000 1.014 90 V CB -0.527 31.171 31.823 -0.208 0.000 0.645 90 V HN 0.868 nan 8.190 nan 0.000 0.447 91 N N -1.035 117.583 118.700 -0.138 0.000 2.558 91 N HA 0.413 5.153 4.740 0.000 0.000 0.285 91 N C 0.143 175.589 175.510 -0.106 0.000 1.112 91 N CA 0.319 53.310 53.050 -0.098 0.000 0.857 91 N CB 1.654 40.100 38.487 -0.068 0.000 1.376 91 N HN 0.120 nan 8.380 nan 0.000 0.526 92 A N 2.540 125.303 122.820 -0.096 0.000 2.168 92 A HA 0.002 4.322 4.320 0.000 0.000 0.215 92 A C 1.060 178.616 177.584 -0.047 0.000 1.152 92 A CA 0.961 52.950 52.037 -0.081 0.000 0.716 92 A CB 0.031 18.990 19.000 -0.068 0.000 0.794 92 A HN 0.657 nan 8.150 nan 0.000 0.465 93 E N -0.077 120.099 120.200 -0.039 0.000 2.481 93 E HA 0.275 4.625 4.350 0.000 0.000 0.198 93 E C 0.631 177.221 176.600 -0.016 0.000 1.027 93 E CA 0.431 56.819 56.400 -0.020 0.000 0.900 93 E CB -0.047 29.644 29.700 -0.015 0.000 0.993 93 E HN 0.530 nan 8.360 nan 0.000 0.482 94 A N 2.578 125.378 122.820 -0.033 0.000 2.371 94 A HA 0.290 4.610 4.320 0.000 0.000 0.257 94 A C -1.429 176.143 177.584 -0.020 0.000 1.089 94 A CA -1.041 50.979 52.037 -0.029 0.000 0.794 94 A CB 0.273 19.242 19.000 -0.051 0.000 1.029 94 A HN -0.159 nan 8.150 nan 0.000 0.488 95 P HA -0.080 nan 4.420 nan 0.000 0.216 95 P C -0.104 177.129 177.300 -0.111 0.000 1.150 95 P CA 1.212 64.321 63.100 0.015 0.000 0.843 95 P CB -0.014 31.779 31.700 0.154 0.000 0.787 96 I N -0.280 120.212 120.570 -0.131 0.000 2.355 96 I HA 0.188 4.358 4.170 0.000 0.000 0.288 96 I C 0.167 176.218 176.117 -0.110 0.000 0.999 96 I CA -0.642 60.557 61.300 -0.168 0.000 1.163 96 I CB 1.371 39.179 38.000 -0.320 0.000 1.316 96 I HN -0.218 nan 8.210 nan 0.000 0.454 97 Q N 6.652 126.407 119.800 -0.075 0.000 2.349 97 Q HA 0.391 4.731 4.340 0.000 0.000 0.254 97 Q C -0.660 175.241 176.000 -0.164 0.000 0.980 97 Q CA -0.527 55.200 55.803 -0.128 0.000 0.924 97 Q CB 1.465 30.138 28.738 -0.109 0.000 1.209 97 Q HN 0.490 nan 8.270 nan 0.000 0.445 98 R N 2.226 122.588 120.500 -0.230 0.000 2.254 98 R HA 0.280 4.620 4.340 0.000 0.000 0.318 98 R C -0.435 175.589 176.300 -0.459 0.000 1.031 98 R CA -0.417 55.534 56.100 -0.248 0.000 0.905 98 R CB 0.931 31.122 30.300 -0.181 0.000 1.050 98 R HN 0.536 nan 8.270 nan 0.000 0.456 99 H N 3.337 122.113 119.070 -0.489 0.000 2.488 99 H HA 0.268 4.824 4.556 0.000 0.000 0.322 99 H C -0.067 175.040 175.328 -0.369 0.000 1.078 99 H CA -0.432 55.331 56.048 -0.474 0.000 1.260 99 H CB 1.820 31.142 29.762 -0.733 0.000 1.425 99 H HN 0.285 nan 8.280 nan 0.000 0.471 100 R N 2.864 123.231 120.500 -0.222 0.000 2.686 100 R HA 0.221 4.561 4.340 0.000 0.000 0.283 100 R C -0.977 175.263 176.300 -0.100 0.000 0.978 100 R CA -0.602 55.377 56.100 -0.202 0.000 0.897 100 R CB 1.933 32.038 30.300 -0.324 0.000 1.192 100 R HN 0.664 nan 8.270 nan 0.000 0.457 101 C N 5.903 125.159 119.300 -0.072 0.000 2.629 101 C HA 0.203 4.663 4.460 0.000 0.000 0.410 101 C C 2.008 176.980 174.990 -0.030 0.000 1.339 101 C CA -0.430 58.562 59.018 -0.043 0.000 1.810 101 C CB -0.167 27.546 27.740 -0.044 0.000 2.549 101 C HN 0.992 nan 8.230 nan 0.000 0.589 102 R N 3.348 123.835 120.500 -0.023 0.000 2.127 102 R HA -0.104 4.237 4.340 0.000 0.000 0.238 102 R C 0.809 177.108 176.300 -0.002 0.000 1.134 102 R CA 1.868 57.960 56.100 -0.013 0.000 0.975 102 R CB -0.264 30.028 30.300 -0.013 0.000 0.865 102 R HN 0.745 nan 8.270 nan 0.000 0.447 103 D N 0.797 121.197 120.400 -0.000 0.000 2.240 103 D HA -0.018 4.622 4.640 0.000 0.000 0.206 103 D C 1.887 178.196 176.300 0.014 0.000 0.963 103 D CA 1.283 55.287 54.000 0.007 0.000 0.863 103 D CB 0.244 41.048 40.800 0.006 0.000 0.973 103 D HN 0.500 nan 8.370 nan 0.000 0.501 104 C N -1.698 