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 2p7p_1_F DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERLKR Y 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 I N 3.411 123.969 120.570 -0.020 0.000 3.252 2 I HA -0.157 4.014 4.170 0.001 0.000 0.331 2 I C 1.344 177.449 176.117 -0.020 0.000 1.237 2 I CA 0.902 62.187 61.300 -0.026 0.000 1.436 2 I CB -0.535 37.444 38.000 -0.036 0.000 1.338 2 I HN 0.657 nan 8.210 nan 0.000 0.512 3 S N 4.202 119.893 115.700 -0.015 0.000 2.425 3 S HA 0.239 4.710 4.470 0.001 0.000 0.225 3 S C 1.016 175.610 174.600 -0.011 0.000 1.024 3 S CA 0.653 58.848 58.200 -0.008 0.000 0.951 3 S CB 0.489 63.690 63.200 0.002 0.000 0.796 3 S HN 1.005 nan 8.310 nan 0.000 0.498 4 G N 0.453 109.242 108.800 -0.019 0.000 2.367 4 G HA2 0.335 4.295 3.960 0.001 0.000 0.272 4 G HA3 0.335 4.295 3.960 0.001 0.000 0.272 4 G C -2.057 172.818 174.900 -0.041 0.000 1.271 4 G CA -0.977 44.108 45.100 -0.025 0.000 0.893 4 G HN 0.159 nan 8.290 nan 0.000 0.485 5 L N 1.365 122.563 121.223 -0.041 0.000 2.331 5 L HA 0.659 4.999 4.340 0.001 0.000 0.278 5 L C 1.670 178.519 176.870 -0.035 0.000 1.106 5 L CA 1.063 55.862 54.840 -0.069 0.000 0.824 5 L CB 1.524 43.542 42.059 -0.067 0.000 1.142 5 L HN 0.735 nan 8.230 nan 0.000 0.443 6 S N 4.017 119.653 115.700 -0.107 0.000 2.384 6 S HA 0.162 4.632 4.470 0.001 0.000 0.217 6 S C 0.250 174.843 174.600 -0.012 0.000 1.041 6 S CA 0.667 58.853 58.200 -0.024 0.000 0.948 6 S CB -0.078 63.042 63.200 -0.134 0.000 0.872 6 S HN 0.874 nan 8.310 nan 0.000 0.512 7 H N -1.634 117.266 119.070 -0.283 0.000 2.917 7 H HA 0.483 5.039 4.556 -0.000 0.000 0.299 7 H C -1.705 173.405 175.328 -0.363 0.000 1.418 7 H CA -0.977 54.795 56.048 -0.459 0.000 1.138 7 H CB 0.244 29.214 29.762 -1.320 0.000 1.830 7 H HN 0.275 nan 8.280 nan 0.000 0.514 8 I N 1.443 121.916 120.570 -0.161 0.000 2.499 8 I HA 0.277 4.448 4.170 0.001 0.000 0.288 8 I C -0.633 175.446 176.117 -0.064 0.000 1.048 8 I CA -0.454 60.767 61.300 -0.132 0.000 1.062 8 I CB 2.320 40.257 38.000 -0.106 0.000 1.238 8 I HN 0.509 nan 8.210 nan 0.000 0.426 9 T N 7.071 121.598 114.554 -0.045 0.000 2.792 9 T HA 0.629 4.979 4.350 0.001 0.000 0.280 9 T C -0.376 174.312 174.700 -0.019 0.000 0.990 9 T CA -0.453 61.642 62.100 -0.009 0.000 0.960 9 T CB 1.099 69.975 68.868 0.014 0.000 0.939 9 T HN 0.262 nan 8.240 nan 0.000 0.439 10 L N 3.976 125.203 121.223 0.006 0.000 2.346 10 L HA 0.595 4.936 4.340 0.001 0.000 0.276 10 L C -0.512 176.433 176.870 0.125 0.000 1.006 10 L CA -1.292 53.523 54.840 -0.042 0.000 0.817 10 L CB 1.617 43.546 42.059 -0.218 0.000 1.272 10 L HN 0.383 nan 8.230 nan 0.000 0.421 11 I N 4.264 124.968 120.570 0.224 0.000 2.331 11 I HA 0.400 4.570 4.170 0.001 0.000 0.292 11 I C 0.169 176.450 176.117 0.274 0.000 0.998 11 I CA -0.454 60.975 61.300 0.214 0.000 1.267 11 I CB 1.438 39.533 38.000 0.159 0.000 1.386 11 I HN 0.305 nan 8.210 nan 0.000 0.476 12 V N 4.239 124.281 119.914 0.212 0.000 2.962 12 V HA 0.553 4.673 4.120 0.001 0.000 0.313 12 V C 0.766 176.942 176.094 0.136 0.000 1.099 12 V CA -0.919 61.499 62.300 0.197 0.000 0.971 12 V CB 2.000 33.956 31.823 0.222 0.000 1.028 12 V HN 0.804 nan 8.190 nan 0.000 0.430 13 K N 0.519 120.987 120.400 0.112 0.000 2.243 13 K HA 0.141 4.461 4.320 0.001 0.000 0.201 13 K C 0.197 176.843 176.600 0.076 0.000 1.051 13 K CA 1.065 57.400 56.287 0.080 0.000 0.970 13 K CB 0.316 32.851 32.500 0.059 0.000 0.755 13 K HN 0.726 nan 8.250 nan 0.000 0.465 14 D N 0.622 121.077 120.400 0.091 0.000 2.358 14 D HA 0.121 4.761 4.640 0.001 0.000 0.253 14 D C 0.459 176.826 176.300 0.112 0.000 1.288 14 D CA -0.385 53.661 54.000 0.076 0.000 0.950 14 D CB 1.428 42.248 40.800 0.034 0.000 1.197 14 D HN -0.065 nan 8.370 nan 0.000 0.550 15 L N 3.357 124.655 121.223 0.124 0.000 2.079 15 L HA -0.144 4.196 4.340 0.001 0.000 0.210 15 L C 2.238 179.212 176.870 0.172 0.000 1.081 15 L CA 1.191 56.132 54.840 0.168 0.000 0.752 15 L CB -0.570 41.588 42.059 0.166 0.000 0.896 15 L HN 0.425 nan 8.230 nan 0.000 0.433 16 N N -0.183 118.590 118.700 0.122 0.000 2.069 16 N HA -0.240 4.501 4.740 0.001 0.000 0.191 16 N C 1.917 177.497 175.510 0.117 0.000 1.031 16 N CA 1.368 54.485 53.050 0.111 0.000 0.852 16 N CB -0.182 38.344 38.487 0.065 0.000 1.018 16 N HN 0.381 nan 8.380 nan 0.000 0.423 17 K N 0.431 120.879 120.400 0.081 0.000 2.026 17 K HA -0.058 4.263 4.320 0.001 0.000 0.208 17 K C 1.824 178.565 176.600 0.235 0.000 1.048 17 K CA 1.422 57.739 56.287 0.051 0.000 0.929 17 K CB -0.052 32.375 32.500 -0.122 