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 2xm3_1_B DATA FIRST_RESID 6 DATA SEQUENCE LPLEMKKGRG YVYQLEYHLI WCVKYRHQVL VGEVADGLKD ILRDIAAQNG DATA SEQUENCE LEVITMEVMP DHVHLLLSAT PQQAIPDFVK ALKGASARRM FVAYPQLKEK DATA SEQUENCE LWGGNLWNPS YCILTVSENT RAQIQKYIE 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.954 176.870 0.140 0.000 1.165 6 L CA 0.000 54.897 54.840 0.095 0.000 0.813 6 L CB 0.000 42.085 42.059 0.043 0.000 0.961 7 P HA 0.178 nan 4.420 nan 0.000 0.271 7 P C -0.385 176.758 177.300 -0.261 0.000 1.233 7 P CA -0.421 62.486 63.100 -0.323 0.000 0.789 7 P CB 0.780 32.304 31.700 -0.293 0.000 0.951 8 L N 0.944 121.913 121.223 -0.423 0.000 2.499 8 L HA 0.035 4.374 4.340 -0.002 0.000 0.273 8 L C 1.163 177.943 176.870 -0.151 0.000 1.195 8 L CA 0.024 54.745 54.840 -0.199 0.000 0.882 8 L CB -0.230 41.721 42.059 -0.181 0.000 1.133 8 L HN 0.462 nan 8.230 nan 0.000 0.483 9 E N 5.233 125.375 120.200 -0.096 0.000 2.217 9 E HA 0.373 4.722 4.350 -0.002 0.000 0.279 9 E C -0.849 175.687 176.600 -0.107 0.000 1.068 9 E CA 0.350 56.695 56.400 -0.092 0.000 0.882 9 E CB 0.566 30.226 29.700 -0.067 0.000 1.039 9 E HN 0.366 nan 8.360 nan 0.000 0.418 10 M N 3.499 123.018 119.600 -0.133 0.000 2.569 10 M HA 0.394 4.873 4.480 -0.002 0.000 0.279 10 M C -0.823 175.333 176.300 -0.240 0.000 1.253 10 M CA -0.899 54.295 55.300 -0.177 0.000 0.867 10 M CB 2.455 34.967 32.600 -0.147 0.000 1.727 10 M HN 0.287 nan 8.290 nan 0.000 0.467 11 K N 1.129 121.275 120.400 -0.423 0.000 2.221 11 K HA 0.694 5.013 4.320 -0.002 0.000 0.243 11 K C -1.216 175.094 176.600 -0.483 0.000 0.968 11 K CA -0.939 55.041 56.287 -0.512 0.000 0.846 11 K CB 2.296 34.352 32.500 -0.739 0.000 1.141 11 K HN 0.433 nan 8.250 nan 0.000 0.434 12 K N 0.302 120.564 120.400 -0.231 0.000 2.427 12 K HA 0.521 4.840 4.320 -0.002 0.000 0.252 12 K C -0.642 175.986 176.600 0.045 0.000 0.931 12 K CA -0.845 55.403 56.287 -0.065 0.000 0.793 12 K CB 2.246 34.701 32.500 -0.075 0.000 1.211 12 K HN 0.776 nan 8.250 nan 0.000 0.426 13 G N 0.514 109.312 108.800 -0.004 0.000 3.211 13 G HA2 0.213 4.172 3.960 -0.002 0.000 0.262 13 G HA3 0.213 4.172 3.960 -0.002 0.000 0.262 13 G C 0.266 174.850 174.900 -0.528 0.000 1.352 13 G CA -0.413 44.574 45.100 -0.188 0.000 1.004 13 G HN 0.517 nan 8.290 nan 0.000 0.559 14 R N -0.605 119.559 120.500 -0.560 0.000 2.097 14 R HA 0.007 4.346 4.340 -0.002 0.000 0.236 14 R C 1.772 177.814 176.300 -0.430 0.000 1.135 14 R CA 2.409 58.283 56.100 -0.377 0.000 0.934 14 R CB -0.815 29.375 30.300 -0.183 0.000 0.846 14 R HN 0.597 nan 8.270 nan 0.000 0.431 15 G N -1.531 106.866 108.800 -0.671 0.000 4.144 15 G HA2 0.334 4.293 3.960 -0.002 0.000 0.297 15 G HA3 0.334 4.293 3.960 -0.002 0.000 0.297 15 G C -1.203 173.649 174.900 -0.079 0.000 1.090 15 G CA -0.097 44.861 45.100 -0.237 0.000 0.870 15 G HN 0.350 nan 8.290 nan 0.000 0.532 16 Y N -3.118 117.234 120.300 0.087 0.000 2.604 16 Y HA 0.666 5.215 4.550 -0.002 0.000 0.331 16 Y C -1.210 174.810 175.900 0.200 0.000 1.158 16 Y CA -1.783 56.393 58.100 0.127 0.000 1.056 16 Y CB 0.963 39.492 38.460 0.115 0.000 1.330 16 Y HN -0.076 nan 8.280 nan 0.000 0.457 17 V N 3.276 123.397 119.914 0.345 0.000 2.540 17 V HA 0.730 4.849 4.120 -0.002 0.000 0.302 17 V C -1.138 175.129 176.094 0.289 0.000 1.035 17 V CA -0.808 61.615 62.300 0.205 0.000 0.873 17 V CB 1.294 33.155 31.823 0.063 0.000 0.992 17 V HN 0.901 nan 8.190 nan 0.000 0.428 18 Y N 2.044 122.396 120.300 0.088 0.000 2.689 18 Y HA 0.823 5.373 4.550 -0.001 0.000 0.333 18 Y C -1.140 174.773 175.900 0.021 0.000 1.208 18 Y CA -1.124 57.010 58.100 0.057 0.000 1.055 18 Y CB 1.779 40.283 38.460 0.072 0.000 1.304 18 Y HN 0.411 nan 8.280 nan 0.000 0.455 19 Q N 2.435 122.313 119.800 0.131 0.000 2.483 19 Q HA 0.475 4.814 4.340 -0.002 0.000 0.245 19 Q C -2.294 173.749 176.000 0.071 0.000 0.902 19 Q CA -0.306 55.520 55.803 0.037 0.000 0.767 19 Q CB 1.790 30.510 28.738 -0.031 0.000 1.341 19 Q HN 0.893 nan 8.270 nan 0.000 0.453 20 L N 2.594 123.874 121.223 0.094 0.000 2.372 20 L HA 0.616 4.955 4.340 -0.002 0.000 0.274 20 L C -0.146 176.573 176.870 -0.252 0.000 0.988 20 L CA -0.460 54.319 54.840 -0.101 0.000 0.833 20 L CB 1.907 43.949 42.059 -0.027 0.000 1.236 20 L HN 0.399 nan 8.230 nan 0.000 0.410 21 E N 2.589 122.533 120.200 -0.427 0.000 2.293 21 E HA 0.615 4.964 4.350 -0.002 0.000 0.270 21 E C -1.780 174.530 176.600 -0.485 0.000 0.879 21 E CA -0.792 55.406 56.400 -0.338 0.000 0.756 21 E CB 2.842 32.462 29.700 -0.133 0.000 1.208 21 