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 2r3v_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSEVLLVSAP GKVILHGEHA VVHGKVALAV SLNLRTFLRL QPHSNGKVDL DATA SEQUENCE SLPNIGIKRA WDVARLQSLD TSFLXXXXVT TPTSEQVEKL KEVAGLPDDC DATA SEQUENCE AVTERLAVLA FLYLYLSICR KQRALPSLDI VVWSELPPGA GLGSSAAYSV DATA SEQUENCE CLAAALLTVC EEIPNPLKDG DCVNRWTKED LELINKWAFQ GERMIHGNPS DATA SEQUENCE GVDNAVSTWG GALRYHQGKI SSLKRSPALQ ILLTNTKVPR NTRALVAGVR DATA SEQUENCE NRLLKFPEIV APLLTSIDAI SLECERVLGE MGEAPAPEQY LVLEELIDMN DATA SEQUENCE QHHLNALGVG HASLDQLCQV TRARGLHSKL TGAGGGGCGI TLLKPGLEQP DATA SEQUENCE EVEATKQALT SCGFDCLETS IGAPGVSIHS ATSLDSRVQQ ALDG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.869 176.870 -0.001 0.000 1.165 2 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 2 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 3 S N 1.146 116.847 115.700 0.002 0.000 2.658 3 S HA 0.263 4.734 4.470 0.002 0.000 0.312 3 S C 0.260 174.867 174.600 0.011 0.000 1.006 3 S CA -0.194 58.011 58.200 0.008 0.000 0.855 3 S CB 1.505 64.713 63.200 0.012 0.000 1.053 3 S HN 0.821 nan 8.310 nan 0.000 0.455 4 E N 1.685 121.891 120.200 0.010 0.000 2.158 4 E HA 0.024 4.376 4.350 0.002 0.000 0.191 4 E C 0.380 176.986 176.600 0.010 0.000 0.982 4 E CA 0.811 57.215 56.400 0.008 0.000 0.823 4 E CB 0.097 29.799 29.700 0.003 0.000 0.766 4 E HN 0.439 nan 8.360 nan 0.000 0.468 5 V N 2.984 122.905 119.914 0.011 0.000 2.572 5 V HA 0.024 4.146 4.120 0.002 0.000 0.291 5 V C 0.133 176.252 176.094 0.042 0.000 1.039 5 V CA 0.340 62.651 62.300 0.017 0.000 1.055 5 V CB 0.511 32.344 31.823 0.017 0.000 0.969 5 V HN 0.153 nan 8.190 nan 0.000 0.482 6 L N 6.026 127.284 121.223 0.059 0.000 2.307 6 L HA 0.549 4.890 4.340 0.002 0.000 0.284 6 L C -0.594 176.354 176.870 0.130 0.000 1.023 6 L CA -0.637 54.260 54.840 0.094 0.000 0.810 6 L CB 1.682 43.803 42.059 0.104 0.000 1.231 6 L HN 0.482 nan 8.230 nan 0.000 0.423 7 L N 5.834 127.157 121.223 0.167 0.000 2.366 7 L HA 0.493 4.834 4.340 0.002 0.000 0.266 7 L C -0.436 176.637 176.870 0.339 0.000 1.010 7 L CA -0.398 54.586 54.840 0.239 0.000 0.879 7 L CB 1.470 43.668 42.059 0.233 0.000 1.228 7 L HN 0.365 nan 8.230 nan 0.000 0.439 8 V N 1.845 121.953 119.914 0.324 0.000 2.667 8 V HA 1.006 5.128 4.120 0.002 0.000 0.308 8 V C -0.158 176.092 176.094 0.259 0.000 1.048 8 V CA -0.080 62.419 62.300 0.331 0.000 0.928 8 V CB 1.569 33.560 31.823 0.279 0.000 1.004 8 V HN 0.805 nan 8.190 nan 0.000 0.444 9 S N 2.054 117.866 115.700 0.187 0.000 2.569 9 S HA 0.996 5.467 4.470 0.002 0.000 0.280 9 S C -0.505 174.045 174.600 -0.084 0.000 1.111 9 S CA -0.232 57.883 58.200 -0.141 0.000 0.887 9 S CB 1.843 64.786 63.200 -0.429 0.000 1.095 9 S HN 2.367 nan 8.310 nan 0.000 0.476 10 A N 1.842 124.552 122.820 -0.183 0.000 2.549 10 A HA 0.930 5.252 4.320 0.002 0.000 0.297 10 A C -3.231 174.271 177.584 -0.137 0.000 1.061 10 A CA -1.685 50.287 52.037 -0.108 0.000 0.690 10 A CB 1.669 20.619 19.000 -0.083 0.000 1.287 10 A HN 0.650 nan 8.150 nan 0.000 0.402 11 P HA 0.469 nan 4.420 nan 0.000 0.282 11 P C 0.276 177.547 177.300 -0.049 0.000 1.259 11 P CA 0.024 63.082 63.100 -0.069 0.000 0.826 11 P CB 1.760 33.441 31.700 -0.032 0.000 1.064 12 G N 1.234 110.005 108.800 -0.048 0.000 2.543 12 G HA2 0.407 4.368 3.960 0.002 0.000 0.290 12 G HA3 0.407 4.368 3.960 0.002 0.000 0.290 12 G C -0.704 174.183 174.900 -0.021 0.000 1.310 12 G CA -0.394 44.686 45.100 -0.034 0.000 1.025 12 G HN 0.624 nan 8.290 nan 0.000 0.502 13 K N -1.497 118.892 120.400 -0.019 0.000 2.395 13 K HA 0.634 4.955 4.320 0.002 0.000 0.247 13 K C -1.147 175.438 176.600 -0.026 0.000 0.973 13 K CA -0.602 55.676 56.287 -0.015 0.000 0.828 13 K CB 2.175 34.670 32.500 -0.008 0.000 1.272 13 K HN 0.751 nan 8.250 nan 0.000 0.439 14 V N 0.119 120.018 119.914 -0.026 0.000 2.971 14 V HA 0.552 4.673 4.120 0.002 0.000 0.309 14 V C -0.679 175.393 176.094 -0.038 0.000 1.130 14 V CA -1.047 61.231 62.300 -0.037 0.000 0.964 14 V CB 1.571 33.369 31.823 -0.042 0.000 1.029 14 V HN 0.738 nan 8.190 nan 0.000 0.427 15 I N 3.727 124.270 120.570 -0.044 0.000 2.337 15 I HA 0.248 4.419 4.170 0.002 0.000 0.291 15 I C 0.933 176.997 176.117 -0.088 0.000 1.046 15 I CA -0.306 60.969 61.300 -0.041 0.000 1.324 15 I CB 1.627 39.612 38.000 -0.025 0.000 1.409 15 I HN 0.736 nan 8.210 nan 0.000 0.494 16 L N 7.211 128.360 121.223 -0.124 0.000 2.131 16 L HA 0.146 4.488 4.340 0.002 0.000 0.206 16 L C 0.229 176.731 176.870 -0.614 0.000 1.087 16 L CA 1.773 56.418 54.840 -0.324 0.000 0.767 16 L CB -0.206 41.691 42.059 -0.270 0.000 0.917 16 L HN 0.522 nan 8.230 nan 0.000 0.441 17 H N -2.304 116.775 119.070 0.015 0.000 3.038 17 H HA 0.542 5.099 4.556 0.002 0.000 0.362 17 H C 0.333 175.676 175.328 0.026 0.000 1.167 17 H CA -0.215 55.843 56.048 0.017 0.000 1.197 17 H CB 1.502 31.269 29.762 0.007 0.000 1.840 17 H HN -0.016 nan 8.280 nan 0.000 0.540 18 G N 2.016 110.912 108.800 0.160 0.000 2.428 18 G HA2 -0.287 3.675 3.960 0.002 0.000 0.199 18 G HA3 -0.287 3.675 3.960 0.002 0.000 0.199 18 G C 1.020 175.982 174.900 0.105 0.000 1.005 18 G CA 0.546 45.712 45.100 0.111 0.000 0.671 18 G HN 0.505 nan 8.290 nan 0.000 0.485 19 E N 0.124 120.378 120.200 0.089 0.000 2.722 19 E HA -0.307 4.044 4.350 0.002 0.000 0.245 19 E C 1.601 178.206 176.600 0.010 0.000 1.004 19 E CA 2.530 58.968 56.400 0.063 0.000 1.405 19 E CB -0.544 29.257 29.700 0.168 0.000 1.325 19 E HN 0.789 nan 8.360 nan 0.000 0.479 20 H N -2.697 116.427 119.070 0.090 0.000 2.893 20 H HA 0.482 5.039 4.556 0.002 0.000 0.270 20 H C 1.491 176.922 175.328 0.171 0.000 1.095 20 H CA 0.378 56.496 56.048 0.117 0.000 1.186 20 H CB 0.747 30.584 29.762 0.125 0.000 1.562 20 H HN 0.233 nan 8.280 nan 0.000 0.536 21 A N 1.484 124.445 122.820 0.236 0.000 1.854 21 A HA -0.126 4.195 4.320 0.002 0.000 0.214 21 A C 2.557 180.225 177.584 0.140 0.000 1.192 21 A CA 1.698 53.851 52.037 0.195 0.000 0.611 21 A CB -0.978 18.094 19.000 0.120 0.000 0.832 21 A HN 0.207 nan 8.150 nan 0.000 0.442 22 V N -1.362 118.588 119.914 0.059 0.000 2.313 22 V HA -0.292 3.830 4.120 0.002 0.000 0.253 22 V C 2.114 178.187 176.094 -0.036 0.000 1.070 22 V CA 2.410 64.700 62.300 -0.017 0.000 1.057 22 V CB -1.854 29.979 31.823 0.016 0.000 0.653 22 V HN 0.221 nan 8.190 nan 0.000 0.450 23 V N 0.418 120.304 119.914 -0.046 0.000 2.982 23 V HA -0.176 3.946 4.120 0.002 0.000 0.265 23 V C 1.818 177.642 176.094 -0.451 0.000 1.122 23 V CA 2.103 64.275 62.300 -0.214 0.000 1.143 23 V CB -1.423 30.252 31.823 -0.246 0.000 0.726 23 V HN 0.806 nan 8.190 nan 0.000 0.507 24 H N -0.942 118.147 119.070 0.031 0.000 2.510 24 H HA 0.380 4.937 4.556 0.002 0.000 0.266 24 H C 1.593 176.929 175.328 0.015 0.000 1.146 24 H CA 0.635 56.699 56.048 0.027 0.000 0.993 24 H CB 0.643 30.427 29.762 0.038 0.000 1.727 24 H HN 0.394 nan 8.280 nan 0.000 0.590 25 G N 1.507 110.335 108.800 0.048 0.000 2.141 25 G HA2 -0.242 3.720 3.960 0.002 0.000 0.242 25 G HA3 -0.242 3.720 3.960 0.002 0.000 0.242 25 G C 0.291 175.199 174.900 0.013 0.000 0.982 25 G CA -0.103 45.028 45.100 0.052 0.000 0.662 25 G HN 0.123 nan 8.290 nan 0.000 0.527 26 K N -0.391 119.981 120.400 -0.047 0.000 2.210 26 K HA 0.723 5.044 4.320 0.002 0.000 0.236 26 K C 0.381 176.794 176.600 -0.311 0.000 1.016 26 K CA -0.844 55.365 56.287 -0.129 0.000 0.913 26 K CB 1.447 33.936 32.500 -0.018 0.000 1.141 26 K HN 0.124 nan 8.250 nan 0.000 0.462 27 V N 1.349 121.077 119.914 -0.309 0.000 2.383 27 V HA 0.389 4.510 4.120 0.002 0.000 0.275 27 V C 0.105 176.146 176.094 -0.089 0.000 1.036 27 V CA -0.716 61.400 62.300 -0.306 0.000 0.889 27 V CB 0.918 32.581 31.823 -0.267 0.000 0.985 27 V HN 0.805 nan 8.190 nan 0.000 0.459 28 A N 6.129 128.933 122.820 -0.026 0.000 2.320 28 A HA 0.906 5.228 4.320 0.002 0.000 0.334 28 A C -0.789 176.850 177.584 0.092 0.000 1.147 28 A CA -0.667 51.413 52.037 0.073 0.000 0.820 28 A CB 1.069 20.149 19.000 0.133 0.000 1.218 28 A HN 0.771 nan 8.150 nan 0.000 0.482 29 L N 1.719 122.999 121.223 0.095 0.000 2.345 29 L HA 0.559 4.900 4.340 0.002 0.000 0.274 29 L C 0.176 177.076 176.870 0.050 0.000 0.999 29 L CA -0.465 54.424 54.840 0.082 0.000 0.849 29 L CB 1.443 43.567 42.059 0.108 0.000 1.220 29 L HN 0.800 nan 8.230 nan 0.000 0.422 30 A N 4.091 126.941 122.820 0.049 0.000 2.274 30 A HA 0.730 5.051 4.320 0.002 0.000 0.309 30 A C -0.138 177.462 177.584 0.026 0.000 1.226 30 A CA -0.472 51.579 52.037 0.024 0.000 0.853 30 A CB 1.067 20.076 19.000 0.015 0.000 1.146 30 A HN 0.500 nan 8.150 nan 0.000 0.518 31 V N 0.977 120.898 119.914 0.011 0.000 2.919 31 V HA 0.859 4.980 4.120 0.002 0.000 0.316 31 V C 0.286 176.390 176.094 0.016 0.000 1.077 31 V CA -0.392 61.919 62.300 0.019 0.000 0.977 31 V CB 1.406 33.234 31.823 0.008 0.000 1.039 31 V HN 1.112 nan 8.190 nan 0.000 0.441 32 S N 2.848 118.564 115.700 0.027 0.000 2.565 32 S HA 0.592 5.063 4.470 0.002 0.000 0.274 32 S C -0.403 174.202 174.600 0.009 0.000 1.309 32 S CA -0.614 57.598 58.200 0.020 0.000 1.043 32 S CB 1.118 64.338 63.200 0.033 0.000 0.939 32 S HN 1.019 nan 8.310 nan 0.000 0.504 33 L N 2.889 124.109 121.223 -0.004 0.000 2.277 33 L HA 0.381 4.723 4.340 0.002 0.000 0.284 33 L C 0.246 177.109 176.870 -0.012 0.000 1.028 33 L CA -0.495 54.339 54.840 -0.010 0.000 0.835 33 L CB 0.706 42.752 42.059 -0.022 0.000 1.215 33 L HN 0.857 nan 8.230 nan 0.000 0.425 34 N N 3.968 122.669 118.700 0.002 0.000 2.747 34 N HA -0.030 4.711 4.740 0.002 0.000 0.252 34 N C -0.273 175.238 175.510 0.002 0.000 1.352 34 N CA 0.150 53.204 53.050 0.006 0.000 0.960 34 N CB -0.276 38.228 38.487 0.028 0.000 1.303 34 N HN 0.412 nan 8.380 nan 0.000 0.518 35 L N 1.753 122.963 121.223 -0.022 0.000 2.701 35 L HA 0.302 4.643 4.340 0.002 0.000 0.237 35 L C 0.128 176.952 176.870 -0.078 0.000 1.204 35 L CA -0.340 54.480 54.840 -0.032 0.000 1.109 35 L CB -0.228 41.806 42.059 -0.042 0.000 1.409 35 L HN 0.106 nan 8.230 nan 0.000 0.428 36 R N 0.169 120.617 120.500 -0.088 0.000 2.817 36 R HA 0.190 4.532 4.340 0.002 0.000 0.264 36 R C 0.006 176.101 176.300 -0.341 0.000 1.009 36 R CA 0.193 56.147 56.100 -0.243 0.000 1.133 36 R CB 0.152 30.222 30.300 -0.383 0.000 1.013 36 R HN 0.265 nan 8.270 nan 0.000 0.453 37 T N 2.304 116.593 114.554 -0.442 0.000 2.829 37 T HA 0.515 4.866 4.350 0.002 0.000 0.280 37 T C -0.881 173.550 174.700 -0.449 0.000 0.999 37 T CA -0.432 61.488 62.100 -0.300 0.000 0.983 37 T CB 0.560 69.352 68.868 -0.127 0.000 0.968 37 T HN 0.223 nan 8.240 nan 0.000 0.446 38 F N 2.027 122.009 119.950 0.054 0.000 2.538 38 F HA 0.753 5.281 4.527 0.002 0.000 0.325 38 F C -0.185 175.704 175.800 0.150 0.000 1.066 38 F CA -1.239 56.836 58.000 0.125 0.000 0.946 38 F CB 1.458 40.554 39.000 0.161 0.000 1.199 38 F HN 0.261 nan 8.300 nan 0.000 0.473 39 L N 2.715 124.132 121.223 0.323 0.000 2.439 39 L HA 0.536 4.877 4.340 0.002 0.000 0.270 39 L C -0.928 176.073 176.870 0.217 0.000 0.972 39 L CA -0.590 54.389 54.840 0.232 0.000 0.836 39 L CB 1.475 43.625 42.059 0.151 0.000 1.255 39 L HN 0.653 nan 8.230 nan 0.000 0.404 40 R N 5.872 126.480 120.500 0.179 0.000 2.246 40 R HA 0.502 4.844 4.340 0.002 0.000 0.332 40 R C -1.837 174.526 176.300 0.105 0.000 0.974 40 R CA -0.534 55.648 56.100 0.137 0.000 0.837 40 R CB 1.167 31.535 30.300 0.112 0.000 1.145 40 R HN 0.737 nan 8.270 nan 0.000 0.467 41 L N 4.219 125.498 121.223 0.093 0.000 2.333 41 L HA 0.449 4.791 4.340 0.002 0.000 0.280 41 L C -1.308 175.576 176.870 0.023 0.000 1.004 41 L CA -0.400 54.482 54.840 0.070 0.000 0.820 41 L CB 1.621 43.730 42.059 0.083 0.000 1.247 41 L HN 0.702 nan 8.230 nan 0.000 0.416 42 Q N 6.275 126.055 119.800 -0.033 0.000 2.271 42 Q HA 0.527 4.868 4.340 0.002 0.000 0.268 42 Q C -2.710 173.146 176.000 -0.240 0.000 1.021 42 Q CA -1.865 53.862 55.803 -0.127 0.000 0.802 42 Q CB 2.866 31.501 28.738 -0.172 0.000 1.282 42 Q HN 0.368 nan 8.270 nan 0.000 0.431 43 P HA 0.169 nan 4.420 nan 0.000 0.276 43 P C -1.204 176.006 177.300 -0.151 0.000 1.235 43 P CA 0.022 63.059 63.100 -0.106 0.000 0.772 43 P CB 0.615 32.298 31.700 -0.029 0.000 0.871 44 H N 0.588 119.694 119.070 0.060 0.000 2.651 44 H HA 0.336 4.893 4.556 0.002 0.000 0.353 44 H C 1.004 176.359 175.328 0.044 0.000 1.178 44 H CA -0.532 55.546 56.048 0.050 0.000 1.224 44 H CB 1.720 31.514 29.762 0.055 0.000 1.702 44 H HN 0.234 nan 8.280 nan 0.000 0.550 45 S N 0.328 116.148 115.700 0.199 0.000 2.458 45 S HA -0.086 4.386 4.470 0.002 0.000 0.223 45 S C 0.876 175.525 174.600 0.082 0.000 1.019 45 S CA -0.021 58.242 58.200 0.105 0.000 0.937 45 S CB -0.062 63.181 63.200 0.072 0.000 0.788 45 S HN 0.591 nan 8.310 nan 0.000 0.511 46 N N 2.173 120.916 118.700 0.072 0.000 2.452 46 N HA 0.205 4.947 4.740 0.002 0.000 0.266 46 N C 0.418 175.972 175.510 0.074 0.000 1.175 46 N CA 0.066 53.137 53.050 0.034 0.000 0.945 46 N CB 0.706 39.166 38.487 -0.044 0.000 1.063 46 N HN 0.109 nan 8.380 nan 0.000 0.472 47 G N 3.407 112.245 108.800 0.063 0.000 2.894 47 G HA2 0.041 4.003 3.960 0.002 0.000 0.265 47 G HA3 0.041 4.003 3.960 0.002 0.000 0.265 47 G C -0.347 174.609 174.900 0.093 0.000 0.735 47 G CA 0.132 45.281 45.100 0.081 0.000 2.064 47 G HN 0.594 nan 8.290 nan 0.000 0.590 48 K N -0.115 120.354 120.400 0.115 0.000 2.535 48 K HA 0.386 4.708 4.320 0.002 0.000 0.251 48 K C -1.472 175.236 176.600 0.181 0.000 0.942 48 K CA -0.821 55.543 56.287 0.128 0.000 0.798 48 K CB 3.161 35.705 32.500 0.073 0.000 1.267 48 K HN 0.007 nan 8.250 nan 0.000 0.434 49 V N 3.969 124.011 119.914 0.213 0.000 2.347 49 V HA 0.436 4.558 4.120 0.002 0.000 0.280 49 V C -1.410 174.882 176.094 0.329 0.000 1.021 49 V CA -0.184 62.264 