0.000 0.713 17 K HN 0.079 nan 8.250 nan 0.000 0.439 18 T N 0.404 115.116 114.554 0.263 0.000 2.746 18 T HA -0.120 4.231 4.350 0.001 0.000 0.267 18 T C 1.730 176.588 174.700 0.264 0.000 1.039 18 T CA 1.842 64.126 62.100 0.306 0.000 1.142 18 T CB -0.419 68.585 68.868 0.227 0.000 0.866 18 T HN 0.359 nan 8.240 nan 0.000 0.444 19 T N 2.050 116.735 114.554 0.219 0.000 2.665 19 T HA -0.126 4.224 4.350 0.001 0.000 0.268 19 T C 2.364 177.168 174.700 0.173 0.000 1.035 19 T CA 1.344 63.565 62.100 0.201 0.000 1.151 19 T CB -0.591 68.472 68.868 0.325 0.000 0.862 19 T HN 0.463 nan 8.240 nan 0.000 0.438 20 A N 1.092 124.033 122.820 0.201 0.000 1.858 20 A HA -0.023 4.298 4.320 0.001 0.000 0.216 20 A C 2.017 179.714 177.584 0.187 0.000 1.190 20 A CA 1.562 53.701 52.037 0.170 0.000 0.617 20 A CB -1.126 17.969 19.000 0.158 0.000 0.827 20 A HN 0.475 nan 8.150 nan 0.000 0.443 21 F N 0.818 120.854 119.950 0.144 0.000 2.063 21 F HA -0.260 4.269 4.527 0.004 0.000 0.298 21 F C 1.969 177.780 175.800 0.017 0.000 1.109 21 F CA 2.229 60.300 58.000 0.117 0.000 1.212 21 F CB -0.339 38.783 39.000 0.203 0.000 0.973 21 F HN 0.162 nan 8.300 nan 0.000 0.480 22 L N -0.269 121.044 121.223 0.150 0.000 2.046 22 L HA -0.241 4.100 4.340 0.001 0.000 0.208 22 L C 2.518 179.372 176.870 -0.027 0.000 1.077 22 L CA 1.617 56.470 54.840 0.023 0.000 0.747 22 L CB -0.872 41.032 42.059 -0.259 0.000 0.896 22 L HN 0.299 nan 8.230 nan 0.000 0.432 23 Q N -0.399 119.388 119.800 -0.022 0.000 2.083 23 Q HA -0.113 4.228 4.340 0.001 0.000 0.198 23 Q C 1.922 177.896 176.000 -0.042 0.000 0.969 23 Q CA 1.074 56.887 55.803 0.016 0.000 0.838 23 Q CB -0.097 28.691 28.738 0.082 0.000 0.900 23 Q HN 0.502 nan 8.270 nan 0.000 0.436 24 N N 0.409 119.059 118.700 -0.084 0.000 2.331 24 N HA -0.038 4.702 4.740 0.001 0.000 0.180 24 N C 1.611 176.970 175.510 -0.251 0.000 1.019 24 N CA 1.025 53.996 53.050 -0.132 0.000 0.881 24 N CB 0.202 38.629 38.487 -0.100 0.000 0.972 24 N HN 0.290 nan 8.380 nan 0.000 0.435 25 I N -1.286 119.025 120.570 -0.433 0.000 2.899 25 I HA 0.018 4.189 4.170 0.001 0.000 0.257 25 I C 0.563 176.298 176.117 -0.636 0.000 1.115 25 I CA 0.542 61.428 61.300 -0.690 0.000 1.451 25 I CB 0.053 37.270 38.000 -1.304 0.000 1.251 25 I HN -0.123 nan 8.210 nan 0.000 0.456 26 F N 0.615 120.406 119.950 -0.263 0.000 2.664 26 F HA 0.288 4.816 4.527 0.001 0.000 0.303 26 F C 0.532 176.242 175.800 -0.150 0.000 1.092 26 F CA -0.218 57.632 58.000 -0.250 0.000 1.305 26 F CB -0.826 37.890 39.000 -0.474 0.000 1.054 26 F HN 0.036 nan 8.300 nan 0.000 0.565 27 N N 0.927 119.641 118.700 0.022 0.000 2.714 27 N HA -0.186 4.555 4.740 0.001 0.000 0.252 27 N C 0.095 175.653 175.510 0.079 0.000 1.014 27 N CA -0.128 52.945 53.050 0.039 0.000 0.735 27 N CB -0.487 38.022 38.487 0.037 0.000 0.924 27 N HN 0.343 nan 8.380 nan 0.000 0.540 28 A N 0.929 123.802 122.820 0.088 0.000 2.498 28 A HA 0.124 4.445 4.320 0.001 0.000 0.239 28 A C 0.553 178.304 177.584 0.278 0.000 1.068 28 A CA 0.269 52.398 52.037 0.154 0.000 0.766 28 A CB 0.449 19.464 19.000 0.025 0.000 1.003 28 A HN 0.417 nan 8.150 nan 0.000 0.497 29 E N 1.683 122.068 120.200 0.307 0.000 2.092 29 E HA 0.215 4.566 4.350 0.001 0.000 0.271 29 E C -0.417 176.329 176.600 0.244 0.000 0.919 29 E CA -0.299 56.245 56.400 0.240 0.000 0.760 29 E CB 0.564 30.351 29.700 0.145 0.000 1.106 29 E HN 0.726 nan 8.360 nan 0.000 0.408 30 E N 4.683 124.981 120.200 0.163 0.000 2.366 30 E HA 0.031 4.381 4.350 0.001 0.000 0.266 30 E C 0.722 177.271 176.600 -0.085 0.000 1.015 30 E CA 0.175 56.474 56.400 -0.169 0.000 0.906 30 E CB 0.483 30.088 29.700 -0.159 0.000 0.979 30 E HN 0.692 nan 8.360 nan 0.000 0.443 31 I N 1.888 122.404 120.570 -0.090 0.000 4.439 31 I HA 0.358 4.529 4.170 0.001 0.000 0.331 31 I C -0.733 175.425 176.117 0.068 0.000 1.345 31 I CA -0.573 60.732 61.300 0.008 0.000 1.193 31 I CB 0.549 38.575 38.000 0.044 0.000 1.221 31 I HN 0.395 nan 8.210 nan 0.000 0.429 32 Y N 0.798 120.991 120.300 -0.179 0.000 2.592 32 Y HA 0.689 5.239 4.550 -0.001 0.000 0.334 32 Y C -1.503 174.195 175.900 -0.338 0.000 1.136 32 Y CA -0.969 56.968 58.100 -0.272 0.000 1.042 32 Y CB 2.124 40.326 38.460 -0.431 0.000 1.325 32 Y HN -0.010 nan 8.280 nan 0.000 0.457 33 S N 3.295 118.418 115.700 -0.961 0.000 2.626 33 S HA 0.684 5.155 4.470 0.001 0.000 0.275 33 S C -1.775 172.331 174.600 -0.822 0.000 1.175 33 S CA -0.316 57.486 58.200 -0.664 0.000 0.982 33 S CB 1.086 64.074 63.200 -0.353 0.000 1.093 33 S HN 0.824 nan 8.310 nan 0.000 0.472 34 S N 2.661 118.011 