117.608 119.300 0.010 0.000 3.364 104 C HA 0.658 5.118 4.460 0.000 0.000 0.340 104 C C 1.838 176.854 174.990 0.043 0.000 1.336 104 C CA 0.493 59.525 59.018 0.023 0.000 1.778 104 C CB 0.508 28.252 27.740 0.008 0.000 2.398 104 C HN 0.362 nan 8.230 nan 0.000 0.667 105 G N 1.189 110.005 108.800 0.026 0.000 2.176 105 G HA2 -0.208 3.752 3.960 0.000 0.000 0.253 105 G HA3 -0.208 3.752 3.960 0.000 0.000 0.253 105 G C -0.022 174.897 174.900 0.032 0.000 0.979 105 G CA 0.259 45.407 45.100 0.080 0.000 0.641 105 G HN 0.825 nan 8.290 nan 0.000 0.530 106 V N 2.268 122.053 119.914 -0.215 0.000 2.572 106 V HA 0.239 4.359 4.120 0.000 0.000 0.291 106 V C 0.862 176.698 176.094 -0.430 0.000 1.039 106 V CA -0.211 61.615 62.300 -0.790 0.000 1.055 106 V CB 0.722 32.124 31.823 -0.701 0.000 0.969 106 V HN 0.399 nan 8.190 nan 0.000 0.482 107 H N 5.830 124.487 119.070 -0.688 0.000 2.620 107 H HA 0.221 4.777 4.556 0.000 0.000 0.313 107 H C 0.337 175.608 175.328 -0.095 0.000 1.075 107 H CA -0.881 55.056 56.048 -0.185 0.000 1.397 107 H CB 1.377 31.200 29.762 0.102 0.000 1.446 107 H HN 0.522 nan 8.280 nan 0.000 0.493 108 M N 2.992 122.639 119.600 0.078 0.000 2.545 108 M HA 0.041 4.521 4.480 0.000 0.000 0.264 108 M C 0.005 176.479 176.300 0.290 0.000 1.155 108 M CA 0.947 56.327 55.300 0.132 0.000 1.162 108 M CB -0.144 32.538 32.600 0.136 0.000 1.330 108 M HN 0.618 nan 8.290 nan 0.000 0.479 109 Y N -2.569 117.767 120.300 0.059 0.000 2.871 109 Y HA 0.679 5.229 4.550 0.000 0.000 0.331 109 Y C -0.688 175.302 175.900 0.149 0.000 1.378 109 Y CA -1.737 56.396 58.100 0.055 0.000 1.079 109 Y CB 0.702 39.145 38.460 -0.028 0.000 1.441 109 Y HN -0.111 nan 8.280 nan 0.000 0.446 110 G N 1.076 109.997 108.800 0.201 0.000 2.733 110 G HA2 0.571 4.531 3.960 0.000 0.000 0.289 110 G HA3 0.571 4.531 3.960 0.000 0.000 0.289 110 G C -2.313 172.749 174.900 0.270 0.000 1.473 110 G CA -1.112 44.074 45.100 0.144 0.000 1.123 110 G HN 0.788 nan 8.290 nan 0.000 0.544 111 R N 2.419 123.049 120.500 0.216 0.000 2.562 111 R HA 0.649 4.989 4.340 0.000 0.000 0.298 111 R C -0.791 175.588 176.300 0.131 0.000 0.961 111 R CA -0.868 55.369 56.100 0.228 0.000 0.881 111 R CB 1.390 31.861 30.300 0.286 0.000 1.159 111 R HN 0.395 nan 8.270 nan 0.000 0.450 112 I N 4.433 125.069 120.570 0.110 0.000 2.291 112 I HA 0.096 4.266 4.170 0.000 0.000 0.292 112 I C 0.797 177.046 176.117 0.219 0.000 1.064 112 I CA -0.101 61.241 61.300 0.069 0.000 1.269 112 I CB 1.572 39.579 38.000 0.011 0.000 1.418 112 I HN 0.665 nan 8.210 nan 0.000 0.485 113 E N 3.341 123.660 120.200 0.199 0.000 2.250 113 E HA -0.013 4.337 4.350 0.000 0.000 0.192 113 E C 0.601 177.341 176.600 0.233 0.000 0.986 113 E CA 0.328 56.879 56.400 0.251 0.000 0.849 113 E CB -0.009 29.780 29.700 0.148 0.000 0.797 113 E HN 0.498 nan 8.360 nan 0.000 0.482 114 N N 1.957 120.765 118.700 0.180 0.000 2.416 114 N HA -0.003 4.737 4.740 0.000 0.000 0.265 114 N C 0.703 176.205 175.510 -0.014 0.000 1.195 114 N CA 0.066 53.169 53.050 0.088 0.000 0.943 114 N CB 0.473 39.038 38.487 0.128 0.000 1.115 114 N HN 0.003 nan 8.380 nan 0.000 0.481 115 R N 1.899 122.179 120.500 -0.367 0.000 2.249 115 R HA -0.100 4.240 4.340 0.000 0.000 0.230 115 R C 0.110 176.280 176.300 -0.217 0.000 1.121 115 R CA 1.107 56.746 56.100 -0.769 0.000 0.997 115 R CB 0.229 30.157 30.300 -0.621 0.000 0.867 115 R HN 0.571 nan 8.270 nan 0.000 0.465 116 D N -1.043 119.350 120.400 -0.011 0.000 2.360 116 D HA -0.043 4.597 4.640 0.000 0.000 0.210 116 D C 0.227 176.635 176.300 0.179 0.000 1.047 116 D CA 0.180 54.255 54.000 0.126 0.000 0.854 116 D CB -0.047 40.801 40.800 0.081 0.000 0.936 116 D HN 0.193 nan 8.370 nan 0.000 0.514 117 H N 2.915 122.019 