E HN 0.314 nan 8.360 nan 0.000 0.428 22 Y N -0.109 120.245 120.300 0.090 0.000 2.524 22 Y HA 0.316 4.866 4.550 -0.001 0.000 0.347 22 Y C -0.441 175.575 175.900 0.194 0.000 1.005 22 Y CA -1.133 57.059 58.100 0.154 0.000 1.025 22 Y CB 1.636 40.224 38.460 0.213 0.000 1.275 22 Y HN 0.532 nan 8.280 nan 0.000 0.460 23 H N 3.103 122.334 119.070 0.268 0.000 2.638 23 H HA 0.460 5.015 4.556 -0.001 0.000 0.303 23 H C -1.838 173.620 175.328 0.217 0.000 1.034 23 H CA -1.299 54.865 56.048 0.193 0.000 1.225 23 H CB 0.929 30.780 29.762 0.149 0.000 1.394 23 H HN 0.585 nan 8.280 nan 0.000 0.477 24 L N 7.049 128.481 121.223 0.350 0.000 2.296 24 L HA 0.552 4.891 4.340 -0.002 0.000 0.286 24 L C -1.261 175.682 176.870 0.121 0.000 1.023 24 L CA -0.396 54.589 54.840 0.242 0.000 0.812 24 L CB 0.553 42.811 42.059 0.332 0.000 1.223 24 L HN 0.622 nan 8.230 nan 0.000 0.421 25 I N 4.677 125.272 120.570 0.040 0.000 2.647 25 I HA 0.577 4.746 4.170 -0.002 0.000 0.295 25 I C -1.445 174.709 176.117 0.061 0.000 1.078 25 I CA -0.549 60.664 61.300 -0.146 0.000 1.048 25 I CB 1.883 39.681 38.000 -0.336 0.000 1.239 25 I HN 0.830 nan 8.210 nan 0.000 0.421 26 W N 4.516 125.704 121.300 -0.187 0.000 3.213 26 W HA 0.758 5.417 4.660 -0.002 0.000 0.318 26 W C -1.896 174.562 176.519 -0.102 0.000 1.248 26 W CA -0.800 56.446 57.345 -0.164 0.000 1.187 26 W CB 0.358 29.664 29.460 -0.257 0.000 1.403 26 W HN 0.387 nan 8.180 nan 0.000 0.556 27 C N 1.511 120.928 119.300 0.195 0.000 2.401 27 C HA 0.742 5.201 4.460 -0.002 0.000 0.356 27 C C 0.631 175.873 174.990 0.421 0.000 1.192 27 C CA -0.626 58.513 59.018 0.202 0.000 2.028 27 C CB 1.405 29.210 27.740 0.107 0.000 2.344 27 C HN 0.537 nan 8.230 nan 0.000 0.525 28 V N 2.075 122.206 119.914 0.363 0.000 2.775 28 V HA 0.156 4.275 4.120 -0.002 0.000 0.299 28 V C 0.366 176.527 176.094 0.111 0.000 1.062 28 V CA -0.166 62.336 62.300 0.335 0.000 1.063 28 V CB 0.816 32.759 31.823 0.200 0.000 0.994 28 V HN 0.828 nan 8.190 nan 0.000 0.483 29 K N 3.227 123.613 120.400 -0.024 0.000 2.485 29 K HA 0.007 4.326 4.320 -0.002 0.000 0.277 29 K C -0.008 176.309 176.600 -0.471 0.000 0.990 29 K CA 0.632 56.708 56.287 -0.352 0.000 0.994 29 K CB -0.542 31.636 32.500 -0.535 0.000 0.906 29 K HN 0.609 nan 8.250 nan 0.000 0.488 30 Y N 1.090 121.269 120.300 -0.201 0.000 4.899 30 Y HA -0.407 4.142 4.550 -0.002 0.000 0.241 30 Y C 0.777 176.496 175.900 -0.301 0.000 0.976 30 Y CA 0.930 58.820 58.100 -0.351 0.000 1.952 30 Y CB -1.600 36.402 38.460 -0.764 0.000 1.496 30 Y HN 0.862 nan 8.280 nan 0.000 0.545 31 R N 0.401 120.860 120.500 -0.068 0.000 3.651 31 R HA -0.200 4.139 4.340 -0.002 0.000 0.292 31 R C -0.709 175.648 176.300 0.095 0.000 1.161 31 R CA 0.716 56.834 56.100 0.029 0.000 0.787 31 R CB -1.425 28.899 30.300 0.039 0.000 1.249 31 R HN 0.489 nan 8.270 nan 0.000 0.476 32 H N 1.340 120.490 119.070 0.134 0.000 2.803 32 H HA 0.045 4.600 4.556 -0.002 0.000 0.330 32 H C 0.457 175.834 175.328 0.082 0.000 1.057 32 H CA 0.173 56.288 56.048 0.111 0.000 1.458 32 H CB 0.784 30.618 29.762 0.121 0.000 1.470 32 H HN 0.307 nan 8.280 nan 0.000 0.560 33 Q N 3.158 123.081 119.800 0.204 0.000 3.254 33 Q HA 0.065 4.404 4.340 -0.002 0.000 0.315 33 Q C 1.184 177.225 176.000 0.068 0.000 1.405 33 Q CA -0.192 55.678 55.803 0.113 0.000 0.966 33 Q CB 0.076 28.865 28.738 0.086 0.000 1.706 33 Q HN 0.502 nan 8.270 nan 0.000 0.525 34 V N -2.745 117.209 119.914 0.067 0.000 3.506 34 V HA 0.077 4.196 4.120 -0.002 0.000 0.263 34 V C 0.835 176.910 176.094 -0.032 0.000 1.203 34 V CA 0.305 62.613 62.300 0.013 0.000 1.133 34 V CB -0.200 31.627 31.823 0.007 0.000 0.802 34 V HN 0.432 nan 8.190 nan 0.000 0.459 35 L N 2.571 123.783 121.223 -0.019 0.000 2.391 35 L HA 0.433 4.772 4.340 -0.002 0.000 0.249 35 L C -0.138 176.696 176.870 -0.060 0.000 1.308 35 L CA 0.193 55.005 54.840 -0.046 0.000 1.209 35 L CB 0.323 42.375 42.059 -0.011 0.000 1.401 35 L HN 0.288 nan 8.230 nan 0.000 0.416 36 V N 1.453 121.320 119.914 -0.078 0.000 2.823 36 V HA 0.876 4.995 4.120 -0.002 0.000 0.312 36 V C 0.892 176.934 176.094 -0.087 0.000 1.072 36 V CA 0.428 62.688 62.300 -0.066 0.000 0.937 36 V CB 1.700 33.498 31.823 -0.041 0.000 1.013 36 V HN 0.743 nan 8.190 nan 0.000 0.430 37 G N 5.247 114.010 108.800 -0.063 0.000 2.652 37 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.318 37 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.318 37 G C 0.806 175.657 174.900 -0.081 0.000 1.295 37 G CA 1.353 46.419 45.100 -0.057 0.000 0.999 37 G HN 1.699 nan 