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 2zgn_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGVNIYNISA GTSVDLAAPV TTGDIVTFFS SALNLNAGAG NPNNTTLNLF DATA SEQUENCE AENGAYLLHI AFRLQENVII FNSRQPDGPW LVEQRVSDVA NQFAGIDGKA DATA SEQUENCE MVTVFDHGDK YQVVINEKTV IQYTKQISGL TSSLSYNATE ETSIFSTVVE DATA SEQUENCE AVTYTGLA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.032 176.000 0.053 0.000 1.003 1 Q CA 0.000 55.838 55.803 0.058 0.000 1.022 1 Q CB 0.000 28.765 28.738 0.044 0.000 1.108 2 G N 0.501 109.340 108.800 0.066 0.000 2.752 2 G HA2 0.528 4.485 3.960 -0.005 0.000 0.298 2 G HA3 0.528 4.485 3.960 -0.005 0.000 0.298 2 G C -1.560 173.347 174.900 0.011 0.000 1.434 2 G CA -0.373 44.749 45.100 0.035 0.000 1.004 2 G HN 0.103 nan 8.290 nan 0.000 0.560 3 V N 2.187 122.077 119.914 -0.040 0.000 2.581 3 V HA 0.598 4.715 4.120 -0.005 0.000 0.303 3 V C -0.311 175.688 176.094 -0.159 0.000 1.041 3 V CA -0.966 61.245 62.300 -0.148 0.000 0.907 3 V CB 1.844 33.582 31.823 -0.143 0.000 0.994 3 V HN 0.718 nan 8.190 nan 0.000 0.442 4 N N 3.744 122.319 118.700 -0.208 0.000 2.260 4 N HA 0.567 5.304 4.740 -0.005 0.000 0.293 4 N C -1.690 173.618 175.510 -0.337 0.000 1.058 4 N CA -0.578 52.320 53.050 -0.252 0.000 0.824 4 N CB 2.687 41.110 38.487 -0.106 0.000 1.551 4 N HN 0.372 nan 8.380 nan 0.000 0.475 5 I N 2.199 122.460 120.570 -0.516 0.000 2.433 5 I HA 0.434 4.601 4.170 -0.005 0.000 0.292 5 I C -1.033 174.728 176.117 -0.593 0.000 1.001 5 I CA -0.516 60.554 61.300 -0.384 0.000 1.119 5 I CB 0.600 38.460 38.000 -0.232 0.000 1.289 5 I HN 0.423 nan 8.210 nan 0.000 0.438 6 Y N 3.207 123.484 120.300 -0.038 0.000 2.386 6 Y HA 0.372 4.921 4.550 -0.001 0.000 0.334 6 Y C -0.052 175.864 175.900 0.025 0.000 1.002 6 Y CA -0.761 57.336 58.100 -0.005 0.000 1.068 6 Y CB 1.594 40.054 38.460 -0.000 0.000 1.203 6 Y HN 0.479 nan 8.280 nan 0.000 0.443 7 N N 3.954 122.754 118.700 0.168 0.000 2.426 7 N HA 0.531 5.268 4.740 -0.005 0.000 0.257 7 N C -1.240 174.377 175.510 0.179 0.000 1.002 7 N CA -0.345 52.788 53.050 0.139 0.000 0.942 7 N CB 1.059 39.597 38.487 0.085 0.000 1.112 7 N HN 0.474 nan 8.380 nan 0.000 0.499 8 I N 1.437 122.137 120.570 0.217 0.000 2.354 8 I HA 0.166 4.333 4.170 -0.005 0.000 0.286 8 I C 0.225 176.528 176.117 0.309 0.000 1.007 8 I CA -0.466 60.990 61.300 0.260 0.000 1.167 8 I CB 1.405 39.605 38.000 0.333 0.000 1.320 8 I HN 0.403 nan 8.210 nan 0.000 0.458 9 S N 4.467 120.290 115.700 0.204 0.000 2.565 9 S HA 0.455 4.922 4.470 -0.005 0.000 0.276 9 S C 0.494 175.146 174.600 0.087 0.000 1.326 9 S CA -0.667 57.630 58.200 0.163 0.000 1.045 9 S CB 0.772 64.025 63.200 0.088 0.000 0.918 9 S HN 0.684 nan 8.310 nan 0.000 0.505 10 A N 2.991 125.808 122.820 -0.005 0.000 2.573 10 A HA 0.428 4.745 4.320 -0.005 0.000 0.250 10 A C 1.489 178.908 177.584 -0.275 0.000 1.049 10 A CA 0.552 52.333 52.037 -0.427 0.000 0.767 10 A CB -1.208 17.623 19.000 -0.283 0.000 0.965 10 A HN 1.964 nan 8.150 nan 0.000 0.514 11 G N 1.877 110.476 108.800 -0.334 0.000 2.141 11 G HA2 -0.101 3.856 3.960 -0.005 0.000 0.242 11 G HA3 -0.101 3.856 3.960 -0.005 0.000 0.242 11 G C 0.448 175.313 174.900 -0.059 0.000 0.982 11 G CA 1.050 46.062 45.100 -0.147 0.000 0.662 11 G HN 2.253 nan 8.290 nan 0.000 0.527 12 T N -2.874 111.662 114.554 -0.030 0.000 2.883 12 T HA 0.834 5.181 4.350 -0.005 0.000 0.284 12 T C -0.063 174.668 174.700 0.053 0.000 1.041 12 T CA 0.305 62.413 62.100 0.014 0.000 1.007 12 T CB 2.318 71.204 68.868 0.031 0.000 1.220 12 T HN 1.188 nan 8.240 nan 0.000 0.552 13 S N -1.245 114.472 115.700 0.028 0.000 2.704 13 S HA 0.811 5.278 4.470 -0.005 0.000 0.296 13 S C -1.629 172.982 174.600 0.019 0.000 1.138 13 S CA -0.564 57.650 58.200 0.024 0.000 0.875 13 S CB 1.670 64.818 63.200 -0.087 0.000 1.151 13 S HN 1.262 nan 8.310 nan 0.000 0.500 14 V N 1.836 121.748 119.914 -0.003 0.000 2.851 14 V HA 0.484 4.601 4.120 -0.005 0.000 0.307 14 V C -1.912 174.123 176.094 -0.098 0.000 1.129 14 V CA -0.713 61.568 62.300 -0.033 0.000 0.932 14 V CB 2.171 33.975 31.823 -0.031 0.000 1.024 14 V HN 0.995 nan 8.190 nan 0.000 0.426 15 D N 5.429 125.792 120.400 -0.062 0.000 2.256 15 D HA 0.429 5.066 4.640 -0.005 0.000 0.250 15 D C -0.166 176.088 176.300 -0.077 0.000 1.093 15 D CA 0.104 54.069 54.000 -0.059 0.000 0.882 15 D CB 1.911 42.702 40.800 -0.014 0.000 1.185 15 D HN 0.473 nan 8.370 nan 0.000 0.437 16 L N 1.555 122.721 121.223 -0.095 0.000 2.326 16 L HA 0.283 4.620 4.340 -0.005 0.000 0.278 16 L C 1.520 178.442 176.870 0.087 0.000 1.092 16 L CA -0.593 54.215 54.840 -0.054 0.000 0.810 16 L CB 1.281 43.290 42.059 -0.083 0.000 1.153 16 L HN 0.449 nan 8.230 nan 0.000 0.439 17 A N 3.149 126.088 122.820 0.198 0.000 1.968 17 A HA 0.244 4.561 4.320 -0.005 0.000 0.217 17 A C 1.022 178.658 177.584 0.087 0.000 1.169 17 A CA 1.229 53.341 52.037 0.125 0.000 0.638 17 A CB -0.074 18.994 19.000 0.114 0.000 0.812 17 A HN 0.720 nan 8.150 nan 0.000 0.446 18 A N 0.675 123.556 122.820 0.101 0.000 2.332 18 A HA 0.637 4.954 4.320 -0.005 0.000 0.300 18 A C -2.830 174.791 177.584 0.062 0.000 1.153 18 A CA -1.778 50.301 52.037 0.070 0.000 0.764 18 A CB 0.875 19.914 19.000 0.065 0.000 1.174 18 A HN 0.173 nan 8.150 nan 0.000 0.467 19 P HA 0.215 nan 4.420 nan 0.000 0.269 19 P C -0.409 176.924 177.300 0.056 0.000 1.215 19 P CA 0.025 63.154 63.100 0.047 0.000 0.780 19 P CB 1.004 32.732 31.700 0.048 0.000 0.898 20 V N 2.183 122.134 119.914 0.062 0.000 2.407 20 V HA 0.380 4.497 4.120 -0.005 0.000 0.278 20 V C 0.880 177.037 176.094 0.105 0.000 1.037 20 V CA 0.277 