115.700 -0.583 0.000 2.661 34 S HA 1.016 5.487 4.470 0.001 0.000 0.285 34 S C -0.265 174.252 174.600 -0.138 0.000 1.138 34 S CA 0.443 58.417 58.200 -0.377 0.000 0.855 34 S CB 1.453 64.467 63.200 -0.310 0.000 1.136 34 S HN 2.087 nan 8.310 nan 0.000 0.484 35 G N 1.465 110.231 108.800 -0.057 0.000 2.362 35 G HA2 0.351 4.312 3.960 0.001 0.000 0.656 35 G HA3 0.351 4.312 3.960 0.001 0.000 0.656 35 G C -2.052 172.866 174.900 0.030 0.000 1.376 35 G CA -0.194 44.911 45.100 0.007 0.000 0.971 35 G HN 0.850 nan 8.290 nan 0.000 0.636 36 D N -0.422 120.020 120.400 0.070 0.000 2.251 36 D HA 0.204 4.845 4.640 0.001 0.000 0.210 36 D C 0.962 177.326 176.300 0.107 0.000 1.304 36 D CA -0.569 53.488 54.000 0.095 0.000 0.912 36 D CB 0.778 41.674 40.800 0.159 0.000 1.553 36 D HN 0.413 nan 8.370 nan 0.000 0.526 37 K N 0.343 120.784 120.400 0.069 0.000 2.147 37 K HA -0.071 4.249 4.320 0.001 0.000 0.205 37 K C 1.651 178.296 176.600 0.074 0.000 1.049 37 K CA 1.596 57.918 56.287 0.059 0.000 0.936 37 K CB 0.052 32.576 32.500 0.040 0.000 0.722 37 K HN 0.518 nan 8.250 nan 0.000 0.446 38 T N -1.929 112.681 114.554 0.093 0.000 3.160 38 T HA -0.048 4.303 4.350 0.001 0.000 0.257 38 T C 0.816 175.637 174.700 0.201 0.000 1.147 38 T CA 0.283 62.446 62.100 0.105 0.000 1.064 38 T CB -0.094 68.819 68.868 0.074 0.000 0.949 38 T HN 0.078 nan 8.240 nan 0.000 0.526 39 F N 1.466 121.417 119.950 0.001 0.000 2.775 39 F HA 0.486 5.017 4.527 0.007 0.000 0.313 39 F C 0.584 176.387 175.800 0.006 0.000 1.121 39 F CA -1.498 56.503 58.000 0.003 0.000 1.206 39 F CB 0.046 39.046 39.000 -0.000 0.000 1.052 39 F HN 0.146 nan 8.300 nan 0.000 0.524 40 S N 1.594 117.281 115.700 -0.022 0.000 3.559 40 S HA -0.213 4.258 4.470 0.001 0.000 0.369 40 S C -0.290 174.242 174.600 -0.114 0.000 0.987 40 S CA 0.665 58.813 58.200 -0.086 0.000 1.187 40 S CB -1.784 61.339 63.200 -0.129 0.000 0.914 40 S HN 0.363 nan 8.310 nan 0.000 0.480 41 L N 1.168 122.372 121.223 -0.032 0.000 2.356 41 L HA 0.402 4.742 4.340 0.001 0.000 0.277 41 L C 0.586 177.473 176.870 0.028 0.000 0.996 41 L CA -0.540 54.297 54.840 -0.005 0.000 0.822 41 L CB 1.910 44.004 42.059 0.058 0.000 1.256 41 L HN 0.131 nan 8.230 nan 0.000 0.413 42 S N 2.173 117.891 115.700 0.029 0.000 2.563 42 S HA 0.089 4.560 4.470 0.001 0.000 0.284 42 S C -0.084 174.548 174.600 0.053 0.000 1.331 42 S CA -0.099 58.128 58.200 0.045 0.000 1.047 42 S CB 0.322 63.555 63.200 0.055 0.000 0.859 42 S HN 0.384 nan 8.310 nan 0.000 0.514 43 K N 2.777 123.211 120.400 0.055 0.000 2.201 43 K HA 0.339 4.659 4.320 0.001 0.000 0.278 43 K C 0.082 176.728 176.600 0.077 0.000 1.027 43 K CA -0.403 55.913 56.287 0.048 0.000 0.909 43 K CB 0.745 33.272 32.500 0.045 0.000 1.062 43 K HN 0.720 nan 8.250 nan 0.000 0.465 44 E N 2.175 122.410 120.200 0.059 0.000 2.390 44 E HA 0.417 4.768 4.350 0.001 0.000 0.277 44 E C -1.399 175.235 176.600 0.058 0.000 0.939 44 E CA -1.152 55.323 56.400 0.125 0.000 0.769 44 E CB 1.922 31.738 29.700 0.193 0.000 1.251 44 E HN 0.274 nan 8.360 nan 0.000 0.450 45 K N 1.805 122.316 120.400 0.185 0.000 2.426 45 K HA 0.472 4.793 4.320 0.001 0.000 0.251 45 K C -1.243 175.578 176.600 0.368 0.000 0.941 45 K CA -0.699 55.628 56.287 0.066 0.000 0.808 45 K CB 2.045 34.543 32.500 -0.003 0.000 1.265 45 K HN 0.402 nan 8.250 nan 0.000 0.432 46 F N 2.037 121.987 119.950 -0.001 0.000 2.450 46 F HA 0.522 5.048 4.527 -0.001 0.000 0.332 46 F C -0.211 175.468 175.800 -0.202 0.000 1.093 46 F CA -1.039 57.046 58.000 0.141 0.000 1.003 46 F CB 1.115 40.248 39.000 0.220 0.000 1.151 46 F HN 0.312 nan 8.300 nan 0.000 0.474 47 F N 1.981 122.187 119.950 0.426 0.000 2.620 47 F HA 0.621 5.147 4.527 -0.001 0.000 0.320 47 F C -0.744 175.192 175.800 0.227 0.000 1.069 47 F CA -0.919 57.239 58.000 0.265 0.000 0.953 47 F CB 1.855 40.976 39.000 0.202 0.000 1.322 47 F HN 0.107 nan 8.300 nan 0.000 0.479 48 L N 2.784 124.224 121.223 0.362 0.000 2.365 48 L HA 0.646 4.986 4.340 0.001 0.000 0.273 48 L C -1.123 175.865 176.870 0.196 0.000 1.000 48 L CA -0.582 54.401 54.840 0.239 0.000 0.819 48 L CB 2.169 44.320 42.059 0.154 0.000 1.284 48 L HN 0.489 nan 8.230 nan 0.000 0.418 49 I N 3.454 124.116 120.570 0.153 0.000 2.531 49 I HA 0.291 4.461 4.170 0.001 0.000 0.283 49 I C 0.387 176.576 176.117 0.121 0.000 1.083 49 I CA -0.478 60.860 61.300 0.063 0.000 1.071 49 I CB 1.845 39.758 38.000 -0.144 0.000 1.210 49 I HN 0.830 nan 8.210 nan 0.000 0.450 50 A N 4.378 127.265 122.820 0.111 0.000 2.791 50 A HA -0.082 4.238 4.320 0.001 0.000 0.292 50 A C 1.419 