8.290 nan 0.000 0.548 38 E N -0.095 120.059 120.200 -0.078 0.000 2.209 38 E HA -0.051 4.298 4.350 -0.002 0.000 0.196 38 E C 2.470 178.907 176.600 -0.271 0.000 0.993 38 E CA 1.943 58.294 56.400 -0.082 0.000 0.819 38 E CB -0.304 29.399 29.700 0.005 0.000 0.745 38 E HN 0.432 nan 8.360 nan 0.000 0.477 39 V N 1.665 121.326 119.914 -0.423 0.000 2.295 39 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 39 V C 2.619 178.484 176.094 -0.383 0.000 1.049 39 V CA 1.907 63.767 62.300 -0.733 0.000 1.024 39 V CB -0.795 30.719 31.823 -0.515 0.000 0.648 39 V HN 0.529 nan 8.190 nan 0.000 0.447 40 A N 0.057 122.759 122.820 -0.197 0.000 1.858 40 A HA -0.258 4.061 4.320 -0.002 0.000 0.216 40 A C 1.986 179.539 177.584 -0.052 0.000 1.190 40 A CA 2.077 54.058 52.037 -0.093 0.000 0.617 40 A CB -0.774 18.184 19.000 -0.069 0.000 0.827 40 A HN 0.525 nan 8.150 nan 0.000 0.443 41 D N -0.276 120.094 120.400 -0.049 0.000 2.133 41 D HA -0.115 4.524 4.640 -0.002 0.000 0.195 41 D C 2.005 178.332 176.300 0.045 0.000 0.997 41 D CA 1.619 55.619 54.000 0.001 0.000 0.840 41 D CB -0.722 40.083 40.800 0.008 0.000 0.947 41 D HN 0.458 nan 8.370 nan 0.000 0.452 42 G N 0.333 109.171 108.800 0.063 0.000 2.421 42 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.217 42 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.217 42 G C 1.571 176.584 174.900 0.188 0.000 1.143 42 G CA 0.446 45.674 45.100 0.213 0.000 0.784 42 G HN 0.246 nan 8.290 nan 0.000 0.541 43 L N 0.646 121.939 121.223 0.115 0.000 2.027 43 L HA 0.106 4.445 4.340 -0.002 0.000 0.206 43 L C 2.671 179.624 176.870 0.138 0.000 1.074 43 L CA 1.930 56.863 54.840 0.155 0.000 0.745 43 L CB -0.529 41.621 42.059 0.152 0.000 0.898 43 L HN 0.098 nan 8.230 nan 0.000 0.433 44 K N -0.292 120.161 120.400 0.088 0.000 2.044 44 K HA -0.202 4.117 4.320 -0.002 0.000 0.210 44 K C 1.778 178.424 176.600 0.077 0.000 1.049 44 K CA 1.798 58.126 56.287 0.068 0.000 0.927 44 K CB -0.425 32.098 32.500 0.038 0.000 0.713 44 K HN 0.437 nan 8.250 nan 0.000 0.443 45 D N 0.810 121.259 120.400 0.082 0.000 2.144 45 D HA -0.129 4.510 4.640 -0.002 0.000 0.199 45 D C 1.937 178.288 176.300 0.086 0.000 0.984 45 D CA 1.034 55.080 54.000 0.077 0.000 0.834 45 D CB -0.183 40.664 40.800 0.079 0.000 0.955 45 D HN 0.229 nan 8.370 nan 0.000 0.465 46 I N 0.544 121.182 120.570 0.113 0.000 2.252 46 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 46 I C 2.388 178.574 176.117 0.116 0.000 1.102 46 I CA 0.602 61.972 61.300 0.117 0.000 1.385 46 I CB -0.128 37.960 38.000 0.148 0.000 1.064 46 I HN -0.039 nan 8.210 nan 0.000 0.414 47 L N 0.195 121.500 121.223 0.135 0.000 2.093 47 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 47 L C 2.738 179.659 176.870 0.086 0.000 1.085 47 L CA 1.293 56.213 54.840 0.134 0.000 0.755 47 L CB -0.564 41.596 42.059 0.170 0.000 0.904 47 L HN 0.180 nan 8.230 nan 0.000 0.435 48 R N -0.114 120.428 120.500 0.070 0.000 2.092 48 R HA -0.180 4.159 4.340 -0.002 0.000 0.231 48 R C 1.926 178.250 176.300 0.041 0.000 1.119 48 R CA 1.676 57.804 56.100 0.047 0.000 0.970 48 R CB -0.367 29.956 30.300 0.039 0.000 0.864 48 R HN 0.301 nan 8.270 nan 0.000 0.440 49 D N 0.738 121.166 120.400 0.048 0.000 2.117 49 D HA -0.119 4.520 4.640 -0.002 0.000 0.197 49 D C 1.731 178.053 176.300 0.036 0.000 0.987 49 D CA 1.130 55.154 54.000 0.040 0.000 0.829 49 D CB 0.050 40.877 40.800 0.044 0.000 0.961 49 D HN 0.128 nan 8.370 nan 0.000 0.460 50 I N 0.277 120.874 120.570 0.044 0.000 2.315 50 I HA -0.175 3.994 4.170 -0.002 0.000 0.248 50 I C 2.463 178.594 176.117 0.023 0.000 1.117 50 I CA 0.907 62.228 61.300 0.036 0.000 1.404 50 I CB -0.292 37.735 38.000 0.044 0.000 1.071 50 I HN 0.048 nan 8.210 nan 0.000 0.419 51 A N 0.854 123.688 122.820 0.022 0.000 1.902 51 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 51 A C 2.557 180.142 177.584 0.001 0.000 1.181 51 A CA 1.877 53.915 52.037 0.001 0.000 0.623 51 A CB -0.848 18.153 19.000 0.001 0.000 0.818 51 A HN 0.415 nan 8.150 nan 0.000 0.443 52 A N -0.769 122.058 122.820 0.011 0.000 1.877 52 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 52 A C 2.095 179.686 177.584 0.012 0.000 1.186 52 A CA 1.651 53.695 52.037 0.011 0.000 0.620 52 A CB -0.630 18.379 19.000 0.016 0.000 0.822 52 A HN 0.638 nan 8.150 nan 0.000 0.443 53 Q N -0.448 119.361 119.800 0.015 0.000 2.291 53 Q HA -0.086 4.253 4.340 -0.002 0.000 0.206 53 Q C 0.801 176.809 176.000 0.013 0.000 0.976 53 Q CA 1.106 56.918 55.803 0.015 0.000 0.875 53 Q CB -0.110 28.638 28.738 