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 3bkn_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQGDPDVLKL LNEQLTSELT AINQYFLHSK MQDNWGFTEL AEHTRAESFE DATA SEQUENCE EMRHAETITD RILLLDGLPN YQRLFSLRVG QTLREQFEAD LAIEYEVLER DATA SEQUENCE LKPGIVLCRE KQDATSARLL EQILADEETH IDYLETQLQL MDKLGDALYA DATA SEQUENCE AQCVSRPPGS A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 Q N 1.385 121.186 119.800 0.003 0.000 2.296 2 Q HA 0.580 4.921 4.340 0.002 0.000 0.257 2 Q C -0.072 175.931 176.000 0.005 0.000 0.942 2 Q CA -0.008 55.797 55.803 0.004 0.000 0.939 2 Q CB 1.808 30.548 28.738 0.003 0.000 1.198 2 Q HN 0.898 nan 8.270 nan 0.000 0.429 3 G N 2.101 110.905 108.800 0.006 0.000 2.507 3 G HA2 0.034 3.995 3.960 0.002 0.000 0.271 3 G HA3 0.034 3.995 3.960 0.002 0.000 0.271 3 G C -0.232 174.673 174.900 0.007 0.000 1.189 3 G CA -0.410 44.694 45.100 0.007 0.000 0.859 3 G HN 0.616 nan 8.290 nan 0.000 0.542 4 D N 1.824 122.228 120.400 0.007 0.000 2.458 4 D HA 0.009 4.650 4.640 0.002 0.000 0.243 4 D C -0.894 175.411 176.300 0.009 0.000 1.146 4 D CA -1.227 52.778 54.000 0.007 0.000 0.877 4 D CB 1.749 42.553 40.800 0.007 0.000 1.176 4 D HN 0.047 nan 8.370 nan 0.000 0.461 5 P HA -0.152 nan 4.420 nan 0.000 0.218 5 P C 0.701 178.008 177.300 0.013 0.000 1.148 5 P CA 0.953 64.060 63.100 0.011 0.000 0.822 5 P CB 0.425 32.132 31.700 0.010 0.000 0.784 6 D N -0.369 120.039 120.400 0.012 0.000 2.149 6 D HA -0.065 4.576 4.640 0.002 0.000 0.201 6 D C 2.119 178.428 176.300 0.015 0.000 0.972 6 D CA 0.837 54.845 54.000 0.014 0.000 0.835 6 D CB -0.305 40.502 40.800 0.012 0.000 0.966 6 D HN 0.026 nan 8.370 nan 0.000 0.476 7 V N 1.486 121.407 119.914 0.012 0.000 2.407 7 V HA -0.208 3.913 4.120 0.002 0.000 0.248 7 V C 2.648 178.751 176.094 0.014 0.000 1.055 7 V CA 1.100 63.408 62.300 0.012 0.000 1.049 7 V CB -0.430 31.399 31.823 0.009 0.000 0.662 7 V HN 0.173 nan 8.190 nan 0.000 0.455 8 L N -0.606 120.626 121.223 0.015 0.000 2.093 8 L HA -0.134 4.207 4.340 0.002 0.000 0.208 8 L C 2.655 179.538 176.870 0.021 0.000 1.085 8 L CA 1.451 56.302 54.840 0.018 0.000 0.755 8 L CB -0.565 41.504 42.059 0.017 0.000 0.904 8 L HN 0.252 nan 8.230 nan 0.000 0.435 9 K N 0.242 120.655 120.400 0.022 0.000 2.063 9 K HA -0.244 4.077 4.320 0.002 0.000 0.208 9 K C 2.142 178.760 176.600 0.031 0.000 1.048 9 K CA 1.679 57.982 56.287 0.026 0.000 0.928 9 K CB -0.182 32.334 32.500 0.026 0.000 0.713 9 K HN 0.118 nan 8.250 nan 0.000 0.442 10 L N 1.328 122.568 121.223 0.028 0.000 2.044 10 L HA -0.111 4.230 4.340 0.002 0.000 0.205 10 L C 2.055 178.942 176.870 0.030 0.000 1.075 10 L CA 1.335 56.194 54.840 0.031 0.000 0.747 10 L CB -0.391 41.681 42.059 0.023 0.000 0.903 10 L HN 0.129 nan 8.230 nan 0.000 0.435 11 L N 0.013 121.249 121.223 0.022 0.000 2.043 11 L HA -0.255 4.086 4.340 0.002 0.000 0.212 11 L C 2.439 179.321 176.870 0.019 0.000 1.075 11 L CA 1.409 56.260 54.840 0.018 0.000 0.752 11 L CB -0.956 41.113 42.059 0.017 0.000 0.891 11 L HN 0.423 nan 8.230 nan 0.000 0.432 12 N N 0.024 118.737 118.700 0.021 0.000 2.120 12 N HA -0.192 4.549 4.740 0.002 0.000 0.188 12 N C 1.829 177.344 175.510 0.009 0.000 1.024 12 N CA 1.297 54.354 53.050 0.011 0.000 0.852 12 N CB -0.033 38.464 38.487 0.016 0.000 1.003 12 N HN 0.375 nan 8.380 nan 0.000 0.424 13 E N 0.487 120.714 120.200 0.045 0.000 2.058 13 E HA -0.214 4.137 4.350 0.002 0.000 0.194 13 E C 1.874 178.538 176.600 0.107 0.000 0.997 13 E CA 1.133 57.593 56.400 0.101 0.000 0.801 13 E CB -0.062 29.719 29.700 0.136 0.000 0.746 13 E HN 0.167 nan 8.360 nan 0.000 0.450 14 Q N 0.440 120.284 119.800 0.073 0.000 2.096 14 Q HA -0.170 4.171 4.340 0.002 0.000 0.204 14 Q C 2.013 178.033 176.000 0.033 0.000 0.982 14 Q CA 1.147 56.990 55.803 0.066 0.000 0.850 14 Q CB -0.394 28.365 28.738 0.035 0.000 0.901 14 Q HN 0.296 nan 8.270 nan 0.000 0.422 15 L N -0.136 121.081 121.223 -0.011 0.000 2.042 15 L HA -0.166 4.175 4.340 0.002 0.000 0.210 15 L C 1.976 178.761 176.870 -0.142 0.000 1.076 15 L CA 2.481 57.278 54.840 -0.072 0.000 0.749 15 L CB -1.129 40.877 42.059 -0.089 0.000 0.893 15 L HN 0.251 nan 8.230 nan 0.000 0.432 16 T N -1.404 113.042 114.554 -0.180 0.000 2.720 16 T HA -0.189 4.162 4.350 0.002 0.000 0.268 16 T C 2.082 176.597 174.700 -0.308 0.000 1.037 16 T CA 1.612 63.484 62.100 -0.381 0.000 1.144 16 T CB -0.396 68.056 68.868 -0.693 0.000 0.864 16 T HN 0.375 nan 8.240 nan 0.000 0.444 17 S N 0.378 116.079 115.700 0.002 0.000 2.368 17 S HA -0.122 4.349 4.470 0.002 0.000 0.225 17 S C 2.186 176.865 174.600 0.132 0.000 1.030 17 S CA 0.924 59.258 58.200 0.224 0.000 0.999 17 S CB -0.237 63.144 63.200 0.300 0.000 0.844 17 S HN 0.480 nan 8.310 nan 0.000 0.459 18 E N 1.187 121.434 120.200 0.079 0.000 2.072 18 E HA -0.077 4.274 4.350 0.002 0.000 0.191 18 E C 2.185 178.804 176.600 0.033 0.000 0.985 18 E CA 0.704 57.158 56.400 0.091 0.000 0.801 18 E CB -0.576 29.175 29.700 0.085 0.000 0.750 18 E HN 0.473 nan 8.360 nan 0.000 0.452 19 L N 1.017 122.198 121.223 -0.071 0.000 2.042 19 L HA -0.178 4.163 4.340 0.002 0.000 0.210 19 L C 2.550 179.392 176.870 -0.047 0.000 1.076 19 L CA 1.531 56.303 54.840 -0.113 0.000 0.749 19 L CB -0.722 41.198 42.059 -0.232 0.000 0.893 19 L HN 0.157 nan 8.230 nan 0.000 0.432 20 T N -0.268 114.267 114.554 -0.032 0.000 2.737 20 T HA -0.134 4.217 4.350 0.002 0.000 0.265 20 T C 2.014 176.756 174.700 0.069 0.000 1.038 20 T CA 1.222 63.336 62.100 0.024 0.000 1.144 20 T CB -0.240 68.688 68.868 0.100 0.000 0.866 20 T HN 0.444 nan 8.240 nan 0.000 0.434 21 A N 1.237 124.137 122.820 0.132 0.000 1.902 21 A HA -0.049 4.272 