119.070 0.058 0.000 3.070 117 H HA -0.018 4.538 4.556 0.000 0.000 0.313 117 H C -1.325 173.846 175.328 -0.262 0.000 0.997 117 H CA -0.770 55.271 56.048 -0.013 0.000 1.438 117 H CB 1.567 31.402 29.762 0.121 0.000 1.455 117 H HN -0.115 nan 8.280 nan 0.000 0.575 118 P HA -0.176 nan 4.420 nan 0.000 0.220 118 P C 0.570 177.563 177.300 -0.510 0.000 1.144 118 P CA 1.415 63.811 63.100 -1.174 0.000 0.800 118 P CB -0.105 30.954 31.700 -1.069 0.000 0.772 119 F N -3.496 116.607 119.950 0.255 0.000 2.639 119 F HA 0.190 4.717 4.527 0.000 0.000 0.302 119 F C 1.014 176.963 175.800 0.248 0.000 1.097 119 F CA -1.169 57.008 58.000 0.296 0.000 1.294 119 F CB -0.400 38.868 39.000 0.447 0.000 1.027 119 F HN -0.231 nan 8.300 nan 0.000 0.550 120 Y N 1.831 122.312 120.300 0.302 0.000 2.881 120 Y HA 0.226 4.776 4.550 0.000 0.000 0.335 120 Y C 1.170 177.177 175.900 0.179 0.000 1.263 120 Y CA 0.903 59.125 58.100 0.203 0.000 1.572 120 Y CB 0.258 38.815 38.460 0.162 0.000 1.237 120 Y HN 0.375 nan 8.280 nan 0.000 0.568 121 G N 4.234 112.606 108.800 -0.714 0.000 2.195 121 G HA2 -0.195 3.765 3.960 0.000 0.000 0.224 121 G HA3 -0.195 3.765 3.960 0.000 0.000 0.224 121 G C -0.821 173.988 174.900 -0.152 0.000 0.990 121 G CA -0.054 44.789 45.100 -0.429 0.000 0.639 121 G HN 0.547 nan 8.290 nan 0.000 0.514 122 L N 1.626 122.815 121.223 -0.056 0.000 2.307 122 L HA 0.624 4.964 4.340 0.000 0.000 0.284 122 L C -0.272 176.576 176.870 -0.037 0.000 1.023 122 L CA -0.874 53.925 54.840 -0.067 0.000 0.810 122 L CB 1.250 43.248 42.059 -0.101 0.000 1.231 122 L HN 0.013 nan 8.230 nan 0.000 0.423 123 D N 1.768 122.128 120.400 -0.066 0.000 2.294 123 D HA 0.469 5.109 4.640 0.000 0.000 0.250 123 D C -0.677 175.544 176.300 -0.132 0.000 1.058 123 D CA 0.152 54.184 54.000 0.053 0.000 0.950 123 D CB 1.099 41.925 40.800 0.044 0.000 1.158 123 D HN 0.069 nan 8.370 nan 0.000 0.453 124 F N 0.397 120.343 119.950 -0.006 0.000 2.458 124 F HA 0.450 4.977 4.527 0.000 0.000 0.336 124 F C 0.234 175.962 175.800 -0.120 0.000 1.114 124 F CA -0.907 57.049 58.000 -0.074 0.000 0.987 124 F CB 1.498 40.456 39.000 -0.071 0.000 1.130 124 F HN -0.024 nan 8.300 nan 0.000 0.458 125 V N -0.360 119.476 119.914 -0.130 0.000 2.971 125 V HA 0.514 4.634 4.120 0.000 0.000 0.309 125 V C -0.963 174.895 176.094 -0.393 0.000 1.130 125 V CA -0.882 61.288 62.300 -0.216 0.000 0.964 125 V CB 2.060 33.797 31.823 -0.145 0.000 1.029 125 V HN 0.705 nan 8.190 nan 0.000 0.427 126 H N 3.192 122.247 119.070 -0.025 0.000 2.914 126 H HA 0.257 4.813 4.556 0.000 0.000 0.264 126 H C 1.311 176.537 175.328 -0.171 0.000 1.433 126 H CA 0.488 56.521 56.048 -0.026 0.000 1.342 126 H CB 1.007 30.865 29.762 0.160 0.000 1.582 126 H HN 1.006 nan 8.280 nan 0.000 0.525 127 T N -1.019 113.363 114.554 -0.287 0.000 3.051 127 T HA -0.171 4.179 4.350 0.000 0.000 0.269 127 T C 1.534 175.972 174.700 -0.437 0.000 1.127 127 T CA 0.795 62.472 62.100 -0.706 0.000 1.107 127 T CB -0.006 68.162 68.868 -1.167 0.000 0.898 127 T HN 0.678 nan 8.240 nan 0.000 0.517 128 E N 1.497 121.633 120.200 -0.107 0.000 2.331 128 E HA -0.111 4.239 4.350 0.000 0.000 0.199 128 E C 1.806 178.450 176.600 0.074 0.000 1.008 128 E CA 0.758 57.188 56.400 0.050 0.000 0.843 128 E CB -0.709 29.123 29.700 0.220 0.000 0.761 128 E HN 0.531 nan 8.360 nan 0.000 0.507 129 L N 1.254 122.501 121.223 0.040 0.000 2.554 129 L HA 0.075 4.415 4.340 0.000 0.000 0.226 129 L C 1.406 178.343 176.870 0.112 0.000 1.137 129 L CA -0.092 54.783 54.840 0.058 0.000 0.863 129 L CB 0.060 42.123 42.059 0.007 0.000 0.985 129 L HN 0.045 nan 8.230 nan 0.000 0.451 130 S N -0.771 114.979 115.700 0.083 0.000 2.585 130 S HA 0.101 4.571 4.470 0.000 0.000 0.277 130 S C 