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 3ifn_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSQSIV HSNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGI YYcFQSSHVP DATA SEQUENCE LTFGAGTKLE LKGADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.282 176.300 -0.031 0.000 2.045 1 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 V N 1.343 121.239 119.914 -0.031 0.000 2.455 2 V HA 0.254 4.375 4.120 0.000 0.000 0.273 2 V C 0.179 176.274 176.094 0.003 0.000 1.045 2 V CA -0.470 61.818 62.300 -0.020 0.000 0.976 2 V CB 0.714 32.531 31.823 -0.010 0.000 0.993 2 V HN 0.425 nan 8.190 nan 0.000 0.475 3 L N 7.222 128.454 121.223 0.016 0.000 2.276 3 L HA 0.514 4.854 4.340 0.000 0.000 0.286 3 L C -0.082 176.816 176.870 0.047 0.000 1.061 3 L CA 0.219 55.081 54.840 0.035 0.000 0.807 3 L CB 1.065 43.145 42.059 0.035 0.000 1.177 3 L HN 0.506 nan 8.230 nan 0.000 0.429 4 M N 4.636 124.273 119.600 0.060 0.000 2.066 4 M HA 0.326 4.806 4.480 0.000 0.000 0.340 4 M C -0.427 175.929 176.300 0.094 0.000 1.053 4 M CA -0.163 55.180 55.300 0.071 0.000 0.983 4 M CB 0.732 33.363 32.600 0.052 0.000 1.520 4 M HN 0.519 nan 8.290 nan 0.000 0.428 5 T N 4.016 118.627 114.554 0.096 0.000 2.756 5 T HA 0.434 4.784 4.350 0.000 0.000 0.290 5 T C 0.163 174.935 174.700 0.120 0.000 0.985 5 T CA -0.479 61.679 62.100 0.097 0.000 0.955 5 T CB 1.053 69.968 68.868 0.077 0.000 0.930 5 T HN 0.499 nan 8.240 nan 0.000 0.451 6 Q N 1.986 121.864 119.800 0.129 0.000 2.222 6 Q HA 0.644 4.984 4.340 0.000 0.000 0.252 6 Q C -0.212 175.863 176.000 0.124 0.000 0.926 6 Q CA -0.843 55.057 55.803 0.161 0.000 0.899 6 Q CB 1.583 30.435 28.738 0.190 0.000 1.250 6 Q HN 0.750 nan 8.270 nan 0.000 0.441 7 T N -0.772 113.859 114.554 0.129 0.000 3.071 7 T HA 0.541 4.891 4.350 0.000 0.000 0.311 7 T C -2.830 171.915 174.700 0.076 0.000 1.042 7 T CA -1.830 60.321 62.100 0.085 0.000 1.028 7 T CB 1.874 70.782 68.868 0.067 0.000 1.068 7 T HN 0.270 nan 8.240 nan 0.000 0.451 8 P HA 0.449 nan 4.420 nan 0.000 0.284 8 P C 0.508 177.834 177.300 0.042 0.000 1.292 8 P CA -0.916 62.206 63.100 0.037 0.000 0.800 8 P CB 1.468 33.179 31.700 0.019 0.000 1.188 9 L N -1.306 119.931 121.223 0.024 0.000 2.375 9 L HA 0.123 4.463 4.340 0.000 0.000 0.215 9 L C 1.312 178.186 176.870 0.006 0.000 1.108 9 L CA 0.954 55.804 54.840 0.017 0.000 0.830 9 L CB -0.043 42.018 42.059 0.003 0.000 0.959 9 L HN 0.368 nan 8.230 nan 0.000 0.457 10 S N 0.315 116.015 115.700 -0.001 0.000 2.594 10 S HA 0.541 5.011 4.470 0.000 0.000 0.296 10 S C -1.211 173.401 174.600 0.020 0.000 1.124 10 S CA -0.501 57.702 58.200 0.004 0.000 1.011 10 S CB 1.581 64.759 63.200 -0.037 0.000 1.016 10 S HN 0.022 nan 8.310 nan 0.000 0.485 11 L N 7.371 128.620 121.223 0.043 0.000 2.442 11 L HA 0.629 4.969 4.340 0.000 0.000 0.261 11 L C -2.599 174.311 176.870 0.066 0.000 1.000 11 L CA -1.817 53.046 54.840 0.039 0.000 0.882 11 L CB 1.768 43.835 42.059 0.013 0.000 1.207 11 L HN 0.417 nan 8.230 nan 0.000 0.443 12 P HA 0.388 nan 4.420 nan 0.000 0.280 12 P C -1.096 176.255 177.300 0.086 0.000 1.244 12 P CA -0.147 63.032 63.100 0.132 0.000 0.784 12 P CB 1.620 33.444 31.700 0.207 0.000 0.913 13 V N -0.195 119.761 119.914 0.070 0.000 3.049 13 V HA 0.608 4.728 4.120 0.000 0.000 0.309 13 V C -0.280 175.827 176.094 0.023 0.000 1.148 13 V CA -0.893 61.427 62.300 0.033 0.000 0.990 13 V CB 1.835 33.661 31.823 0.004 0.000 1.039 13 V HN 0.389 nan 8.190 nan 0.000 0.430 14 S N 3.162 118.866 115.700 0.006 0.000 2.584 14 S HA 0.625 5.095 4.470 0.000 0.000 0.273 14 S C 0.035 174.627 174.600 -0.013 0.000 1.311 14 S CA -0.570 57.626 58.200 -0.007 0.000 1.034 14 S CB 0.848 64.041 63.200 -0.010 0.000 0.939 14 S HN 0.710 nan 8.310 nan 0.000 0.513 15 L N 2.262 123.476 121.223 -0.015 0.000 2.525 15 L HA 0.238 4.578 4.340 0.000 0.000 0.278 15 L C 1.601 178.456 176.870 -0.024 0.000 1.218 15 L CA 0.623 55.453 54.840 -0.017 0.000 0.878 15 L CB -0.361 41.690 42.059 -0.014 0.000 1.127 15 L HN 1.068 nan 8.230 nan 0.000 0.492 16 G N 1.386 110.166 108.800 -0.033 0.000 2.225 16 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 16 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 16 G C 0.149 175.021 174.900 -0.047 0.000 0.988 16 G CA -0.026 45.051 45.100 -0.039 0.000 0.625 16 G HN 0.615 nan 8.290 nan 0.000 0.527 17 D N 0.185 120.559 120.400 -0.044 0.000 2.411 17 D HA 0.494 5.134 4.640 0.000 0.000 0.251 17 D C 0.627 176.885 176.300 -0.071 0.000 1.201 17 D CA -0.064 53.907 54.000 -0.048 0.000 0.996 17 D CB 0.567 41.346 40.800 -0.035 0.000 1.101 17 D HN 0.444 nan 8.370 nan 0.000 0.504 18 Q N -0.123 119.633 119.800 -0.074 0.000 2.241 18 Q HA 0.577 4.917 4.340 0.000 0.000 0.254 18 Q C -1.524 174.416 176.000 -0.100 0.000 0.917 18 Q CA -0.820 54.923 55.803 -0.100 0.000 0.919 18 Q CB 1.235 29.918 28.738 -0.092 0.000 1.237 18 Q HN 0.442 nan 8.270 nan 0.000 0.434 19 A N 2.797 125.534 122.820 -0.138 0.000 2.330 19 A HA 0.602 4.923 4.320 0.000 0.000 0.327 19 A C -0.956 176.526 177.584 -0.171 0.000 1.155 19 A CA -0.542 51.409 52.037 -0.143 0.000 0.803 19 A CB 1.897 20.796 19.000 -0.168 0.000 1.208 19 A HN 0.593 nan 8.150 nan 0.000 0.477 20 S N 1.899 117.519 115.700 -0.134 0.000 2.519 20 S HA 0.705 5.175 4.470 0.000 0.000 0.309 20 S C -0.879 173.653 174.600 -0.113 0.000 1.100 20 S CA -0.470 57.651 58.200 -0.132 0.000 1.059 20 S CB 0.160 63.311 63.200 -0.081 0.000 1.008 20 S HN 0.519 nan 8.310 nan 0.000 0.478 21 I N 3.494 123.973 120.570 -0.151 0.000 2.436 21 I HA 0.373 4.543 4.170 0.000 0.000 0.289 21 I C -0.083 176.086 176.117 0.087 0.000 1.010 21 I CA -0.550 60.715 61.300 -0.058 0.000 1.098 21 I CB 2.255 40.177 38.000 -0.130 0.000 1.266 21 I HN 0.451 nan 8.210 nan 0.000 0.434 22 S N 4.373 120.178 115.700 0.175 0.000 2.525 22 S HA 0.472 4.942 4.470 0.000 0.000 0.290 22 S C -0.849 173.962 174.600 0.351 0.000 1.152 22 S CA -0.529 57.817 58.200 0.244 0.000 1.072 22 S CB 1.624 64.906 63.200 0.138 0.000 1.027 22 S HN 0.728 nan 8.310 nan 0.000 0.500 23 c N 4.572 123.418 118.600 0.409 0.000 2.446 23 c HA 0.694 5.264 4.570 0.000 0.000 0.329 23 c C -0.566 173.713 174.090 0.315 0.000 1.166 23 c CA -0.665 55.862 56.329 0.329 0.000 1.341 23 c CB 0.355 42.997 42.510 0.220 0.000 1.970 23 c HN 1.034 nan 8.230 nan 0.000 0.452 24 R N 4.233 124.859 120.500 0.209 0.000 2.480 24 R HA 0.643 4.983 4.340 0.000 0.000 0.306 24 R C -0.165 176.233 176.300 0.162 0.000 0.958 24 R CA 0.021 56.221 56.100 0.166 0.000 0.861 24 R CB 1.686 32.036 30.300 0.083 0.000 1.171 24 R HN 0.907 nan 8.270 nan 0.000 0.445 25 S N 2.041 117.865 115.700 0.207 0.000 2.562 25 S HA 0.068 4.538 4.470 0.000 0.000 0.275 25 S C 1.077 175.729 174.600 0.086 0.000 1.281 25 S CA -0.313 57.977 58.200 0.149 0.000 1.045 25 S CB 1.757 65.079 63.200 0.203 0.000 0.962 25 S HN 0.742 nan 8.310 nan 0.000 0.503 26 S N 1.187 116.919 115.700 0.054 0.000 2.481 26 S HA 0.007 4.477 4.470 0.000 0.000 0.231 26 S C 0.598 175.208 174.600 0.015 0.000 0.996 26 S CA 0.233 58.451 58.200 0.029 0.000 0.942 26 S CB -0.776 62.434 63.200 0.018 0.000 0.768 26 S HN 0.970 nan 8.310 nan 0.000 0.520 27 Q N -0.285 119.527 119.800 0.020 0.000 2.626 27 Q HA 0.584 4.924 4.340 0.000 0.000 0.300 27 Q C -0.908 175.121 176.000 0.049 0.000 0.988 27 Q CA -0.976 54.831 55.803 0.007 0.000 0.761 27 Q CB 0.934 29.645 28.738 -0.045 0.000 1.494 27 Q HN 0.009 nan 8.270 nan 0.000 0.439 28 S N 0.255 115.986 115.700 0.052 0.000 2.552 28 S HA 0.158 4.628 4.470 0.000 0.000 0.289 28 S C 0.606 175.326 174.600 0.200 0.000 1.304 28 S CA -0.329 57.938 58.200 0.111 0.000 1.063 28 S CB -0.205 63.050 63.200 