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 1mno_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTNLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.847 174.900 -0.088 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.018 0.000 0.502 2 L N 2.212 123.340 121.223 -0.159 0.000 2.360 2 L HA 0.711 5.051 4.340 -0.001 0.000 0.271 2 L C 1.177 177.950 176.870 -0.160 0.000 1.057 2 L CA -0.642 53.977 54.840 -0.369 0.000 0.803 2 L CB 1.632 43.027 42.059 -1.107 0.000 1.207 2 L HN 0.241 nan 8.230 nan 0.000 0.445 3 S N -0.541 115.074 115.700 -0.142 0.000 2.614 3 S HA 0.166 4.635 4.470 -0.001 0.000 0.265 3 S C 0.543 175.184 174.600 0.067 0.000 1.303 3 S CA -0.535 57.656 58.200 -0.014 0.000 1.000 3 S CB 0.680 63.863 63.200 -0.028 0.000 0.935 3 S HN 0.591 nan 8.310 nan 0.000 0.551 4 D N 1.761 122.245 120.400 0.140 0.000 2.123 4 D HA 0.004 4.644 4.640 -0.001 0.000 0.196 4 D C 2.128 178.518 176.300 0.149 0.000 0.992 4 D CA 1.746 55.866 54.000 0.200 0.000 0.833 4 D CB -1.060 39.817 40.800 0.128 0.000 0.954 4 D HN 0.774 nan 8.370 nan 0.000 0.455 5 G N 0.561 109.404 108.800 0.072 0.000 2.422 5 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 5 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 5 G C 1.555 176.468 174.900 0.021 0.000 1.146 5 G CA 0.619 45.745 45.100 0.044 0.000 0.769 5 G HN 0.294 nan 8.290 nan 0.000 0.547 6 E N -0.487 119.686 120.200 -0.044 0.000 2.072 6 E HA -0.100 4.250 4.350 -0.001 0.000 0.190 6 E C 2.198 178.728 176.600 -0.118 0.000 0.982 6 E CA 0.584 56.901 56.400 -0.138 0.000 0.803 6 E CB -0.190 29.350 29.700 -0.267 0.000 0.755 6 E HN 0.706 nan 8.360 nan 0.000 0.453 7 W N 1.131 122.436 121.300 0.007 0.000 2.338 7 W HA -0.231 4.429 4.660 -0.001 0.000 0.304 7 W C 2.623 179.154 176.519 0.019 0.000 1.212 7 W CA 0.736 58.086 57.345 0.007 0.000 1.264 7 W CB -0.073 29.384 29.460 -0.004 0.000 1.142 7 W HN 0.141 nan 8.180 nan 0.000 0.512 8 Q N 0.625 120.573 119.800 0.245 0.000 2.084 8 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 8 Q C 1.959 178.038 176.000 0.131 0.000 0.978 8 Q CA 1.699 57.599 55.803 0.161 0.000 0.844 8 Q CB -0.672 28.133 28.738 0.112 0.000 0.898 8 Q HN 0.353 nan 8.270 nan 0.000 0.426 9 L N -0.992 120.293 121.223 0.102 0.000 2.083 9 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 9 L C 2.226 179.179 176.870 0.138 0.000 1.083 9 L CA 0.766 55.661 54.840 0.091 0.000 0.752 9 L CB -0.463 41.623 42.059 0.045 0.000 0.899 9 L HN 0.111 nan 8.230 nan 0.000 0.433 10 V N 0.071 120.076 119.914 0.153 0.000 2.261 10 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 10 V C 2.358 178.604 176.094 0.253 0.000 1.047 10 V CA 1.714 64.139 62.300 0.208 0.000 1.015 10 V CB -0.364 31.593 31.823 0.223 0.000 0.642 10 V HN 0.340 nan 8.190 nan 0.000 0.446 11 L N 0.210 121.577 121.223 0.241 0.000 2.141 11 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 11 L C 2.437 179.420 176.870 0.189 0.000 1.094 11 L CA 1.266 56.238 54.840 0.220 0.000 0.763 11 L CB -0.731 41.425 42.059 0.163 0.000 0.908 11 L HN 0.415 nan 8.230 nan 0.000 0.437 12 N N -0.256 118.530 118.700 0.143 0.000 2.120 12 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 12 N C 1.749 177.300 175.510 0.068 0.000 1.024 12 N CA 1.136 54.241 53.050 0.092 0.000 0.852 12 N CB -0.482 38.051 38.487 0.076 0.000 1.003 12 N HN 0.143 nan 8.380 nan 0.000 0.424 13 V N 0.137 120.117 119.914 0.110 0.000 2.719 13 V HA -0.052 4.068 4.120 -0.001 0.000 0.252 13 V C 1.776 177.852 176.094 -0.031 0.000 1.065 13 V CA 0.893 63.218 62.300 0.041 0.000 1.086 13 V CB -0.320 31.590 31.823 0.145 0.000 0.700 13 V HN 0.447 nan 8.190 nan 0.000 0.467 14 W N 0.867 122.121 121.300 -0.078 0.000 2.425 14 W HA -0.059 4.601 4.660 -0.000 0.000 0.277 14 W C 1.988 178.421 176.519 -0.145 0.000 1.231 14 W CA 1.133 58.411 57.345 -0.112 0.000 1.248 14 W CB -0.405 29.025 29.460 -0.051 0.000 1.117 14 W HN 0.435 nan 8.180 nan 0.000 0.568 15 G N 0.969 109.733 108.800 -0.060 0.000 2.475 15 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.220 15 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.220 15 G C 1.600 176.338 174.900 -0.270 0.000 1.125 15 G CA 0.881 45.905 45.100 -0.126 0.000 0.755 15 G HN 0.223 nan 8.290 nan 0.000 0.565 16 K N -0.180 119.989 120.400 -0.385 0.000 2.228 16 K HA 0.091 4.410 4.320 -0.001 0.000 0.202 16 K C 2.545 178.748 176.600 -0.661 0.000 1.051 16 K CA 0.533 56.526 56.287 -0.491 0.000 0.960 16 K CB -0.017 32.052 32.500 -0.719 0.000 0.743 16 K HN 0.266 nan 8.250 nan 0.000 0.458 17 V N 1.836 121.160 119.914 -0.984 0.000 2.379 17 V HA -0.193 3.927 4.120 -0.001 0.000 0.245 17 V C 1.734 177.323 176.094 -0.842 0.000 1.044 17 V CA 1.678 63.145 62.300 -1.389 0.000 1.036 17 V CB -0.389 30.304 31.823 -1.885 0.000 0.664 17 V HN 0.323 nan 8.190 nan 0.000 0.453 18 E N 0.524 120.334 120.200 -0.650 0.000 2.333 18 E HA -0.118 4.232 4.350 -0.001 0.000 0.198 18 E C 2.067 178.547 176.600 -0.201 0.000 1.007 18 E CA 1.015 57.225 56.400 -0.317 0.000 0.845 18 E CB -0.240 29.368 29.700 -0.155 0.000 0.766 18 E HN 0.613 nan 8.360 nan 0.000 0.507 19 A N 1.087 123.777 122.820 -0.216 0.000 2.169 19 A HA -0.059 4.261 4.320 -0.001 0.000 0.212 19 A C 0.705 178.248 177.584 -0.069 0.000 1.153 19 A CA 0.689 52.658 52.037 -0.114 0.000 0.756 19 A CB 0.403 19.351 19.000 -0.086 0.000 0.813 19 A HN 0.118 nan 8.150 nan 0.000 0.471 20 D N -1.536 118.808 120.400 -0.093 0.000 3.036 20 D HA 0.190 4.830 