0.756 175.515 174.600 0.265 0.000 1.241 130 S CA -0.695 57.664 58.200 0.265 0.000 1.041 130 S CB 1.227 64.689 63.200 0.437 0.000 0.987 130 S HN 0.118 nan 8.310 nan 0.000 0.512 131 D N 1.855 122.416 120.400 0.267 0.000 2.333 131 D HA 0.079 4.719 4.640 0.000 0.000 0.208 131 D C -0.114 176.317 176.300 0.218 0.000 0.984 131 D CA 0.604 54.708 54.000 0.174 0.000 0.873 131 D CB 0.240 41.081 40.800 0.069 0.000 0.935 131 D HN 0.632 nan 8.370 nan 0.000 0.521 132 E N 1.128 121.528 120.200 0.334 0.000 2.343 132 E HA 0.199 4.549 4.350 0.000 0.000 0.269 132 E C -0.189 176.598 176.600 0.311 0.000 1.047 132 E CA -0.133 56.447 56.400 0.299 0.000 0.874 132 E CB 1.045 30.937 29.700 0.320 0.000 1.033 132 E HN -0.076 nan 8.360 nan 0.000 0.409 133 D N -0.031 120.446 120.400 0.129 0.000 2.326 133 D HA 0.542 5.182 4.640 0.000 0.000 0.248 133 D C 0.776 176.879 176.300 -0.329 0.000 1.001 133 D CA -0.190 53.819 54.000 0.015 0.000 0.961 133 D CB 1.780 42.596 40.800 0.026 0.000 1.183 133 D HN 0.560 nan 8.370 nan 0.000 0.502 134 G N 0.093 108.579 108.800 -0.524 0.000 2.227 134 G HA2 -0.190 3.770 3.960 0.000 0.000 0.168 134 G HA3 -0.190 3.770 3.960 0.000 0.000 0.168 134 G C -0.324 173.766 174.900 -1.350 0.000 1.006 134 G CA -0.723 43.879 45.100 -0.830 0.000 0.684 134 G HN 0.391 nan 8.290 nan 0.000 0.489 135 W N 2.147 122.805 121.300 -1.071 0.000 2.209 135 W HA 0.480 5.140 4.660 0.000 0.000 0.344 135 W C 1.360 177.667 176.519 -0.354 0.000 1.285 135 W CA 0.698 57.644 57.345 -0.666 0.000 1.267 135 W CB 0.583 29.853 29.460 -0.316 0.000 1.167 135 W HN 0.339 nan 8.180 nan 0.000 0.574 136 S N 2.492 118.233 115.700 0.069 0.000 2.568 136 S HA 0.514 4.984 4.470 0.000 0.000 0.282 136 S C -0.001 174.615 174.600 0.028 0.000 1.338 136 S CA -0.321 57.895 58.200 0.027 0.000 1.045 136 S CB 0.399 63.627 63.200 0.047 0.000 0.873 136 S HN 0.590 nan 8.310 nan 0.000 0.516 137 A N 4.645 127.467 122.820 0.003 0.000 2.295 137 A HA 0.760 5.080 4.320 0.000 0.000 0.318 137 A C -2.469 175.107 177.584 -0.013 0.000 1.134 137 A CA -2.088 49.945 52.037 -0.007 0.000 0.827 137 A CB 0.149 19.143 19.000 -0.009 0.000 1.136 137 A HN 0.770 nan 8.150 nan 0.000 0.493 138 P HA 0.161 nan 4.420 nan 0.000 0.269 138 P C -0.374 176.917 177.300 -0.015 0.000 1.209 138 P CA 0.412 63.467 63.100 -0.075 0.000 0.776 138 P CB 0.844 32.465 31.700 -0.132 0.000 0.876 139 E N 0.783 120.997 120.200 0.024 0.000 2.508 139 E HA 0.188 4.538 4.350 0.000 0.000 0.217 139 E C 0.017 176.812 176.600 0.325 0.000 0.896 139 E CA 0.145 56.663 56.400 0.196 0.000 1.118 139 E CB 0.268 30.183 29.700 0.358 0.000 1.133 139 E HN 0.564 nan 8.360 nan 0.000 0.526 140 F N -1.625 118.395 119.950 0.115 0.000 2.877 140 F HA 0.748 5.275 4.527 0.000 0.000 0.319 140 F C -1.793 174.071 175.800 0.107 0.000 1.174 140 F CA -1.729 56.343 58.000 0.119 0.000 0.903 140 F CB 0.826 39.975 39.000 0.249 0.000 1.357 140 F HN -0.268 nan 8.300 nan 0.000 0.472 141 A N 1.117 124.083 122.820 0.243 0.000 2.318 141 A HA 0.934 5.254 4.320 0.000 0.000 0.317 141 A C -0.889 176.942 177.584 0.412 0.000 1.159 141 A CA -0.227 51.890 52.037 0.133 0.000 0.799 141 A CB 0.737 19.688 19.000 -0.081 0.000 1.194 141 A HN 1.691 nan 8.150 nan 0.000 0.479 142 A N 1.039 124.105 122.820 0.410 0.000 2.330 142 A HA 0.779 5.099 4.320 0.000 0.000 0.329 142 A C -0.239 177.585 177.584 0.401 0.000 1.135 142 A CA -0.625 51.623 52.037 0.353 0.000 0.817 142 A CB -0.159 19.018 19.000 0.294 0.000 1.269 142 A HN 1.554 nan 8.150 nan 0.000 0.469 143 F N 0.391 120.513 119.950 0.287 0.000 3.004 143 F HA -0.212 4.315 4.527 0.000 0.000 0.264 143 F C 1.402 177.297 175.800 0.159 0.000 0.979 143 F CA 0.751 58.863 58.000 0.187 0.000 0.896 143 F