0.092 0.000 0.848 28 S HN 0.567 nan 8.310 nan 0.000 0.499 29 I N 2.558 123.261 120.570 0.221 0.000 3.762 29 I HA 0.423 4.593 4.170 0.000 0.000 0.333 29 I C -0.645 175.557 176.117 0.141 0.000 1.566 29 I CA -0.730 60.703 61.300 0.221 0.000 1.129 29 I CB 0.544 38.625 38.000 0.136 0.000 1.218 29 I HN 0.191 nan 8.210 nan 0.000 0.456 30 V N 3.121 123.124 119.914 0.147 0.000 2.439 30 V HA 0.102 4.222 4.120 0.000 0.000 0.271 30 V C 0.743 176.895 176.094 0.096 0.000 1.040 30 V CA -0.112 62.249 62.300 0.102 0.000 1.002 30 V CB -0.081 31.792 31.823 0.083 0.000 1.000 30 V HN 0.424 nan 8.190 nan 0.000 0.477 31 H N 3.920 122.995 119.070 0.008 0.000 2.679 31 H HA 0.044 4.600 4.556 0.000 0.000 0.369 31 H C 1.543 176.890 175.328 0.032 0.000 1.178 31 H CA 0.603 56.659 56.048 0.013 0.000 1.419 31 H CB 1.476 31.348 29.762 0.182 0.000 1.458 31 H HN 0.769 nan 8.280 nan 0.000 0.605 32 S N 2.176 117.689 115.700 -0.313 0.000 2.442 32 S HA -0.231 4.239 4.470 0.000 0.000 0.236 32 S C 1.336 176.000 174.600 0.106 0.000 1.007 32 S CA 1.193 59.336 58.200 -0.095 0.000 0.965 32 S CB -0.279 62.815 63.200 -0.177 0.000 0.773 32 S HN 0.806 nan 8.310 nan 0.000 0.504 33 N N 1.440 120.361 118.700 0.369 0.000 2.521 33 N HA 0.211 4.951 4.740 0.000 0.000 0.188 33 N C 1.301 176.901 175.510 0.149 0.000 1.146 33 N CA 0.937 54.142 53.050 0.259 0.000 0.893 33 N CB -0.565 38.087 38.487 0.275 0.000 0.975 33 N HN 0.641 nan 8.380 nan 0.000 0.451 34 G N -0.992 107.887 108.800 0.133 0.000 2.232 34 G HA2 -0.260 3.700 3.960 0.000 0.000 0.226 34 G HA3 -0.260 3.700 3.960 0.000 0.000 0.226 34 G C -0.245 174.654 174.900 -0.001 0.000 0.996 34 G CA -0.101 45.033 45.100 0.057 0.000 0.626 34 G HN 0.460 nan 8.290 nan 0.000 0.509 35 N N 0.871 119.536 118.700 -0.060 0.000 2.513 35 N HA 0.509 5.249 4.740 0.000 0.000 0.274 35 N C -0.417 174.885 175.510 -0.347 0.000 1.189 35 N CA 0.411 53.281 53.050 -0.300 0.000 0.975 35 N CB 1.083 39.181 38.487 -0.649 0.000 1.157 35 N HN 0.111 nan 8.380 nan 0.000 0.465 36 T N 2.207 116.556 114.554 -0.342 0.000 2.801 36 T HA 0.238 4.588 4.350 0.000 0.000 0.306 36 T C -0.200 174.291 174.700 -0.349 0.000 1.020 36 T CA -0.253 61.721 62.100 -0.211 0.000 0.948 36 T CB -0.313 68.547 68.868 -0.013 0.000 0.962 36 T HN 0.245 nan 8.240 nan 0.000 0.465 37 Y N 3.712 123.953 120.300 -0.098 0.000 2.667 37 Y HA 0.397 4.947 4.550 0.000 0.000 0.340 37 Y C 0.215 175.973 175.900 -0.237 0.000 1.303 37 Y CA -0.657 57.360 58.100 -0.138 0.000 1.769 37 Y CB -0.031 38.335 38.460 -0.157 0.000 1.804 37 Y HN 0.468 nan 8.280 nan 0.000 0.451 38 L N 2.510 123.612 121.223 -0.202 0.000 2.305 38 L HA 0.511 4.851 4.340 0.000 0.000 0.284 38 L C -0.788 175.952 176.870 -0.217 0.000 1.013 38 L CA -0.325 54.285 54.840 -0.384 0.000 0.819 38 L CB 1.077 42.630 42.059 -0.844 0.000 1.227 38 L HN 0.368 nan 8.230 nan 0.000 0.417 39 E N 3.372 123.478 120.200 -0.156 0.000 2.244 39 E HA 0.440 4.790 4.350 0.000 0.000 0.266 39 E C -1.876 174.622 176.600 -0.169 0.000 0.914 39 E CA -0.398 55.977 56.400 -0.042 0.000 0.794 39 E CB 1.691 31.487 29.700 0.160 0.000 1.210 39 E HN 0.446 nan 8.360 nan 0.000 0.414 40 W N 1.262 122.492 121.300 -0.116 0.000 2.702 40 W HA 0.455 5.115 4.660 0.000 0.000 0.331 40 W C -1.021 175.344 176.519 -0.258 0.000 1.049 40 W CA -0.402 56.946 57.345 0.005 0.000 1.230 40 W CB 1.026 30.539 29.460 0.088 0.000 1.408 40 W HN 0.447 nan 8.180 nan 0.000 0.492 41 Y N 2.744 123.314 120.300 0.449 0.000 2.524 41 Y HA 0.642 5.192 4.550 0.000 0.000 0.344 41 Y C -0.570 175.463 175.900 0.222 0.000 1.012 41 Y CA -1.405 56.853 58.100 0.262 0.000 1.068 41 Y CB 1.766 40.337 38.460 0.184 0.000 1.249 41 Y HN 0.156 nan 8.280 nan 0.000 0.468 42 L N 2.868 124.182 121.223 0.151 0.000 2.356 42 L HA 0.510 4.850 4.340 0.000 0.000 0.277 42 L C -1.028 175.815 176.870 -0.045 0.000 0.996 42 L CA -0.641 54.101 54.840 -0.163 0.000 0.822 42 L CB 1.818 43.635 42.059 -0.404 0.000 1.256 42 L HN 0.730 nan 8.230 nan 0.000 0.413 43 Q N 4.360 124.147 119.800 -0.021 0.000 2.368 43 Q HA 0.422 4.763 4.340 0.000 0.000 0.263 43 Q C -1.067 174.918 176.000 -0.026 0.000 1.009 43 Q CA -0.606 55.209 55.803 0.020 0.000 0.818 43 Q CB 1.072 29.883 28.738 0.122 0.000 1.239 43 Q HN 0.670 nan 8.270 nan 0.000 0.464 44 K N 3.799 124.183 120.400 -0.028 0.000 2.098 44 K HA 0.412 4.732 4.320 0.000 0.000 0.257 44 K C -2.435 174.166 176.600 0.002 0.000 0.999 44 K CA -1.910 54.369 56.287 -0.014 0.000 0.924 44 K CB 0.619 33.115 32.500 -0.006 0.000 1.028 44 K HN 0.431 nan 8.250 nan 0.000 0.466 45 P HA -0.052 nan 4.420 nan 0.000 0.263 45 P C 0.413 177.717 177.300 0.008 0.000 1.195 45 P CA 0.937 64.046 63.100 0.014 0.000 0.762 45 P CB 0.394 32.105 31.700 0.020 0.000 0.799 46 G N 1.517 110.320 108.800 0.004 0.000 2.184 46 G HA2 -0.213 3.747 3.960 0.000 0.000 0.264 46 G HA3 -0.213 3.747 3.960 0.000 0.000 0.264 46 G C 0.065 174.960 174.900 -0.008 0.000 0.975 46 G CA -0.202 44.897 45.100 -0.002 0.000 0.642 46 G HN 0.566 nan 8.290 nan 0.000 0.536 47 Q N 0.201 119.995 119.800 -0.010 0.000 2.359 47 Q HA 0.634 4.974 4.340 0.000 0.000 0.275 47 Q C 0.487 176.469 176.000 -0.030 0.000 1.082 47 Q CA -0.031 55.763 55.803 -0.016 0.000 0.849 47 Q CB 1.790 30.523 28.738 -0.008 0.000 1.377 47 Q HN 0.674 nan 8.270 nan 0.000 0.452 48 S N 0.305 115.982 115.700 -0.038 0.000 2.603 48 S HA 0.452 4.922 4.470 0.000 0.000 0.268 48 S C -2.355 172.211 174.600 -0.057 0.000 1.317 48 S CA -1.026 57.136 58.200 -0.064 0.000 1.012 48 S CB 0.129 63.290 63.200 -0.065 0.000 0.926 48 S HN 0.261 nan 8.310 nan 0.000 0.539 49 P HA 0.236 nan 4.420 nan 0.000 0.269 49 P C -0.811 176.501 177.300 0.021 0.000 1.209 49 P CA -0.323 62.745 63.100 -0.052 0.000 0.776 49 P CB 0.252 31.836 31.700 -0.194 0.000 0.876 50 K N 1.677 122.139 120.400 0.102 0.000 2.371 50 K HA 0.584 4.904 4.320 0.000 0.000 0.251 50 K C -1.006 175.697 176.600 0.172 0.000 0.934 50 K CA -1.249 55.106 56.287 0.113 0.000 0.798 50 K CB 1.314 33.843 32.500 0.050 0.000 1.204 50 K HN 0.149 nan 8.250 nan 0.000 0.427 51 L N 3.774 125.040 121.223 0.072 0.000 2.410 51 L HA 0.140 4.480 4.340 0.000 0.000 0.273 51 L C -0.061 176.751 176.870 -0.096 0.000 1.152 51 L CA 0.243 54.962 54.840 -0.202 0.000 0.855 51 L CB 0.274 42.063 42.059 -0.450 0.000 1.129 51 L HN 0.929 nan 8.230 nan 0.000 0.463 52 L N 4.772 125.917 121.223 -0.129 0.000 2.519 52 L HA 0.337 4.677 4.340 0.000 0.000 0.194 52 L C -0.124 176.803 176.870 0.096 0.000 1.072 52 L CA -0.080 54.744 54.840 -0.027 0.000 0.845 52 L CB 0.171 42.182 42.059 -0.079 0.000 1.138 52 L HN 0.427 nan 8.230 nan 0.000 0.487 53 I N -0.328 120.302 120.570 0.099 0.000 2.647 53 I HA 0.311 4.481 4.170 0.000 0.000 0.295 53 I C -1.109 175.105 176.117 0.161 0.000 1.078 53 I CA -0.666 60.723 61.300 0.149 0.000 1.048 53 I CB 1.868 40.020 38.000 0.252 0.000 1.239 53 I HN 0.038 nan 8.210 nan 0.000 0.421 54 Y N 1.756 122.098 120.300 0.070 0.000 2.576 54 Y HA 0.564 5.114 4.550 0.000 0.000 0.346 54 Y C 0.222 176.146 175.900 0.041 0.000 1.018 54 Y CA -1.680 56.445 58.100 0.041 0.000 1.050 54 Y CB 1.048 39.537 38.460 0.048 0.000 1.280 54 Y HN 0.552 nan 8.280 nan 0.000 0.474 55 K N 2.160 122.632 120.400 0.121 0.000 3.311 55 K HA -0.240 4.080 4.320 0.000 0.000 0.270 55 K C 0.204 176.758 176.600 -0.077 0.000 0.927 55 K CA 0.951 57.213 56.287 -0.041 0.000 0.706 55 K CB -1.343 31.141 32.500 -0.026 0.000 1.418 55 K HN 0.883 nan 8.250 nan 0.000 0.459 56 V N -3.380 116.512 119.914 -0.036 0.000 0.473 56 V HA -0.456 3.664 4.120 0.000 0.000 0.092 56 V C 1.152 177.313 176.094 0.112 0.000 2.433 56 V CA 2.592 64.932 62.300 0.066 0.000 3.661 56 V CB -1.405 30.493 31.823 0.125 0.000 0.941 56 V HN 0.828 nan 8.190 nan 0.000 0.987 57 S N -1.644 114.054 115.700 -0.003 0.000 2.817 57 S HA 0.261 4.731 4.470 0.000 0.000 0.262 57 S C 0.061 174.591 174.600 -0.118 0.000 1.051 57 S CA 0.047 58.237 58.200 -0.016 0.000 1.185 57 S CB 0.102 63.305 63.200 0.004 0.000 1.152 57 S HN 0.688 nan 8.310 nan 0.000 0.653 58 N N 2.644 121.160 118.700 -0.307 0.000 2.408 58 N HA 0.238 4.978 4.740 0.000 0.000 0.257 58 N C -0.698 174.562 175.510 -0.417 0.000 1.064 58 N CA -0.205 52.533 53.050 -0.521 0.000 0.952 58 N CB 0.968 38.758 38.487 -1.162 0.000 1.093 58 N HN 0.283 nan 8.380 nan 0.000 0.490 59 R N 1.696 122.123 120.500 -0.120 0.000 2.347 59 R HA 0.112 4.452 4.340 0.000 0.000 0.304 59 R C -0.028 176.410 176.300 0.230 0.000 1.072 59 R CA -0.410 55.725 56.100 0.059 0.000 0.980 59 R CB 0.431 30.773 30.300 0.071 0.000 0.986 59 R HN 0.409 nan 8.270 nan 0.000 0.448 60 F N 2.373 122.433 119.950 0.183 0.000 2.518 60 F HA -0.023 4.504 4.527 0.000 0.000 0.359 60 F C 0.695 176.568 175.800 0.122 0.000 1.118 60 F CA 0.121 58.258 58.000 0.229 0.000 1.287 60 F CB 0.808 39.897 39.000 0.149 0.000 1.132 60 F HN 0.380 nan 8.300 nan 0.000 0.587 61 S N 3.970 119.313 115.700 -0.595 0.000 2.563 61 S HA 0.365 4.835 4.470 0.000 0.000 0.294 61 S C 1.066 175.333 174.600 -0.555 0.000 1.279 61 S CA 0.789 58.679 58.200 -0.517 0.000 1.069 61 S CB -0.378 62.538 63.200 -0.473 0.000 0.828 61 S HN 1.735 nan 8.310 nan 0.000 0.497 62 G N 2.898 111.557 108.800 -0.235 0.000 2.234 62 G HA2 -0.232 3.728 3.960 0.000 0.000 0.235 62 G HA3 -0.232 3.728 3.960 0.000 0.000 0.235 62 G C 0.110 174.988 174.900 -0.037 0.000 0.997 62 G CA -0.010 45.011 45.100 -0.132 0.000 0.623 62 G HN 1.079 nan 8.290 nan 0.000 0.514 63 V N 3.327 123.231 119.914 -0.017 0.000 2.508 63 V HA 0.392 4.512 4.120 0.000 0.000 0.281 63 V C -1.231 174.939 176.094 0.127 0.000 1.041 63 V CA -1.045 61.288 62.300 0.056 0.000 1.016 63 V CB 1.063 32.924 31.823 0.064 0.000 0.984 63 V HN 0.185 nan 8.190 nan 0.000 0.478 64 P HA 0.028 nan 4.420 nan 0.000 0.266 64 P C 0.350 177.788 177.300 0.230 0.000 1.193 64 P CA -0.081 63.153 63.100 0.224 0.000 0.770 64 P CB 0.407 32.280 31.700 0.289 0.000 0.836 65 D N 2.868 123.335 120.400 0.112 0.000 2.378 65 D HA -0.151 4.489 4.640 0.000 0.000 0.227 65 D C 1.192 177.510 176.300 0.030 0.000 1.012 65 D CA 0.616 54.660 54.000 0.073 0.000 0.905 65 D CB -0.400 40.420 40.800 0.033 0.000 0.895 65 D HN 0.476 nan 8.370 nan 0.000 0.532 66 R N -0.549 119.942 120.500 -0.015 0.000 2.276 66 R HA 0.069 4.409 4.340 0.000 0.000 0.203 66 R C -0.143 175.965 176.300 -0.320 0.000 1.017 66 R CA 0.043 56.032 56.100 -0.185 0.000 1.010 66 R CB -0.524 29.613 30.300 -0.270 0.000 0.900 66 R HN 0.017 nan 8.270 nan 0.000 0.469 67 F N 2.130 122.067 119.950 -0.021 0.000 2.410 67 F HA 0.315 4.842 4.527 0.000 0.000 0.349 67 F C 0.200 175.966 175.800 -0.056 0.000 1.117 67 F CA -0.499 57.475 58.000 -0.042 0.000 1.104 67 F CB 1.740 40.744 39.000 0.007 0.000 1.122 67 F HN 0.045 nan 8.300 nan 0.000 0.483 68 S N 1.556 117.283 115.700 0.045 0.000 2.548 68 S HA 0.852 5.322 4.470 0.000 0.000 0.276 68 S C -0.652 173.920 174.600 -0.047 0.000 1.129 68 S CA -0.886 57.315 58.200 0.003 0.000 0.931 68 S CB 1.537 64.725 63.200 -0.020 0.000 1.068 68 S HN 0.889 nan 8.310 nan 0.000 0.480 69 G N 0.904 109.700 108.800 -0.007 0.000 2.420 69 G HA2 0.743 4.704 3.960 0.000 0.000 0.331 69 G HA3 0.743 4.704 3.960 0.000 0.000 0.331 69 G C -0.503 174.447 174.900 0.084 0.000 1.168 69 G CA -0.496 44.625 45.100 0.034 0.000 0.936 69 G HN 1.582 nan 8.290 nan 0.000 0.479 70 S N -0.424 115.364 115.700 0.147 0.000 2.656 70 S HA 0.964 5.435 4.470 0.000 0.000 0.273 70 S C -0.211 174.527 174.600 0.230 0.000 1.168 70 S CA -0.077 58.208 58.200 0.141 0.000 0.817 70 S CB 1.817 65.057 63.200 0.067 0.000 1.146 70 S HN 2.326 nan 8.310 nan 0.000 0.475 71 G N -0.293 108.602 108.800 0.159 0.000 2.320 71 G HA2 0.535 4.496 3.960 0.000 0.000 0.297 71 G HA3 0.535 4.496 3.960 0.000 0.000 0.297 71 G C -1.184 173.715 174.900 -0.001 0.000 1.344 71 G CA 0.104 45.254 45.100 0.083 0.000 0.851 71 G HN 1.597 nan 8.290 nan 0.000 0.567 72 S N -1.826 113.773 115.700 -0.167 0.000 2.567 72 S HA 0.742 5.212 4.470 0.000 0.000 0.270 72 S C 0.972 175.428 174.600 -0.240 0.000 1.152 72 S CA 1.108 59.234 58.200 -0.123 0.000 0.835 72 S CB 0.990 64.148 63.200 -0.070 0.000 1.115 72 S HN 2.851 nan 8.310 nan 0.000 0.459 73 G N 2.406 111.131 108.800 -0.125 0.000 2.665 73 G HA2 -0.349 3.611 3.960 0.000 0.000 0.326 73 G HA3 -0.349 3.611 3.960 0.000 0.000 0.326 73 G C 0.811 175.590 174.900 -0.202 0.000 1.231 73 G CA 1.867 46.898 45.100 -0.115 0.000 0.992 73 G HN 1.969 nan 8.290 nan 0.000 0.549 74 T N -2.128 112.262 114.554 -0.273 0.000 3.132 74 T HA 0.460 4.810 4.350 0.000 0.000 0.274 74 T C -0.241 174.135 174.700 -0.539 0.000 1.011 74 T CA 0.776 62.718 62.100 -0.263 0.000 0.899 74 T CB 0.475 69.323 68.868 -0.033 0.000 1.089 74 T HN 0.437 nan 8.240 nan 0.000 0.543 75 D N 1.487 121.411 120.400 -0.794 0.000 2.381 75 D HA 0.510 5.150 4.640 0.000 0.000 0.235 75 D C -1.005 174.858 176.300 -0.729 0.000 1.068 75 D CA -0.277 53.403 54.000 -0.534 0.000 0.832 75 D CB 1.267 41.921 40.800 -0.243 0.000 1.101 75 D HN 0.253 nan 8.370 nan 0.000 0.515 76 F N 0.139 120.171 119.950 0.137 0.000 2.577 76 F HA 0.514 5.041 4.527 0.000 0.000 0.318 76 F C 0.578 176.566 175.800 0.313 0.000 1.065 76 F CA -0.677 57.457 58.000 0.223 0.000 0.929 76 F CB 2.237 41.386 39.000 0.248 0.000 1.237 76 F HN -0.100 nan 8.300 nan 0.000 0.468 77 T N 2.778 117.615 114.554 0.471 0.000 2.921 77 T HA 0.499 4.849 4.350 0.000 0.000 0.297 77 T C -1.641 173.055 174.700 -0.007 0.000 1.013 77 T CA -0.449 61.790 62.100 0.231 0.000 0.990 77 T CB 1.750 70.670 68.868 0.087 0.000 1.023 77 T HN 0.476 nan 8.240 nan 0.000 0.447 78 L N 3.192 124.145 121.223 -0.450 0.000 2.296 78 L HA 0.664 5.004 4.340 0.000 0.000 0.286 78 L C -0.274 176.336 176.870 -0.434 0.000 1.023 78 L CA -0.326 54.046 54.840 -0.779 0.000 0.812 78 L CB 0.918 41.965 42.059 -1.687 0.000 1.223 78 L HN 0.501 nan 8.230 nan 0.000 0.421 79 K N 5.620 125.848 120.400 -0.288 0.000 2.206 79 K HA 0.603 4.923 4.320 0.000 0.000 0.264 79 K C -1.331 175.118 176.600 -0.251 0.000 0.967 79 K CA -0.508 55.645 56.287 -0.224 0.000 0.844 79 K CB 0.961 33.373 32.500 -0.147 0.000 1.099 79 K HN 0.689 nan 8.250 nan 0.000 0.441 80 I N 3.296 123.687 120.570 -0.299 0.000 2.390 80 I HA 0.172 4.343 4.170 0.000 0.000 0.283 80 I C -0.437 175.485 176.117 -0.325 0.000 1.016 80 I CA -0.580 60.466 61.300 -0.424 0.000 1.151 80 I CB 1.846 39.570 38.000 -0.459 0.000 1.293 80 I HN 0.490 nan 8.210 nan 0.000 0.458 81 S N 4.914 120.430 115.700 -0.307 0.000 2.610 81 S HA 0.423 4.893 4.470 0.000 0.000 0.273 81 S C 0.391 174.874 174.600 -0.195 0.000 1.274 81 S CA -0.702 57.375 58.200 -0.204 0.000 1.023 81 S CB 0.849 63.957 63.200 -0.153 0.000 0.962 81 S HN 0.633 nan 8.310 nan 0.000 0.523 82 R N -0.014 120.408 120.500 -0.131 0.000 3.188 82 R HA -0.135 4.205 4.340 0.000 0.000 0.247 82 R C -0.680 175.556 176.300 -0.106 0.000 0.918 82 R CA -0.130 55.910 56.100 -0.100 0.000 0.629 82 R CB -2.101 28.150 30.300 -0.082 0.000 1.087 82 R HN 0.386 nan 8.270 nan 0.000 0.462 83 V N 1.449 121.298 119.914 -0.107 0.000 2.644 83 V HA -0.127 3.994 4.120 0.000 0.000 0.305 83 V C 1.190 177.261 176.094 -0.038 0.000 1.053 83 V CA 1.090 63.339 62.300 -0.086 0.000 1.186 83 V CB 0.550 32.335 31.823 -0.063 0.000 0.895 83 V HN 0.324 nan 8.190 nan 0.000 0.490 84 E N 2.858 123.052 120.200 -0.011 0.000 2.249 84 E HA 0.598 4.949 4.350 