0.017 0.000 0.927 53 Q HN 0.643 nan 8.270 nan 0.000 0.450 54 N N -0.739 117.967 118.700 0.010 0.000 2.235 54 N HA 0.062 4.801 4.740 -0.002 0.000 0.209 54 N C 0.206 175.720 175.510 0.006 0.000 1.122 54 N CA 0.619 53.675 53.050 0.010 0.000 0.845 54 N CB 1.283 39.777 38.487 0.011 0.000 1.004 54 N HN 0.260 nan 8.380 nan 0.000 0.499 55 G N 1.609 110.413 108.800 0.007 0.000 2.273 55 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.280 55 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.280 55 G C -0.408 174.491 174.900 -0.002 0.000 1.047 55 G CA 0.103 45.209 45.100 0.011 0.000 0.869 55 G HN 0.222 nan 8.290 nan 0.000 0.502 56 L N -0.035 121.174 121.223 -0.024 0.000 2.322 56 L HA 0.667 5.006 4.340 -0.002 0.000 0.281 56 L C 0.249 177.094 176.870 -0.041 0.000 1.014 56 L CA -1.109 53.694 54.840 -0.062 0.000 0.815 56 L CB 1.754 43.739 42.059 -0.123 0.000 1.247 56 L HN 0.335 nan 8.230 nan 0.000 0.421 57 E N 3.320 123.498 120.200 -0.036 0.000 2.174 57 E HA 0.382 4.731 4.350 -0.002 0.000 0.282 57 E C -1.444 175.140 176.600 -0.027 0.000 0.992 57 E CA -0.647 55.742 56.400 -0.019 0.000 0.803 57 E CB 1.271 30.969 29.700 -0.003 0.000 1.090 57 E HN 0.426 nan 8.360 nan 0.000 0.396 58 V N 7.584 127.488 119.914 -0.016 0.000 2.320 58 V HA 0.050 4.169 4.120 -0.002 0.000 0.265 58 V C 1.239 177.329 176.094 -0.008 0.000 1.048 58 V CA -0.440 61.855 62.300 -0.009 0.000 0.865 58 V CB 0.541 32.366 31.823 0.003 0.000 1.043 58 V HN 0.830 nan 8.190 nan 0.000 0.474 59 I N 3.163 123.727 120.570 -0.010 0.000 2.163 59 I HA -0.021 4.148 4.170 -0.002 0.000 0.240 59 I C 1.064 177.169 176.117 -0.020 0.000 1.081 59 I CA 1.467 62.757 61.300 -0.017 0.000 1.353 59 I CB -0.571 37.415 38.000 -0.024 0.000 1.054 59 I HN 0.533 nan 8.210 nan 0.000 0.407 60 T N 1.650 116.192 114.554 -0.019 0.000 2.916 60 T HA 0.571 4.920 4.350 -0.002 0.000 0.305 60 T C -0.562 174.134 174.700 -0.007 0.000 1.119 60 T CA -0.438 61.648 62.100 -0.024 0.000 1.008 60 T CB 2.810 71.648 68.868 -0.050 0.000 1.129 60 T HN 0.101 nan 8.240 nan 0.000 0.480 61 M N 2.685 122.279 119.600 -0.010 0.000 2.165 61 M HA 0.581 5.060 4.480 -0.002 0.000 0.283 61 M C -1.808 174.481 176.300 -0.019 0.000 0.978 61 M CA -0.329 54.967 55.300 -0.007 0.000 0.948 61 M CB 1.511 34.111 32.600 -0.001 0.000 1.599 61 M HN 0.287 nan 8.290 nan 0.000 0.450 62 E N 4.011 124.201 120.200 -0.016 0.000 2.224 62 E HA 0.486 4.835 4.350 -0.002 0.000 0.265 62 E C -1.452 175.109 176.600 -0.064 0.000 0.878 62 E CA -0.521 55.861 56.400 -0.030 0.000 0.759 62 E CB 2.701 32.384 29.700 -0.027 0.000 1.164 62 E HN 0.580 nan 8.360 nan 0.000 0.414 63 V N 4.529 124.390 119.914 -0.088 0.000 2.313 63 V HA 0.316 4.435 4.120 -0.002 0.000 0.278 63 V C -0.075 175.923 176.094 -0.160 0.000 1.017 63 V CA -0.582 61.638 62.300 -0.133 0.000 0.823 63 V CB 0.848 32.623 31.823 -0.079 0.000 1.010 63 V HN 0.607 nan 8.190 nan 0.000 0.443 64 M N 7.574 126.998 119.600 -0.293 0.000 2.368 64 M HA 0.452 4.931 4.480 -0.002 0.000 0.311 64 M C -1.160 175.018 176.300 -0.202 0.000 1.168 64 M CA -2.238 52.878 55.300 -0.308 0.000 1.044 64 M CB 0.928 33.155 32.600 -0.621 0.000 1.506 64 M HN 0.204 nan 8.290 nan 0.000 0.475 65 P HA -0.176 nan 4.420 nan 0.000 0.218 65 P C -0.062 177.248 177.300 0.018 0.000 1.148 65 P CA 1.662 64.745 63.100 -0.029 0.000 0.822 65 P CB 0.003 31.704 31.700 0.001 0.000 0.784 66 D N -2.418 118.007 120.400 0.041 0.000 2.433 66 D HA 0.001 4.640 4.640 -0.002 0.000 0.211 66 D C 0.908 177.322 176.300 0.191 0.000 1.114 66 D CA -0.066 54.018 54.000 0.141 0.000 0.837 66 D CB -0.465 40.443 40.800 0.179 0.000 0.984 66 D HN 0.337 nan 8.370 nan 0.000 0.505 67 H N -2.267 116.786 119.070 -0.028 0.000 2.960 67 H HA 0.669 5.224 4.556 -0.002 0.000 0.323 67 H C -1.686 173.459 175.328 -0.305 0.000 1.326 67 H CA -0.980 54.963 56.048 -0.174 0.000 1.124 67 H CB 0.953 30.586 29.762 -0.215 0.000 1.853 67 H HN -0.188 nan 8.280 nan 0.000 0.536 68 V N 1.235 120.810 119.914 -0.564 0.000 2.789 68 V HA 0.313 4.432 4.120 -0.002 0.000 0.311 68 V C -0.571 175.156 176.094 -0.611 0.000 1.073 68 V CA -0.686 61.193 62.300 -0.702 0.000 0.921 68 V CB 1.998 33.039 31.823 -1.303 0.000 1.009 68 V HN 0.759 nan 8.190 nan 0.000 0.426 69 H N 4.621 123.536 119.070 -0.259 0.000 2.547 69 H HA 0.633 5.188 4.556 -0.001 0.000 0.342 69 H C -1.196 174.109 175.328 -0.039 0.000 1.048 69 H CA -0.409 55.618 56.048 -0.036 0.000 1.204 69 H CB 2.266 32.103 29.762 0.125 0.000 1.493 69 H HN 0.366 nan 8.280 nan 0.000 0.511 70 L N 3.887 