CB -2.163 36.921 39.000 0.140 0.000 0.813 143 F HN 0.238 nan 8.300 nan 0.000 0.804 144 V N -0.078 120.035 119.914 0.332 0.000 2.295 144 V HA -0.328 3.792 4.120 0.000 0.000 0.246 144 V C 2.133 178.322 176.094 0.158 0.000 1.049 144 V CA 2.389 64.884 62.300 0.325 0.000 1.024 144 V CB -0.518 31.509 31.823 0.340 0.000 0.648 144 V HN 0.719 nan 8.190 nan 0.000 0.447 145 S N -0.757 115.030 115.700 0.144 0.000 2.469 145 S HA -0.152 4.318 4.470 0.000 0.000 0.238 145 S C 1.845 176.477 174.600 0.054 0.000 0.998 145 S CA 1.454 59.708 58.200 0.090 0.000 0.957 145 S CB -0.424 62.833 63.200 0.094 0.000 0.764 145 S HN 0.487 nan 8.310 nan 0.000 0.514 146 S N 1.939 117.679 115.700 0.067 0.000 2.555 146 S HA 0.172 4.642 4.470 0.000 0.000 0.230 146 S C 1.627 176.184 174.600 -0.071 0.000 0.978 146 S CA 0.789 58.998 58.200 0.016 0.000 0.934 146 S CB -0.642 62.584 63.200 0.043 0.000 0.766 146 S HN 0.834 nan 8.310 nan 0.000 0.533 147 I N -1.350 119.144 120.570 -0.125 0.000 2.761 147 I HA 0.016 4.186 4.170 0.000 0.000 0.261 147 I C 1.692 177.741 176.117 -0.112 0.000 1.198 147 I CA 0.973 62.150 61.300 -0.206 0.000 1.482 147 I CB -0.464 37.323 38.000 -0.355 0.000 1.100 147 I HN 0.135 nan 8.210 nan 0.000 0.445 148 I N 1.912 122.446 120.570 -0.060 0.000 2.286 148 I HA -0.213 3.957 4.170 0.000 0.000 0.248 148 I C 2.380 178.474 176.117 -0.038 0.000 1.115 148 I CA 1.487 62.765 61.300 -0.036 0.000 1.392 148 I CB -0.504 37.489 38.000 -0.012 0.000 1.065 148 I HN 0.258 nan 8.210 nan 0.000 0.418 149 E N 0.215 120.390 120.200 -0.041 0.000 2.333 149 E HA -0.130 4.220 4.350 0.000 0.000 0.198 149 E C 1.732 178.299 176.600 -0.054 0.000 1.007 149 E CA 0.759 57.135 56.400 -0.041 0.000 0.845 149 E CB -0.043 29.633 29.700 -0.040 0.000 0.766 149 E HN 0.293 nan 8.360 nan 0.000 0.507 150 S N -0.861 114.795 115.700 -0.072 0.000 2.597 150 S HA 0.193 4.663 4.470 0.000 0.000 0.224 150 S C 1.025 175.585 174.600 -0.067 0.000 0.955 150 S CA 0.473 58.626 58.200 -0.079 0.000 0.933 150 S CB 0.833 63.965 63.200 -0.113 0.000 0.788 150 S HN 0.502 nan 8.310 nan 0.000 0.488 151 G N 0.635 109.404 108.800 -0.053 0.000 2.163 151 G HA2 -0.213 3.747 3.960 0.000 0.000 0.213 151 G HA3 -0.213 3.747 3.960 0.000 0.000 0.213 151 G C 0.054 174.931 174.900 -0.038 0.000 0.991 151 G CA -0.216 44.860 45.100 -0.041 0.000 0.653 151 G HN 0.367 nan 8.290 nan 0.000 0.518 152 V N 1.222 121.110 119.914 -0.044 0.000 2.555 152 V HA 0.377 4.497 4.120 0.000 0.000 0.286 152 V C 0.783 176.867 176.094 -0.017 0.000 1.044 152 V CA -0.059 62.222 62.300 -0.032 0.000 1.026 152 V CB 1.465 33.264 31.823 -0.039 0.000 0.981 152 V HN 0.399 nan 8.190 nan 0.000 0.480 153 D N 6.923 127.318 120.400 -0.008 0.000 2.425 153 D HA 0.147 4.787 4.640 0.000 0.000 0.247 153 D C -1.243 175.059 176.300 0.003 0.000 1.147 153 D CA -1.245 52.753 54.000 -0.003 0.000 0.879 153 D CB 1.373 42.173 40.800 -0.001 0.000 1.179 153 D HN 0.284 nan 8.370 nan 0.000 0.456 154 P HA -0.146 nan 4.420 nan 0.000 0.225 154 P C 0.907 178.215 177.300 0.012 0.000 1.148 154 P CA 0.760 63.866 63.100 0.010 0.000 0.779 154 P CB -0.033 31.672 31.700 0.009 0.000 0.780 155 S N -0.579 115.127 115.700 0.009 0.000 2.481 155 S HA -0.012 4.458 4.470 0.000 0.000 0.231 155 S C 1.904 176.512 174.600 0.013 0.000 0.996 155 S CA 0.236 58.442 58.200 0.010 0.000 0.942 155 S CB -0.733 62.471 63.200 0.007 0.000 0.768 155 S HN 0.112 nan 8.310 nan 0.000 0.520 156 R N -0.119 120.391 120.500 0.017 0.000 2.307 156 R HA 0.253 4.593 4.340 0.000 0.000 0.199 156 R C 1.580 177.901 176.300 0.034 0.000 1.000 156 R CA 0.415 56.530 56.100 0.024 0.000 1.023 156 R CB -0.199 30.116 30.300 0.025 0.000 0.908 156 R HN 0.396 nan 8.270 nan 0.000 0.473 