0.000 0.000 0.263 84 E C 0.970 177.596 176.600 0.043 0.000 0.950 84 E CA -0.287 56.122 56.400 0.016 0.000 0.827 84 E CB 1.585 31.300 29.700 0.026 0.000 1.220 84 E HN 0.626 nan 8.360 nan 0.000 0.411 85 A N 1.618 124.460 122.820 0.036 0.000 1.978 85 A HA -0.255 4.065 4.320 0.000 0.000 0.220 85 A C 1.848 179.471 177.584 0.064 0.000 1.170 85 A CA 2.074 54.136 52.037 0.042 0.000 0.636 85 A CB -0.759 18.256 19.000 0.026 0.000 0.810 85 A HN 0.786 nan 8.150 nan 0.000 0.448 86 E N -0.499 119.744 120.200 0.072 0.000 2.409 86 E HA -0.173 4.177 4.350 0.000 0.000 0.198 86 E C 0.294 176.975 176.600 0.136 0.000 1.024 86 E CA 1.097 57.550 56.400 0.088 0.000 0.861 86 E CB -0.264 29.487 29.700 0.085 0.000 0.788 86 E HN 0.491 nan 8.360 nan 0.000 0.521 87 D N 0.944 121.449 120.400 0.174 0.000 2.349 87 D HA 0.083 4.723 4.640 0.000 0.000 0.215 87 D C 0.525 176.996 176.300 0.285 0.000 1.016 87 D CA 0.216 54.393 54.000 0.295 0.000 0.870 87 D CB 0.117 41.093 40.800 0.294 0.000 0.917 87 D HN 0.246 nan 8.370 nan 0.000 0.524 88 L N 0.535 121.864 121.223 0.177 0.000 2.453 88 L HA 0.399 4.739 4.340 0.000 0.000 0.272 88 L C 1.262 178.199 176.870 0.112 0.000 1.182 88 L CA 0.234 55.170 54.840 0.159 0.000 0.858 88 L CB 0.719 42.840 42.059 0.102 0.000 1.120 88 L HN 0.069 nan 8.230 nan 0.000 0.474 89 G N 3.416 112.286 108.800 0.117 0.000 2.350 89 G HA2 0.185 4.145 3.960 0.000 0.000 0.276 89 G HA3 0.185 4.145 3.960 0.000 0.000 0.276 89 G C -1.521 173.385 174.900 0.011 0.000 1.313 89 G CA -0.936 44.176 45.100 0.019 0.000 0.903 89 G HN 0.381 nan 8.290 nan 0.000 0.490 90 I N 0.813 121.330 120.570 -0.090 0.000 2.339 90 I HA 0.429 4.600 4.170 0.000 0.000 0.290 90 I C -0.964 174.997 176.117 -0.260 0.000 0.994 90 I CA -0.678 60.546 61.300 -0.126 0.000 1.191 90 I CB 1.478 39.382 38.000 -0.160 0.000 1.343 90 I HN 0.372 nan 8.210 nan 0.000 0.458 91 Y N 5.603 125.840 120.300 -0.106 0.000 2.320 91 Y HA 0.456 5.006 4.550 0.000 0.000 0.334 91 Y C -0.669 175.235 175.900 0.007 0.000 1.055 91 Y CA -0.335 57.818 58.100 0.088 0.000 1.143 91 Y CB 1.022 39.592 38.460 0.182 0.000 1.193 91 Y HN 0.335 nan 8.280 nan 0.000 0.477 92 Y N 1.854 122.460 120.300 0.510 0.000 2.376 92 Y HA 0.472 5.022 4.550 0.000 0.000 0.340 92 Y C 0.149 176.293 175.900 0.407 0.000 0.965 92 Y CA -1.438 56.923 58.100 0.434 0.000 1.078 92 Y CB 1.174 39.850 38.460 0.359 0.000 1.193 92 Y HN 0.744 nan 8.280 nan 0.000 0.452 93 c N 1.532 120.227 118.600 0.159 0.000 2.422 93 c HA 0.807 5.378 4.570 0.000 0.000 0.364 93 c C -0.652 173.482 174.090 0.074 0.000 1.251 93 c CA -0.994 55.074 56.329 -0.435 0.000 2.441 93 c CB 0.434 42.273 42.510 -1.118 0.000 2.393 93 c HN 0.785 nan 8.230 nan 0.000 0.606 94 F N 2.377 122.154 119.950 -0.290 0.000 2.623 94 F HA 0.512 5.039 4.527 0.000 0.000 0.323 94 F C -0.955 174.655 175.800 -0.317 0.000 1.158 94 F CA -0.462 57.344 58.000 -0.324 0.000 1.030 94 F CB 1.443 40.254 39.000 -0.316 0.000 1.280 94 F HN 0.884 nan 8.300 nan 0.000 0.474 95 Q N 2.669 121.973 119.800 -0.827 0.000 2.271 95 Q HA 0.562 4.902 4.340 0.000 0.000 0.258 95 Q C -0.627 174.755 176.000 -1.029 0.000 0.936 95 Q CA -0.092 55.286 55.803 -0.707 0.000 0.909 95 Q CB 1.770 30.290 28.738 -0.364 0.000 1.253 95 Q HN 0.530 nan 8.270 nan 0.000 0.440 96 S N 0.893 116.196 115.700 -0.662 0.000 2.650 96 S HA 0.190 4.660 4.470 0.000 0.000 0.240 96 S C 0.560 174.981 174.600 -0.299 0.000 1.007 96 S CA -0.104 57.779 58.200 -0.528 0.000 0.984 96 S CB 0.133 63.125 63.200 -0.347 0.000 0.910 96 S HN 0.476 nan 8.310 nan 0.000 0.509 97 S N 1.703 117.284 115.700 -0.199 0.000 2.371 97 S HA 0.084 4.554 4.470 0.000 0.000 0.224 97 S C 0.416 174.822 174.600 -0.323 0.000 1.029 97 S CA 0.679 58.780 58.200 -0.165 0.000 0.978 97 S CB -0.211 62.879 63.200 -0.184 0.000 0.833 97 S HN 0.682 nan 8.310 nan 0.000 0.466 98 H N -0.327 118.707 119.070 -0.059 0.000 2.622 98 H HA 0.474 5.030 4.556 0.000 0.000 0.363 98 H C -0.818 174.462 175.328 -0.081 0.000 1.151 98 H CA -0.629 55.387 56.048 -0.055 0.000 1.184 98 H CB 1.443 31.175 29.762 -0.050 0.000 1.643 98 H HN -0.061 nan 8.280 nan 0.000 0.531 99 V N 4.881 124.842 119.914 0.078 0.000 2.465 99 V HA 0.180 4.300 4.120 0.000 0.000 0.279 99 V C -1.666 174.442 176.094 0.024 0.000 1.045 99 V CA -1.318 60.996 62.300 0.024 0.000 0.938 99 V CB 1.071 32.903 31.823 0.015 0.000 0.986 99 V HN 0.629 nan 8.190 nan 0.000 0.467 100 P HA 0.324 nan 4.420 nan 0.000 0.278 100 P C -0.652 176.632 177.300 -0.027 0.000 1.238 100 P CA -0.485 62.618 63.100 0.005 0.000 0.794 100 P CB 0.789 32.501 31.700 0.020 0.000 0.955 101 L N 2.083 123.277 121.223 -0.049 0.000 2.455 101 L HA 0.266 4.606 4.340 0.000 0.000 0.272 101 L C 0.972 177.778 176.870 -0.106 0.000 1.174 101 L CA 0.175 54.903 54.840 -0.186 0.000 0.869 101 L CB -0.268 41.722 42.059 -0.115 0.000 1.130 101 L HN 0.511 nan 8.230 nan 0.000 0.474 102 T N -0.655 113.728 114.554 -0.284 0.000 2.893 102 T HA 0.639 4.989 4.350 0.000 0.000 0.293 102 T C -0.597 174.072 174.700 -0.052 0.000 1.027 102 T CA -0.689 61.378 62.100 -0.056 0.000 0.988 102 T CB 1.371 70.233 68.868 -0.010 0.000 1.043 102 T HN 0.153 nan 8.240 nan 0.000 0.461 103 F N 0.961 121.066 119.950 0.259 0.000 2.399 103 F HA 0.661 5.188 4.527 0.000 0.000 0.328 103 F C 1.461 177.369 175.800 0.180 0.000 1.084 103 F CA -0.390 57.775 58.000 0.275 0.000 1.053 103 F CB 1.157 40.254 39.000 0.161 0.000 1.209 103 F HN 0.979 nan 8.300 nan 0.000 0.502 104 G N 0.182 109.215 108.800 0.389 0.000 2.667 104 G HA2 0.362 4.322 3.960 0.000 0.000 0.250 104 G HA3 0.362 4.322 3.960 0.000 0.000 0.250 104 G C 0.642 175.762 174.900 0.367 0.000 1.212 104 G CA -0.097 45.178 45.100 0.292 0.000 0.874 104 G HN 0.895 nan 8.290 nan 0.000 0.561 105 A N -0.744 122.220 122.820 0.241 0.000 2.168 105 A HA 0.513 4.833 4.320 0.000 0.000 0.215 105 A C 1.471 179.161 177.584 0.175 0.000 1.152 105 A CA 1.446 53.610 52.037 0.212 0.000 0.716 105 A CB -0.802 18.274 19.000 0.127 0.000 0.794 105 A HN 2.566 nan 8.150 nan 0.000 0.465 106 G N -2.203 106.631 108.800 0.056 0.000 2.911 106 G HA2 0.118 4.078 3.960 0.000 0.000 0.686 106 G HA3 0.118 4.078 3.960 0.000 0.000 0.686 106 G C -0.532 174.294 174.900 -0.124 0.000 1.136 106 G CA -0.354 44.530 45.100 -0.361 0.000 0.764 106 G HN 0.552 nan 8.290 nan 0.000 0.626 107 T N 2.367 116.880 114.554 -0.068 0.000 2.786 107 T HA 0.504 4.854 4.350 0.000 0.000 0.283 107 T C 0.332 175.078 174.700 0.076 0.000 0.992 107 T CA -0.532 61.596 62.100 0.046 0.000 0.954 107 T CB 1.513 70.453 68.868 0.120 0.000 0.934 107 T HN 0.658 nan 8.240 nan 0.000 0.440 108 K N 3.541 123.973 120.400 0.055 0.000 2.285 108 K HA 0.362 4.682 4.320 0.000 0.000 0.286 108 K C -0.537 176.140 176.600 0.127 0.000 1.072 108 K CA -0.742 55.598 56.287 0.088 0.000 0.913 108 K CB 0.360 32.894 32.500 0.056 0.000 1.067 108 K HN 0.336 nan 8.250 nan 0.000 0.479 109 L N 4.919 126.263 121.223 0.201 0.000 2.313 109 L HA 0.211 4.551 4.340 0.000 0.000 0.282 109 L C -0.702 176.257 176.870 0.149 0.000 1.092 109 L CA 0.777 55.719 54.840 0.170 0.000 0.831 109 L CB 0.512 42.724 42.059 0.253 0.000 1.159 109 L HN 0.706 nan 8.230 nan 0.000 0.442 110 E N 4.091 124.368 120.200 0.129 0.000 2.423 110 E HA 0.508 4.859 4.350 0.000 0.000 0.269 110 E C -1.269 175.407 176.600 0.127 0.000 0.948 110 E CA -1.073 55.413 56.400 0.143 0.000 0.802 110 E CB 1.712 31.536 29.700 0.207 0.000 1.339 110 E HN 0.431 nan 8.360 nan 0.000 0.445 111 L N 1.202 122.495 121.223 0.117 0.000 2.360 111 L HA 0.405 4.745 4.340 0.000 0.000 0.271 111 L C 0.100 177.036 176.870 0.111 0.000 1.057 111 L CA -0.684 54.200 54.840 0.072 0.000 0.803 