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 2plr_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKGVLIAFEG IDGSGKSSQA TLLKDWIELK RDVYLTEWNS SDWIHDIIKE DATA SEQUENCE AKKKDLLTPL TFSLIHATDF SDRYERYILP XLKSGFIVIS DRYIYTAYAR DATA SEQUENCE DSVRGVDIDW VKKLYSFAIK PDITFYIRVS PDIALERIKK SKRKIKPQEA DATA SEQUENCE GADIFPGLSP EEGFLKYQGL ITEVYDKLVK DENFIVIDGT KTPKEIQIQI DATA SEQUENCE RKFVGELIDN SF 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.619 176.600 0.032 0.000 0.988 2 K CA 0.000 56.304 56.287 0.029 0.000 0.838 2 K CB 0.000 32.538 32.500 0.063 0.000 1.064 3 K N 0.918 121.341 120.400 0.038 0.000 2.259 3 K HA 0.419 4.745 4.320 0.010 0.000 0.252 3 K C -0.328 176.300 176.600 0.047 0.000 0.936 3 K CA -0.592 55.717 56.287 0.037 0.000 0.810 3 K CB 1.885 34.399 32.500 0.024 0.000 1.143 3 K HN 0.249 nan 8.250 nan 0.000 0.427 4 G N 0.804 109.641 108.800 0.061 0.000 2.544 4 G HA2 0.373 4.339 3.960 0.010 0.000 0.242 4 G HA3 0.373 4.339 3.960 0.010 0.000 0.242 4 G C -0.694 174.252 174.900 0.076 0.000 1.247 4 G CA -0.279 44.873 45.100 0.088 0.000 0.840 4 G HN 0.287 nan 8.290 nan 0.000 0.578 5 V N 2.209 122.178 119.914 0.092 0.000 2.760 5 V HA 0.383 4.509 4.120 0.010 0.000 0.309 5 V C -0.757 175.383 176.094 0.077 0.000 1.077 5 V CA -0.790 61.554 62.300 0.073 0.000 0.910 5 V CB 1.790 33.657 31.823 0.073 0.000 1.008 5 V HN 0.715 nan 8.190 nan 0.000 0.424 6 L N 6.255 127.500 121.223 0.037 0.000 2.280 6 L HA 0.684 5.029 4.340 0.010 0.000 0.287 6 L C -0.735 176.099 176.870 -0.061 0.000 1.023 6 L CA 0.185 55.022 54.840 -0.005 0.000 0.819 6 L CB 0.973 43.006 42.059 -0.044 0.000 1.212 6 L HN 0.560 nan 8.230 nan 0.000 0.420 7 I N 5.387 125.937 120.570 -0.033 0.000 2.389 7 I HA 0.665 4.841 4.170 0.010 0.000 0.288 7 I C -0.082 175.979 176.117 -0.094 0.000 0.999 7 I CA -0.533 60.729 61.300 -0.064 0.000 1.129 7 I CB 1.715 39.771 38.000 0.093 0.000 1.288 7 I HN 0.768 nan 8.210 nan 0.000 0.444 8 A N 6.412 129.086 122.820 -0.243 0.000 2.340 8 A HA 0.865 5.191 4.320 0.010 0.000 0.331 8 A C -1.260 176.150 177.584 -0.290 0.000 1.140 8 A CA -0.325 51.603 52.037 -0.182 0.000 0.801 8 A CB 0.841 19.712 19.000 -0.214 0.000 1.234 8 A HN 0.544 nan 8.150 nan 0.000 0.469 9 F N 0.875 120.806 119.950 -0.031 0.000 2.507 9 F HA 0.516 5.048 4.527 0.009 0.000 0.325 9 F C 0.262 175.985 175.800 -0.128 0.000 1.116 9 F CA -0.152 57.827 58.000 -0.035 0.000 0.930 9 F CB 2.270 41.279 39.000 0.015 0.000 1.146 9 F HN 0.475 nan 8.300 nan 0.000 0.447 10 E N 1.674 121.800 120.200 -0.124 0.000 2.288 10 E HA 0.804 5.160 4.350 0.010 0.000 0.268 10 E C -0.401 176.028 176.600 -0.284 0.000 0.885 10 E CA -0.837 55.356 56.400 -0.346 0.000 0.767 10 E CB 2.412 31.574 29.700 -0.896 0.000 1.220 10 E HN 0.821 nan 8.360 nan 0.000 0.427 11 G N 0.836 109.524 108.800 -0.187 0.000 2.340 11 G HA2 0.309 4.274 3.960 0.010 0.000 0.298 11 G HA3 0.309 4.274 3.960 0.010 0.000 0.298 11 G C -0.728 174.333 174.900 0.269 0.000 1.498 11 G CA -0.780 44.367 45.100 0.079 0.000 0.847 11 G HN 0.480 nan 8.290 nan 0.000 0.594 12 I N -1.406 119.327 120.570 0.271 0.000 3.021 12 I HA 0.491 4.667 4.170 0.010 0.000 0.303 12 I C -0.511 175.699 176.117 0.156 0.000 1.044 12 I CA -0.871 60.539 61.300 0.183 0.000 1.266 12 I CB 0.716 38.770 38.000 0.089 0.000 1.447 12 I HN 0.252 nan 8.210 nan 0.000 0.593 13 D N 2.892 123.380 120.400 0.148 0.000 2.450 13 D HA 0.229 4.875 4.640 0.010 0.000 0.247 13 D C 1.065 177.545 176.300 0.301 0.000 1.162 13 D CA 1.462 55.593 54.000 0.219 0.000 0.879 13 D CB 1.188 42.155 40.800 0.278 0.000 1.163 13 D HN 1.045 nan 8.370 nan 0.000 0.472 14 G N 1.835 110.757 108.800 0.205 0.000 2.175 14 G HA2 -0.360 3.606 3.960 0.010 0.000 0.244 14 G HA3 -0.360 3.606 3.960 0.010 0.000 0.244 14 G C 1.171 176.144 174.900 0.122 0.000 0.982 14 G CA 0.633 45.834 45.100 0.168 0.000 0.641 14 G HN 0.553 nan 8.290 nan 0.000 0.527 15 S N -0.266 115.504 115.700 0.117 0.000 2.461 15 S HA 0.377 4.853 4.470 0.010 0.000 0.228 15 S C 2.348 176.970 174.600 0.035 0.000 1.005 15 S CA 1.651 59.896 58.200 0.076 0.000 0.942 15 S CB 0.060 63.311 63.200 0.085 0.000 0.776 15 S HN 2.412 nan 8.310 nan 0.000 0.514 16 G N 2.447 111.265 108.800 0.028 0.000 2.157 16 G HA2 -0.310 3.656 3.960 0.010 0.000 0.239 16 G HA3 -0.310 3.656 3.960 0.010 0.000 0.239 16 G C 0.867 175.741 174.900 -0.043 0.000 0.982 16 G CA 0.449 45.542 45.100 -0.011 0.000 0.650 16 G HN 0.649 nan 8.290 nan 0.000 0.527 17 K N 0.996 121.389 120.400 -0.013 0.000 2.209 17 K HA 0.028 4.354 4.320 0.010 0.000 0.204 17 K C 1.978 178.468 176.600 -0.184 0.000 1.048 17 K CA 2.039 58.300 56.287 -0.043 0.000 0.940 17 K CB -0.662 31.885 32.500 0.079 0.000 0.729 17 K HN 0.339 nan 8.250 nan 0.000 0.451 18 S N 1.348 116.984 115.700 -0.106 0.000 2.368 18 S HA -0.055 4.421 4.470 0.010 0.000 0.224 18 S C 2.072 176.564 174.600 -0.180 0.000 1.029 18 S CA 1.386 59.510 58.200 -0.126 0.000 0.988 18 S CB -0.173 62.999 63.200 -0.047 0.000 0.838 18 S HN 0.462 nan 8.310 nan 0.000 0.462 19 S N 1.346 116.960 115.700 -0.143 0.000 2.382 19 S HA -0.082 4.394 4.470 0.010 0.000 0.228 19 S C 2.034 176.509 174.600 -0.209 0.000 1.027 19 S CA 0.852 58.970 58.200 -0.137 0.000 0.991 19 S CB -0.281 62.864 63.200 -0.091 0.000 0.823 19 S HN 0.409 nan 8.310 nan 0.000 0.469 20 Q N 0.995 120.618 119.800 -0.294 0.000 2.119 20 Q HA 0.072 4.418 4.340 0.010 0.000 0.201 20 Q C 2.477 178.065 176.000 -0.686 0.000 0.972 20 Q CA 1.355 56.918 55.803 -0.399 0.000 0.847 20 Q CB -0.699 27.832 28.738 -0.346 0.000 0.903 20 Q HN 0.578 nan 8.270 nan 0.000 0.433 21 A N 0.395 122.630 122.820 -0.975 0.000 1.898 21 A HA -0.130 4.195 4.320 0.010 0.000 0.216 21 A C 2.338 179.731 177.584 -0.318 0.000 1.181 21 A CA 1.883 53.377 52.037 -0.905 0.000 0.620 21 A CB -0.726 17.884 19.000 -0.651 0.000 0.819 21 A HN 0.362 nan 8.150 nan 0.000 0.442 22 T N 0.497 114.911 114.554 -0.233 0.000 2.777 22 T HA -0.054 4.302 4.350 0.010 0.000 0.266 22 T C 1.810 176.472 174.700 -0.063 0.000 1.040 22 T CA 1.370 63.405 62.100 -0.109 0.000 1.141 22 T CB -0.366 68.448 68.868 -0.088 0.000 0.868 22 T HN 0.351 nan 8.240 nan 0.000 0.444 23 L N 0.405 121.573 121.223 -0.091 0.000 2.083 23 L HA -0.063 4.283 4.340 0.010 0.000 0.209 23 L C 2.426 179.317 176.870 0.036 0.000 1.083 23 L CA 0.773 55.591 54.840 -0.038 0.000 0.752 23 L CB -0.492 41.520 42.059 -0.079 0.000 0.899 23 L HN 0.229 nan 8.230 nan 0.000 0.433 24 L N 0.158 121.398 121.223 0.028 0.000 2.093 24 L HA -0.201 4.145 4.340 0.010 0.000 0.208 24 L C 2.562 179.577 176.870 0.242 0.000 1.085 24 L CA 1.731 56.684 54.840 0.187 0.000 0.755 24 L CB -0.637 41.570 42.059 0.248 0.000 0.904 24 L HN 0.128 nan 8.230 nan 0.000 0.435 25 K N -0.553 119.929 120.400 0.136 0.000 2.026 25 K HA -0.215 4.111 4.320 0.010 0.000 0.208 25 K C 1.664 178.338 176.600 0.123 0.000 1.048 25 K CA 1.875 58.234 56.287 0.122 0.000 0.929 25 K CB -0.273 32.264 32.500 0.062 0.000 0.713 25 K HN 0.361 nan 8.250 nan 0.000 0.439 26 D N -0.192 120.277 120.400 0.114 0.000 2.149 26 D HA -0.194 4.452 4.640 0.010 0.000 0.198 26 D C 1.497 177.900 176.300 0.172 0.000 0.990 26 D CA 1.039 55.106 54.000 0.113 0.000 0.839 26 D CB -0.300 40.554 40.800 0.090 0.000 0.948 26 D HN 0.430 nan 8.370 nan 0.000 0.460 27 W N 1.209 122.519 121.300 0.016 0.000 2.441 27 W HA 0.070 4.736 4.660 0.009 0.000 0.302 27 W