157 M N 0.300 119.919 119.600 0.032 0.000 2.229 157 M HA -0.115 4.365 4.480 0.000 0.000 0.264 157 M C 1.842 178.166 176.300 0.038 0.000 1.063 157 M CA 1.418 56.744 55.300 0.044 0.000 1.114 157 M CB -0.552 32.071 32.600 0.039 0.000 1.387 157 M HN 0.153 nan 8.290 nan 0.000 0.420 158 E N 0.132 120.345 120.200 0.022 0.000 2.051 158 E HA -0.134 4.216 4.350 0.000 0.000 0.192 158 E C 1.977 178.580 176.600 0.005 0.000 0.991 158 E CA 1.406 57.811 56.400 0.008 0.000 0.799 158 E CB 0.141 29.840 29.700 -0.001 0.000 0.748 158 E HN 0.445 nan 8.360 nan 0.000 0.449 159 A N 0.880 123.708 122.820 0.013 0.000 1.930 159 A HA -0.141 4.179 4.320 0.000 0.000 0.217 159 A C 2.125 179.728 177.584 0.030 0.000 1.175 159 A CA 0.901 52.949 52.037 0.018 0.000 0.627 159 A CB -0.490 18.525 19.000 0.026 0.000 0.815 159 A HN 0.206 nan 8.150 nan 0.000 0.443 160 I N -0.777 119.823 120.570 0.049 0.000 2.142 160 I HA -0.272 3.898 4.170 0.000 0.000 0.240 160 I C 2.762 178.908 176.117 0.047 0.000 1.078 160 I CA 1.392 62.738 61.300 0.076 0.000 1.343 160 I CB -0.269 37.817 38.000 0.143 0.000 1.046 160 I HN 0.276 nan 8.210 nan 0.000 0.405 161 R N 0.502 121.025 120.500 0.038 0.000 2.120 161 R HA -0.130 4.210 4.340 0.000 0.000 0.234 161 R C 2.379 178.663 176.300 -0.027 0.000 1.123 161 R CA 1.330 57.430 56.100 0.001 0.000 0.975 161 R CB -0.451 29.849 30.300 -0.000 0.000 0.866 161 R HN 0.388 nan 8.270 nan 0.000 0.446 162 A N 1.465 124.273 122.820 -0.020 0.000 1.858 162 A HA -0.225 4.095 4.320 0.000 0.000 0.216 162 A C 2.150 179.730 177.584 -0.007 0.000 1.190 162 A CA 1.616 53.635 52.037 -0.030 0.000 0.617 162 A CB -0.462 18.508 19.000 -0.050 0.000 0.827 162 A HN 0.202 nan 8.150 nan 0.000 0.443 163 R N -0.030 120.475 120.500 0.008 0.000 2.105 163 R HA -0.074 4.266 4.340 0.000 0.000 0.239 163 R C 1.843 178.124 176.300 -0.031 0.000 1.135 163 R CA 1.775 57.881 56.100 0.010 0.000 0.967 163 R CB -0.722 29.586 30.300 0.014 0.000 0.861 163 R HN 0.502 nan 8.270 nan 0.000 0.442 164 L N -0.009 121.173 121.223 -0.068 0.000 2.056 164 L HA -0.104 4.236 4.340 0.000 0.000 0.207 164 L C 2.607 179.428 176.870 -0.081 0.000 1.078 164 L CA 1.553 56.322 54.840 -0.117 0.000 0.749 164 L CB -0.372 41.583 42.059 -0.174 0.000 0.901 164 L HN 0.215 nan 8.230 nan 0.000 0.433 165 R N 0.021 120.484 120.500 -0.061 0.000 2.115 165 R HA -0.149 4.191 4.340 0.000 0.000 0.230 165 R C 2.057 178.347 176.300 -0.017 0.000 1.111 165 R CA 1.145 57.217 56.100 -0.045 0.000 0.976 165 R CB -0.291 29.982 30.300 -0.045 0.000 0.870 165 R HN 0.458 nan 8.270 nan 0.000 0.445 166 E N 0.809 121.010 120.200 0.002 0.000 2.153 166 E HA -0.130 4.220 4.350 0.000 0.000 0.194 166 E C 1.678 178.279 176.600 0.002 0.000 0.988 166 E CA 0.843 57.258 56.400 0.025 0.000 0.811 166 E CB 0.019 29.754 29.700 0.057 0.000 0.746 166 E HN 0.291 nan 8.360 nan 0.000 0.466 167 L N -0.724 120.488 121.223 -0.018 0.000 2.554 167 L HA 0.126 4.466 4.340 0.000 0.000 0.226 167 L C 1.385 178.242 176.870 -0.022 0.000 1.137 167 L CA 0.379 55.203 54.840 -0.026 0.000 0.863 167 L CB 0.102 42.131 42.059 -0.050 0.000 0.985 167 L HN 0.294 nan 8.230 nan 0.000 0.451 168 G N 0.551 109.341 108.800 -0.017 0.000 2.143 168 G HA2 -0.274 3.686 3.960 0.000 0.000 0.249 168 G HA3 -0.274 3.686 3.960 0.000 0.000 0.249 168 G C 0.149 175.051 174.900 0.004 0.000 0.981 168 G CA -0.256 44.843 45.100 -0.002 0.000 0.665 168 G HN 0.241 nan 8.290 nan 0.000 0.528 169 L N 1.197 122.403 121.223 -0.028 0.000 2.353 169 L HA 0.449 4.789 4.340 0.000 0.000 0.269 169 L C 0.539 177.380 176.870 -0.049 0.000 1.085 169 L CA -0.888 53.938 54.840 -0.023 0.000 0.938 169 L CB 1.098 43.097 42.059 -0.100 0.000 1.312 169 L HN 0.178 nan 8.230 nan 