125.209 121.223 0.167 0.000 2.381 70 L HA 0.305 4.644 4.340 -0.002 0.000 0.268 70 L C -0.937 176.054 176.870 0.202 0.000 0.997 70 L CA -1.063 53.858 54.840 0.134 0.000 0.818 70 L CB 2.638 44.773 42.059 0.126 0.000 1.310 70 L HN 0.233 nan 8.230 nan 0.000 0.416 71 L N 4.174 125.451 121.223 0.091 0.000 2.325 71 L HA 0.675 5.014 4.340 -0.002 0.000 0.281 71 L C -0.934 175.962 176.870 0.044 0.000 1.004 71 L CA -0.046 54.828 54.840 0.057 0.000 0.823 71 L CB 1.458 43.490 42.059 -0.046 0.000 1.236 71 L HN 0.394 nan 8.230 nan 0.000 0.415 72 L N 2.592 123.855 121.223 0.066 0.000 2.303 72 L HA 0.785 5.124 4.340 -0.002 0.000 0.256 72 L C -0.326 176.555 176.870 0.020 0.000 1.034 72 L CA -0.741 54.107 54.840 0.014 0.000 0.832 72 L CB 2.072 44.091 42.059 -0.065 0.000 1.403 72 L HN 0.506 nan 8.230 nan 0.000 0.419 73 S N -0.165 115.532 115.700 -0.005 0.000 2.538 73 S HA 0.934 5.403 4.470 -0.002 0.000 0.288 73 S C -1.036 173.582 174.600 0.030 0.000 1.108 73 S CA -0.063 58.143 58.200 0.011 0.000 0.971 73 S CB 1.637 64.844 63.200 0.010 0.000 1.041 73 S HN 0.896 nan 8.310 nan 0.000 0.483 74 A N 2.354 125.227 122.820 0.088 0.000 2.552 74 A HA 0.900 5.219 4.320 -0.002 0.000 0.288 74 A C 0.030 177.678 177.584 0.106 0.000 1.193 74 A CA -0.528 51.565 52.037 0.093 0.000 0.713 74 A CB 0.936 20.004 19.000 0.113 0.000 1.305 74 A HN 1.052 nan 8.150 nan 0.000 0.424 75 T N -2.036 112.507 114.554 -0.018 0.000 2.881 75 T HA 0.557 4.906 4.350 -0.002 0.000 0.278 75 T C -2.183 172.283 174.700 -0.390 0.000 0.982 75 T CA -1.486 60.404 62.100 -0.350 0.000 0.989 75 T CB 1.041 69.776 68.868 -0.222 0.000 1.058 75 T HN 0.203 nan 8.240 nan 0.000 0.529 76 P HA -0.015 nan 4.420 nan 0.000 0.220 76 P C 1.096 178.215 177.300 -0.302 0.000 1.148 76 P CA 0.821 63.638 63.100 -0.472 0.000 0.803 76 P CB -0.011 31.254 31.700 -0.724 0.000 0.782 77 Q N -0.999 118.613 119.800 -0.313 0.000 2.444 77 Q HA 0.017 4.356 4.340 -0.002 0.000 0.206 77 Q C 0.396 176.352 176.000 -0.073 0.000 0.948 77 Q CA 0.611 56.309 55.803 -0.175 0.000 0.946 77 Q CB -0.511 28.137 28.738 -0.150 0.000 1.027 77 Q HN 0.434 nan 8.270 nan 0.000 0.513 78 Q N 0.544 120.330 119.800 -0.024 0.000 2.503 78 Q HA 0.511 4.850 4.340 -0.002 0.000 0.227 78 Q C -0.825 175.244 176.000 0.115 0.000 1.109 78 Q CA -0.524 55.332 55.803 0.088 0.000 0.922 78 Q CB 1.111 29.936 28.738 0.145 0.000 1.249 78 Q HN 0.208 nan 8.270 nan 0.000 0.530 79 A N 2.476 125.281 122.820 -0.025 0.000 2.477 79 A HA 0.121 4.440 4.320 -0.002 0.000 0.246 79 A C 0.977 178.272 177.584 -0.482 0.000 1.078 79 A CA -0.204 51.734 52.037 -0.166 0.000 0.770 79 A CB 0.175 19.085 19.000 -0.150 0.000 1.011 79 A HN 0.928 nan 8.150 nan 0.000 0.494 80 I N 2.502 122.645 120.570 -0.711 0.000 2.194 80 I HA -0.203 3.966 4.170 -0.002 0.000 0.246 80 I C -0.658 174.792 176.117 -1.112 0.000 1.093 80 I CA 1.738 62.224 61.300 -1.357 0.000 1.355 80 I CB -0.995 36.522 38.000 -0.805 0.000 1.046 80 I HN 0.502 nan 8.210 nan 0.000 0.413 81 P HA -0.112 nan 4.420 nan 0.000 0.218 81 P C 0.964 178.023 177.300 -0.401 0.000 1.149 81 P CA 1.328 64.168 63.100 -0.434 0.000 0.817 81 P CB -0.013 31.556 31.700 -0.218 0.000 0.785 82 D N -0.812 119.383 120.400 -0.342 0.000 2.117 82 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 82 D C 1.732 177.941 176.300 -0.152 0.000 0.982 82 D CA 1.160 55.040 54.000 -0.200 0.000 0.828 82 D CB -0.763 39.967 40.800 -0.118 0.000 0.967 82 D HN 0.280 nan 8.370 nan 0.000 0.464 83 F N 0.379 120.209 119.950 -0.200 0.000 2.293 83 F HA 0.029 4.555 4.527 -0.001 0.000 0.297 83 F C 2.024 177.658 175.800 -0.277 0.000 1.089 83 F CA 0.241 58.122 58.000 -0.198 0.000 1.377 83 F CB -1.077 37.828 39.000 -0.158 0.000 1.051 83 F HN -0.224 nan 8.300 nan 0.000 0.511 84 V N 1.424 121.136 119.914 -0.338 0.000 2.307 84 V HA -0.253 3.866 4.120 -0.002 0.000 0.245 84 V C 2.710 178.551 176.094 -0.422 0.000 1.045 84 V CA 2.210 64.227 62.300 -0.472 0.000 1.024 84 V CB -0.828 30.416 31.823 -0.964 0.000 0.651 84 V HN 0.440 nan 8.190 nan 0.000 0.449 85 K N 0.510 120.709 120.400 -0.335 0.000 2.063 85 K HA -0.216 4.103 4.320 -0.002 0.000 0.208 85 K C 2.175 178.677 176.600 -0.163 0.000 1.048 85 K CA 1.724 57.877 56.287 -0.223 0.000 0.928 85 K CB -0.355 32.050 32.500 -0.159 0.000 0.713 85 K HN 0.405 nan 8.250 nan 0.000 0.442 86 A N 1.519 124.266 122.820 -0.121 0.000 1.851 86 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 86 A C 2.192 179.727 177.584 -0.082 0.000 1.195 86 A CA 1.669 53.667 52.037 -0.066 0.000 0.622 86 A CB -0.795 18.194 19.000 -0.019 0.000 0.831 86 A HN 0.335 nan 8.150 nan 0.000 0.444 87 L N -0.910 120.232 121.223 -0.134 0.000 2.046 87 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 87 L C 2.643 179.336 176.870 -0.296 0.000 1.077 87 L CA 1.940 56.677 54.840 -0.172 0.000 0.747 87 L CB -0.431 41.507 42.059 -0.203 0.000 0.896 87 L HN 0.352 nan 8.230 nan 0.000 0.432 88 K N -0.251 119.832 120.400 -0.528 0.000 2.044 88 K HA -0.006 4.313 4.320 -0.002 0.000 0.204 88 K C 2.212 178.827 176.600 0.025 0.000 1.049 88 K CA 1.030 56.986 56.287 -0.552 0.000 0.945 88 K CB -0.486 31.456 32.500 -0.929 0.000 0.724 88 K HN 0.315 nan 8.250 nan 0.000 0.440 89 G N 1.362 110.141 108.800 -0.034 0.000 2.459 89 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 89 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 89 G C 1.631 176.580 174.900 0.082 0.000 1.183 89 G CA 1.094 46.221 45.100 0.045 0.000 0.776 89 G HN 0.355 nan 8.290 nan 0.000 0.552 90 A N 0.898 123.750 122.820 0.054 0.000 2.014 90 A HA 0.076 4.395 4.320 -0.002 0.000 0.218 90 A C 2.695 180.349 177.584 0.117 0.000 1.163 90 A CA 2.256 54.335 52.037 0.071 0.000 0.652 90 A CB -0.511 18.517 19.000 0.045 0.000 0.808 90 A HN 0.692 nan 8.150 nan 0.000 0.449 91 S N 0.121 115.928 115.700 0.178 0.000 2.387 91 S HA 0.108 4.577 4.470 -0.002 0.000 0.226 91 S C 2.098 176.831 174.600 0.220 0.000 1.026 91 S CA 1.103 59.462 58.200 0.265 0.000 0.972 91 S CB -0.593 62.869 63.200 0.437 0.000 0.814 91 S HN 0.781 nan 8.310 nan 0.000 0.477 92 A N 2.775 125.734 122.820 0.231 0.000 1.877 92 A HA -0.034 4.285 4.320 -0.002 0.000 0.216 92 A C 2.283 179.887 177.584 0.033 0.000 1.186 92 A CA 1.827 53.821 52.037 -0.071 0.000 0.620 92 A CB -0.850 18.121 19.000 -0.049 0.000 0.822 92 A HN 0.531 nan 8.150 nan 0.000 0.443 93 R N 0.111 120.685 120.500 0.124 0.000 2.080 93 R HA -0.108 4.231 4.340 -0.002 0.000 0.236 93 R C 2.243 178.617 176.300 0.123 0.000 1.137 93 R CA 2.150 58.337 56.100 0.146 0.000 0.943 93 R CB -0.527 29.833 30.300 0.100 0.000 0.846 93 R HN 0.538 nan 8.270 nan 0.000 0.431 94 R N -0.584 119.968 120.500 0.088 0.000 2.092 94 R HA -0.035 4.304 4.340 -0.002 0.000 0.231 94 R C 2.261 178.595 176.300 0.057 0.000 1.119 94 R CA 1.532 57.673 56.100 0.068 0.000 0.970 94 R CB -0.251 30.092 30.300 0.071 0.000 0.864 94 R HN 0.305 nan 8.270 nan 0.000 0.440 95 M N -0.471 119.151 119.600 0.035 0.000 2.175 95 M HA -0.101 4.378 4.480 -0.002 0.000 0.264 95 M C 1.832 178.146 176.300 0.023 0.000 1.063 95 M CA 1.474 56.791 55.300 0.029 0.000 1.119 95 M CB -0.471 32.049 32.600 -0.133 0.000 1.377 95 M HN 0.042 nan 8.290 nan 0.000 0.415 96 F N -0.058 119.909 119.950 0.028 0.000 2.206 96 F HA -0.095 4.431 4.527 -0.001 0.000 0.298 96 F C 2.496 178.298 175.800 0.005 0.000 1.090 96 F CA 0.820 58.831 58.000 0.019 0.000 1.323 96 F CB -1.176 37.821 39.000 -0.005 0.000 1.028 96 F HN -0.149 nan 8.300 nan 0.000 0.492 97 V N -0.417 119.599 119.914 0.169 0.000 2.358 97 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 97 V C 2.478 178.554 176.094 -0.030 0.000 1.047 97 V CA 1.828 64.165 62.300 0.063 0.000 1.035 97 V CB -1.150 30.695 31.823 0.037 0.000 0.658 97 V HN 0.324 nan 8.190 nan 0.000 0.452 98 A N -1.713 121.033 122.820 -0.124 0.000 1.975 98 A HA 0.013 4.332 4.320 -0.002 0.000 0.215 98 A C 1.074 178.284 177.584 -0.623 0.000 1.170 98 A CA 0.833 52.620 52.037 -0.416 0.000 0.656 98 A CB -0.184 18.457 19.000 -0.600 0.000 0.821 98 A HN 0.607 nan 8.150 nan 0.000 0.449 99 Y N -1.244 119.084 120.300 0.046 0.000 2.562 99 Y HA 0.318 4.867 4.550 -0.002 0.000 0.363 99 Y C -2.043 173.915 175.900 0.097 0.000 0.991 99 Y CA -2.059 56.068 58.100 0.046 0.000 1.121 99 Y CB 0.733 39.198 38.460 0.007 0.000 1.159 99 Y HN 0.194 nan 8.280 nan 0.000 0.651 100 P HA -0.283 nan 4.420 nan 0.000 0.218 100 P C 1.589 179.005 177.300 0.194 0.000 1.146 100 P CA 1.598 64.808 63.100 0.184 0.000 0.820 100 P CB 0.275 32.035 31.700 0.100 0.000 0.778 101 Q N -0.166 119.741 119.800 0.178 0.000 2.297 101 Q HA -0.158 4.181 4.340 -0.002 0.000 0.208 101 Q C 1.919 178.024 176.000 0.175 0.000 0.981 101 Q CA 1.373 57.266 55.803 0.149 0.000 0.876 101 Q CB -1.436 27.376 28.738 0.124 0.000 0.921 101 Q HN 0.319 nan 8.270 nan 0.000 0.446 102 L N 0.755 122.112 121.223 0.223 0.000 2.127 102 L HA -0.160 4.179 4.340 -0.002 0.000 0.211 102 L C 2.440 179.525 176.870 0.357 0.000 1.089 102 L CA 1.502 56.485 54.840 0.238 0.000 0.757 102 L CB -0.386 41.770 42.059 0.163 0.000 0.899 102 L HN 0.190 nan 8.230 nan 0.000 