62.300 0.248 0.000 0.847 49 V CB 1.122 32.996 31.823 0.084 0.000 0.990 49 V HN 0.848 nan 8.190 nan 0.000 0.444 50 D N 6.001 126.547 120.400 0.242 0.000 2.780 50 D HA 0.315 4.957 4.640 0.002 0.000 0.242 50 D C -1.058 175.280 176.300 0.063 0.000 1.135 50 D CA -0.534 53.555 54.000 0.148 0.000 0.859 50 D CB 2.411 43.244 40.800 0.055 0.000 1.530 50 D HN 0.565 nan 8.370 nan 0.000 0.493 51 L N 1.163 122.380 121.223 -0.010 0.000 2.296 51 L HA 0.394 4.735 4.340 0.002 0.000 0.286 51 L C -0.523 176.306 176.870 -0.069 0.000 1.023 51 L CA -0.505 54.243 54.840 -0.153 0.000 0.812 51 L CB 1.585 43.447 42.059 -0.329 0.000 1.223 51 L HN 0.515 nan 8.230 nan 0.000 0.421 52 S N 6.032 121.711 115.700 -0.034 0.000 2.596 52 S HA 0.584 5.055 4.470 0.002 0.000 0.318 52 S C -0.793 173.829 174.600 0.037 0.000 1.097 52 S CA -0.602 57.599 58.200 0.001 0.000 1.080 52 S CB 0.735 63.943 63.200 0.014 0.000 0.991 52 S HN 0.583 nan 8.310 nan 0.000 0.471 53 L N 7.056 128.300 121.223 0.035 0.000 2.445 53 L HA 0.381 4.723 4.340 0.002 0.000 0.252 53 L C -1.950 174.968 176.870 0.079 0.000 1.105 53 L CA -1.971 52.909 54.840 0.067 0.000 0.943 53 L CB 1.598 43.669 42.059 0.021 0.000 1.277 53 L HN 0.449 nan 8.230 nan 0.000 0.465 54 P HA -0.195 nan 4.420 nan 0.000 0.216 54 P C 1.089 178.474 177.300 0.141 0.000 1.157 54 P CA 1.546 64.702 63.100 0.094 0.000 0.880 54 P CB 0.182 31.918 31.700 0.060 0.000 0.791 55 N N -1.181 117.675 118.700 0.261 0.000 2.132 55 N HA -0.169 4.573 4.740 0.002 0.000 0.191 55 N C 1.134 176.702 175.510 0.098 0.000 1.015 55 N CA 0.790 53.976 53.050 0.227 0.000 0.864 55 N CB -0.213 38.374 38.487 0.168 0.000 1.006 55 N HN 0.059 nan 8.380 nan 0.000 0.430 56 I N -1.085 119.519 120.570 0.057 0.000 3.941 56 I HA 0.119 4.290 4.170 0.002 0.000 0.321 56 I C 1.334 177.463 176.117 0.019 0.000 1.284 56 I CA 0.538 61.850 61.300 0.020 0.000 1.226 56 I CB -0.428 37.566 38.000 -0.011 0.000 1.045 56 I HN 0.171 nan 8.210 nan 0.000 0.420 57 G N 3.266 112.082 108.800 0.027 0.000 2.198 57 G HA2 -0.248 3.714 3.960 0.002 0.000 0.257 57 G HA3 -0.248 3.714 3.960 0.002 0.000 0.257 57 G C 0.233 175.132 174.900 -0.001 0.000 1.042 57 G CA 0.558 45.665 45.100 0.013 0.000 0.791 57 G HN 0.519 nan 8.290 nan 0.000 0.502 58 I N -3.622 116.946 120.570 -0.003 0.000 2.569 58 I HA 0.932 5.103 4.170 0.002 0.000 0.296 58 I C -0.473 175.630 176.117 -0.024 0.000 1.028 58 I CA -1.422 59.869 61.300 -0.015 0.000 1.082 58 I CB 2.156 40.149 38.000 -0.011 0.000 1.264 58 I HN -0.060 nan 8.210 nan 0.000 0.429 59 K N 4.411 124.783 120.400 -0.047 0.000 2.553 59 K HA 0.584 4.905 4.320 0.002 0.000 0.250 59 K C -1.267 175.256 176.600 -0.129 0.000 0.953 59 K CA -0.834 55.411 56.287 -0.069 0.000 0.800 59 K CB 2.816 35.282 32.500 -0.058 0.000 1.243 59 K HN 0.596 nan 8.250 nan 0.000 0.435 60 R N 1.304 121.694 120.500 -0.184 0.000 2.795 60 R HA 0.786 5.128 4.340 0.002 0.000 0.275 60 R C -1.789 174.176 176.300 -0.558 0.000 0.981 60 R CA -0.435 55.412 56.100 -0.421 0.000 0.917 60 R CB 2.068 32.085 30.300 -0.471 0.000 1.202 60 R HN 0.754 nan 8.270 nan 0.000 0.469 61 A N 2.306 124.651 122.820 -0.792 0.000 2.527 61 A HA 0.812 5.133 4.320 0.002 0.000 0.293 61 A C -1.823 175.343 177.584 -0.696 0.000 1.117 61 A CA -0.657 51.086 52.037 -0.490 0.000 0.723 61 A CB 1.381 20.262 19.000 -0.199 0.000 1.313 61 A HN 0.517 nan 8.150 nan 0.000 0.411 62 W N 0.684 121.981 121.300 -0.005 0.000 3.138 62 W HA 0.290 4.951 4.660 0.002 0.000 0.331 62 W C -1.423 175.095 176.519 -0.003 0.000 1.166 62 W CA -0.776 56.564 57.345 -0.009 0.000 1.212 62 W CB 1.949 31.388 29.460 -0.034 0.000 1.399 62 W HN 0.696 nan 8.180 nan 0.000 0.514 63 D N 2.112 122.634 120.400 0.203 0.000 2.359 63 D HA 0.081 4.722 4.640 0.002 0.000 0.250 63 D C 1.613 177.999 176.300 0.144 0.000 1.264 63 D CA 0.100 54.178 54.000 0.131 0.000 0.911 63 D CB 1.002 41.856 40.800 0.090 0.000 1.056 63 D HN 0.208 nan 8.370 nan 0.000 0.499 64 V N 1.720 121.717 119.914 0.138 0.000 2.313 64 V HA -0.379 3.742 4.120 0.002 0.000 0.253 64 V C 2.073 178.230 176.094 0.105 0.000 1.070 64 V CA 2.187 64.567 62.300 0.134 0.000 1.057 64 V CB -0.981 30.923 31.823 0.135 0.000 0.653 64 V HN 0.476 nan 8.190 nan 0.000 0.450 65 A N 0.611 123.483 122.820 0.087 0.000 1.908 65 A HA -0.232 4.089 4.320 0.002 0.000 0.218 65 A C 2.512 180.138 177.584 0.070 0.000 1.181 65 A CA 2.241 54.319 52.037 0.068 0.000 0.627 65 A CB -0.727 18.305 19.000 0.055 0.000 0.818 65 A HN 0.641 nan 8.150 nan 0.000 0.445 66 R N -1.147 119.404 120.500 0.084 0.000 2.148 66 R HA -0.081 4.260 4.340 0.002 0.000 0.227 66 R C 1.593 177.949 176.300 0.094 0.000 1.103 66 R CA 1.211 57.365 56.100 0.090 0.000 0.983 66 R CB -0.228 30.138 30.300 0.109 0.000 0.874 66 R HN 0.401 nan 8.270 nan 0.000 0.451 67 L N 0.556 121.838 121.223 0.099 0.000 2.102 67 L HA 0.006 4.347 4.340 0.002 0.000 0.202 67 L C 2.294 179.205 176.870 0.068 0.000 1.076 67 L CA 1.550 56.437 54.840 0.078 0.000 0.761 67 L CB -0.818 41.280 42.059 0.065 0.000 0.921 67 L HN 0.147 nan 8.230 nan 0.000 0.444 68 Q N -0.809 119.033 119.800 0.069 0.000 2.152 68 Q HA -0.208 4.134 4.340 0.002 0.000 0.206 68 Q C 2.279 178.304 176.000 0.041 0.000 0.985 68 Q CA 1.832 57.662 55.803 0.046 0.000 0.863 68 Q CB -0.127 28.636 28.738 0.042 0.000 0.904 68 Q HN 0.484 nan 8.270 nan 0.000 0.422 69 S N 0.794 116.524 115.700 0.049 0.000 2.359 69 S HA -0.160 4.311 4.470 0.002 0.000 0.222 69 S C 0.625 175.256 174.600 0.051 0.000 1.038 69 S CA 0.611 58.838 58.200 0.045 0.000 1.051 69 S CB -0.389 62.840 63.200 0.048 0.000 0.944 69 S HN 0.182 nan 8.310 nan 0.000 0.433 70 L N 3.637 124.899 121.223 0.066 0.000 2.573 70 L HA -0.053 4.288 4.340 0.002 0.000 0.290 70 L C 0.668 177.597 176.870 0.098 0.000 1.247 70 L CA 0.274 55.168 54.840 0.090 0.000 0.876 70 L CB -0.144 41.990 42.059 0.125 0.000 1.123 70 L HN 0.328 nan 8.230 nan 0.000 0.505 71 D N 0.609 121.080 120.400 0.118 0.000 2.688 71 D HA -0.034 4.608 4.640 0.002 0.000 0.228 71 D C 0.549 176.984 176.300 0.225 0.000 1.116 71 D CA -0.158 53.915 54.000 0.120 0.000 1.023 71 D CB -0.407 40.450 40.800 0.095 0.000 1.100 71 D HN 0.659 nan 8.370 nan 0.000 0.487 72 T N -1.631 113.012 114.554 0.148 0.000 4.612 72 T HA 0.021 4.373 4.350 0.002 0.000 0.226 72 T C 1.130 175.729 174.700 -0.168 0.000 0.789 72 T CA -0.291 61.801 62.100 -0.013 0.000 0.896 72 T CB -0.609 68.174 68.868 -0.142 0.000 1.419 72 T HN 0.210 nan 8.240 nan 0.000 0.898 73 S N 0.573 116.297 115.700 0.039 0.000 2.524 73 S HA 0.139 4.610 4.470 0.002 0.000 0.215 73 S C 0.854 175.464 174.600 0.017 0.000 0.986 73 S CA -0.875 57.324 58.200 -0.000 0.000 0.911 73 S CB -0.706 62.531 63.200 0.061 0.000 0.805 73 S HN 0.703 nan 8.310 nan 0.000 0.501 74 F N 2.105 122.044 119.950 -0.019 0.000 2.818 74 F HA 0.690 5.219 4.527 0.002 0.000 0.303 74 F C -0.161 175.633 175.800 -0.011 0.000 1.250 74 F CA -1.332 56.663 58.000 -0.007 0.000 1.409 74 F CB -1.087 37.913 39.000 0.000 0.000 1.183 74 F HN 0.013 nan 8.300 nan 0.000 0.534 81 T N 0.435 115.005 114.554 0.026 0.000 3.795 81 T HA -0.299 4.053 4.350 0.002 0.000 0.370 81 T C 1.188 175.908 174.700 0.033 0.000 0.761 81 T CA 2.109 64.224 62.100 0.024 0.000 1.923 81 T CB -3.235 65.647 68.868 0.023 0.000 1.795 81 T HN 1.856 nan 8.240 nan 0.000 0.762 82 T N -2.024 112.559 114.554 0.048 0.000 2.778 82 T HA -0.027 4.324 4.350 0.002 0.000 0.269 82 T C -1.436 173.336 174.700 0.120 0.000 1.050 82 T CA 0.847 63.011 62.100 0.107 0.000 1.137 82 T CB -1.429 67.558 68.868 0.197 0.000 0.860 82 T HN 0.521 nan 8.240 nan 0.000 0.468 83 P HA 0.317 nan 4.420 nan 0.000 0.268 83 P C -0.476 176.845 177.300 0.034 0.000 1.282 83 P CA 0.394 63.490 63.100 -0.006 0.000 0.880 83 P CB 0.440 32.080 31.700 -0.099 0.000 0.971 84 T N 1.215 115.818 114.554 0.081 0.000 2.918 84 T HA 0.194 4.546 4.350 0.002 0.000 0.286 84 T C 1.494 176.234 174.700 0.067 0.000 1.026 84 T CA -0.298 61.847 62.100 0.075 0.000 1.031 84 T CB 1.190 70.121 68.868 0.104 0.000 1.046 84 T HN 0.235 nan 8.240 nan 0.000 0.479 85 S N 1.285 117.012 115.700 0.045 0.000 2.383 85 S HA -0.146 4.326 4.470 0.002 0.000 0.227 85 S C 1.716 176.338 174.600 0.037 0.000 1.026 85 S CA 1.180 59.400 58.200 0.033 0.000 0.981 85 S CB -0.358 62.855 63.200 0.021 0.000 0.818 85 S HN 0.817 nan 8.310 nan 0.000 0.472 86 E N 1.356 121.580 120.200 0.041 0.000 2.047 86 E HA -0.213 4.138 4.350 0.002 0.000 0.191 86 E C 2.245 178.873 176.600 0.047 0.000 0.987 86 E CA 1.142 57.553 56.400 0.018 0.000 0.799 86 E CB -0.282 29.428 29.700 0.016 0.000 0.752 86 E HN 0.735 nan 8.360 nan 0.000 0.449 87 Q N 0.337 120.231 119.800 0.158 0.000 1.942 87 Q HA -0.152 4.189 4.340 0.002 0.000 0.203 87 Q C 2.464 178.611 176.000 0.244 0.000 0.987 87 Q CA 1.935 57.930 55.803 0.320 0.000 0.844 87 Q CB -0.252 28.689 28.738 0.337 0.000 0.911 87 Q HN 0.209 nan 8.270 nan 0.000 0.423 88 V N 1.385 121.400 119.914 0.167 0.000 2.439 88 V HA -0.329 3.793 4.120 0.002 0.000 0.253 88 V C 2.140 178.290 176.094 0.094 0.000 1.074 88 V CA 2.267 64.639 62.300 0.119 0.000 1.076 88 V CB -0.723 31.135 31.823 0.059 0.000 0.664 88 V HN 0.407 nan 8.190 nan 0.000 0.461 89 E N 0.216 120.455 120.200 0.064 0.000 2.015 89 E HA -0.219 4.133 4.350 0.002 0.000 0.191 89 E C 2.357 178.969 176.600 0.021 0.000 0.991 89 E CA 1.298 57.715 56.400 0.029 0.000 0.802 89 E CB -0.086 29.614 29.700 0.000 0.000 0.759 89 E HN 0.565 nan 8.360 nan 0.000 0.447 90 K N 0.206 120.592 120.400 -0.023 0.000 2.074 90 K HA -0.203 4.118 4.320 0.002 0.000 0.209 90 K C 2.273 178.917 176.600 0.074 0.000 1.048 90 K CA 1.088 57.323 56.287 -0.085 0.000 0.926 90 K CB -0.261 31.961 32.500 -0.463 0.000 0.713 90 K HN 0.131 nan 8.250 nan 0.000 0.444 91 L N 1.841 123.173 121.223 0.182 0.000 2.079 91 L HA -0.204 4.137 4.340 0.002 0.000 0.210 91 L C 2.016 178.957 176.870 0.120 0.000 1.081 91 L CA 1.747 56.697 54.840 0.182 0.000 0.752 91 L CB -0.174 42.004 42.059 0.198 0.000 0.896 91 L HN 0.071 nan 8.230 nan 0.000 0.433 92 K N -0.871 119.589 120.400 0.100 0.000 2.148 92 K HA -0.154 4.168 4.320 0.002 0.000 0.204 92 K C 1.912 178.568 176.600 0.092 0.000 1.050 92 K CA 1.332 57.675 56.287 0.092 0.000 0.942 92 K CB -0.083 32.459 32.500 0.069 0.000 0.724 92 K HN 0.460 nan 8.250 nan 0.000 0.446 93 E N 0.479 120.723 120.200 0.073 0.000 2.031 93 E HA -0.163 4.188 4.350 0.002 0.000 0.193 93 E C 2.054 178.714 176.600 0.100 0.000 0.994 93 E CA 1.338 57.777 56.400 0.066 0.000 0.800 93 E CB -0.097 29.621 29.700 0.030 0.000 0.752 93 E HN 0.021 nan 8.360 nan 0.000 0.447 94 V N 1.877 121.856 119.914 0.107 0.000 2.392 94 V HA -0.309 3.812 4.120 0.002 0.000 0.249 94 V C 2.258 178.475 176.094 0.205 0.000 1.059 94 V CA 1.654 64.029 62.300 0.124 0.000 1.051 94 V CB -1.004 30.862 31.823 0.072 0.000 0.658 94 V HN 0.306 nan 8.190 nan 0.000 0.455 95 A N 0.146 123.083 122.820 0.195 0.000 2.106 95 A HA 0.060 4.381 4.320 0.002 0.000 0.207 95 A C 2.093 179.922 177.584 0.409 0.000 1.226 95 A CA 2.623 54.848 52.037 0.313 0.000 0.783 95 A CB -1.290 17.837 19.000 0.213 0.000 0.826 95 A HN 1.571 nan 8.150 nan 0.000 0.507 96 G N -2.803 106.135 108.800 0.230 0.000 2.145 96 G HA2 -0.062 3.899 3.960 0.002 0.000 0.145 96 G HA3 -0.062 3.899 3.960 0.002 0.000 0.145 96 G C -0.090 174.869 174.900 0.099 0.000 1.017 96 G CA -0.023 45.167 45.100 0.149 0.000 0.682 96 G HN 0.578 nan 8.290 nan 0.000 0.504 97 L N 2.812 124.103 121.223 0.114 0.000 2.485 97 L HA 0.268 4.610 4.340 0.002 0.000 0.279 97 L C -1.029 175.870 176.870 0.049 0.000 1.124 97 L CA -1.468 53.420 54.840 0.080 0.000 0.888 97 L CB 0.239 42.352 42.059 0.090 0.000 1.217 97 L HN 0.082 nan 8.230 nan 0.000 0.464 98 P HA -0.088 nan 4.420 nan 0.000 0.255 98 P C 0.220 177.532 177.300 0.019 0.000 1.161 98 P CA -0.036 63.074 63.100 0.017 0.000 0.768 98 P CB 0.434 32.136 31.700 0.004 0.000 0.746 99 D N 2.240 122.652 120.400 0.019 0.000 1.446 99 D HA -0.281 4.360 4.640 0.002 0.000 0.629 99 D C 0.528 176.838 176.300 0.017 0.000 0.638 99 D CA 1.566 55.577 54.000 0.018 0.000 1.738 99 D CB -0.992 39.816 40.800 0.013 0.000 0.375 99 D HN 0.492 nan 8.370 nan 0.000 0.215 100 D N 1.312 121.719 120.400 0.013 0.000 2.348 100 D HA 0.180 4.821 4.640 0.002 0.000 0.259 100 D C -0.947 175.360 176.300 0.012 0.000 1.296 100 D CA -0.006 54.001 54.000 0.012 0.000 0.931 100 D CB 0.026 40.831 40.800 0.009 0.000 1.067 100 D HN 0.220 nan 8.370 nan 0.000 0.503 101 C N 3.584 122.894 119.300 0.016 0.000 2.634 101 C HA 0.752 5.214 4.460 0.002 0.000 0.313 101 C C 0.136 175.135 174.990 0.016 0.000 1.198 101 C CA -0.578 58.450 59.018 0.016 0.000 1.605 101 C CB 0.774 28.529 27.740 0.024 0.000 2.196 101 C HN 0.727 nan 8.230 nan 0.000 0.486 102 A N 4.326 127.154 122.820 0.012 0.000 2.566 102 A HA 0.293 4.614 4.320 0.002 0.000 0.245 102 A C 1.118 178.709 177.584 0.012 0.000 1.056 102 A CA 0.362 52.405 52.037 0.010 0.000 0.757 102 A CB 0.139 19.142 19.000 0.005 0.000 0.979 102 A HN 1.248 nan 8.150 nan 0.000 0.508 103 V N 3.427 123.348 119.914 0.011 0.000 2.324 103 V HA -0.265 3.856 4.120 0.002 0.000 0.250 103 V C 2.658 178.757 176.094 0.007 0.000 1.060 103 V CA 2.818 65.125 62.300 0.013 0.000 1.042 103 V CB -1.236 30.595 31.823 0.014 0.000 0.650 103 V HN 1.011 nan 8.190 nan 0.000 0.450 104 T N 0.535 115.089 114.554 0.000 0.000 2.684 104 T HA -0.250 4.101 4.350 0.002 0.000 0.267 104 T C 1.745 176.430 174.700 -0.025 0.000 1.036 104 T CA 1.970 64.061 62.100 -0.015 0.000 1.148 104 T CB -0.293 68.562 68.868 -0.022 0.000 0.863 104 T HN 0.887 nan 8.240 nan 0.000 0.436 105 E N 0.950 121.144 120.200 -0.010 0.000 2.371 105 E HA 0.008 4.359 4.350 0.002 0.000 0.194 105 