62.625 62.300 0.081 0.000 0.900 20 V CB 1.006 32.876 31.823 0.078 0.000 0.983 20 V HN 0.757 nan 8.190 nan 0.000 0.459 21 T N 2.567 117.181 114.554 0.100 0.000 2.742 21 T HA 0.339 4.686 4.350 -0.005 0.000 0.282 21 T C -0.012 174.746 174.700 0.096 0.000 1.025 21 T CA -0.355 61.802 62.100 0.095 0.000 1.020 21 T CB 1.695 70.603 68.868 0.066 0.000 1.317 21 T HN 0.629 nan 8.240 nan 0.000 0.538 22 T N 1.755 116.347 114.554 0.064 0.000 2.765 22 T HA 0.357 4.704 4.350 -0.005 0.000 0.275 22 T C 1.344 176.077 174.700 0.055 0.000 1.007 22 T CA 1.529 63.655 62.100 0.042 0.000 1.175 22 T CB -0.430 68.434 68.868 -0.005 0.000 0.993 22 T HN 1.253 nan 8.240 nan 0.000 0.510 23 G N 3.290 112.142 108.800 0.086 0.000 2.195 23 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.246 23 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.246 23 G C -0.097 174.889 174.900 0.143 0.000 0.984 23 G CA -0.113 45.051 45.100 0.106 0.000 0.633 23 G HN 0.667 nan 8.290 nan 0.000 0.525 24 D N 0.008 120.494 120.400 0.143 0.000 2.432 24 D HA 0.753 5.390 4.640 -0.005 0.000 0.258 24 D C 0.806 177.188 176.300 0.137 0.000 1.146 24 D CA 0.009 54.092 54.000 0.138 0.000 1.015 24 D CB 1.251 42.122 40.800 0.117 0.000 1.107 24 D HN 0.341 nan 8.370 nan 0.000 0.529 25 I N -0.128 120.508 120.570 0.109 0.000 2.769 25 I HA 0.419 4.586 4.170 -0.005 0.000 0.298 25 I C -1.027 175.106 176.117 0.027 0.000 1.128 25 I CA -1.110 60.197 61.300 0.011 0.000 1.031 25 I CB 2.654 40.604 38.000 -0.084 0.000 1.235 25 I HN -0.046 nan 8.210 nan 0.000 0.423 26 V N 3.763 123.625 119.914 -0.087 0.000 2.668 26 V HA 0.605 4.722 4.120 -0.005 0.000 0.304 26 V C -0.988 174.944 176.094 -0.271 0.000 1.071 26 V CA 0.188 62.378 62.300 -0.183 0.000 0.894 26 V CB 2.256 33.938 31.823 -0.234 0.000 1.008 26 V HN 0.837 nan 8.190 nan 0.000 0.425 27 T N 7.489 121.841 114.554 -0.337 0.000 2.824 27 T HA 0.644 4.991 4.350 -0.005 0.000 0.282 27 T C -0.977 173.344 174.700 -0.631 0.000 0.993 27 T CA -0.041 61.798 62.100 -0.435 0.000 0.967 27 T CB 1.104 69.678 68.868 -0.489 0.000 0.960 27 T HN 0.424 nan 8.240 nan 0.000 0.441 28 F N 2.443 122.129 119.950 -0.440 0.000 2.415 28 F HA 0.593 5.118 4.527 -0.003 0.000 0.348 28 F C -0.239 175.216 175.800 -0.575 0.000 1.119 28 F CA -1.047 56.735 58.000 -0.363 0.000 1.069 28 F CB 0.801 39.648 39.000 -0.256 0.000 1.124 28 F HN 0.463 nan 8.300 nan 0.000 0.472 29 F N 1.638 121.547 119.950 -0.067 0.000 2.444 29 F HA 0.452 4.977 4.527 -0.003 0.000 0.342 29 F C 0.279 175.923 175.800 -0.261 0.000 1.121 29 F CA -0.633 57.278 58.000 -0.147 0.000 0.997 29 F CB 1.890 40.836 39.000 -0.089 0.000 1.130 29 F HN 0.325 nan 8.300 nan 0.000 0.454 30 S N 0.978 116.553 115.700 -0.208 0.000 2.482 30 S HA 0.352 4.819 4.470 -0.005 0.000 0.303 30 S C 0.414 174.951 174.600 -0.105 0.000 1.091 30 S CA -0.575 57.443 58.200 -0.304 0.000 1.057 30 S CB 1.110 63.873 63.200 -0.727 0.000 1.031 30 S HN 0.663 nan 8.310 nan 0.000 0.485 31 S N 2.819 118.488 115.700 -0.053 0.000 2.660 31 S HA 0.639 5.106 4.470 -0.005 0.000 0.227 31 S C 0.270 174.866 174.600 -0.006 0.000 0.948 31 S CA -0.040 58.150 58.200 -0.016 0.000 0.948 31 S CB -0.292 62.903 63.200 -0.008 0.000 0.779 31 S HN 1.136 nan 8.310 nan 0.000 0.487 32 A N 0.609 123.426 122.820 -0.006 0.000 2.608 32 A HA 0.724 5.041 4.320 -0.005 0.000 0.292 32 A C -1.724 175.869 177.584 0.015 0.000 1.066 32 A CA -0.714 51.328 52.037 0.008 0.000 0.676 32 A CB 1.019 20.030 19.000 0.019 0.000 1.277 32 A HN 0.409 nan 8.150 nan 0.000 0.413 33 L N 1.759 122.968 121.223 -0.023 0.000 2.439 33 L HA 0.498 4.835 4.340 -0.005 0.000 0.270 33 L C -1.286 175.523 176.870 -0.101 0.000 0.972 33 L CA -0.657 54.127 54.840 -0.093 0.000 0.836 33 L CB 2.012 43.995 42.059 -0.127 0.000 1.255 33 L HN 0.809 nan 8.230 nan 0.000 0.404 34 N N 6.418 125.033 118.700 -0.141 0.000 2.844 34 N HA 0.231 4.968 4.740 -0.005 0.000 0.268 34 N C 0.628 176.056 175.510 -0.137 0.000 1.574 34 N CA -0.309 52.676 53.050 -0.108 0.000 0.838 34 N CB 1.296 39.736 38.487 -0.078 0.000 1.177 34 N HN 0.582 nan 8.380 nan 0.000 0.495 35 L N -0.195 120.948 121.223 -0.133 0.000 2.633 35 L HA -0.019 4.318 4.340 -0.005 0.000 0.235 35 L C 0.302 177.132 176.870 -0.066 0.000 1.163 35 L CA 0.870 55.643 54.840 -0.111 0.000 0.859 35 L CB -0.333 41.682 42.059 -0.073 0.000 0.973 35 L HN 0.122 nan 8.230 nan 0.000 0.451 36 N N -0.134 118.531 118.700 -0.059 0.000 2.338 36 N HA 0.272 5.009 4.740 -0.005 0.000 0.251 36 N C 0.269 175.754 175.510 -0.042 0.000 1.199 36 N CA -0.091 52.935 53.050 -0.040 0.000 0.879 36 N CB 0.680 39.150 38.487 -0.028 0.000 1.159 36 N HN 0.162 nan 8.380 nan 0.000 0.514 37 A N -0.377 122.410 122.820 -0.056 0.000 2.267 37 A HA 0.696 5.013 4.320 -0.005 0.000 0.271 37 A C 1.234 178.794 177.584 -0.041 0.000 1.131 37 A CA -0.088 51.918 52.037 -0.051 0.000 0.818 37 A CB -0.406 18.552 19.000 -0.071 0.000 1.118 37 A HN 0.259 nan 8.150 nan 0.000 0.501 38 G N -1.444 107.334 108.800 -0.035 0.000 2.529 38 G HA2 0.507 4.464 3.960 -0.005 0.000 0.277 38 G HA3 0.507 4.464 3.960 -0.005 0.000 0.277 38 G C 0.423 175.305 174.900 -0.030 0.000 1.383 38 G CA 0.115 45.198 45.100 -0.028 0.000 1.050 38 G HN 1.544 nan 8.290 nan 0.000 0.526 39 A N -0.704 122.101 122.820 -0.025 0.000 2.409 39 A HA 0.603 4.920 4.320 -0.005 0.000 0.262 39 A C 0.987 178.554 177.584 -0.028 0.000 1.113 39 A CA 0.297 52.319 52.037 -0.025 0.000 0.790 39 A CB -0.084 18.904 19.000 -0.020 0.000 1.046 39 A HN 1.270 nan 8.150 nan 0.000 0.496 40 G N 0.441 109.222 108.800 -0.031 0.000 2.636 40 G HA2 0.245 4.202 3.960 -0.005 0.000 0.246 40 G HA3 0.245 4.202 3.960 -0.005 0.000 0.246 40 G C 0.419 175.302 174.900 -0.028 0.000 1.216 40 G CA -0.352 44.728 45.100 -0.033 0.000 0.854 40 G HN 0.875 nan 8.290 nan 0.000 0.572 41 N N 0.268 118.953 118.700 -0.025 0.000 2.458 41 N HA 0.186 4.923 4.740 -0.005 0.000 0.274 41 N C -0.955 174.544 175.510 -0.019 0.000 1.242 41 N CA -1.054 51.985 53.050 -0.018 0.000 0.904 41 N CB 0.555 39.035 38.487 -0.011 0.000 1.206 41 N HN 0.348 nan 8.380 nan 0.000 0.510 42 P HA 0.069 nan 4.420 nan 0.000 0.245 42 P C -0.771 176.497 177.300 -0.052 0.000 1.206 42 P CA 0.182 63.255 63.100 -0.045 0.000 0.781 42 P CB 0.131 31.796 31.700 -0.058 0.000 0.994 43 N N 0.763 119.435 118.700 -0.047 0.000 2.499 43 N HA 0.126 4.863 4.740 -0.005 0.000 0.281 43 N C 1.003 176.492 175.510 -0.034 0.000 1.098 43 N CA -0.513 52.508 53.050 -0.049 0.000 0.979 43 N CB 0.671 39.133 38.487 -0.041 0.000 1.121 43 N HN -0.043 nan 8.380 nan 0.000 0.466 44 N N 0.292 118.969 118.700 -0.037 0.000 2.368 44 N HA 0.028 4.765 4.740 -0.005 0.000 0.178 44 N C -0.311 175.168 175.510 -0.053 0.000 1.021 44 N CA 0.998 54.015 53.050 -0.054 0.000 0.875 44 N CB 0.491 38.928 38.487 -0.083 0.000 1.020 44 N HN 0.454 nan 8.380 nan 0.000 0.433 45 T N 0.164 114.700 114.554 -0.029 0.000 2.916 45 T HA 0.440 4.787 4.350 -0.005 0.000 0.305 45 T C -0.617 174.167 174.700 0.140 0.000 1.119 45 T CA -0.691 61.421 62.100 0.019 0.000 1.008 45 T CB 2.501 71.207 68.868 -0.270 0.000 1.129 45 T HN 0.161 nan 8.240 nan 0.000 0.480 46 T N 0.406 115.062 114.554 0.170 0.000 2.923 46 T HA 0.791 5.138 4.350 -0.005 0.000 0.311 46 T C -1.427 173.367 174.700 0.157 0.000 1.183 46 T CA -0.860 61.299 62.100 0.097 0.000 1.020 46 T CB 0.961 69.876 68.868 0.080 0.000 1.165 46 T HN 0.446 nan 8.240 nan 0.000 0.482 47 L N 2.617 123.847 121.223 0.013 0.000 2.410 47 L HA 0.649 4.986 4.340 -0.005 0.000 0.270 47 L C -0.730 176.086 176.870 -0.090 0.000 0.983 47 L CA -0.984 53.765 54.840 -0.151 0.000 0.822 47 L CB 2.040 43.779 42.059 -0.533 0.000 1.285 47 L HN 0.716 nan 8.230 nan 0.000 0.409 48 N N 4.046 122.760 118.700 0.024 0.000 2.284 48 N HA 0.634 5.371 4.740 -0.005 0.000 0.289 48 N C -1.443 174.032 175.510 -0.060 0.000 1.179 48 N CA -0.625 52.405 53.050 -0.033 0.000 0.774 48 N CB 2.959 41.411 38.487 -0.059 0.000 1.548 48 N HN 0.364 nan 8.380 nan 0.000 0.473 49 L N 1.663 122.735 121.223 -0.252 0.000 2.343 49 L HA 0.550 4.887 4.340 -0.005 0.000 0.278 49 L C -0.980 175.709 176.870 -0.301 0.000 0.996 49 L CA -0.584 54.175 54.840 -0.134 0.000 0.831 49 L CB 0.572 42.547 42.059 -0.141 0.000 1.232 49 L HN 0.355 nan 8.230 nan 0.000 0.413 50 F N 1.230 121.174 119.950 -0.010 0.000 2.483 50 F HA 0.757 5.281 4.527 -0.006 0.000 0.329 50 F C 0.745 176.539 175.800 -0.010 0.000 1.064 50 F CA -0.495 57.471 58.000 -0.058 0.000 0.986 50 F CB 1.696 40.611 39.000 -0.143 0.000 1.218 50 F HN 0.481 nan 8.300 nan 0.000 0.484 51 A N 0.898 123.834 122.820 0.193 0.000 2.247 51 A HA 0.435 4.752 4.320 -0.005 0.000 0.313 51 A C 1.030 178.671 177.584 0.094 0.000 1.109 51 A CA -0.498 51.614 52.037 0.126 0.000 0.890 51 A CB 0.377 19.441 19.000 0.106 0.000 1.239 51 A HN 0.892 nan 8.150 nan 0.000 0.506 52 E N 0.422 120.659 120.200 0.061 0.000 2.049 52 E HA -0.273 4.074 4.350 -0.005 0.000 0.198 52 E C 1.211 177.821 176.600 0.017 0.000 1.007 52 E CA 1.803 58.222 56.400 0.032 0.000 0.809 52 E CB -0.373 29.344 29.700 0.028 0.000 0.749 52 E HN 0.816 nan 8.360 nan 0.000 0.450 53 N N 0.132 118.847 118.700 0.025 0.000 2.609 53 N HA -0.042 4.695 4.740 -0.005 0.000 0.190 53 N C 1.140 176.652 175.510 0.004 0.000 1.157 53 N CA 1.087 54.145 53.050 0.012 0.000 0.918 53 N CB 0.194 38.692 38.487 0.019 0.000 0.978 53 N HN 0.305 nan 8.380 nan 0.000 0.448 54 G N -1.952 106.858 108.800 0.017 0.000 2.175 54 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.244 54 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.244 54 G C 0.259 175.210 174.900 0.085 0.000 0.982 54 G CA 0.076 45.175 45.100 -0.002 0.000 0.641 54 G HN 0.812 nan 8.290 nan 0.000 0.527 55 A N -0.414 122.460 122.820 0.089 0.000 2.483 55 A HA 0.553 4.870 4.320 -0.005 0.000 0.238 55 A C -0.001 177.629 177.584 0.078 0.000 1.070 55 A CA 0.069 52.162 52.037 0.093 0.000 0.770 55 A CB 0.182 19.235 19.000 0.088 0.000 1.008 55 A HN 0.726 nan 8.150 nan 0.000 0.497 56 Y N 2.659 122.971 120.300 0.020 0.000 2.600 56 Y HA 0.169 4.716 4.550 -0.005 0.000 0.351 56 Y C 1.021 176.910 175.900 -0.019 0.000 1.042 56 Y CA -0.153 57.871 58.100 -0.126 0.000 1.333 56 Y CB 0.550 38.944 38.460 -0.110 0.000 1.172 56 Y HN 0.590 nan 8.280 nan 0.000 0.517 57 L N 2.774 124.046 121.223 0.081 0.000 2.005 57 L HA -0.068 4.269 4.340 -0.005 0.000 0.207 57 L C 0.148 177.162 176.870 0.240 0.000 1.072 57 L CA 1.278 56.250 54.840 0.221 0.000 0.744 57 L CB -0.475 41.731 42.059 0.245 0.000 0.895 57 L HN 0.474 nan 8.230 nan 0.000 0.433 58 L N -1.802 119.428 121.223 0.012 0.000 2.470 58 L HA 0.369 4.707 4.340 -0.005 0.000 0.268 58 L C -1.296 175.561 176.870 -0.022 0.000 0.964 58 L CA -0.526 54.251 54.840 -0.105 0.000 0.839 58 L CB 1.440 43.229 42.059 -0.449 0.000 1.276 58 L HN 0.151 nan 8.230 nan 0.000 0.403 59 H N 5.346 124.357 119.070 -0.099 0.000 2.685 59 H HA 0.590 5.143 4.556 -0.005 0.000 0.307 59 H C -1.236 173.921 175.328 -0.286 0.000 1.017 59 H CA -0.467 55.520 56.048 -0.101 0.000 1.237 59 H CB 0.745 30.480 29.762 -0.044 0.000 1.409 59 H HN 0.591 nan 8.280 nan 0.000 0.488 60 I N 4.876 125.112 120.570 -0.557 0.000 2.306 60 I HA 0.434 4.601 4.170 -0.005 0.000 0.288 