0.000 0.429 170 E N 6.419 126.600 120.200 -0.031 0.000 2.415 170 E HA 0.074 4.424 4.350 0.000 0.000 0.260 170 E C -2.227 174.125 176.600 -0.414 0.000 1.016 170 E CA -1.500 54.769 56.400 -0.218 0.000 0.924 170 E CB 0.574 30.137 29.700 -0.228 0.000 0.961 170 E HN 0.149 nan 8.360 nan 0.000 0.459 171 P HA 0.066 nan 4.420 nan 0.000 0.276 171 P C -1.241 175.794 177.300 -0.442 0.000 1.243 171 P CA 0.129 63.075 63.100 -0.257 0.000 0.768 171 P CB 0.180 31.816 31.700 -0.107 0.000 0.856 172 Y N 0.627 120.978 120.300 0.085 0.000 2.524 172 Y HA 0.258 4.808 4.550 0.000 0.000 0.344 172 Y C 1.439 177.348 175.900 0.014 0.000 1.012 172 Y CA -0.613 57.497 58.100 0.017 0.000 1.068 172 Y CB 1.532 39.966 38.460 -0.044 0.000 1.249 172 Y HN 0.251 nan 8.280 nan 0.000 0.468 173 D N 0.630 121.117 120.400 0.145 0.000 2.349 173 D HA 0.187 4.828 4.640 0.000 0.000 0.215 173 D C 0.678 176.965 176.300 -0.023 0.000 1.016 173 D CA 0.566 54.624 54.000 0.097 0.000 0.870 173 D CB 0.513 41.376 40.800 0.105 0.000 0.917 173 D HN 0.590 nan 8.370 nan 0.000 0.524 174 A N -0.315 122.375 122.820 -0.217 0.000 3.708 174 A HA 0.624 4.944 4.320 0.000 0.000 0.178 174 A C 0.072 177.185 177.584 -0.785 0.000 1.050 174 A CA -0.377 51.264 52.037 -0.661 0.000 1.245 174 A CB 0.116 18.957 19.000 -0.265 0.000 1.600 174 A HN 0.009 nan 8.150 nan 0.000 0.697 175 L N 0.082 120.993 121.223 -0.520 0.000 2.635 175 L HA 0.428 4.768 4.340 0.000 0.000 0.250 175 L C 0.870 177.389 176.870 -0.586 0.000 1.117 175 L CA -0.578 54.044 54.840 -0.364 0.000 0.834 175 L CB 1.104 43.043 42.059 -0.199 0.000 1.544 175 L HN 0.771 nan 8.230 nan 0.000 0.511 176 S N -0.985 114.143 115.700 -0.954 0.000 2.593 176 S HA 0.162 4.632 4.470 0.000 0.000 0.269 176 S C -2.068 172.000 174.600 -0.887 0.000 1.334 176 S CA -0.989 56.379 58.200 -1.387 0.000 1.015 176 S CB 0.667 62.968 63.200 -1.498 0.000 0.912 176 S HN 0.348 nan 8.310 nan 0.000 0.541 177 P HA -0.027 nan 4.420 nan 0.000 0.215 177 P C -1.505 175.616 177.300 -0.298 0.000 1.157 177 P CA 1.245 64.085 63.100 -0.434 0.000 0.868 177 P CB -1.290 30.224 31.700 -0.309 0.000 0.788 178 P HA -0.182 nan 4.420 nan 0.000 0.215 178 P C 1.622 178.825 177.300 -0.162 0.000 1.163 178 P CA 1.423 64.418 63.100 -0.174 0.000 0.894 178 P CB -0.580 31.037 31.700 -0.139 0.000 0.791 179 L N -2.313 118.772 121.223 -0.230 0.000 2.056 179 L HA -0.154 4.186 4.340 0.000 0.000 0.207 179 L C 2.482 179.296 176.870 -0.095 0.000 1.078 179 L CA 1.243 55.999 54.840 -0.139 0.000 0.749 179 L CB -0.799 41.163 42.059 -0.161 0.000 0.901 179 L HN -0.005 nan 8.230 nan 0.000 0.433 180 M N -0.663 118.838 119.600 -0.165 0.000 2.159 180 M HA -0.179 4.301 4.480 0.000 0.000 0.263 180 M C 1.773 178.012 176.300 -0.102 0.000 1.063 180 M CA 1.536 56.761 55.300 -0.126 0.000 1.110 180 M CB -1.151 31.352 32.600 -0.160 0.000 1.374 180 M HN 0.191 nan 8.290 nan 0.000 0.411 181 D N 0.712 121.048 120.400 -0.106 0.000 2.117 181 D HA -0.020 4.620 4.640 0.000 0.000 0.198 181 D C 2.105 178.369 176.300 -0.060 0.000 0.982 181 D CA 1.602 55.557 54.000 -0.075 0.000 0.828 181 D CB -0.270 40.488 40.800 -0.070 0.000 0.967 181 D HN 0.296 nan 8.370 nan 0.000 0.464 182 A N 1.032 123.816 122.820 -0.060 0.000 1.873 182 A HA -0.209 4.111 4.320 0.000 0.000 0.218 182 A C 2.386 179.918 177.584 -0.087 0.000 1.193 182 A CA 1.355 53.363 52.037 -0.047 0.000 0.629 182 A CB -0.952 18.033 19.000 -0.025 0.000 0.826 182 A HN 0.229 nan 8.150 nan 0.000 0.447 183 I N -0.320 120.161 120.570 -0.148 0.000 2.208 183 I HA -0.314 3.856 4.170 0.000 0.000 0.245 183 I C 2.934 178.993 176.117 -0.097 0.000 1.097 183 I CA 1.196 62.368 61.300 -0.212 0.000 1.363 183 I CB -0.345 37.519 38.000 -0.226 0.000 1.051 