C 2.095 178.633 176.519 0.032 0.000 1.191 27 W CA 0.609 57.967 57.345 0.020 0.000 1.327 27 W CB -0.457 29.015 29.460 0.020 0.000 1.128 27 W HN -0.173 nan 8.180 nan 0.000 0.522 28 I N 1.472 122.054 120.570 0.019 0.000 2.286 28 I HA -0.310 3.866 4.170 0.010 0.000 0.248 28 I C 2.360 178.385 176.117 -0.153 0.000 1.115 28 I CA 2.093 63.276 61.300 -0.194 0.000 1.392 28 I CB -0.883 37.130 38.000 0.022 0.000 1.065 28 I HN 0.186 nan 8.210 nan 0.000 0.418 29 E N 1.706 121.881 120.200 -0.041 0.000 2.401 29 E HA -0.182 4.174 4.350 0.010 0.000 0.199 29 E C 1.985 178.548 176.600 -0.063 0.000 1.023 29 E CA 0.839 57.224 56.400 -0.026 0.000 0.859 29 E CB -0.323 29.395 29.700 0.030 0.000 0.780 29 E HN 0.551 nan 8.360 nan 0.000 0.523 30 L N -0.027 121.131 121.223 -0.109 0.000 2.376 30 L HA 0.011 4.357 4.340 0.010 0.000 0.219 30 L C 2.169 178.957 176.870 -0.136 0.000 1.133 30 L CA 1.016 55.792 54.840 -0.107 0.000 0.816 30 L CB -0.047 41.943 42.059 -0.115 0.000 0.933 30 L HN 0.085 nan 8.230 nan 0.000 0.449 31 K N -1.393 118.896 120.400 -0.185 0.000 2.504 31 K HA 0.266 4.592 4.320 0.010 0.000 0.203 31 K C 0.335 176.849 176.600 -0.142 0.000 1.350 31 K CA -0.037 56.148 56.287 -0.170 0.000 0.953 31 K CB 1.086 33.448 32.500 -0.229 0.000 1.243 31 K HN 0.072 nan 8.250 nan 0.000 0.534 32 R N 0.863 121.276 120.500 -0.145 0.000 2.867 32 R HA 0.252 4.598 4.340 0.010 0.000 0.268 32 R C -1.374 174.849 176.300 -0.127 0.000 1.014 32 R CA -0.881 55.140 56.100 -0.132 0.000 0.946 32 R CB 1.380 31.608 30.300 -0.119 0.000 1.208 32 R HN -0.016 nan 8.270 nan 0.000 0.477 33 D N 1.545 121.811 120.400 -0.223 0.000 2.383 33 D HA 0.182 4.828 4.640 0.010 0.000 0.252 33 D C -0.691 175.551 176.300 -0.097 0.000 1.166 33 D CA 0.365 54.165 54.000 -0.333 0.000 0.879 33 D CB 1.715 41.906 40.800 -1.014 0.000 1.164 33 D HN 0.020 nan 8.370 nan 0.000 0.462 34 V N 3.697 123.734 119.914 0.205 0.000 2.971 34 V HA 0.461 4.587 4.120 0.010 0.000 0.309 34 V C -1.992 174.394 176.094 0.486 0.000 1.130 34 V CA -0.825 61.686 62.300 0.352 0.000 0.964 34 V CB 2.368 34.302 31.823 0.186 0.000 1.029 34 V HN 0.548 nan 8.190 nan 0.000 0.427 35 Y N 6.019 126.483 120.300 0.274 0.000 2.361 35 Y HA 0.744 5.299 4.550 0.009 0.000 0.337 35 Y C -1.176 174.788 175.900 0.107 0.000 0.965 35 Y CA -0.943 57.234 58.100 0.128 0.000 1.091 35 Y CB 1.971 40.421 38.460 -0.017 0.000 1.182 35 Y HN 0.738 nan 8.280 nan 0.000 0.450 36 L N 6.620 127.577 121.223 -0.445 0.000 2.287 36 L HA 0.644 4.990 4.340 0.010 0.000 0.287 36 L C -0.594 175.902 176.870 -0.622 0.000 1.022 36 L CA 0.183 54.800 54.840 -0.372 0.000 0.814 36 L CB 1.593 43.558 42.059 -0.156 0.000 1.217 36 L HN 0.746 nan 8.230 nan 0.000 0.420 37 T N 3.219 117.539 114.554 -0.391 0.000 2.887 37 T HA 0.654 5.010 4.350 0.010 0.000 0.292 37 T C -1.136 173.551 174.700 -0.023 0.000 1.087 37 T CA -0.499 61.453 62.100 -0.248 0.000 1.009 37 T CB 1.203 69.995 68.868 -0.128 0.000 1.203 37 T HN 0.734 nan 8.240 nan 0.000 0.518 38 E N 1.245 121.466 120.200 0.034 0.000 2.266 38 E HA 0.207 4.563 4.350 0.010 0.000 0.268 38 E C 0.088 176.791 176.600 0.171 0.000 0.879 38 E CA -0.908 55.555 56.400 0.106 0.000 0.762 38 E CB 1.567 31.299 29.700 0.054 0.000 1.199 38 E HN 0.719 nan 8.360 nan 0.000 0.422 39 W N 3.774 125.100 121.300 0.043 0.000 2.338 39 W HA -0.182 4.481 4.660 0.005 0.000 0.304 39 W C 0.723 177.232 176.519 -0.016 0.000 1.212 39 W CA 1.341 58.692 57.345 0.010 0.000 1.264 39 W CB 0.117 29.546 29.460 -0.052 0.000 1.142 39 W HN 0.577 nan 8.180 nan 0.000 0.512 40 N N 0.596 119.350 118.700 0.089 0.000 2.443 40 N HA -0.105 4.641 4.740 0.010 0.000 0.184 40 N C 0.679 176.114 175.510 -0.125 0.000 1.037 40 N CA 0.988 54.018 53.050 -0.034 0.000 0.896 40 N CB -0.574 37.937 38.487 0.041 0.000 0.959 40 N HN -0.151 nan 8.380 nan 0.000 0.442 41 S N 1.210 116.852 115.700 -0.097 0.000 4.175 41 S HA 0.074 4.549 4.470 0.010 0.000 0.193 41 S C 0.407 174.921 174.600 -0.144 0.000 1.373 41 S CA -0.484 57.660 58.200 -0.092 0.000 0.908 41 S CB -0.534 62.644 63.200 -0.037 0.000 1.547 41 S HN 0.294 nan 8.310 nan 0.000 0.440 42 S N 1.245 116.785 115.700 -0.265 0.000 2.576 42 S HA 0.239 4.714 4.470 0.010 0.000 0.272 42 S C 0.080 174.591 174.600 -0.148 0.000 1.352 42 S CA -0.519 57.476 58.200 -0.341 0.000 1.021 42 S CB 0.807 63.494 63.200 -0.855 0.000 0.887 42 S HN 0.481 nan 8.310 nan 0.000 0.542 43 D N -0.247 120.124 120.400 -0.048 0.000 2.535 43 D HA 0.315 4.961 4.640 0.010 0.000 0.240 43 D C 1.518 177.912 176.300 0.156 0.000 1.200 43 D CA -0.567 53.495 54.000 0.103 0.000 1.088 43 D CB 0.154 41.073 40.800 0.198 0.000 1.197 43 D HN 0.785 nan 8.370 nan 0.000 0.620 44 W N 0.701 122.064 121.300 0.104 0.000 2.388 44 W HA -0.002 4.666 4.660 0.014 0.000 0.294 44 W C 1.651 178.234 176.519 0.107 0.000 1.212 44 W CA 0.446 57.851 57.345 0.099 0.000 1.271 44 W CB -1.235 28.268 29.460 0.072 0.000 1.126 44 W HN 0.134 nan 8.180 nan 0.000 0.535 45 I N 1.150 121.257 120.570 -0.772 0.000 2.226 45 I HA -0.328 3.847 4.170 0.010 0.000 0.245 45 I C 2.842 178.863 176.117 -0.161 0.000 1.100 45 I CA 2.334 63.261 61.300 -0.623 0.000 1.374 45 I CB -1.018 36.495 38.000 -0.812 0.000 1.057 45 I HN 0.046 nan 8.210 nan 0.000 0.413 46 H N 1.326 120.301 119.070 -0.158 0.000 2.319 46 H HA -0.248 4.314 4.556 0.010 0.000 0.297 46 H C 1.787 177.135 175.328 0.032 0.000 1.097 46 H CA 2.408 58.452 56.048 -0.008 0.000 1.285 46 H CB -0.014 29.766 29.762 0.030 0.000 1.368 46 H HN 0.249 nan 8.280 nan 0.000 0.495 47 D N 0.193 120.725 120.400 0.220 0.000 2.117 47 D HA -0.117 4.529 4.640 0.010 0.000 0.198 47 D C 2.425 178.768 176.300 0.071 0.000 0.982 47 D CA 1.315 55.414 54.000 0.165 0.000 0.828 47 D CB -0.183 40.752 40.800 0.225 0.000 0.967 47 D HN 0.513 nan 8.370 nan 0.000 0.464 48 I N 0.677 121.295 120.570 0.081 0.000 2.179 48 I HA -0.218 3.958 4.170 0.010 0.000 0.242 48 I C 2.336 178.454 176.117 0.001 0.000 1.088 48 I CA 0.821 62.161 61.300 0.066 0.000 1.357 48 I CB -0.127 37.940 38.000 0.112 0.000 1.051 48 I HN -0.039 nan 8.210 nan 0.000 0.409 49 I N 0.540 121.082 120.570 -0.047 0.000 2.202 49 I HA -0.265 3.911 4.170 0.010 0.000 0.242 49 I C 2.451 178.506 176.117 -0.104 0.000 1.091 49 I CA 1.417 62.668 61.300 -0.083 0.000 1.368 49 I CB -0.436 37.496 38.000 -0.113 0.000 1.058 49 I HN 0.143 nan 8.210 nan 0.000 0.410 50 K N 0.560 120.879 120.400 -0.136 0.000 2.097 50 K HA -0.227 4.099 4.320 0.010 0.000 0.205 50 K C 2.062 178.632 176.600 -0.050 0.000 1.050 50 K CA 1.447 57.662 56.287 -0.120 0.000 0.938 50 K CB -0.129 32.271 32.500 -0.167 0.000 0.718 50 K HN 0.353 nan 8.250 nan 0.000 0.442 51 E N 0.871 121.057 120.200 -0.023 0.000 2.072 51 E HA -0.138 4.218 4.350 0.010 0.000 0.190 51 E C 1.927 178.524 176.600 -0.005 0.000 0.982 51 E CA 0.880 57.282 56.400 0.005 0.000 0.803 51 E CB -0.019 29.698 29.700 0.028 0.000 0.755 51 E HN 0.272 nan 8.360 nan 0.000 0.453 52 A N 1.133 123.945 122.820 -0.014 0.000 1.978 52 A HA -0.161 4.165 4.320 0.010 0.000 0.220 52 A C 1.770 179.335 177.584 -0.031 0.000 1.170 52 A CA 1.516 53.543 52.037 -0.017 0.000 0.636 52 A CB -0.214 18.775 19.000 -0.020 0.000 0.810 52 A HN 0.143 nan 8.150 nan 0.000 0.448 53 K N -0.336 120.033 120.400 -0.052 0.000 2.498 53 K HA 0.066 4.392 4.320 0.010 0.000 0.207 53 K C 1.184 177.754 176.600 -0.049 0.000 1.033 53 K CA 0.342 56.589 