E C 2.205 178.826 176.600 0.035 0.000 1.012 105 E CA 0.271 56.671 56.400 0.001 0.000 0.860 105 E CB -0.152 29.553 29.700 0.007 0.000 0.811 105 E HN 0.331 nan 8.360 nan 0.000 0.502 106 R N 0.815 121.335 120.500 0.034 0.000 2.148 106 R HA -0.013 4.328 4.340 0.002 0.000 0.227 106 R C 1.882 178.215 176.300 0.055 0.000 1.103 106 R CA 0.978 57.111 56.100 0.054 0.000 0.983 106 R CB -0.038 30.286 30.300 0.041 0.000 0.874 106 R HN 0.310 nan 8.270 nan 0.000 0.451 107 L N -0.462 120.777 121.223 0.027 0.000 2.249 107 L HA 0.139 4.480 4.340 0.002 0.000 0.207 107 L C 2.570 179.467 176.870 0.045 0.000 1.090 107 L CA 0.683 55.529 54.840 0.010 0.000 0.802 107 L CB -0.319 41.719 42.059 -0.035 0.000 0.947 107 L HN 0.181 nan 8.230 nan 0.000 0.453 108 A N -0.058 122.776 122.820 0.023 0.000 1.930 108 A HA -0.098 4.223 4.320 0.002 0.000 0.217 108 A C 2.274 179.995 177.584 0.228 0.000 1.175 108 A CA 1.570 53.622 52.037 0.025 0.000 0.627 108 A CB -0.529 18.401 19.000 -0.117 0.000 0.815 108 A HN 0.184 nan 8.150 nan 0.000 0.443 109 V N -0.220 119.814 119.914 0.200 0.000 2.379 109 V HA -0.113 4.008 4.120 0.002 0.000 0.243 109 V C 2.410 178.663 176.094 0.265 0.000 1.035 109 V CA 1.396 63.869 62.300 0.288 0.000 1.035 109 V CB -0.667 31.336 31.823 0.300 0.000 0.673 109 V HN 0.538 nan 8.190 nan 0.000 0.457 110 L N 0.360 121.691 121.223 0.180 0.000 2.265 110 L HA -0.110 4.232 4.340 0.002 0.000 0.215 110 L C 2.557 179.512 176.870 0.141 0.000 1.117 110 L CA 1.260 56.181 54.840 0.135 0.000 0.782 110 L CB -0.635 41.479 42.059 0.090 0.000 0.914 110 L HN 0.377 nan 8.230 nan 0.000 0.441 111 A N -0.463 122.460 122.820 0.172 0.000 1.970 111 A HA -0.168 4.153 4.320 0.002 0.000 0.216 111 A C 2.052 179.750 177.584 0.191 0.000 1.170 111 A CA 0.688 52.820 52.037 0.158 0.000 0.645 111 A CB -0.442 18.680 19.000 0.204 0.000 0.816 111 A HN 0.369 nan 8.150 nan 0.000 0.447 112 F N 0.454 120.453 119.950 0.082 0.000 2.074 112 F HA -0.068 4.460 4.527 0.002 0.000 0.293 112 F C 1.760 177.535 175.800 -0.042 0.000 1.116 112 F CA 1.348 59.349 58.000 0.003 0.000 1.212 112 F CB -0.499 38.528 39.000 0.045 0.000 0.998 112 F HN 0.124 nan 8.300 nan 0.000 0.471 113 L N 0.028 121.123 121.223 -0.212 0.000 1.990 113 L HA -0.261 4.080 4.340 0.002 0.000 0.213 113 L C 2.368 179.097 176.870 -0.236 0.000 1.072 113 L CA 2.161 56.762 54.840 -0.399 0.000 0.755 113 L CB -1.917 39.980 42.059 -0.271 0.000 0.889 113 L HN 0.424 nan 8.230 nan 0.000 0.432 114 Y N -0.400 119.796 120.300 -0.174 0.000 2.114 114 Y HA -0.299 4.252 4.550 0.002 0.000 0.282 114 Y C 2.377 178.163 175.900 -0.191 0.000 1.165 114 Y CA 1.868 59.889 58.100 -0.133 0.000 1.148 114 Y CB -0.281 38.145 38.460 -0.057 0.000 0.972 114 Y HN 0.123 nan 8.280 nan 0.000 0.504 115 L N -1.544 119.632 121.223 -0.079 0.000 2.044 115 L HA -0.183 4.158 4.340 0.002 0.000 0.205 115 L C 2.336 178.928 176.870 -0.463 0.000 1.075 115 L CA 1.506 56.188 54.840 -0.263 0.000 0.747 115 L CB -1.019 40.948 42.059 -0.153 0.000 0.903 115 L HN 0.310 nan 8.230 nan 0.000 0.435 116 Y N 1.215 121.124 120.300 -0.652 0.000 2.014 116 Y HA -0.329 4.222 4.550 0.002 0.000 0.272 116 Y C 2.369 177.947 175.900 -0.536 0.000 1.164 116 Y CA 1.917 59.608 58.100 -0.680 0.000 1.114 116 Y CB -0.395 37.479 38.460 -0.976 0.000 0.961 116 Y HN -0.029 nan 8.280 nan 0.000 0.489 117 L N -0.492 120.549 121.223 -0.304 0.000 2.265 117 L HA -0.211 4.130 4.340 0.002 0.000 0.215 117 L C 2.307 178.892 176.870 -0.475 0.000 1.117 117 L CA 1.297 55.925 54.840 -0.353 0.000 0.782 117 L CB -0.579 41.316 42.059 -0.273 0.000 0.914 117 L HN 0.230 nan 8.230 nan 0.000 0.441 118 S N -0.389 114.966 115.700 -0.575 0.000 2.425 118 S HA 0.095 4.566 4.470 0.002 0.000 0.225 118 S C 1.852 176.099 174.600 -0.589 0.000 1.024 118 S CA 0.697 58.555 58.200 -0.571 0.000 0.951 118 S CB 0.169 62.973 63.200 -0.660 0.000 0.796 118 S HN 0.316 nan 8.310 nan 0.000 0.498 119 I N 0.093 120.233 120.570 -0.717 0.000 2.947 119 I HA 0.012 4.184 4.170 0.002 0.000 0.263 119 I C 1.449 177.275 176.117 -0.486 0.000 1.130 119 I CA 0.397 61.301 61.300 -0.660 0.000 1.448 119 I CB -0.239 37.285 38.000 -0.793 0.000 1.222 119 I HN 0.197 nan 8.210 nan 0.000 0.453 120 C N 1.634 120.588 119.300 -0.577 0.000 2.485 120 C HA -0.023 4.438 4.460 0.002 0.000 0.283 120 C C 2.730 177.475 174.990 -0.408 0.000 1.478 120 C CA 0.370 59.060 59.018 -0.546 0.000 1.741 120 C CB -1.782 25.407 27.740 -0.919 0.000 1.675 120 C HN 0.388 nan 8.230 nan 0.000 0.573 121 R N 1.785 122.064 120.500 -0.369 0.000 2.062 121 R HA -0.101 4.240 4.340 0.002 0.000 0.231 121 R C 1.947 178.134 176.300 -0.188 0.000 1.136 121 R CA 1.295 57.235 56.100 -0.267 0.000 0.948 121 R CB -0.234 29.907 30.300 -0.265 0.000 0.845 121 R HN 0.445 nan 8.270 nan 0.000 0.430 122 K N 0.385 120.681 120.400 -0.172 0.000 2.515 122 K HA -0.088 4.234 4.320 0.002 0.000 0.196 122 K C 0.317 176.850 176.600 -0.112 0.000 1.038 122 K CA 0.232 56.449 56.287 -0.117 0.000 0.967 122 K CB 0.089 32.534 32.500 -0.092 0.000 0.780 122 K HN 0.068 nan 8.250 nan 0.000 0.483 123 Q N 1.000 120.712 119.800 -0.146 0.000 2.304 123 Q HA 0.031 4.372 4.340 0.002 0.000 0.260 123 Q C 0.605 176.549 176.000 -0.093 0.000 0.965 123 Q CA 0.346 56.075 55.803 -0.124 0.000 0.898 123 Q CB 1.016 29.658 28.738 -0.160 0.000 1.196 123 Q HN -0.009 nan 8.270 nan 0.000 0.402 124 R N 1.779 122.239 120.500 -0.065 0.000 2.226 124 R HA -0.110 4.231 4.340 0.002 0.000 0.246 124 R C -0.575 175.700 176.300 -0.042 0.000 1.161 124 R CA 1.299 57.371 56.100 -0.046 0.000 0.997 124 R CB 0.163 30.444 30.300 -0.032 0.000 0.870 124 R HN 0.583 nan 8.270 nan 0.000 0.465 125 A N -0.342 122.448 122.820 -0.050 0.000 2.566 125 A HA 0.336 4.657 4.320 0.002 0.000 0.297 125 A C -1.101 176.453 177.584 -0.051 0.000 1.059 125 A CA -0.785 51.231 52.037 -0.036 0.000 0.691 125 A CB 1.068 20.060 19.000 -0.012 0.000 1.282 125 A HN 0.125 nan 8.150 nan 0.000 0.401 126 L N 4.043 125.246 121.223 -0.033 0.000 2.597 126 L HA 0.194 4.535 4.340 0.002 0.000 0.271 126 L C -1.506 175.388 176.870 0.040 0.000 1.157 126 L CA -1.001 53.822 54.840 -0.029 0.000 0.928 126 L CB 0.107 42.215 42.059 0.081 0.000 1.216 126 L HN 0.543 nan 8.230 nan 0.000 0.481 127 P HA 0.021 nan 4.420 nan 0.000 0.270 127 P C -0.664 176.744 177.300 0.181 0.000 1.223 127 P CA -0.380 62.752 63.100 0.053 0.000 0.785 127 P CB 0.896 32.589 31.700 -0.012 0.000 0.923 128 S N 1.788 117.584 115.700 0.160 0.000 2.498 128 S HA 0.634 5.105 4.470 0.002 0.000 0.324 128 S C -0.334 174.383 174.600 0.196 0.000 1.071 128 S CA -0.640 57.682 58.200 0.203 0.000 1.113 128 S CB -0.119 63.188 63.200 0.178 0.000 0.976 128 S HN 0.298 nan 8.310 nan 0.000 0.462 129 L N 0.220 121.579 121.223 0.227 0.000 2.409 129 L HA 0.661 5.002 4.340 0.002 0.000 0.262 129 L C -0.645 176.344 176.870 0.198 0.000 0.992 129 L CA -0.824 54.108 54.840 0.152 0.000 0.817 129 L CB 1.323 43.469 42.059 0.144 0.000 1.350 129 L HN 0.602 nan 8.230 nan 0.000 0.411 130 D N 1.992 122.458 120.400 0.110 0.000 2.428 130 D HA 0.401 5.042 4.640 0.002 0.000 0.221 130 D C -1.037 175.322 176.300 0.099 0.000 1.123 130 D CA -0.226 53.871 54.000 0.162 0.000 0.869 130 D CB 0.895 41.843 40.800 0.247 0.000 1.032 130 D HN 0.458 nan 8.370 nan 0.000 0.506 131 I N 3.348 123.972 120.570 0.090 0.000 2.353 131 I HA 0.248 4.419 4.170 0.002 0.000 0.293 131 I C -0.020 176.115 176.117 0.031 0.000 0.992 131 I CA -0.675 60.657 61.300 0.055 0.000 1.268 131 I CB 1.904 39.898 38.000 -0.010 0.000 1.387 131 I HN 0.108 nan 8.210 nan 0.000 0.478 132 V N 6.661 126.619 119.914 0.074 0.000 2.668 132 V HA 0.523 4.644 4.120 0.002 0.000 0.304 132 V C -0.756 175.434 176.094 0.158 0.000 1.071 132 V CA -0.630 61.727 62.300 0.095 0.000 0.894 132 V CB 2.289 34.165 31.823 0.087 0.000 1.008 132 V HN 0.389 nan 8.190 nan 0.000 0.425 133 V N 4.189 124.217 119.914 0.191 0.000 2.525 133 V HA 0.556 4.677 4.120 0.002 0.000 0.299 133 V C -1.165 175.113 176.094 0.307 0.000 1.034 133 V CA -0.557 61.901 62.300 0.263 0.000 0.863 133 V CB 1.956 33.965 31.823 0.311 0.000 0.999 133 V HN 0.919 nan 8.190 nan 0.000 0.423 134 W N 4.177 125.571 121.300 0.157 0.000 2.844 134 W HA 0.782 5.443 4.660 0.002 0.000 0.340 134 W C -0.321 176.320 176.519 0.204 0.000 1.093 134 W CA -0.421 57.002 57.345 0.130 0.000 1.212 134 W CB 2.165 31.677 29.460 0.087 0.000 1.422 134 W HN 0.569 nan 8.180 nan 0.000 0.515 135 S N 2.245 117.422 115.700 -0.871 0.000 2.599 135 S HA 0.373 4.844 4.470 0.002 0.000 0.294 135 S C 0.071 173.976 174.600 -1.158 0.000 1.094 135 S CA -0.508 57.233 58.200 -0.766 0.000 0.931 135 S CB 1.746 64.736 63.200 -0.350 0.000 1.093 135 S HN 0.643 nan 8.310 nan 0.000 0.488 136 E N 1.543 121.344 120.200 -0.665 0.000 2.447 136 E HA 0.197 4.548 4.350 0.002 0.000 0.195 136 E C -0.318 176.143 176.600 -0.232 0.000 1.028 136 E CA 0.053 56.194 56.400 -0.431 0.000 0.876 136 E CB 0.162 29.760 29.700 -0.171 0.000 0.885 136 E HN 0.476 nan 8.360 nan 0.000 0.500 137 L N 3.411 124.499 121.223 -0.225 0.000 2.385 137 L HA 0.162 4.503 4.340 0.002 0.000 0.281 137 L C -2.220 174.583 176.870 -0.111 0.000 1.106 137 L CA -1.869 52.889 54.840 -0.138 0.000 0.856 137 L CB 0.211 42.199 42.059 -0.119 0.000 1.186 137 L HN -0.267 nan 8.230 nan 0.000 0.453 138 P HA -0.021 nan 4.420 nan 0.000 0.258 138 P C -2.278 174.990 177.300 -0.053 0.000 1.172 138 P CA -0.547 62.522 63.100 -0.052 0.000 0.762 138 P CB -0.132 31.545 31.700 -0.039 0.000 0.764 139 P HA 0.085 nan 4.420 nan 0.000 0.276 139 P C 0.401 177.681 177.300 -0.032 0.000 1.230 139 P CA 0.273 63.347 63.100 -0.044 0.000 0.776 139 P CB 0.676 32.351 31.700 -0.043 0.000 0.888 140 G N 2.547 111.329 108.800 -0.030 0.000 2.333 140 G HA2 -0.038 3.923 3.960 0.002 0.000 0.296 140 G HA3 -0.038 3.923 3.960 0.002 0.000 0.296 140 G C 0.504 175.385 174.900 -0.032 0.000 1.059 140 G CA 0.028 45.113 45.100 -0.026 0.000 1.050 140 G HN 0.837 nan 8.290 nan 0.000 0.508 141 A N -0.241 122.556 122.820 -0.039 0.000 2.624 141 A HA 0.743 5.064 4.320 0.002 0.000 0.287 141 A C 1.881 179.436 177.584 -0.049 0.000 1.087 141 A CA 1.212 53.223 52.037 -0.044 0.000 0.964 141 A CB -0.012 18.960 19.000 -0.046 0.000 1.231 141 A HN 2.445 nan 8.150 nan 0.000 0.551 142 G N -0.623 108.146 108.800 -0.051 0.000 2.273 142 G HA2 -0.193 3.768 3.960 0.002 0.000 0.280 142 G HA3 -0.193 3.768 3.960 0.002 0.000 0.280 142 G C 0.306 175.175 174.900 -0.053 0.000 1.047 142 G CA 0.542 45.607 45.100 -0.059 0.000 0.869 142 G HN 0.594 nan 8.290 nan 0.000 0.502 143 L N -0.185 121.011 121.223 -0.045 0.000 2.693 143 L HA 0.481 4.823 4.340 0.002 0.000 0.235 143 L C 2.053 178.904 176.870 -0.031 0.000 1.127 143 L CA 1.155 55.970 54.840 -0.041 0.000 0.914 143 L CB -0.159 41.873 42.059 -0.045 0.000 1.193 143 L HN 1.366 nan 8.230 nan 0.000 0.502 144 G N -0.504 108.282 108.800 -0.024 0.000 2.147 144 G HA2 -0.360 3.601 3.960 0.002 0.000 0.244 144 G HA3 -0.360 3.601 3.960 0.002 0.000 0.244 144 G C 1.310 176.218 174.900 0.014 0.000 1.005 144 G CA 0.847 45.947 45.100 -0.000 0.000 0.713 144 G HN 0.459 nan 8.290 nan 0.000 0.515 145 S N -0.314 115.385 115.700 -0.001 0.000 2.420 145 S HA -0.171 4.300 4.470 0.002 0.000 0.237 145 S C 2.497 177.118 174.600 0.035 0.000 1.023 145 S CA 2.150 60.345 58.200 -0.009 0.000 0.991 145 S CB -0.365 62.810 63.200 -0.042 0.000 0.792 145 S HN 1.732 nan 8.310 nan 0.000 0.488 146 S N 2.700 118.443 115.700 0.071 0.000 2.338 146 S HA 0.062 4.533 4.470 0.002 0.000 0.218 146 S C 2.129 176.825 174.600 0.160 0.000 1.032 146 S CA 1.142 59.415 58.200 0.121 0.000 0.999 146 S CB -1.061 62.252 63.200 0.187 0.000 0.905 146 S HN 0.844 nan 8.310 nan 0.000 0.439 147 A N 1.050 123.939 122.820 0.115 0.000 2.121 147 A HA 0.421 4.742 4.320 0.002 0.000 0.218 147 A C 2.354 179.972 177.584 0.056 0.000 1.154 147 A CA 1.481 53.569 52.037 0.084 0.000 0.679 147 A CB -1.124 17.921 19.000 0.073 0.000 0.795 147 A HN 0.846 nan 8.150 nan 0.000 0.458 148 A N -1.116 121.739 122.820 0.059 0.000 1.897 148 A HA -0.024 4.297 4.320 0.002 0.000 0.215 148 A C 2.033 179.655 177.584 0.063 0.000 1.181 148 A CA 1.365 53.416 52.037 0.022 0.000 0.620 148 A CB -0.774 18.222 19.000 -0.006 0.000 0.821 148 A HN 0.699 nan 8.150 nan 0.000 0.443 149 Y N 0.608 120.889 120.300 -0.030 0.000 2.034 149 Y HA -0.240 4.311 4.550 0.002 0.000 0.269 149 Y C 2.879 178.780 175.900 0.002 0.000 1.125 149 Y CA 2.280 60.374 58.100 -0.009 0.000 1.097 149 Y CB -0.531 37.929 38.460 0.000 0.000 0.978 149 Y HN 0.312 nan 8.280 nan 0.000 0.480 150 S N -0.733 114.956 115.700 -0.018 0.000 2.444 150 S HA -0.208 4.264 4.470 0.002 0.000 0.244 150 S C 1.801 176.336 174.600 -0.108 0.000 1.025 150 S CA 1.456 59.584 58.200 -0.120 0.000 0.995 150 S CB -0.805 62.397 63.200 0.003 0.000 0.781 150 S HN 0.376 nan 8.310 nan 0.000 0.496 151 V N -0.025 119.838 119.914 -0.085 0.000 2.535 151 V HA -0.084 4.038 4.120 0.002 0.000 0.246 151 V C 2.524 178.522 176.094 -0.161 0.000 1.045 151 V CA 1.486 63.714 62.300 -0.120 0.000 1.058 151 V CB -0.555 31.199 31.823 -0.116 0.000 0.689 151 V HN 0.668 nan 8.190 nan 0.000 0.461 152 C N -0.278 118.944 119.300 -0.129 0.000 2.453 152 C HA -0.067 4.394 4.460 0.002 0.000 0.277 152 C C 2.544 177.456 174.990 -0.129 0.000 1.262 152 C CA 0.611 59.567 59.018 -0.104 0.000 1.718 152 C CB -0.985 26.735 27.740 -0.035 0.000 2.031 152 C HN 0.494 nan 8.230 nan 0.000 0.480 153 L N 0.790 121.896 121.223 -0.194 0.000 2.349 153 L HA -0.159 4.182 4.340 0.002 0.000 0.220 153 L C 2.586 179.352 176.870 -0.174 0.000 1.130 153 L CA 1.118 55.856 54.840 -0.170 0.000 0.791 153 L CB -0.551 41.350 42.059 -0.264 0.000 0.918 153 L HN 