4.320 0.002 0.000 0.217 21 A C 2.267 180.038 177.584 0.310 0.000 1.181 21 A CA 1.273 53.450 52.037 0.233 0.000 0.623 21 A CB -0.870 18.355 19.000 0.374 0.000 0.818 21 A HN 0.521 nan 8.150 nan 0.000 0.443 22 I N 0.208 120.898 120.570 0.200 0.000 2.118 22 I HA -0.328 3.843 4.170 0.002 0.000 0.241 22 I C 2.159 178.381 176.117 0.175 0.000 1.070 22 I CA 1.685 63.092 61.300 0.178 0.000 1.327 22 I CB -0.550 37.499 38.000 0.081 0.000 1.034 22 I HN 0.287 nan 8.210 nan 0.000 0.405 23 N N 0.256 119.009 118.700 0.090 0.000 2.166 23 N HA -0.217 4.524 4.740 0.002 0.000 0.186 23 N C 1.783 177.306 175.510 0.022 0.000 1.019 23 N CA 1.081 54.169 53.050 0.065 0.000 0.856 23 N CB -0.331 38.167 38.487 0.018 0.000 0.993 23 N HN 0.451 nan 8.380 nan 0.000 0.426 24 Q N -0.831 118.932 119.800 -0.062 0.000 2.049 24 Q HA -0.085 4.256 4.340 0.002 0.000 0.198 24 Q C 1.473 177.196 176.000 -0.462 0.000 0.971 24 Q CA 1.096 56.703 55.803 -0.326 0.000 0.833 24 Q CB -0.078 28.447 28.738 -0.356 0.000 0.896 24 Q HN 0.352 nan 8.270 nan 0.000 0.434 25 Y N -0.599 119.614 120.300 -0.145 0.000 2.145 25 Y HA -0.249 4.302 4.550 0.002 0.000 0.286 25 Y C 1.977 177.857 175.900 -0.034 0.000 1.145 25 Y CA 1.612 59.681 58.100 -0.051 0.000 1.148 25 Y CB -0.538 37.933 38.460 0.018 0.000 0.981 25 Y HN 0.227 nan 8.280 nan 0.000 0.507 26 F N -0.478 119.511 119.950 0.065 0.000 2.134 26 F HA -0.219 4.309 4.527 0.002 0.000 0.299 26 F C 2.212 177.995 175.800 -0.029 0.000 1.097 26 F CA 1.122 59.124 58.000 0.004 0.000 1.264 26 F CB -0.524 38.488 39.000 0.019 0.000 1.001 26 F HN 0.042 nan 8.300 nan 0.000 0.479 27 L N 0.083 121.339 121.223 0.055 0.000 2.046 27 L HA -0.236 4.106 4.340 0.002 0.000 0.208 27 L C 2.369 179.186 176.870 -0.088 0.000 1.077 27 L CA 2.076 56.890 54.840 -0.042 0.000 0.747 27 L CB -1.039 41.003 42.059 -0.028 0.000 0.896 27 L HN 0.237 nan 8.230 nan 0.000 0.432 28 H N -1.509 117.491 119.070 -0.115 0.000 2.319 28 H HA -0.155 4.402 4.556 0.002 0.000 0.299 28 H C 2.433 177.633 175.328 -0.213 0.000 1.092 28 H CA 1.289 57.241 56.048 -0.160 0.000 1.302 28 H CB -0.057 29.647 29.762 -0.097 0.000 1.373 28 H HN 0.560 nan 8.280 nan 0.000 0.497 29 S N 0.821 116.470 115.700 -0.085 0.000 2.382 29 S HA -0.147 4.324 4.470 0.002 0.000 0.228 29 S C 1.946 176.377 174.600 -0.281 0.000 1.027 29 S CA 0.959 59.048 58.200 -0.185 0.000 0.991 29 S CB 0.004 63.039 63.200 -0.276 0.000 0.823 29 S HN 0.198 nan 8.310 nan 0.000 0.469 30 K N 1.075 121.246 120.400 -0.381 0.000 2.148 30 K HA 0.192 4.513 4.320 0.002 0.000 0.204 30 K C 2.160 178.568 176.600 -0.319 0.000 1.050 30 K CA 1.168 57.252 56.287 -0.339 0.000 0.942 30 K CB -0.596 31.713 32.500 -0.319 0.000 0.724 30 K HN 0.522 nan 8.250 nan 0.000 0.446 31 M N 0.409 119.775 119.600 -0.389 0.000 2.132 31 M HA -0.158 4.323 4.480 0.002 0.000 0.263 31 M C 2.199 177.984 176.300 -0.858 0.000 1.065 31 M CA 1.511 56.393 55.300 -0.697 0.000 1.122 31 M CB -0.255 31.871 32.600 -0.790 0.000 1.365 31 M HN 0.104 nan 8.290 nan 0.000 0.411 32 Q N 0.193 119.721 119.800 -0.455 0.000 2.124 32 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 32 Q C 1.685 177.688 176.000 0.005 0.000 0.977 32 Q CA 1.448 57.212 55.803 -0.065 0.000 0.850 32 Q CB -0.073 28.700 28.738 0.058 0.000 0.901 32 Q HN 0.374 nan 8.270 nan 0.000 0.429 33 D N 0.125 120.460 120.400 -0.109 0.000 2.097 33 D HA -0.121 4.520 4.640 0.002 0.000 0.195 33 D C 1.421 177.665 176.300 -0.093 0.000 0.989 33 D CA 0.908 54.860 54.000 -0.080 0.000 0.827 33 D CB -0.187 40.543 40.800 -0.116 0.000 0.966 33 D HN 0.213 nan 8.370 nan 0.000 0.456 34 N N -0.422 118.176 118.700 -0.171 0.000 2.381 34 N HA -0.137 4.604 4.740 0.002 0.000 0.182 34 N C 1.291 176.788 175.510 -0.022 0.000 1.025 34 N CA 0.481 53.452 53.050 -0.132 0.000 0.888 34 N CB -0.006 38.362 38.487 -0.198 0.000 0.965 34 N HN 0.348 nan 8.380 nan 0.000 0.438 35 W N 0.161 121.390 121.300 -0.119 0.000 2.905 35 W HA 0.195 4.855 4.660 0.001 0.000 0.251 35 W C 1.604 177.815 176.519 -0.513 0.000 1.305 35 W CA 0.782 57.977 57.345 -0.250 0.000 1.465 35 W CB -0.549 28.817 29.460 -0.157 0.000 1.122 35 W HN 0.163 nan 8.180 nan 0.000 0.659 36 G N -0.817 107.880 108.800 -0.171 0.000 2.179 36 G HA2 -0.278 3.683 3.960 0.002 0.000 0.220 36 G HA3 -0.278 3.683 3.960 0.002 0.000 0.220 36 G C 0.054 174.814 174.900 -0.234 0.000 0.990 36 G CA -0.339 44.611 45.100 -0.249 0.000 0.646 36 G HN 0.063 nan 8.290 nan 0.000 0.517 37 F N 3.077 123.111 119.950 0.141 0.000 2.669 37 F HA 0.343 4.871 4.527 0.001 0.000 0.353 37 F C 2.121 177.967 175.800 0.076 0.000 1.192 37 F CA 0.434 58.506 58.000 0.119 0.000 1.317 37 F CB -0.224 38.879 39.000 0.172 0.000 1.652 37 F HN 0.164 nan 8.300 nan 0.000 0.608 38 T N -3.384 111.262 114.554 0.153 0.000 2.867 38 T HA -0.133 4.218 4.350 0.002 0.000 0.268 38 T C 1.692 176.449 174.700 0.096 0.000 1.057 38 T CA 1.051 63.203 62.100 0.087 0.000 1.136 38 T CB 0.042 68.934 68.868 0.041 0.000 0.874 38 T HN 0.241 nan 8.240 nan 0.000 0.466 39 E N 1.115 121.388 120.200 0.121 0.000 2.072 39 E HA 0.030 4.381 4.350 0.002 0.000 0.190 39 E C 2.176 178.855 176.600 0.132 0.000 0.982 39 E CA 0.588 57.050 56.400 0.103 0.000 0.803 39 E CB -0.580 29.173 29.700 0.089 0.000 0.755 39 E HN 0.403 nan 8.360 nan 0.000 0.453 40 L N 1.269 122.598 121.223 0.178 0.000 2.083 40 L HA -0.072 4.269 4.340 0.002 0.000 0.209 40 L C 2.205 179.185 176.870 0.184 0.000 1.083 40 L CA 1.941 56.909 54.840 0.214 0.000 0.752 40 L CB -0.808 41.399 42.059 0.246 0.000 0.899 40 L HN 0.044 nan 8.230 nan 0.000 0.433 41 A N -0.985 121.915 122.820 0.133 0.000 1.940 41 A HA -0.261 4.060 