4.640 -0.001 0.000 0.244 20 D C 0.616 176.922 176.300 0.010 0.000 1.337 20 D CA -0.172 53.833 54.000 0.009 0.000 0.829 20 D CB -0.086 40.782 40.800 0.113 0.000 1.478 20 D HN -0.145 nan 8.370 nan 0.000 0.570 21 V N 1.419 121.285 119.914 -0.079 0.000 2.255 21 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 21 V C 2.652 178.743 176.094 -0.005 0.000 1.051 21 V CA 2.388 64.634 62.300 -0.091 0.000 1.018 21 V CB -0.806 30.977 31.823 -0.067 0.000 0.641 21 V HN 0.562 nan 8.190 nan 0.000 0.445 22 A N 0.456 123.278 122.820 0.003 0.000 1.902 22 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 22 A C 2.414 179.998 177.584 -0.000 0.000 1.181 22 A CA 1.983 54.022 52.037 0.003 0.000 0.623 22 A CB -1.249 17.752 19.000 0.002 0.000 0.818 22 A HN 0.546 nan 8.150 nan 0.000 0.443 23 G N -1.335 107.470 108.800 0.008 0.000 2.418 23 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 23 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 23 G C 1.380 176.232 174.900 -0.080 0.000 1.158 23 G CA 1.274 46.349 45.100 -0.042 0.000 0.771 23 G HN 0.666 nan 8.290 nan 0.000 0.545 24 H N 0.238 119.245 119.070 -0.105 0.000 2.353 24 H HA 0.021 4.577 4.556 -0.001 0.000 0.300 24 H C 2.819 178.083 175.328 -0.107 0.000 1.090 24 H CA 1.410 57.386 56.048 -0.121 0.000 1.327 24 H CB -0.410 29.247 29.762 -0.175 0.000 1.383 24 H HN 0.345 nan 8.280 nan 0.000 0.508 25 G N -0.123 108.694 108.800 0.029 0.000 2.418 25 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.217 25 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.217 25 G C 1.586 176.448 174.900 -0.064 0.000 1.158 25 G CA 0.782 45.874 45.100 -0.014 0.000 0.771 25 G HN 0.441 nan 8.290 nan 0.000 0.545 26 Q N 0.243 120.001 119.800 -0.069 0.000 2.030 26 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 26 Q C 2.399 178.320 176.000 -0.133 0.000 0.986 26 Q CA 1.880 57.621 55.803 -0.104 0.000 0.843 26 Q CB -0.187 28.497 28.738 -0.089 0.000 0.904 26 Q HN 0.652 nan 8.270 nan 0.000 0.420 27 E N -0.480 119.644 120.200 -0.127 0.000 2.150 27 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 27 E C 2.115 178.634 176.600 -0.135 0.000 0.985 27 E CA 1.231 57.547 56.400 -0.139 0.000 0.814 27 E CB 0.087 29.687 29.700 -0.167 0.000 0.752 27 E HN 0.213 nan 8.360 nan 0.000 0.466 28 V N 1.738 121.583 119.914 -0.115 0.000 2.295 28 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 28 V C 2.341 178.314 176.094 -0.202 0.000 1.049 28 V CA 1.496 63.733 62.300 -0.105 0.000 1.024 28 V CB -0.471 31.324 31.823 -0.045 0.000 0.648 28 V HN 0.271 nan 8.190 nan 0.000 0.447 29 L N -0.692 120.358 121.223 -0.287 0.000 2.042 29 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 29 L C 2.362 178.808 176.870 -0.708 0.000 1.076 29 L CA 1.768 56.235 54.840 -0.622 0.000 0.749 29 L CB -0.507 41.213 42.059 -0.565 0.000 0.893 29 L HN 0.279 nan 8.230 nan 0.000 0.432 30 I N -1.041 119.326 120.570 -0.338 0.000 2.493 30 I HA -0.204 3.965 4.170 -0.001 0.000 0.254 30 I C 2.684 178.730 176.117 -0.118 0.000 1.160 30 I CA 0.581 61.782 61.300 -0.164 0.000 1.445 30 I CB -0.217 37.720 38.000 -0.105 0.000 1.086 30 I HN 0.221 nan 8.210 nan 0.000 0.433 31 R N 0.224 120.641 120.500 -0.139 0.000 2.062 31 R HA -0.081 4.258 4.340 -0.001 0.000 0.229 31 R C 2.181 178.445 176.300 -0.060 0.000 1.128 31 R CA 1.031 57.081 56.100 -0.083 0.000 0.960 31 R CB -1.122 29.142 30.300 -0.059 0.000 0.855 31 R HN 0.242 nan 8.270 nan 0.000 0.432 32 L N 0.609 121.763 121.223 -0.115 0.000 1.963 32 L HA -0.191 4.149 4.340 -0.001 0.000 0.220 32 L C 2.074 178.976 176.870 0.053 0.000 1.076 32 L CA 1.928 56.729 54.840 -0.065 0.000 0.772 32 L CB -0.829 41.093 42.059 -0.228 0.000 0.892 32 L HN -0.015 nan 8.230 nan 0.000 0.435 33 F N 0.016 119.955 119.950 -0.019 0.000 2.171 33 F HA -0.134 4.393 4.527 -0.001 0.000 0.300 33 F C 2.393 178.155 175.800 -0.063 0.000 1.090 33 F CA 1.059 59.033 58.000 -0.043 0.000 1.293 33 F CB -1.103 37.847 39.000 -0.083 0.000 1.013 33 F HN 0.124 nan 8.300 nan 0.000 0.486 34 K N -0.043 120.417 120.400 0.100 0.000 2.116 34 K HA 0.053 4.372 4.320 -0.001 0.000 0.203 34 K C 2.430 178.986 176.600 -0.075 0.000 1.052 34 K CA 1.095 57.384 56.287 0.004 0.000 0.952 34 K CB -1.215 31.276 32.500 -0.016 0.000 0.729 34 K HN 0.335 nan 8.250 nan 0.000 0.446 35 G N 0.994 109.727 108.800 -0.112 0.000 2.394 35 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.215 35 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.215 35 G C 0.531 175.050 174.900 -0.635 0.000 1.165 35 G CA 0.447 45.352 45.100 -0.326 0.000 0.784 35 G HN 0.347 nan 8.290 nan 0.000 0.535 36 H N -0.182 118.768 119.070 -0.199 0.000 2.607 36 H HA 0.206 4.761 4.556 -0.001 0.000 0.248 36 H C -2.027 173.241 175.328 -0.099 0.000 1.355 36 H CA -1.408 54.472 56.048 -0.280 0.000 1.524 36 H CB 1.937 31.300 29.762 -0.664 0.000 1.563 36 H HN 0.109 nan 8.280 nan 0.000 0.509 37 P HA -0.252 nan 4.420 nan 0.000 0.217 37 P C 1.844 179.171 177.300 0.046 0.000 1.148 37 P CA 1.385 64.501 63.100 0.027 0.000 0.834 37 P CB 0.384 32.081 31.700 -0.005 0.000 0.783 38 E N -0.204 120.038 120.200 0.070 0.000 2.265 38 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 38 E C 1.468 178.135 176.600 0.112 0.000 0.996 38 E CA 2.015 58.484 56.400 0.115 0.000 0.832 38 E CB -1.609 28.211 29.700 0.201 0.000 0.756 38 E HN 0.323 nan 8.360 nan 0.000 0.491 39 T N -0.011 114.555 114.554 0.020 0.000 2.833 39 T HA -0.151 4.199 4.350 -0.001 0.000 0.269 39 