179.081 177.584 0.129 0.000 1.487 50 A CA 1.163 53.277 52.037 0.129 0.000 0.760 50 A CB -1.828 17.277 19.000 0.175 0.000 1.031 50 A HN 1.995 nan 8.150 nan 0.000 0.503 51 G N -2.856 106.014 108.800 0.118 0.000 2.184 51 G HA2 -0.225 3.736 3.960 0.001 0.000 0.264 51 G HA3 -0.225 3.736 3.960 0.001 0.000 0.264 51 G C 0.102 175.087 174.900 0.142 0.000 0.975 51 G CA 0.584 45.750 45.100 0.110 0.000 0.642 51 G HN 1.532 nan 8.290 nan 0.000 0.536 52 L N -0.466 120.866 121.223 0.182 0.000 2.292 52 L HA 0.490 4.831 4.340 0.001 0.000 0.284 52 L C 0.530 177.576 176.870 0.293 0.000 1.065 52 L CA -1.199 53.774 54.840 0.222 0.000 0.806 52 L CB 0.868 43.075 42.059 0.247 0.000 1.175 52 L HN 0.196 nan 8.230 nan 0.000 0.431 53 W N 6.502 127.843 121.300 0.068 0.000 2.481 53 W HA 0.361 5.023 4.660 0.002 0.000 0.320 53 W C -0.982 175.576 176.519 0.065 0.000 1.209 53 W CA -0.915 56.450 57.345 0.034 0.000 1.400 53 W CB 0.197 29.632 29.460 -0.041 0.000 1.361 53 W HN 0.173 nan 8.180 nan 0.000 0.456 54 I N 7.521 128.318 120.570 0.377 0.000 2.412 54 I HA 0.209 4.380 4.170 0.001 0.000 0.296 54 I C 0.048 176.345 176.117 0.300 0.000 0.987 54 I CA -1.012 60.429 61.300 0.235 0.000 1.180 54 I CB 0.682 38.840 38.000 0.264 0.000 1.340 54 I HN 0.381 nan 8.210 nan 0.000 0.455 55 C N 8.415 127.791 119.300 0.126 0.000 2.408 55 C HA 0.783 5.244 4.460 0.001 0.000 0.321 55 C C -0.125 175.035 174.990 0.282 0.000 1.245 55 C CA -0.477 58.692 59.018 0.253 0.000 1.523 55 C CB 0.104 27.859 27.740 0.026 0.000 2.178 55 C HN 0.696 nan 8.230 nan 0.000 0.488 56 I N 4.282 125.094 120.570 0.405 0.000 2.509 56 I HA 0.699 4.870 4.170 0.001 0.000 0.293 56 I C -0.777 175.509 176.117 0.283 0.000 1.020 56 I CA -0.825 60.663 61.300 0.312 0.000 1.088 56 I CB 1.761 39.973 38.000 0.353 0.000 1.267 56 I HN 0.740 nan 8.210 nan 0.000 0.430 57 M N 4.142 123.870 119.600 0.213 0.000 2.457 57 M HA 0.399 4.880 4.480 0.001 0.000 0.300 57 M C -0.756 175.633 176.300 0.149 0.000 1.141 57 M CA -0.493 54.913 55.300 0.177 0.000 0.901 57 M CB 2.571 35.263 32.600 0.153 0.000 1.687 57 M HN 0.850 nan 8.290 nan 0.000 0.449 58 E N 2.144 122.419 120.200 0.124 0.000 2.376 58 E HA 0.501 4.851 4.350 0.001 0.000 0.266 58 E C -0.402 176.251 176.600 0.088 0.000 1.009 58 E CA 0.395 56.856 56.400 0.102 0.000 0.902 58 E CB 0.653 30.402 29.700 0.082 0.000 0.972 58 E HN 0.831 nan 8.360 nan 0.000 0.439 59 G N 3.630 112.480 108.800 0.083 0.000 2.325 59 G HA2 0.031 3.991 3.960 0.001 0.000 0.295 59 G HA3 0.031 3.991 3.960 0.001 0.000 0.295 59 G C -1.362 173.575 174.900 0.061 0.000 1.274 59 G CA -0.869 44.271 45.100 0.067 0.000 0.857 59 G HN 0.526 nan 8.290 nan 0.000 0.499 60 D N 0.355 120.782 120.400 0.046 0.000 2.368 60 D HA 0.484 5.124 4.640 0.001 0.000 0.240 60 D C 0.600 176.915 176.300 0.025 0.000 1.169 60 D CA 0.454 54.472 54.000 0.030 0.000 0.906 60 D CB 1.185 41.995 40.800 0.017 0.000 1.187 60 D HN 0.259 nan 8.370 nan 0.000 0.435 61 S N 0.087 115.788 115.700 0.002 0.000 2.616 61 S HA 0.316 4.787 4.470 0.001 0.000 0.277 61 S C 0.404 174.957 174.600 -0.078 0.000 1.234 61 S CA -0.802 57.373 58.200 -0.042 0.000 1.028 61 S CB 0.691 63.874 63.200 -0.029 0.000 0.988 61 S HN 0.225 nan 8.310 nan 0.000 0.522 62 L N 2.564 123.688 121.223 -0.165 0.000 2.525 62 L HA -0.015 4.326 4.340 0.001 0.000 0.278 62 L C 1.649 178.469 176.870 -0.084 0.000 1.218 62 L CA 0.196 54.960 54.840 -0.127 0.000 0.878 62 L CB 0.163 42.115 42.059 -0.179 0.000 1.127 62 L HN 0.793 nan 8.230 nan 0.000 0.492 63 Q N 1.489 121.257 119.800 -0.053 0.000 2.297 63 Q HA 0.011 4.351 4.340 0.001 0.000 0.204 63 Q C -0.267 175.704 176.000 -0.048 0.000 0.962 63 Q CA 0.795 56.573 55.803 -0.042 0.000 0.879 63 Q CB 0.345 29.067 28.738 -0.027 0.000 0.947 63 Q HN 0.528 nan 8.270 nan 0.000 0.462 64 E N -0.208 119.960 120.200 -0.053 0.000 2.412 64 E HA 0.357 4.707 4.350 0.001 0.000 0.279 64 E C -1.043 175.522 176.600 -0.059 0.000 0.984 64 E CA -0.536 55.829 56.400 -0.057 0.000 0.788 64 E CB 1.439 31.118 29.700 -0.035 0.000 1.277 64 E HN 0.037 nan 8.360 nan 0.000 0.455 65 R N 0.303 120.754 120.500 -0.083 0.000 2.428 65 R HA 0.643 4.984 4.340 0.001 0.000 0.294 65 R C 0.304 176.646 176.300 0.070 0.000 1.000 65 R CA -0.302 55.772 56.100 -0.043 0.000 0.960 65 R CB 1.259 31.372 30.300 -0.312 0.000 1.076 65 R HN 0.671 nan 8.270 nan 0.000 0.475 66 T N -2.213 112.444 114.554 0.170 0.000 2.804 66 T HA 0.154 4.504 4.350 0.001 0.000 0.290 66 T C -0.243 174.616 174.700 0.264 0.000 1.099 66 T CA -0.646 61.555 62.100 0.167 0.000 1.011 66 T CB 