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 1yli_1_B DATA FIRST_RESID 5 DATA SEQUENCE FTDKNGRQSK GVLLLRTLAM PSDTNANGDI FGGWIMSQMD MGGAILAKEI DATA SEQUENCE AHGRVVTVAV ESMNFIKPIS VGDVVCCYGQ CLKVGRSSIK IKVEVWVKKV DATA SEQUENCE ASEPIGERYC VTDAVFTFVA VDNNGRSRTI PRENNQELEK ALALISEQ 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.489 175.800 -0.519 0.000 0.967 5 F CA 0.000 57.687 58.000 -0.523 0.000 1.383 5 F CB 0.000 38.373 39.000 -1.046 0.000 1.145 6 T N 1.788 116.305 114.554 -0.062 0.000 3.295 6 T HA 0.447 4.809 4.350 0.021 0.000 0.331 6 T C -1.227 173.598 174.700 0.208 0.000 1.142 6 T CA -0.992 61.129 62.100 0.035 0.000 1.078 6 T CB 1.909 70.773 68.868 -0.007 0.000 1.150 6 T HN 0.573 nan 8.240 nan 0.000 0.465 7 D N 1.298 121.882 120.400 0.307 0.000 2.539 7 D HA 0.331 4.984 4.640 0.021 0.000 0.276 7 D C 1.354 177.760 176.300 0.177 0.000 1.206 7 D CA -0.936 53.246 54.000 0.304 0.000 1.081 7 D CB 0.720 41.742 40.800 0.370 0.000 1.142 7 D HN 0.532 nan 8.370 nan 0.000 0.595 8 K N -0.510 119.978 120.400 0.147 0.000 2.211 8 K HA -0.083 4.249 4.320 0.021 0.000 0.203 8 K C 0.838 177.484 176.600 0.076 0.000 1.050 8 K CA 1.172 57.515 56.287 0.094 0.000 0.945 8 K CB -0.569 31.975 32.500 0.072 0.000 0.732 8 K HN 0.351 nan 8.250 nan 0.000 0.451 9 N N 0.246 118.997 118.700 0.084 0.000 2.461 9 N HA 0.063 4.816 4.740 0.021 0.000 0.188 9 N C 0.475 176.028 175.510 0.072 0.000 1.134 9 N CA 0.303 53.393 53.050 0.066 0.000 0.878 9 N CB 0.661 39.183 38.487 0.058 0.000 0.972 9 N HN 0.504 nan 8.380 nan 0.000 0.456 10 G N 1.490 110.345 108.800 0.091 0.000 2.157 10 G HA2 -0.335 3.638 3.960 0.021 0.000 0.248 10 G HA3 -0.335 3.638 3.960 0.021 0.000 0.248 10 G C 0.159 175.120 174.900 0.101 0.000 0.979 10 G CA -0.239 44.910 45.100 0.081 0.000 0.650 10 G HN 0.388 nan 8.290 nan 0.000 0.529 11 R N 0.596 121.190 120.500 0.157 0.000 2.594 11 R HA 0.469 4.821 4.340 0.021 0.000 0.272 11 R C 0.079 176.525 176.300 0.244 0.000 1.074 11 R CA 0.265 56.491 56.100 0.209 0.000 1.105 11 R CB 0.218 30.677 30.300 0.266 0.000 1.008 11 R HN 0.482 nan 8.270 nan 0.000 0.472 12 Q N 1.246 121.126 119.800 0.134 0.000 2.394 12 Q HA 0.246 4.599 4.340 0.021 0.000 0.273 12 Q C -0.653 175.234 176.000 -0.189 0.000 1.089 12 Q CA -0.966 54.772 55.803 -0.108 0.000 0.812 12 Q CB 2.278 30.950 28.738 -0.110 0.000 1.353 12 Q HN 0.792 nan 8.270 nan 0.000 0.438 13 S N 1.238 116.479 115.700 -0.765 0.000 2.558 13 S HA 0.178 4.661 4.470 0.021 0.000 0.288 13 S C -0.355 174.018 174.600 -0.379 0.000 1.318 13 S CA -0.282 57.425 58.200 -0.821 0.000 1.056 13 S CB 0.590 62.664 63.200 -1.877 0.000 0.853 13 S HN 0.421 nan 8.310 nan 0.000 0.505 14 K N 1.404 121.718 120.400 -0.143 0.000 2.259 14 K HA 0.684 5.016 4.320 0.021 0.000 0.252 14 K C 0.551 177.178 176.600 0.045 0.000 0.936 14 K CA -0.084 56.183 56.287 -0.033 0.000 0.810 14 K CB 1.705 34.229 32.500 0.040 0.000 1.143 14 K HN 1.103 nan 8.250 nan 0.000 0.427 15 G N 0.134 108.978 108.800 0.073 0.000 2.582 15 G HA2 -0.190 3.783 3.960 0.021 0.000 0.222 15 G HA3 -0.190 3.783 3.960 0.021 0.000 0.222 15 G C -0.833 174.199 174.900 0.220 0.000 1.311 15 G CA -0.517 44.666 45.100 0.139 0.000 0.915 15 G HN 0.618 nan 8.290 nan 0.000 0.528 16 V N -2.004 118.017 119.914 0.179 0.000 2.612 16 V HA 0.798 4.931 4.120 0.021 0.000 0.301 16 V C 0.765 176.864 176.094 0.009 0.000 1.046 16 V CA -0.744 61.629 62.300 0.121 0.000 0.946 16 V CB 1.576 33.419 31.823 0.033 0.000 1.003 16 V HN 1.595 nan 8.190 nan 0.000 0.459 17 L N 3.717 124.838 121.223 -0.171 0.000 2.477 17 L HA 0.288 4.641 4.340 0.021 0.000 0.272 17 L C 0.612 177.305 176.870 -0.296 0.000 1.157 17 L CA 0.695 55.197 54.840 -0.564 0.000 0.889 17 L CB 0.128 41.910 42.059 -0.462 0.000 1.158 17 L HN 0.786 nan 8.230 nan 0.000 0.473 18 L N 4.882 125.928 121.223 -0.295 0.000 2.262 18 L HA 0.246 4.599 4.340 0.021 0.000 0.197 18 L C 0.119 176.889 176.870 -0.168 0.000 1.073 18 L CA 0.252 54.982 54.840 -0.183 0.000 0.800 18 L CB -0.202 41.764 42.059 -0.154 0.000 0.987 18 L HN 0.427 nan 8.230 nan 0.000 0.470 19 L N -0.300 120.810 121.223 -0.188 0.000 2.422 19 L HA 0.513 4.866 4.340 0.021 0.000 0.264 19 L C -0.710 176.084 176.870 -0.126 0.000 0.984 19 L CA -0.490 54.268 54.840 -0.137 0.000 0.819 19 L CB 2.766 44.747 42.059 -0.130 0.000 1.330 19 L HN 0.027 nan 8.230 nan 0.000 0.410 20 R N 1.363 121.825 120.500 -0.062 0.000 2.468 20 R HA 0.595 4.947 4.340 0.021 0.000 0.302 20 R C -1.634 174.687 176.300 0.035 0.000 1.041 20 R CA -0.159 55.938 56.100 -0.004 0.000 0.899 20 R CB 1.626 31.933 30.300 0.012 0.000 1.167 20 R HN 0.656 nan 8.270 nan 0.000 0.483 21 T N 4.741 119.338 114.554 0.072 0.000 2.886 21 T HA 0.373 4.736 4.350 0.021 0.000 0.292 21 T C -0.335 174.469 174.700 0.173 0.000 1.012 21 T CA -0.634 61.540 62.100 0.124 0.000 0.982 21 T CB 1.520 70.483 68.868 0.159 0.000 1.018 21 T HN 0.349 nan 8.240 nan 0.000 0.451 22 L N 2.322 123.633 121.223 0.147 0.000 2.331 22 L HA 0.553 4.906 4.340 0.021 0.000 0.278 22 L C 0.870 177.815 176.870 0.125 0.000 1.106 22 L CA -0.835 54.080 54.840 0.124 0.000 0.824 22 L CB 0.651 42.752 42.059 0.069 0.000 1.142 22 L HN 0.781 nan 8.230 