4.320 0.002 0.000 0.219 41 A C 2.233 179.812 177.584 -0.008 0.000 1.176 41 A CA 1.928 53.992 52.037 0.044 0.000 0.631 41 A CB -0.626 18.374 19.000 0.000 0.000 0.814 41 A HN 0.614 nan 8.150 nan 0.000 0.446 42 E N -1.659 118.550 120.200 0.014 0.000 2.106 42 E HA -0.197 4.154 4.350 0.002 0.000 0.192 42 E C 2.054 178.621 176.600 -0.055 0.000 0.984 42 E CA 0.927 57.308 56.400 -0.032 0.000 0.806 42 E CB -0.215 29.486 29.700 0.001 0.000 0.750 42 E HN 0.786 nan 8.360 nan 0.000 0.458 43 H N 0.136 119.168 119.070 -0.063 0.000 2.363 43 H HA -0.040 4.517 4.556 0.001 0.000 0.301 43 H C 1.839 177.075 175.328 -0.154 0.000 1.074 43 H CA 1.758 57.736 56.048 -0.117 0.000 1.354 43 H CB 0.229 29.940 29.762 -0.084 0.000 1.397 43 H HN 0.095 nan 8.280 nan 0.000 0.516 44 T N 0.931 115.554 114.554 0.115 0.000 2.777 44 T HA -0.115 4.236 4.350 0.002 0.000 0.266 44 T C 2.126 176.759 174.700 -0.113 0.000 1.040 44 T CA 1.171 63.328 62.100 0.096 0.000 1.141 44 T CB -0.056 68.921 68.868 0.181 0.000 0.868 44 T HN 0.317 nan 8.240 nan 0.000 0.444 45 R N 1.155 121.527 120.500 -0.214 0.000 2.094 45 R HA -0.169 4.172 4.340 0.002 0.000 0.239 45 R C 2.666 178.624 176.300 -0.570 0.000 1.137 45 R CA 1.777 57.634 56.100 -0.405 0.000 0.943 45 R CB -0.636 29.408 30.300 -0.426 0.000 0.850 45 R HN 0.383 nan 8.270 nan 0.000 0.433 46 A N 1.213 123.742 122.820 -0.486 0.000 1.917 46 A HA -0.215 4.106 4.320 0.002 0.000 0.219 46 A C 1.952 179.279 177.584 -0.428 0.000 1.182 46 A CA 1.878 53.650 52.037 -0.442 0.000 0.633 46 A CB -0.546 18.213 19.000 -0.401 0.000 0.819 46 A HN 0.472 nan 8.150 nan 0.000 0.448 47 E N -0.295 119.587 120.200 -0.530 0.000 2.153 47 E HA -0.139 4.212 4.350 0.002 0.000 0.194 47 E C 2.257 178.466 176.600 -0.652 0.000 0.988 47 E CA 1.105 57.080 56.400 -0.707 0.000 0.811 47 E CB -0.557 28.566 29.700 -0.963 0.000 0.746 47 E HN 0.567 nan 8.360 nan 0.000 0.466 48 S N 0.117 115.559 115.700 -0.429 0.000 2.365 48 S HA -0.129 4.342 4.470 0.002 0.000 0.225 48 S C 1.797 176.431 174.600 0.056 0.000 1.039 48 S CA 1.053 59.184 58.200 -0.115 0.000 1.033 48 S CB -0.329 62.905 63.200 0.057 0.000 0.887 48 S HN 0.304 nan 8.310 nan 0.000 0.447 49 F N 0.920 120.817 119.950 -0.089 0.000 2.293 49 F HA -0.026 4.502 4.527 0.001 0.000 0.300 49 F C 2.648 178.362 175.800 -0.144 0.000 1.086 49 F CA 0.789 58.738 58.000 -0.084 0.000 1.375 49 F CB -0.127 38.835 39.000 -0.064 0.000 1.045 49 F HN 0.336 nan 8.300 nan 0.000 0.516 50 E N 0.437 120.617 120.200 -0.034 0.000 2.106 50 E HA -0.174 4.177 4.350 0.002 0.000 0.192 50 E C 2.051 178.428 176.600 -0.372 0.000 0.984 50 E CA 0.834 57.121 56.400 -0.189 0.000 0.806 50 E CB 0.141 29.739 29.700 -0.169 0.000 0.750 50 E HN 0.297 nan 8.360 nan 0.000 0.458 51 E N 0.155 120.220 120.200 -0.225 0.000 2.106 51 E HA -0.174 4.178 4.350 0.002 0.000 0.192 51 E C 2.061 178.637 176.600 -0.039 0.000 0.984 51 E CA 0.868 57.190 56.400 -0.130 0.000 0.806 51 E CB -0.217 29.503 29.700 0.033 0.000 0.750 51 E HN 0.403 nan 8.360 nan 0.000 0.458 52 M N 0.226 119.828 119.600 0.004 0.000 2.082 52 M HA -0.194 4.287 4.480 0.002 0.000 0.258 52 M C 2.427 178.726 176.300 -0.001 0.000 1.069 52 M CA 1.565 56.874 55.300 0.015 0.000 1.102 52 M CB -0.283 32.333 32.600 0.027 0.000 1.336 52 M HN -0.032 nan 8.290 nan 0.000 0.404 53 R N -0.804 119.677 120.500 -0.032 0.000 2.091 53 R HA -0.148 4.193 4.340 0.002 0.000 0.238 53 R C 1.981 178.334 176.300 0.090 0.000 1.136 53 R CA 1.726 57.826 56.100 -0.001 0.000 0.959 53 R CB -0.496 29.794 30.300 -0.018 0.000 0.856 53 R HN 0.587 nan 8.270 nan 0.000 0.437 54 H N -0.788 118.295 119.070 0.020 0.000 2.353 54 H HA -0.087 4.470 4.556 0.002 0.000 0.300 54 H C 2.134 177.468 175.328 0.010 0.000 1.090 54 H CA 0.686 56.742 56.048 0.013 0.000 1.327 54 H CB -0.009 29.763 29.762 0.016 0.000 1.383 54 H HN 0.324 nan 8.280 nan 0.000 0.508 55 A N 1.133 124.030 122.820 0.129 0.000 1.908 55 A HA -0.271 4.050 4.320 0.002 0.000 0.218 55 A C 2.193 179.821 177.584 0.074 0.000 1.181 55 A CA 1.977 54.043 52.037 0.048 0.000 0.627 55 A CB -0.528 18.463 19.000 -0.015 0.000 0.818 55 A HN 0.549 nan 8.150 nan 0.000 0.445 56 E N -0.917 119.332 120.200 0.082 0.000 2.017 56 E HA -0.170 4.181 4.350 0.002 0.000 0.193 56 E C 2.080 178.723 176.600 0.072 0.000 0.997 56 E CA 1.783 58.232 56.400 0.082 0.000 0.804 56 E CB -0.264 29.466 29.700 0.050 0.000 0.757 56 E HN 0.530 nan 8.360 nan 0.000 0.448 57 T N 1.328 115.923 114.554 0.070 0.000 2.624 57 T HA -0.223 4.128 4.350 0.002 0.000 0.268 57 T C 1.891 176.618 174.700 0.045 0.000 1.041 57 T CA 1.829 63.962 62.100 0.054 0.000 1.159 57 T CB -0.317 68.588 68.868 0.062 0.000 0.863 57 T HN 0.203 nan 8.240 nan 0.000 0.434 58 I N 0.791 121.390 120.570 0.049 0.000 2.226 58 I HA -0.184 3.987 4.170 0.002 0.000 0.245 58 I C 2.747 178.897 176.117 0.055 0.000 1.100 58 I CA 1.158 62.481 61.300 0.038 0.000 1.374 58 I CB -0.712 37.304 38.000 0.027 0.000 1.057 58 I HN 0.260 nan 8.210 nan 0.000 0.413 59 T N 0.226 114.832 114.554 0.087 0.000 2.635 59 T HA -0.227 4.124 4.350 0.002 0.000 0.267 59 T C 1.580 176.323 174.700 0.071 0.000 1.040 59 T CA 1.760 63.935 62.100 0.125 0.000 1.156 59 T CB -0.377 68.609 68.868 0.197 0.000 0.863 59 T HN 0.344 nan 8.240 nan 0.000 0.430 60 D N 0.454 120.884 120.400 0.051 0.000 2.116 60 D HA -0.117 4.524 4.640 0.002 0.000 0.193 60 D C 2.399 178.713 176.300 0.023 0.000 0.998 60 D CA 1.239 55.256 54.000 0.029 0.000 0.836 60 D CB -0.236 40.578 40.800 0.022 0.000 0.951 60 D HN 0.182 nan 8.370 nan 0.000 0.449 61 R N 0.866 121.381 120.500 0.024 0.000 2.075 61 R HA -0.036 4.305 4.340 0.002 0.000 