T C 1.991 176.877 174.700 0.309 0.000 1.054 39 T CA 1.114 63.235 62.100 0.036 0.000 1.135 39 T CB -0.457 68.442 68.868 0.052 0.000 0.869 39 T HN 0.155 nan 8.240 nan 0.000 0.466 40 L N 1.666 122.964 121.223 0.125 0.000 2.191 40 L HA 0.042 4.382 4.340 -0.001 0.000 0.212 40 L C 2.304 179.179 176.870 0.008 0.000 1.103 40 L CA 1.597 56.305 54.840 -0.220 0.000 0.769 40 L CB -0.741 41.010 42.059 -0.514 0.000 0.908 40 L HN 0.326 nan 8.230 nan 0.000 0.438 41 E N -0.790 119.446 120.200 0.060 0.000 2.268 41 E HA -0.169 4.181 4.350 -0.001 0.000 0.195 41 E C 1.575 178.220 176.600 0.075 0.000 0.995 41 E CA 0.535 56.971 56.400 0.059 0.000 0.836 41 E CB -0.029 29.715 29.700 0.074 0.000 0.763 41 E HN 0.380 nan 8.360 nan 0.000 0.491 42 K N 0.212 120.687 120.400 0.124 0.000 2.432 42 K HA 0.008 4.328 4.320 -0.001 0.000 0.196 42 K C -0.041 176.415 176.600 -0.239 0.000 1.038 42 K CA 0.468 56.733 56.287 -0.037 0.000 0.986 42 K CB 0.071 32.538 32.500 -0.056 0.000 0.782 42 K HN 0.077 nan 8.250 nan 0.000 0.485 43 F N 1.665 121.568 119.950 -0.078 0.000 2.293 43 F HA 0.168 4.695 4.527 -0.001 0.000 0.370 43 F C 1.071 176.711 175.800 -0.267 0.000 1.090 43 F CA -0.837 57.031 58.000 -0.220 0.000 1.133 43 F CB 1.024 39.882 39.000 -0.237 0.000 1.360 43 F HN -0.157 nan 8.300 nan 0.000 0.489 44 D N 1.782 122.118 120.400 -0.107 0.000 2.149 44 D HA -0.159 4.481 4.640 -0.001 0.000 0.198 44 D C 1.875 178.118 176.300 -0.095 0.000 0.990 44 D CA 1.384 55.335 54.000 -0.083 0.000 0.839 44 D CB 0.134 40.900 40.800 -0.058 0.000 0.948 44 D HN 0.491 nan 8.370 nan 0.000 0.460 45 K N -0.414 119.855 120.400 -0.219 0.000 2.280 45 K HA -0.078 4.241 4.320 -0.001 0.000 0.202 45 K C 0.560 177.077 176.600 -0.137 0.000 1.047 45 K CA 0.599 56.764 56.287 -0.202 0.000 0.942 45 K CB 0.069 32.274 32.500 -0.492 0.000 0.739 45 K HN 0.132 nan 8.250 nan 0.000 0.457 46 F N 0.510 120.366 119.950 -0.156 0.000 2.708 46 F HA 0.216 4.743 4.527 -0.001 0.000 0.300 46 F C 1.063 176.463 175.800 -0.667 0.000 1.118 46 F CA -0.639 57.117 58.000 -0.407 0.000 1.307 46 F CB 0.161 38.957 39.000 -0.341 0.000 0.986 46 F HN -0.211 nan 8.300 nan 0.000 0.522 47 K N 0.243 120.238 120.400 -0.676 0.000 1.973 47 K HA -0.170 4.149 4.320 -0.001 0.000 0.212 47 K C 1.748 178.120 176.600 -0.381 0.000 1.047 47 K CA 1.816 57.850 56.287 -0.421 0.000 0.937 47 K CB -1.067 31.289 32.500 -0.240 0.000 0.721 47 K HN 0.434 nan 8.250 nan 0.000 0.440 48 H N 1.331 120.414 119.070 0.021 0.000 2.545 48 H HA -0.102 4.454 4.556 -0.001 0.000 0.294 48 H C 0.628 175.962 175.328 0.011 0.000 1.083 48 H CA 0.501 56.559 56.048 0.017 0.000 1.204 48 H CB -1.093 28.686 29.762 0.029 0.000 1.350 48 H HN 0.120 nan 8.280 nan 0.000 0.582 49 L N 2.081 123.273 121.223 -0.052 0.000 2.283 49 L HA 0.153 4.493 4.340 -0.001 0.000 0.287 49 L C 0.751 177.592 176.870 -0.049 0.000 1.073 49 L CA -0.277 54.553 54.840 -0.018 0.000 0.822 49 L CB 0.916 42.940 42.059 -0.059 0.000 1.186 49 L HN -0.059 nan 8.230 nan 0.000 0.436 50 K N 1.571 121.961 120.400 -0.017 0.000 2.358 50 K HA 0.220 4.540 4.320 -0.001 0.000 0.200 50 K C 0.142 176.731 176.600 -0.019 0.000 1.030 50 K CA 0.070 56.345 56.287 -0.019 0.000 1.097 50 K CB 0.802 33.301 32.500 -0.002 0.000 0.862 50 K HN 0.704 nan 8.250 nan 0.000 0.534 51 S N -1.427 114.262 115.700 -0.020 0.000 2.611 51 S HA 0.201 4.671 4.470 -0.001 0.000 0.268 51 S C 0.681 175.270 174.600 -0.019 0.000 1.156 51 S CA -0.801 57.389 58.200 -0.018 0.000 0.817 51 S CB 1.971 65.162 63.200 -0.014 0.000 1.122 51 S HN 0.058 nan 8.310 nan 0.000 0.466 52 E N 0.479 120.667 120.200 -0.019 0.000 2.150 52 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 52 E C 0.740 177.324 176.600 -0.028 0.000 0.985 52 E CA 1.582 57.968 56.400 -0.023 0.000 0.814 52 E CB -0.226 29.458 29.700 -0.026 0.000 0.752 52 E HN 0.648 nan 8.360 nan 0.000 0.466 53 D N 0.755 121.141 120.400 -0.023 0.000 2.144 53 D HA -0.164 4.476 4.640 -0.001 0.000 0.199 53 D C 1.675 177.964 176.300 -0.018 0.000 0.984 53 D CA 1.148 55.135 54.000 -0.022 0.000 0.834 53 D CB -0.045 40.745 40.800 -0.017 0.000 0.955 53 D HN 0.431 nan 8.370 nan 0.000 0.465 54 E N 0.262 120.454 120.200 -0.013 0.000 2.072 54 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 54 E C 2.263 178.851 176.600 -0.020 0.000 0.985 54 E CA 0.576 56.973 56.400 -0.005 0.000 0.801 54 E CB -0.080 29.627 29.700 0.011 0.000 0.750 54 E HN 0.250 nan 8.360 nan 0.000 0.452 55 M N 0.841 120.418 119.600 -0.038 0.000 2.108 55 M HA -0.186 4.293 4.480 -0.001 0.000 0.261 55 M C 2.132 178.387 176.300 -0.074 0.000 1.066 55 M CA 1.492 56.750 55.300 -0.070 0.000 1.107 55 M CB -0.158 32.414 32.600 -0.046 0.000 1.356 55 M HN -0.052 nan 8.290 nan 0.000 0.406 56 K N 0.061 120.428 120.400 -0.055 0.000 2.147 56 K HA -0.068 4.252 4.320 -0.001 0.000 0.205 56 K C 1.954 178.529 176.600 -0.042 0.000 1.049 56 K CA 1.382 57.637 56.287 -0.053 0.000 0.936 56 K CB -0.169 32.303 32.500 -0.047 0.000 0.722 56 K HN 0.316 nan 8.250 nan 0.000 0.446 57 A N 0.957 123.759 122.820 -0.030 0.000 2.123 57 A HA -0.013 4.306 4.320 -0.001 0.000 0.214 57 A C 1.163 178.742 177.584 -0.010 0.000 1.152 57 A CA 0.152 52.179 52.037 -0.016 0.000 0.728 57 A CB 0.041 19.037 19.000 -0.007 0.000 0.814 57 A HN 0.166 nan 8.150 nan 0.000 0.464 58 S N 0.923 116.612 115.700 -0.019 0.000 2.466 58 S HA 0.064 4.533 4.470 -0.001 0.000 0.286 58 S C 1.191 175.792 174.600 0.002 0.000 1.221 58 S CA 0.325 58.523 58.200 -0.002 0.000 1.091 58 S CB 0.153 63.331 63.200 -0.037 0.000 0.956 58 S HN 0.636 nan 8.310 nan 0.000 0.501 59 E N 3.345 123.567 120.200 0.037 0.000 2.152 59 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 59 E C 0.584 177.234 176.600 0.083 0.000 0.983 59 E CA 0.975 57.401 56.400 0.044 0.000 0.818 59 E CB -0.208 29.518 29.700 0.043 0.000 0.758 59 E HN 0.594 nan 8.360 nan 0.000 0.467 60 D N 1.251 121.736 120.400 0.142 0.000 2.178 60 D HA -0.122 4.518 4.640 -0.001 0.000 0.202 60 D C 2.031 178.498 176.300 0.277 0.000 0.974 60 D CA 0.625 54.778 54.000 0.254 0.000 0.841 60 D CB -0.174 40.841 40.800 0.359 0.000 0.953 60 D HN 0.205 nan 8.370 nan 0.000 0.478 61 L N 0.760 121.984 121.223 0.001 0.000 2.017 61 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 61 L C 2.254 179.086 176.870 -0.064 0.000 1.073 61 L CA 1.535 56.161 54.840 -0.357 0.000 0.745 61 L CB -0.094 41.626 42.059 -0.565 0.000 0.894 61 L HN -0.112 nan 8.230 nan 0.000 0.432 62 K N -0.197 120.182 120.400 -0.035 0.000 2.103 62 K HA -0.223 4.096 4.320 -0.001 0.000 0.207 62 K C 2.071 178.696 176.600 0.041 0.000 1.048 62 K CA 1.618 57.900 56.287 -0.009 0.000 0.930 62 K CB 0.018 32.511 32.500 -0.012 0.000 0.716 62 K HN 0.316 nan 8.250 nan 0.000 0.444 63 K N -0.890 119.566 120.400 0.093 0.000 2.057 63 K HA -0.194 4.126 4.320 -0.001 0.000 0.206 63 K C 2.199 178.879 176.600 0.134 0.000 1.050 63 K CA 1.639 57.992 56.287 0.110 0.000 0.935 63 K CB -0.326 32.254 32.500 0.134 0.000 0.715 63 K HN 0.324 nan 8.250 nan 0.000 0.439 64 H N 0.493 119.659 119.070 0.159 0.000 2.357 64 H HA -0.047 4.509 4.556 -0.001 0.000 0.301 64 H C 2.032 177.442 175.328 0.137 0.000 1.082 64 H CA 1.887 58.060 56.048 0.208 0.000 1.342 64 H CB -0.391 29.604 29.762 0.389 0.000 1.389 64 H HN 0.243 nan 8.280 nan 0.000 0.511 65 G N 0.261 109.065 108.800 0.008 0.000 2.418 65 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.217 65 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.217 65 G C 1.747 176.610 174.900 -0.063 0.000 1.158 65 G CA 0.712 45.778 45.100 -0.056 0.000 0.771 65 G HN 0.537 nan 8.290 nan 0.000 0.545 66 N N 0.221 118.902 118.700 -0.031 0.000 2.084 66 N HA -0.139 4.601 4.740 -0.001 0.000 0.190 66 N C 2.168 177.665 175.510 -0.022 0.000 1.030 66 N CA 1.892 54.934 53.050 -0.012 0.000 0.849 66 N CB -0.260 38.232 38.487 0.008 0.000 1.012 66 N HN 0.223 nan 8.380 nan 0.000 0.423 67 T N 1.383 115.906 114.554 -0.052 0.000 2.684 67 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 67 T C 1.723 176.381 174.700 -0.070 0.000 1.036 67 T CA 1.165 63.235 62.100 -0.050 0.000 1.148 67 T CB -0.508 68.333 68.868 -0.045 0.000 0.863 67 T HN 0.363 nan 8.240 nan 0.000 0.436 68 N N 1.401 119.996 118.700 -0.175 0.000 2.039 68 N HA -0.054 4.685 4.740 -0.001 0.000 0.193 68 N C 1.905 177.410 175.510 -0.008 0.000 1.044 68 N CA 1.425 54.416 53.050 -0.098 0.000 0.847 68 N CB -0.496 37.919 38.487 -0.120 0.000 1.030 68 N HN 0.357 nan 8.380 nan 0.000 0.422 69 L N 0.400 121.640 121.223 0.030 0.000 2.201 69 L HA -0.091 4.249 4.340 -0.001 0.000 0.212 69 L C 2.276 179.258 176.870 0.186 0.000 1.105 69 L CA 1.036 55.967 54.840 0.153 0.000 0.775 69 L CB -0.751 41.400 42.059 0.152 0.000 0.913 69 L HN 0.211 nan 8.230 nan 0.000 0.440 70 T N 0.148 114.761 114.554 0.098 0.000 2.720 70 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 70 T C 2.032 176.764 174.700 0.053 0.000 1.037 70 T CA 1.438 63.594 62.100 0.093 0.000 1.144 70 T CB -0.148 68.752 68.868 0.053 0.000 0.864 70 T HN 0.466 nan 8.240 nan 0.000 0.444 71 A N 1.154 123.986 122.820 0.020 0.000 1.898 71 A HA 0.016 4.335 4.320 -0.001 0.000 0.216 71 A C 2.231 179.757 177.584 -0.097 0.000 1.181 71 A CA 1.185 53.213 52.037 -0.014 0.000 0.620 71 A CB -0.819 18.185 19.000 0.007 0.000 0.819 71 A HN 0.396 nan 8.150 nan 0.000 0.442 72 L N 0.302 121.441 121.223 -0.140 0.000 2.012 72 L HA -0.075 4.264 4.340 -0.001 0.000 0.210 72 L C 2.429 179.014 176.870 -0.475 0.000 1.073 72 L CA 2.373 57.004 54.840 -0.350 0.000 0.748 72 L CB -1.156 40.697 42.059 -0.343 0.000 0.891 72 L HN 0.325 nan 8.230 nan 0.000 0.431 73 G N -1.090 107.495 108.800 -0.358 0.000 2.476 73 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.218 73 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.218 73 G C 1.544 176.273 174.900 -0.284 0.000 1.164 73 G CA 0.724 45.563 45.100 -0.436 0.000 0.768 73 G HN 0.613 nan 8.290 nan 0.000 0.560 74 G N 0.857 109.576 108.800 -0.136 0.000 2.440 74 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.218 74 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.218 74 G C 1.790 176.616 174.900 -0.124 0.000 1.154 74 G CA 0.885 45.931 45.100 -0.090 0.000 0.767 74 G HN 0.463 nan 8.290 nan 0.000 0.552 75 I N 0.288 120.756 120.570 -0.169 0.000 2.202 75 I HA -0.113 4.057 4.170 -0.001 0.000 0.242 75 I C 2.724 178.749 176.117 -0.154 0.000 1.091 75 I CA 0.663 61.876 61.300 -0.146 0.000 1.368 75 I CB -0.243 37.635 38.000 -0.203 0.000 1.058 75 I HN 0.122 nan 8.210 nan 0.000 0.410 76 L N 0.493 121.537 121.223 -0.297 0.000 2.079 76 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 76 L C 2.447 179.161 176.870 -0.261 0.000 1.081 76 L CA 1.535 56.217 54.840 -0.263 0.000 0.752 76 L CB -0.614 41.135 42.059 -0.517 0.000 0.896 76 L HN 0.202 nan 8.230 nan 0.000 0.433 77 K N -0.247 120.001 120.400 -0.253 0.000 2.280 77 K HA -0.122 4.197 4.320 -0.001 0.000 0.202 77 K C 1.733 178.197 176.600 -0.227 