0.413 nan 8.230 nan 0.000 0.444 154 A N -0.097 122.608 122.820 -0.191 0.000 1.843 154 A HA 0.022 4.343 4.320 0.002 0.000 0.213 154 A C 2.541 179.959 177.584 -0.276 0.000 1.239 154 A CA 1.055 52.965 52.037 -0.212 0.000 0.606 154 A CB -0.925 17.993 19.000 -0.137 0.000 0.903 154 A HN 0.286 nan 8.150 nan 0.000 0.455 155 A N 0.032 122.640 122.820 -0.354 0.000 1.903 155 A HA -0.017 4.304 4.320 0.002 0.000 0.219 155 A C 2.504 179.929 177.584 -0.265 0.000 1.191 155 A CA 2.865 54.576 52.037 -0.545 0.000 0.638 155 A CB -1.227 17.257 19.000 -0.860 0.000 0.823 155 A HN 1.191 nan 8.150 nan 0.000 0.451 156 A N -0.449 122.300 122.820 -0.119 0.000 1.858 156 A HA -0.066 4.255 4.320 0.002 0.000 0.216 156 A C 2.180 179.730 177.584 -0.057 0.000 1.190 156 A CA 1.575 53.607 52.037 -0.008 0.000 0.617 156 A CB -0.709 18.310 19.000 0.031 0.000 0.827 156 A HN 0.494 nan 8.150 nan 0.000 0.443 157 L N -0.477 120.669 121.223 -0.128 0.000 2.131 157 L HA -0.166 4.175 4.340 0.002 0.000 0.210 157 L C 2.392 179.126 176.870 -0.226 0.000 1.092 157 L CA 0.451 55.175 54.840 -0.192 0.000 0.759 157 L CB -0.434 41.453 42.059 -0.287 0.000 0.903 157 L HN 0.314 nan 8.230 nan 0.000 0.435 158 L N -0.634 120.450 121.223 -0.232 0.000 2.044 158 L HA -0.135 4.206 4.340 0.002 0.000 0.205 158 L C 2.622 179.438 176.870 -0.090 0.000 1.075 158 L CA 1.877 56.598 54.840 -0.198 0.000 0.747 158 L CB -1.691 40.243 42.059 -0.210 0.000 0.903 158 L HN 0.263 nan 8.230 nan 0.000 0.435 159 T N -0.120 114.419 114.554 -0.024 0.000 2.684 159 T HA -0.154 4.197 4.350 0.002 0.000 0.267 159 T C 2.162 176.877 174.700 0.024 0.000 1.036 159 T CA 1.365 63.513 62.100 0.080 0.000 1.148 159 T CB -0.340 68.647 68.868 0.198 0.000 0.863 159 T HN 0.034 nan 8.240 nan 0.000 0.436 160 V N 1.446 121.354 119.914 -0.011 0.000 2.214 160 V HA -0.244 3.877 4.120 0.002 0.000 0.247 160 V C 2.733 178.796 176.094 -0.052 0.000 1.051 160 V CA 1.782 64.064 62.300 -0.029 0.000 1.003 160 V CB -0.868 30.926 31.823 -0.048 0.000 0.635 160 V HN 0.595 nan 8.190 nan 0.000 0.447 161 C N -0.062 119.179 119.300 -0.098 0.000 2.409 161 C HA -0.073 4.388 4.460 0.002 0.000 0.305 161 C C 1.539 176.487 174.990 -0.070 0.000 1.488 161 C CA 0.730 59.682 59.018 -0.110 0.000 1.765 161 C CB -2.418 25.218 27.740 -0.173 0.000 1.649 161 C HN 0.814 nan 8.230 nan 0.000 0.581 162 E N -1.414 118.763 120.200 -0.039 0.000 3.547 162 E HA -0.255 4.096 4.350 0.002 0.000 0.300 162 E C 0.840 177.435 176.600 -0.008 0.000 0.857 162 E CA 0.851 57.244 56.400 -0.012 0.000 1.039 162 E CB -0.941 28.752 29.700 -0.012 0.000 1.524 162 E HN 0.698 nan 8.360 nan 0.000 0.457 163 E N -0.236 119.947 120.200 -0.029 0.000 2.265 163 E HA -0.053 4.298 4.350 0.002 0.000 0.196 163 E C 0.918 177.526 176.600 0.014 0.000 0.996 163 E CA 0.986 57.376 56.400 -0.016 0.000 0.832 163 E CB 0.196 29.872 29.700 -0.040 0.000 0.756 163 E HN 0.471 nan 8.360 nan 0.000 0.491 164 I N 1.300 121.887 120.570 0.028 0.000 2.722 164 I HA 0.212 4.383 4.170 0.002 0.000 0.295 164 I C -2.522 173.675 176.117 0.133 0.000 1.161 164 I CA -2.443 58.909 61.300 0.086 0.000 1.032 164 I CB 2.910 40.954 38.000 0.073 0.000 1.244 164 I HN -0.252 nan 8.210 nan 0.000 0.421 165 P HA 0.069 nan 4.420 nan 0.000 0.276 165 P C -1.129 176.250 177.300 0.132 0.000 1.244 165 P CA -0.427 62.739 63.100 0.109 0.000 0.801 165 P CB 0.885 32.624 31.700 0.067 0.000 1.006 166 N N 2.271 121.000 118.700 0.048 0.000 2.408 166 N HA 0.130 4.872 4.740 0.002 0.000 0.257 166 N C -1.754 173.665 175.510 -0.151 0.000 1.064 166 N CA -1.801 51.233 53.050 -0.026 0.000 0.952 166 N CB 0.507 38.989 38.487 -0.008 0.000 1.093 166 N HN 0.148 nan 8.380 nan 0.000 0.490 167 P HA 0.062 nan 4.420 nan 0.000 0.233 167 P C 1.458 178.604 177.300 -0.256 0.000 1.167 167 P CA 0.411 63.303 63.100 -0.347 0.000 0.770 167 P CB 0.519 31.861 31.700 -0.598 0.000 0.837 168 L N -0.121 120.963 121.223 -0.231 0.000 2.291 168 L HA -0.095 4.246 4.340 0.002 0.000 0.214 168 L C 2.216 179.028 176.870 -0.096 0.000 1.120 168 L CA 0.953 55.700 54.840 -0.155 0.000 0.799 168 L CB -0.539 41.447 42.059 -0.122 0.000 0.925 168 L HN -0.002 nan 8.230 nan 0.000 0.446 169 K N 0.411 120.760 120.400 -0.084 0.000 2.490 169 K HA -0.294 4.027 4.320 0.002 0.000 0.200 169 K C 0.756 177.331 176.600 -0.042 0.000 1.041 169 K CA 2.077 58.332 56.287 -0.052 0.000 0.933 169 K CB -0.029 32.443 32.500 -0.047 0.000 0.753 169 K HN 0.467 nan 8.250 nan 0.000 0.506 170 D N -1.852 118.518 120.400 -0.050 0.000 2.429 170 D HA 0.120 4.761 4.640 0.002 0.000 0.242 170 D C 0.899 177.181 176.300 -0.029 0.000 1.076 170 D CA 1.271 55.248 54.000 -0.038 0.000 0.955 170 D CB 0.186 40.959 40.800 -0.044 0.000 1.076 170 D HN 0.252 nan 8.370 nan 0.000 0.448 171 G N 0.593 109.374 108.800 -0.032 0.000 3.669 171 G HA2 0.145 4.106 3.960 0.002 0.000 0.230 171 G HA3 0.145 4.106 3.960 0.002 0.000 0.230 171 G C -1.316 173.572 174.900 -0.019 0.000 2.671 171 G CA -0.580 44.507 45.100 -0.021 0.000 0.975 171 G HN 0.190 nan 8.290 nan 0.000 0.448 172 D N -0.819 119.564 120.400 -0.028 0.000 2.666 172 D HA 0.646 5.287 4.640 0.002 0.000 0.252 172 D C 1.122 177.415 176.300 -0.012 0.000 1.143 172 D CA -0.426 53.560 54.000 -0.024 0.000 1.096 172 D CB 0.696 41.471 40.800 -0.042 0.000 1.260 172 D HN 0.004 nan 8.370 nan 0.000 0.633 173 C N -0.455 118.845 119.300 0.000 0.000 2.935 173 C HA 0.448 4.909 4.460 0.002 0.000 0.308 173 C C 0.325 175.331 174.990 0.027 0.000 1.263 173 C CA -0.189 58.853 59.018 0.040 0.000 1.738 173 C CB -0.297 27.485 27.740 0.070 0.000 2.237 173 C HN 0.483 nan 8.230 nan 0.000 0.600 174 V N -1.197 118.683 119.914 -0.057 0.000 3.206 174 V HA 0.702 4.824 4.120 0.002 0.000 0.305 174 V C -1.367 174.607 176.094 -0.200 0.000 1.257 174 V CA -0.525 61.654 62.300 -0.201 0.000 1.057 174 V CB 1.812 33.537 31.823 -0.163 0.000 1.075 174 V HN 0.413 nan 8.190 nan 0.000 0.443 175 N N -0.124 118.403 118.700 -0.288 0.000 4.104 175 N HA 0.624 5.365 4.740 0.002 0.000 0.214 175 N C -1.809 173.464 175.510 -0.395 0.000 1.270 175 N CA -0.852 52.033 53.050 -0.276 0.000 0.894 175 N CB 1.816 40.139 38.487 -0.274 0.000 1.495 175 N HN 0.828 nan 8.380 nan 0.000 0.506 176 R N 0.726 121.039 120.500 -0.311 0.000 2.750 176 R HA 0.480 4.821 4.340 0.002 0.000 0.281 176 R C -0.527 175.630 176.300 -0.239 0.000 0.972 176 R CA -0.467 55.472 56.100 -0.269 0.000 0.912 176 R CB 0.894 31.192 30.300 -0.005 0.000 1.187 176 R HN 0.368 nan 8.270 nan 0.000 0.464 177 W N 1.138 122.417 121.300 -0.036 0.000 1.979 177 W HA 0.027 4.689 4.660 0.003 0.000 0.359 177 W C 0.828 177.347 176.519 -0.001 0.000 1.354 177 W CA 0.073 57.405 57.345 -0.022 0.000 1.359 177 W CB 0.134 29.575 29.460 -0.032 0.000 1.248 177 W HN 0.506 nan 8.180 nan 0.000 0.641 178 T N -1.364 113.333 114.554 0.237 0.000 2.754 178 T HA 0.072 4.423 4.350 0.002 0.000 0.286 178 T C 1.196 176.003 174.700 0.177 0.000 0.997 178 T CA -0.475 61.718 62.100 0.154 0.000 0.982 178 T CB 1.351 70.287 68.868 0.113 0.000 1.027 178 T HN 0.451 nan 8.240 nan 0.000 0.529 179 K N 0.204 120.695 120.400 0.152 0.000 2.063 179 K HA -0.199 4.122 4.320 0.002 0.000 0.208 179 K C 1.949 178.653 176.600 0.174 0.000 1.048 179 K CA 1.816 58.213 56.287 0.183 0.000 0.928 179 K CB -0.246 32.339 32.500 0.140 0.000 0.713 179 K HN 0.668 nan 8.250 nan 0.000 0.442 180 E N 1.012 121.288 120.200 0.126 0.000 2.047 180 E HA -0.150 4.201 4.350 0.002 0.000 0.191 180 E C 1.795 178.450 176.600 0.092 0.000 0.987 180 E CA 1.569 58.030 56.400 0.101 0.000 0.799 180 E CB -0.094 29.652 29.700 0.075 0.000 0.752 180 E HN 0.346 nan 8.360 nan 0.000 0.449 181 D N 0.204 120.665 120.400 0.102 0.000 2.117 181 D HA -0.141 4.500 4.640 0.002 0.000 0.197 181 D C 2.059 178.342 176.300 -0.027 0.000 0.987 181 D CA 0.779 54.816 54.000 0.061 0.000 0.829 181 D CB -0.230 40.658 40.800 0.146 0.000 0.961 181 D HN 0.171 nan 8.370 nan 0.000 0.460 182 L N 0.930 122.157 121.223 0.008 0.000 2.079 182 L HA -0.204 4.138 4.340 0.002 0.000 0.210 182 L C 2.343 179.117 176.870 -0.161 0.000 1.081 182 L CA 1.254 56.007 54.840 -0.145 0.000 0.752 182 L CB -0.386 41.619 42.059 -0.090 0.000 0.896 182 L HN 0.022 nan 8.230 nan 0.000 0.433 183 E N -0.249 119.989 120.200 0.064 0.000 2.077 183 E HA -0.255 4.096 4.350 0.002 0.000 0.193 183 E C 2.080 178.688 176.600 0.013 0.000 0.989 183 E CA 1.043 57.525 56.400 0.136 0.000 0.800 183 E CB -0.155 29.647 29.700 0.169 0.000 0.746 183 E HN 0.255 nan 8.360 nan 0.000 0.452 184 L N 1.038 122.262 121.223 0.001 0.000 2.056 184 L HA -0.119 4.222 4.340 0.002 0.000 0.207 184 L C 1.990 178.890 176.870 0.050 0.000 1.078 184 L CA 1.456 56.309 54.840 0.022 0.000 0.749 184 L CB -0.200 41.898 42.059 0.065 0.000 0.901 184 L HN 0.112 nan 8.230 nan 0.000 0.433 185 I N -0.420 120.101 120.570 -0.081 0.000 2.208 185 I HA -0.337 3.834 4.170 0.002 0.000 0.245 185 I C 2.418 178.469 176.117 -0.109 0.000 1.097 185 I CA 1.781 62.990 61.300 -0.151 0.000 1.363 185 I CB -0.636 37.125 38.000 -0.398 0.000 1.051 185 I HN 0.484 nan 8.210 nan 0.000 0.413 186 N N 1.286 119.865 118.700 -0.202 0.000 2.028 186 N HA -0.229 4.512 4.740 0.002 0.000 0.194 186 N C 1.884 177.386 175.510 -0.013 0.000 1.050 186 N CA 1.439 54.381 53.050 -0.180 0.000 0.848 186 N CB 0.048 38.372 38.487 -0.271 0.000 1.038 186 N HN 0.265 nan 8.380 nan 0.000 0.423 187 K N -0.211 120.166 120.400 -0.038 0.000 2.127 187 K HA -0.215 4.107 4.320 0.002 0.000 0.208 187 K C 1.903 178.463 176.600 -0.066 0.000 1.047 187 K CA 1.730 57.970 56.287 -0.078 0.000 0.927 187 K CB -0.282 32.089 32.500 -0.215 0.000 0.716 187 K HN 0.439 nan 8.250 nan 0.000 0.450 188 W N 0.587 121.895 121.300 0.013 0.000 2.378 188 W HA -0.165 4.496 4.660 0.002 0.000 0.313 188 W C 2.663 179.193 176.519 0.018 0.000 1.197 188 W CA 1.017 58.366 57.345 0.007 0.000 1.304 188 W CB -0.351 29.070 29.460 -0.064 0.000 1.148 188 W HN 0.126 nan 8.180 nan 0.000 0.494 189 A N 0.052 123.011 122.820 0.232 0.000 1.873 189 A HA -0.314 4.007 4.320 0.002 0.000 0.218 189 A C 1.766 179.425 177.584 0.124 0.000 1.193 189 A CA 1.787 53.895 52.037 0.120 0.000 0.629 189 A CB -1.563 17.457 19.000 0.033 0.000 0.826 189 A HN 0.381 nan 8.150 nan 0.000 0.447 190 F N 0.769 120.722 119.950 0.004 0.000 2.214 190 F HA -0.289 4.240 4.527 0.002 0.000 0.302 190 F C 2.403 178.191 175.800 -0.020 0.000 1.063 190 F CA 2.221 60.215 58.000 -0.010 0.000 1.319 190 F CB -0.108 38.880 39.000 -0.019 0.000 1.046 190 F HN 0.270 nan 8.300 nan 0.000 0.505 191 Q N 0.065 119.857 119.800 -0.013 0.000 2.046 191 Q HA -0.058 4.283 4.340 0.002 0.000 0.200 191 Q C 2.680 178.517 176.000 -0.271 0.000 0.975 191 Q CA 1.482 57.223 55.803 -0.103 0.000 0.836 191 Q CB -1.451 27.399 28.738 0.187 0.000 0.896 191 Q HN 0.523 nan 8.270 nan 0.000 0.428 192 G N 1.418 110.132 108.800 -0.143 0.000 2.418 192 G HA2 -0.257 3.705 3.960 0.002 0.000 0.217 192 G HA3 -0.257 3.705 3.960 0.002 0.000 0.217 192 G C 1.364 176.106 174.900 -0.265 0.000 1.158 192 G CA 0.595 45.560 45.100 -0.224 0.000 0.771 192 G HN 0.241 nan 8.290 nan 0.000 0.545 193 E N 0.468 120.532 120.200 -0.227 0.000 2.130 193 E HA -0.115 4.237 4.350 0.002 0.000 0.196 193 E C 2.667 179.071 176.600 -0.326 0.000 0.998 193 E CA 0.675 56.928 56.400 -0.244 0.000 0.806 193 E CB -0.187 29.407 29.700 -0.177 0.000 0.738 193 E HN 0.378 nan 8.360 nan 0.000 0.459 194 R N -0.180 120.053 120.500 -0.446 0.000 2.153 194 R HA -0.005 4.336 4.340 0.002 0.000 0.218 194 R C 2.279 178.397 176.300 -0.303 0.000 1.072 194 R CA 0.788 56.654 56.100 -0.390 0.000 0.990 194 R CB -0.307 29.722 30.300 -0.451 0.000 0.889 194 R HN 0.146 nan 8.270 nan 0.000 0.452 195 M N 1.293 120.667 119.600 -0.378 0.000 2.358 195 M HA -0.084 4.397 4.480 0.002 0.000 0.264 195 M C 1.736 177.889 176.300 -0.246 0.000 1.064 195 M CA 1.525 56.603 55.300 -0.370 0.000 1.093 195 M CB -0.091 32.169 32.600 -0.567 0.000 1.401 195 M HN 0.226 nan 8.290 nan 0.000 0.440 196 I N -3.894 116.511 120.570 -0.275 0.000 3.443 196 I HA 0.157 4.328 4.170 0.002 0.000 0.277 196 I C 0.343 176.326 176.117 -0.223 0.000 1.169 196 I CA -0.002 61.125 61.300 -0.288 0.000 1.419 196 I CB -0.354 37.376 38.000 -0.451 0.000 1.331 196 I HN 0.015 nan 8.210 nan 0.000 0.458 197 H N 2.645 121.658 119.070 -0.096 0.000 2.553 197 H HA 0.409 4.966 4.556 0.002 0.000 0.222 197 H C 1.445 176.721 175.328 -0.087 0.000 1.779 197 H CA -0.185 55.816 56.048 -0.079 0.000 1.241 197 H CB -0.126 29.592 29.762 -0.073 0.000 1.647 197 H HN 0.610 nan 8.280 nan 0.000 0.523 198 G N 2.514 111.327 108.800 0.022 0.000 2.999 198 G HA2 -0.423 3.538 3.960 0.002 0.000 0.335 198 G HA3 -0.423 3.538 3.960 0.002 0.000 0.335 198 G C 0.762 175.645 174.900 -0.028 0.000 1.346 198 G CA 1.329 46.424 45.100 -0.008 0.000 1.351 198 G HN 0.581 nan 8.290 nan 0.000 0.902 199 N N 1.630 120.327 118.700 -0.004 0.000 2.844 199 N HA 0.449 5.191 4.740 0.002 0.000 0.268 199 N C -2.369 173.154 175.510 0.022 0.000 1.574 199 N CA -1.137 51.914 53.050 0.001 0.000 0.838 199 N CB 1.310 39.810 38.487 0.021 0.000 1.177 199 N HN 0.413 nan 8.380 nan 0.000 0.495 200 P HA 0.065 nan 4.420 nan 0.000 0.274 200 P C 0.595 177.984 177.300 0.150 0.000 1.246 200 P CA -0.255 62.873 63.100 0.047 0.000 0.795 200 P CB 1.647 33.360 31.700 0.021 0.000 1.006 201 S N 0.196 115.965 115.700 0.115 0.000 2.388 201 S HA 0.153 4.624 4.470 0.002 0.000 0.223 201 S C 1.423 176.121 174.600 0.163 0.000 1.034 201 S CA 1.108 59.365 58.200 0.095 0.000 0.963 201 S CB -1.067 62.073 63.200 -0.100 0.000 0.827 201 S HN 0.890 nan 8.310 nan 0.000 0.481 202 G N -0.213 108.707 108.800 0.199 0.000 2.175 202 G HA2 -0.187 3.774 3.960 0.002 0.000 0.182 202 G HA3 -0.187 