0.232 61 R C 2.433 178.745 176.300 0.019 0.000 1.126 61 R CA 0.740 56.850 56.100 0.018 0.000 0.963 61 R CB -0.579 29.729 30.300 0.014 0.000 0.858 61 R HN 0.181 nan 8.270 nan 0.000 0.435 62 I N 0.235 120.822 120.570 0.028 0.000 2.163 62 I HA -0.326 3.845 4.170 0.002 0.000 0.243 62 I C 2.072 178.202 176.117 0.023 0.000 1.085 62 I CA 1.394 62.712 61.300 0.029 0.000 1.347 62 I CB -0.341 37.686 38.000 0.044 0.000 1.044 62 I HN 0.205 nan 8.210 nan 0.000 0.408 63 L N 0.111 121.347 121.223 0.022 0.000 2.056 63 L HA -0.213 4.128 4.340 0.002 0.000 0.207 63 L C 2.587 179.461 176.870 0.006 0.000 1.078 63 L CA 1.140 55.987 54.840 0.010 0.000 0.749 63 L CB -0.402 41.659 42.059 0.004 0.000 0.901 63 L HN 0.310 nan 8.230 nan 0.000 0.433 64 L N -0.215 121.013 121.223 0.007 0.000 2.131 64 L HA -0.194 4.147 4.340 0.002 0.000 0.210 64 L C 1.941 178.814 176.870 0.005 0.000 1.092 64 L CA 1.240 56.082 54.840 0.005 0.000 0.759 64 L CB 0.028 42.090 42.059 0.005 0.000 0.903 64 L HN 0.245 nan 8.230 nan 0.000 0.435 65 L N -0.535 120.692 121.223 0.007 0.000 2.627 65 L HA 0.056 4.397 4.340 0.002 0.000 0.232 65 L C 0.167 177.041 176.870 0.007 0.000 1.150 65 L CA -0.100 54.745 54.840 0.007 0.000 0.917 65 L CB -0.350 41.715 42.059 0.009 0.000 1.104 65 L HN 0.240 nan 8.230 nan 0.000 0.445 66 D N 0.204 120.607 120.400 0.006 0.000 2.945 66 D HA -0.134 4.507 4.640 0.002 0.000 0.225 66 D C 0.720 177.024 176.300 0.007 0.000 1.158 66 D CA 1.115 55.117 54.000 0.004 0.000 0.805 66 D CB -0.881 39.920 40.800 0.003 0.000 1.098 66 D HN 0.504 nan 8.370 nan 0.000 0.426 67 G N -0.652 108.155 108.800 0.011 0.000 2.535 67 G HA2 0.649 4.610 3.960 0.002 0.000 0.303 67 G HA3 0.649 4.610 3.960 0.002 0.000 0.303 67 G C -0.065 174.845 174.900 0.017 0.000 1.237 67 G CA -0.734 44.375 45.100 0.015 0.000 0.986 67 G HN 0.155 nan 8.290 nan 0.000 0.494 68 L N 1.500 122.737 121.223 0.022 0.000 2.301 68 L HA 0.286 4.627 4.340 0.002 0.000 0.278 68 L C -2.197 174.704 176.870 0.051 0.000 1.022 68 L CA -1.602 53.254 54.840 0.027 0.000 0.854 68 L CB 1.946 44.017 42.059 0.021 0.000 1.226 68 L HN 0.251 nan 8.230 nan 0.000 0.429 69 P HA -0.019 nan 4.420 nan 0.000 0.264 69 P C -0.617 176.802 177.300 0.198 0.000 1.193 69 P CA -0.056 63.137 63.100 0.155 0.000 0.763 69 P CB 0.398 32.235 31.700 0.229 0.000 0.810 70 N N 2.583 121.366 118.700 0.138 0.000 2.469 70 N HA 0.078 4.819 4.740 0.002 0.000 0.239 70 N C -0.555 175.012 175.510 0.095 0.000 1.053 70 N CA -0.083 53.025 53.050 0.097 0.000 0.937 70 N CB -0.130 38.363 38.487 0.009 0.000 1.163 70 N HN 0.273 nan 8.380 nan 0.000 0.509 71 Y N 1.404 121.680 120.300 -0.040 0.000 2.485 71 Y HA 0.158 4.709 4.550 0.002 0.000 0.260 71 Y C 1.740 177.611 175.900 -0.049 0.000 1.173 71 Y CA -0.056 58.017 58.100 -0.045 0.000 1.252 71 Y CB 0.490 38.929 38.460 -0.035 0.000 1.123 71 Y HN 0.558 nan 8.280 nan 0.000 0.524 72 Q N 0.712 120.547 119.800 0.060 0.000 2.204 72 Q HA 0.059 4.400 4.340 0.002 0.000 0.198 72 Q C 0.811 176.790 176.000 -0.036 0.000 0.946 72 Q CA 0.541 56.355 55.803 0.017 0.000 0.859 72 Q CB 0.345 29.094 28.738 0.018 0.000 0.946 72 Q HN 0.175 nan 8.270 nan 0.000 0.474 73 R N 0.459 120.911 120.500 -0.081 0.000 2.308 73 R HA 0.441 4.782 4.340 0.002 0.000 0.305 73 R C -1.119 175.050 176.300 -0.218 0.000 1.053 73 R CA -0.158 55.863 56.100 -0.131 0.000 0.957 73 R CB 0.314 30.524 30.300 -0.151 0.000 1.022 73 R HN 0.187 nan 8.270 nan 0.000 0.461 74 L N 4.159 125.270 121.223 -0.188 0.000 2.341 74 L HA 0.506 4.847 4.340 0.002 0.000 0.267 74 L C -0.511 176.251 176.870 -0.180 0.000 1.009 74 L CA -1.002 53.700 54.840 -0.230 0.000 0.819 74 L CB 1.311 43.312 42.059 -0.097 0.000 1.323 74 L HN 0.477 nan 8.230 nan 0.000 0.425 75 F N -0.428 119.521 119.950 -0.001 0.000 2.284 75 F HA 0.248 4.776 4.527 0.002 0.000 0.297 75 F C 0.997 176.800 175.800 0.004 0.000 1.215 75 F CA -0.710 57.292 58.000 0.005 0.000 1.120 75 F CB 0.397 39.403 39.000 0.010 0.000 1.426 75 F HN 0.283 nan 8.300 nan 0.000 0.514 76 S N 1.459 117.301 115.700 0.237 0.000 2.505 76 S HA 0.305 4.776 4.470 0.002 0.000 0.276 76 S C -0.115 174.544 174.600 0.098 0.000 1.274 76 S CA -0.574 57.699 58.200 0.122 0.000 1.053 76 S CB -0.130 63.119 63.200 0.082 0.000 0.919 76 S HN 0.280 nan 8.310 nan 0.000 0.490 77 L N 4.054 125.316 121.223 0.065 0.000 2.416 77 L HA 0.273 4.614 4.340 0.002 0.000 0.272 77 L C 0.819 177.715 176.870 0.044 0.000 1.161 77 L CA 0.078 54.940 54.840 0.037 0.000 0.845 77 L CB 0.293 42.359 42.059 0.011 0.000 1.119 77 L HN 0.472 nan 8.230 nan 0.000 0.464 78 R N 2.559 123.087 120.500 0.046 0.000 2.215 78 R HA 0.366 4.707 4.340 0.002 0.000 0.337 78 R C -1.064 175.323 176.300 0.146 0.000 1.010 78 R CA -0.465 55.682 56.100 0.078 0.000 0.871 78 R CB 1.250 31.596 30.300 0.077 0.000 1.134 78 R HN 0.338 nan 8.270 nan 0.000 0.477 79 V N 3.331 123.333 119.914 0.147 0.000 2.304 79 V HA 0.316 4.437 4.120 0.002 0.000 0.269 79 V C 0.894 177.096 176.094 0.181 0.000 1.036 79 V CA -0.843 61.593 62.300 0.227 0.000 0.840 79 V CB 1.148 33.043 31.823 0.119 0.000 1.036 79 V HN 0.870 nan 8.190 nan 0.000 0.466 80 G N 2.989 111.874 108.800 0.141 0.000 2.503 80 G HA2 0.337 4.298 3.960 0.002 0.000 0.257 80 G HA3 0.337 4.298 3.960 0.002 0.000 0.257 80 G C 0.398 175.361 174.900 0.106 0.000 1.214 80 G CA -0.265 44.843 45.100 0.014 0.000 0.839 80 G HN 0.556 nan 8.290 nan 0.000 0.559 81 Q N -0.640 119.230 119.800 0.117 0.000 2.319 81 Q HA 0.125 4.466 4.340 0.002 0.000 0.202 81 Q C 1.032 177.104 176.000 0.119 0.000 0.896 81 Q CA 0.418 56.341 55.803 0.200 0.000 0.942 81 Q CB 0.562 29.361 28.738 0.102 0.000 