183 I HN 0.378 nan 8.210 nan 0.000 0.413 184 A N 0.268 123.048 122.820 -0.066 0.000 1.898 184 A HA -0.172 4.148 4.320 0.000 0.000 0.216 184 A C 2.371 179.942 177.584 -0.021 0.000 1.181 184 A CA 2.189 54.202 52.037 -0.040 0.000 0.620 184 A CB -1.088 17.887 19.000 -0.041 0.000 0.819 184 A HN 0.367 nan 8.150 nan 0.000 0.442 185 T N -0.764 113.779 114.554 -0.018 0.000 2.592 185 T HA -0.286 4.064 4.350 0.000 0.000 0.267 185 T C 1.881 176.583 174.700 0.004 0.000 1.060 185 T CA 1.786 63.881 62.100 -0.008 0.000 1.167 185 T CB -0.665 68.200 68.868 -0.004 0.000 0.863 185 T HN 0.638 nan 8.240 nan 0.000 0.431 186 H N 1.056 120.079 119.070 -0.079 0.000 2.265 186 H HA -0.105 4.451 4.556 0.000 0.000 0.295 186 H C 2.302 177.587 175.328 -0.072 0.000 1.084 186 H CA 1.909 57.909 56.048 -0.079 0.000 1.261 186 H CB -0.332 29.355 29.762 -0.124 0.000 1.360 186 H HN 0.212 nan 8.280 nan 0.000 0.487 187 I N 0.945 121.564 120.570 0.081 0.000 2.151 187 I HA -0.275 3.895 4.170 0.000 0.000 0.243 187 I C 2.930 179.029 176.117 -0.029 0.000 1.080 187 I CA 1.390 62.700 61.300 0.018 0.000 1.339 187 I CB -1.701 36.298 38.000 -0.001 0.000 1.039 187 I HN 0.255 nan 8.210 nan 0.000 0.409 188 A N 0.669 123.470 122.820 -0.033 0.000 1.929 188 A HA -0.166 4.154 4.320 0.000 0.000 0.216 188 A C 2.387 179.939 177.584 -0.054 0.000 1.176 188 A CA 1.248 53.263 52.037 -0.037 0.000 0.628 188 A CB -0.420 18.562 19.000 -0.029 0.000 0.816 188 A HN 0.355 nan 8.150 nan 0.000 0.444 189 K N -0.765 119.589 120.400 -0.077 0.000 2.057 189 K HA -0.122 4.198 4.320 0.000 0.000 0.207 189 K C 2.329 178.859 176.600 -0.116 0.000 1.049 189 K CA 1.505 57.733 56.287 -0.098 0.000 0.931 189 K CB -0.140 32.286 32.500 -0.123 0.000 0.714 189 K HN 0.409 nan 8.250 nan 0.000 0.440 190 R N 0.771 121.179 120.500 -0.155 0.000 2.115 190 R HA -0.080 4.260 4.340 0.000 0.000 0.230 190 R C 1.981 178.239 176.300 -0.069 0.000 1.111 190 R CA 1.718 57.739 56.100 -0.131 0.000 0.976 190 R CB 0.054 30.265 30.300 -0.147 0.000 0.870 190 R HN 0.180 nan 8.270 nan 0.000 0.445 191 S N -1.804 113.864 115.700 -0.053 0.000 2.556 191 S HA 0.175 4.645 4.470 0.000 0.000 0.216 191 S C 1.227 175.808 174.600 -0.032 0.000 0.970 191 S CA 0.297 58.476 58.200 -0.035 0.000 0.912 191 S CB 0.857 64.042 63.200 -0.026 0.000 0.790 191 S HN 0.527 nan 8.310 nan 0.000 0.504 192 G N 0.830 109.606 108.800 -0.040 0.000 2.184 192 G HA2 -0.298 3.662 3.960 0.000 0.000 0.264 192 G HA3 -0.298 3.662 3.960 0.000 0.000 0.264 192 G C 1.047 175.931 174.900 -0.028 0.000 0.975 192 G CA 0.163 45.242 45.100 -0.033 0.000 0.642 192 G HN 1.265 nan 8.290 nan 0.000 0.536 193 A N -0.827 121.977 122.820 -0.027 0.000 2.015 193 A HA 0.498 4.818 4.320 0.000 0.000 0.219 193 A C 1.226 178.796 177.584 -0.022 0.000 1.163 193 A CA 1.309 53.333 52.037 -0.022 0.000 0.646 193 A CB 0.079 19.067 19.000 -0.020 0.000 0.806 193 A HN 0.796 nan 8.150 nan 0.000 0.448 194 L N -0.301 120.906 121.223 -0.027 0.000 2.346 194 L HA 0.557 4.897 4.340 0.000 0.000 0.276 194 L C 0.152 177.005 176.870 -0.028 0.000 1.006 194 L CA -1.006 53.818 54.840 -0.026 0.000 0.817 194 L CB 1.811 43.853 42.059 -0.028 0.000 1.272 194 L HN 0.195 nan 8.230 nan 0.000 0.421 195 A N 3.742 126.548 122.820 -0.023 0.000 2.526 195 A HA 0.428 4.748 4.320 0.000 0.000 0.267 195 A C 0.913 178.482 177.584 -0.025 0.000 1.095 195 A CA 0.403 52.427 52.037 -0.022 0.000 0.775 195 A CB -0.127 18.863 19.000 -0.016 0.000 1.036 195 A HN 0.935 nan 8.150 nan 0.000 0.510 196 A N 0.000 122.802 122.820 -0.030 0.000 2.254 196 A HA 0.000 4.320 4.320 0.000 0.000 0.244 196 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 196 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486