nan 0.000 0.443 23 A N 6.058 128.927 122.820 0.081 0.000 2.484 23 A HA 0.435 4.768 4.320 0.021 0.000 0.268 23 A C 0.039 177.509 177.584 -0.190 0.000 1.114 23 A CA -0.128 51.811 52.037 -0.164 0.000 0.780 23 A CB -0.082 18.858 19.000 -0.100 0.000 1.061 23 A HN 0.582 nan 8.150 nan 0.000 0.505 24 M N 3.279 122.705 119.600 -0.289 0.000 2.598 24 M HA 0.316 4.809 4.480 0.021 0.000 0.317 24 M C -1.714 174.473 176.300 -0.189 0.000 1.201 24 M CA -2.342 52.854 55.300 -0.173 0.000 0.971 24 M CB 0.926 33.459 32.600 -0.112 0.000 1.657 24 M HN 0.229 nan 8.290 nan 0.000 0.470 25 P HA -0.114 nan 4.420 nan 0.000 0.217 25 P C 0.937 178.178 177.300 -0.098 0.000 1.151 25 P CA 1.520 64.567 63.100 -0.090 0.000 0.849 25 P CB 0.211 31.878 31.700 -0.054 0.000 0.787 26 S N -1.081 114.561 115.700 -0.097 0.000 2.607 26 S HA -0.042 4.440 4.470 0.021 0.000 0.224 26 S C 1.010 175.545 174.600 -0.109 0.000 0.969 26 S CA 0.733 58.889 58.200 -0.072 0.000 0.927 26 S CB -0.571 62.606 63.200 -0.038 0.000 0.772 26 S HN 0.254 nan 8.310 nan 0.000 0.533 27 D N 1.725 121.970 120.400 -0.259 0.000 2.350 27 D HA 0.038 4.691 4.640 0.021 0.000 0.213 27 D C 1.177 177.335 176.300 -0.237 0.000 1.031 27 D CA 0.326 54.032 54.000 -0.490 0.000 0.861 27 D CB 0.074 40.059 40.800 -1.359 0.000 0.926 27 D HN 0.472 nan 8.370 nan 0.000 0.520 28 T N -0.055 114.446 114.554 -0.090 0.000 2.849 28 T HA 0.251 4.614 4.350 0.021 0.000 0.284 28 T C 0.698 175.457 174.700 0.098 0.000 1.004 28 T CA -0.934 61.202 62.100 0.060 0.000 1.021 28 T CB 1.408 70.265 68.868 -0.019 0.000 1.013 28 T HN -0.045 nan 8.240 nan 0.000 0.527 29 N N 0.695 119.393 118.700 -0.003 0.000 2.285 29 N HA 0.260 5.012 4.740 0.021 0.000 0.262 29 N C 1.497 176.911 175.510 -0.161 0.000 1.299 29 N CA -0.041 52.812 53.050 -0.329 0.000 0.930 29 N CB -0.428 37.771 38.487 -0.480 0.000 1.157 29 N HN 0.787 nan 8.380 nan 0.000 0.532 30 A N -0.733 121.986 122.820 -0.168 0.000 2.015 30 A HA -0.167 4.165 4.320 0.021 0.000 0.219 30 A C 1.826 179.368 177.584 -0.071 0.000 1.163 30 A CA 1.538 53.515 52.037 -0.101 0.000 0.646 30 A CB -1.115 17.829 19.000 -0.093 0.000 0.806 30 A HN 0.801 nan 8.150 nan 0.000 0.448 31 N N -0.761 117.897 118.700 -0.071 0.000 2.571 31 N HA 0.116 4.868 4.740 0.021 0.000 0.189 31 N C 1.020 176.512 175.510 -0.031 0.000 1.154 31 N CA 1.261 54.284 53.050 -0.044 0.000 0.907 31 N CB -0.123 38.341 38.487 -0.039 0.000 0.977 31 N HN 0.592 nan 8.380 nan 0.000 0.449 32 G N -0.556 108.224 108.800 -0.034 0.000 2.143 32 G HA2 -0.220 3.753 3.960 0.021 0.000 0.249 32 G HA3 -0.220 3.753 3.960 0.021 0.000 0.249 32 G C -0.752 174.144 174.900 -0.008 0.000 0.981 32 G CA 0.166 45.252 45.100 -0.023 0.000 0.665 32 G HN 0.394 nan 8.290 nan 0.000 0.528 33 D N 0.400 120.806 120.400 0.010 0.000 2.175 33 D HA 0.466 5.118 4.640 0.021 0.000 0.248 33 D C 0.867 177.227 176.300 0.100 0.000 1.047 33 D CA -0.540 53.486 54.000 0.042 0.000 0.883 33 D CB 1.119 41.947 40.800 0.046 0.000 1.180 33 D HN 0.007 nan 8.370 nan 0.000 0.438 34 I N 3.008 123.621 120.570 0.073 0.000 2.517 34 I HA 0.053 4.235 4.170 0.021 0.000 0.285 34 I C 0.225 176.437 176.117 0.159 0.000 1.106 34 I CA -0.110 61.236 61.300 0.077 0.000 1.402 34 I CB -1.028 36.987 38.000 0.026 0.000 1.399 34 I HN 0.219 nan 8.210 nan 0.000 0.535 35 F N 3.454 123.414 119.950 0.016 0.000 2.497 35 F HA 0.725 5.260 4.527 0.014 0.000 0.331 35 F C 1.300 177.053 175.800 -0.079 0.000 1.060 35 F CA -1.294 56.684 58.000 -0.037 0.000 0.989 35 F CB 0.315 39.297 39.000 -0.030 0.000 1.245 35 F HN 0.460 nan 8.300 nan 0.000 0.486 36 G N 0.850 109.495 108.800 -0.258 0.000 2.513 36 G HA2 -0.197 3.775 3.960 0.021 0.000 0.219 36 G HA3 -0.197 3.775 3.960 0.021 0.000 0.219 36 G C 1.490 176.170 174.900 -0.366 0.000 1.160 36 G CA 0.930 45.628 45.100 -0.669 0.000 0.767 36 G HN 1.107 nan 8.290 nan 0.000 0.571 37 G N -0.297 108.385 108.800 -0.197 0.000 2.440 37 G HA2 -0.267 3.705 3.960 0.021 0.000 0.218 37 G HA3 -0.267 3.705 3.960 0.021 0.000 0.218 37 G C 1.587 176.281 174.900 -0.343 0.000 1.154 37 G CA 1.034 46.062 45.100 -0.121 0.000 0.767 37 G HN 0.497 nan 8.290 nan 0.000 0.552 38 W N 1.204 121.844 121.300 -1.099 0.000 2.358 38 W HA -0.052 4.612 4.660 0.007 0.000 0.303 38 W C 2.247 178.576 176.519 -0.316 0.000 1.208 38 W CA 1.074 58.018 57.345 -0.669 0.000 1.274 38 W CB -0.151 28.852 29.460 -0.761 0.000 1.138 38 W HN 0.081 nan 8.180 nan 0.000 0.515 39 I N 0.633 121.015 120.570 -0.313 0.000 2.179 39 I HA -0.350 3.833 4.170 0.021 0.000 0.242 39 I C 2.308 178.308 176.117 -0.194 0.000 1.088 39 I CA 1.804 62.918 61.300 -0.309 0.000 1.357 39 I CB -1.529 36.467 38.000 -0.007 0.000 1.051 39 I HN 0.141 nan 8.210 nan 0.000 0.409 40 M N -0.113 119.463 119.600 -0.039 0.000 2.108 40 M HA -0.235 4.257 4.480 0.021 0.000 0.261 40 M C 2.553 178.852 176.300 -0.002 0.000 1.066 40 M CA 1.963 57.318 55.300 0.092 0.000 1.107 40 M CB -0.513 32.173 32.600 0.144 0.000 1.356 40 M HN 0.175 nan 8.290 nan 0.000 0.406 41 S N -0.207 115.420 115.700 -0.122 0.000 2.359 41 S HA -0.182 4.300 4.470 0.021 0.000 0.224 41 S C 1.971 176.421 174.600 -0.250 0.000 1.035 41 S CA 1.279 59.392 58.200 -0.145 0.000 1.018 41 S