60 I C -0.232 175.370 176.117 -0.859 0.000 1.036 60 I CA -0.648 60.179 61.300 -0.788 0.000 1.221 60 I CB 0.998 38.699 38.000 -0.498 0.000 1.385 60 I HN 0.665 nan 8.210 nan 0.000 0.472 61 A N 7.308 129.498 122.820 -1.051 0.000 2.304 61 A HA 0.746 5.063 4.320 -0.005 0.000 0.314 61 A C -0.956 176.211 177.584 -0.695 0.000 1.187 61 A CA -0.339 51.256 52.037 -0.736 0.000 0.810 61 A CB 0.359 18.955 19.000 -0.675 0.000 1.183 61 A HN 0.516 nan 8.150 nan 0.000 0.487 62 F N 1.711 121.474 119.950 -0.312 0.000 2.410 62 F HA 0.553 5.077 4.527 -0.005 0.000 0.349 62 F C 0.897 176.582 175.800 -0.192 0.000 1.117 62 F CA -0.050 57.809 58.000 -0.235 0.000 1.104 62 F CB 1.614 40.471 39.000 -0.238 0.000 1.122 62 F HN 0.497 nan 8.300 nan 0.000 0.483 63 R N 4.550 125.039 120.500 -0.017 0.000 2.422 63 R HA 0.383 4.720 4.340 -0.005 0.000 0.307 63 R C 0.387 176.679 176.300 -0.013 0.000 1.004 63 R CA -0.485 55.594 56.100 -0.036 0.000 0.882 63 R CB 1.508 31.761 30.300 -0.078 0.000 1.164 63 R HN 0.734 nan 8.270 nan 0.000 0.489 64 L N 1.881 123.095 121.223 -0.014 0.000 1.988 64 L HA -0.246 4.091 4.340 -0.005 0.000 0.207 64 L C 2.526 179.389 176.870 -0.012 0.000 1.071 64 L CA 1.174 56.007 54.840 -0.011 0.000 0.744 64 L CB -0.352 41.691 42.059 -0.028 0.000 0.893 64 L HN 0.623 nan 8.230 nan 0.000 0.433 65 Q N 0.552 120.339 119.800 -0.020 0.000 2.226 65 Q HA -0.241 4.096 4.340 -0.005 0.000 0.204 65 Q C 1.418 177.407 176.000 -0.019 0.000 0.975 65 Q CA 1.615 57.407 55.803 -0.018 0.000 0.866 65 Q CB -0.590 28.136 28.738 -0.021 0.000 0.915 65 Q HN 0.578 nan 8.270 nan 0.000 0.440 66 E N 0.519 120.704 120.200 -0.025 0.000 2.474 66 E HA 0.020 4.367 4.350 -0.005 0.000 0.194 66 E C -0.278 176.309 176.600 -0.021 0.000 1.041 66 E CA -0.314 56.068 56.400 -0.029 0.000 0.874 66 E CB 0.122 29.795 29.700 -0.046 0.000 0.914 66 E HN 0.271 nan 8.360 nan 0.000 0.498 67 N N 1.173 119.866 118.700 -0.011 0.000 2.678 67 N HA -0.184 4.553 4.740 -0.005 0.000 0.268 67 N C -1.419 174.091 175.510 0.001 0.000 1.010 67 N CA 0.690 53.743 53.050 0.006 0.000 0.784 67 N CB -0.858 37.635 38.487 0.010 0.000 0.905 67 N HN 0.113 nan 8.380 nan 0.000 0.552 68 V N 1.097 121.001 119.914 -0.017 0.000 3.204 68 V HA 0.624 4.742 4.120 -0.005 0.000 0.298 68 V C -1.074 174.958 176.094 -0.104 0.000 1.328 68 V CA -0.925 61.352 62.300 -0.038 0.000 1.035 68 V CB 2.298 34.092 31.823 -0.049 0.000 1.095 68 V HN 0.124 nan 8.190 nan 0.000 0.442 69 I N 5.710 126.191 120.570 -0.148 0.000 2.411 69 I HA 0.493 4.660 4.170 -0.005 0.000 0.284 69 I C -0.356 175.484 176.117 -0.462 0.000 1.012 69 I CA -0.333 60.718 61.300 -0.416 0.000 1.119 69 I CB 1.664 39.397 38.000 -0.446 0.000 1.261 69 I HN 0.427 nan 8.210 nan 0.000 0.448 70 I N 5.619 125.815 120.570 -0.623 0.000 2.566 70 I HA 0.433 4.600 4.170 -0.005 0.000 0.303 70 I C -0.961 174.654 176.117 -0.837 0.000 0.983 70 I CA -0.439 60.575 61.300 -0.478 0.000 1.235 70 I CB 1.397 39.190 38.000 -0.345 0.000 1.386 70 I HN 0.326 nan 8.210 nan 0.000 0.494 71 F N 4.193 124.024 119.950 -0.199 0.000 2.556 71 F HA 0.553 5.076 4.527 -0.005 0.000 0.314 71 F C 0.004 175.808 175.800 0.007 0.000 1.106 71 F CA -0.685 57.196 58.000 -0.200 0.000 0.911 71 F CB 1.433 40.319 39.000 -0.190 0.000 1.190 71 F HN 0.351 nan 8.300 nan 0.000 0.448 72 N N -0.095 118.709 118.700 0.173 0.000 3.339 72 N HA 0.627 5.364 4.740 -0.005 0.000 0.275 72 N C -1.655 174.103 175.510 0.414 0.000 1.514 72 N CA -0.459 52.810 53.050 0.365 0.000 0.879 72 N CB 2.160 40.803 38.487 0.260 0.000 1.557 72 N HN 0.506 nan 8.380 nan 0.000 0.524 73 S N -0.629 115.356 115.700 0.475 0.000 2.705 73 S HA 0.883 5.350 4.470 -0.005 0.000 0.280 73 S C -1.448 173.313 174.600 0.269 0.000 1.174 73 S CA -0.817 57.616 58.200 0.388 0.000 0.823 73 S CB 2.578 65.999 63.200 0.369 0.000 1.162 73 S HN 0.795 nan 8.310 nan 0.000 0.487 74 R N 0.406 120.984 120.500 0.129 0.000 2.858 74 R HA 0.398 4.735 4.340 -0.005 0.000 0.252 74 R C -1.936 174.369 176.300 0.008 0.000 1.063 74 R CA -0.806 55.269 56.100 -0.042 0.000 0.955 74 R CB 0.413 30.440 30.300 -0.455 0.000 1.259 74 R HN 0.413 nan 8.270 nan 0.000 0.477 75 Q N 2.777 122.571 119.800 -0.011 0.000 2.524 75 Q HA 0.179 4.516 4.340 -0.005 0.000 0.246 75 Q C -1.437 174.559 176.000 -0.006 0.000 1.063 75 Q CA -1.105 54.703 55.803 0.009 0.000 0.945 75 Q CB 0.544 29.282 28.738 -0.000 0.000 1.292 75 Q HN 0.510 nan 8.270 nan 0.000 0.518 76 P HA -0.220 nan 4.420 nan 0.000 0.218 76 P C -0.574 176.713 177.300 -0.022 0.000 1.154 76 P CA 1.803 64.904 63.100 0.001 0.000 0.872 76 P CB 0.317 32.016 31.700 -0.001 0.000 0.790 77 D N -1.169 119.211 120.400 -0.034 0.000 2.740 77 D HA 0.284 4.921 4.640 -0.005 0.000 0.301 77 D C 0.884 177.147 176.300 -0.062 0.000 1.408 77 D CA -0.076 53.896 54.000 -0.046 0.000 0.808 77 D CB 1.003 41.786 40.800 -0.029 0.000 1.128 77 D HN 0.143 nan 8.370 nan 0.000 0.465 78 G N 1.392 110.139 108.800 -0.089 0.000 2.887 78 G HA2 0.617 4.574 3.960 -0.005 0.000 0.277 78 G HA3 0.617 4.574 3.960 -0.005 0.000 0.277 78 G C -2.571 172.228 174.900 -0.168 0.000 1.346 78 G CA -1.015 44.029 45.100 -0.092 0.000 1.058 78 G HN -0.146 nan 8.290 nan 0.000 0.535 79 P HA 0.246 nan 4.420 nan 0.000 0.278 79 P C -0.990 176.225 177.300 -0.141 0.000 1.258 79 P CA -0.637 62.390 63.100 -0.122 0.000 0.811 79 P CB 1.167 32.864 31.700 -0.005 0.000 1.063 80 W N 0.275 121.566 121.300 -0.015 0.000 2.190 80 W HA 0.173 4.830 4.660 -0.005 0.000 0.330 80 W C 1.091 177.619 176.519 0.015 0.000 1.299 80 W CA -0.410 56.923 57.345 -0.020 0.000 1.215 80 W CB -0.058 29.375 