111 L CB 0.806 42.869 42.059 0.006 0.000 1.207 111 L HN 0.260 nan 8.230 nan 0.000 0.445 112 K N 0.670 121.097 120.400 0.045 0.000 2.154 112 K HA 0.573 4.893 4.320 0.000 0.000 0.264 112 K C 0.037 176.439 176.600 -0.330 0.000 1.008 112 K CA -0.285 55.989 56.287 -0.022 0.000 0.937 112 K CB 1.401 33.914 32.500 0.021 0.000 1.002 112 K HN 0.783 nan 8.250 nan 0.000 0.469 113 G N -0.150 108.117 108.800 -0.888 0.000 2.766 113 G HA2 0.593 4.553 3.960 0.000 0.000 0.288 113 G HA3 0.593 4.553 3.960 0.000 0.000 0.288 113 G C -1.542 173.002 174.900 -0.592 0.000 1.408 113 G CA -0.895 43.752 45.100 -0.756 0.000 0.852 113 G HN 0.640 nan 8.290 nan 0.000 0.487 114 A N 0.103 122.754 122.820 -0.281 0.000 2.388 114 A HA 0.535 4.856 4.320 0.000 0.000 0.257 114 A C -0.120 177.505 177.584 0.067 0.000 1.095 114 A CA -0.340 51.652 52.037 -0.074 0.000 0.791 114 A CB 0.072 19.055 19.000 -0.028 0.000 1.029 114 A HN 0.495 nan 8.150 nan 0.000 0.489 115 D N 0.687 121.208 120.400 0.202 0.000 2.488 115 D HA 0.411 5.051 4.640 0.000 0.000 0.238 115 D C 0.119 176.574 176.300 0.258 0.000 1.138 115 D CA 1.644 55.844 54.000 0.332 0.000 0.873 115 D CB 0.778 41.730 40.800 0.254 0.000 1.183 115 D HN 0.780 nan 8.370 nan 0.000 0.458 116 A N 1.177 124.193 122.820 0.326 0.000 2.465 116 A HA 0.656 4.976 4.320 0.000 0.000 0.292 116 A C -0.438 177.260 177.584 0.189 0.000 1.041 116 A CA -0.653 51.515 52.037 0.218 0.000 0.718 116 A CB 1.311 20.418 19.000 0.178 0.000 1.266 116 A HN 0.555 nan 8.150 nan 0.000 0.403 117 A N 3.882 126.772 122.820 0.117 0.000 2.445 117 A HA 0.673 4.993 4.320 0.000 0.000 0.242 117 A C -2.129 175.441 177.584 -0.023 0.000 1.075 117 A CA -1.048 50.996 52.037 0.011 0.000 0.777 117 A CB -0.421 18.607 19.000 0.046 0.000 1.013 117 A HN 0.598 nan 8.150 nan 0.000 0.493 118 P HA 0.150 nan 4.420 nan 0.000 0.271 118 P C -0.436 176.868 177.300 0.008 0.000 1.218 118 P CA 0.097 63.190 63.100 -0.013 0.000 0.780 118 P CB 0.493 32.053 31.700 -0.233 0.000 0.901 119 T N 2.158 116.749 114.554 0.061 0.000 2.728 119 T HA 0.285 4.635 4.350 0.000 0.000 0.296 119 T C 0.148 174.881 174.700 0.055 0.000 0.940 119 T CA -0.234 61.895 62.100 0.048 0.000 1.013 119 T CB 0.162 69.066 68.868 0.060 0.000 0.912 119 T HN 0.087 nan 8.240 nan 0.000 0.484 120 V N 3.763 123.687 119.914 0.017 0.000 2.435 120 V HA 0.583 4.703 4.120 0.000 0.000 0.290 120 V C 0.042 176.134 176.094 -0.003 0.000 1.030 120 V CA -0.656 61.644 62.300 -0.001 0.000 0.881 120 V CB 1.739 33.521 31.823 -0.069 0.000 0.983 120 V HN 0.914 nan 8.190 nan 0.000 0.445 121 S N 5.024 120.740 115.700 0.027 0.000 2.557 121 S HA 0.679 5.149 4.470 0.000 0.000 0.291 121 S C -0.655 173.804 174.600 -0.235 0.000 1.116 121 S CA -0.403 57.739 58.200 -0.097 0.000 0.992 121 S CB 1.928 65.177 63.200 0.082 0.000 1.028 121 S HN 0.685 nan 8.310 nan 0.000 0.484 122 I N 2.676 122.996 120.570 -0.416 0.000 2.562 122 I HA 0.696 4.866 4.170 0.000 0.000 0.301 122 I C -1.872 173.891 176.117 -0.589 0.000 1.003 122 I CA -1.121 60.025 61.300 -0.257 0.000 1.127 122 I CB 1.061 39.075 38.000 0.023 0.000 1.304 122 I HN 0.588 nan 8.210 nan 0.000 0.446 123 F N 6.786 126.751 119.950 0.024 0.000 2.557 123 F HA 0.504 5.032 4.527 0.000 0.000 0.316 123 F C -2.252 173.404 175.800 -0.240 0.000 1.141 123 F CA -1.941 55.984 58.000 -0.125 0.000 0.922 123 F CB 1.581 40.505 39.000 -0.127 0.000 1.194 123 F HN 0.254 nan 8.300 nan 0.000 0.443 124 P HA 0.214 nan 4.420 nan 0.000 0.274 124 P C -2.694 174.429 177.300 -0.295 0.000 1.246 124 P CA -1.541 61.151 63.100 -0.679 0.000 0.795 124 P CB 0.024 31.113 31.700 -1.017 0.000 1.006 125 P HA -0.007 nan 4.420 nan 0.000 0.265 125 P C 0.287 177.466 177.300 -0.200 0.000 1.187 125 P CA 0.405 63.317 63.100 -0.313 0.000 0.766 125 P CB -0.015 31.361 31.700 -0.539 0.000 0.820 126 S N 0.993 116.607 115.700 -0.144 0.000 2.585 126 S HA 0.077 4.547 4.470 0.000 0.000 0.273 126 S C 1.499 176.053 174.600 -0.076 0.000 1.339 126 S CA 0.159 58.303 58.200 -0.094 0.000 1.028 126 S CB 0.381 63.535 63.200 -0.077 0.000 0.906 126 S HN 0.497 nan 8.310 nan 0.000 0.528 127 S N 1.473 117.145 115.700 -0.046 0.000 2.383 127 S HA -0.205 4.265 4.470 0.000 0.000 0.229 127 S C 1.352 175.935 174.600 -0.029 0.000 1.030 127 S CA 1.296 59.480 58.200 -0.026 0.000 1.002 127 S CB -0.835 62.358 63.200 -0.012 0.000 0.829 127 S HN 0.823 nan 8.310 nan 0.000 0.467 128 E N 1.496 121.675 120.200 -0.034 0.000 2.058 128 E HA -0.182 4.168 4.350 0.000 0.000 0.194 128 E C 2.287 178.863 176.600 -0.040 0.000 0.997 128 E CA 1.526 57.906 56.400 -0.032 0.000 0.801 128 E CB -0.342 29.338 29.700 -0.033 0.000 0.746 128 E HN 0.768 nan 8.360 nan 0.000 0.450 129 Q N 0.282 120.048 119.800 -0.058 0.000 2.079 129 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 129 Q C 2.116 178.078 176.000 -0.064 0.000 0.974 129 Q CA 0.915 56.677 55.803 -0.068 0.000 0.840 129 Q CB -0.015 28.664 28.738 -0.098 0.000 0.898 129 Q HN 0.299 nan 8.270 nan 0.000 0.430 130 L N 0.066 121.251 121.223 -0.064 0.000 2.083 130 L HA -0.176 4.164 4.340 0.000 0.000 0.209 130 L C 2.407 179.269 176.870 -0.014 0.000 1.083 130 L CA 1.420 56.237 54.840 -0.039 0.000 0.752 130 L CB -0.543 41.507 42.059 -0.015 0.000 0.899 130 L HN 0.241 nan 8.230 nan 0.000 0.433 131 T N -0.896 113.650 114.554 -0.014 0.000 2.849 131 T HA -0.164 4.186 4.350 0.000 0.000 0.270 131 T C 1.856 176.551 174.700 -0.009 0.000 1.066 131 T CA 1.665 63.760 62.100 -0.007 0.000 1.130 131 T CB -0.202 68.661 68.868 -0.009 0.000 0.864 131 T HN 0.539 nan 8.240 nan 0.000 0.481 132 S N -0.218 115.472 115.700 -0.017 0.000 2.556 132 S HA 0.428 4.898 4.470 0.000 0.000 0.216 132 S C 1.679 176.270 174.600 -0.016 0.000 0.970 132 S CA 0.462 58.652 58.200 -0.017 0.000 0.912 132 S CB 0.111 63.298 63.200 -0.022 0.000 0.790 132 S HN 0.663 nan 8.310 nan 0.000 0.504 133 G N -0.128 108.665 108.800 -0.013 0.000 2.176 133 G HA2 -0.074 3.886 3.960 0.000 0.000 0.253 133 G HA3 -0.074 3.886 3.960 0.000 0.000 0.253 133 G C 0.332 175.222 174.900 -0.017 0.000 0.979 133 G CA -0.249 44.847 45.100 -0.006 0.000 0.641 133 G HN 1.133 nan 8.290 nan 0.000 0.530 134 G N -0.942 107.834 108.800 -0.041 0.000 2.471 134 G HA2 0.857 4.817 3.960 0.000 0.000 0.332 134 G HA3 0.857 4.817 3.960 0.000 0.000 0.332 134 G C -0.301 174.525 174.900 -0.124 0.000 1.176 134 G CA -0.118 44.942 45.100 -0.067 0.000 0.949 134 G HN 1.679 nan 8.290 nan 0.000 0.488 135 A N 0.661 123.378 122.820 -0.173 0.000 2.768 135 A HA 0.647 4.967 4.320 0.000 0.000 0.298 135 A C -0.267 177.126 177.584 -0.318 0.000 1.159 135 A CA -0.441 51.391 52.037 -0.342 0.000 0.783 135 A CB 0.790 19.501 19.000 -0.482 0.000 1.333 135 A HN 0.663 nan 8.150 nan 0.000 0.412 136 S N 0.944 116.480 115.700 -0.274 0.000 2.457 136 S HA 0.558 5.028 4.470 0.000 0.000 0.289 136 S C 0.048 174.505 174.600 -0.239 0.000 1.163 136 S CA -0.467 57.596 58.200 -0.228 0.000 1.078 136 S CB 1.359 64.465 63.200 -0.156 0.000 0.987 136 S HN 0.624 nan 8.310 nan 0.000 0.482 137 V N 4.070 123.837 119.914 -0.245 0.000 2.398 137 V HA 0.479 4.599 4.120 0.000 0.000 0.286 137 V C -0.154 175.947 176.094 0.013 0.000 1.026 137 V CA -0.673 61.560 62.300 -0.112 0.000 0.868 137 V CB 1.318 33.061 31.823 -0.134 0.000 0.982 137 V HN 0.641 nan 8.190 nan 0.000 0.443 138 V N 3.769 123.786 119.914 0.171 0.000 2.555 138 V HA 0.489 4.609 4.120 0.000 0.000 0.302 138 V C -0.278 175.949 176.094 0.222 0.000 1.038 138 V CA -0.466 61.910 62.300 0.128 0.000 0.887 138 V CB 1.884 33.613 31.823 -0.155 0.000 0.991 138 V HN 1.021 nan 8.190 nan 0.000 0.434 139 c N 5.993 124.676 118.600 0.138 0.000 2.396 139 c HA 0.751 5.321 4.570 