CB -0.124 62.996 63.200 -0.134 0.000 0.876 41 S HN 0.436 nan 8.310 nan 0.000 0.448 42 Q N 0.234 119.765 119.800 -0.449 0.000 2.084 42 Q HA -0.054 4.299 4.340 0.021 0.000 0.202 42 Q C 2.287 178.094 176.000 -0.322 0.000 0.978 42 Q CA 1.357 56.884 55.803 -0.460 0.000 0.844 42 Q CB -0.424 27.881 28.738 -0.721 0.000 0.898 42 Q HN 0.628 nan 8.270 nan 0.000 0.426 43 M N 0.304 119.737 119.600 -0.279 0.000 2.080 43 M HA -0.206 4.287 4.480 0.021 0.000 0.260 43 M C 1.772 177.697 176.300 -0.625 0.000 1.068 43 M CA 1.717 56.831 55.300 -0.311 0.000 1.109 43 M CB -0.338 32.216 32.600 -0.076 0.000 1.342 43 M HN 0.073 nan 8.290 nan 0.000 0.405 44 D N 0.187 120.232 120.400 -0.592 0.000 2.097 44 D HA -0.171 4.481 4.640 0.021 0.000 0.197 44 D C 1.985 178.165 176.300 -0.200 0.000 0.984 44 D CA 1.304 54.984 54.000 -0.533 0.000 0.826 44 D CB -0.008 40.733 40.800 -0.097 0.000 0.973 44 D HN 0.211 nan 8.370 nan 0.000 0.460 45 M N -0.500 118.997 119.600 -0.172 0.000 2.080 45 M HA -0.077 4.416 4.480 0.021 0.000 0.260 45 M C 2.047 178.244 176.300 -0.173 0.000 1.068 45 M CA 2.096 57.314 55.300 -0.136 0.000 1.109 45 M CB -0.323 32.206 32.600 -0.118 0.000 1.342 45 M HN 0.176 nan 8.290 nan 0.000 0.405 46 G N -1.130 107.549 108.800 -0.202 0.000 2.394 46 G HA2 -0.103 3.869 3.960 0.021 0.000 0.214 46 G HA3 -0.103 3.869 3.960 0.021 0.000 0.214 46 G C 1.396 176.180 174.900 -0.193 0.000 1.176 46 G CA 0.733 45.721 45.100 -0.187 0.000 0.786 46 G HN 0.596 nan 8.290 nan 0.000 0.533 47 G N 1.289 109.965 108.800 -0.207 0.000 2.469 47 G HA2 -0.031 3.942 3.960 0.021 0.000 0.219 47 G HA3 -0.031 3.942 3.960 0.021 0.000 0.219 47 G C 2.034 176.706 174.900 -0.380 0.000 1.150 47 G CA 1.620 46.643 45.100 -0.129 0.000 0.763 47 G HN 0.678 nan 8.290 nan 0.000 0.561 48 A N 0.426 122.894 122.820 -0.586 0.000 2.070 48 A HA 0.090 4.423 4.320 0.021 0.000 0.220 48 A C 2.352 179.657 177.584 -0.466 0.000 1.159 48 A CA 1.077 52.577 52.037 -0.896 0.000 0.656 48 A CB -0.297 18.385 19.000 -0.531 0.000 0.800 48 A HN 0.428 nan 8.150 nan 0.000 0.453 49 I N -0.750 119.646 120.570 -0.291 0.000 2.179 49 I HA -0.263 3.919 4.170 0.021 0.000 0.242 49 I C 2.511 178.521 176.117 -0.178 0.000 1.088 49 I CA 1.282 62.465 61.300 -0.194 0.000 1.357 49 I CB -0.293 37.620 38.000 -0.146 0.000 1.051 49 I HN 0.371 nan 8.210 nan 0.000 0.409 50 L N 0.583 121.698 121.223 -0.179 0.000 2.027 50 L HA -0.206 4.147 4.340 0.021 0.000 0.206 50 L C 2.815 179.602 176.870 -0.138 0.000 1.074 50 L CA 1.653 56.421 54.840 -0.120 0.000 0.745 50 L CB -0.389 41.624 42.059 -0.077 0.000 0.898 50 L HN 0.248 nan 8.230 nan 0.000 0.433 51 A N 0.019 122.683 122.820 -0.259 0.000 1.908 51 A HA -0.303 4.029 4.320 0.021 0.000 0.218 51 A C 2.345 179.824 177.584 -0.176 0.000 1.181 51 A CA 2.191 54.074 52.037 -0.256 0.000 0.627 51 A CB -0.538 18.114 19.000 -0.579 0.000 0.818 51 A HN 0.459 nan 8.150 nan 0.000 0.445 52 K N -0.214 120.064 120.400 -0.204 0.000 2.097 52 K HA -0.169 4.164 4.320 0.021 0.000 0.205 52 K C 1.851 178.428 176.600 -0.037 0.000 1.050 52 K CA 1.510 57.731 56.287 -0.110 0.000 0.938 52 K CB -0.190 32.236 32.500 -0.124 0.000 0.718 52 K HN 0.620 nan 8.250 nan 0.000 0.442 53 E N 0.459 120.633 120.200 -0.044 0.000 2.058 53 E HA -0.209 4.154 4.350 0.021 0.000 0.194 53 E C 2.002 178.664 176.600 0.103 0.000 0.997 53 E CA 1.734 58.138 56.400 0.007 0.000 0.801 53 E CB -0.100 29.590 29.700 -0.017 0.000 0.746 53 E HN 0.381 nan 8.360 nan 0.000 0.450 54 I N 0.507 121.106 120.570 0.049 0.000 2.333 54 I HA -0.149 4.034 4.170 0.021 0.000 0.246 54 I C 2.369 178.504 176.117 0.029 0.000 1.106 54 I CA 0.739 62.063 61.300 0.041 0.000 1.411 54 I CB -0.124 37.877 38.000 0.002 0.000 1.082 54 I HN 0.043 nan 8.210 nan 0.000 0.420 55 A N -1.025 121.816 122.820 0.035 0.000 2.119 55 A HA -0.144 4.189 4.320 0.021 0.000 0.217 55 A C 0.914 178.560 177.584 0.104 0.000 1.153 55 A CA 0.664 52.717 52.037 0.026 0.000 0.692 55 A CB -0.814 18.194 19.000 0.014 0.000 0.799 55 A HN 0.650 nan 8.150 nan 0.000 0.458 56 H N -2.054 116.999 119.070 -0.028 0.000 2.839 56 H HA -0.170 4.399 4.556 0.021 0.000 0.298 56 H C 0.746 176.060 175.328 -0.023 0.000 1.224 56 H CA 0.141 56.174 56.048 -0.024 0.000 1.144 56 H CB -1.487 28.265 29.762 -0.016 0.000 1.372 56 H HN 1.105 nan 8.280 nan 0.000 0.408 57 G N -0.375 108.462 108.800 0.061 0.000 2.351 57 G HA2 0.129 4.102 3.960 0.021 0.000 0.279 57 G HA3 0.129 4.102 3.960 0.021 0.000 0.279 57 G C -1.003 173.898 174.900 0.002 0.000 1.297 57 G CA -0.581 44.530 45.100 0.019 0.000 0.886 57 G HN 0.280 nan 8.290 nan 0.000 0.493 58 R N -0.431 120.070 120.500 0.002 0.000 2.640 58 R HA 0.419 4.771 4.340 0.021 0.000 0.270 58 R C 0.242 176.546 176.300 0.007 0.000 1.024 58 R CA 0.585 56.684 56.100 -0.001 0.000 1.085 58 R CB 0.318 30.623 30.300 0.008 0.000 0.963 58 R HN 1.312 nan 8.270 nan 0.000 0.426 59 V N 2.306 122.221 119.914 0.001 0.000 3.007 59 V HA 0.760 4.893 4.120 0.021 0.000 0.311 59 V C -0.503 175.644 176.094 0.089 0.000 1.120 59 V CA -0.896 61.425 62.300 0.035 0.000 0.980 59 V CB 1.814 33.620 31.823 -0.028 0.000 1.033 59 V HN 0.633 nan 8.190 nan 0.000 0.429 60 V N -0.443 119.566 119.914 0.159 