0.000 1.047 77 K CA 0.688 56.859 56.287 -0.192 0.000 0.942 77 K CB 0.087 32.518 32.500 -0.116 0.000 0.739 77 K HN 0.070 nan 8.250 nan 0.000 0.457 78 K N 1.209 121.477 120.400 -0.221 0.000 2.487 78 K HA 0.045 4.364 4.320 -0.001 0.000 0.192 78 K C 0.317 176.665 176.600 -0.421 0.000 1.027 78 K CA 0.370 56.535 56.287 -0.202 0.000 1.054 78 K CB 0.056 32.520 32.500 -0.059 0.000 0.824 78 K HN 0.172 nan 8.250 nan 0.000 0.510 79 K N -1.423 118.506 120.400 -0.785 0.000 1.867 79 K HA -0.254 4.066 4.320 -0.001 0.000 0.140 79 K C 1.242 177.171 176.600 -1.118 0.000 1.408 79 K CA 1.472 56.652 56.287 -1.845 0.000 0.461 79 K CB -1.735 29.709 32.500 -1.761 0.000 0.594 79 K HN 0.344 nan 8.250 nan 0.000 0.888 80 G N 1.149 109.450 108.800 -0.831 0.000 3.028 80 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.205 80 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.205 80 G C -0.079 174.275 174.900 -0.909 0.000 1.182 80 G CA 0.834 45.597 45.100 -0.561 0.000 0.860 80 G HN 0.486 nan 8.290 nan 0.000 0.507 81 H N -1.318 117.524 119.070 -0.379 0.000 2.695 81 H HA 0.173 4.729 4.556 -0.001 0.000 0.222 81 H C 0.309 175.560 175.328 -0.128 0.000 1.412 81 H CA -0.612 55.295 56.048 -0.235 0.000 1.347 81 H CB 0.001 29.668 29.762 -0.159 0.000 1.858 81 H HN 0.609 nan 8.280 nan 0.000 0.519 82 H N -0.770 118.311 119.070 0.019 0.000 2.486 82 H HA 0.171 4.726 4.556 -0.001 0.000 0.284 82 H C 1.258 176.608 175.328 0.037 0.000 1.103 82 H CA -0.156 55.898 56.048 0.010 0.000 1.089 82 H CB 0.778 30.535 29.762 -0.008 0.000 1.603 82 H HN 0.311 nan 8.280 nan 0.000 0.557 83 E N 2.459 122.810 120.200 0.251 0.000 2.070 83 E HA -0.201 4.148 4.350 -0.001 0.000 0.197 83 E C 2.086 178.761 176.600 0.124 0.000 1.004 83 E CA 1.643 58.158 56.400 0.191 0.000 0.805 83 E CB -0.080 29.693 29.700 0.123 0.000 0.744 83 E HN 0.613 nan 8.360 nan 0.000 0.451 84 A N 0.660 123.537 122.820 0.095 0.000 1.933 84 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 84 A C 2.041 179.663 177.584 0.062 0.000 1.175 84 A CA 1.828 53.905 52.037 0.065 0.000 0.628 84 A CB -0.439 18.589 19.000 0.046 0.000 0.814 84 A HN 0.247 nan 8.150 nan 0.000 0.444 85 E N -0.588 119.652 120.200 0.068 0.000 2.112 85 E HA -0.015 4.335 4.350 -0.001 0.000 0.190 85 E C 1.902 178.530 176.600 0.047 0.000 0.979 85 E CA 0.754 57.182 56.400 0.048 0.000 0.814 85 E CB -0.227 29.493 29.700 0.034 0.000 0.762 85 E HN 0.592 nan 8.360 nan 0.000 0.460 86 L N 0.264 121.514 121.223 0.045 0.000 2.072 86 L HA -0.145 4.194 4.340 -0.001 0.000 0.205 86 L C 2.003 178.906 176.870 0.055 0.000 1.079 86 L CA 1.269 56.123 54.840 0.023 0.000 0.752 86 L CB -0.331 41.691 42.059 -0.062 0.000 0.906 86 L HN 0.147 nan 8.230 nan 0.000 0.436 87 T N 0.883 115.478 114.554 0.069 0.000 2.597 87 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 87 T C -0.639 174.107 174.700 0.076 0.000 1.053 87 T CA 2.067 64.210 62.100 0.072 0.000 1.165 87 T CB -1.371 67.537 68.868 0.066 0.000 0.863 87 T HN 0.348 nan 8.240 nan 0.000 0.427 88 P HA -0.044 nan 4.420 nan 0.000 0.216 88 P C 1.641 179.015 177.300 0.123 0.000 1.150 88 P CA 0.807 63.956 63.100 0.082 0.000 0.843 88 P CB -0.179 31.567 31.700 0.076 0.000 0.787 89 L N -0.312 120.990 121.223 0.132 0.000 2.044 89 L HA 0.001 4.341 4.340 -0.001 0.000 0.205 89 L C 2.503 179.501 176.870 0.214 0.000 1.075 89 L CA 1.860 56.809 54.840 0.183 0.000 0.747 89 L CB -1.445 40.672 42.059 0.097 0.000 0.903 89 L HN -0.115 nan 8.230 nan 0.000 0.435 90 A N -1.217 121.692 122.820 0.148 0.000 1.933 90 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 90 A C 2.161 179.791 177.584 0.077 0.000 1.175 90 A CA 1.832 53.991 52.037 0.204 0.000 0.628 90 A CB -0.531 18.589 19.000 0.200 0.000 0.814 90 A HN 0.620 nan 8.150 nan 0.000 0.444 91 Q N -0.057 119.779 119.800 0.060 0.000 1.993 91 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 91 Q C 2.553 178.505 176.000 -0.080 0.000 0.984 91 Q CA 2.234 58.031 55.803 -0.011 0.000 0.837 91 Q CB -0.338 28.408 28.738 0.015 0.000 0.902 91 Q HN 0.837 nan 8.270 nan 0.000 0.423 92 S N -0.266 115.433 115.700 -0.001 0.000 2.402 92 S HA -0.180 4.289 4.470 -0.001 0.000 0.229 92 S C 1.512 175.944 174.600 -0.279 0.000 1.021 92 S CA 1.330 59.438 58.200 -0.154 0.000 0.974 92 S CB -0.295 62.892 63.200 -0.022 0.000 0.800 92 S HN 0.398 nan 8.310 nan 0.000 0.484 93 H N 1.209 120.256 119.070 -0.039 0.000 2.482 93 H HA 0.486 5.041 4.556 -0.001 0.000 0.286 93 H C 2.402 177.566 175.328 -0.274 0.000 1.017 93 H CA 0.916 56.993 56.048 0.048 0.000 1.322 93 H CB -0.403 29.502 29.762 0.239 0.000 1.426 93 H HN 0.566 nan 8.280 nan 0.000 0.546 94 A N 0.039 122.518 122.820 -0.568 0.000 1.929 94 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 94 A C 2.313 179.237 177.584 -1.100 0.000 1.176 94 A CA 1.873 53.143 52.037 -1.277 0.000 0.628 94 A CB -0.607 17.468 19.000 -1.541 0.000 0.816 94 A HN 0.554 nan 8.150 nan 0.000 0.444 95 T N -1.891 112.263 114.554 -0.667 0.000 3.246 95 T HA 0.045 4.395 4.350 -0.001 0.000 0.231 95 T C 1.807 176.287 174.700 -0.366 0.000 0.986 95 T CA 0.888 62.711 62.100 -0.463 0.000 1.340 95 T CB -0.459 68.269 68.868 -0.232 0.000 1.063 95 T HN 0.379 nan 8.240 nan 0.000 0.427 96 K N 0.771 120.926 120.400 -0.409 0.000 2.097 96 K HA -0.050 4.270 4.320 -0.001 0.000 0.205 96 K C 2.348 178.709 176.600 -0.398 0.000 1.050 96 K CA 1.427 57.462 56.287 -0.421 0.000 0.938 96 K CB -0.298 31.887 32.500 -0.525 0.000 0.718 96 K HN 0.518 