0.000 0.000 0.321 139 c C -0.876 173.152 174.090 -0.104 0.000 1.233 139 c CA -0.659 55.654 56.329 -0.026 0.000 1.440 139 c CB 0.081 42.476 42.510 -0.192 0.000 2.110 139 c HN 0.671 nan 8.230 nan 0.000 0.473 140 F N 5.659 125.706 119.950 0.162 0.000 2.421 140 F HA 0.684 5.211 4.527 0.000 0.000 0.337 140 F C -0.037 175.781 175.800 0.030 0.000 1.105 140 F CA -0.977 57.085 58.000 0.104 0.000 1.049 140 F CB 1.315 40.414 39.000 0.166 0.000 1.139 140 F HN 0.282 nan 8.300 nan 0.000 0.479 141 L N 4.602 125.950 121.223 0.209 0.000 2.366 141 L HA 0.422 4.762 4.340 0.000 0.000 0.266 141 L C -0.626 176.405 176.870 0.267 0.000 1.010 141 L CA -0.292 54.612 54.840 0.106 0.000 0.879 141 L CB 0.558 42.557 42.059 -0.101 0.000 1.228 141 L HN 0.417 nan 8.230 nan 0.000 0.439 142 N N 1.880 120.719 118.700 0.231 0.000 2.405 142 N HA 0.370 5.110 4.740 0.000 0.000 0.299 142 N C -0.273 175.350 175.510 0.187 0.000 1.075 142 N CA -0.800 52.358 53.050 0.181 0.000 0.884 142 N CB 1.324 39.856 38.487 0.075 0.000 1.194 142 N HN 0.430 nan 8.380 nan 0.000 0.491 143 N N -0.138 118.604 118.700 0.070 0.000 2.708 143 N HA -0.215 4.525 4.740 0.000 0.000 0.255 143 N C -1.297 174.272 175.510 0.099 0.000 1.046 143 N CA 0.529 53.589 53.050 0.017 0.000 0.715 143 N CB -1.509 36.991 38.487 0.022 0.000 0.895 143 N HN 0.464 nan 8.380 nan 0.000 0.545 144 F N -1.749 118.254 119.950 0.088 0.000 2.523 144 F HA 0.841 5.368 4.527 0.000 0.000 0.329 144 F C -0.291 175.688 175.800 0.299 0.000 1.061 144 F CA -1.409 56.623 58.000 0.054 0.000 0.967 144 F CB 1.227 40.098 39.000 -0.215 0.000 1.218 144 F HN 0.016 nan 8.300 nan 0.000 0.480 145 Y N 2.459 122.998 120.300 0.397 0.000 2.480 145 Y HA 0.501 5.051 4.550 0.000 0.000 0.329 145 Y C -2.925 173.298 175.900 0.538 0.000 1.127 145 Y CA -2.303 56.065 58.100 0.446 0.000 1.037 145 Y CB 2.464 41.076 38.460 0.252 0.000 1.320 145 Y HN 0.515 nan 8.280 nan 0.000 0.446 146 P HA 0.154 nan 4.420 nan 0.000 0.289 146 P C -0.044 177.225 177.300 -0.052 0.000 1.299 146 P CA -0.144 62.489 63.100 -0.778 0.000 0.766 146 P CB 1.357 32.727 31.700 -0.550 0.000 1.226 147 K N -0.548 119.663 120.400 -0.316 0.000 2.097 147 K HA -0.141 4.179 4.320 0.000 0.000 0.206 147 K C 0.530 177.190 176.600 0.101 0.000 1.049 147 K CA 1.113 57.189 56.287 -0.351 0.000 0.933 147 K CB -0.520 31.539 32.500 -0.735 0.000 0.717 147 K HN 0.434 nan 8.250 nan 0.000 0.442 148 D N 0.413 120.820 120.400 0.011 0.000 2.414 148 D HA 0.193 4.833 4.640 0.000 0.000 0.242 148 D C -0.784 175.612 176.300 0.159 0.000 1.129 148 D CA 0.364 54.393 54.000 0.049 0.000 0.885 148 D CB 0.531 41.300 40.800 -0.051 0.000 1.198 148 D HN 0.190 nan 8.370 nan 0.000 0.437 149 I N 2.325 123.000 120.570 0.175 0.000 2.828 149 I HA 0.268 4.438 4.170 0.000 0.000 0.295 149 I C -1.769 174.392 176.117 0.072 0.000 1.459 149 I CA -0.834 60.521 61.300 0.093 0.000 1.015 149 I CB 1.695 39.623 38.000 -0.119 0.000 1.345 149 I HN 0.251 nan 8.210 nan 0.000 0.449 150 N N 5.300 124.002 118.700 0.004 0.000 2.443 150 N HA 0.562 5.302 4.740 0.000 0.000 0.269 150 N C -1.382 174.101 175.510 -0.046 0.000 0.985 150 N CA -0.299 52.753 53.050 0.003 0.000 0.921 150 N CB 2.280 40.764 38.487 -0.005 0.000 1.195 150 N HN 0.191 nan 8.380 nan 0.000 0.492 151 V N 2.309 122.201 119.914 -0.037 0.000 2.459 151 V HA 0.495 4.615 4.120 0.000 0.000 0.295 151 V C -0.078 175.968 176.094 -0.080 0.000 1.029 151 V CA -0.676 61.559 62.300 -0.108 0.000 0.874 151 V CB 1.584 33.325 31.823 -0.136 0.000 0.985 151 V HN 0.480 nan 8.190 nan 0.000 0.438 152 K N 3.157 123.468 120.400 -0.148 0.000 2.371 152 K HA 0.491 4.811 4.320 0.000 0.000 0.251 152 K C -1.655 174.833 176.600 -0.186 0.000 0.934 152 K CA -0.548 55.691 56.287 -0.079 0.000 0.798 152 K CB 2.504 34.978 32.500 -0.044 0.000 1.204 152 K HN 0.567 nan 8.250 nan 0.000 0.427 153 W N 2.230 123.525 121.300 -0.009 0.000 2.417 153 W HA 0.367 5.027 4.660 0.000 0.000 0.317 153 W C -0.001 176.494 176.519 -0.040 0.000 1.121 153 W CA -0.372 56.968 57.345 -0.010 0.000 1.208 153 W CB 1.179 30.649 29.460 0.017 0.000 1.253 153 W HN 0.178 nan 8.180 nan 0.000 0.533 154 K N 3.842 124.345 120.400 0.171 0.000 2.378 154 K HA 0.632 4.952 4.320 0.000 0.000 0.252 154 K C -1.039 175.529 176.600 -0.053 0.000 0.931 154 K CA -0.850 55.453 56.287 0.028 0.000 0.794 154 K CB 2.234 34.712 32.500 -0.037 0.000 1.181 154 K HN 0.337 nan 8.250 nan 0.000 0.425 155 I N 2.423 122.880 120.570 -0.187 0.000 2.447 155 I HA 0.118 4.288 4.170 0.000 0.000 0.287 155 I C -0.657 175.219 176.117 -0.401 0.000 1.023 155 I CA -0.583 60.452 61.300 -0.442 0.000 1.083 155 I CB 1.804 39.474 38.000 -0.551 0.000 1.245 155 I HN 0.670 nan 8.210 nan 0.000 0.434 156 D N 5.288 125.465 120.400 -0.372 0.000 2.737 156 D HA -0.207 4.433 4.640 0.000 0.000 0.233 156 D C 1.174 177.383 176.300 -0.151 0.000 1.155 156 D CA 1.806 55.679 54.000 -0.211 0.000 0.667 156 D CB -0.892 39.830 40.800 -0.130 0.000 1.060 156 D HN 1.150 nan 8.370 nan 0.000 0.427 157 G N -1.806 106.906 108.800 -0.146 0.000 2.205 157 G HA2 -0.302 3.659 3.960 0.000 0.000 0.261 157 G HA3 -0.302 3.659 3.960 0.000 0.000 0.261 157 G C 0.408 175.258 174.900 -0.083 0.000 0.980 157 G CA 0.484 45.525 45.100 -0.098 0.000 0.632 157 G HN 0.584 nan 8.290 nan 0.000 0.533 158 S N 0.631 116.268 115.700 -0.104 0.000 2.475 158 S HA 0.504 4.974 4.470 0.000 0.000 0.298 158 S C 0.096 174.658 174.600 -0.063 0.000 1.119 158 S CA -0.639 57.514 58.200 -0.078 0.000 1.085 158 S CB 1.869 65.018 63.200 -0.085 0.000 1.028 158 S HN 0.411 nan 8.310 nan 0.000 0.489 159 E N 1.348 121.532 120.200 -0.028 0.000 2.502 159 E HA 0.001 4.351 4.350 0.000 0.000 0.261 159 E C -0.019 176.587 176.600 0.011 0.000 0.974 159 E CA 0.346 56.751 56.400 0.007 0.000 0.936 159 E CB 0.399 30.107 29.700 0.013 0.000 0.926 159 E HN 0.203 nan 8.360 nan 0.000 0.459 160 R N 2.317 122.852 120.500 0.059 0.000 2.388 160 R HA 0.052 4.392 4.340 0.000 0.000 0.314 160 R C 0.460 176.809 176.300 0.082 0.000 0.959 160 R CA -0.125 56.004 56.100 0.048 0.000 0.851 160 R CB 0.566 30.888 30.300 0.037 0.000 1.168 160 R HN 0.592 nan 8.270 nan 0.000 0.472 161 Q N 2.040 121.871 119.800 0.052 0.000 2.324 161 Q HA 0.192 4.532 4.340 0.000 0.000 0.207 161 Q C -0.302 175.723 176.000 0.041 0.000 0.928 161 Q CA 0.033 55.873 55.803 0.062 0.000 0.890 161 Q CB 0.148 28.916 28.738 0.050 0.000 1.001 161 Q HN 0.337 nan 8.270 nan 0.000 0.517 162 N N 0.992 119.703 118.700 0.019 0.000 2.530 162 N HA 0.275 5.015 4.740 0.000 0.000 0.273 162 N C 0.521 176.017 175.510 -0.022 0.000 1.173 162 N CA 1.193 54.247 53.050 0.006 0.000 0.967 162 N CB 1.248 39.739 38.487 0.008 0.000 1.109 162 N HN 0.521 nan 8.380 nan 0.000 0.453 163 G N -0.390 108.396 108.800 -0.024 0.000 2.141 163 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 163 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 163 G C -0.374 174.473 174.900 -0.088 0.000 0.982 163 G CA 0.018 45.085 45.100 -0.055 0.000 0.662 163 G HN 0.455 nan 8.290 nan 0.000 0.527 164 V N 1.404 121.289 119.914 -0.048 0.000 2.394 164 V HA 0.724 4.844 4.120 0.000 0.000 0.282 164 V C 0.492 176.615 176.094 0.047 0.000 1.031 164 V CA -0.539 61.746 62.300 -0.025 0.000 0.881 164 V CB 1.689 33.553 31.823 0.067 0.000 0.982 164 V HN 0.299 nan 8.190 nan 0.000 0.451 165 L N 5.030 126.287 121.223 0.058 0.000 2.385 165 L HA 0.568 4.908 4.340 0.000 0.000 0.273 165 L C -0.371 176.574 176.870 0.125 0.000 0.990 165 L CA -0.414 54.479 54.840 0.089 0.000 0.821 165 L CB 2.158 44.253 42.059 0.060 0.000 1.279 165 L HN 0.645 nan 8.230 nan 0.000 0.412 166 N N 0.903 119.697 118.700 0.156 0.000 2.370 166 N HA 