29.460 -0.044 0.000 1.147 80 W HN 0.191 nan 8.180 nan 0.000 0.563 81 L N 1.681 123.078 121.223 0.290 0.000 2.867 81 L HA 0.307 4.644 4.340 -0.005 0.000 0.158 81 L C 0.183 177.161 176.870 0.180 0.000 1.387 81 L CA -0.990 53.964 54.840 0.191 0.000 1.696 81 L CB -0.883 41.278 42.059 0.171 0.000 2.480 81 L HN -0.028 nan 8.230 nan 0.000 0.522 82 V N 1.400 121.395 119.914 0.136 0.000 2.427 82 V HA 0.064 4.181 4.120 -0.005 0.000 0.268 82 V C 0.254 176.430 176.094 0.137 0.000 1.046 82 V CA -0.394 61.967 62.300 0.102 0.000 0.970 82 V CB 0.394 32.248 31.823 0.051 0.000 1.001 82 V HN 0.567 nan 8.190 nan 0.000 0.476 83 E N 6.230 126.503 120.200 0.122 0.000 2.313 83 E HA 0.294 4.641 4.350 -0.005 0.000 0.272 83 E C -0.907 175.776 176.600 0.138 0.000 1.038 83 E CA -0.635 55.852 56.400 0.145 0.000 0.863 83 E CB 1.435 31.169 29.700 0.055 0.000 1.060 83 E HN 0.523 nan 8.360 nan 0.000 0.402 84 Q N 2.279 122.216 119.800 0.229 0.000 2.226 84 Q HA 0.492 4.829 4.340 -0.005 0.000 0.256 84 Q C -0.413 175.725 176.000 0.230 0.000 0.962 84 Q CA -0.526 55.393 55.803 0.193 0.000 0.887 84 Q CB 1.812 30.677 28.738 0.210 0.000 1.282 84 Q HN 0.513 nan 8.270 nan 0.000 0.449 85 R N -0.080 120.507 120.500 0.146 0.000 2.686 85 R HA 0.719 5.056 4.340 -0.005 0.000 0.283 85 R C -1.167 175.204 176.300 0.118 0.000 0.978 85 R CA -0.727 55.454 56.100 0.135 0.000 0.897 85 R CB 2.046 32.376 30.300 0.050 0.000 1.192 85 R HN 0.257 nan 8.270 nan 0.000 0.457 86 V N 2.305 122.306 119.914 0.145 0.000 2.419 86 V HA 0.207 4.324 4.120 -0.005 0.000 0.287 86 V C -0.056 176.072 176.094 0.057 0.000 1.017 86 V CA -0.779 61.583 62.300 0.104 0.000 0.844 86 V CB 1.505 33.433 31.823 0.175 0.000 1.011 86 V HN 0.975 nan 8.190 nan 0.000 0.429 87 S N 3.013 118.733 115.700 0.034 0.000 2.614 87 S HA 0.465 4.932 4.470 -0.005 0.000 0.265 87 S C 0.015 174.635 174.600 0.033 0.000 1.303 87 S CA -0.214 58.001 58.200 0.024 0.000 1.000 87 S CB 0.945 64.154 63.200 0.016 0.000 0.935 87 S HN 0.962 nan 8.310 nan 0.000 0.551 88 D N 0.083 120.505 120.400 0.036 0.000 4.044 88 D HA -0.122 4.515 4.640 -0.005 0.000 0.242 88 D C 0.565 176.915 176.300 0.084 0.000 1.076 88 D CA 0.461 54.491 54.000 0.051 0.000 1.171 88 D CB -0.958 39.868 40.800 0.043 0.000 0.866 88 D HN 0.367 nan 8.370 nan 0.000 0.413 89 V N 3.417 123.398 119.914 0.112 0.000 2.244 89 V HA -0.226 3.891 4.120 -0.005 0.000 0.244 89 V C 2.774 179.041 176.094 0.288 0.000 1.042 89 V CA 2.477 64.904 62.300 0.210 0.000 1.006 89 V CB -0.809 31.145 31.823 0.218 0.000 0.641 89 V HN 0.717 nan 8.190 nan 0.000 0.446 90 A N 0.228 123.174 122.820 0.209 0.000 2.032 90 A HA -0.305 4.012 4.320 -0.005 0.000 0.221 90 A C 2.151 179.858 177.584 0.206 0.000 1.165 90 A CA 2.137 54.302 52.037 0.213 0.000 0.645 90 A CB -0.896 18.170 19.000 0.109 0.000 0.807 90 A HN 0.641 nan 8.150 nan 0.000 0.453 91 N N -0.956 117.828 118.700 0.140 0.000 2.409 91 N HA -0.123 4.614 4.740 -0.005 0.000 0.179 91 N C 1.226 176.775 175.510 0.064 0.000 1.032 91 N CA 0.824 53.929 53.050 0.092 0.000 0.898 91 N CB -0.044 38.478 38.487 0.058 0.000 0.971 91 N HN 0.437 nan 8.380 nan 0.000 0.441 92 Q N -0.491 119.332 119.800 0.039 0.000 2.311 92 Q HA 0.012 4.349 4.340 -0.005 0.000 0.203 92 Q C 0.787 176.635 176.000 -0.252 0.000 0.954 92 Q CA 0.714 56.439 55.803 -0.130 0.000 0.885 92 Q CB -0.241 28.362 28.738 -0.225 0.000 0.963 92 Q HN 0.444 nan 8.270 nan 0.000 0.471 93 F N 0.433 120.437 119.950 0.090 0.000 2.727 93 F HA 0.344 4.868 4.527 -0.006 0.000 0.302 93 F C 1.034 176.870 175.800 0.060 0.000 1.097 93 F CA -0.504 57.545 58.000 0.081 0.000 1.330 93 F CB 0.015 39.062 39.000 0.077 0.000 1.084 93 F HN -0.189 nan 8.300 nan 0.000 0.578 94 A N 0.331 123.254 122.820 0.173 0.000 2.561 94 A HA 0.394 4.711 4.320 -0.005 0.000 0.234 94 A C 1.547 179.189 177.584 0.097 0.000 1.055 94 A CA 1.034 53.142 52.037 0.119 0.000 0.756 94 A CB -0.582 18.465 19.000 0.080 0.000 0.986 94 A HN 0.876 nan 8.150 nan 0.000 0.505 95 G N 0.611 109.461 108.800 0.083 0.000 2.313 95 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.215 95 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.215 95 G C 0.074 175.020 174.900 0.076 0.000 1.023 95 G CA 0.170 45.311 45.100 0.069 0.000 0.626 95 G HN 1.074 nan 8.290 nan 0.000 0.503 96 I N 1.997 122.628 120.570 0.102 0.000 2.619 96 I HA 0.558 4.725 4.170 -0.005 0.000 0.292 96 I C -1.386 174.794 176.117 0.105 0.000 1.100 96 I CA -0.867 60.492 61.300 0.099 0.000 1.043 96 I CB 2.366 40.434 38.000 0.113 0.000 1.239 96 I HN 0.351 nan 8.210 nan 0.000 0.420 97 D N 2.630 123.072 120.400 0.070 0.000 2.570 97 D HA 0.694 5.331 4.640 -0.005 0.000 0.244 97 D C 0.521 176.839 176.300 0.031 0.000 1.178 97 D CA -0.208 53.821 54.000 0.048 0.000 0.881 97 D CB 1.888 42.709 40.800 0.035 0.000 1.453 97 D HN 0.767 nan 8.370 nan 0.000 0.447 98 G N -0.222 108.585 108.800 0.013 0.000 2.241 98 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.244 98 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.244 98 G C 0.082 174.988 174.900 0.010 0.000 0.998 98 G CA 0.666 45.771 45.100 0.009 0.000 0.621 98 G HN 0.961 nan 8.290 nan 0.000 0.519 99 K N -1.758 118.654 120.400 0.020 0.000 2.680 99 K HA 0.839 5.156 4.320 -0.005 0.000 0.295 99 K C -0.788 175.842 176.600 0.050 0.000 1.052 99 K CA -0.481 55.819 56.287 0.021 0.000 0.863 99 K CB 1.002 33.521 32.500 0.032 0.000 1.549 99 K HN 1.789 nan 8.250 nan 0.000 0.391 100 A N 0.613 123.457 122.820 0.040 0.000 2.569 100 A HA 0.586 4.903 4.320 -0.005 0.000 0.292 100 A C -1.724 175.868 177.584 0.012 0.000 1.032 100 