0.748 69.674 68.868 0.097 0.000 1.291 66 T HN 0.579 nan 8.240 nan 0.000 0.523 67 Y N 0.837 121.182 120.300 0.076 0.000 2.466 67 Y HA 0.369 4.919 4.550 0.000 0.000 0.272 67 Y C 0.605 176.584 175.900 0.132 0.000 1.169 67 Y CA -1.151 56.998 58.100 0.082 0.000 1.285 67 Y CB -0.483 37.992 38.460 0.025 0.000 1.078 67 Y HN 0.509 nan 8.280 nan 0.000 0.523 68 N N 2.735 121.413 118.700 -0.036 0.000 2.458 68 N HA 0.029 4.770 4.740 0.001 0.000 0.258 68 N C -0.480 174.910 175.510 -0.200 0.000 1.219 68 N CA 0.904 53.843 53.050 -0.184 0.000 0.902 68 N CB 0.234 38.656 38.487 -0.108 0.000 1.076 68 N HN 0.530 nan 8.380 nan 0.000 0.455 69 H N -0.738 118.123 119.070 -0.348 0.000 2.932 69 H HA 0.459 5.015 4.556 0.000 0.000 0.307 69 H C -1.283 173.810 175.328 -0.391 0.000 1.391 69 H CA -0.746 55.072 56.048 -0.384 0.000 1.130 69 H CB 0.813 30.347 29.762 -0.380 0.000 1.836 69 H HN 0.254 nan 8.280 nan 0.000 0.522 70 I N 1.089 121.484 120.570 -0.292 0.000 2.509 70 I HA 0.598 4.769 4.170 0.001 0.000 0.293 70 I C -0.347 175.610 176.117 -0.266 0.000 1.020 70 I CA -0.880 60.192 61.300 -0.379 0.000 1.088 70 I CB 1.922 39.620 38.000 -0.503 0.000 1.267 70 I HN 0.749 nan 8.210 nan 0.000 0.430 71 A N 6.165 128.794 122.820 -0.318 0.000 2.335 71 A HA 0.790 5.110 4.320 0.001 0.000 0.304 71 A C -1.116 176.287 177.584 -0.302 0.000 1.118 71 A CA -0.327 51.590 52.037 -0.200 0.000 0.757 71 A CB 0.535 19.461 19.000 -0.124 0.000 1.188 71 A HN 0.513 nan 8.150 nan 0.000 0.460 72 F N 0.569 120.553 119.950 0.056 0.000 2.403 72 F HA 0.504 5.031 4.527 -0.000 0.000 0.326 72 F C 0.886 176.725 175.800 0.064 0.000 1.081 72 F CA -0.049 57.992 58.000 0.068 0.000 1.041 72 F CB 1.465 40.549 39.000 0.139 0.000 1.234 72 F HN 0.619 nan 8.300 nan 0.000 0.503 73 Q N 3.470 123.413 119.800 0.237 0.000 2.271 73 Q HA 0.632 4.972 4.340 0.001 0.000 0.258 73 Q C -0.998 175.064 176.000 0.103 0.000 0.936 73 Q CA -0.543 55.346 55.803 0.144 0.000 0.909 73 Q CB 1.326 30.132 28.738 0.115 0.000 1.253 73 Q HN 0.702 nan 8.270 nan 0.000 0.440 74 I N -0.706 119.887 120.570 0.038 0.000 3.206 74 I HA 0.509 4.679 4.170 0.001 0.000 0.313 74 I C -0.804 175.330 176.117 0.030 0.000 1.103 74 I CA -1.320 60.001 61.300 0.034 0.000 0.985 74 I CB 1.942 39.910 38.000 -0.053 0.000 1.240 74 I HN 0.392 nan 8.210 nan 0.000 0.464 75 Q N 1.356 121.194 119.800 0.062 0.000 2.260 75 Q HA 0.248 4.589 4.340 0.001 0.000 0.242 75 Q C 1.077 177.090 176.000 0.022 0.000 0.932 75 Q CA 0.072 55.895 55.803 0.034 0.000 0.891 75 Q CB 1.670 30.435 28.738 0.044 0.000 1.222 75 Q HN 0.898 nan 8.270 nan 0.000 0.453 76 S N 0.675 116.372 115.700 -0.004 0.000 2.442 76 S HA -0.173 4.297 4.470 0.001 0.000 0.236 76 S C 0.903 175.509 174.600 0.010 0.000 1.007 76 S CA 1.339 59.532 58.200 -0.011 0.000 0.965 76 S CB 0.014 63.201 63.200 -0.021 0.000 0.773 76 S HN 0.552 nan 8.310 nan 0.000 0.504 77 E N 1.586 121.797 120.200 0.017 0.000 2.358 77 E HA 0.044 4.395 4.350 0.001 0.000 0.195 77 E C 1.741 178.356 176.600 0.026 0.000 1.010 77 E CA 0.881 57.291 56.400 0.015 0.000 0.856 77 E CB -0.241 29.465 29.700 0.009 0.000 0.795 77 E HN 0.748 nan 8.360 nan 0.000 0.504 78 E N 0.095 120.333 120.200 0.062 0.000 2.385 78 E HA -0.008 4.343 4.350 0.001 0.000 0.194 78 E C 1.709 178.418 176.600 0.181 0.000 1.013 78 E CA 0.149 56.616 56.400 0.111 0.000 0.866 78 E CB 0.239 30.077 29.700 0.230 0.000 0.832 78 E HN 0.019 nan 8.360 nan 0.000 0.500 79 V N 2.278 122.265 119.914 0.121 0.000 2.313 79 V HA -0.345 3.775 4.120 0.001 0.000 0.253 79 V C 1.751 177.894 176.094 0.082 0.000 1.070 79 V CA 2.153 64.510 62.300 0.095 0.000 1.057 79 V CB -0.384 31.460 31.823 0.034 0.000 0.653 79 V HN 0.305 nan 8.190 nan 0.000 0.450 80 D N -0.313 120.111 120.400 0.041 0.000 2.120 80 D HA -0.127 4.514 4.640 0.001 0.000 0.202 80 D C 2.204 178.495 176.300 -0.016 0.000 0.972 80 D CA 1.453 55.460 54.000 0.010 0.000 0.837 80 D CB -0.231 40.567 40.800 -0.004 0.000 0.989 80 D HN 0.768 nan 8.370 nan 0.000 0.469 81 E N 0.054 120.222 120.200 -0.053 0.000 2.118 81 E HA -0.227 4.124 4.350 0.001 0.000 0.195 81 E C 1.921 178.416 176.600 -0.175 0.000 0.992 81 E CA 1.006 57.323 56.400 -0.138 0.000 0.804 81 E CB -0.628 28.945 29.700 -0.211 0.000 0.741 81 E HN 0.424 nan 8.360 nan 0.000 0.458 82 Y N 1.839 122.070 120.300 -0.114 0.000 2.184 82 Y HA -0.140 4.411 4.550 0.001 0.000 0.290 82 Y C 2.867 178.651 175.900 -0.194 0.000 1.129 82 Y CA 1.640 59.638 58.100 -0.171 0.000 1.144 82 Y CB -0.267 38.096 38.460 -0.162 0.000 0.995 82 Y HN 0.009 nan 8.280 nan 0.000 