1.083 81 Q HN 0.778 nan 8.270 nan 0.000 0.510 82 T N -4.622 109.952 114.554 0.034 0.000 2.843 82 T HA 0.470 4.821 4.350 0.002 0.000 0.302 82 T C 1.038 175.662 174.700 -0.127 0.000 1.232 82 T CA -0.747 61.239 62.100 -0.189 0.000 1.009 82 T CB 0.691 69.448 68.868 -0.185 0.000 1.254 82 T HN -0.078 nan 8.240 nan 0.000 0.504 83 L N 0.509 121.599 121.223 -0.221 0.000 1.990 83 L HA -0.124 4.217 4.340 0.002 0.000 0.213 83 L C 3.110 179.731 176.870 -0.414 0.000 1.072 83 L CA 2.136 56.762 54.840 -0.356 0.000 0.755 83 L CB -0.562 41.245 42.059 -0.419 0.000 0.889 83 L HN 0.817 nan 8.230 nan 0.000 0.432 84 R N 0.554 120.919 120.500 -0.226 0.000 2.083 84 R HA -0.213 4.128 4.340 0.002 0.000 0.237 84 R C 2.080 178.332 176.300 -0.080 0.000 1.137 84 R CA 1.872 57.913 56.100 -0.099 0.000 0.951 84 R CB -0.220 30.023 30.300 -0.094 0.000 0.851 84 R HN 0.390 nan 8.270 nan 0.000 0.434 85 E N 0.157 120.292 120.200 -0.108 0.000 2.085 85 E HA -0.240 4.111 4.350 0.002 0.000 0.194 85 E C 2.245 178.766 176.600 -0.132 0.000 0.994 85 E CA 1.645 57.997 56.400 -0.081 0.000 0.801 85 E CB 0.015 29.681 29.700 -0.057 0.000 0.743 85 E HN 0.530 nan 8.360 nan 0.000 0.453 86 Q N -0.376 119.249 119.800 -0.290 0.000 2.050 86 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 86 Q C 2.025 177.870 176.000 -0.258 0.000 0.980 86 Q CA 1.302 56.779 55.803 -0.542 0.000 0.840 86 Q CB -0.154 28.093 28.738 -0.819 0.000 0.898 86 Q HN 0.243 nan 8.270 nan 0.000 0.424 87 F N 1.171 121.062 119.950 -0.097 0.000 2.126 87 F HA -0.186 4.342 4.527 0.001 0.000 0.299 87 F C 2.138 177.933 175.800 -0.008 0.000 1.096 87 F CA 1.307 59.286 58.000 -0.035 0.000 1.255 87 F CB -0.528 38.419 39.000 -0.088 0.000 0.997 87 F HN 0.108 nan 8.300 nan 0.000 0.479 88 E N -0.234 120.056 120.200 0.150 0.000 2.106 88 E HA -0.136 4.215 4.350 0.002 0.000 0.192 88 E C 2.393 179.052 176.600 0.099 0.000 0.984 88 E CA 0.998 57.461 56.400 0.105 0.000 0.806 88 E CB -0.286 29.448 29.700 0.057 0.000 0.750 88 E HN 0.309 nan 8.360 nan 0.000 0.458 89 A N 1.382 124.248 122.820 0.076 0.000 1.877 89 A HA -0.228 4.093 4.320 0.002 0.000 0.216 89 A C 1.716 179.359 177.584 0.098 0.000 1.186 89 A CA 1.863 53.958 52.037 0.097 0.000 0.620 89 A CB -0.390 18.698 19.000 0.147 0.000 0.822 89 A HN 0.137 nan 8.150 nan 0.000 0.443 90 D N -0.652 119.810 120.400 0.103 0.000 2.183 90 D HA -0.070 4.571 4.640 0.002 0.000 0.203 90 D C 1.811 178.176 176.300 0.108 0.000 0.969 90 D CA 0.843 54.847 54.000 0.008 0.000 0.842 90 D CB -0.259 40.515 40.800 -0.043 0.000 0.957 90 D HN 0.322 nan 8.370 nan 0.000 0.484 91 L N 1.239 122.561 121.223 0.165 0.000 2.083 91 L HA -0.070 4.271 4.340 0.002 0.000 0.209 91 L C 2.163 179.161 176.870 0.213 0.000 1.083 91 L CA 1.427 56.375 54.840 0.180 0.000 0.752 91 L CB -0.659 41.524 42.059 0.208 0.000 0.899 91 L HN -0.063 nan 8.230 nan 0.000 0.433 92 A N -0.048 122.879 122.820 0.178 0.000 1.933 92 A HA -0.178 4.143 4.320 0.002 0.000 0.218 92 A C 2.229 179.899 177.584 0.143 0.000 1.175 92 A CA 1.925 54.063 52.037 0.168 0.000 0.628 92 A CB -0.977 18.082 19.000 0.099 0.000 0.814 92 A HN 0.671 nan 8.150 nan 0.000 0.444 93 I N -3.753 116.881 120.570 0.107 0.000 2.876 93 I HA -0.011 4.160 4.170 0.002 0.000 0.264 93 I C 1.609 177.797 176.117 0.118 0.000 1.204 93 I CA 1.116 62.476 61.300 0.100 0.000 1.485 93 I CB -0.303 37.751 38.000 0.090 0.000 1.103 93 I HN 0.065 nan 8.210 nan 0.000 0.446 94 E N 1.245 121.513 120.200 0.112 0.000 2.072 94 E HA -0.194 4.157 4.350 0.002 0.000 0.191 94 E C 2.026 178.604 176.600 -0.037 0.000 0.985 94 E CA 1.454 57.886 56.400 0.055 0.000 0.801 94 E CB -0.529 29.195 29.700 0.040 0.000 0.750 94 E HN 0.618 nan 8.360 nan 0.000 0.452 95 Y N 1.694 122.041 120.300 0.077 0.000 2.274 95 Y HA -0.142 4.409 4.550 0.002 0.000 0.290 95 Y C 2.257 178.174 175.900 0.029 0.000 1.145 95 Y CA 1.231 59.358 58.100 0.046 0.000 1.203 95 Y CB -0.164 38.316 38.460 0.033 0.000 0.984 95 Y HN 0.137 nan 8.280 nan 0.000 0.533 96 E N -0.839 119.455 120.200 0.157 0.000 2.150 96 E HA -0.152 4.199 4.350 0.002 0.000 0.193 96 E C 2.259 178.900 176.600 0.068 0.000 0.985 96 E CA 1.262 57.708 56.400 0.077 0.000 0.814 96 E CB -0.200 29.506 29.700 0.011 0.000 0.752 96 E HN 0.207 nan 8.360 nan 0.000 0.466 97 V N 1.031 120.991 119.914 0.076 0.000 2.261 97 V HA -0.266 3.855 4.120 0.002 0.000 0.246 97 V C 2.216 178.337 176.094 0.044 0.000 1.047 97 V CA 1.350 63.687 62.300 0.062 0.000 1.015 97 V CB -0.397 31.464 31.823 0.063 0.000 0.642 97 V HN 0.200 nan 8.190 nan 0.000 0.446 98 L N 0.003 121.252 121.223 0.043 0.000 1.978 98 L HA -0.280 4.061 4.340 0.002 0.000 0.218 98 L C 2.482 179.390 176.870 0.064 0.000 1.075 98 L CA 2.208 57.080 54.840 0.054 0.000 0.767 98 L CB -0.830 41.284 42.059 0.092 0.000 0.890 98 L HN 0.373 nan 8.230 nan 0.000 0.434 99 E N -1.401 118.847 120.200 0.081 0.000 2.160 99 E HA -0.266 4.085 4.350 0.002 0.000 0.195 99 E C 2.355 178.976 176.600 0.036 0.000 0.991 99 E CA 1.167 57.600 56.400 0.056 0.000 0.810 99 E CB -0.090 29.639 29.700 0.047 0.000 0.742 99 E HN 0.330 nan 8.360 nan 0.000 0.466 100 R N 0.419 120.940 120.500 0.036 0.000 2.062 100 R HA -0.024 4.317 4.340 0.002 0.000 0.226 100 R C 2.200 178.515 176.300 0.025 0.000 1.125 100 R CA 0.765 56.884 56.100 0.031 0.000 0.966 100 R CB -0.025 30.300 30.300 0.042 0.000 0.861 100 R HN 0.161 nan 8.270 nan 0.000 0.433 101 L N 0.571 121.807 121.223 0.022 0.000 2.240 101 L HA -0.035 4.306 4.340 0.002 0.000 0.211 101 L C 2.360 179.234 176.870 0.008 0.000 1.106 101 L CA 0.856 55.702 54.840 0.009 0.000 0.793 101 L CB -0.219 41.837 42.059 -0.004 0.000 0.927 