0.000 3.001 60 V HA 0.765 4.898 4.120 0.021 0.000 0.314 60 V C 0.055 176.319 176.094 0.283 0.000 1.099 60 V CA -0.437 61.975 62.300 0.187 0.000 0.989 60 V CB 1.688 33.576 31.823 0.108 0.000 1.040 60 V HN 0.977 nan 8.190 nan 0.000 0.434 61 T N 2.399 117.094 114.554 0.236 0.000 2.761 61 T HA 0.405 4.767 4.350 0.021 0.000 0.296 61 T C 1.046 175.756 174.700 0.017 0.000 0.934 61 T CA 0.343 62.492 62.100 0.082 0.000 1.091 61 T CB 1.196 70.111 68.868 0.077 0.000 0.896 61 T HN 1.239 nan 8.240 nan 0.000 0.515 62 V N 0.441 120.330 119.914 -0.040 0.000 3.379 62 V HA 0.751 4.884 4.120 0.021 0.000 0.249 62 V C 0.578 176.628 176.094 -0.073 0.000 1.184 62 V CA 0.318 62.598 62.300 -0.034 0.000 1.106 62 V CB -0.453 31.362 31.823 -0.013 0.000 0.826 62 V HN 0.910 nan 8.190 nan 0.000 0.465 63 A N -0.252 122.488 122.820 -0.133 0.000 2.606 63 A HA 0.852 5.185 4.320 0.021 0.000 0.293 63 A C -1.199 176.218 177.584 -0.277 0.000 1.082 63 A CA -0.342 51.599 52.037 -0.161 0.000 0.685 63 A CB 2.203 21.125 19.000 -0.130 0.000 1.284 63 A HN 0.674 nan 8.150 nan 0.000 0.408 64 V N 1.200 120.921 119.914 -0.322 0.000 2.888 64 V HA 0.502 4.634 4.120 0.021 0.000 0.309 64 V C -0.006 175.865 176.094 -0.372 0.000 1.114 64 V CA -0.655 61.311 62.300 -0.556 0.000 0.940 64 V CB 1.649 33.033 31.823 -0.732 0.000 1.021 64 V HN 1.151 nan 8.190 nan 0.000 0.426 65 E N 2.348 122.327 120.200 -0.369 0.000 2.351 65 E HA 0.481 4.843 4.350 0.021 0.000 0.255 65 E C 0.182 176.651 176.600 -0.218 0.000 1.188 65 E CA -0.346 55.915 56.400 -0.232 0.000 0.940 65 E CB 1.254 30.847 29.700 -0.178 0.000 1.094 65 E HN 0.761 nan 8.360 nan 0.000 0.474 66 S N 0.613 116.219 115.700 -0.156 0.000 2.576 66 S HA 0.269 4.751 4.470 0.021 0.000 0.272 66 S C 0.080 174.574 174.600 -0.176 0.000 1.352 66 S CA -0.480 57.637 58.200 -0.139 0.000 1.021 66 S CB 0.443 63.583 63.200 -0.101 0.000 0.887 66 S HN 0.607 nan 8.310 nan 0.000 0.542 67 M N 1.781 121.262 119.600 -0.198 0.000 2.484 67 M HA 0.423 4.915 4.480 0.021 0.000 0.289 67 M C -1.660 174.416 176.300 -0.373 0.000 1.206 67 M CA -0.553 54.553 55.300 -0.322 0.000 0.892 67 M CB 2.130 34.481 32.600 -0.416 0.000 1.712 67 M HN 0.765 nan 8.290 nan 0.000 0.462 68 N N 1.854 120.299 118.700 -0.424 0.000 2.335 68 N HA 0.578 5.330 4.740 0.021 0.000 0.304 68 N C -1.861 173.332 175.510 -0.529 0.000 1.135 68 N CA -0.272 52.578 53.050 -0.333 0.000 0.817 68 N CB 1.752 40.148 38.487 -0.151 0.000 1.294 68 N HN 0.395 nan 8.380 nan 0.000 0.497 69 F N 1.368 121.313 119.950 -0.008 0.000 2.375 69 F HA 0.354 4.894 4.527 0.021 0.000 0.361 69 F C 1.712 177.514 175.800 0.004 0.000 1.117 69 F CA -0.852 57.149 58.000 0.002 0.000 1.037 69 F CB 0.778 39.792 39.000 0.023 0.000 1.192 69 F HN 0.475 nan 8.300 nan 0.000 0.452 70 I N -0.831 119.799 120.570 0.100 0.000 2.852 70 I HA 0.248 4.431 4.170 0.021 0.000 0.264 70 I C 0.067 176.216 176.117 0.053 0.000 1.179 70 I CA 0.758 62.089 61.300 0.051 0.000 1.480 70 I CB 0.018 38.016 38.000 -0.004 0.000 1.111 70 I HN 0.273 nan 8.210 nan 0.000 0.441 71 K N 1.658 122.118 120.400 0.101 0.000 2.523 71 K HA 0.493 4.825 4.320 0.021 0.000 0.257 71 K C -2.643 174.045 176.600 0.148 0.000 0.932 71 K CA -1.813 54.500 56.287 0.043 0.000 0.812 71 K CB 2.239 34.645 32.500 -0.156 0.000 1.326 71 K HN -0.127 nan 8.250 nan 0.000 0.433 72 P HA 0.308 nan 4.420 nan 0.000 0.274 72 P C -0.723 176.703 177.300 0.210 0.000 1.246 72 P CA -0.267 62.909 63.100 0.127 0.000 0.795 72 P CB 0.792 32.535 31.700 0.072 0.000 1.006 73 I N -0.035 120.646 120.570 0.186 0.000 2.569 73 I HA 0.240 4.422 4.170 0.021 0.000 0.296 73 I C 0.268 176.465 176.117 0.132 0.000 1.028 73 I CA -0.606 60.818 61.300 0.207 0.000 1.082 73 I CB 2.012 40.134 38.000 0.204 0.000 1.264 73 I HN 0.183 nan 8.210 nan 0.000 0.429 74 S N 3.387 119.160 115.700 0.123 0.000 2.578 74 S HA 0.390 4.873 4.470 0.021 0.000 0.283 74 S C -0.131 174.493 174.600 0.040 0.000 1.195 74 S CA -0.675 57.568 58.200 0.071 0.000 1.050 74 S CB 1.879 65.122 63.200 0.072 0.000 1.012 74 S HN 0.313 nan 8.310 nan 0.000 0.511 75 V N 2.646 122.560 119.914 0.000 0.000 2.625 75 V HA 0.260 4.393 4.120 0.021 0.000 0.305 75 V C 1.519 177.615 176.094 0.002 0.000 1.055 75 V CA 1.861 64.144 62.300 -0.030 0.000 1.209 75 V CB -0.245 31.551 31.823 -0.044 0.000 0.877 75 V HN 1.302 nan 8.190 nan 0.000 0.489 76 G N 3.749 112.550 108.800 0.003 0.000 2.232 76 G HA2 -0.180 3.793 3.960 0.021 0.000 0.226 76 G HA3 -0.180 3.793 3.960 0.021 0.000 0.226 76 G C -0.028 174.906 174.900 0.056 0.000 0.996 76 G CA 0.007 45.123 45.100 0.026 0.000 0.626 76 G HN 0.663 nan 8.290 nan 0.000 0.509 77 D N 0.618 121.063 120.400 0.075 0.000 2.382 77 D HA 0.441 5.093 4.640 0.021 0.000 0.240 77 D C 0.753 177.126 176.300 0.122 0.000 1.146 77 D CA 0.021 54.086 54.000 0.109 0.000 0.897 77 D CB 1.670 42.550 40.800 0.132 0.000 1.197 77 D HN 0.189 nan 8.370 nan 0.000 0.432 78 V N 2.006 122.002 119.914 0.137 0.000 2.498 78 V HA 0.226 4.359 4.120 0.021 0.000 0.279 78 V C 0.292 176.488 176.094 0.169 0.000 1.048 78 V CA -0.513 61.881 62.300 0.156 0.000 0.967 78 V CB 1.533 33.458 31.823 0.169 0.000 0.988 78 V HN 0.208 nan 8.190 nan 0.000 0.473 79 V