0.513 83 T N -0.303 114.271 114.554 0.034 0.000 2.685 83 T HA -0.267 4.083 4.350 0.001 0.000 0.268 83 T C 1.641 176.303 174.700 -0.062 0.000 1.034 83 T CA 1.844 63.924 62.100 -0.033 0.000 1.149 83 T CB -0.270 68.594 68.868 -0.006 0.000 0.860 83 T HN 0.201 nan 8.240 nan 0.000 0.449 84 E N 0.957 121.123 120.200 -0.058 0.000 2.047 84 E HA -0.033 4.317 4.350 0.001 0.000 0.191 84 E C 2.381 178.927 176.600 -0.091 0.000 0.987 84 E CA 1.192 57.552 56.400 -0.067 0.000 0.799 84 E CB -0.123 29.537 29.700 -0.066 0.000 0.752 84 E HN 0.392 nan 8.360 nan 0.000 0.449 85 R N -0.046 120.381 120.500 -0.121 0.000 2.097 85 R HA -0.119 4.222 4.340 0.001 0.000 0.236 85 R C 2.564 178.770 176.300 -0.155 0.000 1.135 85 R CA 1.866 57.880 56.100 -0.144 0.000 0.934 85 R CB -0.648 29.540 30.300 -0.188 0.000 0.846 85 R HN 0.253 nan 8.270 nan 0.000 0.431 86 I N 0.927 121.371 120.570 -0.210 0.000 2.315 86 I HA -0.337 3.834 4.170 0.001 0.000 0.251 86 I C 2.609 178.639 176.117 -0.146 0.000 1.125 86 I CA 1.349 62.484 61.300 -0.276 0.000 1.392 86 I CB -0.297 37.429 38.000 -0.457 0.000 1.065 86 I HN 0.229 nan 8.210 nan 0.000 0.424 87 K N 1.355 121.694 120.400 -0.102 0.000 2.001 87 K HA -0.162 4.159 4.320 0.001 0.000 0.208 87 K C 2.253 178.835 176.600 -0.029 0.000 1.048 87 K CA 1.466 57.725 56.287 -0.048 0.000 0.932 87 K CB -0.146 32.331 32.500 -0.037 0.000 0.715 87 K HN 0.266 nan 8.250 nan 0.000 0.437 88 A N 1.134 123.929 122.820 -0.042 0.000 2.024 88 A HA -0.099 4.221 4.320 0.001 0.000 0.220 88 A C 1.889 179.468 177.584 -0.009 0.000 1.164 88 A CA 1.172 53.193 52.037 -0.027 0.000 0.643 88 A CB -0.523 18.453 19.000 -0.041 0.000 0.806 88 A HN 0.355 nan 8.150 nan 0.000 0.451 89 L N -0.875 120.338 121.223 -0.016 0.000 2.610 89 L HA 0.129 4.470 4.340 0.001 0.000 0.232 89 L C 1.738 178.660 176.870 0.087 0.000 1.149 89 L CA 0.428 55.286 54.840 0.029 0.000 0.872 89 L CB -0.512 41.549 42.059 0.002 0.000 0.992 89 L HN 0.568 nan 8.230 nan 0.000 0.447 90 G N 0.133 108.971 108.800 0.064 0.000 2.166 90 G HA2 -0.279 3.682 3.960 0.001 0.000 0.260 90 G HA3 -0.279 3.682 3.960 0.001 0.000 0.260 90 G C 0.340 175.323 174.900 0.137 0.000 0.986 90 G CA 0.270 45.427 45.100 0.094 0.000 0.683 90 G HN 0.174 nan 8.290 nan 0.000 0.527 91 V N 1.992 121.979 119.914 0.122 0.000 2.508 91 V HA 0.332 4.453 4.120 0.001 0.000 0.281 91 V C 0.993 177.162 176.094 0.125 0.000 1.041 91 V CA 0.005 62.396 62.300 0.153 0.000 1.016 91 V CB 1.191 33.082 31.823 0.113 0.000 0.984 91 V HN 0.599 nan 8.190 nan 0.000 0.478 92 E N 6.355 126.661 120.200 0.177 0.000 2.344 92 E HA 0.363 4.714 4.350 0.001 0.000 0.270 92 E C -0.812 175.928 176.600 0.234 0.000 1.021 92 E CA -0.292 56.215 56.400 0.179 0.000 0.887 92 E CB 0.849 30.661 29.700 0.187 0.000 0.997 92 E HN 0.601 nan 8.360 nan 0.000 0.429 93 M N 2.800 122.513 119.600 0.188 0.000 2.383 93 M HA 0.333 4.813 4.480 0.001 0.000 0.325 93 M C -0.289 176.138 176.300 0.212 0.000 1.092 93 M CA -1.182 54.254 55.300 0.227 0.000 0.961 93 M CB 2.027 34.710 32.600 0.138 0.000 1.672 93 M HN 0.306 nan 8.290 nan 0.000 0.438 94 K N 3.114 123.664 120.400 0.251 0.000 2.295 94 K HA 0.396 4.717 4.320 0.001 0.000 0.270 94 K C -2.258 174.436 176.600 0.157 0.000 1.011 94 K CA -1.295 55.110 56.287 0.195 0.000 0.953 94 K CB 0.014 32.627 32.500 0.188 0.000 0.956 94 K HN 0.439 nan 8.250 nan 0.000 0.477 95 P HA 0.093 nan 4.420 nan 0.000 0.275 95 P C -0.213 177.139 177.300 0.086 0.000 1.228 95 P CA -0.297 62.855 63.100 0.086 0.000 0.786 95 P CB 0.643 32.378 31.700 0.059 0.000 0.927 96 E N 2.354 122.608 120.200 0.092 0.000 2.760 96 E HA -0.112 4.239 4.350 0.001 0.000 0.268 96 E C 0.408 177.044 176.600 0.061 0.000 0.935 96 E CA 0.947 57.406 56.400 0.098 0.000 0.960 96 E CB 0.409 30.157 29.700 0.081 0.000 0.931 96 E HN 0.352 nan 8.360 nan 0.000 0.483 97 R N 3.047 123.585 120.500 0.064 0.000 2.528 97 R HA 0.305 4.646 4.340 0.001 0.000 0.271 97 R C -2.023 174.289 176.300 0.020 0.000 1.056 97 R CA -1.702 54.397 56.100 -0.001 0.000 1.117 97 R CB -0.105 30.165 30.300 -0.050 0.000 1.085 97 R HN 0.247 nan 8.270 nan 0.000 0.530 98 P HA -0.024 nan 4.420 nan 0.000 0.262 98 P C -0.631 176.685 177.300 0.028 0.000 1.182 98 P CA 0.564 63.668 63.100 0.006 0.000 0.761 98 P CB 0.560 32.253 31.700 -0.012 0.000 0.795 99 R N 1.225 121.747 120.500 0.037 0.000 2.902 99 R HA 0.728 5.068 4.340 0.001 0.000 0.258 99 R C -1.085 175.239 176.300 0.041 0.000 1.071 99 R CA -1.123 55.007 56.100 0.050 0.000 1.024 99 R CB 1.720 32.056 30.300 0.059 0.000 1.184 99 R HN 0.171 nan 8.270 