nan 8.250 nan 0.000 0.442 97 H N 0.738 119.648 119.070 -0.266 0.000 2.562 97 H HA 0.193 4.749 4.556 -0.001 0.000 0.267 97 H C -0.046 175.153 175.328 -0.214 0.000 0.959 97 H CA 0.234 56.112 56.048 -0.283 0.000 1.204 97 H CB 0.246 29.745 29.762 -0.437 0.000 1.430 97 H HN 0.075 nan 8.280 nan 0.000 0.545 98 K N 0.837 121.156 120.400 -0.135 0.000 3.244 98 K HA -0.123 4.196 4.320 -0.001 0.000 0.270 98 K C -0.871 175.695 176.600 -0.057 0.000 1.016 98 K CA 0.104 56.309 56.287 -0.136 0.000 0.754 98 K CB -1.085 31.349 32.500 -0.110 0.000 1.326 98 K HN 0.141 nan 8.250 nan 0.000 0.465 99 I N 1.801 122.383 120.570 0.020 0.000 2.307 99 I HA 0.220 4.390 4.170 -0.001 0.000 0.289 99 I C -1.611 174.566 176.117 0.099 0.000 1.021 99 I CA -2.758 58.614 61.300 0.119 0.000 1.224 99 I CB 0.288 38.468 38.000 0.301 0.000 1.376 99 I HN -0.009 nan 8.210 nan 0.000 0.470 100 P HA 0.148 nan 4.420 nan 0.000 0.274 100 P C 1.236 178.439 177.300 -0.162 0.000 1.231 100 P CA -0.287 62.711 63.100 -0.170 0.000 0.790 100 P CB 1.514 32.966 31.700 -0.413 0.000 0.951 101 V N 2.420 122.209 119.914 -0.208 0.000 2.324 101 V HA -0.275 3.845 4.120 -0.001 0.000 0.250 101 V C 2.589 178.546 176.094 -0.229 0.000 1.060 101 V CA 2.193 64.321 62.300 -0.287 0.000 1.042 101 V CB -1.071 30.564 31.823 -0.313 0.000 0.650 101 V HN 0.753 nan 8.190 nan 0.000 0.450 102 K N -0.902 119.352 120.400 -0.245 0.000 2.113 102 K HA -0.242 4.077 4.320 -0.001 0.000 0.208 102 K C 2.146 178.469 176.600 -0.462 0.000 1.047 102 K CA 1.962 58.043 56.287 -0.344 0.000 0.928 102 K CB -0.258 32.050 32.500 -0.320 0.000 0.716 102 K HN 0.477 nan 8.250 nan 0.000 0.446 103 Y N 1.198 121.253 120.300 -0.408 0.000 2.314 103 Y HA -0.047 4.503 4.550 -0.001 0.000 0.293 103 Y C 2.111 177.937 175.900 -0.124 0.000 1.129 103 Y CA 0.420 58.366 58.100 -0.257 0.000 1.201 103 Y CB -0.438 38.037 38.460 0.026 0.000 0.999 103 Y HN 0.006 nan 8.280 nan 0.000 0.541 104 L N -0.442 120.806 121.223 0.041 0.000 2.191 104 L HA -0.215 4.125 4.340 -0.001 0.000 0.212 104 L C 2.067 178.950 176.870 0.023 0.000 1.103 104 L CA 1.392 56.258 54.840 0.043 0.000 0.769 104 L CB -0.436 41.579 42.059 -0.074 0.000 0.908 104 L HN 0.219 nan 8.230 nan 0.000 0.438 105 E N -0.410 119.730 120.200 -0.100 0.000 2.107 105 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 105 E C 2.121 178.746 176.600 0.043 0.000 0.982 105 E CA 0.917 57.277 56.400 -0.067 0.000 0.809 105 E CB -0.013 29.589 29.700 -0.164 0.000 0.756 105 E HN 0.323 nan 8.360 nan 0.000 0.459 106 F N 0.689 120.602 119.950 -0.062 0.000 2.146 106 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 106 F C 2.238 178.013 175.800 -0.042 0.000 1.096 106 F CA 0.509 58.392 58.000 -0.196 0.000 1.275 106 F CB -0.637 38.041 39.000 -0.536 0.000 1.008 106 F HN 0.016 nan 8.300 nan 0.000 0.480 107 I N -0.924 119.763 120.570 0.195 0.000 2.546 107 I HA -0.236 3.933 4.170 -0.001 0.000 0.255 107 I C 2.188 178.386 176.117 0.135 0.000 1.163 107 I CA 0.782 62.171 61.300 0.150 0.000 1.457 107 I CB -0.190 37.904 38.000 0.155 0.000 1.092 107 I HN -0.005 nan 8.210 nan 0.000 0.434 108 S N 0.559 116.347 115.700 0.147 0.000 2.368 108 S HA -0.219 4.251 4.470 -0.001 0.000 0.225 108 S C 1.752 176.434 174.600 0.135 0.000 1.030 108 S CA 1.405 59.687 58.200 0.137 0.000 0.999 108 S CB -0.265 63.020 63.200 0.141 0.000 0.844 108 S HN 0.515 nan 8.310 nan 0.000 0.459 109 E N 1.069 121.359 120.200 0.151 0.000 2.058 109 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 109 E C 2.385 179.062 176.600 0.128 0.000 0.997 109 E CA 1.090 57.583 56.400 0.154 0.000 0.801 109 E CB -0.254 29.566 29.700 0.201 0.000 0.746 109 E HN 0.514 nan 8.360 nan 0.000 0.450 110 A N 0.993 123.883 122.820 0.117 0.000 1.933 110 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 110 A C 2.133 179.747 177.584 0.050 0.000 1.175 110 A CA 1.021 53.098 52.037 0.068 0.000 0.628 110 A CB -0.545 18.479 19.000 0.040 0.000 0.814 110 A HN 0.144 nan 8.150 nan 0.000 0.444 111 I N 0.006 120.619 120.570 0.071 0.000 2.179 111 I HA -0.246 3.924 4.170 -0.001 0.000 0.242 111 I C 2.203 178.353 176.117 0.056 0.000 1.088 111 I CA 0.984 62.327 61.300 0.072 0.000 1.357 111 I CB -0.257 37.807 38.000 0.107 0.000 1.051 111 I HN 0.254 nan 8.210 nan 0.000 0.409 112 I N 0.482 121.115 120.570 0.104 0.000 2.179 112 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 112 I C 2.548 178.737 176.117 0.120 0.000 1.088 112 I CA 1.769 63.167 61.300 0.164 0.000 1.357 112 I CB -1.277 36.871 38.000 0.247 0.000 1.051 112 I HN 0.403 nan 8.210 nan 0.000 0.409 113 Q N 0.106 119.960 119.800 0.090 0.000 2.084 113 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 113 Q C 2.442 178.441 176.000 -0.002 0.000 0.978 113 Q CA 1.278 57.116 55.803 0.059 0.000 0.844 113 Q CB -0.168 28.595 28.738 0.041 0.000 0.898 113 Q HN 0.331 nan 8.270 nan 0.000 0.426 114 V N 1.232 121.126 119.914 -0.034 0.000 2.343 114 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 114 V C 2.188 178.208 176.094 -0.124 0.000 1.051 114 V CA 1.593 63.840 62.300 -0.089 0.000 1.036 114 V CB -0.531 31.243 31.823 -0.081 0.000 0.654 114 V HN 0.358 nan 8.190 nan 0.000 0.451 115 L N -0.282 120.847 121.223 -0.157 0.000 2.042 115 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 115 L C 2.647 179.362 176.870 -0.259 0.000 1.076 115 L CA 1.971 56.625 54.840 -0.309 0.000 0.749 115 L CB -0.595 40.888 42.059 -0.959 0.000 0.893 115 L HN 0.392 nan 8.230 nan 