56.287 -0.066 0.000 1.138 53 K CB 0.344 32.775 32.500 -0.115 0.000 0.860 53 K HN 0.686 nan 8.250 nan 0.000 0.490 54 K N 0.923 121.309 120.400 -0.023 0.000 2.211 54 K HA -0.149 4.177 4.320 0.010 0.000 0.204 54 K C 1.174 177.775 176.600 0.002 0.000 1.047 54 K CA 1.285 57.572 56.287 -0.000 0.000 0.935 54 K CB 0.019 32.526 32.500 0.012 0.000 0.728 54 K HN -0.007 nan 8.250 nan 0.000 0.452 55 K N 0.724 121.119 120.400 -0.007 0.000 2.393 55 K HA 0.075 4.400 4.320 0.010 0.000 0.193 55 K C -0.390 176.204 176.600 -0.011 0.000 1.026 55 K CA 0.134 56.418 56.287 -0.004 0.000 1.064 55 K CB 0.321 32.818 32.500 -0.005 0.000 0.833 55 K HN 0.259 nan 8.250 nan 0.000 0.521 56 D N 1.094 121.480 120.400 -0.024 0.000 2.181 56 D HA 0.118 4.763 4.640 0.010 0.000 0.248 56 D C -0.753 175.528 176.300 -0.032 0.000 1.020 56 D CA -0.601 53.378 54.000 -0.034 0.000 0.891 56 D CB 1.938 42.704 40.800 -0.056 0.000 1.187 56 D HN -0.142 nan 8.370 nan 0.000 0.443 57 L N 2.433 123.642 121.223 -0.024 0.000 2.283 57 L HA 0.255 4.600 4.340 0.010 0.000 0.287 57 L C -0.775 176.073 176.870 -0.036 0.000 1.073 57 L CA -0.168 54.670 54.840 -0.002 0.000 0.822 57 L CB 0.033 42.097 42.059 0.008 0.000 1.186 57 L HN 0.212 nan 8.230 nan 0.000 0.436 58 L N 3.993 125.177 121.223 -0.064 0.000 2.375 58 L HA 0.480 4.826 4.340 0.010 0.000 0.271 58 L C 0.861 177.715 176.870 -0.026 0.000 1.107 58 L CA -0.640 54.073 54.840 -0.211 0.000 0.806 58 L CB 1.245 42.853 42.059 -0.751 0.000 1.146 58 L HN 0.682 nan 8.230 nan 0.000 0.447 59 T N -1.554 112.963 114.554 -0.060 0.000 2.874 59 T HA 0.289 4.645 4.350 0.010 0.000 0.281 59 T C -1.983 172.805 174.700 0.148 0.000 0.994 59 T CA -1.801 60.322 62.100 0.037 0.000 1.015 59 T CB 1.527 70.378 68.868 -0.028 0.000 1.028 59 T HN 0.311 nan 8.240 nan 0.000 0.523 60 P HA -0.062 nan 4.420 nan 0.000 0.216 60 P C 1.675 179.051 177.300 0.127 0.000 1.150 60 P CA 0.352 63.555 63.100 0.172 0.000 0.837 60 P CB -0.049 31.696 31.700 0.075 0.000 0.786 61 L N -0.806 120.427 121.223 0.016 0.000 2.017 61 L HA -0.139 4.207 4.340 0.010 0.000 0.208 61 L C 1.978 178.845 176.870 -0.006 0.000 1.073 61 L CA 2.243 57.053 54.840 -0.051 0.000 0.745 61 L CB -1.641 40.311 42.059 -0.179 0.000 0.894 61 L HN -0.061 nan 8.230 nan 0.000 0.432 62 T N -0.629 113.889 114.554 -0.059 0.000 2.821 62 T HA -0.131 4.225 4.350 0.010 0.000 0.267 62 T C 1.643 176.244 174.700 -0.166 0.000 1.046 62 T CA 1.646 63.667 62.100 -0.131 0.000 1.139 62 T CB -0.435 68.294 68.868 -0.232 0.000 0.871 62 T HN 0.225 nan 8.240 nan 0.000 0.454 63 F N 1.417 121.293 119.950 -0.124 0.000 2.134 63 F HA -0.078 4.455 4.527 0.011 0.000 0.299 63 F C 2.898 178.480 175.800 -0.363 0.000 1.097 63 F CA 0.992 58.820 58.000 -0.287 0.000 1.264 63 F CB -0.840 38.046 39.000 -0.190 0.000 1.001 63 F HN 0.103 nan 8.300 nan 0.000 0.479 64 S N 0.103 115.883 115.700 0.133 0.000 2.370 64 S HA -0.185 4.290 4.470 0.010 0.000 0.226 64 S C 2.127 176.866 174.600 0.233 0.000 1.033 64 S CA 1.352 59.705 58.200 0.255 0.000 1.011 64 S CB -0.442 62.977 63.200 0.365 0.000 0.852 64 S HN 0.334 nan 8.310 nan 0.000 0.457 65 L N 0.624 121.946 121.223 0.164 0.000 2.109 65 L HA 0.034 4.380 4.340 0.010 0.000 0.207 65 L C 2.337 179.240 176.870 0.055 0.000 1.086 65 L CA 0.880 55.794 54.840 0.124 0.000 0.760 65 L CB -0.409 41.719 42.059 0.116 0.000 0.910 65 L HN 0.350 nan 8.230 nan 0.000 0.437 66 I N -0.873 119.685 120.570 -0.019 0.000 2.179 66 I HA -0.315 3.861 4.170 0.010 0.000 0.242 66 I C 2.636 178.857 176.117 0.173 0.000 1.088 66 I CA 1.093 62.387 61.300 -0.009 0.000 1.357 66 I CB -0.488 37.450 38.000 -0.103 0.000 1.051 66 I HN 0.330 nan 8.210 nan 0.000 0.409 67 H N 0.696 119.909 119.070 0.239 0.000 2.353 67 H HA -0.026 4.538 4.556 0.014 0.000 0.300 67 H C 2.336 177.845 175.328 0.300 0.000 1.090 67 H CA 1.344 57.562 56.048 0.284 0.000 1.327 67 H CB -0.650 29.340 29.762 0.381 0.000 1.383 67 H HN 0.342 nan 8.280 nan 0.000 0.508 68 A N 0.401 123.459 122.820 0.396 0.000 1.930 68 A HA -0.152 4.174 4.320 0.010 0.000 0.217 68 A C 2.559 180.248 177.584 0.176 0.000 1.175 68 A CA 1.999 54.180 52.037 0.241 0.000 0.627 68 A CB -0.845 18.061 19.000 -0.155 0.000 0.815 68 A HN 0.431 nan 8.150 nan 0.000 0.443 69 T N -0.267 114.331 114.554 0.074 0.000 2.708 69 T HA -0.153 4.203 4.350 0.010 0.000 0.266 69 T C 1.700 176.376 174.700 -0.039 0.000 1.037 69 T CA 1.737 63.817 62.100 -0.034 0.000 1.146 69 T CB -0.433 68.397 68.868 -0.063 0.000 0.865 69 T HN 0.655 nan 8.240 nan 0.000 0.435 70 D N 0.177 120.590 120.400 0.022 0.000 2.117 70 D HA -0.106 4.540 4.640 0.010 0.000 0.197 70 D C 1.732 178.054 176.300 0.037 0.000 0.987 70 D CA 0.763 54.746 54.000 -0.029 0.000 0.829 70 D CB -0.267 40.569 40.800 0.059 0.000 0.961 70 D HN 0.285 nan 8.370 nan 0.000 0.460 71 F N 0.910 120.867 119.950 0.011 0.000 2.186 71 F HA -0.126 4.405 4.527 0.006 0.000 0.299 71 F C 2.485 178.417 175.800 0.218 0.000 1.090 71 F CA 1.720 59.764 58.000 0.074 0.000 1.307 71 F CB -0.717 38.374 39.000 0.153 0.000 1.019 71 F HN 0.051 nan 8.300 nan 0.000 0.489 72 S N -0.874 114.846 115.700 0.033 0.000 2.400 72 S HA -0.272 4.204 4.470 0.010 0.000 0.232 72 S C 1.860 176.369 174.600 -0.151 0.000 1.025 72 S CA 1.648 59.723 58.200 -0.209 0.000 0.993 72 S CB -0.901 61.987 63.200 -0.520 0.000 0.808 72 S HN 0.588 nan 8.310 nan 0.000 0.478 73 D N 0.993 121.317 120.400 -0.127 0.000 2.103 73 D HA 0.010 4.656 4.640 0.010 0.000 0.199 73 D C 2.358 178.630 176.300 -0.047 0.000 0.978 73 D CA 0.856 54.808 54.000 -0.079 0.000 0.829 73 D CB -0.047 40.693 40.800 -0.099 0.000 0.981 73 D HN 0.378 nan 8.370 nan 0.000 0.464 74 R N -0.990 119.495 120.500 -0.025 0.000 2.105 74 R HA -0.170 4.175 4.340 0.010 0.000 0.239 74 R C 2.125 178.441 176.300 0.027 0.000 1.135 74 R CA 1.236 57.396 56.100 0.100 0.000 0.967 74 R CB -0.490 29.899 30.300 0.149 0.000 0.861 74 R HN 0.341 nan 8.270 nan 0.000 0.442 75 Y N 1.936 122.029 120.300 -0.344 0.000 2.145 75 Y HA -0.202 4.355 4.550 0.012 0.000 0.286 75 Y C 2.078 177.923 175.900 -0.092 0.000 1.145 75 Y CA 1.587 59.520 58.100 -0.279 0.000 1.148 75 Y CB 0.078 38.298 38.460 -0.399 0.000 0.981 75 Y HN -0.012 nan 8.280 nan 0.000 0.507 76 E N -0.245 119.904 120.200 -0.085 0.000 2.158 76 E HA -0.146 4.210 4.350 0.010 0.000 0.191 76 E C 2.273 178.758 176.600 -0.191 0.000 0.982 76 E CA 0.720 57.031 56.400 -0.148 0.000 0.823 76 E CB -0.207 29.455 29.700 -0.064 0.000 0.766 76 E HN 0.477 nan 8.360 nan 0.000 0.468 77 R N -0.547 119.815 120.500 -0.230 0.000 2.075 77 R HA -0.080 4.266 4.340 0.010 0.000 0.226 77 R C 1.288 177.256 176.300 -0.553 0.000 1.114 77 R CA 1.136 56.975 56.100 -0.436 0.000 0.972 77 R CB 0.218 30.155 30.300 -0.604 0.000 0.869 77 R HN 0.114 nan 8.270 nan 0.000 0.437 78 Y N -0.992 119.257 120.300 -0.085 0.000 2.697 78 Y HA 0.225 4.781 4.550 0.009 0.000 0.268 78 Y C 1.893 177.706 175.900 -0.145 0.000 1.092 78 Y CA -0.181 57.840 58.100 -0.132 0.000 1.304 78 Y CB -0.256 38.161 38.460 -0.071 0.000 1.446 78 Y HN -0.157 nan 8.280 nan 0.000 0.491 79 I N -0.124 120.518 120.570 0.120 0.000 2.099 79 I HA -0.293 3.883 4.170 0.010 0.000 0.239 79 I C 2.239 178.305 176.117 -0.085 0.000 1.066 79 I CA 1.515 62.866 61.300 0.086 0.000 1.324 79 I CB -0.471 37.669 38.000 0.233 0.000 1.037 79 I HN 0.181 nan 8.210 nan 0.000 0.401 80 L N 1.125 122.145 121.223 -0.339 0.000 2.046 80 L HA 0.023 4.369 4.340 0.010 0.000 0.208 80 L C -1.286 175.488 176.870 -0.161 0.000 1.077 80 L CA 1.672 56.299 54.840 -0.355 0.000 0.747 80 L CB -1.502 40.187 42.059 -0.617 0.000 0.896 80 L HN 0.055 nan 8.230 nan 0.000 0.432 84 K N 0.628 121.061 120.400 0.056 0.000 2.209 84 K HA 0.025 4.351 4.320 0.010 0.000 0.204 84 K C 1.547 178.188 176.600 0.069 0.000 1.048 84 K CA 1.506 57.822 56.287 0.047 0.000 0.940 84 K CB -0.017 32.493 32.500 0.017 0.000 0.729 84 K HN 0.126 nan 8.250 nan 0.000 0.451 85 S N -0.461 115.306 115.700 0.113 0.000 2.603 85 S HA 0.078 4.554 4.470 0.010 0.000 0.220 85 S C 1.109 175.794 174.600 0.143 0.000 0.967 85 S CA 0.629 58.917 58.200 0.147 0.000 0.920 85 S CB 0.601 63.941 63.200 0.233 0.000 0.773 85 S HN 0.607 nan 8.310 nan 0.000 0.529 86 G N 0.751 109.631 108.800 0.133 0.000 2.159 86 G HA2 -0.238 3.728 3.960 0.010 0.000 0.227 86 G HA3 -0.238 3.728 3.960 0.010 0.000 0.227 86 G C 0.028 174.965 174.900 0.061 0.000 0.986 86 G CA -0.559 44.582 45.100 0.069 0.000 0.651 86 G HN 0.429 nan 8.290 nan 0.000 0.523 87 F N 0.534 120.507 119.950 0.038 0.000 2.450 87 F HA 0.576 5.109 4.527 0.010 0.000 0.339 87 F C 1.336 177.181 175.800 0.073 0.000 1.146 87 F CA -0.122 57.912 58.000 0.058 0.000 1.267 87 F CB 0.629 39.670 39.000 0.069 0.000 1.178 87 F HN -0.031 nan 8.300 nan 0.000 0.585 88 I N 3.404 124.140 120.570 0.277 0.000 2.331 88 I HA 0.246 4.422 4.170 0.010 0.000 0.292 88 I C -0.907 175.377 176.117 0.278 0.000 0.998 88 I CA -0.612 60.815 61.300 0.211 0.000 1.267 88 I CB 1.165 39.252 38.000 0.145 0.000 1.386 88 I HN 0.094 nan 8.210 nan 0.000 0.476 89 V N 7.946 127.997 119.914 0.228 0.000 2.417 89 V HA 0.438 4.563 4.120 0.010 0.000 0.291 89 V C 0.059 176.247 176.094 0.157 0.000 1.024 89 V CA -0.483 61.953 62.300 0.227 0.000 0.861 89 V CB 1.820 33.783 31.823 0.232 0.000 0.985 89 V HN 0.465 nan 8.190 nan 0.000 0.436 90 I N 3.532 124.187 120.570 0.141 0.000 2.378 90 I HA 0.406 4.582 4.170 0.010 0.000 0.291 90 I C 0.104 176.294 176.117 0.122 0.000 0.992 90 I CA -0.071 61.326 61.300 0.163 0.000 1.154 90 I CB 1.887 40.008 38.000 0.202 0.000 1.315 90 I HN 0.561 nan 8.210 nan 0.000 0.448 91 S N 4.378 120.169 115.700 0.152 0.000 2.474 91 S HA 0.182 4.658 4.470 0.010 0.000 0.321 91 S C -0.565 174.173 174.600 0.230 0.000 1.080 91 S CA -0.663 57.641 58.200 0.173 0.000 1.106 91 S CB 0.600 63.907 63.200 0.178 0.000 0.984 91 S HN 0.584 nan 8.310 nan 0.000 0.464 92 D N 4.994 125.502 120.400 0.180 0.000 2.435 92 D HA 0.241 4.887 4.640 0.010 0.000 0.230 92 D C -0.243 176.173 176.300 0.194 0.000 1.215 92 D CA 0.388 54.481 54.000 0.155 0.000 0.947 92 D CB -0.400 40.431 40.800 0.050 0.000 1.048 92 D HN 0.633 nan 8.370 nan 0.000 0.512 93 R N 1.606 122.220 120.500 0.191 0.000 1.002 93 R HA -0.197 4.149 4.340 0.010 0.000 0.430 93 R C -1.389 175.010 176.300 0.165 0.000 1.355 93 R CA 0.040 56.216 56.100 0.128 0.000 1.047 93 R CB -1.419 28.973 30.300 0.154 0.000 3.187 93 R HN 0.633 nan 8.270 nan 0.000 0.514 94 Y N 2.222 122.337 120.300 -0.309 0.000 3.224 94 Y HA 0.463 5.021 4.550 0.013 0.000 0.301 94 Y C 1.935 176.955 175.900 -1.466 0.000 1.663 94 Y CA -0.411 57.377 58.100 -0.521 0.000 0.995 94 Y CB 0.670 38.916 38.460 -0.356 0.000 1.381 94 Y HN 0.589 nan 8.280 nan 0.000 0.643 95 I N -0.816 118.459 120.570 -2.158 0.000 2.530 95 I HA -0.271 3.905 4.170 0.010 0.000 0.257 95 I C 0.988 175.987 176.117 -1.863 0.000 1.179 95 I CA 1.535 61.419 61.300 -2.360 0.000 1.440 95 I CB -0.651 36.110 38.000 -2.066 0.000 1.087 95 I HN 0.600 nan 8.210 nan 0.000 0.440 96 Y N 1.810 121.413 120.300 -1.160 0.000 2.352 96 Y HA -0.139 4.417 4.550 0.010 0.000 0.292 96 Y C 2.819 178.402 175.900 -0.528 0.000 1.136 96 Y CA 1.389 58.975 58.100 -0.857 0.000 1.227 96 Y CB -0.680 37.612 38.460 -0.279 0.000 0.991 96 Y HN 0.166 nan 8.280 nan 0.000 0.545 97 T N -0.233 113.988 114.554 -0.555 0.000 2.821 97 T HA -0.157 4.199 4.350 0.010 0.000 0.267 97 T C 2.189 176.638 174.700 -0.419 0.000 1.046 97 T CA 1.120 62.957 62.100 -0.438 0.000 1.139 97 T CB -0.363 68.197 68.868 -0.515 0.000 0.871 97 T HN 0.486 nan 8.240 nan 0.000 0.454 98 A N 0.152 122.579 122.820 -0.655 0.000 1.930 98 A HA -0.015 4.311 4.320 0.010 0.000 0.217 98 A C 1.978 179.581 177.584 0.032 0.000 1.175 98 A CA 1.050 52.975 52.037 -0.187 0.000 0.627 98 A CB -0.976 17.888 19.000 -0.227 0.000 0.815 98 A HN 0.657 nan 8.150 nan 0.000 0.443 99 Y N -0.218 119.923 120.300 -0.264 0.000 2.114 99 Y HA -0.287 4.271 4.550 0.014 0.000 0.282 99 Y C 3.016 178.860 175.900 -0.092 0.000 1.165 99 Y CA 0.618 58.650 58.100 -0.113 0.000 1.148 99 Y CB -0.216 38.198 38.460 -0.077 0.000 0.972 99 Y HN 0.418 nan 8.280 nan 0.000 0.504 100 A N 0.534 123.352 122.820 -0.003 0.000 1.855 100 A HA -0.180 4.146 4.320 0.010 0.000 0.215 100 A C 2.117 179.658 177.584 -0.072 0.000 1.191 100 A CA 1.508 53.458 52.037 -0.145 0.000 0.613 100 A CB -0.641 18.095 19.000 -0.440 0.000 0.829 100 A HN 0.363 nan 8.150 nan 0.000 0.442 101 R N -0.300 120.186 120.500 -0.022 0.000 2.105 101 R HA -0.129 4.216 4.340 0.010 0.000 0.239 101 R C 1.541 177.919 176.300 0.129 0.000 1.135 101 R CA 1.583 57.739 56.100 0.093 0.000 0.967 101 R CB -0.357 30.035 30.300 0.152 0.000 0.861 101 R HN 0.505 nan 8.270 nan 0.000 0.442 102 D N -0.273 120.215 120.400 0.148 0.000 2.120 102 D HA -0.098 4.548 4.640 0.010 0.000 0.202 102 D C 2.049 178.416 176.300 0.111 0.000 0.972 102 D CA 1.722 55.822 54.000 0.168 0.000 0.837 102 D CB -0.307 40.641 40.800 0.246 0.000 0.989 102 D HN 0.182 nan 8.370 nan 0.000 0.469 103 S N 0.193 115.942 115.700 0.082 0.000 2.402 103 S HA -0.080 4.396 4.470 0.010 0.000 0.229 103 S C 2.122 176.740 174.600 0.030 0.000 1.021 103 S CA 0.550 58.778 58.200 0.046 0.000 0.974 103 S CB -0.565 62.648 63.200 0.021 0.000 0.800 103 S HN 0.060 nan 8.310 nan 0.000 0.484 104 V N 1.748 121.681 119.914 0.031 0.000 2.759 104 V HA 0.048 4.174 4.120 0.010 0.000 0.256 104 V C 2.146 178.271 176.094 0.052 0.000 1.080 104 V CA 1.402 63.727 62.300 0.042 0.000 1.101 104 V CB -0.768 31.086 31.823 0.052 0.000 0.698 104 V HN 0.481 nan 8.190 nan 0.000 0.477 105 R N -0.284 120.245 120.500 0.049 0.000 2.515 105 R HA 0.337 4.682 4.340 0.010 0.000 0.294 105 R C 1.518 177.826 176.300 0.012 0.000 1.021 105 R CA 0.593 56.706 56.100 0.022 0.000 1.081 105 R CB 0.341 30.658 30.300 0.029 0.000 1.263 105 R HN 0.496 nan 8.270 nan 0.000 0.557 106 G N 0.413 109.220 108.800 0.012 0.000 2.199 106 G HA2 -0.274 3.692 3.960 0.010 0.000 0.254 106 G HA3 -0.274 3.692 3.960 0.010 0.000 0.254 106 G C 0.302 175.195 174.900 -0.012 0.000 0.982 106 G CA 0.050 45.148 45.100 -0.004 0.000 0.632 106 G HN 0.174 nan 8.290 nan 0.000 0.529 107 V N 2.143 122.064 119.914 0.012 0.000 2.572 107 V HA 0.249 4.375 4.120 0.010 0.000 0.291 107 V C 0.966 177.084 176.094 0.040 0.000 1.039 107 V CA -0.382 61.922 62.300 0.006 0.000 1.055 107 V CB 1.521 33.398 31.823 0.090 0.000 0.969 107 V HN 0.428 nan 8.190 nan 0.000 0.482 108 D N 3.119 123.528 120.400 0.015 0.000 2.487 108 D HA -0.071 4.574 4.640 0.010 0.000 0.243 108 D C 0.999 177.366 176.300 0.113 0.000 1.154 108 D CA -0.231 53.803 54.000 0.055 0.000 0.876 108 D CB 0.966 41.795 40.800 0.048 0.000 1.161 108 D HN 0.501 nan 8.370 nan 0.000 0.478 109 I N 4.429 125.021 120.570 0.036 0.000 2.208 109 I HA -0.266 3.910 