A CA -0.832 51.273 52.037 0.113 0.000 0.669 100 A CB 1.423 20.572 19.000 0.248 0.000 1.290 100 A HN 0.890 nan 8.150 nan 0.000 0.422 101 M N 0.412 120.040 119.600 0.047 0.000 2.386 101 M HA 0.818 5.295 4.480 -0.005 0.000 0.293 101 M C -1.897 174.363 176.300 -0.068 0.000 1.120 101 M CA -0.810 54.411 55.300 -0.132 0.000 0.909 101 M CB 2.091 34.593 32.600 -0.163 0.000 1.661 101 M HN 0.411 nan 8.290 nan 0.000 0.452 102 V N 2.399 122.255 119.914 -0.097 0.000 2.407 102 V HA 0.521 4.638 4.120 -0.005 0.000 0.291 102 V C -0.301 175.828 176.094 0.058 0.000 1.018 102 V CA -0.261 62.080 62.300 0.069 0.000 0.842 102 V CB 1.743 33.693 31.823 0.210 0.000 0.996 102 V HN 1.024 nan 8.190 nan 0.000 0.426 103 T N 4.309 118.876 114.554 0.023 0.000 2.859 103 T HA 0.673 5.020 4.350 -0.005 0.000 0.281 103 T C -0.458 174.261 174.700 0.032 0.000 1.005 103 T CA -0.436 61.634 62.100 -0.050 0.000 1.025 103 T CB 1.900 70.672 68.868 -0.161 0.000 0.977 103 T HN 0.339 nan 8.240 nan 0.000 0.458 104 V N 3.608 123.510 119.914 -0.020 0.000 2.443 104 V HA 0.458 4.575 4.120 -0.005 0.000 0.293 104 V C -1.036 175.092 176.094 0.057 0.000 1.021 104 V CA -0.894 61.458 62.300 0.086 0.000 0.848 104 V CB 1.002 32.865 31.823 0.067 0.000 0.998 104 V HN 0.789 nan 8.190 nan 0.000 0.424 105 F N 2.581 122.636 119.950 0.174 0.000 2.410 105 F HA 0.399 4.923 4.527 -0.005 0.000 0.349 105 F C 0.608 176.585 175.800 0.295 0.000 1.117 105 F CA -0.416 57.698 58.000 0.190 0.000 1.104 105 F CB 1.132 40.218 39.000 0.143 0.000 1.122 105 F HN 0.428 nan 8.300 nan 0.000 0.483 106 D N 2.426 123.087 120.400 0.435 0.000 2.411 106 D HA 0.027 4.664 4.640 -0.005 0.000 0.225 106 D C 0.331 176.793 176.300 0.270 0.000 1.156 106 D CA 0.030 54.254 54.000 0.373 0.000 0.874 106 D CB 0.148 41.132 40.800 0.305 0.000 1.034 106 D HN 0.549 nan 8.370 nan 0.000 0.502 107 H N 2.720 121.858 119.070 0.115 0.000 2.524 107 H HA 0.269 4.822 4.556 -0.005 0.000 0.280 107 H C 1.524 176.849 175.328 -0.005 0.000 1.018 107 H CA 0.945 57.026 56.048 0.055 0.000 1.165 107 H CB 0.132 29.916 29.762 0.036 0.000 1.411 107 H HN 0.648 nan 8.280 nan 0.000 0.569 108 G N 0.892 109.658 108.800 -0.057 0.000 3.444 108 G HA2 -0.437 3.520 3.960 -0.005 0.000 0.222 108 G HA3 -0.437 3.520 3.960 -0.005 0.000 0.222 108 G C 1.299 176.140 174.900 -0.097 0.000 1.358 108 G CA 0.724 45.763 45.100 -0.101 0.000 0.880 108 G HN 0.585 nan 8.290 nan 0.000 0.555 109 D N 0.978 121.347 120.400 -0.053 0.000 2.389 109 D HA 0.264 4.901 4.640 -0.005 0.000 0.206 109 D C 0.929 177.209 176.300 -0.032 0.000 1.055 109 D CA 0.919 54.900 54.000 -0.033 0.000 0.856 109 D CB 0.264 41.067 40.800 0.005 0.000 0.957 109 D HN 0.619 nan 8.370 nan 0.000 0.509 110 K N -1.197 119.206 120.400 0.005 0.000 2.522 110 K HA 0.402 4.719 4.320 -0.005 0.000 0.275 110 K C -1.511 175.110 176.600 0.034 0.000 1.006 110 K CA -0.785 55.512 56.287 0.017 0.000 0.890 110 K CB 1.952 34.490 32.500 0.063 0.000 1.475 110 K HN -0.126 nan 8.250 nan 0.000 0.441 111 Y N 1.399 121.843 120.300 0.240 0.000 2.388 111 Y HA 0.182 4.729 4.550 -0.005 0.000 0.328 111 Y C -0.237 175.764 175.900 0.170 0.000 0.963 111 Y CA -0.710 57.524 58.100 0.223 0.000 1.240 111 Y CB 1.995 40.582 38.460 0.211 0.000 1.118 111 Y HN 0.386 nan 8.280 nan 0.000 0.484 112 Q N 3.704 123.703 119.800 0.332 0.000 2.314 112 Q HA 0.393 4.730 4.340 -0.005 0.000 0.257 112 Q C -1.354 174.810 176.000 0.273 0.000 0.975 112 Q CA -0.445 55.480 55.803 0.202 0.000 0.933 112 Q CB 0.899 29.686 28.738 0.082 0.000 1.195 112 Q HN 0.485 nan 8.270 nan 0.000 0.426 113 V N 5.007 125.014 119.914 0.155 0.000 2.394 113 V HA 0.416 4.533 4.120 -0.005 0.000 0.282 113 V C -0.416 175.760 176.094 0.137 0.000 1.031 113 V CA -0.589 61.809 62.300 0.162 0.000 0.881 113 V CB 1.679 33.595 31.823 0.155 0.000 0.982 113 V HN 0.563 nan 8.190 nan 0.000 0.451 114 V N 6.360 126.372 119.914 0.163 0.000 2.577 114 V HA 0.500 4.617 4.120 -0.005 0.000 0.303 114 V C -0.352 175.788 176.094 0.077 0.000 1.042 114 V CA -0.450 61.922 62.300 0.121 0.000 0.872 114 V CB 2.020 33.957 31.823 0.189 0.000 0.998 114 V HN 0.687 nan 8.190 nan 0.000 0.423 115 I N 5.780 126.359 120.570 0.016 0.000 2.307 115 I HA 0.417 4.584 4.170 -0.005 0.000 0.289 115 I C 0.776 176.875 176.117 -0.030 0.000 1.021 115 I CA 0.002 61.270 61.300 -0.053 0.000 1.224 115 I CB 0.659 38.494 38.000 -0.276 0.000 1.376 115 I HN 0.789 nan 8.210 nan 0.000 0.470 116 N N 4.904 123.619 118.700 0.024 0.000 2.453 116 N HA -0.302 4.435 4.740 -0.005 0.000 0.177 116 N C 0.773 176.316 175.510 0.054 0.000 0.529 116 N CA 2.122 55.204 53.050 0.055 0.000 1.553 116 N CB -0.432 38.098 38.487 0.072 0.000 1.408 116 N HN 0.667 nan 8.380 nan 0.000 0.400 117 E N 1.181 121.408 120.200 0.046 0.000 2.511 117 E HA 0.135 4.482 4.350 -0.005 0.000 0.209 117 E C 0.193 176.814 176.600 0.035 0.000 0.986 117 E CA -0.087 56.342 56.400 0.049 0.000 0.974 117 E CB 0.759 30.485 29.700 0.043 0.000 1.030 117 E HN 0.240 nan 8.360 nan 0.000 0.490 118 K N 2.208 122.618 120.400 0.017 0.000 2.262 118 K HA 0.150 4.467 4.320 -0.005 0.000 0.282 118 K C -0.739 175.864 176.600 0.004 0.000 1.066 118 K CA -0.056 56.232 56.287 0.001 0.000 0.901 118 K CB 0.874 33.364 32.500 -0.017 0.000 1.089 118 K HN -0.215 nan 8.250 nan 0.000 0.476 119 T N 3.615 118.171 114.554 0.004 0.000 2.769 119 T HA 0.017 4.364 4.350 -0.005 0.000 0.293 119 T C 1.286 175.973 174.700 -0.022 0.000 0.931 119 T CA -0.382 61.719 62.100 0.001 0.000 1.139 119 T CB 0.991 69.843 68.868 -0.026 0.000 0.881 119 T HN 0.384 nan 8.240 nan 0.000 0.532 120 V N 4.555 