3.774 3.960 0.002 0.000 0.182 202 G C 0.632 175.552 174.900 0.033 0.000 1.003 202 G CA 0.159 45.385 45.100 0.210 0.000 0.666 202 G HN 0.551 nan 8.290 nan 0.000 0.506 203 V N 0.910 120.777 119.914 -0.078 0.000 2.379 203 V HA -0.050 4.071 4.120 0.002 0.000 0.245 203 V C 2.598 178.683 176.094 -0.014 0.000 1.044 203 V CA 2.514 64.739 62.300 -0.126 0.000 1.036 203 V CB -0.298 31.355 31.823 -0.283 0.000 0.664 203 V HN 0.384 nan 8.190 nan 0.000 0.453 204 D N 1.093 121.497 120.400 0.006 0.000 2.097 204 D HA -0.168 4.474 4.640 0.002 0.000 0.195 204 D C 1.909 178.240 176.300 0.052 0.000 0.989 204 D CA 1.926 55.942 54.000 0.027 0.000 0.827 204 D CB -0.569 40.251 40.800 0.033 0.000 0.966 204 D HN 0.713 nan 8.370 nan 0.000 0.456 205 N N 1.436 120.188 118.700 0.087 0.000 2.142 205 N HA -0.081 4.660 4.740 0.002 0.000 0.186 205 N C 1.771 177.303 175.510 0.038 0.000 1.023 205 N CA 1.531 54.619 53.050 0.063 0.000 0.852 205 N CB -0.586 37.973 38.487 0.120 0.000 0.998 205 N HN 0.131 nan 8.380 nan 0.000 0.424 206 A N 0.923 123.831 122.820 0.148 0.000 1.892 206 A HA -0.122 4.199 4.320 0.002 0.000 0.218 206 A C 2.399 180.181 177.584 0.330 0.000 1.188 206 A CA 1.927 54.194 52.037 0.383 0.000 0.631 206 A CB -1.152 18.106 19.000 0.430 0.000 0.822 206 A HN 0.193 nan 8.150 nan 0.000 0.447 207 V N -0.364 119.654 119.914 0.173 0.000 2.295 207 V HA -0.224 3.897 4.120 0.002 0.000 0.246 207 V C 2.776 178.912 176.094 0.070 0.000 1.049 207 V CA 2.359 64.734 62.300 0.126 0.000 1.024 207 V CB -0.885 30.975 31.823 0.063 0.000 0.648 207 V HN 0.557 nan 8.190 nan 0.000 0.447 208 S N -0.534 115.176 115.700 0.016 0.000 2.382 208 S HA -0.185 4.286 4.470 0.002 0.000 0.228 208 S C 2.044 176.590 174.600 -0.091 0.000 1.027 208 S CA 1.920 60.100 58.200 -0.032 0.000 0.991 208 S CB -0.304 62.872 63.200 -0.040 0.000 0.823 208 S HN 0.704 nan 8.310 nan 0.000 0.469 209 T N 0.671 115.112 114.554 -0.188 0.000 2.668 209 T HA -0.046 4.305 4.350 0.002 0.000 0.258 209 T C 1.333 175.807 174.700 -0.376 0.000 1.051 209 T CA 0.783 62.621 62.100 -0.437 0.000 1.155 209 T CB -0.241 68.054 68.868 -0.955 0.000 0.864 209 T HN 0.495 nan 8.240 nan 0.000 0.413 210 W N 1.594 122.905 121.300 0.017 0.000 2.678 210 W HA 0.329 4.990 4.660 0.002 0.000 0.256 210 W C 1.679 178.214 176.519 0.027 0.000 1.280 210 W CA 0.540 57.901 57.345 0.026 0.000 1.345 210 W CB -1.162 28.307 29.460 0.015 0.000 1.118 210 W HN 0.564 nan 8.180 nan 0.000 0.629 211 G N 0.715 109.625 108.800 0.184 0.000 2.601 211 G HA2 -0.048 3.913 3.960 0.002 0.000 0.261 211 G HA3 -0.048 3.913 3.960 0.002 0.000 0.261 211 G C 0.709 175.688 174.900 0.132 0.000 1.289 211 G CA 0.696 45.869 45.100 0.123 0.000 0.920 211 G HN 0.865 nan 8.290 nan 0.000 0.571 212 G N -0.685 108.172 108.800 0.093 0.000 2.627 212 G HA2 0.294 4.255 3.960 0.002 0.000 0.312 212 G HA3 0.294 4.255 3.960 0.002 0.000 0.312 212 G C 0.709 175.651 174.900 0.069 0.000 1.299 212 G CA 2.354 47.501 45.100 0.077 0.000 0.989 212 G HN 2.713 nan 8.290 nan 0.000 0.547 213 A N -1.232 121.623 122.820 0.059 0.000 2.331 213 A HA 0.754 5.075 4.320 0.002 0.000 0.320 213 A C -0.683 176.927 177.584 0.043 0.000 1.138 213 A CA -0.322 51.744 52.037 0.049 0.000 0.790 213 A CB 1.647 20.670 19.000 0.039 0.000 1.206 213 A HN 1.181 nan 8.150 nan 0.000 0.470 214 L N 1.602 122.854 121.223 0.048 0.000 2.342 214 L HA 0.610 4.951 4.340 0.002 0.000 0.271 214 L C 0.395 177.300 176.870 0.057 0.000 1.008 214 L CA -0.276 54.589 54.840 0.041 0.000 0.818 214 L CB 1.754 43.846 42.059 0.055 0.000 1.296 214 L HN 0.822 nan 8.230 nan 0.000 0.427 215 R N 2.153 122.690 120.500 0.061 0.000 2.445 215 R HA 0.388 4.729 4.340 0.002 0.000 0.308 215 R C -1.967 174.434 176.300 0.168 0.000 0.961 215 R CA -0.526 55.626 56.100 0.086 0.000 0.862 215 R CB 1.163 31.495 30.300 0.054 0.000 1.144 215 R HN 0.555 nan 8.270 nan 0.000 0.447 216 Y N 4.610 124.911 120.300 0.001 0.000 2.338 216 Y HA 0.318 4.869 4.550 0.002 0.000 0.333 216 Y C -0.778 175.127 175.900 0.008 0.000 0.968 216 Y CA -0.671 57.436 58.100 0.012 0.000 1.123 216 Y CB 0.671 39.133 38.460 0.004 0.000 1.165 216 Y HN 0.722 nan 8.280 nan 0.000 0.452 217 H N 2.559 121.360 119.070 -0.447 0.000 3.766 217 H HA 0.380 4.938 4.556 0.002 0.000 0.238 217 H C -0.569 174.385 175.328 -0.624 0.000 1.565 217 H CA -0.182 55.616 56.048 -0.416 0.000 1.479 217 H CB 0.859 30.504 29.762 -0.195 0.000 0.719 217 H HN 0.638 nan 8.280 nan 0.000 0.717 218 Q N 0.440 120.243 119.800 0.006 0.000 3.027 218 Q HA 0.269 4.610 4.340 0.002 0.000 0.260 218 Q C 0.339 176.272 176.000 -0.112 0.000 1.379 218 Q CA 0.345 56.087 55.803 -0.102 0.000 1.038 218 Q CB 0.257 28.979 28.738 -0.026 0.000 1.578 218 Q HN 0.937 nan 8.270 nan 0.000 0.571 219 G N 1.190 109.899 108.800 -0.152 0.000 2.268 219 G HA2 -0.280 3.682 3.960 0.002 0.000 0.240 219 G HA3 -0.280 3.682 3.960 0.002 0.000 0.240 219 G C 0.142 175.158 174.900 0.192 0.000 1.010 219 G CA -0.345 44.814 45.100 0.100 0.000 0.618 219 G HN 0.400 nan 8.290 nan 0.000 0.516 220 K N 0.141 120.595 120.400 0.090 0.000 2.098 220 K HA 0.769 5.091 4.320 0.002 0.000 0.258 220 K C -0.173 176.558 176.600 0.218 0.000 0.973 220 K CA -0.601 55.748 56.287 0.104 0.000 0.898 220 K CB 1.699 34.205 32.500 0.011 0.000 1.057 220 K HN 0.250 nan 8.250 nan 0.000 0.447 221 I N 0.619 121.269 120.570 0.134 0.000 2.646 221 I HA 0.295 4.466 4.170 0.002 0.000 0.299 221 I C -0.631 175.482 176.117 -0.007 0.000 1.036 221 I CA -0.599 60.774 61.300 0.122 0.000 1.074 221 I CB 2.272 40.298 38.000 0.044 0.000 1.258 221 I HN 0.463 nan 8.210 nan 0.000 0.430 222 S N 2.323 118.017 115.700 -0.010 0.000 2.546 222 S HA 0.417 4.888 4.470 0.002 0.000 0.272 222 S C -0.713 173.840 174.600 -0.078 0.000 1.140 222 S CA -0.712 57.444 58.200 -0.073 0.000 0.920 222 S CB 1.998 65.176 63.200 -0.036 0.000 1.083 222 S HN 0.570 nan 8.310 nan 0.000 0.476 223 S N 1.831 117.445 115.700 -0.143 0.000 2.603 223 S HA 0.526 4.997 4.470 0.002 0.000 0.268 223 S C -0.346 174.221 174.600 -0.055 0.000 1.317 223 S CA -0.540 57.594 58.200 -0.110 0.000 1.012 223 S CB 0.280 63.371 63.200 -0.181 0.000 0.926 223 S HN 0.462 nan 8.310 nan 0.000 0.539 224 L N 2.361 123.571 121.223 -0.022 0.000 2.334 224 L HA 0.403 4.745 4.340 0.002 0.000 0.275 224 L C 0.428 177.294 176.870 -0.007 0.000 1.036 224 L CA -0.423 54.412 54.840 -0.008 0.000 0.807 224 L CB 0.970 43.035 42.059 0.009 0.000 1.231 224 L HN 0.502 nan 8.230 nan 0.000 0.438 225 K N 3.633 124.028 120.400 -0.008 0.000 2.511 225 K HA -0.027 4.295 4.320 0.002 0.000 0.280 225 K C -0.127 176.475 176.600 0.003 0.000 1.008 225 K CA -0.233 56.051 56.287 -0.006 0.000 1.050 225 K CB 0.354 32.850 32.500 -0.007 0.000 0.889 225 K HN 0.420 nan 8.250 nan 0.000 0.484 226 R N 2.289 122.794 120.500 0.008 0.000 2.486 226 R HA -0.081 4.260 4.340 0.002 0.000 0.304 226 R C -0.417 175.890 176.300 0.011 0.000 0.913 226 R CA 0.628 56.737 56.100 0.016 0.000 1.124 226 R CB -0.414 29.898 30.300 0.019 0.000 0.891 226 R HN 0.760 nan 8.270 nan 0.000 0.410 227 S N 4.535 120.244 115.700 0.015 0.000 2.614 227 S HA 0.499 4.970 4.470 0.002 0.000 0.288 227 S C -2.425 172.187 174.600 0.019 0.000 1.137 227 S CA -1.512 56.693 58.200 0.008 0.000 0.992 227 S CB 2.415 65.617 63.200 0.003 0.000 1.026 227 S HN 0.390 nan 8.310 nan 0.000 0.486 228 P HA 0.104 nan 4.420 nan 0.000 0.269 228 P C -0.254 177.072 177.300 0.044 0.000 1.200 228 P CA -0.070 63.050 63.100 0.033 0.000 0.779 228 P CB 0.208 31.928 31.700 0.035 0.000 0.841 229 A N 2.433 125.285 122.820 0.053 0.000 2.366 229 A HA 0.448 4.769 4.320 0.002 0.000 0.272 229 A C 0.281 177.911 177.584 0.075 0.000 1.135 229 A CA -0.584 51.487 52.037 0.058 0.000 0.804 229 A CB -0.328 18.704 19.000 0.054 0.000 1.064 229 A HN 0.485 nan 8.150 nan 0.000 0.499 230 L N 2.332 123.604 121.223 0.081 0.000 2.325 230 L HA 0.300 4.641 4.340 0.002 0.000 0.279 230 L C 0.203 177.120 176.870 0.078 0.000 1.054 230 L CA -0.768 54.139 54.840 0.113 0.000 0.804 230 L CB 1.113 43.253 42.059 0.134 0.000 1.200 230 L HN 0.612 nan 8.230 nan 0.000 0.436 231 Q N 4.249 124.091 119.800 0.070 0.000 2.296 231 Q HA 0.425 4.766 4.340 0.002 0.000 0.262 231 Q C -0.240 175.776 176.000 0.027 0.000 0.981 231 Q CA 0.056 55.882 55.803 0.037 0.000 0.905 231 Q CB 1.742 30.491 28.738 0.018 0.000 1.186 231 Q HN 0.607 nan 8.270 nan 0.000 0.399 232 I N -1.243 119.340 120.570 0.021 0.000 3.595 232 I HA 0.664 4.835 4.170 0.002 0.000 0.289 232 I C -1.264 174.857 176.117 0.006 0.000 1.145 232 I CA -1.368 59.939 61.300 0.012 0.000 1.071 232 I CB 1.527 39.532 38.000 0.008 0.000 1.364 232 I HN 0.276 nan 8.210 nan 0.000 0.486 233 L N 2.195 123.417 121.223 -0.001 0.000 2.446 233 L HA 0.517 4.858 4.340 0.002 0.000 0.268 233 L C -1.197 175.663 176.870 -0.016 0.000 0.975 233 L CA -0.346 54.491 54.840 -0.004 0.000 0.848 233 L CB 1.450 43.508 42.059 -0.002 0.000 1.225 233 L HN 0.582 nan 8.230 nan 0.000 0.410 234 L N 3.977 125.190 121.223 -0.018 0.000 2.305 234 L HA 0.652 4.994 4.340 0.002 0.000 0.281 234 L C -0.284 176.559 176.870 -0.045 0.000 1.085 234 L CA 0.744 55.564 54.840 -0.034 0.000 0.813 234 L CB 1.239 43.280 42.059 -0.030 0.000 1.157 234 L HN 0.663 nan 8.230 nan 0.000 0.436 235 T N 4.484 118.990 114.554 -0.080 0.000 2.841 235 T HA 0.357 4.709 4.350 0.002 0.000 0.285 235 T C -0.742 173.849 174.700 -0.182 0.000 0.991 235 T CA -0.581 61.443 62.100 -0.127 0.000 0.966 235 T CB 0.869 69.635 68.868 -0.170 0.000 0.962 235 T HN 0.531 nan 8.240 nan 0.000 0.438 236 N N 1.525 120.125 118.700 -0.165 0.000 2.408 236 N HA 0.263 5.005 4.740 0.002 0.000 0.280 236 N C 0.983 176.344 175.510 -0.248 0.000 1.002 236 N CA -0.502 52.454 53.050 -0.157 0.000 0.907 236 N CB 1.686 40.134 38.487 -0.065 0.000 1.161 236 N HN 0.672 nan 8.380 nan 0.000 0.488 237 T N -0.302 114.065 114.554 -0.312 0.000 3.107 237 T HA 0.125 4.476 4.350 0.002 0.000 0.249 237 T C 0.560 175.287 174.700 0.044 0.000 1.096 237 T CA -0.024 61.877 62.100 -0.332 0.000 1.012 237 T CB -0.228 68.419 68.868 -0.369 0.000 0.977 237 T HN 0.710 nan 8.240 nan 0.000 0.527 238 K N 0.158 120.558 120.400 -0.001 0.000 3.185 238 K HA -0.145 4.176 4.320 0.002 0.000 0.298 238 K C -0.425 176.183 176.600 0.014 0.000 1.178 238 K CA 0.560 56.863 56.287 0.027 0.000 0.882 238 K CB -2.122 30.425 32.500 0.078 0.000 1.218 238 K HN 0.408 nan 8.250 nan 0.000 0.454 239 V N 2.705 122.602 119.914 -0.029 0.000 2.389 239 V HA 0.122 4.244 4.120 0.002 0.000 0.264 239 V C -1.096 174.949 176.094 -0.083 0.000 1.049 239 V CA -1.318 60.941 62.300 -0.068 0.000 0.932 239 V CB 0.546 32.245 31.823 -0.207 0.000 1.011 239 V HN 0.080 nan 8.190 nan 0.000 0.475 240 P HA 0.268 nan 4.420 nan 0.000 0.270 240 P C -0.699 176.581 177.300 -0.034 0.000 1.227 240 P CA -0.225 62.860 63.100 -0.026 0.000 0.788 240 P CB 0.695 32.394 31.700 -0.003 0.000 0.926 241 R N -1.318 119.171 120.500 -0.018 0.000 2.687 241 R HA 0.381 4.723 4.340 0.002 0.000 0.265 241 R C -1.215 175.089 176.300 0.007 0.000 1.048 241 R CA -0.734 55.364 56.100 -0.003 0.000 0.884 241 R CB -0.159 30.131 30.300 -0.016 0.000 1.258 241 R HN 0.265 nan 8.270 nan 0.000 0.469 242 N N 1.287 120.001 118.700 0.023 0.000 2.816 242 N HA 0.123 4.864 4.740 0.002 0.000 0.236 242 N C -0.346 175.184 175.510 0.033 0.000 1.076 242 N CA -0.045 53.019 53.050 0.023 0.000 0.902 242 N CB 1.153 39.656 38.487 0.027 0.000 1.149 242 N HN 0.709 nan 8.380 nan 0.000 0.506 243 T N 1.822 116.389 114.554 0.021 0.000 2.653 243 T HA -0.220 4.131 4.350 0.002 0.000 0.267 243 T C 1.790 176.515 174.700 0.042 0.000 1.037 243 T CA 1.284 63.400 62.100 0.027 0.000 1.159 243 T CB 0.021 68.880 68.868 -0.015 0.000 0.859 243 T HN 0.419 nan 8.240 nan 0.000 0.449 244 R N 0.865 121.380 120.500 0.026 0.000 2.091 244 R HA -0.005 4.336 4.340 0.002 0.000 0.238 244 R C 2.601 178.932 176.300 0.052 0.000 1.136 244 R CA 1.799 57.917 56.100 0.031 0.000 0.959 244 R CB -0.984 29.327 30.300 0.018 0.000 0.856 244 R HN 0.473 nan 8.270 nan 0.000 0.437 245 A N 1.244 124.094 122.820 0.051 0.000 1.855 245 A HA -0.113 4.209 4.320 0.002 0.000 0.215 245 A C 2.234 179.865 177.584 0.078 0.000 1.191 245 A CA 0.973 53.044 52.037 0.056 0.000 0.613 245 A CB -0.580 18.448 19.000 0.047 0.000 0.829 245 A HN 0.212 nan 8.150 nan 0.000 0.442 246 L N 0.058 121.340 121.223 0.098 0.000 2.051 246 L HA -0.196 4.145 4.340 0.002 0.000 0.214 246 L C 2.560 179.549 176.870 0.199 0.000 1.076 246 L CA 1.739 56.661 54.840 0.136 0.000 0.758 246 L CB -1.476 40.699 42.059 0.193 0.000 0.890 246 L HN 0.283 nan 8.230 nan 0.000 0.433 247 V N -0.374 119.678 119.914 0.230 0.000 2.809 247 V HA -0.110 4.011 4.120 0.002 0.000 0.256 247 V C 2.646 178.842 176.094 0.170 0.000 1.080 247 V CA 1.189 63.643 62.300 0.256 0.000 1.102 247 V CB -0.720 31.191 31.823 0.146 0.000 0.705 247 V HN 0.436 nan 8.190 nan 0.000 0.475 248 A N 0.723 123.610 122.820 0.113 0.000 1.970 248 A HA 0.102 4.423 4.320 0.002 0.000 0.216 248 A C 2.375 180.004 177.584 0.075 0.000 1.170 248 A CA 1.324 53.412 52.037 0.085 0.000 0.645 248 A CB -0.881 18.155 19.000 0.060 0.000 0.816 248 A HN 0.486 nan 8.150 nan 0.000 0.447 249 G N -0.586 108.254 108.800 0.066 0.000 2.448 249 G HA2 -0.065 3.896 3.960 0.002 0.000 0.219 249 G HA3 -0.065 3.896 3.960 0.002 0.000 0.219 249 G C 1.349 176.273 174.900 0.040 0.000 1.127 249 G CA 1.316 46.442 45.100 0.044 0.000 0.766 249 G HN 0.311 nan 8.290 nan 0.000 0.552 250 V N 0.088 120.034 119.914 0.052 0.000 2.788 250 V HA 0.039 4.160 4.120 0.002 0.000 0.251 250 V C 2.642 178.783 176.094 0.078 0.000 1.068 250 V CA 1.520 63.848 62.300 0.047 0.000 1.090 250 V CB -0.007 31.853 31.823 0.062 