4.170 0.010 0.000 0.245 109 I C 1.563 177.637 176.117 -0.072 0.000 1.097 109 I CA 1.504 62.783 61.300 -0.034 0.000 1.363 109 I CB -0.104 37.861 38.000 -0.059 0.000 1.051 109 I HN 0.426 nan 8.210 nan 0.000 0.413 110 D N -0.808 119.586 120.400 -0.009 0.000 2.144 110 D HA -0.249 4.397 4.640 0.010 0.000 0.200 110 D C 1.793 178.107 176.300 0.024 0.000 0.978 110 D CA 1.279 55.269 54.000 -0.017 0.000 0.833 110 D CB -0.489 40.320 40.800 0.015 0.000 0.961 110 D HN 0.582 nan 8.370 nan 0.000 0.470 111 W N 1.661 122.916 121.300 -0.076 0.000 2.381 111 W HA -0.181 4.469 4.660 -0.017 0.000 0.301 111 W C 2.062 178.550 176.519 -0.052 0.000 1.205 111 W CA 1.029 58.344 57.345 -0.050 0.000 1.285 111 W CB -0.222 29.219 29.460 -0.032 0.000 1.133 111 W HN -0.261 nan 8.180 nan 0.000 0.521 112 V N 1.227 121.208 119.914 0.111 0.000 2.427 112 V HA -0.289 3.837 4.120 0.010 0.000 0.248 112 V C 2.215 178.184 176.094 -0.208 0.000 1.051 112 V CA 2.194 64.474 62.300 -0.034 0.000 1.048 112 V CB -0.867 31.015 31.823 0.098 0.000 0.666 112 V HN 0.147 nan 8.190 nan 0.000 0.456 113 K N 0.280 120.458 120.400 -0.370 0.000 2.057 113 K HA -0.212 4.114 4.320 0.010 0.000 0.206 113 K C 2.255 178.755 176.600 -0.167 0.000 1.050 113 K CA 1.449 57.513 56.287 -0.372 0.000 0.935 113 K CB -0.183 32.110 32.500 -0.346 0.000 0.715 113 K HN 0.220 nan 8.250 nan 0.000 0.439 114 K N 1.585 121.859 120.400 -0.210 0.000 2.097 114 K HA -0.120 4.206 4.320 0.010 0.000 0.205 114 K C 1.913 178.357 176.600 -0.261 0.000 1.050 114 K CA 0.832 56.998 56.287 -0.201 0.000 0.938 114 K CB -0.374 31.999 32.500 -0.211 0.000 0.718 114 K HN 0.023 nan 8.250 nan 0.000 0.442 115 L N -0.116 120.834 121.223 -0.454 0.000 2.042 115 L HA -0.137 4.209 4.340 0.010 0.000 0.210 115 L C 1.375 178.076 176.870 -0.282 0.000 1.076 115 L CA 1.832 56.368 54.840 -0.507 0.000 0.749 115 L CB -0.526 41.038 42.059 -0.825 0.000 0.893 115 L HN 0.269 nan 8.230 nan 0.000 0.432 116 Y N -0.542 119.637 120.300 -0.202 0.000 2.461 116 Y HA 0.093 4.652 4.550 0.016 0.000 0.277 116 Y C 2.422 177.990 175.900 -0.553 0.000 1.182 116 Y CA 0.500 58.337 58.100 -0.439 0.000 1.276 116 Y CB -0.553 37.732 38.460 -0.293 0.000 1.087 116 Y HN 0.381 nan 8.280 nan 0.000 0.519 117 S N -0.445 115.158 115.700 -0.161 0.000 2.537 117 S HA -0.213 4.262 4.470 0.010 0.000 0.240 117 S C 1.576 176.128 174.600 -0.080 0.000 0.981 117 S CA 0.787 58.929 58.200 -0.096 0.000 0.948 117 S CB -1.374 61.807 63.200 -0.030 0.000 0.759 117 S HN 0.582 nan 8.310 nan 0.000 0.531 118 F N 1.320 121.256 119.950 -0.024 0.000 2.661 118 F HA 0.617 5.147 4.527 0.005 0.000 0.298 118 F C 0.833 176.584 175.800 -0.081 0.000 1.137 118 F CA -0.622 57.361 58.000 -0.029 0.000 1.454 118 F CB -0.553 38.417 39.000 -0.050 0.000 1.103 118 F HN 0.281 nan 8.300 nan 0.000 0.577 119 A N 2.291 124.704 122.820 -0.679 0.000 2.306 119 A HA 0.612 4.938 4.320 0.010 0.000 0.314 119 A C 0.182 177.720 177.584 -0.077 0.000 1.164 119 A CA -0.946 50.739 52.037 -0.587 0.000 0.822 119 A CB 0.090 18.681 19.000 -0.681 0.000 1.130 119 A HN 0.458 nan 8.150 nan 0.000 0.496 120 I N -0.558 120.139 120.570 0.212 0.000 2.779 120 I HA 0.330 4.505 4.170 0.010 0.000 0.285 120 I C 0.030 176.285 176.117 0.230 0.000 1.134 120 I CA -0.622 60.817 61.300 0.231 0.000 1.398 120 I CB 0.475 38.643 38.000 0.280 0.000 1.404 120 I HN 0.296 nan 8.210 nan 0.000 0.587 121 K N 4.585 125.079 120.400 0.158 0.000 2.185 121 K HA 0.432 4.758 4.320 0.010 0.000 0.271 121 K C -2.261 174.395 176.600 0.094 0.000 1.013 121 K CA -1.595 54.788 56.287 0.160 0.000 0.943 121 K CB 0.394 32.977 32.500 0.137 0.000 0.998 121 K HN 0.448 nan 8.250 nan 0.000 0.468 122 P HA 0.040 nan 4.420 nan 0.000 0.269 122 P C 0.327 177.592 177.300 -0.057 0.000 1.215 122 P CA -0.064 62.981 63.100 -0.092 0.000 0.780 122 P CB 0.569 32.167 31.700 -0.170 0.000 0.898 123 D N 0.658 121.016 120.400 -0.071 0.000 2.219 123 D HA -0.014 4.631 4.640 0.010 0.000 0.205 123 D C 0.695 176.918 176.300 -0.128 0.000 0.970 123 D CA 1.427 55.390 54.000 -0.062 0.000 0.851 123 D CB 0.413 41.194 40.800 -0.032 0.000 0.943 123 D HN 0.256 nan 8.370 nan 0.000 0.488 124 I N -0.155 120.284 120.570 -0.219 0.000 2.743 124 I HA 0.083 4.259 4.170 0.010 0.000 0.292 124 I C -1.556 174.222 176.117 -0.565 0.000 1.343 124 I CA -0.222 60.826 61.300 -0.420 0.000 1.038 124 I CB 2.440 40.124 38.000 -0.526 0.000 1.311 124 I HN -0.361 nan 8.210 nan 0.000 0.426 125 T N 7.229 121.403 114.554 -0.633 0.000 2.809 125 T HA 0.526 4.882 4.350 0.010 0.000 0.284 125 T C -0.886 173.309 174.700 -0.841 0.000 0.992 125 T CA -0.129 61.585 62.100 -0.643 0.000 0.957 125 T CB 0.549 69.151 68.868 -0.444 0.000 0.942 125 T HN 0.229 nan 8.240 nan 0.000 0.439 126 F N 2.985 122.556 119.950 -0.632 0.000 2.410 126 F HA 0.406 4.939 4.527 0.010 0.000 0.349 126 F C -0.117 175.428 175.800 -0.425 0.000 1.117 126 F CA -1.057 56.621 58.000 -0.538 0.000 1.104 126 F CB 0.911 39.522 39.000 -0.649 0.000 1.122 126 F HN 0.483 nan 8.300 nan 0.000 0.483 127 Y N 5.777 125.883 120.300 -0.323 0.000 2.417 127 Y HA 0.416 4.973 4.550 0.012 0.000 0.336 127 Y C -0.644 175.161 175.900 -0.159 0.000 0.961 127 Y CA -2.246 55.617 58.100 -0.394 0.000 1.215 127 Y CB 0.235 38.462 38.460 -0.388 0.000 1.120 127 Y HN 0.320 nan 8.280 nan 0.000 0.499 128 I N 7.482 128.057 120.570 0.007 0.000 2.260 128 I HA 0.203 4.379 4.170 0.010 0.000 0.297 128 I C 0.555 176.536 176.117 -0.226 0.000 1.143 128 I CA 0.007 61.261 61.300 -0.077 0.000 1.271 128 I CB -0.391 37.630 38.000 0.035 0.000 1.461 128 I HN 0.515 nan 8.210 nan 0.000 0.530 129 R N 4.699 124.889 120.500 -0.517 0.000 2.298 129 R HA 0.592 4.937 4.340 0.010 0.000 0.310 129 R C -1.119 175.047 176.300 -0.222 0.000 1.068 129 R CA -0.135 55.612 56.100 -0.588 0.000 0.957 129 R CB 1.183 30.944 30.300 -0.898 0.000 1.003 129 R HN 0.418 nan 8.270 nan 0.000 0.454 130 V N 2.985 122.842 119.914 -0.095 0.000 3.077 130 V HA 0.235 4.361 4.120 0.010 0.000 0.299 130 V C -0.850 175.260 176.094 0.026 0.000 1.276 130 V CA -0.609 61.676 62.300 -0.025 0.000 0.993 130 V CB 2.468 34.293 31.823 0.003 0.000 1.076 130 V HN 0.935 nan 8.190 nan 0.000 0.434 131 S N 5.352 121.069 115.700 0.029 0.000 2.560 131 S HA 0.304 4.779 4.470 0.010 0.000 0.284 131 S C -1.650 173.005 174.600 0.091 0.000 1.327 131 S CA -0.182 58.048 58.200 0.050 0.000 1.055 131 S CB 1.322 64.545 63.200 0.037 0.000 0.868 131 S HN 0.699 nan 8.310 nan 0.000 0.506 132 P HA -0.078 nan 4.420 nan 0.000 0.218 132 P C 0.836 178.293 177.300 0.261 0.000 1.148 132 P CA 0.935 64.147 63.100 0.187 0.000 0.822 132 P CB 0.100 31.847 31.700 0.079 0.000 0.784 133 D N -0.798 119.688 120.400 0.143 0.000 2.117 133 D HA -0.113 4.532 4.640 0.010 0.000 0.197 133 D C 1.959 178.306 176.300 0.078 0.000 0.987 133 D CA 1.118 55.180 54.000 0.102 0.000 0.829 133 D CB -0.328 40.508 40.800 0.059 0.000 0.961 133 D HN 0.218 nan 8.370 nan 0.000 0.460 134 I N 1.221 121.834 120.570 0.072 0.000 2.286 134 I HA -0.195 3.981 4.170 0.010 0.000 0.245 134 I C 2.603 178.754 176.117 0.058 0.000 1.104 134 I CA 0.674 62.002 61.300 0.047 0.000 1.397 134 I CB -0.184 37.837 38.000 0.034 0.000 1.072 134 I HN -0.105 nan 8.210 nan 0.000 0.417 135 A N 0.859 123.753 122.820 0.123 0.000 1.908 135 A HA -0.233 4.093 4.320 0.010 0.000 0.218 135 A C 2.254 179.858 177.584 0.034 0.000 1.181 135 A CA 