N 4.371 124.383 119.914 0.162 0.000 2.407 79 V HA 0.388 4.521 4.120 0.021 0.000 0.291 79 V C -0.260 175.864 176.094 0.051 0.000 1.018 79 V CA -0.428 61.938 62.300 0.110 0.000 0.842 79 V CB 1.552 33.476 31.823 0.168 0.000 0.996 79 V HN 0.983 nan 8.190 nan 0.000 0.426 80 C N 4.168 123.477 119.300 0.014 0.000 2.417 80 C HA 0.635 5.107 4.460 0.021 0.000 0.324 80 C C 0.329 175.295 174.990 -0.041 0.000 1.240 80 C CA -0.715 58.283 59.018 -0.033 0.000 1.632 80 C CB 0.757 28.507 27.740 0.017 0.000 2.241 80 C HN 0.900 nan 8.230 nan 0.000 0.499 81 C N 3.030 122.246 119.300 -0.139 0.000 2.322 81 C HA 0.609 5.081 4.460 0.021 0.000 0.324 81 C C -0.666 174.223 174.990 -0.169 0.000 1.284 81 C CA -0.583 58.389 59.018 -0.076 0.000 1.606 81 C CB -0.721 26.942 27.740 -0.128 0.000 2.251 81 C HN 0.824 nan 8.230 nan 0.000 0.502 82 Y N 1.112 121.424 120.300 0.020 0.000 2.409 82 Y HA 0.640 5.204 4.550 0.023 0.000 0.339 82 Y C 0.766 176.685 175.900 0.032 0.000 1.033 82 Y CA 0.071 58.186 58.100 0.024 0.000 1.094 82 Y CB 1.731 40.216 38.460 0.042 0.000 1.210 82 Y HN 0.810 nan 8.280 nan 0.000 0.456 83 G N 1.850 110.741 108.800 0.151 0.000 2.542 83 G HA2 0.663 4.635 3.960 0.021 0.000 0.311 83 G HA3 0.663 4.635 3.960 0.021 0.000 0.311 83 G C -1.692 173.273 174.900 0.107 0.000 1.298 83 G CA -0.859 44.304 45.100 0.106 0.000 0.973 83 G HN 0.549 nan 8.290 nan 0.000 0.487 84 Q N 0.232 120.094 119.800 0.102 0.000 2.304 84 Q HA 0.386 4.739 4.340 0.021 0.000 0.270 84 Q C -0.801 175.247 176.000 0.080 0.000 1.035 84 Q CA -0.709 55.143 55.803 0.082 0.000 0.781 84 Q CB 2.747 31.531 28.738 0.077 0.000 1.261 84 Q HN 0.615 nan 8.270 nan 0.000 0.444 85 C N 4.311 123.650 119.300 0.065 0.000 2.566 85 C HA 0.308 4.781 4.460 0.021 0.000 0.393 85 C C 1.133 176.158 174.990 0.057 0.000 1.309 85 C CA -0.218 58.841 59.018 0.067 0.000 1.801 85 C CB -0.926 26.844 27.740 0.051 0.000 2.493 85 C HN 1.000 nan 8.230 nan 0.000 0.575 86 L N 3.960 125.221 121.223 0.062 0.000 2.515 86 L HA 0.338 4.690 4.340 0.021 0.000 0.223 86 L C 0.958 177.851 176.870 0.037 0.000 1.079 86 L CA 0.471 55.339 54.840 0.046 0.000 0.857 86 L CB -0.360 41.726 42.059 0.045 0.000 1.050 86 L HN 0.665 nan 8.230 nan 0.000 0.476 87 K N 0.581 121.008 120.400 0.044 0.000 2.557 87 K HA 0.443 4.776 4.320 0.021 0.000 0.257 87 K C -1.930 174.694 176.600 0.040 0.000 0.933 87 K CA -0.341 55.966 56.287 0.034 0.000 0.820 87 K CB 3.095 35.613 32.500 0.029 0.000 1.330 87 K HN -0.291 nan 8.250 nan 0.000 0.432 88 V N 2.758 122.688 119.914 0.028 0.000 2.444 88 V HA 0.526 4.659 4.120 0.021 0.000 0.294 88 V C 0.674 176.778 176.094 0.017 0.000 1.022 88 V CA -0.483 61.832 62.300 0.025 0.000 0.850 88 V CB 1.340 33.172 31.823 0.014 0.000 0.992 88 V HN 0.959 nan 8.190 nan 0.000 0.426 89 G N 2.984 111.796 108.800 0.020 0.000 2.945 89 G HA2 0.304 4.277 3.960 0.021 0.000 0.156 89 G HA3 0.304 4.277 3.960 0.021 0.000 0.156 89 G C 0.706 175.611 174.900 0.009 0.000 1.375 89 G CA -0.217 44.892 45.100 0.014 0.000 1.039 89 G HN 0.575 nan 8.290 nan 0.000 0.586 90 R N -0.831 119.675 120.500 0.009 0.000 2.055 90 R HA -0.032 4.320 4.340 0.021 0.000 0.228 90 R C 2.427 178.732 176.300 0.009 0.000 1.143 90 R CA 2.089 58.192 56.100 0.006 0.000 0.945 90 R CB -0.228 30.075 30.300 0.006 0.000 0.841 90 R HN 0.494 nan 8.270 nan 0.000 0.429 91 S N -1.054 114.656 115.700 0.018 0.000 2.632 91 S HA 0.094 4.577 4.470 0.021 0.000 0.237 91 S C 0.340 174.967 174.600 0.044 0.000 1.037 91 S CA -0.255 57.961 58.200 0.026 0.000 1.009 91 S CB 0.493 63.709 63.200 0.027 0.000 0.974 91 S HN 0.279 nan 8.310 nan 0.000 0.544 92 S N 1.436 117.162 115.700 0.044 0.000 2.617 92 S HA 0.795 5.277 4.470 0.021 0.000 0.283 92 S C -0.550 174.096 174.600 0.077 0.000 1.189 92 S CA -0.759 57.480 58.200 0.065 0.000 1.036 92 S CB 0.694 63.921 63.200 0.046 0.000 1.014 92 S HN 0.393 nan 8.310 nan 0.000 0.522 93 I N 1.164 121.809 120.570 0.124 0.000 2.571 93 I HA 0.374 4.556 4.170 0.021 0.000 0.289 93 I C -0.646 175.587 176.117 0.193 0.000 1.115 93 I CA -0.642 60.743 61.300 0.142 0.000 1.045 93 I CB 2.325 40.415 38.000 0.151 0.000 1.238 93 I HN 0.583 nan 8.210 nan 0.000 0.424 94 K N 6.553 127.035 120.400 0.137 0.000 2.240 94 K HA 0.673 5.006 4.320 0.021 0.000 0.271 94 K C -1.048 175.652 176.600 0.167 0.000 1.018 94 K CA -0.515 55.850 56.287 0.130 0.000 0.874 94 K CB 1.991 34.530 32.500 0.065 0.000 1.098 94 K HN 0.431 nan 8.250 nan 0.000 0.458 95 I N 3.076 123.793 120.570 0.245 0.000 2.418 95 I HA 0.189 4.372 4.170 0.021 0.000 0.287 95 I C -0.244 176.009 176.117 0.228 0.000 1.008 95 I CA -0.619 60.826 61.300 0.241 0.000 1.104 95 I CB 1.643 39.831 38.000 0.313 0.000 1.264 95 I HN 0.354 nan 8.210 nan 0.000 0.438 96 K N 5.858 126.353 120.400 0.158 0.000 2.297 96 K HA 0.550 4.882 4.320 0.021 0.000 0.286 96 K C -1.191 175.505 176.600 0.161 0.000 1.053 96 K CA -0.354 56.021 56.287 0.148 0.000 0.940 96 K CB 0.866 33.423 32.500 0.095 0.000 1.019 96 K HN 0.407 nan 8.250 nan 0.000 0.475 97 V N 4.579 124.605 119.914 0.188 0.000 2.448 97 V HA 0.264 4.397 4.120 0.021 0.000 0.295 97 V C -0.485 175.687 176.094 0.129 0.000 1.025 97 V CA -0.790 61.600 62.300 0.151 