0.604 5.344 4.740 0.000 0.000 0.303 166 N C -1.179 174.440 175.510 0.182 0.000 1.103 166 N CA -0.506 52.638 53.050 0.157 0.000 0.848 166 N CB 2.195 40.811 38.487 0.214 0.000 1.235 166 N HN 0.370 nan 8.380 nan 0.000 0.496 167 S N 0.717 116.479 115.700 0.102 0.000 2.540 167 S HA 0.574 5.044 4.470 0.000 0.000 0.275 167 S C -2.035 172.619 174.600 0.090 0.000 1.123 167 S CA -0.660 57.649 58.200 0.182 0.000 0.907 167 S CB 0.509 63.797 63.200 0.146 0.000 1.081 167 S HN 0.475 nan 8.310 nan 0.000 0.476 168 W N 2.317 123.696 121.300 0.132 0.000 2.702 168 W HA 0.482 5.142 4.660 0.000 0.000 0.331 168 W C 0.495 177.085 176.519 0.119 0.000 1.049 168 W CA -0.570 56.862 57.345 0.145 0.000 1.230 168 W CB 1.380 30.926 29.460 0.144 0.000 1.408 168 W HN 0.705 nan 8.180 nan 0.000 0.492 169 T N -1.130 113.608 114.554 0.307 0.000 2.882 169 T HA 0.258 4.608 4.350 0.000 0.000 0.287 169 T C 0.036 174.874 174.700 0.230 0.000 1.014 169 T CA -0.823 61.395 62.100 0.197 0.000 1.049 169 T CB 0.949 69.875 68.868 0.097 0.000 1.001 169 T HN 0.223 nan 8.240 nan 0.000 0.525 170 D N 1.075 121.560 120.400 0.140 0.000 2.368 170 D HA 0.071 4.711 4.640 0.000 0.000 0.240 170 D C 0.494 176.812 176.300 0.030 0.000 1.169 170 D CA -0.076 53.994 54.000 0.116 0.000 0.906 170 D CB 0.411 41.250 40.800 0.066 0.000 1.187 170 D HN 0.703 nan 8.370 nan 0.000 0.435 171 Q N 1.172 120.949 119.800 -0.039 0.000 2.283 171 Q HA -0.100 4.240 4.340 0.000 0.000 0.301 171 Q C -0.178 175.691 176.000 -0.219 0.000 1.063 171 Q CA 0.204 55.787 55.803 -0.368 0.000 0.952 171 Q CB 0.532 29.053 28.738 -0.361 0.000 1.166 171 Q HN 0.321 nan 8.270 nan 0.000 0.381 172 D N 1.961 122.207 120.400 -0.257 0.000 2.417 172 D HA -0.046 4.594 4.640 0.000 0.000 0.250 172 D C 0.575 176.803 176.300 -0.120 0.000 1.166 172 D CA 0.367 54.278 54.000 -0.149 0.000 0.881 172 D CB 0.945 41.661 40.800 -0.140 0.000 1.164 172 D HN 0.706 nan 8.370 nan 0.000 0.467 173 S N 3.223 118.877 115.700 -0.076 0.000 2.555 173 S HA -0.094 4.376 4.470 0.000 0.000 0.230 173 S C 1.401 175.968 174.600 -0.055 0.000 0.978 173 S CA 0.464 58.630 58.200 -0.056 0.000 0.934 173 S CB 0.360 63.539 63.200 -0.035 0.000 0.766 173 S HN 0.556 nan 8.310 nan 0.000 0.533 174 K N 1.541 121.903 120.400 -0.063 0.000 2.216 174 K HA 0.010 4.330 4.320 0.000 0.000 0.207 174 K C 0.896 177.456 176.600 -0.067 0.000 1.041 174 K CA 1.235 57.489 56.287 -0.055 0.000 0.966 174 K CB 0.023 32.495 32.500 -0.047 0.000 0.955 174 K HN 0.451 nan 8.250 nan 0.000 0.468 175 D N -1.026 119.326 120.400 -0.080 0.000 2.398 175 D HA 0.105 4.745 4.640 0.000 0.000 0.210 175 D C -0.082 176.142 176.300 -0.127 0.000 1.094 175 D CA 0.086 54.033 54.000 -0.088 0.000 0.839 175 D CB 0.808 41.568 40.800 -0.066 0.000 0.963 175 D HN 0.090 nan 8.370 nan 0.000 0.506 176 S N -1.005 114.605 115.700 -0.150 0.000 3.382 176 S HA -0.195 4.275 4.470 0.000 0.000 0.293 176 S C 0.633 175.092 174.600 -0.234 0.000 1.262 176 S CA 1.052 59.132 58.200 -0.199 0.000 0.969 176 S CB -2.548 60.530 63.200 -0.204 0.000 1.136 176 S HN 0.839 nan 8.310 nan 0.000 0.635 177 T N -0.980 113.450 114.554 -0.207 0.000 2.824 177 T HA 0.683 5.033 4.350 0.000 0.000 0.277 177 T C -0.181 174.240 174.700 -0.465 0.000 0.975 177 T CA -0.422 61.574 62.100 -0.172 0.000 0.966 177 T CB 0.744 69.564 68.868 -0.079 0.000 1.054 177 T HN 0.199 nan 8.240 nan 0.000 0.533 178 Y N -0.783 119.323 120.300 -0.323 0.000 2.509 178 Y HA 0.639 5.189 4.550 0.000 0.000 0.341 178 Y C 0.482 175.977 175.900 -0.674 0.000 1.038 178 Y CA -0.867 56.962 58.100 -0.452 0.000 1.089 178 Y CB 2.582 40.738 38.460 -0.507 0.000 1.241 178 Y HN 0.766 nan 8.280 nan 0.000 0.468 179 S N 2.807 118.431 115.700 -0.127 0.000 2.569 179 S HA 0.814 5.284 4.470 0.000 0.000 0.280 179 S C -1.052 173.580 174.600 0.053 0.000 1.111 179 S CA -0.973 57.219 58.200 -0.013 0.000 0.887 179 S CB 1.726 64.925 63.200 -0.002 0.000 1.095 179 S HN 0.632 nan 8.310 nan 0.000 0.476 180 M N 0.270 119.895 119.600 0.041 0.000 2.520 180 M HA 0.763 5.243 4.480 0.000 0.000 0.283 180 M C -1.029 175.256 176.300 -0.024 0.000 1.237 180 M CA -0.691 54.469 55.300 -0.233 0.000 0.885 180 M CB 2.163 34.177 32.600 -0.976 0.000 1.727 180 M HN 0.526 nan 8.290 nan 0.000 0.468 181 S N 1.033 116.735 115.700 0.003 0.000 2.537 181 S HA 0.790 5.261 4.470 0.000 0.000 0.301 181 S C -0.745 173.885 174.600 0.051 0.000 1.092 181 S CA -0.632 57.654 58.200 0.143 0.000 1.048 181 S CB 1.879 65.237 63.200 0.263 0.000 1.053 181 S HN 0.836 nan 8.310 nan 0.000 0.501 182 S N 1.309 117.073 115.700 0.107 0.000 2.561 182 S HA 0.686 5.156 4.470 0.000 0.000 0.303 182 S C -1.130 173.682 174.600 0.353 0.000 1.110 182 S CA -0.451 57.888 58.200 0.233 0.000 1.034 182 S CB 1.114 64.474 63.200 0.266 0.000 1.010 182 S HN 0.827 nan 8.310 nan 0.000 0.482 183 T N 5.003 119.688 114.554 0.219 0.000 2.840 183 T HA 0.429 4.779 4.350 0.000 0.000 0.287 183 T C -1.057 173.546 174.700 -0.161 0.000 0.991 183 T CA -0.420 61.710 62.100 0.050 0.000 0.964 183 T CB 1.097 69.968 68.868 0.005 0.000 0.954 183 T HN 0.522 nan 8.240 nan 0.000 0.438 184 L N 4.135 125.056 121.223 -0.504 0.000 2.262 184 L HA 0.559 4.899 4.340 0.000 0.000 0.288 184 L C -0.255 176.391 176.870 -0.373 0.000 1.035 184 L CA 0.188 54.633 54.840 -0.660 0.000 0.820 184 L CB 0.755 42.020 42.059 -1.323 0.000 1.204 184 L HN 0.561 nan 8.230 nan 0.000 0.424 185 T N 6.802 121.220 114.554 -0.228 0.000 2.758 185 T HA 0.617 4.967 4.350 0.000 0.000 0.285 185 T C -0.161 174.472 174.700 -0.111 0.000 0.981 185 T CA -0.246 61.761 62.100 -0.155 0.000 0.965 185 T CB 0.525 69.331 68.868 -0.102 0.000 0.927 185 T HN 0.449 nan 8.240 nan 0.000 0.448 186 L N 2.299 123.463 121.223 -0.098 0.000 2.301 186 L HA 0.635 4.975 4.340 0.000 0.000 0.264 186 L C 1.027 177.885 176.870 -0.020 0.000 1.016 186 L CA -1.336 53.488 54.840 -0.026 0.000 0.821 186 L CB 1.832 43.917 42.059 0.045 0.000 1.346 186 L HN 0.607 nan 8.230 nan 0.000 0.429 187 T N -2.954 111.611 114.554 0.019 0.000 2.860 187 T HA 0.103 4.453 4.350 0.000 0.000 0.299 187 T C 0.854 175.592 174.700 0.062 0.000 1.045 187 T CA -0.477 61.637 62.100 0.024 0.000 1.071 187 T CB 1.270 70.156 68.868 0.031 0.000 0.985 187 T HN 0.728 nan 8.240 nan 0.000 0.537 188 K N 0.675 121.107 120.400 0.053 0.000 2.103 188 K HA -0.223 4.097 4.320 0.000 0.000 0.207 188 K C 1.826 178.511 176.600 0.142 0.000 1.048 188 K CA 2.056 58.411 56.287 0.113 0.000 0.930 188 K CB -0.458 32.087 32.500 0.076 0.000 0.716 188 K HN 0.827 nan 8.250 nan 0.000 0.444 189 D N 0.253 120.704 120.400 0.085 0.000 2.104 189 D HA -0.185 4.455 4.640 0.000 0.000 0.194 189 D C 1.527 177.875 176.300 0.080 0.000 0.994 189 D CA 1.706 55.745 54.000 0.065 0.000 0.830 189 D CB 0.143 40.966 40.800 0.039 0.000 0.959 189 D HN 0.353 nan 8.370 nan 0.000 0.452 190 E N -1.115 119.149 120.200 0.108 0.000 2.051 190 E HA -0.220 4.131 4.350 0.000 0.000 0.192 190 E C 1.929 178.673 176.600 0.240 0.000 0.991 190 E CA 0.865 57.352 56.400 0.145 0.000 0.799 190 E CB -0.315 29.469 29.700 0.140 0.000 0.748 190 E HN 0.436 nan 8.360 nan 0.000 0.449 191 Y N 2.045 122.416 120.300 0.117 0.000 2.207 191 Y HA -0.206 4.344 4.550 0.000 0.000 0.287 191 Y C 1.543 177.559 175.900 0.194 0.000 1.156 191 Y CA 1.596 59.795 58.100 0.165 0.000 1.182 191 Y CB 0.043 38.522 38.460 0.032 0.000 0.979 191 Y HN -0.012 nan 8.280 nan 0.000 0.521 192 E N -0.454 119.780 120.200 0.056 0.000 2.502 192 E HA -0.033 4.317 4.350 0.000 0.000 0.194 192 E C 1.697 178.242 176.600 -0.092 0.000 1.062 192 E CA -0.025 56.338 56.400 -0.061 0.000 0.867 192 E CB 0.034 29.738 29.700 0.005 0.000 0.888 192 E HN 