124.457 119.914 -0.020 0.000 2.725 120 V HA 0.340 4.457 4.120 -0.005 0.000 0.247 120 V C 0.723 176.738 176.094 -0.130 0.000 1.058 120 V CA 0.920 63.194 62.300 -0.044 0.000 1.080 120 V CB -0.087 31.749 31.823 0.022 0.000 0.713 120 V HN 0.786 nan 8.190 nan 0.000 0.465 121 I N -1.161 119.309 120.570 -0.166 0.000 2.882 121 I HA 0.306 4.473 4.170 -0.005 0.000 0.298 121 I C -1.624 174.419 176.117 -0.123 0.000 1.462 121 I CA -0.606 60.559 61.300 -0.226 0.000 1.000 121 I CB 2.110 39.791 38.000 -0.531 0.000 1.340 121 I HN -0.122 nan 8.210 nan 0.000 0.462 122 Q N 5.554 125.299 119.800 -0.092 0.000 2.626 122 Q HA 0.188 4.525 4.340 -0.005 0.000 0.239 122 Q C -1.405 174.596 176.000 0.001 0.000 1.101 122 Q CA -0.374 55.404 55.803 -0.043 0.000 0.918 122 Q CB 0.793 29.483 28.738 -0.079 0.000 1.151 122 Q HN 0.516 nan 8.270 nan 0.000 0.531 123 Y N 1.820 122.075 120.300 -0.075 0.000 2.584 123 Y HA 0.034 4.581 4.550 -0.005 0.000 0.351 123 Y C 0.095 176.011 175.900 0.028 0.000 1.030 123 Y CA 0.229 58.311 58.100 -0.029 0.000 1.332 123 Y CB 0.551 39.021 38.460 0.016 0.000 1.148 123 Y HN 0.187 nan 8.280 nan 0.000 0.528 124 T N 7.398 121.790 114.554 -0.271 0.000 2.888 124 T HA 0.072 4.419 4.350 -0.005 0.000 0.301 124 T C 0.021 174.521 174.700 -0.332 0.000 1.001 124 T CA -0.316 61.653 62.100 -0.220 0.000 1.147 124 T CB 0.109 68.856 68.868 -0.201 0.000 0.931 124 T HN 0.531 nan 8.240 nan 0.000 0.541 125 K N 3.037 123.375 120.400 -0.102 0.000 2.355 125 K HA 0.084 4.401 4.320 -0.005 0.000 0.270 125 K C 1.233 177.823 176.600 -0.017 0.000 1.003 125 K CA -0.062 56.238 56.287 0.022 0.000 0.957 125 K CB 0.614 33.102 32.500 -0.020 0.000 0.939 125 K HN 0.656 nan 8.250 nan 0.000 0.482 126 Q N 1.041 120.897 119.800 0.093 0.000 2.378 126 Q HA 0.216 4.553 4.340 -0.005 0.000 0.229 126 Q C 0.073 176.134 176.000 0.103 0.000 0.882 126 Q CA 0.440 56.287 55.803 0.072 0.000 0.936 126 Q CB 0.692 29.501 28.738 0.119 0.000 1.092 126 Q HN 0.508 nan 8.270 nan 0.000 0.535 127 I N 0.130 120.791 120.570 0.152 0.000 2.569 127 I HA 0.254 4.421 4.170 -0.005 0.000 0.290 127 I C -0.622 175.568 176.117 0.121 0.000 1.088 127 I CA -0.629 60.750 61.300 0.130 0.000 1.047 127 I CB 2.353 40.446 38.000 0.155 0.000 1.237 127 I HN -0.134 nan 8.210 nan 0.000 0.421 128 S N 3.052 118.797 115.700 0.076 0.000 2.722 128 S HA 0.972 5.439 4.470 -0.005 0.000 0.292 128 S C -0.093 174.548 174.600 0.069 0.000 1.135 128 S CA 0.349 58.580 58.200 0.051 0.000 1.003 128 S CB 1.691 64.904 63.200 0.022 0.000 1.067 128 S HN 1.077 nan 8.310 nan 0.000 0.546 129 G N 0.358 109.195 108.800 0.061 0.000 2.347 129 G HA2 0.217 4.174 3.960 -0.005 0.000 0.341 129 G HA3 0.217 4.174 3.960 -0.005 0.000 0.341 129 G C -1.831 173.126 174.900 0.094 0.000 1.287 129 G CA -0.389 44.755 45.100 0.072 0.000 0.984 129 G HN 1.300 nan 8.290 nan 0.000 0.526 130 L N -1.983 119.294 121.223 0.090 0.000 2.331 130 L HA 0.887 5.224 4.340 -0.005 0.000 0.275 130 L C 0.464 177.401 176.870 0.113 0.000 1.022 130 L CA -0.869 54.031 54.840 0.101 0.000 0.812 130 L CB 1.319 43.422 42.059 0.073 0.000 1.257 130 L HN 0.522 nan 8.230 nan 0.000 0.435 131 T N 1.372 116.002 114.554 0.126 0.000 2.737 131 T HA 0.311 4.659 4.350 -0.005 0.000 0.296 131 T C 1.052 175.797 174.700 0.075 0.000 0.922 131 T CA 0.321 62.488 62.100 0.112 0.000 1.079 131 T CB 0.604 69.537 68.868 0.109 0.000 0.892 131 T HN 0.901 nan 8.240 nan 0.000 0.514 132 S N 1.268 117.011 115.700 0.073 0.000 2.559 132 S HA 0.324 4.791 4.470 -0.005 0.000 0.226 132 S C 0.529 175.139 174.600 0.016 0.000 1.000 132 S CA -0.396 57.827 58.200 0.039 0.000 0.948 132 S CB 0.188 63.410 63.200 0.036 0.000 0.870 132 S HN 0.702 nan 8.310 nan 0.000 0.497 133 S N 0.475 116.209 115.700 0.057 0.000 2.537 133 S HA 0.746 5.213 4.470 -0.005 0.000 0.271 133 S C -1.280 173.426 174.600 0.177 0.000 1.148 133 S CA -1.010 57.218 58.200 0.047 0.000 0.868 133 S CB 1.113 64.313 63.200 -0.001 0.000 1.115 133 S HN 0.287 nan 8.310 nan 0.000 0.461 134 L N 1.793 123.091 121.223 0.125 0.000 2.333 134 L HA 0.922 5.259 4.340 -0.005 0.000 0.263 134 L C -0.320 176.735 176.870 0.309 0.000 1.014 134 L CA -0.784 54.212 54.840 0.259 0.000 0.820 134 L CB 2.355 44.508 42.059 0.158 0.000 1.352 134 L HN 1.047 nan 8.230 nan 0.000 0.421 135 S N 0.342 116.295 115.700 0.420 0.000 2.541 135 S HA 0.571 5.038 4.470 -0.005 0.000 0.271 135 S C -1.709 173.110 174.600 0.365 0.000 1.133 135 S CA -0.657 57.760 58.200 0.362 0.000 0.876 135 S CB 2.036 65.466 63.200 0.383 0.000 1.105 135 S HN 0.524 nan 8.310 nan 0.000 0.470 136 Y N 2.774 123.177 120.300 0.172 0.000 2.426 136 Y HA 0.545 5.092 4.550 -0.005 0.000 0.325 136 Y C -0.913 175.059 175.900 0.121 0.000 0.989 136 Y CA -1.349 56.825 58.100 0.122 0.000 1.284 136 Y CB 0.745 39.292 38.460 0.145 0.000 1.104 136 Y HN 0.962 nan 8.280 nan 0.000 0.481 137 N N 4.393 123.108 118.700 0.025 0.000 2.400 137 N HA 0.806 5.543 4.740 -0.005 0.000 0.288 137 N C -1.408 173.995 175.510 -0.178 0.000 1.024 137 N CA -0.104 52.878 53.050 -0.113 0.000 0.894 137 N CB 0.889 39.425 38.487 0.081 0.000 1.173 137 N HN 0.861 nan 8.380 nan 0.000 0.487 138 A N 1.195 123.855 122.820 -0.266 0.000 2.489 138 A HA 0.332 4.649 4.320 -0.005 0.000 0.293 138 A C -0.645 176.849 177.584 -0.150 0.000 1.004 138 A CA -0.835 51.102 52.037 -0.167 0.000 0.626 138 A CB 0.583 19.505 19.000 -0.130 0.000 1.345 138 A HN 0.565 nan 8.150 nan 0.000 0.447 139 T N -1.988 112.518 114.554 -0.079 0.000 2.927 139 T HA 0.552 4.899 4.350 -0.005 0.000 0.281 139 T C 0.788 175.465 174.700 -0.037 0.000 0.998 139 T