0.000 0.710 250 V HN 0.321 nan 8.190 nan 0.000 0.467 251 R N 1.291 121.872 120.500 0.136 0.000 2.073 251 R HA -0.060 4.282 4.340 0.002 0.000 0.229 251 R C 2.030 178.367 176.300 0.061 0.000 1.120 251 R CA 1.622 57.810 56.100 0.146 0.000 0.967 251 R CB -0.401 29.996 30.300 0.160 0.000 0.862 251 R HN 0.511 nan 8.270 nan 0.000 0.436 252 N N 0.386 119.112 118.700 0.044 0.000 2.142 252 N HA -0.167 4.574 4.740 0.002 0.000 0.186 252 N C 1.662 177.165 175.510 -0.012 0.000 1.023 252 N CA 1.291 54.346 53.050 0.008 0.000 0.852 252 N CB -0.366 38.127 38.487 0.010 0.000 0.998 252 N HN 0.250 nan 8.380 nan 0.000 0.424 253 R N 0.629 121.143 120.500 0.023 0.000 2.193 253 R HA -0.039 4.302 4.340 0.002 0.000 0.229 253 R C 1.851 178.191 176.300 0.066 0.000 1.110 253 R CA 0.630 56.772 56.100 0.070 0.000 0.988 253 R CB -0.104 30.258 30.300 0.105 0.000 0.871 253 R HN 0.100 nan 8.270 nan 0.000 0.458 254 L N 0.361 121.585 121.223 0.001 0.000 2.162 254 L HA 0.037 4.378 4.340 0.002 0.000 0.205 254 L C 1.720 178.570 176.870 -0.033 0.000 1.086 254 L CA 1.397 56.219 54.840 -0.031 0.000 0.778 254 L CB -0.218 41.762 42.059 -0.131 0.000 0.928 254 L HN 0.195 nan 8.230 nan 0.000 0.446 255 L N -0.409 120.786 121.223 -0.046 0.000 2.046 255 L HA -0.212 4.129 4.340 0.002 0.000 0.208 255 L C 2.616 179.410 176.870 -0.127 0.000 1.077 255 L CA 1.641 56.444 54.840 -0.062 0.000 0.747 255 L CB -0.689 41.340 42.059 -0.051 0.000 0.896 255 L HN 0.299 nan 8.230 nan 0.000 0.432 256 K N 0.362 120.626 120.400 -0.228 0.000 2.025 256 K HA -0.126 4.195 4.320 0.002 0.000 0.207 256 K C 0.360 176.603 176.600 -0.595 0.000 1.049 256 K CA 1.376 57.358 56.287 -0.509 0.000 0.933 256 K CB 0.105 32.149 32.500 -0.760 0.000 0.714 256 K HN 0.113 nan 8.250 nan 0.000 0.438 257 F N 1.210 121.144 119.950 -0.026 0.000 2.664 257 F HA 0.283 4.811 4.527 0.002 0.000 0.322 257 F C -1.858 173.919 175.800 -0.038 0.000 1.324 257 F CA -2.560 55.422 58.000 -0.030 0.000 1.154 257 F CB 1.064 40.045 39.000 -0.032 0.000 1.236 257 F HN 0.053 nan 8.300 nan 0.000 0.532 258 P HA -0.236 nan 4.420 nan 0.000 0.214 258 P C 1.034 178.357 177.300 0.038 0.000 1.169 258 P CA 1.805 64.928 63.100 0.038 0.000 0.908 258 P CB 0.452 32.159 31.700 0.011 0.000 0.791 259 E N -1.136 119.092 120.200 0.047 0.000 2.401 259 E HA -0.100 4.252 4.350 0.002 0.000 0.199 259 E C 1.827 178.437 176.600 0.017 0.000 1.023 259 E CA 0.766 57.183 56.400 0.028 0.000 0.859 259 E CB -0.690 29.027 29.700 0.029 0.000 0.780 259 E HN 0.323 nan 8.360 nan 0.000 0.523 260 I N -1.525 119.067 120.570 0.036 0.000 2.685 260 I HA -0.102 4.069 4.170 0.002 0.000 0.251 260 I C 1.889 177.992 176.117 -0.024 0.000 1.102 260 I CA 0.385 61.681 61.300 -0.007 0.000 1.442 260 I CB -0.195 37.788 38.000 -0.028 0.000 1.194 260 I HN -0.075 nan 8.210 nan 0.000 0.448 261 V N 0.914 120.832 119.914 0.006 0.000 2.323 261 V HA -0.185 3.937 4.120 0.002 0.000 0.244 261 V C 2.721 178.785 176.094 -0.050 0.000 1.041 261 V CA 1.593 63.876 62.300 -0.028 0.000 1.025 261 V CB -1.331 30.482 31.823 -0.017 0.000 0.656 261 V HN 0.428 nan 8.190 nan 0.000 0.451 262 A N 1.027 123.824 122.820 -0.038 0.000 1.882 262 A HA -0.264 4.057 4.320 0.002 0.000 0.220 262 A C 0.613 178.176 177.584 -0.035 0.000 1.253 262 A CA 2.848 54.863 52.037 -0.037 0.000 0.664 262 A CB -2.283 16.706 19.000 -0.018 0.000 0.838 262 A HN 0.529 nan 8.150 nan 0.000 0.460 263 P HA -0.172 nan 4.420 nan 0.000 0.215 263 P C 1.693 178.953 177.300 -0.067 0.000 1.157 263 P CA 1.269 64.343 63.100 -0.043 0.000 0.874 263 P CB -0.152 31.520 31.700 -0.046 0.000 0.790 264 L N -0.849 120.316 121.223 -0.096 0.000 2.013 264 L HA -0.197 4.144 4.340 0.002 0.000 0.212 264 L C 2.228 179.045 176.870 -0.088 0.000 1.073 264 L CA 1.852 56.600 54.840 -0.154 0.000 0.753 264 L CB -1.414 40.557 42.059 -0.146 0.000 0.890 264 L HN -0.111 nan 8.230 nan 0.000 0.432 265 L N -1.424 119.773 121.223 -0.044 0.000 2.012 265 L HA -0.256 4.086 4.340 0.002 0.000 0.210 265 L C 2.350 179.229 176.870 0.014 0.000 1.073 265 L CA 1.945 56.786 54.840 0.002 0.000 0.748 265 L CB -1.272 40.785 42.059 -0.004 0.000 0.891 265 L HN 0.247 nan 8.230 nan 0.000 0.431 266 T N -1.374 113.179 114.554 -0.002 0.000 2.897 266 T HA -0.194 4.157 4.350 0.002 0.000 0.271 266 T C 2.142 176.850 174.700 0.014 0.000 1.084 266 T CA 1.646 63.749 62.100 0.005 0.000 1.123 266 T CB -0.098 68.769 68.868 -0.002 0.000 0.865 266 T HN 0.288 nan 8.240 nan 0.000 0.496 267 S N 0.007 115.713 115.700 0.010 0.000 2.425 267 S HA 0.047 4.518 4.470 0.002 0.000 0.225 267 S C 1.970 176.655 174.600 0.142 0.000 1.024 267 S CA 0.145 58.381 58.200 0.060 0.000 0.951 267 S CB -0.186 63.019 63.200 0.009 0.000 0.796 267 S HN 0.299 nan 8.310 nan 0.000 0.498 268 I N 2.338 123.002 120.570 0.156 0.000 2.202 268 I HA -0.137 4.034 4.170 0.002 0.000 0.242 268 I C 2.437 178.590 176.117 0.061 0.000 1.091 268 I CA 1.420 62.816 61.300 0.160 0.000 1.368 268 I CB -1.383 36.710 38.000 0.156 0.000 1.058 268 I HN 0.462 nan 8.210 nan 0.000 0.410 269 D N 1.400 121.822 120.400 0.038 0.000 2.126 269 D HA -0.226 4.415 4.640 0.002 0.000 0.190 269 D C 2.075 178.367 176.300 -0.013 0.000 1.001 269 D CA 2.000 55.999 54.000 -0.002 0.000 0.841 269 D CB 0.352 41.150 40.800 -0.004 0.000 0.949 269 D HN 0.293 nan 8.370 nan 0.000 0.446 270 A N 0.508 123.328 122.820 -0.000 0.000 1.978 270 A HA -0.143 4.178 4.320 0.002 0.000 0.220 270 A C 2.501 180.058 177.584 -0.045 0.000 1.170 270 A CA 1.004 53.034 52.037 -0.012 0.000 0.636 270 A CB -0.626 18.377 19.000 0.005 0.000 0.810 270 A HN 0.390 nan 8.150 nan 0.000 0.448 271 I N -0.427 120.108 120.570 -0.059 0.000 2.202 271 I HA -0.215 3.956 4.170 0.002 0.000 0.242 271 I C 2.710 178.682 176.117 -0.242 0.000 1.091 271 I CA 1.441 62.639 61.300 -0.169 0.000 1.368 271 I CB -0.321 37.562 38.000 -0.196 0.000 1.058 271 I HN 0.239 nan 8.210 nan 0.000 0.410 272 S N 0.919 116.534 115.700 -0.141 0.000 2.353 272 S HA -0.151 4.320 4.470 0.002 0.000 0.222 272 S C 1.924 176.486 174.600 -0.064 0.000 1.035 272 S CA 1.127 59.281 58.200 -0.077 0.000 1.025 272 S CB -0.377 62.824 63.200 0.003 0.000 0.902 272 S HN 0.179 nan 8.310 nan 0.000 0.440 273 L N 1.696 122.888 121.223 -0.052 0.000 1.978 273 L HA -0.157 4.185 4.340 0.002 0.000 0.218 273 L C 2.588 179.431 176.870 -0.044 0.000 1.075 273 L CA 1.911 56.730 54.840 -0.034 0.000 0.767 273 L CB -1.557 40.487 42.059 -0.024 0.000 0.890 273 L HN 0.309 nan 8.230 nan 0.000 0.434 274 E N -1.119 119.041 120.200 -0.065 0.000 2.085 274 E HA -0.235 4.116 4.350 0.002 0.000 0.194 274 E C 2.485 179.042 176.600 -0.072 0.000 0.994 274 E CA 1.663 58.023 56.400 -0.067 0.000 0.801 274 E CB -0.516 29.137 29.700 -0.079 0.000 0.743 274 E HN 0.514 nan 8.360 nan 0.000 0.453 275 C N 0.694 119.929 119.300 -0.109 0.000 2.413 275 C HA -0.158 4.303 4.460 0.002 0.000 0.276 275 C C 2.624 177.610 174.990 -0.007 0.000 1.236 275 C CA 1.660 60.643 59.018 -0.057 0.000 1.735 275 C CB -1.202 26.521 27.740 -0.028 0.000 2.031 275 C HN 0.702 nan 8.230 nan 0.000 0.474 276 E N 0.304 120.503 120.200 -0.001 0.000 2.065 276 E HA -0.314 4.037 4.350 0.002 0.000 0.201 276 E C 2.477 179.073 176.600 -0.008 0.000 1.016 276 E CA 1.822 58.226 56.400 0.006 0.000 0.818 276 E CB -0.435 29.269 29.700 0.006 0.000 0.749 276 E HN 0.664 nan 8.360 nan 0.000 0.453 277 R N 0.067 120.556 120.500 -0.018 0.000 2.113 277 R HA -0.192 4.149 4.340 0.002 0.000 0.231 277 R C 2.388 178.671 176.300 -0.027 0.000 1.129 277 R CA 2.214 58.301 56.100 -0.021 0.000 0.915 277 R CB -0.679 29.607 30.300 -0.025 0.000 0.837 277 R HN 0.186 nan 8.270 nan 0.000 0.430 278 V N 1.815 121.708 119.914 -0.035 0.000 2.317 278 V HA -0.313 3.809 4.120 0.002 0.000 0.251 278 V C 2.535 178.597 176.094 -0.053 0.000 1.065 278 V CA 2.019 64.290 62.300 -0.048 0.000 1.049 278 V CB -0.536 31.254 31.823 -0.056 0.000 0.651 278 V HN 0.376 nan 8.190 nan 0.000 0.450 279 L N -0.117 121.086 121.223 -0.034 0.000 1.971 279 L HA -0.164 4.178 4.340 0.002 0.000 0.215 279 L C 2.642 179.494 176.870 -0.031 0.000 1.072 279 L CA 2.095 56.918 54.840 -0.029 0.000 0.758 279 L CB -1.408 40.651 42.059 0.000 0.000 0.889 279 L HN 0.485 nan 8.230 nan 0.000 0.433 280 G N -0.027 108.760 108.800 -0.020 0.000 2.739 280 G HA2 -0.317 3.644 3.960 0.002 0.000 0.216 280 G HA3 -0.317 3.644 3.960 0.002 0.000 0.216 280 G C 1.199 176.084 174.900 -0.026 0.000 1.298 280 G CA 1.043 46.132 45.100 -0.018 0.000 0.804 280 G HN 0.531 nan 8.290 nan 0.000 0.623 281 E N -0.036 120.146 120.200 -0.029 0.000 2.253 281 E HA -0.287 4.064 4.350 0.002 0.000 0.202 281 E C 2.272 178.847 176.600 -0.042 0.000 1.014 281 E CA 1.200 57.581 56.400 -0.032 0.000 0.823 281 E CB -0.297 29.384 29.700 -0.033 0.000 0.736 281 E HN 0.585 nan 8.360 nan 0.000 0.478 282 M N 0.890 120.456 119.600 -0.057 0.000 2.132 282 M HA -0.077 4.404 4.480 0.002 0.000 0.263 282 M C 2.311 178.577 176.300 -0.056 0.000 1.065 282 M CA 1.877 57.128 55.300 -0.081 0.000 1.122 282 M CB -0.417 32.109 32.600 -0.123 0.000 1.365 282 M HN 0.176 nan 8.290 nan 0.000 0.411 283 G N 0.631 109.409 108.800 -0.037 0.000 2.817 283 G HA2 -0.356 3.606 3.960 0.002 0.000 0.226 283 G HA3 -0.356 3.606 3.960 0.002 0.000 0.226 283 G C 0.864 175.755 174.900 -0.015 0.000 1.115 283 G CA 1.922 47.011 45.100 -0.019 0.000 0.750 283 G HN 0.527 nan 8.290 nan 0.000 0.637 284 E N 0.665 120.854 120.200 -0.018 0.000 1.989 284 E HA 0.385 4.736 4.350 0.002 0.000 0.214 284 E C 1.368 177.961 176.600 -0.012 0.000 0.915 284 E CA 1.083 57.475 56.400 -0.012 0.000 1.012 284 E CB -0.321 29.371 29.700 -0.013 0.000 0.865 284 E HN 0.410 nan 8.360 nan 0.000 0.577 285 A N 1.205 124.015 122.820 -0.016 0.000 2.316 285 A HA 0.446 4.767 4.320 0.002 0.000 0.324 285 A C -2.411 175.155 177.584 -0.030 0.000 1.375 285 A CA -1.571 50.459 52.037 -0.010 0.000 0.882 285 A CB 0.308 19.307 19.000 -0.001 0.000 1.152 285 A HN 0.055 nan 8.150 nan 0.000 0.512 286 P HA 0.217 nan 4.420 nan 0.000 0.263 286 P C 0.004 177.275 177.300 -0.048 0.000 1.276 286 P CA 0.589 63.619 63.100 -0.117 0.000 0.986 286 P CB 0.465 32.098 31.700 -0.111 0.000 1.105 287 A N 6.108 128.893 122.820 -0.059 0.000 2.316 287 A HA 0.421 4.742 4.320 0.002 0.000 0.284 287 A C -1.207 176.400 177.584 0.037 0.000 1.115 287 A CA -1.571 50.469 52.037 0.006 0.000 0.812 287 A CB -0.060 18.937 19.000 -0.004 0.000 1.064 287 A HN 0.284 nan 8.150 nan 0.000 0.489 288 P HA -0.256 nan 4.420 nan 0.000 0.220 288 P C 0.982 178.347 177.300 0.110 0.000 1.155 288 P CA 2.066 65.263 63.100 0.162 0.000 0.880 288 P CB 0.121 31.883 31.700 0.103 0.000 0.790 289 E N -0.711 119.517 120.200 0.046 0.000 2.118 289 E HA -0.263 4.089 4.350 0.002 0.000 0.195 289 E C 2.182 178.779 176.600 -0.005 0.000 0.992 289 E CA 1.113 57.524 56.400 0.019 0.000 0.804 289 E CB -0.469 29.232 29.700 0.002 0.000 0.741 289 E HN 0.387 nan 8.360 nan 0.000 0.458 290 Q N -0.301 119.467 119.800 -0.053 0.000 2.124 290 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 290 Q C 1.654 177.570 176.000 -0.140 0.000 0.977 290 Q CA 1.483 57.205 55.803 -0.135 0.000 0.850 290 Q CB -0.084 28.510 28.738 -0.240 0.000 0.901 290 Q HN 0.420 nan 8.270 nan 0.000 0.429 291 Y N -0.823 119.474 120.300 -0.005 0.000 2.184 291 Y HA -0.230 4.321 4.550 0.002 0.000 0.290 291 Y C 2.044 177.926 175.900 -0.030 0.000 1.129 291 Y CA 0.292 58.388 58.100 -0.007 0.000 1.144 291 Y CB -0.039 38.423 38.460 0.004 0.000 0.995 291 Y HN 0.151 nan 8.280 nan 0.000 0.513 292 L N -0.026 121.276 121.223 0.132 0.000 1.965 292 L HA -0.291 4.050 4.340 0.002 0.000 0.226 292 L C 2.375 179.234 176.870 -0.018 0.000 1.083 292 L CA 1.805 56.664 54.840 0.033 0.000 0.790 292 L CB -1.339 40.736 42.059 0.027 0.000 0.898 292 L HN 0.124 nan 8.230 nan 0.000 0.439 293 V N -0.333 119.572 119.914 -0.014 0.000 2.363 293 V HA -0.337 3.784 4.120 0.002 0.000 0.254 293 V C 2.616 178.690 176.094 -0.034 0.000 1.074 293 V CA 1.600 63.880 62.300 -0.033 0.000 1.069 293 V CB -0.585 31.217 31.823 -0.036 0.000 0.659 293 V HN 0.328 nan 8.190 nan 0.000 0.455 294 L N -0.097 121.124 121.223 -0.005 0.000 2.005 294 L HA -0.146 4.195 4.340 0.002 0.000 0.207 294 L C 2.506 179.379 176.870 0.005 0.000 1.072 294 L CA 1.903 56.762 54.840 0.032 0.000 0.744 294 L CB -1.048 41.065 42.059 0.090 0.000 0.895 294 L HN 0.409 nan 8.230 nan 0.000 0.433 295 E N -0.875 119.289 120.200 -0.060 0.000 2.118 295 E HA -0.295 4.057 4.350 0.002 0.000 0.195 295 E C 2.059 178.473 176.600 -0.309 0.000 0.992 295 E CA 1.342 57.583 56.400 -0.264 0.000 0.804 295 E CB -0.120 29.234 29.700 -0.577 0.000 0.741 295 E HN 0.495 nan 8.360 nan 0.000 0.458 296 E N 0.762 120.838 120.200 -0.207 0.000 2.085 296 E HA -0.170 4.181 4.350 0.002 0.000 0.194 296 E C 1.976 178.529 176.600 -0.077 0.000 0.994 296 E CA 0.883 57.206 56.400 -0.129 0.000 0.801 296 E CB 0.030 29.681 29.700 -0.081 0.000 0.743 296 E HN 0.203 nan 8.360 nan 0.000 0.453 297 L N 0.333 121.519 121.223 -0.062 0.000 2.156 297 L HA -0.139 4.202 4.340 0.002 0.000 0.208 297 L C 2.237 179.107 176.870 0.000 0.000 1.095 297 L CA 0.236 55.032 54.840 -0.074 0.000 0.770 297 L CB -0.304 41.670 42.059 -0.142 0.000 0.914 297 L HN 0.261 nan 8.230 nan 0.000 0.439 298 I N 0.184 120.799 120.570 0.074 0.000 2.179 298 I HA -0.279 3.892 4.170 0.002 0.000 0.242 298 I C 2.185 178.301 176.117 -0.002 0.000 1.088 298 I CA 1.522 62.880 61.300 0.096 0.000 1.357 298 I CB -1.013 37.038 38.000 0.085 0.000 1.051 298 I HN 0.272 nan 8.210 nan 0.000 0.409 299 D N 0.665 121.061 120.400 -0.007 0.000 2.106 299 D HA -0.205 4.437 4.640 0.002 0.000 0.191 299 D C 2.398 178.620 176.300 -0.130 0.000 0.997 299 D CA 1.393 55.364 