1.588 53.720 52.037 0.159 0.000 0.627 135 A CB -0.794 18.411 19.000 0.342 0.000 0.818 135 A HN 0.384 nan 8.150 nan 0.000 0.445 136 L N 0.127 121.344 121.223 -0.010 0.000 2.017 136 L HA -0.147 4.198 4.340 0.010 0.000 0.208 136 L C 2.169 178.928 176.870 -0.184 0.000 1.073 136 L CA 2.392 57.035 54.840 -0.328 0.000 0.745 136 L CB -0.758 41.178 42.059 -0.206 0.000 0.894 136 L HN 0.517 nan 8.230 nan 0.000 0.432 137 E N -0.601 119.554 120.200 -0.075 0.000 2.085 137 E HA -0.269 4.087 4.350 0.010 0.000 0.194 137 E C 2.265 178.830 176.600 -0.058 0.000 0.994 137 E CA 1.501 57.868 56.400 -0.055 0.000 0.801 137 E CB -0.105 29.581 29.700 -0.023 0.000 0.743 137 E HN 0.528 nan 8.360 nan 0.000 0.453 138 R N 0.255 120.726 120.500 -0.048 0.000 2.081 138 R HA -0.087 4.259 4.340 0.010 0.000 0.235 138 R C 2.436 178.701 176.300 -0.058 0.000 1.131 138 R CA 1.072 57.149 56.100 -0.038 0.000 0.960 138 R CB -0.257 30.034 30.300 -0.016 0.000 0.856 138 R HN 0.204 nan 8.270 nan 0.000 0.436 139 I N 0.934 121.444 120.570 -0.100 0.000 2.252 139 I HA -0.266 3.910 4.170 0.010 0.000 0.245 139 I C 2.154 178.209 176.117 -0.103 0.000 1.102 139 I CA 1.372 62.602 61.300 -0.117 0.000 1.385 139 I CB -0.215 37.652 38.000 -0.221 0.000 1.064 139 I HN 0.129 nan 8.210 nan 0.000 0.414 140 K N 0.987 121.318 120.400 -0.114 0.000 2.026 140 K HA -0.179 4.147 4.320 0.010 0.000 0.208 140 K C 2.120 178.688 176.600 -0.054 0.000 1.048 140 K CA 1.363 57.600 56.287 -0.083 0.000 0.929 140 K CB -0.131 32.321 32.500 -0.079 0.000 0.713 140 K HN 0.226 nan 8.250 nan 0.000 0.439 141 K N 0.688 121.059 120.400 -0.048 0.000 2.209 141 K HA -0.093 4.233 4.320 0.010 0.000 0.204 141 K C 2.097 178.680 176.600 -0.029 0.000 1.048 141 K CA 1.512 57.779 56.287 -0.034 0.000 0.940 141 K CB -0.047 32.436 32.500 -0.029 0.000 0.729 141 K HN 0.191 nan 8.250 nan 0.000 0.451 142 S N 0.458 116.138 115.700 -0.033 0.000 2.561 142 S HA -0.016 4.460 4.470 0.010 0.000 0.225 142 S C 0.475 175.061 174.600 -0.024 0.000 0.977 142 S CA 0.635 58.819 58.200 -0.026 0.000 0.926 142 S CB -0.005 63.180 63.200 -0.026 0.000 0.769 142 S HN 0.190 nan 8.310 nan 0.000 0.533 143 K N -0.422 119.961 120.400 -0.028 0.000 3.587 143 K HA -0.215 4.111 4.320 0.010 0.000 0.294 143 K C 0.331 176.917 176.600 -0.023 0.000 1.279 143 K CA 1.639 57.911 56.287 -0.024 0.000 1.004 143 K CB -1.866 30.624 32.500 -0.017 0.000 1.276 143 K HN 0.866 nan 8.250 nan 0.000 0.459 144 R N 1.518 122.003 120.500 -0.025 0.000 2.560 144 R HA 0.420 4.766 4.340 0.010 0.000 0.270 144 R C -0.485 175.798 176.300 -0.028 0.000 1.074 144 R CA -0.752 55.337 56.100 -0.020 0.000 1.140 144 R CB 0.863 31.155 30.300 -0.013 0.000 1.073 144 R HN -0.045 nan 8.270 nan 0.000 0.527 145 K N 1.785 122.175 120.400 -0.016 0.000 2.098 145 K HA 0.269 4.595 4.320 0.010 0.000 0.257 145 K C -0.093 176.501 176.600 -0.010 0.000 0.999 145 K CA -0.620 55.658 56.287 -0.016 0.000 0.924 145 K CB 0.958 33.458 32.500 -0.002 0.000 1.028 145 K HN 0.463 nan 8.250 nan 0.000 0.466 146 I N 2.781 123.344 120.570 -0.012 0.000 2.496 146 I HA 0.035 4.211 4.170 0.010 0.000 0.285 146 I C 0.364 176.518 176.117 0.063 0.000 1.080 146 I CA -0.063 61.250 61.300 0.021 0.000 1.404 146 I CB 0.536 38.547 38.000 0.018 0.000 1.403 146 I HN 0.306 nan 8.210 nan 0.000 0.539 147 K N 7.265 127.719 120.400 0.091 0.000 2.185 147 K HA 0.210 4.536 4.320 0.010 0.000 0.271 147 K C -1.718 174.932 176.600 0.083 0.000 1.013 147 K CA -1.332 55.002 56.287 0.078 0.000 0.943 147 K CB 0.528 33.075 32.500 0.078 0.000 0.998 147 K HN 0.238 nan 8.250 nan 0.000 0.468 148 P HA -0.208 nan 4.420 nan 0.000 0.216 148 P C 0.698 177.996 177.300 -0.004 0.000 1.150 148 P CA 1.371 64.487 63.100 0.027 0.000 0.843 148 P CB 0.281 31.988 31.700 0.010 0.000 0.787 149 Q N -0.281 119.521 119.800 0.003 0.000 2.124 149 Q HA -0.161 4.185 4.340 0.010 0.000 0.202 149 Q C 1.946 177.952 176.000 0.011 0.000 0.977 149 Q CA 1.477 57.263 55.803 -0.028 0.000 0.850 149 Q CB -0.912 27.839 28.738 0.020 0.000 0.901 149 Q HN 0.443 nan 8.270 nan 0.000 0.429 150 E N -0.328 119.949 120.200 0.128 0.000 2.274 150 E HA -0.011 4.344 4.350 0.010 0.000 0.194 150 E C 1.041 177.814 176.600 0.288 0.000 0.996 150 E CA 0.755 57.312 56.400 0.261 0.000 0.840 150 E CB 0.044 29.973 29.700 0.381 0.000 0.772 150 E HN 0.329 nan 8.360 nan 0.000 0.491 151 A N 0.460 123.386 122.820 0.177 0.000 2.387 151 A HA 0.354 4.679 4.320 0.010 0.000 0.234 151 A C 1.457 179.063 177.584 0.037 0.000 1.253 151 A CA 0.398 52.545 52.037 0.183 0.000 0.894 151 A CB -0.109 18.995 19.000 0.173 0.000 0.963 151 A HN 0.223 nan 8.150 nan 0.000 0.508 152 G N -0.579 108.002 108.800 -0.365 0.000 2.356 152 G HA2 -0.111 3.855 3.960 0.010 0.000 0.296 152 G HA3 -0.111 3.855 3.960 0.010 0.000 0.296 152 G C 1.032 175.782 174.900 -0.250 0.000 1.022 152 G CA 0.646 45.295 45.100 -0.752 0.000 0.961 152 G HN 1.409 nan 8.290 nan 0.000 0.510 153 A N 0.373 123.109 122.820 -0.141 0.000 2.084 153 A HA -0.077 4.249 4.320 0.010 0.000 0.221 153 A C 2.262 179.782 177.584 -0.107 0.000 1.161 153 A CA 2.139 54.141 52.037 -0.057 0.000 0.653 153 A CB -0.214 18.769 19.000 -0.028 0.000 0.802 153 A HN 0.839 nan 8.150 nan 0.000 0.457 154 D N 0.041 120.331 120.400 -0.183 0.000 2.224 154 D HA -0.100 4.546 4.640 0.010 0.000 0.205 154 D C 1.679 177.838 176.300 -0.234 0.000 0.965 154 D CA 1.174 55.068 54.000 -0.176 0.000 0.852 154 D CB -0.374 40.311 40.800 -0.191 0.000 0.947 154 D HN 0.570 nan 8.370 nan 0.000 0.494 155 I N -1.230 119.105 120.570 -0.390 0.000 2.731 155 I HA 0.033 4.209 4.170 0.010 0.000 0.260 155 I C 0.605 176.273 176.117 -0.748 0.000 1.138 155 I CA 0.344 61.246 61.300 -0.664 0.000 1.461 155 I CB 0.064 37.410 38.000 -1.091 0.000 1.128 155 I HN -0.217 nan 8.210 nan 0.000 0.438 156 F N 2.184 122.111 119.950 -0.038 0.000 2.530 156 F HA 0.331 4.865 4.527 0.012 0.000 0.318 156 F C -1.566 174.227 175.800 -0.012 0.000 1.356 156 F CA -1.650 56.344 58.000 -0.011 0.000 1.135 156 F CB 0.075 39.081 39.000 0.010 0.000 1.315 156 F HN -0.113 nan 8.300 nan 0.000 0.549 157 P HA -0.080 nan 4.420 nan 0.000 0.226 157 P C 1.496 178.838 177.300 0.071 0.000 1.153 157 P CA 1.037 64.171 63.100 0.056 0.000 0.777 157 P CB 0.311 32.020 31.700 0.015 0.000 0.794 158 G N -0.523 108.333 108.800 0.093 0.000 2.880 158 G HA2 0.144 4.110 3.960 0.010 0.000 0.209 158 G HA3 0.144 4.110 3.960 0.010 0.000 0.209 158 G C 0.667 175.611 174.900 0.074 0.000 1.157 158 G CA -0.094 45.051 45.100 0.075 0.000 0.779 158 G HN 0.202 nan 8.290 nan 0.000 0.539 159 L N 1.480 122.761 121.223 0.097 0.000 2.360 159 L HA 0.390 4.736 4.340 0.010 0.000 0.271 159 L C 0.952 177.860 176.870 0.064 0.000 1.057 159 L CA -0.861 54.021 54.840 0.070 0.000 0.803 159 L CB 1.676 43.772 42.059 0.062 0.000 1.207 159 L HN 0.136 nan 8.230 nan 0.000 0.445 160 S N 0.861 116.590 115.700 0.048 0.000 2.589 160 S HA 0.175 4.650 4.470 0.010 0.000 0.265 160 S C -1.970 172.668 174.600 0.064 0.000 1.342 160 S CA -0.950 57.277 58.200 0.046 0.000 1.005 160 S CB 0.720 63.940 63.200 0.033 0.000 0.909 160 S HN 0.421 nan 8.310 nan 0.000 0.555 161 P HA -0.063 nan 4.420 nan 0.000 0.216 161 P C 1.030 178.400 177.300 0.116 0.000 1.150 161 P CA 1.174 64.326 63.100 0.087 0.000 0.837 161 P CB 0.027 31.762 31.700 0.058 0.000 0.786 162 E N -0.429 119.813 120.200 0.070 0.000 2.028 162 E HA -0.157 