CA 0.520 62.587 62.100 -0.055 0.000 1.019 139 T CB 1.576 70.424 68.868 -0.034 0.000 1.061 139 T HN 0.844 nan 8.240 nan 0.000 0.518 140 E N 0.129 120.316 120.200 -0.022 0.000 2.150 140 E HA -0.155 4.192 4.350 -0.005 0.000 0.193 140 E C 1.647 178.248 176.600 0.001 0.000 0.985 140 E CA 1.004 57.404 56.400 0.000 0.000 0.814 140 E CB 0.064 29.767 29.700 0.005 0.000 0.752 140 E HN 0.687 nan 8.360 nan 0.000 0.466 141 E N -0.224 119.970 120.200 -0.009 0.000 2.072 141 E HA -0.133 4.214 4.350 -0.005 0.000 0.191 141 E C 1.992 178.581 176.600 -0.017 0.000 0.985 141 E CA 1.830 58.223 56.400 -0.011 0.000 0.801 141 E CB -0.332 29.360 29.700 -0.013 0.000 0.750 141 E HN 0.432 nan 8.360 nan 0.000 0.452 142 T N -2.458 112.082 114.554 -0.023 0.000 3.040 142 T HA 0.181 4.528 4.350 -0.005 0.000 0.266 142 T C 0.836 175.505 174.700 -0.051 0.000 1.005 142 T CA -0.144 61.935 62.100 -0.035 0.000 0.906 142 T CB 0.303 69.149 68.868 -0.035 0.000 1.082 142 T HN -0.025 nan 8.240 nan 0.000 0.531 143 S N 1.576 117.256 115.700 -0.034 0.000 2.568 143 S HA 0.258 4.725 4.470 -0.005 0.000 0.282 143 S C 1.330 175.863 174.600 -0.111 0.000 1.338 143 S CA -0.597 57.580 58.200 -0.039 0.000 1.045 143 S CB -0.022 63.227 63.200 0.081 0.000 0.873 143 S HN 0.540 nan 8.310 nan 0.000 0.516 144 I N 0.629 121.025 120.570 -0.290 0.000 3.793 144 I HA 0.400 4.567 4.170 -0.005 0.000 0.315 144 I C -0.600 175.336 176.117 -0.301 0.000 1.275 144 I CA -0.209 60.847 61.300 -0.407 0.000 1.214 144 I CB -0.040 37.546 38.000 -0.690 0.000 1.018 144 I HN 0.237 nan 8.210 nan 0.000 0.439 145 F N 1.489 121.344 119.950 -0.158 0.000 2.594 145 F HA 0.532 5.057 4.527 -0.003 0.000 0.335 145 F C 0.957 176.734 175.800 -0.038 0.000 1.058 145 F CA -2.146 55.754 58.000 -0.167 0.000 0.981 145 F CB 1.283 40.103 39.000 -0.299 0.000 1.289 145 F HN -0.063 nan 8.300 nan 0.000 0.490 146 S N -1.159 114.636 115.700 0.158 0.000 2.573 146 S HA 0.075 4.542 4.470 -0.005 0.000 0.277 146 S C 1.293 176.019 174.600 0.210 0.000 1.346 146 S CA 0.094 58.365 58.200 0.117 0.000 1.034 146 S CB 0.600 63.829 63.200 0.049 0.000 0.879 146 S HN 0.833 nan 8.310 nan 0.000 0.528 147 T N -0.689 113.971 114.554 0.177 0.000 2.721 147 T HA -0.118 4.229 4.350 -0.005 0.000 0.268 147 T C 0.582 175.464 174.700 0.303 0.000 1.038 147 T CA 1.220 63.445 62.100 0.210 0.000 1.145 147 T CB -0.629 68.307 68.868 0.113 0.000 0.858 147 T HN 0.493 nan 8.240 nan 0.000 0.459 148 V N 1.878 121.922 119.914 0.217 0.000 2.409 148 V HA 0.564 4.681 4.120 -0.005 0.000 0.291 148 V C -0.351 175.812 176.094 0.114 0.000 1.020 148 V CA -1.008 61.417 62.300 0.208 0.000 0.848 148 V CB 1.839 33.738 31.823 0.127 0.000 0.990 148 V HN 0.258 nan 8.190 nan 0.000 0.430 149 V N 4.165 124.129 119.914 0.083 0.000 2.483 149 V HA 0.425 4.542 4.120 -0.005 0.000 0.295 149 V C 0.068 176.206 176.094 0.073 0.000 1.035 149 V CA -0.625 61.625 62.300 -0.084 0.000 0.896 149 V CB 1.895 33.448 31.823 -0.449 0.000 0.986 149 V HN 0.934 nan 8.190 nan 0.000 0.447 150 E N 3.128 123.382 120.200 0.090 0.000 2.109 150 E HA 0.617 4.964 4.350 -0.005 0.000 0.278 150 E C -0.433 176.265 176.600 0.164 0.000 0.954 150 E CA -0.593 55.890 56.400 0.139 0.000 0.779 150 E CB 1.310 31.078 29.700 0.114 0.000 1.093 150 E HN 0.845 nan 8.360 nan 0.000 0.401 151 A N 4.289 127.175 122.820 0.111 0.000 2.274 151 A HA 0.450 4.767 4.320 -0.005 0.000 0.309 151 A C -0.688 176.912 177.584 0.027 0.000 1.226 151 A CA -0.580 51.401 52.037 -0.093 0.000 0.853 151 A CB 1.014 19.893 19.000 -0.202 0.000 1.146 151 A HN 0.444 nan 8.150 nan 0.000 0.518 152 V N 3.063 122.942 119.914 -0.058 0.000 2.417 152 V HA 0.609 4.726 4.120 -0.005 0.000 0.291 152 V C 0.422 176.383 176.094 -0.222 0.000 1.024 152 V CA -0.141 62.111 62.300 -0.079 0.000 0.861 152 V CB 1.836 33.701 31.823 0.070 0.000 0.985 152 V HN 1.060 nan 8.190 nan 0.000 0.436 153 T N 1.558 115.966 114.554 -0.244 0.000 2.885 153 T HA 0.723 5.070 4.350 -0.005 0.000 0.285 153 T C -1.128 173.344 174.700 -0.380 0.000 1.019 153 T CA -0.585 61.392 62.100 -0.206 0.000 1.010 153 T CB 1.339 70.198 68.868 -0.015 0.000 1.022 153 T HN 0.368 nan 8.240 nan 0.000 0.466 154 Y N 1.645 121.944 120.300 -0.002 0.000 2.447 154 Y HA 0.506 5.052 4.550 -0.007 0.000 0.325 154 Y C 0.884 176.796 175.900 0.020 0.000 0.976 154 Y CA -0.826 57.280 58.100 0.009 0.000 1.280 154 Y CB 1.591 40.049 38.460 -0.003 0.000 1.104 154 Y HN 1.024 nan 8.280 nan 0.000 0.486 155 T N -1.699 112.932 114.554 0.128 0.000 2.942 155 T HA 0.659 5.006 4.350 -0.005 0.000 0.289 155 T C 0.813 175.566 174.700 0.088 0.000 1.044 155 T CA -0.478 61.681 62.100 0.099 0.000 1.023 155 T CB 1.736 70.646 68.868 0.070 0.000 1.123 155 T HN 1.067 nan 8.240 nan 0.000 0.512 156 G N 0.378 109.223 108.800 0.074 0.000 2.160 156 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.244 156 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.244 156 G C 0.560 175.498 174.900 0.063 0.000 1.022 156 G CA 0.381 45.517 45.100 0.061 0.000 0.741 156 G HN 0.802 nan 8.290 nan 0.000 0.508 157 L N -0.665 120.603 121.223 0.075 0.000 2.131 157 L HA 0.320 4.657 4.340 -0.005 0.000 0.206 157 L C 2.360 179.263 176.870 0.055 0.000 1.087 157 L CA 1.004 55.887 54.840 0.071 0.000 0.767 157 L CB -0.824 41.288 42.059 0.089 0.000 0.917 157 L HN 0.516 nan 8.230 nan 0.000 0.441 158 A N 0.000 122.851 122.820 0.051 0.000 2.254 158 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 158 A CA 0.000 52.058 52.037 0.035 0.000 0.836 158 A CB 0.000 19.017 19.000 0.028 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486