0.000 0.859 97 V CB 1.476 33.365 31.823 0.109 0.000 0.988 97 V HN 0.824 nan 8.190 nan 0.000 0.431 98 E N 2.863 123.156 120.200 0.155 0.000 2.179 98 E HA 0.585 4.947 4.350 0.021 0.000 0.275 98 E C -1.305 175.372 176.600 0.128 0.000 0.945 98 E CA -0.659 55.812 56.400 0.118 0.000 0.792 98 E CB 2.596 32.451 29.700 0.258 0.000 1.125 98 E HN 0.451 nan 8.360 nan 0.000 0.397 99 V N 3.490 123.365 119.914 -0.064 0.000 2.347 99 V HA 0.290 4.423 4.120 0.021 0.000 0.280 99 V C -0.943 174.975 176.094 -0.294 0.000 1.021 99 V CA -0.678 61.572 62.300 -0.082 0.000 0.847 99 V CB 0.278 32.053 31.823 -0.080 0.000 0.990 99 V HN 0.604 nan 8.190 nan 0.000 0.444 100 W N 3.171 124.302 121.300 -0.281 0.000 2.627 100 W HA 0.754 5.425 4.660 0.019 0.000 0.339 100 W C -0.579 175.648 176.519 -0.487 0.000 1.058 100 W CA -0.622 56.407 57.345 -0.527 0.000 1.223 100 W CB 1.967 30.763 29.460 -1.106 0.000 1.389 100 W HN 0.278 nan 8.180 nan 0.000 0.541 101 V N 2.571 122.312 119.914 -0.288 0.000 2.604 101 V HA 0.409 4.541 4.120 0.021 0.000 0.305 101 V C -0.491 175.649 176.094 0.076 0.000 1.043 101 V CA -1.587 60.570 62.300 -0.239 0.000 0.888 101 V CB 1.706 33.108 31.823 -0.701 0.000 0.995 101 V HN 0.409 nan 8.190 nan 0.000 0.429 102 K N 3.474 124.033 120.400 0.266 0.000 2.293 102 K HA 0.448 4.781 4.320 0.021 0.000 0.267 102 K C -0.318 176.396 176.600 0.191 0.000 1.010 102 K CA -0.698 55.758 56.287 0.281 0.000 0.875 102 K CB 1.018 33.676 32.500 0.262 0.000 1.106 102 K HN 0.586 nan 8.250 nan 0.000 0.450 103 K N 2.706 123.237 120.400 0.218 0.000 2.416 103 K HA 0.054 4.387 4.320 0.021 0.000 0.283 103 K C 0.252 176.937 176.600 0.141 0.000 1.037 103 K CA -0.200 56.214 56.287 0.212 0.000 0.995 103 K CB 0.994 33.640 32.500 0.242 0.000 0.938 103 K HN 0.417 nan 8.250 nan 0.000 0.475 104 V N 2.552 122.538 119.914 0.120 0.000 3.058 104 V HA 0.008 4.141 4.120 0.021 0.000 0.233 104 V C 1.467 177.604 176.094 0.072 0.000 1.255 104 V CA 1.134 63.486 62.300 0.085 0.000 1.267 104 V CB 0.426 32.294 31.823 0.074 0.000 1.049 104 V HN 0.878 nan 8.190 nan 0.000 0.486 105 A N -0.751 122.114 122.820 0.074 0.000 1.929 105 A HA 0.091 4.423 4.320 0.021 0.000 0.216 105 A C 1.428 179.044 177.584 0.052 0.000 1.176 105 A CA 1.430 53.501 52.037 0.056 0.000 0.628 105 A CB -0.077 18.954 19.000 0.051 0.000 0.816 105 A HN 0.441 nan 8.150 nan 0.000 0.444 106 S N -0.397 115.342 115.700 0.065 0.000 2.599 106 S HA 0.423 4.905 4.470 0.021 0.000 0.287 106 S C -0.883 173.753 174.600 0.060 0.000 1.105 106 S CA -0.751 57.481 58.200 0.054 0.000 0.899 106 S CB 1.144 64.375 63.200 0.050 0.000 1.100 106 S HN 0.420 nan 8.310 nan 0.000 0.482 107 E N 2.676 122.903 120.200 0.045 0.000 2.398 107 E HA 0.200 4.563 4.350 0.021 0.000 0.263 107 E C -2.258 174.368 176.600 0.044 0.000 1.046 107 E CA -1.432 54.995 56.400 0.044 0.000 0.908 107 E CB 0.046 29.765 29.700 0.032 0.000 0.963 107 E HN 0.297 nan 8.360 nan 0.000 0.431 108 P HA 0.266 nan 4.420 nan 0.000 0.282 108 P C -0.144 177.204 177.300 0.080 0.000 1.274 108 P CA -0.160 62.975 63.100 0.057 0.000 0.770 108 P CB 0.343 32.076 31.700 0.055 0.000 0.867 109 I N 2.510 123.120 120.570 0.067 0.000 2.533 109 I HA 0.216 4.398 4.170 0.021 0.000 0.284 109 I C 1.590 177.752 176.117 0.075 0.000 1.109 109 I CA 1.254 62.598 61.300 0.073 0.000 1.412 109 I CB -0.028 38.005 38.000 0.055 0.000 1.396 109 I HN 0.775 nan 8.210 nan 0.000 0.543 110 G N 4.190 113.046 108.800 0.092 0.000 2.213 110 G HA2 -0.269 3.703 3.960 0.021 0.000 0.236 110 G HA3 -0.269 3.703 3.960 0.021 0.000 0.236 110 G C 0.276 175.243 174.900 0.112 0.000 0.991 110 G CA 0.088 45.236 45.100 0.080 0.000 0.629 110 G HN 0.690 nan 8.290 nan 0.000 0.517 111 E N 1.036 121.329 120.200 0.154 0.000 2.413 111 E HA 0.429 4.792 4.350 0.021 0.000 0.263 111 E C 0.419 177.208 176.600 0.315 0.000 1.015 111 E CA -0.183 56.344 56.400 0.212 0.000 0.916 111 E CB 0.303 30.131 29.700 0.213 0.000 0.947 111 E HN 0.495 nan 8.360 nan 0.000 0.440 112 R N 3.168 123.881 120.500 0.356 0.000 2.514 112 R HA 0.422 4.775 4.340 0.021 0.000 0.301 112 R C -1.191 175.467 176.300 0.596 0.000 0.962 112 R CA -0.743 55.660 56.100 0.504 0.000 0.882 112 R CB 1.208 31.858 30.300 0.584 0.000 1.143 112 R HN 0.575 nan 8.270 nan 0.000 0.452 113 Y N -1.930 118.612 120.300 0.402 0.000 2.609 113 Y HA 0.492 5.055 4.550 0.021 0.000 0.336 113 Y C -1.103 174.638 175.900 -0.265 0.000 1.129 113 Y CA -1.609 56.566 58.100 0.126 0.000 1.040 113 Y CB 0.802 39.290 38.460 0.046 0.000 1.310 113 Y HN 0.564 nan 8.280 nan 0.000 0.460 114 C N 3.208 122.134 119.300 -0.623 0.000 2.265 114 C HA 0.567 5.040 4.460 0.021 0.000 0.332 114 C C 1.268 176.035 174.990 -0.371 0.000 1.248 114 C CA -0.134 58.232 59.018 -1.087 0.000 1.727 114 C CB -0.345 26.475 27.740 -1.535 0.000 2.348 114 C HN 0.852 nan 8.230 nan 0.000 0.519 115 V N 4.595 124.351 119.914 -0.263 0.000 2.346 115 V HA 0.120 4.253 4.120 0.021 0.000 0.244 115 V C 1.341 177.392 176.094 -0.072 0.000 1.037 115 V CA 1.959 64.254 62.300 -0.008 0.000 1.029 115 V CB -0.327 31.536 31.823 0.066 0.000 0.663 115 V HN 0.949 nan 8.190 nan 0.000 0.454 116 T N -1.181 113.269 114.554 -0.173 0.000 2.739 116 T HA 