0.434 103 K N 0.010 120.626 120.400 0.360 0.000 2.360 103 K HA -0.169 4.150 4.320 -0.002 0.000 0.201 103 K C 1.747 178.533 176.600 0.311 0.000 1.046 103 K CA 0.915 57.367 56.287 0.274 0.000 0.945 103 K CB -0.076 32.499 32.500 0.126 0.000 0.750 103 K HN 0.465 nan 8.250 nan 0.000 0.464 104 E N 0.555 120.904 120.200 0.249 0.000 2.204 104 E HA -0.121 4.228 4.350 -0.002 0.000 0.194 104 E C 1.479 178.295 176.600 0.360 0.000 0.989 104 E CA 0.799 57.335 56.400 0.228 0.000 0.824 104 E CB 0.217 29.991 29.700 0.124 0.000 0.756 104 E HN 0.153 nan 8.360 nan 0.000 0.477 105 K N -0.207 120.376 120.400 0.306 0.000 2.391 105 K HA 0.211 4.530 4.320 -0.002 0.000 0.197 105 K C 0.396 177.091 176.600 0.158 0.000 1.087 105 K CA 0.203 56.618 56.287 0.213 0.000 1.012 105 K CB 1.119 33.595 32.500 -0.039 0.000 0.925 105 K HN 0.060 nan 8.250 nan 0.000 0.547 106 L N 1.367 122.734 121.223 0.239 0.000 2.470 106 L HA 0.296 4.635 4.340 -0.002 0.000 0.253 106 L C -0.265 176.666 176.870 0.102 0.000 1.163 106 L CA -0.683 54.241 54.840 0.140 0.000 0.932 106 L CB 0.434 42.701 42.059 0.347 0.000 1.213 106 L HN 0.176 nan 8.230 nan 0.000 0.485 107 W N 0.172 121.530 121.300 0.096 0.000 3.239 107 W HA 0.456 5.115 4.660 -0.002 0.000 0.348 107 W C 0.986 177.495 176.519 -0.017 0.000 1.183 107 W CA -0.308 57.031 57.345 -0.011 0.000 1.819 107 W CB -0.106 29.351 29.460 -0.004 0.000 1.091 107 W HN 0.289 nan 8.180 nan 0.000 0.629 108 G N 0.469 109.136 108.800 -0.223 0.000 3.042 108 G HA2 0.341 4.300 3.960 -0.002 0.000 0.212 108 G HA3 0.341 4.300 3.960 -0.002 0.000 0.212 108 G C 1.316 176.178 174.900 -0.062 0.000 1.166 108 G CA 0.142 45.182 45.100 -0.100 0.000 0.767 108 G HN 0.908 nan 8.290 nan 0.000 0.546 109 G N -0.236 108.486 108.800 -0.131 0.000 2.141 109 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.231 109 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.231 109 G C -0.178 174.708 174.900 -0.022 0.000 0.984 109 G CA -0.135 44.878 45.100 -0.145 0.000 0.660 109 G HN 0.462 nan 8.290 nan 0.000 0.525 110 N N -0.306 118.426 118.700 0.054 0.000 2.371 110 N HA 0.439 5.178 4.740 -0.002 0.000 0.291 110 N C 0.734 176.341 175.510 0.162 0.000 1.053 110 N CA -0.550 52.561 53.050 0.103 0.000 0.870 110 N CB 2.168 40.638 38.487 -0.029 0.000 1.503 110 N HN 0.089 nan 8.380 nan 0.000 0.485 111 L N 0.573 121.791 121.223 -0.008 0.000 2.253 111 L HA 0.346 4.685 4.340 -0.002 0.000 0.205 111 L C -0.295 176.310 176.870 -0.442 0.000 1.078 111 L CA 0.512 55.059 54.840 -0.488 0.000 0.805 111 L CB 0.349 41.647 42.059 -1.269 0.000 0.963 111 L HN 0.436 nan 8.230 nan 0.000 0.459 112 W N 0.539 121.845 121.300 0.009 0.000 2.516 112 W HA 0.275 4.934 4.660 -0.001 0.000 0.343 112 W C 0.297 176.787 176.519 -0.047 0.000 1.094 112 W CA -0.966 56.392 57.345 0.022 0.000 1.250 112 W CB 0.271 29.743 29.460 0.020 0.000 1.308 112 W HN -0.076 nan 8.180 nan 0.000 0.588 113 N N 3.615 122.483 118.700 0.279 0.000 2.458 113 N HA -0.013 4.726 4.740 -0.002 0.000 0.258 113 N C -1.029 174.541 175.510 0.099 0.000 1.219 113 N CA -1.033 52.068 53.050 0.085 0.000 0.902 113 N CB 1.038 39.581 38.487 0.094 0.000 1.076 113 N HN 0.185 nan 8.380 nan 0.000 0.455 114 P HA -0.003 nan 4.420 nan 0.000 0.239 114 P C -0.283 177.030 177.300 0.023 0.000 1.184 114 P CA 0.417 63.532 63.100 0.024 0.000 0.760 114 P CB 0.318 32.013 31.700 -0.008 0.000 0.884 115 S N -0.182 115.529 115.700 0.019 0.000 2.638 115 S HA 0.568 5.037 4.470 -0.002 0.000 0.298 115 S C -0.525 174.119 174.600 0.073 0.000 1.111 115 S CA -0.415 57.770 58.200 -0.025 0.000 1.027 115 S CB 0.664 63.816 63.200 -0.079 0.000 1.064 115 S HN 0.152 nan 8.310 nan 0.000 0.525 116 Y N -1.434 118.841 120.300 -0.042 0.000 2.545 116 Y HA 0.776 5.324 4.550 -0.002 0.000 0.348 116 Y C -0.536 175.348 175.900 -0.027 0.000 1.002 116 Y CA -1.435 56.656 58.100 -0.015 0.000 1.039 116 Y CB 0.455 38.879 38.460 -0.060 0.000 1.271 116 Y HN 0.658 nan 8.280 nan 0.000 0.467 117 C N 5.268 124.649 119.300 0.136 0.000 2.345 117 C HA 0.838 5.297 4.460 -0.002 0.000 0.323 117 C C -0.733 174.328 174.990 0.118 0.000 1.276 117 C CA -0.754 58.277 59.018 0.022 0.000 1.543 117 C CB -0.582 27.125 27.740 -0.055 0.000 2.211 117 C HN 0.916 nan 8.230 nan 0.000 0.493 118 I N 6.404 127.050 120.570 0.128 0.000 2.533 118 I HA 0.712 4.881 4.170 -0.002 0.000 0.290 118 I C -1.412 174.796 176.117 0.153 0.000 1.056 118 I CA -0.549 60.858 61.300 0.179 0.000 1.057 118 I CB 1.498 39.639 38.000 0.236 0.000 1.240 118 I HN 0.728 nan 8.210 nan 0.000 0.423 