54.000 -0.048 0.000 0.834 299 D CB -0.268 40.593 40.800 0.101 0.000 0.956 299 D HN 0.285 nan 8.370 nan 0.000 0.448 300 M N 0.129 119.679 119.600 -0.082 0.000 2.149 300 M HA -0.156 4.325 4.480 0.002 0.000 0.261 300 M C 1.964 177.953 176.300 -0.519 0.000 1.064 300 M CA 0.957 56.114 55.300 -0.239 0.000 1.102 300 M CB -0.437 32.009 32.600 -0.257 0.000 1.369 300 M HN -0.019 nan 8.290 nan 0.000 0.408 301 N N 0.550 119.081 118.700 -0.282 0.000 2.106 301 N HA -0.180 4.561 4.740 0.002 0.000 0.188 301 N C 1.709 177.175 175.510 -0.073 0.000 1.029 301 N CA 1.508 54.469 53.050 -0.147 0.000 0.848 301 N CB -0.215 38.319 38.487 0.077 0.000 1.007 301 N HN 0.239 nan 8.380 nan 0.000 0.423 302 Q N 0.786 120.517 119.800 -0.115 0.000 2.014 302 Q HA -0.161 4.180 4.340 0.002 0.000 0.207 302 Q C 1.894 177.843 176.000 -0.085 0.000 0.993 302 Q CA 1.797 57.522 55.803 -0.131 0.000 0.850 302 Q CB -0.906 27.681 28.738 -0.251 0.000 0.916 302 Q HN 0.526 nan 8.270 nan 0.000 0.417 303 H N -0.851 118.234 119.070 0.025 0.000 2.387 303 H HA -0.124 4.433 4.556 0.002 0.000 0.299 303 H C 2.072 177.502 175.328 0.170 0.000 1.099 303 H CA 1.702 57.797 56.048 0.077 0.000 1.315 303 H CB -0.391 29.416 29.762 0.076 0.000 1.380 303 H HN 0.451 nan 8.280 nan 0.000 0.513 304 H N 0.369 119.516 119.070 0.128 0.000 2.353 304 H HA -0.039 4.518 4.556 0.002 0.000 0.300 304 H C 2.698 178.056 175.328 0.050 0.000 1.090 304 H CA 0.667 56.760 56.048 0.074 0.000 1.327 304 H CB -0.590 29.208 29.762 0.060 0.000 1.383 304 H HN 0.221 nan 8.280 nan 0.000 0.508 305 L N 0.110 121.442 121.223 0.182 0.000 2.131 305 L HA -0.191 4.150 4.340 0.002 0.000 0.210 305 L C 1.931 178.840 176.870 0.066 0.000 1.092 305 L CA 1.262 56.162 54.840 0.100 0.000 0.759 305 L CB -0.384 41.726 42.059 0.086 0.000 0.903 305 L HN 0.344 nan 8.230 nan 0.000 0.435 306 N N -0.232 118.524 118.700 0.093 0.000 2.142 306 N HA -0.147 4.595 4.740 0.002 0.000 0.186 306 N C 1.939 177.484 175.510 0.058 0.000 1.023 306 N CA 0.974 54.072 53.050 0.080 0.000 0.852 306 N CB -0.163 38.395 38.487 0.119 0.000 0.998 306 N HN 0.301 nan 8.380 nan 0.000 0.424 307 A N 1.002 123.866 122.820 0.072 0.000 1.972 307 A HA -0.075 4.246 4.320 0.002 0.000 0.219 307 A C 1.959 179.541 177.584 -0.002 0.000 1.169 307 A CA 1.016 53.066 52.037 0.023 0.000 0.635 307 A CB -0.570 18.436 19.000 0.010 0.000 0.810 307 A HN 0.222 nan 8.150 nan 0.000 0.446 308 L N -1.073 120.151 121.223 0.002 0.000 2.552 308 L HA 0.118 4.459 4.340 0.002 0.000 0.227 308 L C 1.518 178.366 176.870 -0.036 0.000 1.146 308 L CA 0.500 55.323 54.840 -0.029 0.000 0.858 308 L CB -0.387 41.637 42.059 -0.060 0.000 0.969 308 L HN 0.583 nan 8.230 nan 0.000 0.451 309 G N 0.695 109.486 108.800 -0.015 0.000 2.256 309 G HA2 -0.228 3.733 3.960 0.002 0.000 0.272 309 G HA3 -0.228 3.733 3.960 0.002 0.000 0.272 309 G C 0.439 175.328 174.900 -0.019 0.000 1.076 309 G CA 0.311 45.408 45.100 -0.005 0.000 0.882 309 G HN 0.363 nan 8.290 nan 0.000 0.497 310 V N -2.674 117.222 119.914 -0.030 0.000 3.252 310 V HA 0.730 4.852 4.120 0.002 0.000 0.320 310 V C 1.182 177.300 176.094 0.040 0.000 1.459 310 V CA 0.823 63.104 62.300 -0.031 0.000 1.095 310 V CB 0.113 31.832 31.823 -0.173 0.000 0.997 310 V HN 1.117 nan 8.190 nan 0.000 0.469 311 G N -0.184 108.650 108.800 0.057 0.000 2.510 311 G HA2 0.578 4.539 3.960 0.002 0.000 0.280 311 G HA3 0.578 4.539 3.960 0.002 0.000 0.280 311 G C -0.893 174.104 174.900 0.163 0.000 1.386 311 G CA -0.304 44.850 45.100 0.090 0.000 1.047 311 G HN 0.618 nan 8.290 nan 0.000 0.527 312 H N -2.415 116.673 119.070 0.029 0.000 3.024 312 H HA 0.347 4.905 4.556 0.002 0.000 0.324 312 H C 0.968 176.326 175.328 0.049 0.000 1.347 312 H CA 0.054 56.125 56.048 0.037 0.000 1.182 312 H CB 1.476 31.259 29.762 0.035 0.000 1.889 312 H HN 0.636 nan 8.280 nan 0.000 0.528 313 A N 2.237 124.953 122.820 -0.174 0.000 1.903 313 A HA -0.237 4.084 4.320 0.002 0.000 0.219 313 A C 2.120 179.863 177.584 0.264 0.000 1.191 313 A CA 2.856 54.905 52.037 0.020 0.000 0.638 313 A CB -0.922 18.014 19.000 -0.108 0.000 0.823 313 A HN 0.695 nan 8.150 nan 0.000 0.451 314 S N 0.367 116.404 115.700 0.562 0.000 2.353 314 S HA -0.182 4.289 4.470 0.002 0.000 0.222 314 S C 1.832 176.592 174.600 0.266 0.000 1.035 314 S CA 1.700 60.166 58.200 0.445 0.000 1.025 314 S CB -0.724 62.661 63.200 0.309 0.000 0.902 314 S HN 0.507 nan 8.310 nan 0.000 0.440 315 L N 1.662 122.985 121.223 0.167 0.000 2.046 315 L HA -0.142 4.199 4.340 0.002 0.000 0.208 315 L C 2.233 179.152 176.870 0.082 0.000 1.077 315 L CA 1.244 56.121 54.840 0.062 0.000 0.747 315 L CB -0.882 41.204 42.059 0.046 0.000 0.896 315 L HN 0.188 nan 8.230 nan 0.000 0.432 316 D N -0.253 120.213 120.400 0.109 0.000 2.149 316 D HA -0.247 4.395 4.640 0.002 0.000 0.198 316 D C 2.143 178.502 176.300 0.098 0.000 0.990 316 D CA 1.175 55.228 54.000 0.088 0.000 0.839 316 D CB -0.107 40.740 40.800 0.080 0.000 0.948 316 D HN 0.408 nan 8.370 nan 0.000 0.460 317 Q N 0.134 120.022 119.800 0.146 0.000 2.083 317 Q HA -0.062 4.279 4.340 0.002 0.000 0.198 317 Q C 2.348 178.460 176.000 0.188 0.000 0.969 317 Q CA 0.470 56.373 55.803 0.167 0.000 0.838 317 Q CB -0.103 28.766 28.738 0.218 0.000 0.900 317 Q HN 0.276 nan 8.270 nan 0.000 0.436 318 L N 0.141 121.485 121.223 0.202 0.000 1.990 318 L HA -0.275 4.066 4.340 0.002 0.000 0.213 318 L C 2.259 179.160 176.870 0.053 0.000 1.072 318 L CA 1.696 56.603 54.840 0.112 0.000 0.755 318 L CB -0.391 41.632 42.059 -0.060 0.000 0.889 318 L HN 0.464 nan 8.230 nan 0.000 0.432 319 C N -0.516 118.803 119.300 0.031 0.000 2.435 319 C HA -0.140 4.321 4.460 0.002 0.000 0.279 319 C C 2.732 177.725 174.990 0.004 0.000 1.321 319 C CA 0.695 59.715 59.018 0.002 0.000 1.752 319 C CB -0.831 26.905 27.740 -0.006 0.000 1.959 319 C HN 0.625 nan 8.230 nan 0.000 0.500 320 Q N 0.769 120.589 119.800 0.033 0.000 2.083 320 Q HA -0.104 4.237 4.340 0.002 0.000 0.198 320 Q C 2.259 178.267 176.000 0.014 0.000 0.969 320 Q CA 1.572 57.390 55.803 0.024 0.000 0.838 320 Q CB -0.074 28.687 28.738 0.039 0.000 0.900 320 Q HN 0.532 nan 8.270 nan 0.000 0.436 321 V N 0.608 120.543 119.914 0.035 0.000 2.490 321 V HA -0.202 3.919 4.120 0.002 0.000 0.250 321 V C 2.275 178.373 176.094 0.008 0.000 1.061 321 V CA 2.053 64.371 62.300 0.031 0.000 1.064 321 V CB -0.746 31.116 31.823 0.065 0.000 0.670 321 V HN 0.355 nan 8.190 nan 0.000 0.461 322 T N -0.616 113.935 114.554 -0.004 0.000 2.851 322 T HA -0.128 4.223 4.350 0.002 0.000 0.262 322 T C 2.071 176.717 174.700 -0.090 0.000 1.043 322 T CA 1.396 63.474 62.100 -0.036 0.000 1.140 322 T CB -0.159 68.688 68.868 -0.036 0.000 0.872 322 T HN 0.399 nan 8.240 nan 0.000 0.446 323 R N 1.080 121.511 120.500 -0.115 0.000 2.120 323 R HA 0.037 4.379 4.340 0.002 0.000 0.234 323 R C 2.337 178.574 176.300 -0.106 0.000 1.123 323 R CA 1.276 57.268 56.100 -0.180 0.000 0.975 323 R CB -0.352 29.867 30.300 -0.136 0.000 0.866 323 R HN 0.321 nan 8.270 nan 0.000 0.446 324 A N 0.632 123.419 122.820 -0.054 0.000 2.172 324 A HA -0.081 4.240 4.320 0.002 0.000 0.216 324 A C 1.536 179.104 177.584 -0.028 0.000 1.154 324 A CA 0.990 53.010 52.037 -0.029 0.000 0.701 324 A CB -0.144 18.849 19.000 -0.013 0.000 0.789 324 A HN 0.378 nan 8.150 nan 0.000 0.465 325 R N -1.674 118.803 120.500 -0.040 0.000 2.472 325 R HA 0.335 4.676 4.340 0.002 0.000 0.279 325 R C 0.875 177.156 176.300 -0.031 0.000 0.953 325 R CA 0.443 56.527 56.100 -0.028 0.000 1.088 325 R CB 0.336 30.624 30.300 -0.020 0.000 1.197 325 R HN 0.532 nan 8.270 nan 0.000 0.536 326 G N 1.553 110.319 108.800 -0.056 0.000 2.212 326 G HA2 -0.250 3.711 3.960 0.002 0.000 0.255 326 G HA3 -0.250 3.711 3.960 0.002 0.000 0.255 326 G C -0.267 174.621 174.900 -0.021 0.000 1.062 326 G CA -0.141 44.941 45.100 -0.030 0.000 0.815 326 G HN 0.157 nan 8.290 nan 0.000 0.497 327 L N -0.095 121.058 121.223 -0.118 0.000 2.371 327 L HA 0.652 4.993 4.340 0.002 0.000 0.262 327 L C -0.012 176.725 176.870 -0.221 0.000 1.006 327 L CA -1.218 53.596 54.840 -0.045 0.000 0.818 327 L CB 2.044 44.087 42.059 -0.027 0.000 1.354 327 L HN 0.206 nan 8.230 nan 0.000 0.415 328 H N 0.591 119.663 119.070 0.003 0.000 2.572 328 H HA 0.602 5.159 4.556 0.002 0.000 0.359 328 H C -1.148 174.174 175.328 -0.010 0.000 1.134 328 H CA -0.659 55.389 56.048 0.000 0.000 1.187 328 H CB 2.349 32.116 29.762 0.009 0.000 1.597 328 H HN 0.538 nan 8.280 nan 0.000 0.524 329 S N 1.934 117.666 115.700 0.053 0.000 2.599 329 S HA 0.568 5.039 4.470 0.002 0.000 0.287 329 S C -0.735 173.857 174.600 -0.013 0.000 1.105 329 S CA -1.145 57.060 58.200 0.009 0.000 0.899 329 S CB 2.729 65.917 63.200 -0.020 0.000 1.100 329 S HN 0.709 nan 8.310 nan 0.000 0.482 330 K N 0.166 120.547 120.400 -0.031 0.000 2.557 330 K HA 0.550 4.872 4.320 0.002 0.000 0.257 330 K C -0.927 175.645 176.600 -0.046 0.000 0.933 330 K CA -1.085 55.176 56.287 -0.043 0.000 0.820 330 K CB 0.624 33.103 32.500 -0.035 0.000 1.330 330 K HN 0.469 nan 8.250 nan 0.000 0.432 331 L N 0.066 121.267 121.223 -0.036 0.000 2.492 331 L HA 0.468 4.810 4.340 0.002 0.000 0.280 331 L C -0.096 176.758 176.870 -0.027 0.000 1.240 331 L CA 0.681 55.501 54.840 -0.034 0.000 0.831 331 L CB 0.828 42.881 42.059 -0.010 0.000 1.100 331 L HN 0.821 nan 8.230 nan 0.000 0.505 332 T N 1.194 115.726 114.554 -0.035 0.000 2.881 332 T HA 0.754 5.105 4.350 0.002 0.000 0.290 332 T C -0.140 174.544 174.700 -0.026 0.000 1.000 332 T CA 0.372 62.452 62.100 -0.035 0.000 0.978 332 T CB 0.489 69.323 68.868 -0.057 0.000 0.997 332 T HN 1.927 nan 8.240 nan 0.000 0.443 333 G N 2.546 111.335 108.800 -0.018 0.000 2.428 333 G HA2 0.268 4.229 3.960 0.002 0.000 0.202 333 G HA3 0.268 4.229 3.960 0.002 0.000 0.202 333 G C 0.898 175.795 174.900 -0.004 0.000 1.247 333 G CA 0.010 45.090 45.100 -0.032 0.000 1.020 333 G HN 1.489 nan 8.290 nan 0.000 0.529 334 A N -0.562 122.255 122.820 -0.005 0.000 2.070 334 A HA 0.485 4.806 4.320 0.002 0.000 0.220 334 A C 2.757 180.488 177.584 0.245 0.000 1.159 334 A CA 2.736 54.828 52.037 0.091 0.000 0.656 334 A CB -1.005 18.025 19.000 0.050 0.000 0.800 334 A HN 2.958 nan 8.150 nan 0.000 0.453 335 G N -2.211 106.659 108.800 0.116 0.000 2.488 335 G HA2 0.238 4.199 3.960 0.002 0.000 0.237 335 G HA3 0.238 4.199 3.960 0.002 0.000 0.237 335 G C 1.270 176.200 174.900 0.051 0.000 1.209 335 G CA 0.765 45.919 45.100 0.090 0.000 0.929 335 G HN 1.995 nan 8.290 nan 0.000 0.578 336 G N -0.252 108.590 108.800 0.070 0.000 2.380 336 G HA2 0.363 4.324 3.960 0.002 0.000 0.298 336 G HA3 0.363 4.324 3.960 0.002 0.000 0.298 336 G C 1.751 176.599 174.900 -0.086 0.000 0.989 336 G CA 1.371 46.513 45.100 0.071 0.000 0.836 336 G HN 3.082 nan 8.290 nan 0.000 0.511 337 G N -2.158 106.545 108.800 -0.163 0.000 2.253 337 G HA2 0.524 4.485 3.960 0.002 0.000 0.190 337 G HA3 0.524 4.485 3.960 0.002 0.000 0.190 337 G C 1.360 176.162 174.900 -0.163 0.000 1.274 337 G CA 1.060 45.980 45.100 -0.300 0.000 1.275 337 G HN 2.551 nan 8.290 nan 0.000 0.518 338 G N -0.950 107.767 108.800 -0.139 0.000 2.582 338 G HA2 -0.012 3.949 3.960 0.002 0.000 0.288 338 G HA3 -0.012 3.949 3.960 0.002 0.000 0.288 338 G C 0.740 175.560 174.900 -0.134 0.000 1.247 338 G CA 1.238 46.274 45.100 -0.107 0.000 0.972 338 G HN 2.057 nan 8.290 nan 0.000 0.557 339 C N 0.101 119.335 119.300 -0.110 0.000 2.345 339 C HA 0.940 5.401 4.460 0.002 0.000 0.370 339 C C 1.117 176.036 174.990 -0.118 0.000 1.209 339 C CA 0.485 59.427 59.018 -0.126 0.000 2.133 339 C CB 0.914 28.597 27.740 -0.095 0.000 2.293 339 C HN 1.502 nan 8.230 nan 0.000 0.544 340 G N -0.217 108.506 108.800 -0.128 0.000 2.818 340 G HA2 0.831 4.792 3.960 0.002 0.000 0.286 340 G HA3 0.831 4.792 3.960 0.002 0.000 0.286 340 G C -1.608 173.243 174.900 -0.082 0.000 1.364 340 G CA -0.461 44.576 45.100 -0.105 0.000 0.938 340 G HN 0.667 nan 8.290 nan 0.000 0.490 341 I N -0.118 120.413 120.570 -0.065 0.000 2.582 341 I HA 0.500 4.672 4.170 0.002 0.000 0.292 341 I C -0.576 175.523 176.117 -0.030 0.000 1.066 341 I CA -0.563 60.707 61.300 -0.050 0.000 1.053 341 I CB 2.909 40.873 38.000 -0.059 0.000 1.241 341 I HN 0.310 nan 8.210 nan 0.000 0.421 342 T N 5.769 120.314 114.554 -0.015 0.000 2.886 342 T HA 0.502 4.854 4.350 0.002 0.000 0.292 342 T C -1.066 173.645 174.700 0.019 0.000 1.012 342 T CA -0.418 61.685 62.100 0.006 0.000 0.982 342 T CB 1.930 70.797 68.868 -0.002 0.000 1.018 342 T HN 0.282 nan 8.240 nan 0.000 0.451 343 L N 4.271 125.521 121.223 0.045 0.000 2.282 343 L HA 0.648 4.990 4.340 0.002 0.000 0.288 343 L C -1.369 175.510 176.870 0.014 0.000 1.033 343 L CA -0.446 54.421 54.840 0.046 0.000 0.807 343 L CB 0.512 42.623 42.059 0.085 0.000 1.209 343 L HN 0.577 nan 8.230 nan 0.000 0.423 344 L N 6.061 127.270 121.223 -0.023 0.000 2.280 344 L HA 0.504 4.845 4.340 0.002 0.000 0.287 344 L C -0.079 176.667 176.870 -0.207 0.000 1.023 344 L CA -0.668 54.125 54.840 -0.077 0.000 0.819 344 L CB 1.041 43.071 42.059 -0.049 0.000 1.212 344 L HN 0.631 nan 8.230 nan 0.000 0.420 345 K N 2.894 123.081 120.400 -0.354 0.000 2.106 345 K HA 0.708 5.029 4.320 0.002 0.000 0.246 345 K C -2.725 173.597 176.600 -0.463 0.000 0.987 345 K CA -1.998 53.789 56.287 -0.833 0.000 0.904 345 K CB 0.683 32.564 32.500 -1.032 0.000 1.071 345 K HN 0.097 nan 8.250 nan 0.000 0.453 346 P HA 0.079 nan 4.420 nan 0.000 0.271 346 P C 0.357 177.597 177.300 -0.100 0.000 1.218 346 P CA 0.707 63.718 63.100 -0.148 0.000 0.780 346 P CB 0.989 32.667 31.700 -0.037 0.000 0.901 347 G N 1.115 109.883 108.800 -0.053 0.000 2.659 347 G HA2 -0.188 3.773 3.960 0.002 0.000 0.202 347 G HA3 -0.188 3.773 3.960 0.002 0.000 0.202 347 G C -0.430 