4.198 4.350 0.010 0.000 0.191 162 E C 2.034 178.706 176.600 0.121 0.000 0.988 162 E CA 1.064 57.504 56.400 0.067 0.000 0.799 162 E CB -0.799 28.911 29.700 0.017 0.000 0.755 162 E HN 0.295 nan 8.360 nan 0.000 0.447 163 E N -0.074 120.172 120.200 0.076 0.000 2.150 163 E HA -0.083 4.272 4.350 0.010 0.000 0.193 163 E C 2.162 178.785 176.600 0.039 0.000 0.985 163 E CA 1.073 57.501 56.400 0.046 0.000 0.814 163 E CB -0.293 29.414 29.700 0.011 0.000 0.752 163 E HN 0.363 nan 8.360 nan 0.000 0.466 164 G N 0.748 109.598 108.800 0.084 0.000 2.402 164 G HA2 -0.263 3.702 3.960 0.010 0.000 0.216 164 G HA3 -0.263 3.702 3.960 0.010 0.000 0.216 164 G C 1.456 176.464 174.900 0.180 0.000 1.162 164 G CA 0.440 45.602 45.100 0.104 0.000 0.777 164 G HN 0.247 nan 8.290 nan 0.000 0.539 165 F N 1.327 121.329 119.950 0.086 0.000 2.095 165 F HA -0.032 4.502 4.527 0.011 0.000 0.298 165 F C 2.470 178.322 175.800 0.086 0.000 1.104 165 F CA 1.350 59.421 58.000 0.119 0.000 1.232 165 F CB -0.234 38.815 39.000 0.082 0.000 0.987 165 F HN 0.042 nan 8.300 nan 0.000 0.475 166 L N 0.188 121.582 121.223 0.284 0.000 2.046 166 L HA -0.250 4.096 4.340 0.010 0.000 0.208 166 L C 2.594 179.445 176.870 -0.032 0.000 1.077 166 L CA 1.960 56.879 54.840 0.131 0.000 0.747 166 L CB -0.794 41.339 42.059 0.124 0.000 0.896 166 L HN 0.158 nan 8.230 nan 0.000 0.432 167 K N -0.688 119.660 120.400 -0.086 0.000 2.031 167 K HA -0.232 4.093 4.320 0.010 0.000 0.205 167 K C 2.349 178.878 176.600 -0.117 0.000 1.049 167 K CA 1.385 57.548 56.287 -0.207 0.000 0.939 167 K CB -0.232 31.955 32.500 -0.522 0.000 0.717 167 K HN 0.088 nan 8.250 nan 0.000 0.438 168 Y N 1.743 121.961 120.300 -0.135 0.000 2.163 168 Y HA -0.179 4.376 4.550 0.008 0.000 0.288 168 Y C 2.166 178.005 175.900 -0.101 0.000 1.136 168 Y CA 1.561 59.678 58.100 0.030 0.000 1.147 168 Y CB -0.109 38.425 38.460 0.123 0.000 0.987 168 Y HN 0.147 nan 8.280 nan 0.000 0.509 169 Q N -0.287 119.289 119.800 -0.372 0.000 2.291 169 Q HA -0.072 4.273 4.340 0.010 0.000 0.205 169 Q C 2.445 178.264 176.000 -0.301 0.000 0.970 169 Q CA 1.144 56.650 55.803 -0.495 0.000 0.876 169 Q CB -0.848 27.450 28.738 -0.733 0.000 0.935 169 Q HN 0.657 nan 8.270 nan 0.000 0.455 170 G N 0.869 109.547 108.800 -0.204 0.000 2.402 170 G HA2 -0.164 3.801 3.960 0.010 0.000 0.216 170 G HA3 -0.164 3.801 3.960 0.010 0.000 0.216 170 G C 1.555 176.385 174.900 -0.117 0.000 1.162 170 G CA 0.253 45.286 45.100 -0.111 0.000 0.777 170 G HN 0.246 nan 8.290 nan 0.000 0.539 171 L N 0.442 121.575 121.223 -0.151 0.000 2.093 171 L HA -0.025 4.321 4.340 0.010 0.000 0.208 171 L C 2.762 179.499 176.870 -0.222 0.000 1.085 171 L CA 0.317 55.078 54.840 -0.130 0.000 0.755 171 L CB -0.304 41.724 42.059 -0.053 0.000 0.904 171 L HN 0.107 nan 8.230 nan 0.000 0.435 172 I N -0.201 120.141 120.570 -0.379 0.000 2.226 172 I HA -0.244 3.932 4.170 0.010 0.000 0.245 172 I C 2.539 178.442 176.117 -0.356 0.000 1.100 172 I CA 1.645 62.661 61.300 -0.473 0.000 1.374 172 I CB -1.436 36.221 38.000 -0.573 0.000 1.057 172 I HN 0.262 nan 8.210 nan 0.000 0.413 173 T N 0.679 115.155 114.554 -0.130 0.000 2.720 173 T HA -0.183 4.173 4.350 0.010 0.000 0.268 173 T C 1.772 176.521 174.700 0.081 0.000 1.037 173 T CA 1.322 63.486 62.100 0.106 0.000 1.144 173 T CB -0.195 68.742 68.868 0.115 0.000 0.864 173 T HN 0.422 nan 8.240 nan 0.000 0.444 174 E N 0.387 120.580 120.200 -0.012 0.000 2.110 174 E HA -0.093 4.263 4.350 0.010 0.000 0.193 174 E C 2.365 178.949 176.600 -0.028 0.000 0.988 174 E CA 0.925 57.322 56.400 -0.004 0.000 0.804 174 E CB -0.217 29.469 29.700 -0.023 0.000 0.745 174 E HN 0.290 nan 8.360 nan 0.000 0.458 175 V N 0.758 120.610 119.914 -0.102 0.000 2.295 175 V HA -0.263 3.863 4.120 0.010 0.000 0.246 175 V C 1.992 178.044 176.094 -0.070 0.000 1.049 175 V CA 1.695 63.924 62.300 -0.117 0.000 1.024 175 V CB -0.669 31.032 31.823 -0.202 0.000 0.648 175 V HN 0.220 nan 8.190 nan 0.000 0.447 176 Y N 0.930 121.147 120.300 -0.137 0.000 2.128 176 Y HA -0.225 4.331 4.550 0.010 0.000 0.284 176 Y C 2.516 178.271 175.900 -0.241 0.000 1.154 176 Y CA 1.354 59.289 58.100 -0.276 0.000 1.149 176 Y CB -0.953 37.120 38.460 -0.645 0.000 0.976 176 Y HN 0.328 nan 8.280 nan 0.000 0.505 177 D N -0.084 120.389 120.400 0.122 0.000 2.123 177 D HA -0.150 4.496 4.640 0.010 0.000 0.196 177 D C 1.885 178.184 176.300 -0.002 0.000 0.992 177 D CA 1.373 55.456 54.000 0.139 0.000 0.833 177 D CB -0.248 40.640 40.800 0.147 0.000 0.954 177 D HN 0.346 nan 8.370 nan 0.000 0.455 178 K N -0.075 120.302 120.400 -0.039 0.000 2.365 178 K HA 0.047 4.373 4.320 0.010 0.000 0.199 178 K C 1.907 178.412 176.600 -0.158 0.000 1.045 178 K CA 0.304 56.545 56.287 -0.076 0.000 0.962 178 K CB 0.192 32.659 32.500 -0.055 0.000 0.759 178 K HN 0.193 nan 8.250 nan 0.000 0.469 179 L N 0.067 121.132 121.223 -0.264 0.000 2.477 179 L HA -0.038 4.308 4.340 0.010 0.000 0.220 179 L C 2.018 178.372 176.870 -0.859 0.000 1.106 179 L CA -0.009 54.525 54.840 -0.509 0.000 0.851 179 L CB -0.094 41.606 42.059 -0.598 0.000 0.994 179 L HN -0.108 nan 8.230 nan 0.000 0.462 180 V N 0.695 120.202 119.914 -0.678 0.000 2.250 180 V HA -0.396 3.729 4.120 0.010 0.000 0.250 180 V C 2.513 178.382 176.094 -0.376 0.000 1.060 180 V CA 2.107 64.091 62.300 -0.528 0.000 1.030 180 V CB -0.509 31.265 31.823 -0.081 0.000 0.643 180 V HN 0.461 nan 8.190 nan 0.000 0.445 181 K N -0.618 119.637 120.400 -0.243 0.000 2.031 181 K HA -0.145 4.181 4.320 0.010 0.000 0.205 181 K C 1.945 178.436 176.600 -0.181 0.000 1.049 181 K CA 1.549 57.737 56.287 -0.164 0.000 0.939 181 K CB -0.322 32.116 32.500 -0.104 0.000 0.717 181 K HN 0.473 nan 8.250 nan 0.000 0.438 182 D N 0.881 121.155 120.400 -0.210 0.000 2.144 182 D HA -0.110 4.536 4.640 0.010 0.000 0.200 182 D C 1.357 177.548 176.300 -0.182 0.000 0.978 182 D CA 1.066 54.969 54.000 -0.162 0.000 0.833 182 D CB 0.104 40.826 40.800 -0.131 0.000 0.961 182 D HN 0.152 nan 8.370 nan 0.000 0.470 183 E N 0.376 120.362 120.200 -0.355 0.000 2.463 183 E HA -0.004 4.352 4.350 0.010 0.000 0.193 183 E C 0.081 176.556 176.600 -0.209 0.000 1.041 183 E CA -0.228 55.970 56.400 -0.337 0.000 0.879 183 E CB -0.223 29.027 29.700 -0.750 0.000 0.997 183 E HN 0.113 nan 8.360 nan 0.000 0.478 184 N N 0.925 119.507 118.700 -0.196 0.000 2.727 184 N HA -0.198 4.548 4.740 0.010 0.000 0.249 184 N C -1.074 174.430 175.510 -0.010 0.000 1.048 184 N CA 0.116 53.109 53.050 -0.096 0.000 0.714 184 N CB -1.385 37.061 38.487 -0.069 0.000 0.959 184 N HN -0.048 nan 8.380 nan 0.000 0.544 185 F N 0.635 120.439 119.950 -0.244 0.000 2.518 185 F HA 0.199 4.731 4.527 0.009 0.000 0.359 185 F C 1.359 177.026 175.800 -0.222 0.000 1.118 185 F CA -0.754 57.086 58.000 -0.267 0.000 1.287 185 F CB 0.275 39.142 39.000 -0.221 0.000 1.132 185 F HN 0.007 nan 8.300 nan 0.000 0.587 186 I N 4.607 125.092 120.570 -0.143 0.000 2.291 186 I HA 0.111 4.287 4.170 0.010 0.000 0.290 186 I C -0.203 175.880 176.117 -0.058 0.000 1.050 186 I CA -0.581 60.585 61.300 -0.224 0.000 1.245 186 I CB 0.449 38.113 38.000 -0.560 0.000 1.405 186 I HN 0.052 nan 8.210 nan 0.000 0.478 187 V N 7.371 127.289 119.914 0.006 0.000 2.455 187 V HA 0.261 4.387 4.120 0.010 0.000 0.273 187 V C 0.521 176.593 176.094 -0.037 0.000 1.045 187 V CA -0.280 62.016 62.300 -0.006 0.000 0.976 187 V CB 1.070 32.898 31.823 0.009 0.000 