101 L HN 0.196 nan 8.230 nan 0.000 0.446 102 K N 0.474 120.883 120.400 0.015 0.000 1.985 102 K HA -0.143 4.178 4.320 0.002 0.000 0.210 102 K C -0.347 176.261 176.600 0.012 0.000 1.047 102 K CA 1.600 57.896 56.287 0.015 0.000 0.932 102 K CB -1.022 31.493 32.500 0.024 0.000 0.716 102 K HN 0.268 nan 8.250 nan 0.000 0.439 103 P HA -0.075 nan 4.420 nan 0.000 0.222 103 P C 1.374 178.680 177.300 0.010 0.000 1.153 103 P CA 1.366 64.473 63.100 0.012 0.000 0.798 103 P CB -0.104 31.604 31.700 0.013 0.000 0.796 104 G N 0.913 109.719 108.800 0.011 0.000 2.446 104 G HA2 -0.234 3.727 3.960 0.002 0.000 0.217 104 G HA3 -0.234 3.727 3.960 0.002 0.000 0.217 104 G C 1.649 176.551 174.900 0.005 0.000 1.168 104 G CA 0.599 45.705 45.100 0.010 0.000 0.771 104 G HN 0.231 nan 8.290 nan 0.000 0.551 105 I N 0.317 120.888 120.570 0.002 0.000 2.163 105 I HA -0.184 3.987 4.170 0.002 0.000 0.243 105 I C 2.819 178.936 176.117 0.001 0.000 1.085 105 I CA 0.651 61.950 61.300 -0.002 0.000 1.347 105 I CB -0.267 37.730 38.000 -0.005 0.000 1.044 105 I HN 0.036 nan 8.210 nan 0.000 0.408 106 V N 0.950 120.866 119.914 0.003 0.000 2.392 106 V HA -0.298 3.823 4.120 0.002 0.000 0.249 106 V C 2.354 178.450 176.094 0.004 0.000 1.059 106 V CA 2.037 64.340 62.300 0.004 0.000 1.051 106 V CB -0.580 31.246 31.823 0.005 0.000 0.658 106 V HN 0.450 nan 8.190 nan 0.000 0.455 107 L N -0.427 120.799 121.223 0.005 0.000 2.027 107 L HA -0.180 4.161 4.340 0.002 0.000 0.206 107 L C 2.514 179.387 176.870 0.005 0.000 1.074 107 L CA 2.178 57.021 54.840 0.006 0.000 0.745 107 L CB -0.543 41.521 42.059 0.008 0.000 0.898 107 L HN 0.348 nan 8.230 nan 0.000 0.433 108 C N 0.125 119.427 119.300 0.004 0.000 2.401 108 C HA -0.187 4.274 4.460 0.002 0.000 0.276 108 C C 2.814 177.806 174.990 0.002 0.000 1.233 108 C CA 1.284 60.304 59.018 0.003 0.000 1.753 108 C CB -1.362 26.378 27.740 0.001 0.000 2.029 108 C HN 0.530 nan 8.230 nan 0.000 0.478 109 R N 0.328 120.829 120.500 0.002 0.000 2.092 109 R HA -0.116 4.225 4.340 0.002 0.000 0.231 109 R C 2.368 178.669 176.300 0.002 0.000 1.119 109 R CA 1.140 57.241 56.100 0.001 0.000 0.970 109 R CB -0.348 29.953 30.300 0.001 0.000 0.864 109 R HN 0.640 nan 8.270 nan 0.000 0.440 110 E N 0.743 120.944 120.200 0.003 0.000 2.106 110 E HA -0.166 4.185 4.350 0.002 0.000 0.192 110 E C 0.998 177.600 176.600 0.004 0.000 0.984 110 E CA 0.932 57.334 56.400 0.003 0.000 0.806 110 E CB 0.266 29.968 29.700 0.004 0.000 0.750 110 E HN 0.001 nan 8.360 nan 0.000 0.458 111 K N 0.771 121.173 120.400 0.004 0.000 2.555 111 K HA -0.073 4.248 4.320 0.002 0.000 0.193 111 K C 0.339 176.942 176.600 0.003 0.000 1.032 111 K CA 0.439 56.729 56.287 0.004 0.000 1.004 111 K CB -0.151 32.352 32.500 0.005 0.000 0.804 111 K HN 0.308 nan 8.250 nan 0.000 0.496 112 Q N 0.048 119.850 119.800 0.003 0.000 2.494 112 Q HA -0.200 4.141 4.340 0.002 0.000 0.266 112 Q C -0.425 175.576 176.000 0.002 0.000 1.053 112 Q CA 0.840 56.644 55.803 0.002 0.000 1.029 112 Q CB -1.817 26.922 28.738 0.002 0.000 1.423 112 Q HN 0.202 nan 8.270 nan 0.000 0.516 113 D N -0.322 120.080 120.400 0.002 0.000 2.638 113 D HA 0.465 5.106 4.640 0.002 0.000 0.245 113 D C 0.975 177.275 176.300 0.000 0.000 1.176 113 D CA 0.540 54.541 54.000 0.002 0.000 0.996 113 D CB 0.339 41.141 40.800 0.003 0.000 1.012 113 D HN 0.292 nan 8.370 nan 0.000 0.515 114 A N 1.690 124.509 122.820 -0.000 0.000 1.978 114 A HA -0.161 4.160 4.320 0.002 0.000 0.220 114 A C 2.078 179.661 177.584 -0.002 0.000 1.170 114 A CA 1.622 53.658 52.037 -0.001 0.000 0.636 114 A CB -0.316 18.684 19.000 -0.001 0.000 0.810 114 A HN 0.465 nan 8.150 nan 0.000 0.448 115 T N -0.337 114.216 114.554 -0.002 0.000 2.737 115 T HA -0.092 4.259 4.350 0.002 0.000 0.265 115 T C 2.243 176.941 174.700 -0.004 0.000 1.038 115 T CA 1.549 63.647 62.100 -0.002 0.000 1.144 115 T CB -0.329 68.539 68.868 -0.001 0.000 0.866 115 T HN 0.455 nan 8.240 nan 0.000 0.434 116 S N 1.301 116.999 115.700 -0.003 0.000 2.370 116 S HA -0.083 4.388 4.470 0.002 0.000 0.226 116 S C 2.548 177.143 174.600 -0.008 0.000 1.033 116 S CA 1.033 59.230 58.200 -0.004 0.000 1.011 116 S CB -0.559 62.641 63.200 -0.000 0.000 0.852 116 S HN 0.595 nan 8.310 nan 0.000 0.457 117 A N 1.603 124.418 122.820 -0.007 0.000 1.877 117 A HA -0.107 4.214 4.320 0.002 0.000 0.216 117 A C 2.137 179.712 177.584 -0.014 0.000 1.186 117 A CA 1.413 53.444 52.037 -0.009 0.000 0.620 117 A CB -0.476 18.520 19.000 -0.005 0.000 0.822 117 A HN 0.415 nan 8.150 nan 0.000 0.443 118 R N -1.025 119.467 120.500 -0.012 0.000 2.115 118 R HA -0.089 4.252 4.340 0.002 0.000 0.230 118 R C 2.091 178.377 176.300 -0.023 0.000 1.111 118 R CA 1.233 57.324 56.100 -0.015 0.000 0.976 118 R CB -0.423 29.871 30.300 -0.010 0.000 0.870 118 R HN 0.537 nan 8.270 nan 0.000 0.445 119 L N 0.870 122.079 121.223 -0.023 0.000 2.046 119 L HA -0.108 4.233 4.340 0.002 0.000 0.208 119 L C 1.616 178.452 176.870 -0.057 0.000 1.077 119 L CA 1.780 56.601 54.840 -0.032 0.000 0.747 119 L CB -0.587 41.459 42.059 -0.021 0.000 0.896 119 L HN 0.143 nan 8.230 nan 0.000 0.432 120 L N -0.773 120.420 121.223 -0.049 0.000 2.240 120 L HA -0.066 4.275 4.340 0.002 0.000 0.211 120 L C 2.467 179.297 176.870 -0.067 0.000 1.106 120 L CA 0.673 55.475 54.840 -0.063 0.000 0.793 120 L CB -0.399 41.637 42.059 -0.038 0.000 0.927 120 L HN 0.331 nan 8.230 nan 0.000 0.446 121 E N -0.022 120.149 120.200 -0.048 0.000 2.051 121 E HA -0.275 4.076 4.350 0.002 0.000 0.192 121 E C 2.219 178.784 176.600 -0.057 0.000 0.991 121 E CA 1.228 57.602 56.400 -0.043 0.000 0.799 121 E CB 0.069 29.753 29.700 -0.027 0.000 