0.000 0.432 116 Q N -0.246 119.508 119.800 -0.077 0.000 2.079 116 Q HA -0.187 4.153 4.340 -0.001 0.000 0.200 116 Q C 2.352 178.383 176.000 0.052 0.000 0.974 116 Q CA 2.182 58.114 55.803 0.214 0.000 0.840 116 Q CB -0.239 28.663 28.738 0.272 0.000 0.898 116 Q HN 0.334 nan 8.270 nan 0.000 0.430 117 S N -0.724 114.955 115.700 -0.036 0.000 2.387 117 S HA -0.075 4.395 4.470 -0.001 0.000 0.226 117 S C 1.619 176.113 174.600 -0.177 0.000 1.026 117 S CA 1.162 59.311 58.200 -0.086 0.000 0.972 117 S CB -0.087 63.062 63.200 -0.085 0.000 0.814 117 S HN 0.460 nan 8.310 nan 0.000 0.477 118 K N -0.488 119.716 120.400 -0.327 0.000 2.262 118 K HA 0.107 4.427 4.320 -0.001 0.000 0.200 118 K C 0.199 176.337 176.600 -0.770 0.000 1.049 118 K CA 0.623 56.538 56.287 -0.620 0.000 0.979 118 K CB 0.082 32.005 32.500 -0.962 0.000 0.773 118 K HN 0.512 nan 8.250 nan 0.000 0.474 119 H N -0.314 118.743 119.070 -0.022 0.000 2.716 119 H HA 0.159 4.714 4.556 -0.001 0.000 0.230 119 H C -2.192 173.192 175.328 0.093 0.000 1.401 119 H CA -1.584 54.476 56.048 0.021 0.000 1.168 119 H CB 0.672 30.438 29.762 0.007 0.000 1.935 119 H HN 0.033 nan 8.280 nan 0.000 0.538 120 P HA -0.146 nan 4.420 nan 0.000 0.216 120 P C 1.852 179.237 177.300 0.143 0.000 1.150 120 P CA 1.425 64.611 63.100 0.143 0.000 0.843 120 P CB 0.014 31.757 31.700 0.071 0.000 0.787 121 G N -0.006 108.865 108.800 0.118 0.000 2.402 121 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.216 121 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.216 121 G C 1.316 176.284 174.900 0.113 0.000 1.162 121 G CA 0.677 45.834 45.100 0.095 0.000 0.777 121 G HN 0.222 nan 8.290 nan 0.000 0.539 122 D N -0.912 119.584 120.400 0.159 0.000 2.339 122 D HA 0.064 4.704 4.640 -0.001 0.000 0.217 122 D C -0.244 176.203 176.300 0.245 0.000 1.050 122 D CA -0.093 54.000 54.000 0.155 0.000 0.856 122 D CB 0.323 41.194 40.800 0.120 0.000 0.922 122 D HN 0.234 nan 8.370 nan 0.000 0.518 123 F N 1.604 121.594 119.950 0.068 0.000 2.532 123 F HA 0.402 4.929 4.527 -0.001 0.000 0.313 123 F C 0.749 176.575 175.800 0.044 0.000 1.301 123 F CA -0.928 57.110 58.000 0.064 0.000 1.154 123 F CB 0.205 39.262 39.000 0.095 0.000 1.335 123 F HN -0.277 nan 8.300 nan 0.000 0.542 124 G N 0.824 109.597 108.800 -0.044 0.000 2.570 124 G HA2 0.351 4.310 3.960 -0.001 0.000 0.276 124 G HA3 0.351 4.310 3.960 -0.001 0.000 0.276 124 G C 1.029 175.802 174.900 -0.211 0.000 1.346 124 G CA -0.023 45.020 45.100 -0.095 0.000 1.034 124 G HN 0.583 nan 8.290 nan 0.000 0.512 125 A N -0.661 122.074 122.820 -0.142 0.000 1.883 125 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 125 A C 2.039 179.529 177.584 -0.157 0.000 1.186 125 A CA 2.329 54.276 52.037 -0.149 0.000 0.624 125 A CB -0.554 18.393 19.000 -0.088 0.000 0.822 125 A HN 0.521 nan 8.150 nan 0.000 0.444 126 D N -0.079 120.253 120.400 -0.113 0.000 2.117 126 D HA -0.027 4.612 4.640 -0.001 0.000 0.197 126 D C 2.248 178.480 176.300 -0.114 0.000 0.987 126 D CA 1.588 55.532 54.000 -0.093 0.000 0.829 126 D CB -0.467 40.301 40.800 -0.054 0.000 0.961 126 D HN 0.415 nan 8.370 nan 0.000 0.460 127 A N 0.657 123.399 122.820 -0.130 0.000 1.930 127 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 127 A C 2.110 179.546 177.584 -0.246 0.000 1.175 127 A CA 1.226 53.208 52.037 -0.091 0.000 0.627 127 A CB -0.486 18.537 19.000 0.038 0.000 0.815 127 A HN 0.116 nan 8.150 nan 0.000 0.443 128 Q N -0.528 118.884 119.800 -0.645 0.000 2.030 128 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 128 Q C 2.201 178.063 176.000 -0.230 0.000 0.986 128 Q CA 1.958 57.333 55.803 -0.713 0.000 0.843 128 Q CB -0.595 27.763 28.738 -0.633 0.000 0.904 128 Q HN 0.625 nan 8.270 nan 0.000 0.420 129 G N 0.086 108.779 108.800 -0.179 0.000 2.408 129 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.217 129 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.217 129 G C 1.480 176.325 174.900 -0.091 0.000 1.150 129 G CA 1.025 46.062 45.100 -0.106 0.000 0.776 129 G HN 0.474 nan 8.290 nan 0.000 0.542 130 A N 0.255 123.018 122.820 -0.094 0.000 1.930 130 A HA 0.063 4.383 4.320 -0.001 0.000 0.217 130 A C 2.287 179.822 177.584 -0.081 0.000 1.175 130 A CA 2.104 54.073 52.037 -0.113 0.000 0.627 130 A CB -0.321 18.623 19.000 -0.093 0.000 0.815 130 A HN 0.390 nan 8.150 nan 0.000 0.443 131 M N -0.247 119.375 119.600 0.035 0.000 2.132 131 M HA -0.057 4.423 4.480 -0.001 0.000 0.263 131 M C 2.237 178.586 176.300 0.081 0.000 1.065 131 M CA 2.084 57.460 55.300 0.126 0.000 1.122 131 M CB -0.625 32.188 32.600 0.354 0.000 1.365 131 M HN 0.351 nan 8.290 nan 0.000 0.411 132 S N 0.018 115.755 115.700 0.062 0.000 2.365 132 S HA -0.217 4.253 4.470 -0.001 0.000 0.225 132 S C 1.990 176.592 174.600 0.003 0.000 1.039 132 S CA 1.820 60.047 58.200 0.044 0.000 1.033 132 S CB -0.269 62.944 63.200 0.022 0.000 0.887 132 S HN 0.601 nan 8.310 nan 0.000 0.447 133 K N 0.630 120.997 120.400 -0.055 0.000 2.063 133 K HA -0.083 4.236 4.320 -0.001 0.000 0.208 133 K C 2.392 178.929 176.600 -0.106 0.000 1.048 133 K CA 1.283 57.512 56.287 -0.097 0.000 0.928 133 K CB -0.434 31.954 32.500 -0.185 0.000 0.713 133 K HN 0.467 nan 8.250 nan 0.000 0.442 134 A N 1.246 123.978 122.820 -0.148 0.000 1.933 134 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 134 A C 2.089 179.719 177.584 0.077 0.000 1.175 134 A CA 1.191 53.169 52.037 -0.098 0.000 0.628 134 A CB -0.488 18.453 19.000 -0.099 0.000 0.814 134 A HN 