nan 0.000 0.492 100 V N 1.585 121.527 119.914 0.048 0.000 2.588 100 V HA 0.163 4.283 4.120 0.001 0.000 0.304 100 V C -0.130 175.992 176.094 0.046 0.000 1.042 100 V CA -0.938 61.388 62.300 0.042 0.000 0.877 100 V CB 1.604 33.452 31.823 0.042 0.000 0.996 100 V HN 0.648 nan 8.190 nan 0.000 0.425 101 Q N 2.268 122.092 119.800 0.040 0.000 2.320 101 Q HA 0.227 4.567 4.340 0.001 0.000 0.311 101 Q C 0.985 177.012 176.000 0.045 0.000 1.083 101 Q CA 1.654 57.480 55.803 0.039 0.000 1.001 101 Q CB 0.355 29.113 28.738 0.033 0.000 1.074 101 Q HN 1.223 nan 8.270 nan 0.000 0.379 102 G N 3.895 112.723 108.800 0.047 0.000 3.435 102 G HA2 -0.223 3.738 3.960 0.001 0.000 0.197 102 G HA3 -0.223 3.738 3.960 0.001 0.000 0.197 102 G C -0.522 174.415 174.900 0.063 0.000 1.497 102 G CA -0.067 45.064 45.100 0.052 0.000 1.043 102 G HN 0.740 nan 8.290 nan 0.000 0.466 103 E N 2.008 122.255 120.200 0.078 0.000 2.415 103 E HA 0.452 4.803 4.350 0.001 0.000 0.263 103 E C 1.274 177.940 176.600 0.110 0.000 0.995 103 E CA -0.033 56.439 56.400 0.119 0.000 0.915 103 E CB 0.897 30.676 29.700 0.131 0.000 0.951 103 E HN 0.661 nan 8.360 nan 0.000 0.449 104 G N 3.494 112.351 108.800 0.095 0.000 2.199 104 G HA2 -0.076 3.884 3.960 0.001 0.000 0.364 104 G HA3 -0.076 3.884 3.960 0.001 0.000 0.364 104 G C 0.021 174.909 174.900 -0.020 0.000 1.465 104 G CA -0.285 44.784 45.100 -0.051 0.000 1.049 104 G HN 0.498 nan 8.290 nan 0.000 0.522 105 R N -0.920 119.510 120.500 -0.117 0.000 2.670 105 R HA 0.641 4.981 4.340 0.001 0.000 0.289 105 R C -0.918 175.376 176.300 -0.009 0.000 0.965 105 R CA -0.521 55.567 56.100 -0.020 0.000 0.899 105 R CB 1.668 31.956 30.300 -0.021 0.000 1.173 105 R HN 0.375 nan 8.270 nan 0.000 0.456 106 S N 1.840 117.597 115.700 0.095 0.000 2.568 106 S HA 0.651 5.121 4.470 0.001 0.000 0.293 106 S C -0.206 174.424 174.600 0.050 0.000 1.089 106 S CA -0.657 57.587 58.200 0.073 0.000 0.945 106 S CB 1.721 64.979 63.200 0.096 0.000 1.077 106 S HN 0.413 nan 8.310 nan 0.000 0.485 107 I N 2.804 123.361 120.570 -0.022 0.000 2.466 107 I HA 0.305 4.476 4.170 0.001 0.000 0.279 107 I C -1.489 174.728 176.117 0.166 0.000 1.033 107 I CA -0.448 60.921 61.300 0.115 0.000 1.123 107 I CB 0.747 38.812 38.000 0.109 0.000 1.237 107 I HN 0.553 nan 8.210 nan 0.000 0.460 108 Y N 6.640 127.065 120.300 0.208 0.000 2.308 108 Y HA 0.605 5.155 4.550 0.000 0.000 0.329 108 Y C -0.059 175.990 175.900 0.249 0.000 1.111 108 Y CA -0.338 57.806 58.100 0.072 0.000 1.179 108 Y CB 1.168 39.602 38.460 -0.044 0.000 1.201 108 Y HN 0.429 nan 8.280 nan 0.000 0.483 109 F N 0.145 120.171 119.950 0.126 0.000 2.688 109 F HA 0.578 5.105 4.527 0.001 0.000 0.308 109 F C -2.119 173.767 175.800 0.143 0.000 1.117 109 F CA -1.967 56.120 58.000 0.145 0.000 0.976 109 F CB 0.827 39.923 39.000 0.160 0.000 1.291 109 F HN 0.233 nan 8.300 nan 0.000 0.439 110 Y N 1.628 122.120 120.300 0.321 0.000 2.376 110 Y HA 0.375 4.925 4.550 0.001 0.000 0.325 110 Y C 0.514 176.486 175.900 0.120 0.000 1.199 110 Y CA -0.284 57.947 58.100 0.219 0.000 1.206 110 Y CB 1.050 39.583 38.460 0.121 0.000 1.229 110 Y HN 0.779 nan 8.280 nan 0.000 0.480 111 D N 0.102 120.578 120.400 0.127 0.000 2.475 111 D HA 0.063 4.704 4.640 0.001 0.000 0.286 111 D C -0.148 175.812 176.300 -0.567 0.000 1.205 111 D CA -0.219 53.353 54.000 -0.712 0.000 1.092 111 D CB -0.039 40.316 40.800 -0.743 0.000 1.147 111 D HN 0.431 nan 8.370 nan 0.000 0.575 112 F N -1.069 118.769 119.950 -0.186 0.000 2.664 112 F HA 0.296 4.822 4.527 -0.001 0.000 0.301 112 F C 0.641 176.425 175.800 -0.027 0.000 1.126 112 F CA -0.358 57.604 58.000 -0.064 0.000 1.373 112 F CB 0.203 39.165 39.000 -0.064 0.000 1.042 112 F HN -0.015 nan 8.300 nan 0.000 0.535 113 D N -0.298 120.142 120.400 0.066 0.000 2.636 113 D HA 0.034 4.675 4.640 0.001 0.000 0.270 113 D C -0.130 176.056 176.300 -0.190 0.000 1.430 113 D CA 0.097 54.079 54.000 -0.030 0.000 0.796 113 D CB 0.055 40.855 40.800 0.001 0.000 1.117 113 D HN 0.022 nan 8.370 nan 0.000 0.480 114 N N 1.077 119.737 118.700 -0.066 0.000 2.776 114 N HA -0.179 4.562 4.740 0.001 0.000 0.249 114 N C -0.637 174.936 175.510 0.106 0.000 1.111 114 N CA 0.770 53.793 53.050 -0.044 0.000 0.711 114 N CB -1.916 36.487 38.487 -0.140 0.000 1.065 114 N HN 0.551 nan 8.380 nan 0.000 0.556 115 H N -0.027 119.197 119.070 0.258 0.000 2.489 115 H HA 0.449 5.006 4.556 0.001 0.000 0.322 115 H C 0.240 175.622 175.328 0.090 0.000 1.091 115 H CA -0.753 55.360 56.048 0.108 0.000 1.291 115 H CB 1.309 31.089 29.762 0.030 0.000 1.436 115 