0.748 121 E HN 0.382 nan 8.360 nan 0.000 0.449 122 Q N 0.329 120.091 119.800 -0.063 0.000 2.050 122 Q HA -0.147 4.194 4.340 0.002 0.000 0.202 122 Q C 2.048 177.968 176.000 -0.133 0.000 0.980 122 Q CA 1.272 57.033 55.803 -0.070 0.000 0.840 122 Q CB -0.047 28.661 28.738 -0.050 0.000 0.898 122 Q HN 0.286 nan 8.270 nan 0.000 0.424 123 I N -0.374 120.064 120.570 -0.221 0.000 2.179 123 I HA -0.282 3.889 4.170 0.002 0.000 0.242 123 I C 2.028 177.999 176.117 -0.243 0.000 1.088 123 I CA 0.680 61.732 61.300 -0.413 0.000 1.357 123 I CB -0.281 37.421 38.000 -0.497 0.000 1.051 123 I HN 0.249 nan 8.210 nan 0.000 0.409 124 L N 1.000 122.137 121.223 -0.144 0.000 2.013 124 L HA -0.258 4.083 4.340 0.002 0.000 0.212 124 L C 2.518 179.339 176.870 -0.082 0.000 1.073 124 L CA 2.354 57.140 54.840 -0.091 0.000 0.753 124 L CB -0.813 41.213 42.059 -0.055 0.000 0.890 124 L HN 0.242 nan 8.230 nan 0.000 0.432 125 A N -1.051 121.726 122.820 -0.071 0.000 1.902 125 A HA -0.215 4.106 4.320 0.002 0.000 0.217 125 A C 1.998 179.544 177.584 -0.063 0.000 1.181 125 A CA 1.794 53.802 52.037 -0.049 0.000 0.623 125 A CB -0.850 18.132 19.000 -0.030 0.000 0.818 125 A HN 0.554 nan 8.150 nan 0.000 0.443 126 D N 0.122 120.472 120.400 -0.082 0.000 2.104 126 D HA -0.142 4.499 4.640 0.002 0.000 0.194 126 D C 1.904 178.024 176.300 -0.301 0.000 0.994 126 D CA 1.460 55.391 54.000 -0.115 0.000 0.830 126 D CB -0.325 40.491 40.800 0.026 0.000 0.959 126 D HN 0.520 nan 8.370 nan 0.000 0.452 127 E N 0.851 120.907 120.200 -0.240 0.000 2.150 127 E HA -0.141 4.210 4.350 0.002 0.000 0.193 127 E C 1.949 178.477 176.600 -0.120 0.000 0.985 127 E CA 0.503 56.765 56.400 -0.229 0.000 0.814 127 E CB -0.219 29.430 29.700 -0.086 0.000 0.752 127 E HN 0.533 nan 8.360 nan 0.000 0.466 128 E N 0.517 120.665 120.200 -0.086 0.000 2.106 128 E HA -0.106 4.245 4.350 0.002 0.000 0.192 128 E C 2.023 178.626 176.600 0.005 0.000 0.984 128 E CA 1.313 57.686 56.400 -0.045 0.000 0.806 128 E CB -0.091 29.593 29.700 -0.026 0.000 0.750 128 E HN 0.157 nan 8.360 nan 0.000 0.458 129 T N 0.126 114.689 114.554 0.014 0.000 2.684 129 T HA -0.181 4.170 4.350 0.002 0.000 0.267 129 T C 1.551 176.391 174.700 0.234 0.000 1.036 129 T CA 1.398 63.559 62.100 0.100 0.000 1.148 129 T CB -0.407 68.519 68.868 0.096 0.000 0.863 129 T HN 0.388 nan 8.240 nan 0.000 0.436 130 H N 0.387 119.516 119.070 0.098 0.000 2.321 130 H HA 0.007 4.564 4.556 0.002 0.000 0.300 130 H C 2.377 177.806 175.328 0.168 0.000 1.087 130 H CA 1.117 57.262 56.048 0.162 0.000 1.319 130 H CB -0.197 29.665 29.762 0.166 0.000 1.379 130 H HN 0.245 nan 8.280 nan 0.000 0.501 131 I N 0.789 121.469 120.570 0.182 0.000 2.151 131 I HA -0.312 3.859 4.170 0.002 0.000 0.243 131 I C 2.307 178.459 176.117 0.057 0.000 1.080 131 I CA 1.647 62.960 61.300 0.021 0.000 1.339 131 I CB -0.289 37.586 38.000 -0.208 0.000 1.039 131 I HN 0.304 nan 8.210 nan 0.000 0.409 132 D N 0.119 120.568 120.400 0.083 0.000 2.097 132 D HA -0.279 4.362 4.640 0.002 0.000 0.195 132 D C 2.129 178.471 176.300 0.070 0.000 0.989 132 D CA 1.398 55.440 54.000 0.070 0.000 0.827 132 D CB -0.231 40.616 40.800 0.079 0.000 0.966 132 D HN 0.378 nan 8.370 nan 0.000 0.456 133 Y N 0.708 121.020 120.300 0.020 0.000 2.128 133 Y HA -0.183 4.368 4.550 0.001 0.000 0.284 133 Y C 1.952 177.773 175.900 -0.131 0.000 1.154 133 Y CA 1.640 59.720 58.100 -0.034 0.000 1.149 133 Y CB -0.424 38.047 38.460 0.017 0.000 0.976 133 Y HN 0.037 nan 8.280 nan 0.000 0.505 134 L N 0.076 121.226 121.223 -0.122 0.000 2.056 134 L HA -0.182 4.159 4.340 0.002 0.000 0.207 134 L C 2.459 179.125 176.870 -0.340 0.000 1.078 134 L CA 1.752 56.412 54.840 -0.301 0.000 0.749 134 L CB -0.565 41.538 42.059 0.074 0.000 0.901 134 L HN 0.254 nan 8.230 nan 0.000 0.433 135 E N -0.598 119.512 120.200 -0.150 0.000 2.150 135 E HA -0.171 4.180 4.350 0.002 0.000 0.193 135 E C 2.094 178.592 176.600 -0.170 0.000 0.985 135 E CA 1.615 57.954 56.400 -0.102 0.000 0.814 135 E CB -0.081 29.619 29.700 -0.000 0.000 0.752 135 E HN 0.461 nan 8.360 nan 0.000 0.466 136 T N 1.301 115.724 114.554 -0.219 0.000 2.777 136 T HA -0.131 4.220 4.350 0.002 0.000 0.266 136 T C 1.768 176.281 174.700 -0.311 0.000 1.040 136 T CA 0.878 62.847 62.100 -0.219 0.000 1.141 136 T CB -0.050 68.712 68.868 -0.176 0.000 0.868 136 T HN 0.066 nan 8.240 nan 0.000 0.444 137 Q N 0.974 120.429 119.800 -0.574 0.000 2.084 137 Q HA 0.077 4.418 4.340 0.002 0.000 0.202 137 Q C 2.451 178.144 176.000 -0.512 0.000 0.978 137 Q CA 1.060 56.481 55.803 -0.636 0.000 0.844 137 Q CB -0.822 27.120 28.738 -1.327 0.000 0.898 137 Q HN 0.478 nan 8.270 nan 0.000 0.426 138 L N 0.485 121.446 121.223 -0.437 0.000 2.131 138 L HA -0.217 4.124 4.340 0.002 0.000 0.210 138 L C 2.482 179.245 176.870 -0.177 0.000 1.092 138 L CA 1.141 55.829 54.840 -0.253 0.000 0.759 138 L CB -0.288 41.684 42.059 -0.146 0.000 0.903 138 L HN 0.277 nan 8.230 nan 0.000 0.435 139 Q N -0.364 119.345 119.800 -0.151 0.000 2.083 139 Q HA -0.144 4.197 4.340 0.002 0.000 0.198 139 Q C 2.372 178.330 176.000 -0.070 0.000 0.969 139 Q CA 1.101 56.849 55.803 -0.092 0.000 0.838 139 Q CB -0.051 28.644 28.738 -0.072 0.000 0.900 139 Q HN 0.487 nan 8.270 nan 0.000 0.436 140 L N 0.026 121.211 121.223 -0.065 0.000 2.083 140 L HA -0.188 4.153 4.340 0.002 0.000 0.209 140 L C 2.416 179.331 176.870 0.074 0.000 1.083 140 L CA 0.967 55.831 54.840 0.040 0.000 0.752 140 L CB -0.257 41.890 42.059 0.146 0.000 0.899 140 L HN 0.368 nan 8.230 nan 0.000 0.433 141 M N -0.593 118.950 119.600 -0.094 0.000 2.108 141 M HA -0.251 4.230 4.480 0.002 0.000 0.261 141 M C 1.771 178.037 