119 L N 5.887 127.234 121.223 0.207 0.000 2.408 119 L HA 0.591 4.930 4.340 -0.002 0.000 0.268 119 L C -0.053 176.992 176.870 0.292 0.000 0.986 119 L CA -0.817 54.148 54.840 0.208 0.000 0.820 119 L CB 2.141 44.300 42.059 0.167 0.000 1.303 119 L HN 0.565 nan 8.230 nan 0.000 0.411 120 T N -0.361 114.334 114.554 0.236 0.000 2.898 120 T HA 0.579 4.928 4.350 -0.002 0.000 0.301 120 T C -0.093 174.655 174.700 0.080 0.000 1.049 120 T CA -0.634 61.557 62.100 0.151 0.000 1.095 120 T CB 1.718 70.642 68.868 0.094 0.000 0.976 120 T HN 0.271 nan 8.240 nan 0.000 0.539 121 V N 1.506 121.416 119.914 -0.007 0.000 2.760 121 V HA 0.414 4.533 4.120 -0.002 0.000 0.309 121 V C -0.147 175.928 176.094 -0.032 0.000 1.077 121 V CA -1.079 61.223 62.300 0.003 0.000 0.910 121 V CB 2.373 34.201 31.823 0.009 0.000 1.008 121 V HN 1.095 nan 8.190 nan 0.000 0.424 122 S N 2.347 118.040 115.700 -0.012 0.000 2.474 122 S HA 0.180 4.649 4.470 -0.002 0.000 0.276 122 S C 0.908 175.497 174.600 -0.020 0.000 1.227 122 S CA -0.344 57.848 58.200 -0.014 0.000 1.050 122 S CB 1.480 64.681 63.200 0.001 0.000 0.939 122 S HN 0.936 nan 8.310 nan 0.000 0.490 123 E N 3.577 123.761 120.200 -0.027 0.000 2.158 123 E HA -0.045 4.304 4.350 -0.002 0.000 0.191 123 E C -0.063 176.527 176.600 -0.017 0.000 0.982 123 E CA 1.032 57.415 56.400 -0.028 0.000 0.823 123 E CB 0.166 29.845 29.700 -0.036 0.000 0.766 123 E HN 0.545 nan 8.360 nan 0.000 0.468 124 N N 0.464 119.160 118.700 -0.007 0.000 2.487 124 N HA 0.149 4.888 4.740 -0.002 0.000 0.292 124 N C -0.670 174.849 175.510 0.016 0.000 1.108 124 N CA -0.208 52.847 53.050 0.007 0.000 0.956 124 N CB 1.430 39.928 38.487 0.018 0.000 1.176 124 N HN -0.021 nan 8.380 nan 0.000 0.484 125 T N 1.324 115.892 114.554 0.023 0.000 2.855 125 T HA 0.012 4.361 4.350 -0.002 0.000 0.314 125 T C 1.679 176.394 174.700 0.025 0.000 1.077 125 T CA -0.150 61.963 62.100 0.021 0.000 1.095 125 T CB 1.018 69.900 68.868 0.023 0.000 0.987 125 T HN 0.306 nan 8.240 nan 0.000 0.546 126 R N 1.133 121.643 120.500 0.016 0.000 2.115 126 R HA -0.053 4.286 4.340 -0.002 0.000 0.230 126 R C 2.340 178.647 176.300 0.011 0.000 1.111 126 R CA 1.516 57.625 56.100 0.014 0.000 0.976 126 R CB -1.021 29.284 30.300 0.008 0.000 0.870 126 R HN 0.751 nan 8.270 nan 0.000 0.445 127 A N 0.816 123.641 122.820 0.009 0.000 1.858 127 A HA -0.204 4.115 4.320 -0.002 0.000 0.216 127 A C 2.155 179.740 177.584 0.002 0.000 1.190 127 A CA 1.386 53.421 52.037 -0.004 0.000 0.617 127 A CB -0.491 18.507 19.000 -0.002 0.000 0.827 127 A HN 0.429 nan 8.150 nan 0.000 0.443 128 Q N -0.278 119.553 119.800 0.052 0.000 2.061 128 Q HA -0.192 4.147 4.340 -0.002 0.000 0.204 128 Q C 2.137 178.232 176.000 0.158 0.000 0.984 128 Q CA 1.972 57.861 55.803 0.143 0.000 0.846 128 Q CB -0.547 28.282 28.738 0.152 0.000 0.902 128 Q HN 0.931 nan 8.270 nan 0.000 0.421 129 I N -2.059 118.565 120.570 0.090 0.000 2.353 129 I HA -0.197 3.972 4.170 -0.002 0.000 0.248 129 I C 2.354 178.495 176.117 0.040 0.000 1.119 129 I CA 1.200 62.548 61.300 0.080 0.000 1.417 129 I CB -0.583 37.449 38.000 0.052 0.000 1.078 129 I HN 0.181 nan 8.210 nan 0.000 0.421 130 Q N 1.716 121.520 119.800 0.006 0.000 2.096 130 Q HA -0.256 4.083 4.340 -0.002 0.000 0.204 130 Q C 2.341 178.301 176.000 -0.067 0.000 0.982 130 Q CA 2.169 57.958 55.803 -0.023 0.000 0.850 130 Q CB 0.032 28.753 28.738 -0.029 0.000 0.901 130 Q HN 0.554 nan 8.270 nan 0.000 0.422 131 K N -0.686 119.632 120.400 -0.137 0.000 1.980 131 K HA -0.147 4.172 4.320 -0.002 0.000 0.208 131 K C 1.654 178.052 176.600 -0.337 0.000 1.043 131 K CA 1.406 57.503 56.287 -0.316 0.000 0.938 131 K CB -0.191 31.967 32.500 -0.570 0.000 0.724 131 K HN 0.226 nan 8.250 nan 0.000 0.438 132 Y N -0.104 120.195 120.300 -0.001 0.000 2.571 132 Y HA 0.001 4.550 4.550 -0.003 0.000 0.294 132 Y C 1.294 177.195 175.900 0.002 0.000 1.141 132 Y CA -0.011 58.089 58.100 -0.001 0.000 1.308 132 Y CB 0.247 38.706 38.460 -0.003 0.000 1.002 132 Y HN 0.077 nan 8.280 nan 0.000 0.551 133 I N -0.168 120.460 120.570 0.097 0.000 3.861 133 I HA 0.094 4.263 4.170 -0.002 0.000 0.329 133 I C 0.313 176.448 176.117 0.031 0.000 1.321 133 I CA 0.233 61.572 61.300 0.065 0.000 1.126 133 I CB -0.136 37.897 38.000 0.055 0.000 1.018 133 I HN 0.131 nan 8.210 nan 0.000 0.407 134 E N 0.000 120.206 120.200 0.010 0.000 2.725 134 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 134 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 134 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440