0.993 187 V HN 0.335 nan 8.190 nan 0.000 0.475 188 I N 3.585 124.108 120.570 -0.077 0.000 2.441 188 I HA 0.317 4.492 4.170 0.010 0.000 0.295 188 I C 0.137 176.192 176.117 -0.104 0.000 0.994 188 I CA -0.587 60.687 61.300 -0.042 0.000 1.144 188 I CB 1.711 39.704 38.000 -0.012 0.000 1.314 188 I HN 0.556 nan 8.210 nan 0.000 0.445 189 D N 4.784 125.146 120.400 -0.064 0.000 2.383 189 D HA 0.125 4.771 4.640 0.010 0.000 0.245 189 D C 1.304 177.564 176.300 -0.066 0.000 1.263 189 D CA 0.021 53.977 54.000 -0.072 0.000 0.936 189 D CB 0.951 41.726 40.800 -0.042 0.000 1.053 189 D HN 0.769 nan 8.370 nan 0.000 0.507 190 G N 2.514 111.263 108.800 -0.086 0.000 2.708 190 G HA2 -0.194 3.772 3.960 0.010 0.000 0.210 190 G HA3 -0.194 3.772 3.960 0.010 0.000 0.210 190 G C 1.380 176.258 174.900 -0.038 0.000 1.141 190 G CA 1.017 46.081 45.100 -0.059 0.000 0.788 190 G HN 0.568 nan 8.290 nan 0.000 0.531 191 T N -1.939 112.593 114.554 -0.037 0.000 3.088 191 T HA 0.218 4.574 4.350 0.010 0.000 0.259 191 T C 1.160 175.845 174.700 -0.025 0.000 1.122 191 T CA 0.027 62.112 62.100 -0.025 0.000 1.095 191 T CB 0.184 69.040 68.868 -0.021 0.000 0.930 191 T HN 0.192 nan 8.240 nan 0.000 0.508 192 K N 2.463 122.845 120.400 -0.030 0.000 2.149 192 K HA 0.315 4.641 4.320 0.010 0.000 0.245 192 K C 0.693 177.274 176.600 -0.032 0.000 1.024 192 K CA -0.126 56.143 56.287 -0.030 0.000 0.899 192 K CB 0.332 32.812 32.500 -0.032 0.000 1.038 192 K HN 0.410 nan 8.250 nan 0.000 0.496 193 T N -1.355 113.178 114.554 -0.034 0.000 2.900 193 T HA 0.057 4.413 4.350 0.010 0.000 0.307 193 T C -1.968 172.706 174.700 -0.044 0.000 1.065 193 T CA -1.420 60.658 62.100 -0.036 0.000 1.105 193 T CB 0.710 69.556 68.868 -0.035 0.000 0.979 193 T HN 0.251 nan 8.240 nan 0.000 0.544 194 P HA -0.059 nan 4.420 nan 0.000 0.218 194 P C 1.529 178.789 177.300 -0.068 0.000 1.148 194 P CA 1.023 64.089 63.100 -0.056 0.000 0.822 194 P CB 0.106 31.774 31.700 -0.052 0.000 0.784 195 K N 0.098 120.460 120.400 -0.063 0.000 2.025 195 K HA -0.187 4.139 4.320 0.010 0.000 0.207 195 K C 2.183 178.733 176.600 -0.083 0.000 1.049 195 K CA 1.387 57.630 56.287 -0.073 0.000 0.933 195 K CB -0.248 32.216 32.500 -0.060 0.000 0.714 195 K HN 0.020 nan 8.250 nan 0.000 0.438 196 E N 0.566 120.725 120.200 -0.068 0.000 2.110 196 E HA -0.181 4.175 4.350 0.010 0.000 0.193 196 E C 1.965 178.520 176.600 -0.075 0.000 0.988 196 E CA 1.134 57.493 56.400 -0.068 0.000 0.804 196 E CB -0.027 29.642 29.700 -0.051 0.000 0.745 196 E HN 0.337 nan 8.360 nan 0.000 0.458 197 I N 0.713 121.241 120.570 -0.071 0.000 2.179 197 I HA -0.282 3.894 4.170 0.010 0.000 0.242 197 I C 2.702 178.754 176.117 -0.108 0.000 1.088 197 I CA 1.232 62.488 61.300 -0.073 0.000 1.357 197 I CB -0.273 37.688 38.000 -0.065 0.000 1.051 197 I HN 0.193 nan 8.210 nan 0.000 0.409 198 Q N 1.340 121.065 119.800 -0.125 0.000 2.124 198 Q HA -0.156 4.190 4.340 0.010 0.000 0.202 198 Q C 1.985 177.856 176.000 -0.216 0.000 0.977 198 Q CA 1.725 57.428 55.803 -0.167 0.000 0.850 198 Q CB -0.292 28.351 28.738 -0.158 0.000 0.901 198 Q HN 0.524 nan 8.270 nan 0.000 0.429 199 I N -0.065 120.393 120.570 -0.188 0.000 2.226 199 I HA -0.323 3.853 4.170 0.010 0.000 0.245 199 I C 2.379 178.381 176.117 -0.191 0.000 1.100 199 I CA 1.403 62.578 61.300 -0.209 0.000 1.374 199 I CB -0.312 37.597 38.000 -0.153 0.000 1.057 199 I HN 0.333 nan 8.210 nan 0.000 0.413 200 Q N 0.570 120.291 119.800 -0.130 0.000 2.084 200 Q HA -0.180 4.166 4.340 0.010 0.000 0.202 200 Q C 2.383 178.382 176.000 -0.001 0.000 0.978 200 Q CA 1.527 57.284 55.803 -0.077 0.000 0.844 200 Q CB -0.074 28.674 28.738 0.017 0.000 0.898 200 Q HN 0.534 nan 8.270 nan 0.000 0.426 201 I N 0.353 120.855 120.570 -0.113 0.000 2.179 201 I HA -0.306 3.870 4.170 0.010 0.000 0.242 201 I C 2.319 178.376 176.117 -0.099 0.000 1.088 201 I CA 1.280 62.411 61.300 -0.282 0.000 1.357 201 I CB -0.239 37.461 38.000 -0.500 0.000 1.051 201 I HN 0.152 nan 8.210 nan 0.000 0.409 202 R N 0.552 120.905 120.500 -0.246 0.000 2.120 202 R HA -0.186 4.160 4.340 0.010 0.000 0.234 202 R C 2.285 178.480 176.300 -0.175 0.000 1.123 202 R CA 1.138 56.985 56.100 -0.421 0.000 0.975 202 R CB -0.254 29.425 30.300 -1.035 0.000 0.866 202 R HN 0.306 nan 8.270 nan 0.000 0.446 203 K N 0.202 120.512 120.400 -0.150 0.000 2.057 203 K HA -0.114 4.212 4.320 0.010 0.000 0.206 203 K C 1.639 178.219 176.600 -0.033 0.000 1.050 203 K CA 1.300 57.511 56.287 -0.126 0.000 0.935 203 K CB -0.038 32.312 32.500 -0.251 0.000 0.715 203 K HN -0.031 nan 8.250 nan 0.000 0.439 204 F N 0.431 120.436 119.950 0.091 0.000 2.102 204 F HA -0.183 4.351 4.527 0.011 0.000 0.298 204 F C 2.199 178.126 175.800 0.211 0.000 1.105 204 F CA 0.984 59.091 58.000 0.178 0.000 1.239 204 F CB -0.568 38.635 39.000 0.338 0.000 0.991 204 F HN -0.172 nan 8.300 nan 0.000 0.474 205 V N -0.349 119.845 119.914 0.467 0.000 2.427 205 V HA -0.190 3.936 4.120 0.010 0.000 0.248 205 V C 2.641 178.954 176.094 0.366 0.000 1.051 205 V CA 1.843 64.391 62.300 0.413 0.000 1.048 205 V CB -1.513 30.594 31.823 0.472 0.000 0.666 205 V HN 0.467 nan 8.190 nan 0.000 0.456 206 G N -0.389 108.642 108.800 0.386 0.000 2.418 206 G HA2 -0.299 3.666 3.960 0.010 0.000 0.217 206 G HA3 -0.299 3.666 3.960 0.010 0.000 0.217 206 G C 1.528 176.561 174.900 0.221 0.000 1.158 206 G CA 0.963 46.284 45.100 0.369 0.000 0.771 206 G HN 0.583 nan 8.290 nan 0.000 0.545 207 E N -0.243 120.067 120.200 0.183 0.000 2.077 207 E HA -0.124 4.232 4.350 0.010 0.000 0.193 207 E C 2.386 179.077 176.600 0.152 0.000 0.989 207 E CA 0.874 57.359 56.400 0.142 0.000 0.800 207 E CB -0.201 29.570 29.700 0.119 0.000 0.746 207 E HN 0.314 nan 8.360 nan 0.000 0.452 208 L N 1.121 122.449 121.223 0.176 0.000 1.994 208 L HA -0.157 4.188 4.340 0.010 0.000 0.208 208 L C 2.267 179.217 176.870 0.133 0.000 1.071 208 L CA 1.673 56.600 54.840 0.145 0.000 0.745 208 L CB -0.375 41.773 42.059 0.148 0.000 0.892 208 L HN 0.245 nan 8.230 nan 0.000 0.431 209 I N -0.490 120.167 120.570 0.146 0.000 2.226 209 I HA -0.279 3.897 4.170 0.010 0.000 0.245 209 I C 1.909 178.102 176.117 0.127 0.000 1.100 209 I CA 1.333 62.705 61.300 0.119 0.000 1.374 209 I CB -0.611 37.446 38.000 0.095 0.000 1.057 209 I HN 0.297 nan 8.210 nan 0.000 0.413 210 D N 0.578 121.056 120.400 0.129 0.000 2.263 210 D HA -0.178 4.468 4.640 0.010 0.000 0.208 210 D C 1.574 177.989 176.300 0.192 0.000 0.971 210 D CA 1.175 55.249 54.000 0.123 0.000 0.867 210 D CB -0.368 40.492 40.800 0.099 0.000 0.929 210 D HN 0.267 nan 8.370 nan 0.000 0.492 211 N N -0.464 118.365 118.700 0.215 0.000 2.230 211 N HA -0.036 4.710 4.740 0.010 0.000 0.202 211 N C -0.657 175.000 175.510 0.244 0.000 1.119 211 N CA -0.057 53.173 53.050 0.300 0.000 0.851 211 N CB 0.396 38.991 38.487 0.179 0.000 0.990 211 N HN -0.229 nan 8.380 nan 0.000 0.497 212 S N 0.605 116.446 115.700 0.235 0.000 2.404 212 S HA 0.539 5.014 4.470 0.010 0.000 0.309 212 S C -0.904 173.837 174.600 0.235 0.000 1.076 212 S CA -0.666 57.601 58.200 0.111 0.000 1.095 212 S CB -0.619 62.633 63.200 0.087 0.000 0.972 212 S HN 0.276 nan 8.310 nan 0.000 0.484 213 F N 0.000 119.961 119.950 0.019 0.000 2.286 213 F HA 0.000 4.533 4.527 0.010 0.000 0.279 213 F CA 0.000 58.008 58.000 0.013 0.000 1.383 213 F CB 0.000 39.006 39.000 0.011 0.000 1.145 213 F HN 0.000 nan 8.300 nan 0.000 0.574