174.453 174.900 -0.028 0.000 1.186 347 G CA -0.173 44.908 45.100 -0.031 0.000 0.783 347 G HN 0.572 nan 8.290 nan 0.000 0.521 348 L N 2.013 123.211 121.223 -0.042 0.000 2.601 348 L HA 0.510 4.852 4.340 0.002 0.000 0.277 348 L C 0.406 177.265 176.870 -0.019 0.000 1.219 348 L CA -0.270 54.553 54.840 -0.029 0.000 0.915 348 L CB -0.757 41.280 42.059 -0.037 0.000 1.160 348 L HN 0.413 nan 8.230 nan 0.000 0.494 349 E N 2.463 122.657 120.200 -0.011 0.000 2.585 349 E HA -0.105 4.246 4.350 0.002 0.000 0.252 349 E C 0.699 177.296 176.600 -0.005 0.000 0.981 349 E CA -0.123 56.274 56.400 -0.006 0.000 0.943 349 E CB 0.486 30.185 29.700 -0.003 0.000 0.923 349 E HN 0.587 nan 8.360 nan 0.000 0.486 350 Q N 4.703 124.501 119.800 -0.003 0.000 2.096 350 Q HA -0.192 4.149 4.340 0.002 0.000 0.208 350 Q C -0.694 175.306 176.000 0.001 0.000 0.993 350 Q CA 2.135 57.937 55.803 -0.001 0.000 0.862 350 Q CB -1.017 27.722 28.738 0.002 0.000 0.915 350 Q HN 0.549 nan 8.270 nan 0.000 0.416 351 P HA -0.160 nan 4.420 nan 0.000 0.215 351 P C 0.763 178.065 177.300 0.003 0.000 1.157 351 P CA 1.387 64.489 63.100 0.003 0.000 0.868 351 P CB -0.231 31.471 31.700 0.003 0.000 0.788 352 E N -0.549 119.652 120.200 0.001 0.000 2.331 352 E HA -0.080 4.271 4.350 0.002 0.000 0.199 352 E C 1.902 178.502 176.600 -0.001 0.000 1.008 352 E CA 0.579 56.979 56.400 -0.000 0.000 0.843 352 E CB -0.237 29.461 29.700 -0.002 0.000 0.761 352 E HN 0.125 nan 8.360 nan 0.000 0.507 353 V N 0.894 120.807 119.914 -0.001 0.000 2.649 353 V HA -0.121 4.001 4.120 0.002 0.000 0.248 353 V C 2.080 178.177 176.094 0.005 0.000 1.054 353 V CA 1.084 63.383 62.300 -0.001 0.000 1.073 353 V CB -0.124 31.696 31.823 -0.004 0.000 0.699 353 V HN 0.141 nan 8.190 nan 0.000 0.463 354 E N 0.735 120.939 120.200 0.007 0.000 2.046 354 E HA -0.085 4.267 4.350 0.002 0.000 0.190 354 E C 2.409 179.017 176.600 0.012 0.000 0.982 354 E CA 1.384 57.790 56.400 0.011 0.000 0.800 354 E CB -0.391 29.315 29.700 0.010 0.000 0.756 354 E HN 0.508 nan 8.360 nan 0.000 0.449 355 A N 0.838 123.664 122.820 0.009 0.000 1.883 355 A HA -0.201 4.120 4.320 0.002 0.000 0.217 355 A C 2.482 180.074 177.584 0.013 0.000 1.186 355 A CA 2.341 54.384 52.037 0.009 0.000 0.624 355 A CB -1.096 17.908 19.000 0.006 0.000 0.822 355 A HN 0.248 nan 8.150 nan 0.000 0.444 356 T N -0.479 114.082 114.554 0.012 0.000 2.720 356 T HA -0.181 4.170 4.350 0.002 0.000 0.268 356 T C 1.983 176.700 174.700 0.028 0.000 1.037 356 T CA 1.815 63.924 62.100 0.016 0.000 1.144 356 T CB -0.205 68.668 68.868 0.008 0.000 0.864 356 T HN 0.545 nan 8.240 nan 0.000 0.444 357 K N 0.547 120.962 120.400 0.025 0.000 2.063 357 K HA -0.133 4.188 4.320 0.002 0.000 0.208 357 K C 2.630 179.255 176.600 0.042 0.000 1.048 357 K CA 1.258 57.565 56.287 0.033 0.000 0.928 357 K CB -0.020 32.496 32.500 0.026 0.000 0.713 357 K HN 0.432 nan 8.250 nan 0.000 0.442 358 Q N -0.462 119.357 119.800 0.031 0.000 2.079 358 Q HA -0.116 4.225 4.340 0.002 0.000 0.200 358 Q C 2.179 178.196 176.000 0.028 0.000 0.974 358 Q CA 1.265 57.085 55.803 0.028 0.000 0.840 358 Q CB -0.166 28.582 28.738 0.017 0.000 0.898 358 Q HN 0.321 nan 8.270 nan 0.000 0.430 359 A N 1.731 124.568 122.820 0.028 0.000 1.883 359 A HA -0.160 4.161 4.320 0.002 0.000 0.217 359 A C 2.234 179.844 177.584 0.045 0.000 1.186 359 A CA 1.174 53.225 52.037 0.024 0.000 0.624 359 A CB -0.807 18.207 19.000 0.024 0.000 0.822 359 A HN 0.274 nan 8.150 nan 0.000 0.444 360 L N -0.060 121.219 121.223 0.094 0.000 2.083 360 L HA -0.191 4.151 4.340 0.002 0.000 0.209 360 L C 2.926 179.911 176.870 0.193 0.000 1.083 360 L CA 1.880 56.845 54.840 0.209 0.000 0.752 360 L CB -1.176 41.009 42.059 0.209 0.000 0.899 360 L HN 0.626 nan 8.230 nan 0.000 0.433 361 T N -2.783 111.838 114.554 0.111 0.000 2.821 361 T HA -0.129 4.222 4.350 0.002 0.000 0.267 361 T C 1.577 176.278 174.700 0.002 0.000 1.046 361 T CA 0.965 63.113 62.100 0.080 0.000 1.139 361 T CB -0.593 68.310 68.868 0.058 0.000 0.871 361 T HN 0.402 nan 8.240 nan 0.000 0.454 362 S N -0.131 115.557 115.700 -0.020 0.000 3.305 362 S HA 0.228 4.699 4.470 0.002 0.000 0.248 362 S C 0.824 175.347 174.600 -0.130 0.000 1.288 362 S CA -0.621 57.546 58.200 -0.056 0.000 1.249 362 S CB -1.432 61.747 63.200 -0.035 0.000 1.116 362 S HN 0.593 nan 8.310 nan 0.000 0.465 363 C N -0.990 118.171 119.300 -0.232 0.000 4.154 363 C HA 0.632 5.093 4.460 0.002 0.000 0.359 363 C C 1.643 176.327 174.990 -0.510 0.000 1.702 363 C CA -0.273 58.454 59.018 -0.485 0.000 1.900 363 C CB -0.119 27.037 27.740 -0.975 0.000 3.051 363 C HN 0.897 nan 8.230 nan 0.000 0.670 364 G N 1.031 109.677 108.800 -0.255 0.000 2.140 364 G HA2 -0.196 3.766 3.960 0.002 0.000 0.211 364 G HA3 -0.196 3.766 3.960 0.002 0.000 0.211 364 G C -0.188 174.753 174.900 0.069 0.000 1.013 364 G CA -0.282 44.759 45.100 -0.099 0.000 0.705 364 G HN 0.509 nan 8.290 nan 0.000 0.508 365 F N -0.006 119.947 119.950 0.005 0.000 2.470 365 F HA 0.503 5.031 4.527 0.002 0.000 0.329 365 F C 0.194 175.995 175.800 0.002 0.000 1.072 365 F CA -1.260 56.741 58.000 0.002 0.000 0.989 365 F CB 1.588 40.589 39.000 0.002 0.000 1.193 365 F HN -0.116 nan 8.300 nan 0.000 0.481 366 D N 1.322 121.832 120.400 0.184 0.000 2.198 366 D HA 0.282 4.923 4.640 0.002 0.000 0.245 366 D C -1.255 175.080 176.300 0.058 0.000 1.079 366 D CA 0.049 54.103 54.000 0.090 0.000 0.854 366 D CB 1.804 42.632 40.800 0.048 0.000 1.148 366 D HN 0.451 nan 8.370 nan 0.000 0.456 367 C N 5.674 125.006 119.300 0.055 0.000 2.781 367 C HA 0.401 4.862 4.460 0.002 0.000 0.348 367 C C -1.614 173.393 174.990 0.029 0.000 1.051 367 C CA -0.723 58.316 59.018 0.035 0.000 1.347 367 C CB -0.532 27.241 27.740 0.056 0.000 1.846 367 C HN 0.420 nan 8.230 nan 0.000 0.473 368 L N 4.094 125.327 121.223 0.016 0.000 2.322 368 L HA 0.569 4.910 4.340 0.002 0.000 0.279 368 L C 0.331 177.210 176.870 0.016 0.000 1.036 368 L CA 0.295 55.147 54.840 0.020 0.000 0.807 368 L CB 1.613 43.683 42.059 0.018 0.000 1.226 368 L HN 0.746 nan 8.230 nan 0.000 0.433 369 E N 1.521 121.734 120.200 0.021 0.000 2.115 369 E HA 0.350 4.702 4.350 0.002 0.000 0.282 369 E C -0.662 175.952 176.600 0.022 0.000 0.987 369 E CA -0.016 56.395 56.400 0.019 0.000 0.797 369 E CB 1.251 30.963 29.700 0.020 0.000 1.086 369 E HN 0.698 nan 8.360 nan 0.000 0.397 370 T N 1.839 116.404 114.554 0.018 0.000 2.565 370 T HA 0.557 4.909 4.350 0.002 0.000 0.266 370 T C -1.077 173.637 174.700 0.024 0.000 0.905 370 T CA -0.102 62.012 62.100 0.023 0.000 1.122 370 T CB 1.113 69.991 68.868 0.016 0.000 1.437 370 T HN 0.482 nan 8.240 nan 0.000 0.506 371 S N 0.068 115.784 115.700 0.026 0.000 2.569 371 S HA 0.793 5.264 4.470 0.002 0.000 0.280 371 S C -1.477 173.139 174.600 0.026 0.000 1.111 371 S CA -0.721 57.498 58.200 0.031 0.000 0.887 371 S CB 1.514 64.739 63.200 0.041 0.000 1.095 371 S HN 0.671 nan 8.310 nan 0.000 0.476 372 I N 1.186 121.773 120.570 0.030 0.000 2.603 372 I HA 0.738 4.909 4.170 0.002 0.000 0.300 372 I C 0.833 176.970 176.117 0.034 0.000 1.017 372 I CA 0.678 61.992 61.300 0.023 0.000 1.098 372 I CB 1.520 39.528 38.000 0.013 0.000 1.279 372 I HN 1.375 nan 8.210 nan 0.000 0.437 373 G N 4.654 113.474 108.800 0.033 0.000 2.212 373 G HA2 -0.005 3.956 3.960 0.002 0.000 0.255 373 G HA3 -0.005 3.956 3.960 0.002 0.000 0.255 373 G C 0.172 175.100 174.900 0.047 0.000 1.062 373 G CA 0.109 45.234 45.100 0.042 0.000 0.815 373 G HN 1.023 nan 8.290 nan 0.000 0.497 374 A N -0.140 122.706 122.820 0.044 0.000 2.259 374 A HA 0.867 5.188 4.320 0.002 0.000 0.278 374 A C 0.098 177.715 177.584 0.055 0.000 1.107 374 A CA -0.351 51.715 52.037 0.048 0.000 0.828 374 A CB 0.348 19.374 19.000 0.043 0.000 1.111 374 A HN 0.143 nan 8.150 nan 0.000 0.498 375 P HA -0.088 nan 4.420 nan 0.000 0.211 375 P C 0.798 178.138 177.300 0.067 0.000 0.948 375 P CA 2.624 65.761 63.100 0.062 0.000 1.010 375 P CB -0.155 31.580 31.700 0.058 0.000 0.737 376 G N -3.845 104.987 108.800 0.053 0.000 2.355 376 G HA2 -0.008 3.954 3.960 0.002 0.000 0.619 376 G HA3 -0.008 3.954 3.960 0.002 0.000 0.619 376 G C -0.972 173.957 174.900 0.048 0.000 1.337 376 G CA -0.575 44.550 45.100 0.041 0.000 0.993 376 G HN 0.298 nan 8.290 nan 0.000 0.599 377 V N 0.835 120.761 119.914 0.020 0.000 2.742 377 V HA 0.355 4.476 4.120 0.002 0.000 0.302 377 V C 0.637 176.917 176.094 0.311 0.000 1.133 377 V CA 1.949 64.300 62.300 0.085 0.000 1.284 377 V CB 0.140 31.932 31.823 -0.052 0.000 0.850 377 V HN 1.502 nan 8.190 nan 0.000 0.494 378 S N 5.753 121.633 115.700 0.300 0.000 2.794 378 S HA 0.722 5.193 4.470 0.002 0.000 0.299 378 S C -0.704 173.925 174.600 0.049 0.000 1.179 378 S CA -0.546 57.731 58.200 0.128 0.000 0.838 378 S CB 1.915 65.052 63.200 -0.106 0.000 1.206 378 S HN 0.836 nan 8.310 nan 0.000 0.523 379 I N 0.957 121.317 120.570 -0.350 0.000 2.769 379 I HA 0.531 4.702 4.170 0.002 0.000 0.298 379 I C -1.473 174.387 176.117 -0.428 0.000 1.128 379 I CA -0.410 60.756 61.300 -0.222 0.000 1.031 379 I CB 1.537 39.390 38.000 -0.246 0.000 1.235 379 I HN 0.697 nan 8.210 nan 0.000 0.423 380 H N 3.647 122.746 119.070 0.049 0.000 2.834 380 H HA 0.407 4.964 4.556 0.002 0.000 0.369 380 H C -0.889 174.459 175.328 0.034 0.000 1.174 380 H CA -1.070 55.008 56.048 0.049 0.000 1.165 380 H CB 2.036 31.864 29.762 0.109 0.000 1.820 380 H HN 0.402 nan 8.280 nan 0.000 0.558 381 S N 0.957 116.748 115.700 0.152 0.000 2.439 381 S HA 0.201 4.673 4.470 0.002 0.000 0.282 381 S C 0.851 175.505 174.600 0.089 0.000 1.170 381 S CA -0.688 57.562 58.200 0.084 0.000 1.054 381 S CB 0.798 64.029 63.200 0.052 0.000 0.956 381 S HN 0.699 nan 8.310 nan 0.000 0.490 382 A N 3.343 126.205 122.820 0.071 0.000 2.879 382 A HA 0.172 4.494 4.320 0.002 0.000 0.246 382 A C 1.469 179.068 177.584 0.024 0.000 1.921 382 A CA 0.702 52.768 52.037 0.048 0.000 1.626 382 A CB -1.265 17.759 19.000 0.040 0.000 0.790 382 A HN 0.973 nan 8.150 nan 0.000 0.625 383 T N -4.630 109.939 114.554 0.025 0.000 3.270 383 T HA 0.187 4.539 4.350 0.002 0.000 0.279 383 T C 0.697 175.402 174.700 0.008 0.000 0.857 383 T CA 0.588 62.694 62.100 0.010 0.000 0.849 383 T CB -0.788 68.088 68.868 0.013 0.000 1.241 383 T HN 0.848 nan 8.240 nan 0.000 0.663 384 S N 1.084 116.798 115.700 0.024 0.000 2.690 384 S HA 0.875 5.346 4.470 0.002 0.000 0.285 384 S C -0.100 174.490 174.600 -0.016 0.000 1.135 384 S CA -0.363 57.853 58.200 0.026 0.000 1.020 384 S CB 1.272 64.518 63.200 0.077 0.000 1.159 384 S HN 0.992 nan 8.310 nan 0.000 0.534 385 L N -0.590 120.626 121.223 -0.011 0.000 5.330 385 L HA -0.090 4.251 4.340 0.002 0.000 0.293 385 L C -1.130 175.709 176.870 -0.052 0.000 1.050 385 L CA 0.666 55.474 54.840 -0.053 0.000 1.195 385 L CB -1.012 40.948 42.059 -0.166 0.000 1.928 385 L HN 0.949 nan 8.230 nan 0.000 0.808 386 D N -0.525 119.832 120.400 -0.071 0.000 2.329 386 D HA 0.455 5.097 4.640 0.002 0.000 0.246 386 D C 0.906 177.151 176.300 -0.092 0.000 1.111 386 D CA 0.515 54.481 54.000 -0.055 0.000 0.941 386 D CB 1.405 42.189 40.800 -0.027 0.000 1.169 386 D HN 0.658 nan 8.370 nan 0.000 0.441 387 S N 1.104 116.758 115.700 -0.077 0.000 2.425 387 S HA -0.131 4.340 4.470 0.002 0.000 0.225 387 S C 1.534 176.055 174.600 -0.132 0.000 1.024 387 S CA 0.177 58.322 58.200 -0.093 0.000 0.951 387 S CB -0.059 63.100 63.200 -0.067 0.000 0.796 387 S HN 0.528 nan 8.310 nan 0.000 0.498 388 R N 1.507 121.931 120.500 -0.127 0.000 2.328 388 R HA 0.085 4.427 4.340 0.002 0.000 0.207 388 R C 1.470 177.581 176.300 -0.316 0.000 1.056 388 R CA 0.830 56.821 56.100 -0.182 0.000 1.016 388 R CB -1.154 29.077 30.300 -0.115 0.000 0.872 388 R HN 0.452 nan 8.270 nan 0.000 0.471 389 V N 1.527 121.284 119.914 -0.262 0.000 2.278 389 V HA -0.175 3.946 4.120 0.002 0.000 0.238 389 V C 2.604 178.479 176.094 -0.364 0.000 1.039 389 V CA 1.809 63.909 62.300 -0.334 0.000 1.017 389 V CB -0.760 30.852 31.823 -0.352 0.000 0.657 389 V HN 0.278 nan 8.190 nan 0.000 0.462 390 Q N 0.062 119.705 119.800 -0.261 0.000 2.364 390 Q HA -0.257 4.085 4.340 0.002 0.000 0.207 390 Q C 2.278 178.164 176.000 -0.191 0.000 0.970 390 Q CA 1.590 57.280 55.803 -0.189 0.000 0.888 390 Q CB -0.053 28.609 28.738 -0.126 0.000 0.951 390 Q HN 0.840 nan 8.270 nan 0.000 0.469 391 Q N -0.907 118.757 119.800 -0.227 0.000 2.079 391 Q HA -0.127 4.214 4.340 0.002 0.000 0.200 391 Q C 1.797 177.632 176.000 -0.276 0.000 0.974 391 Q CA 1.436 57.113 55.803 -0.209 0.000 0.840 391 Q CB -0.353 28.266 28.738 -0.197 0.000 0.898 391 Q HN 0.318 nan 8.270 nan 0.000 0.430 392 A N 0.993 123.540 122.820 -0.455 0.000 2.066 392 A HA 0.061 4.382 4.320 0.002 0.000 0.218 392 A C 1.779 179.128 177.584 -0.391 0.000 1.157 392 A CA 0.631 52.290 52.037 -0.630 0.000 0.670 392 A CB -0.225 17.908 19.000 -1.446 0.000 0.804 392 A HN 0.432 nan 8.150 nan 0.000 0.453 393 L N -1.070 120.001 121.223 -0.253 0.000 2.741 393 L HA 0.206 4.548 4.340 0.002 0.000 0.237 393 L C 0.403 177.234 176.870 -0.066 0.000 1.178 393 L CA -0.119 54.669 54.840 -0.087 0.000 0.973 393 L CB 0.101 42.143 42.059 -0.028 0.000 1.255 393 L HN 0.185 nan 8.230 nan 0.000 0.498 394 D N -0.640 119.701 120.400 -0.098 0.000 2.971 394 D HA 0.113 4.755 4.640 0.002 0.000 0.221 394 D C 1.238 177.498 176.300 -0.067 0.000 1.406 394 D CA 0.553 54.514 54.000 -0.066 0.000 1.328 394 D CB -0.292 40.466 40.800 -0.070 0.000 1.369 394 D HN 0.082 nan 8.370 nan 0.000 0.364 395 G N 0.000 108.745 108.800 -0.092 0.000 5.446 395 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 395 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 395 G CA 0.000 45.051 45.100 -0.081 0.000 0.502 395 G HN 0.000 nan 8.290 nan 0.000 0.925