0.522 4.884 4.350 0.021 0.000 0.303 116 T C -2.336 172.244 174.700 -0.200 0.000 1.389 116 T CA -0.268 61.696 62.100 -0.227 0.000 1.001 116 T CB 1.950 70.613 68.868 -0.342 0.000 1.436 116 T HN 0.581 nan 8.240 nan 0.000 0.500 117 D N -0.019 120.275 120.400 -0.177 0.000 2.599 117 D HA 0.780 5.432 4.640 0.021 0.000 0.252 117 D C -1.157 175.094 176.300 -0.082 0.000 1.232 117 D CA -0.659 53.290 54.000 -0.085 0.000 0.819 117 D CB 1.500 42.268 40.800 -0.055 0.000 1.401 117 D HN 0.864 nan 8.370 nan 0.000 0.429 118 A N 0.023 122.842 122.820 -0.001 0.000 2.590 118 A HA 0.555 4.888 4.320 0.021 0.000 0.294 118 A C -1.676 175.921 177.584 0.022 0.000 1.046 118 A CA -0.897 51.103 52.037 -0.061 0.000 0.684 118 A CB 1.304 20.192 19.000 -0.187 0.000 1.279 118 A HN 0.601 nan 8.150 nan 0.000 0.415 119 V N 1.738 121.609 119.914 -0.073 0.000 2.432 119 V HA 0.460 4.593 4.120 0.021 0.000 0.275 119 V C -0.736 175.257 176.094 -0.168 0.000 1.043 119 V CA 0.126 62.417 62.300 -0.014 0.000 0.925 119 V CB 0.403 32.208 31.823 -0.030 0.000 0.985 119 V HN 0.609 nan 8.190 nan 0.000 0.466 120 F N 2.227 122.100 119.950 -0.128 0.000 2.421 120 F HA 0.479 5.019 4.527 0.022 0.000 0.337 120 F C 0.845 176.419 175.800 -0.378 0.000 1.105 120 F CA -0.357 57.444 58.000 -0.332 0.000 1.049 120 F CB 1.755 40.457 39.000 -0.498 0.000 1.139 120 F HN 0.338 nan 8.300 nan 0.000 0.479 121 T N 4.622 119.001 114.554 -0.293 0.000 2.756 121 T HA 0.518 4.880 4.350 0.021 0.000 0.290 121 T C -0.719 173.802 174.700 -0.299 0.000 0.985 121 T CA -0.319 61.664 62.100 -0.194 0.000 0.955 121 T CB 0.050 68.856 68.868 -0.104 0.000 0.930 121 T HN 0.148 nan 8.240 nan 0.000 0.451 122 F N 1.525 121.521 119.950 0.076 0.000 2.523 122 F HA 0.717 5.255 4.527 0.019 0.000 0.329 122 F C 0.048 175.870 175.800 0.036 0.000 1.061 122 F CA -1.139 56.896 58.000 0.058 0.000 0.967 122 F CB 1.477 40.505 39.000 0.047 0.000 1.218 122 F HN 0.156 nan 8.300 nan 0.000 0.480 123 V N 1.594 121.648 119.914 0.234 0.000 2.588 123 V HA 0.658 4.791 4.120 0.021 0.000 0.304 123 V C -0.377 175.782 176.094 0.109 0.000 1.042 123 V CA -1.223 61.156 62.300 0.130 0.000 0.877 123 V CB 1.620 33.493 31.823 0.083 0.000 0.996 123 V HN 0.920 nan 8.190 nan 0.000 0.425 124 A N 4.866 127.732 122.820 0.076 0.000 2.454 124 A HA 0.667 5.000 4.320 0.021 0.000 0.260 124 A C -0.097 177.513 177.584 0.043 0.000 1.106 124 A CA -0.105 51.962 52.037 0.051 0.000 0.780 124 A CB 0.248 19.270 19.000 0.036 0.000 1.044 124 A HN 1.365 nan 8.150 nan 0.000 0.498 125 V N 0.786 120.724 119.914 0.039 0.000 3.074 125 V HA 0.757 4.889 4.120 0.021 0.000 0.314 125 V C -0.196 175.913 176.094 0.026 0.000 1.117 125 V CA -0.727 61.593 62.300 0.033 0.000 1.014 125 V CB 1.774 33.619 31.823 0.037 0.000 1.057 125 V HN 0.903 nan 8.190 nan 0.000 0.438 126 D N 1.004 121.417 120.400 0.022 0.000 2.430 126 D HA 0.204 4.857 4.640 0.021 0.000 0.285 126 D C 0.742 177.052 176.300 0.016 0.000 1.210 126 D CA -0.295 53.716 54.000 0.018 0.000 1.080 126 D CB -0.059 40.750 40.800 0.016 0.000 1.134 126 D HN 0.392 nan 8.370 nan 0.000 0.562 127 N N -0.626 118.082 118.700 0.014 0.000 2.396 127 N HA -0.059 4.693 4.740 0.021 0.000 0.180 127 N C 0.487 176.005 175.510 0.013 0.000 1.028 127 N CA 0.428 53.486 53.050 0.012 0.000 0.893 127 N CB -0.302 38.191 38.487 0.010 0.000 0.967 127 N HN 0.382 nan 8.380 nan 0.000 0.440 128 N N 0.051 118.760 118.700 0.014 0.000 2.280 128 N HA 0.076 4.828 4.740 0.021 0.000 0.192 128 N C 0.984 176.504 175.510 0.016 0.000 1.109 128 N CA 0.489 53.547 53.050 0.014 0.000 0.855 128 N CB 0.854 39.348 38.487 0.012 0.000 0.974 128 N HN 0.255 nan 8.380 nan 0.000 0.482 129 G N 1.292 110.104 108.800 0.019 0.000 2.159 129 G HA2 -0.307 3.666 3.960 0.021 0.000 0.256 129 G HA3 -0.307 3.666 3.960 0.021 0.000 0.256 129 G C 0.100 175.014 174.900 0.023 0.000 0.977 129 G CA -0.224 44.890 45.100 0.023 0.000 0.652 129 G HN 0.307 nan 8.290 nan 0.000 0.531 130 R N 1.081 121.593 120.500 0.020 0.000 2.390 130 R HA 0.512 4.864 4.340 0.021 0.000 0.291 130 R C 1.179 177.492 176.300 0.021 0.000 1.070 130 R CA 0.347 56.458 56.100 0.019 0.000 1.014 130 R CB 0.900 31.209 30.300 0.015 0.000 1.007 130 R HN 0.506 nan 8.270 nan 0.000 0.466 131 S N 3.232 118.945 115.700 0.022 0.000 2.560 131 S HA 0.115 4.597 4.470 0.021 0.000 0.284 131 S C 0.031 174.643 174.600 0.020 0.000 1.327 131 S CA -0.549 57.666 58.200 0.024 0.000 1.055 131 S CB 0.636 63.850 63.200 0.024 0.000 0.868 131 S HN 0.710 nan 8.310 nan 0.000 0.506 132 R N 0.682 121.195 120.500 0.022 0.000 2.807 132 R HA 0.574 4.927 4.340 0.021 0.000 0.276 132 R C -1.174 175.135 176.300 0.015 0.000 0.979 132 R CA -0.891 55.220 56.100 0.017 0.000 0.928 132 R CB 0.697 31.008 30.300 0.018 0.000 1.191 132 R HN 0.484 nan 8.270 nan 0.000 0.471 133 T N 3.159 117.719 114.554 0.009 0.000 2.799 133 T HA 0.211 4.573 4.350 0.021 0.000 0.296 133 T C 0.692 175.390 174.700 -0.004 0.000 0.947 133 T CA -0.277 61.825 62.100 0.003 0.000 1.141 133 T CB 0.059 68.927 68.868 -0.000 0.000 0.891 133 T HN 0.340 nan 8.240 nan 0.000 0.533 134 I N 6.960 127.524 120.570 -0.009 0.000 2.741 134 I HA 0.078 4.261 4.170 0.021 0.000 0.288 134 I C -1.489 174.593 176.117 -0.058 0.000 1.192 134 I CA -1.539 59.742 61.300 -0.031 0.000 1.426 134 I CB 0.166 38.146 38.000 -0.033 0.000 1.367 134 I HN 0.375 nan 8.210 nan 0.000 0.563 135 P HA 0.138 nan 4.420 nan 0.000 0.276 135 P C -0.236 176.982 177.300 -0.136 0.000 1.243 135 P CA -0.209 62.832 63.100 -0.098 0.000 0.768 135 P CB 0.778 32.423 31.700 -0.091 0.000 0.856 136 R N 0.959 121.410 120.500 -0.081 0.000 2.308 136 R HA 0.122 4.474 4.340 0.021 0.000 0.202 136 R C 0.227 176.495 176.300 -0.054 0.000 0.898 136 R CA 0.022 56.080 56.100 -0.070 0.000 1.046 136 R CB 0.461 30.735 30.300 -0.043 0.000 1.026 136 R HN 0.478 nan 8.270 nan 0.000 0.512 137 E N 1.315 121.489 120.200 -0.044 0.000 2.200 137 E HA 0.094 4.457 4.350 0.021 0.000 0.283 137 E C -0.461 176.127 176.600 -0.020 0.000 1.015 137 E CA -0.065 56.320 56.400 -0.024 0.000 0.819 137 E CB 0.609 30.302 29.700 -0.011 0.000 1.081 137 E HN 0.068 nan 8.360 nan 0.000 0.397 138 N N 3.089 121.784 118.700 -0.008 0.000 2.818 138 N HA -0.225 4.528 4.740 0.021 0.000 0.250 138 N C -1.243 174.284 175.510 0.028 0.000 1.108 138 N CA 0.490 53.549 53.050 0.015 0.000 0.745 138 N CB -0.760 37.744 38.487 0.029 0.000 1.104 138 N HN 0.355 nan 8.380 nan 0.000 0.557 139 N N 1.311 119.994 118.700 -0.028 0.000 2.699 139 N HA 0.146 4.899 4.740 0.021 0.000 0.232 139 N C 0.918 176.425 175.510 -0.005 0.000 1.027 139 N CA -0.225 52.778 53.050 -0.078 0.000 0.920 139 N CB 0.842 39.156 38.487 -0.288 0.000 1.148 139 N HN 0.505 nan 8.380 nan 0.000 0.509 140 Q N 1.852 121.689 119.800 0.062 0.000 2.170 140 Q HA -0.171 4.182 4.340 0.021 0.000 0.203 140 Q C 0.120 176.146 176.000 0.043 0.000 0.976 140 Q CA 1.595 57.425 55.803 0.046 0.000 0.858 140 Q CB 0.252 29.018 28.738 0.048 0.000 0.907 140 Q HN 0.382 nan 8.270 nan 0.000 0.433 141 E N 0.972 121.219 120.200 0.078 0.000 2.072 141 E HA -0.149 4.214 4.350 0.021 0.000 0.191 141 E C 1.826 178.438 176.600 0.019 0.000 0.985 141 E CA 1.142 57.577 56.400 0.058 0.000 0.801 141 E CB -0.282 29.480 29.700 0.103 0.000 0.750 141 E HN 0.343 nan 8.360 nan 0.000 0.452 142 L N 1.305 122.520 121.223 -0.014 0.000 2.017 142 L HA -0.158 4.194 4.340 0.021 0.000 0.208 142 L C 1.772 178.633 176.870 -0.015 0.000 1.073 142 L CA 1.844 56.665 54.840 -0.032 0.000 0.745 142 L CB -0.321 41.692 42.059 -0.077 0.000 0.894 142 L HN 0.079 nan 8.230 nan 0.000 0.432 143 E N -0.295 119.897 120.200 -0.012 0.000 2.085 143 E HA -0.302 4.060 4.350 0.021 0.000 0.194 143 E C 2.121 178.723 176.600 0.003 0.000 0.994 143 E CA 1.547 57.944 56.400 -0.005 0.000 0.801 143 E CB -0.271 29.428 29.700 -0.001 0.000 0.743 143 E HN 0.496 nan 8.360 nan 0.000 0.453 144 K N 0.999 121.404 120.400 0.007 0.000 2.057 144 K HA -0.139 4.194 4.320 0.021 0.000 0.207 144 K C 2.200 178.807 176.600 0.011 0.000 1.049 144 K CA 1.194 57.487 56.287 0.010 0.000 0.931 144 K CB -0.123 32.385 32.500 0.013 0.000 0.714 144 K HN 0.071 nan 8.250 nan 0.000 0.440 145 A N 1.698 124.524 122.820 0.011 0.000 1.908 145 A HA -0.128 4.205 4.320 0.021 0.000 0.218 145 A C 2.203 179.794 177.584 0.013 0.000 1.181 145 A CA 1.383 53.429 52.037 0.014 0.000 0.627 145 A CB -0.579 18.429 19.000 0.013 0.000 0.818 145 A HN 0.343 nan 8.150 nan 0.000 0.445 146 L N -1.079 120.148 121.223 0.007 0.000 2.109 146 L HA -0.125 4.227 4.340 0.021 0.000 0.207 146 L C 3.082 179.956 176.870 0.007 0.000 1.086 146 L CA 0.891 55.735 54.840 0.006 0.000 0.760 146 L CB -0.582 41.477 42.059 0.001 0.000 0.910 146 L HN 0.442 nan 8.230 nan 0.000 0.437 147 A N 0.282 123.106 122.820 0.007 0.000 1.933 147 A HA -0.158 4.174 4.320 0.021 0.000 0.218 147 A C 2.259 179.849 177.584 0.010 0.000 1.175 147 A CA 1.328 53.369 52.037 0.007 0.000 0.628 147 A CB -0.613 18.391 19.000 0.007 0.000 0.814 147 A HN 0.341 nan 8.150 nan 0.000 0.444 148 L N -0.633 120.598 121.223 0.013 0.000 2.046 148 L HA -0.181 4.172 4.340 0.021 0.000 0.208 148 L C 2.474 179.354 176.870 0.017 0.000 1.077 148 L CA 1.248 56.098 54.840 0.016 0.000 0.747 148 L CB -0.506 41.565 42.059 0.020 0.000 0.896 148 L HN 0.389 nan 8.230 nan 0.000 0.432 149 I N -0.569 120.011 120.570 0.017 0.000 2.163 149 I HA -0.288 3.895 4.170 0.021 0.000 0.243 149 I C 2.388 178.512 176.117 0.013 0.000 1.085 149 I CA 1.368 62.678 61.300 0.016 0.000 1.347 149 I CB -0.348 37.662 38.000 0.017 0.000 1.044 149 I HN 0.169 nan 8.210 nan 0.000 0.408 150 S N 0.019 115.725 115.700 0.010 0.000 2.528 150 S HA -0.132 4.350 4.470 0.021 0.000 0.244 150 S C 1.344 175.948 174.600 0.008 0.000 0.982 150 S CA 1.054 59.259 58.200 0.008 0.000 0.953 150 S CB -0.322 62.882 63.200 0.006 0.000 0.754 150 S HN 0.550 nan 8.310 nan 0.000 0.529 151 E N -0.710 119.496 120.200 0.009 0.000 2.639 151 E HA 0.282 4.644 4.350 0.021 0.000 0.225 151 E C 0.680 177.286 176.600 0.010 0.000 0.921 151 E CA 0.396 56.801 56.400 0.009 0.000 1.184 151 E CB 0.708 30.413 29.700 0.008 0.000 1.160 151 E HN 0.436 nan 8.360 nan 0.000 0.547 152 Q N 0.000 119.808 119.800 0.013 0.000 2.315 152 Q HA 0.000 4.353 4.340 0.021 0.000 0.214 152 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 152 Q CB 0.000 nan 28.738 nan 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481