176.300 -0.057 0.000 1.066 141 M CA 1.668 56.874 55.300 -0.155 0.000 1.107 141 M CB -0.518 31.869 32.600 -0.355 0.000 1.356 141 M HN 0.241 nan 8.290 nan 0.000 0.406 142 D N 0.375 120.738 120.400 -0.062 0.000 2.117 142 D HA -0.117 4.524 4.640 0.002 0.000 0.197 142 D C 1.917 178.208 176.300 -0.015 0.000 0.987 142 D CA 1.338 55.315 54.000 -0.039 0.000 0.829 142 D CB -0.228 40.546 40.800 -0.043 0.000 0.961 142 D HN 0.342 nan 8.370 nan 0.000 0.460 143 K N 0.081 120.478 120.400 -0.005 0.000 2.057 143 K HA 0.020 4.341 4.320 0.002 0.000 0.206 143 K C 2.251 178.862 176.600 0.019 0.000 1.050 143 K CA 0.646 56.936 56.287 0.005 0.000 0.935 143 K CB 0.003 32.506 32.500 0.005 0.000 0.715 143 K HN 0.098 nan 8.250 nan 0.000 0.439 144 L N -0.553 120.697 121.223 0.044 0.000 2.249 144 L HA 0.151 4.492 4.340 0.002 0.000 0.207 144 L C 0.771 177.670 176.870 0.047 0.000 1.090 144 L CA 0.182 55.054 54.840 0.054 0.000 0.802 144 L CB -0.242 41.874 42.059 0.094 0.000 0.947 144 L HN 0.356 nan 8.230 nan 0.000 0.453 145 G N 0.102 108.926 108.800 0.040 0.000 2.712 145 G HA2 -0.192 3.769 3.960 0.002 0.000 0.686 145 G HA3 -0.192 3.769 3.960 0.002 0.000 0.686 145 G C -0.404 174.522 174.900 0.043 0.000 1.181 145 G CA -0.302 44.812 45.100 0.024 0.000 0.762 145 G HN 0.047 nan 8.290 nan 0.000 0.641 146 D N 0.635 121.038 120.400 0.006 0.000 2.103 146 D HA -0.059 4.582 4.640 0.002 0.000 0.190 146 D C 2.856 179.182 176.300 0.043 0.000 0.997 146 D CA 2.845 56.842 54.000 -0.005 0.000 0.833 146 D CB -0.500 40.272 40.800 -0.046 0.000 0.961 146 D HN 1.030 nan 8.370 nan 0.000 0.447 147 A N 0.493 123.335 122.820 0.036 0.000 1.865 147 A HA -0.178 4.143 4.320 0.002 0.000 0.217 147 A C 2.184 179.814 177.584 0.077 0.000 1.191 147 A CA 1.460 53.529 52.037 0.054 0.000 0.623 147 A CB -0.940 18.081 19.000 0.035 0.000 0.826 147 A HN 0.262 nan 8.150 nan 0.000 0.444 148 L N -1.835 119.429 121.223 0.068 0.000 2.141 148 L HA -0.100 4.241 4.340 0.002 0.000 0.209 148 L C 2.272 179.182 176.870 0.066 0.000 1.094 148 L CA 2.145 57.019 54.840 0.057 0.000 0.763 148 L CB -0.785 41.298 42.059 0.040 0.000 0.908 148 L HN 0.552 nan 8.230 nan 0.000 0.437 149 Y N -0.188 120.100 120.300 -0.020 0.000 2.163 149 Y HA -0.207 4.344 4.550 0.003 0.000 0.288 149 Y C 2.397 178.275 175.900 -0.038 0.000 1.136 149 Y CA 1.875 59.956 58.100 -0.031 0.000 1.147 149 Y CB -0.314 38.120 38.460 -0.044 0.000 0.987 149 Y HN 0.206 nan 8.280 nan 0.000 0.509 150 A N 0.646 123.609 122.820 0.239 0.000 1.940 150 A HA -0.160 4.161 4.320 0.002 0.000 0.219 150 A C 2.309 179.973 177.584 0.133 0.000 1.176 150 A CA 1.698 53.786 52.037 0.084 0.000 0.631 150 A CB -1.464 17.551 19.000 0.025 0.000 0.814 150 A HN 0.628 nan 8.150 nan 0.000 0.446 151 A N -1.139 121.744 122.820 0.105 0.000 2.125 151 A HA -0.110 4.211 4.320 0.002 0.000 0.219 151 A C 1.816 179.417 177.584 0.029 0.000 1.156 151 A CA 1.418 53.508 52.037 0.088 0.000 0.671 151 A CB -0.272 18.762 19.000 0.057 0.000 0.794 151 A HN 0.484 nan 8.150 nan 0.000 0.459 152 Q N -1.423 118.336 119.800 -0.067 0.000 2.403 152 Q HA 0.069 4.410 4.340 0.002 0.000 0.203 152 Q C 1.283 177.238 176.000 -0.076 0.000 0.932 152 Q CA 0.510 56.240 55.803 -0.121 0.000 0.945 152 Q CB -0.505 28.076 28.738 -0.262 0.000 1.045 152 Q HN 0.699 nan 8.270 nan 0.000 0.511 153 C N 0.193 119.505 119.300 0.020 0.000 3.038 153 C HA 0.268 4.729 4.460 0.002 0.000 0.279 153 C C 1.089 176.227 174.990 0.247 0.000 1.276 153 C CA -0.619 58.475 59.018 0.127 0.000 1.697 153 C CB -0.299 27.516 27.740 0.125 0.000 2.032 153 C HN 0.231 nan 8.230 nan 0.000 0.636 154 V N 0.120 120.158 119.914 0.208 0.000 2.850 154 V HA 0.823 4.944 4.120 0.002 0.000 0.315 154 V C 0.216 176.360 176.094 0.083 0.000 1.064 154 V CA -0.366 62.027 62.300 0.155 0.000 0.979 154 V CB 1.368 33.269 31.823 0.130 0.000 1.039 154 V HN 0.277 nan 8.190 nan 0.000 0.452 155 S N 2.637 118.371 115.700 0.057 0.000 2.671 155 S HA 0.624 5.095 4.470 0.002 0.000 0.272 155 S C -0.073 174.543 174.600 0.027 0.000 1.174 155 S CA -0.907 57.315 58.200 0.037 0.000 1.004 155 S CB 0.811 64.029 63.200 0.030 0.000 1.077 155 S HN 0.823 nan 8.310 nan 0.000 0.553 156 R N 1.636 122.148 120.500 0.019 0.000 2.407 156 R HA 0.452 4.793 4.340 0.002 0.000 0.298 156 R C -2.401 173.905 176.300 0.011 0.000 1.166 156 R CA -1.309 54.800 56.100 0.014 0.000 1.006 156 R CB 0.910 31.218 30.300 0.013 0.000 1.145 156 R HN 0.631 nan 8.270 nan 0.000 0.538 157 P HA 0.371 nan 4.420 nan 0.000 0.278 157 P C -2.753 174.551 177.300 0.008 0.000 1.258 157 P CA -1.836 61.268 63.100 0.007 0.000 0.811 157 P CB 0.285 31.987 31.700 0.004 0.000 1.063 158 P HA 0.237 nan 4.420 nan 0.000 0.271 158 P C 0.234 177.529 177.300 -0.009 0.000 1.218 158 P CA 0.203 63.303 63.100 0.000 0.000 0.780 158 P CB 0.539 32.234 31.700 -0.009 0.000 0.901 159 G N 0.543 109.337 108.800 -0.010 0.000 3.234 159 G HA2 0.730 4.691 3.960 0.002 0.000 0.159 159 G HA3 0.730 4.691 3.960 0.002 0.000 0.159 159 G C -0.731 174.153 174.900 -0.026 0.000 1.175 159 G CA -0.263 44.829 45.100 -0.014 0.000 0.900 159 G HN 0.651 nan 8.290 nan 0.000 0.621 160 S N -2.463 113.225 115.700 -0.021 0.000 2.694 160 S HA 0.759 5.230 4.470 0.002 0.000 0.273 160 S C -0.402 174.184 174.600 -0.024 0.000 1.180 160 S CA 0.067 58.251 58.200 -0.028 0.000 0.864 160 S CB 0.896 64.081 63.200 -0.025 0.000 1.198 160 S HN 1.852 nan 8.310 nan 0.000 0.499 161 A N 0.000 122.802 122.820 -0.030 0.000 2.254 161 A HA 0.000 4.321 4.320 0.002 0.000 0.244 161 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 161 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486