0.494 nan 8.360 nan 0.000 0.510 193 R N -0.198 120.230 120.500 -0.120 0.000 2.297 193 R HA 0.104 4.444 4.340 0.000 0.000 0.197 193 R C -0.063 175.847 176.300 -0.650 0.000 0.943 193 R CA 0.438 56.328 56.100 -0.351 0.000 1.038 193 R CB 0.272 30.334 30.300 -0.397 0.000 0.957 193 R HN 0.180 nan 8.270 nan 0.000 0.484 194 H N -2.647 116.395 119.070 -0.046 0.000 2.980 194 H HA 0.196 4.752 4.556 0.000 0.000 0.367 194 H C -0.115 175.148 175.328 -0.108 0.000 1.206 194 H CA -0.777 55.199 56.048 -0.121 0.000 1.126 194 H CB 1.652 31.272 29.762 -0.236 0.000 1.838 194 H HN -0.224 nan 8.280 nan 0.000 0.552 195 N N -0.301 118.386 118.700 -0.022 0.000 2.510 195 N HA 0.016 4.756 4.740 0.000 0.000 0.186 195 N C -0.209 175.276 175.510 -0.041 0.000 1.051 195 N CA 0.289 53.339 53.050 0.001 0.000 0.877 195 N CB 0.852 39.334 38.487 -0.008 0.000 1.183 195 N HN 0.350 nan 8.380 nan 0.000 0.443 196 S N -0.158 115.399 115.700 -0.238 0.000 2.438 196 S HA 0.394 4.864 4.470 0.000 0.000 0.293 196 S C -1.537 172.720 174.600 -0.572 0.000 1.141 196 S CA -0.466 57.568 58.200 -0.278 0.000 1.080 196 S CB -0.066 63.019 63.200 -0.193 0.000 0.978 196 S HN 0.189 nan 8.310 nan 0.000 0.479 197 Y N 2.453 122.492 120.300 -0.435 0.000 2.376 197 Y HA 0.481 5.031 4.550 0.000 0.000 0.340 197 Y C 0.475 176.211 175.900 -0.272 0.000 0.965 197 Y CA -0.624 57.244 58.100 -0.387 0.000 1.078 197 Y CB 2.479 40.531 38.460 -0.680 0.000 1.193 197 Y HN 0.508 nan 8.280 nan 0.000 0.452 198 T N 2.400 116.982 114.554 0.047 0.000 2.916 198 T HA 0.328 4.678 4.350 0.000 0.000 0.298 198 T C -1.443 173.180 174.700 -0.128 0.000 1.031 198 T CA -0.574 61.505 62.100 -0.034 0.000 0.993 198 T CB 1.249 70.071 68.868 -0.077 0.000 1.045 198 T HN 0.733 nan 8.240 nan 0.000 0.454 199 c N 3.592 121.997 118.600 -0.325 0.000 2.298 199 c HA 0.696 5.266 4.570 0.000 0.000 0.323 199 c C -0.210 173.651 174.090 -0.382 0.000 1.284 199 c CA -0.388 55.542 56.329 -0.664 0.000 1.577 199 c CB -0.388 41.639 42.510 -0.805 0.000 2.249 199 c HN 1.000 nan 8.230 nan 0.000 0.497 200 E N 3.920 123.910 120.200 -0.351 0.000 2.224 200 E HA 0.666 5.016 4.350 0.000 0.000 0.265 200 E C -1.054 175.424 176.600 -0.202 0.000 0.878 200 E CA -0.299 55.972 56.400 -0.215 0.000 0.759 200 E CB 1.765 31.375 29.700 -0.150 0.000 1.164 200 E HN 0.898 nan 8.360 nan 0.000 0.414 201 A N 3.402 126.122 122.820 -0.166 0.000 2.318 201 A HA 0.584 4.904 4.320 0.000 0.000 0.317 201 A C -0.645 176.881 177.584 -0.096 0.000 1.159 201 A CA -0.559 51.385 52.037 -0.155 0.000 0.799 201 A CB 1.623 20.505 19.000 -0.196 0.000 1.194 201 A HN 0.521 nan 8.150 nan 0.000 0.479 202 T N 2.899 117.411 114.554 -0.069 0.000 2.797 202 T HA 0.582 4.932 4.350 0.000 0.000 0.279 202 T C -0.674 174.037 174.700 0.019 0.000 0.991 202 T CA -0.177 61.907 62.100 -0.026 0.000 0.979 202 T CB 0.615 69.465 68.868 -0.030 0.000 0.943 202 T HN 0.718 nan 8.240 nan 0.000 0.444 203 H N 1.869 120.890 119.070 -0.083 0.000 2.961 203 H HA 0.253 4.809 4.556 0.000 0.000 0.371 203 H C 0.655 175.966 175.328 -0.029 0.000 1.190 203 H CA -0.749 55.253 56.048 -0.076 0.000 1.138 203 H CB 1.929 31.625 29.762 -0.110 0.000 1.816 203 H HN 0.663 nan 8.280 nan 0.000 0.551 204 K N 0.537 120.643 120.400 -0.490 0.000 2.360 204 K HA -0.101 4.219 4.320 0.000 0.000 0.201 204 K C 1.149 177.699 176.600 -0.083 0.000 1.046 204 K CA 1.976 58.114 56.287 -0.248 0.000 0.945 204 K CB -0.160 32.176 32.500 -0.273 0.000 0.750 204 K HN 0.492 nan 8.250 nan 0.000 0.464 205 T N -2.309 112.270 114.554 0.043 0.000 3.025 205 T HA -0.054 4.296 4.350 0.000 0.000 0.270 205 T C 0.783 175.539 174.700 0.094 0.000 1.126 205 T CA 0.537 62.729 62.100 0.153 0.000 1.105 205 T CB -0.050 69.001 68.868 0.306 0.000 0.884 205 T HN 0.214 nan 8.240 nan 0.000 0.522 206 S N -1.054 114.686 115.700 0.067 0.000 2.537 206 S HA 0.426 4.896 4.470 0.000 0.000 0.271 206 S C 0.621 175.230 174.600 0.016 0.000 1.148 206 S CA -0.122 58.101 58.200 0.038 0.000 0.868 206 S CB 1.616 64.840 63.200 0.040 0.000 1.115 206 S HN 0.137 nan 8.310 nan 0.000 0.461 207 T N 1.981 116.540 114.554 0.007 0.000 3.035 207 T HA 0.183 4.533 4.350 0.000 0.000 0.268 207 T C 0.416 175.114 174.700 -0.004 0.000 1.109 207 T CA 0.935 63.034 62.100 -0.002 0.000 1.119 207 T CB -0.231 68.636 68.868 -0.002 0.000 0.900 207 T HN 0.462 nan 8.240 nan 0.000 0.503 208 S N 2.753 118.452 115.700 -0.001 0.000 2.489 208 S HA 0.562 5.032 4.470 0.000 0.000 0.291 208 S C -2.570 172.024 174.600 -0.011 0.000 1.151 208 S CA -1.108 57.087 58.200 -0.007 0.000 1.082 208 S CB 1.626 64.823 63.200 -0.006 0.000 1.019 208 S HN 0.294 nan 8.310 nan 0.000 0.492 209 P HA 0.266 nan 4.420 nan 0.000 0.272 209 P C -0.798 176.479 177.300 -0.040 0.000 1.223 209 P CA -0.312 62.767 63.100 -0.035 0.000 0.784 209 P CB 0.339 32.011 31.700 -0.046 0.000 0.923 210 I N 1.490 122.028 120.570 -0.054 0.000 2.342 210 I HA 0.228 4.398 4.170 0.000 0.000 0.291 210 I C -0.314 175.753 176.117 -0.083 0.000 1.010 210 I CA -0.543 60.721 61.300 -0.061 0.000 1.308 210 I CB 1.013 38.974 38.000 -0.066 0.000 1.400 210 I HN -0.053 nan 8.210 nan 0.000 0.488 211 V N 7.046 126.917 119.914 -0.073 0.000 2.407 211 V HA 0.435 4.555 4.120 0.000 0.000 0.291 211 V C -0.183 175.866 176.094 -0.075 0.000 1.018 211 V CA -0.790 61.459 62.300 -0.084 0.000 0.842 211 V CB 1.625 33.408 31.823 -0.066 0.000 0.996 211 V HN 0.547 nan 8.190 nan 0.000 0.426 212 K N 3.255 123.598 120.400 -0.095 0.000 2.345 212 K HA 0.772 5.092 4.320 0.000 0.000 0.255 212 K C -0.401 176.173 176.600 -0.044 0.000 0.934 212 K CA -0.265 55.980 56.287 -0.069 0.000 0.801 212 K CB 2.327 34.772 32.500 -0.090 0.000 1.137 212 K HN 0.870 nan 8.250 nan 0.000 0.424 213 S N 1.431 117.135 115.700 0.006 0.000 2.651 213 S HA 0.851 5.321 4.470 0.000 0.000 0.279 213 S C -0.773 173.916 174.600 0.148 0.000 1.148 213 S CA -0.877 57.336 58.200 0.022 0.000 0.837 213 S CB 1.357 64.537 63.200 -0.035 0.000 1.138 213 S HN 0.475 nan 8.310 nan 0.000 0.478 214 F N -1.028 118.982 119.950 0.100 0.000 2.645 214 F HA 0.739 5.266 4.527 0.000 0.000 0.310 214 F C -1.458 174.432 175.800 0.150 0.000 1.102 214 F CA -1.078 56.982 58.000 0.100 0.000 0.952 214 F CB 1.039 40.095 39.000 0.092 0.000 1.326 214 F HN 0.479 nan 8.300 nan 0.000 0.456 215 N N 2.097 120.984 118.700 0.312 0.000 2.408 215 N HA 0.282 5.022 4.740 0.000 0.000 0.280 215 N C 0.698 176.437 175.510 0.382 0.000 1.002 215 N CA -0.666 52.516 53.050 0.219 0.000 0.907 215 N CB 2.308 40.866 38.487 0.119 0.000 1.161 215 N HN 0.889 nan 8.380 nan 0.000 0.488 216 R N 2.592 123.298 120.500 0.343 0.000 2.091 216 R HA -0.154 4.186 4.340 0.000 0.000 0.238 216 R C 1.171 177.576 176.300 0.176 0.000 1.136 216 R CA 1.570 57.854 56.100 0.307 0.000 0.959 216 R CB -0.013 30.325 30.300 0.063 0.000 0.856 216 R HN 0.602 nan 8.270 nan 0.000 0.437 217 N N 0.557 119.326 118.700 0.115 0.000 2.520 217 N HA -0.161 4.579 4.740 0.000 0.000 0.185 217 N C 0.504 176.060 175.510 0.077 0.000 1.068 217 N CA 1.180 54.274 53.050 0.073 0.000 0.911 217 N CB -0.065 38.449 38.487 0.045 0.000 0.961 217 N HN 0.498 nan 8.380 nan 0.000 0.446 218 E N -0.332 119.930 120.200 0.103 0.000 2.447 218 E HA 0.115 4.465 4.350 0.000 0.000 0.195 218 E C 0.327 176.974 176.600 0.078 0.000 1.028 218 E CA -0.227 56.224 56.400 0.085 0.000 0.876 218 E CB 0.344 30.100 29.700 0.094 0.000 0.885 218 E HN 0.291 nan 8.360 nan 0.000 0.500 219 C N 0.000 119.356 119.300 0.094 0.000 2.653 219 C HA 0.000 4.460 4.460 0.000 0.000 0.325 219 C CA 0.000 59.054 59.018 0.060 0.000 1.963 219 C CB 0.000 27.780 27.740 0.066 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568