0.159 nan 8.150 nan 0.000 0.444 135 L N -1.062 120.205 121.223 0.073 0.000 2.109 135 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 135 L C 2.582 179.562 176.870 0.183 0.000 1.086 135 L CA 1.512 56.439 54.840 0.145 0.000 0.760 135 L CB -0.427 41.702 42.059 0.117 0.000 0.910 135 L HN 0.579 nan 8.230 nan 0.000 0.437 136 E N 0.700 120.957 120.200 0.095 0.000 2.077 136 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 136 E C 2.231 178.869 176.600 0.065 0.000 0.989 136 E CA 1.176 57.610 56.400 0.057 0.000 0.800 136 E CB -0.003 29.708 29.700 0.019 0.000 0.746 136 E HN 0.288 nan 8.360 nan 0.000 0.452 137 L N 0.500 121.779 121.223 0.093 0.000 2.017 137 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 137 L C 2.172 179.161 176.870 0.199 0.000 1.073 137 L CA 1.820 56.744 54.840 0.140 0.000 0.745 137 L CB -0.774 41.402 42.059 0.195 0.000 0.894 137 L HN 0.280 nan 8.230 nan 0.000 0.432 138 F N 0.554 120.543 119.950 0.064 0.000 2.069 138 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 138 F C 2.529 178.291 175.800 -0.063 0.000 1.113 138 F CA 1.903 59.880 58.000 -0.038 0.000 1.214 138 F CB -0.418 38.538 39.000 -0.072 0.000 0.978 138 F HN 0.020 nan 8.300 nan 0.000 0.474 139 R N 0.419 120.811 120.500 -0.181 0.000 2.073 139 R HA -0.187 4.153 4.340 -0.001 0.000 0.234 139 R C 2.056 178.186 176.300 -0.284 0.000 1.134 139 R CA 1.943 57.834 56.100 -0.347 0.000 0.952 139 R CB -0.978 29.234 30.300 -0.146 0.000 0.850 139 R HN 0.490 nan 8.270 nan 0.000 0.433 140 N N 0.291 118.908 118.700 -0.138 0.000 2.069 140 N HA -0.160 4.580 4.740 -0.001 0.000 0.191 140 N C 1.148 176.600 175.510 -0.097 0.000 1.031 140 N CA 1.289 54.282 53.050 -0.095 0.000 0.852 140 N CB -0.075 38.394 38.487 -0.031 0.000 1.018 140 N HN 0.167 nan 8.380 nan 0.000 0.423 141 D N 0.290 120.648 120.400 -0.070 0.000 2.183 141 D HA -0.051 4.589 4.640 -0.001 0.000 0.203 141 D C 1.970 178.202 176.300 -0.113 0.000 0.969 141 D CA 0.711 54.698 54.000 -0.021 0.000 0.842 141 D CB -0.036 40.845 40.800 0.134 0.000 0.957 141 D HN 0.229 nan 8.370 nan 0.000 0.484 142 M N 0.481 119.903 119.600 -0.297 0.000 2.099 142 M HA -0.045 4.435 4.480 -0.001 0.000 0.262 142 M C 2.286 178.407 176.300 -0.299 0.000 1.067 142 M CA 0.832 55.926 55.300 -0.343 0.000 1.124 142 M CB -0.898 31.310 32.600 -0.652 0.000 1.353 142 M HN -0.028 nan 8.290 nan 0.000 0.410 143 A N 0.096 122.701 122.820 -0.358 0.000 1.933 143 A HA -0.008 4.311 4.320 -0.001 0.000 0.218 143 A C 2.365 179.906 177.584 -0.072 0.000 1.175 143 A CA 1.993 53.858 52.037 -0.287 0.000 0.628 143 A CB -0.793 18.059 19.000 -0.247 0.000 0.814 143 A HN 0.499 nan 8.150 nan 0.000 0.444 144 A N -0.693 122.102 122.820 -0.041 0.000 1.968 144 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 144 A C 2.086 179.711 177.584 0.068 0.000 1.169 144 A CA 1.568 53.615 52.037 0.016 0.000 0.638 144 A CB -0.249 18.759 19.000 0.014 0.000 0.812 144 A HN 0.309 nan 8.150 nan 0.000 0.446 145 K N -0.935 119.520 120.400 0.090 0.000 2.057 145 K HA -0.082 4.238 4.320 -0.001 0.000 0.206 145 K C 1.768 178.516 176.600 0.247 0.000 1.050 145 K CA 1.180 57.554 56.287 0.146 0.000 0.935 145 K CB -0.667 31.917 32.500 0.140 0.000 0.715 145 K HN 0.568 nan 8.250 nan 0.000 0.439 146 Y N 1.822 122.156 120.300 0.056 0.000 2.165 146 Y HA -0.185 4.365 4.550 -0.001 0.000 0.286 146 Y C 2.207 178.203 175.900 0.160 0.000 1.155 146 Y CA 1.295 59.482 58.100 0.145 0.000 1.164 146 Y CB -0.279 38.230 38.460 0.082 0.000 0.978 146 Y HN 0.058 nan 8.280 nan 0.000 0.513 147 K N -0.164 120.382 120.400 0.243 0.000 2.148 147 K HA -0.213 4.106 4.320 -0.001 0.000 0.204 147 K C 2.017 178.653 176.600 0.060 0.000 1.050 147 K CA 1.440 57.799 56.287 0.120 0.000 0.942 147 K CB -0.137 32.408 32.500 0.074 0.000 0.724 147 K HN 0.408 nan 8.250 nan 0.000 0.446 148 E N 1.006 121.248 120.200 0.070 0.000 2.285 148 E HA -0.096 4.254 4.350 -0.001 0.000 0.194 148 E C 1.562 178.167 176.600 0.008 0.000 0.997 148 E CA 0.417 56.837 56.400 0.034 0.000 0.845 148 E CB 0.190 29.919 29.700 0.049 0.000 0.782 148 E HN 0.225 nan 8.360 nan 0.000 0.491 149 L N -0.565 120.680 121.223 0.037 0.000 2.558 149 L HA 0.215 4.555 4.340 -0.001 0.000 0.225 149 L C 1.261 177.948 176.870 -0.304 0.000 1.128 149 L CA 0.569 55.400 54.840 -0.015 0.000 0.868 149 L CB 0.274 42.448 42.059 0.192 0.000 1.006 149 L HN 0.436 nan 8.230 nan 0.000 0.454 150 G N -0.326 108.307 108.800 -0.279 0.000 2.134 150 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.209 150 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.209 150 G C -0.114 174.447 174.900 -0.564 0.000 0.993 150 G CA -0.450 44.399 45.100 -0.419 0.000 0.669 150 G HN 0.150 nan 8.290 nan 0.000 0.519 151 F N -0.527 119.416 119.950 -0.011 0.000 2.572 151 F HA 0.751 5.278 4.527 -0.001 0.000 0.342 151 F C 0.661 176.499 175.800 0.062 0.000 1.064 151 F CA -1.286 56.715 58.000 0.001 0.000 1.008 151 F CB 0.946 39.907 39.000 -0.065 0.000 1.303 151 F HN 0.010 nan 8.300 nan 0.000 0.492 152 Q N 0.770 120.751 119.800 0.301 0.000 2.297 152 Q HA 0.455 4.795 4.340 -0.001 0.000 0.267 152 Q C -0.022 176.088 176.000 0.183 0.000 1.006 152 Q CA 0.050 55.959 55.803 0.177 0.000 0.896 152 Q CB 0.864 29.671 28.738 0.116 0.000 1.186 152 Q HN 0.774 nan 8.270 nan 0.000 0.392 153 G N 0.000 108.854 108.800 0.090 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.104 45.100 0.007 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925