H HN 0.060 nan 8.280 nan 0.000 0.480 116 L N 4.481 125.658 121.223 -0.077 0.000 2.265 116 L HA 0.341 4.681 4.340 0.001 0.000 0.288 116 L C -1.512 175.080 176.870 -0.464 0.000 1.058 116 L CA 0.077 54.636 54.840 -0.468 0.000 0.809 116 L CB -0.366 41.382 42.059 -0.519 0.000 1.179 116 L HN 0.436 nan 8.230 nan 0.000 0.429 117 F N 3.142 122.810 119.950 -0.471 0.000 2.541 117 F HA 0.662 5.189 4.527 -0.000 0.000 0.331 117 F C 0.119 175.452 175.800 -0.778 0.000 1.057 117 F CA -0.541 57.145 58.000 -0.523 0.000 0.975 117 F CB 1.620 40.322 39.000 -0.497 0.000 1.246 117 F HN 0.472 nan 8.300 nan 0.000 0.484 118 E N 1.531 121.569 120.200 -0.271 0.000 2.335 118 E HA 0.408 4.759 4.350 0.001 0.000 0.280 118 E C -2.081 174.547 176.600 0.048 0.000 0.918 118 E CA -0.544 55.659 56.400 -0.329 0.000 0.765 118 E CB 1.834 31.101 29.700 -0.721 0.000 1.218 118 E HN 0.583 nan 8.360 nan 0.000 0.425 119 L N 3.980 125.274 121.223 0.118 0.000 2.287 119 L HA 0.401 4.742 4.340 0.001 0.000 0.287 119 L C -0.583 176.308 176.870 0.036 0.000 1.022 119 L CA -0.765 54.134 54.840 0.099 0.000 0.814 119 L CB 1.083 43.108 42.059 -0.056 0.000 1.217 119 L HN 0.523 nan 8.230 nan 0.000 0.420 120 H N 3.089 122.130 119.070 -0.050 0.000 2.481 120 H HA 0.584 5.141 4.556 0.001 0.000 0.333 120 H C -0.535 174.782 175.328 -0.019 0.000 1.066 120 H CA -0.542 55.473 56.048 -0.056 0.000 1.209 120 H CB 1.718 31.445 29.762 -0.059 0.000 1.445 120 H HN 0.612 nan 8.280 nan 0.000 0.488 121 A N 4.181 126.706 122.820 -0.491 0.000 2.366 121 A HA 0.657 4.977 4.320 0.001 0.000 0.322 121 A C 0.106 177.401 177.584 -0.483 0.000 1.397 121 A CA 0.272 52.107 52.037 -0.336 0.000 0.984 121 A CB -0.620 18.273 19.000 -0.179 0.000 1.149 121 A HN 1.125 nan 8.150 nan 0.000 0.540 122 G N 1.278 109.905 108.800 -0.289 0.000 2.307 122 G HA2 0.478 4.438 3.960 0.001 0.000 0.348 122 G HA3 0.478 4.438 3.960 0.001 0.000 0.348 122 G C -0.430 174.490 174.900 0.032 0.000 1.603 122 G CA -0.215 44.800 45.100 -0.141 0.000 0.961 122 G HN 1.489 nan 8.290 nan 0.000 0.686 123 T N -0.414 114.173 114.554 0.056 0.000 2.862 123 T HA 0.579 4.930 4.350 0.001 0.000 0.276 123 T C 1.615 176.366 174.700 0.086 0.000 0.974 123 T CA 0.108 62.254 62.100 0.075 0.000 0.966 123 T CB 1.530 70.425 68.868 0.046 0.000 1.072 123 T HN 1.364 nan 8.240 nan 0.000 0.538 124 L N 0.720 121.978 121.223 0.058 0.000 2.027 124 L HA 0.059 4.400 4.340 0.001 0.000 0.206 124 L C 2.433 179.327 176.870 0.040 0.000 1.074 124 L CA 1.898 56.761 54.840 0.038 0.000 0.745 124 L CB -1.365 40.702 42.059 0.013 0.000 0.898 124 L HN 0.770 nan 8.230 nan 0.000 0.433 125 E N 0.337 120.561 120.200 0.039 0.000 2.086 125 E HA -0.262 4.088 4.350 0.001 0.000 0.200 125 E C 2.096 178.724 176.600 0.047 0.000 1.012 125 E CA 1.992 58.416 56.400 0.040 0.000 0.812 125 E CB -0.357 29.363 29.700 0.034 0.000 0.743 125 E HN 0.637 nan 8.360 nan 0.000 0.453 126 E N -0.141 120.087 120.200 0.048 0.000 2.110 126 E HA -0.193 4.158 4.350 0.001 0.000 0.193 126 E C 2.163 178.798 176.600 0.059 0.000 0.988 126 E CA 1.019 57.448 56.400 0.049 0.000 0.804 126 E CB -0.070 29.656 29.700 0.043 0.000 0.745 126 E HN -0.020 nan 8.360 nan 0.000 0.458 127 R N 1.282 121.823 120.500 0.067 0.000 2.066 127 R HA -0.066 4.274 4.340 0.001 0.000 0.232 127 R C 2.054 178.385 176.300 0.051 0.000 1.131 127 R CA 1.226 57.364 56.100 0.063 0.000 0.955 127 R CB -0.470 29.863 30.300 0.055 0.000 0.851 127 R HN 0.140 nan 8.270 nan 0.000 0.432 128 L N 0.745 121.999 121.223 0.052 0.000 2.456 128 L HA -0.048 4.292 4.340 0.001 0.000 0.224 128 L C 2.307 179.261 176.870 0.140 0.000 1.148 128 L CA 0.824 55.719 54.840 0.092 0.000 0.825 128 L CB -0.477 41.636 42.059 0.090 0.000 0.937 128 L HN 0.269 nan 8.230 nan 0.000 0.450 129 K N 1.134 121.591 120.400 0.095 0.000 1.980 129 K HA -0.279 4.042 4.320 0.001 0.000 0.223 129 K C 2.315 178.973 176.600 0.096 0.000 1.052 129 K CA 1.852 58.188 56.287 0.082 0.000 0.974 129 K CB -0.211 32.324 32.500 0.058 0.000 0.734 129 K HN 0.072 nan 8.250 nan 0.000 0.447 130 R N -0.410 120.147 120.500 0.096 0.000 2.154 130 R HA -0.200 4.140 4.340 0.001 0.000 0.248 130 R C 0.785 177.169 176.300 0.139 0.000 1.155 130 R CA 1.155 57.313 56.100 0.096 0.000 0.979 130 R CB -0.403 29.951 30.300 0.090 0.000 0.869 130 R HN 0.262 nan 8.270 nan 0.000 0.452 131 Y N 0.000 120.309 120.300 0.015 0.000 2.660 131 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 131 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 131 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758