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 3dva_1_F DATA FIRST_RESID 1 DATA SEQUENCE AQMTMVQAIT DALRIELKND PNVLIFGEDV GVNGGVFRAT EGLQAEFGED DATA SEQUENCE RVFDTPLAES GIGGLAIGLA LQGFRPVPEI QFFGFVYEVM DSICGQMARI DATA SEQUENCE RYRTGGRYHM PITIRSPFGG GVHTPELHSD SLEGLVAQQP GLKVVIPSTP DATA SEQUENCE YDAKGLLISA IRDNDPVIFL EHLKLYRSFR QEVPEGEYTI PIGKADIKRE DATA SEQUENCE GKDITIIAYG AMVHESLKAA AELEKEGISA EVVDLRTVQP LDIETIIGSV DATA SEQUENCE EKTGRAIVVQ EAQRQAGIAA NVVAEINERA ILSLEAPVLR VAAPDTVYPF DATA SEQUENCE AQAESVWLPN FKDVIETAKK VMNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 Q N 1.324 121.137 119.800 0.020 0.000 2.244 2 Q HA 0.448 4.789 4.340 0.002 0.000 0.276 2 Q C -0.700 175.299 176.000 -0.001 0.000 1.122 2 Q CA 1.108 56.916 55.803 0.009 0.000 0.920 2 Q CB -0.057 28.687 28.738 0.010 0.000 1.186 2 Q HN 0.585 nan 8.270 nan 0.000 0.393 3 M N 0.972 120.561 119.600 -0.018 0.000 2.572 3 M HA 0.333 4.814 4.480 0.002 0.000 0.299 3 M C 0.352 176.599 176.300 -0.088 0.000 1.205 3 M CA -0.880 54.403 55.300 -0.028 0.000 0.876 3 M CB 2.245 34.846 32.600 0.002 0.000 1.728 3 M HN 0.466 nan 8.290 nan 0.000 0.458 4 T N -1.842 112.667 114.554 -0.075 0.000 2.788 4 T HA 0.308 4.659 4.350 0.002 0.000 0.280 4 T C 0.891 175.542 174.700 -0.082 0.000 0.984 4 T CA -0.687 61.346 62.100 -0.112 0.000 0.972 4 T CB 1.058 69.902 68.868 -0.040 0.000 1.039 4 T HN 0.864 nan 8.240 nan 0.000 0.530 5 M N 0.321 119.878 119.600 -0.072 0.000 2.175 5 M HA -0.035 4.447 4.480 0.002 0.000 0.264 5 M C 2.115 178.481 176.300 0.109 0.000 1.063 5 M CA 1.372 56.679 55.300 0.012 0.000 1.119 5 M CB -0.392 32.222 32.600 0.024 0.000 1.377 5 M HN 0.601 nan 8.290 nan 0.000 0.415 6 V N 0.449 120.458 119.914 0.159 0.000 2.626 6 V HA -0.264 3.858 4.120 0.002 0.000 0.252 6 V C 1.894 178.006 176.094 0.030 0.000 1.067 6 V CA 1.863 64.232 62.300 0.115 0.000 1.081 6 V CB -0.394 31.387 31.823 -0.070 0.000 0.686 6 V HN 0.610 nan 8.190 nan 0.000 0.468 7 Q N -0.220 119.591 119.800 0.017 0.000 2.083 7 Q HA -0.090 4.251 4.340 0.002 0.000 0.198 7 Q C 2.417 178.424 176.000 0.011 0.000 0.969 7 Q CA 1.638 57.445 55.803 0.006 0.000 0.838 7 Q CB -0.389 28.350 28.738 0.001 0.000 0.900 7 Q HN 0.727 nan 8.270 nan 0.000 0.436 8 A N 1.225 124.056 122.820 0.018 0.000 1.940 8 A HA -0.190 4.131 4.320 0.002 0.000 0.219 8 A C 2.004 179.584 177.584 -0.008 0.000 1.176 8 A CA 1.146 53.193 52.037 0.017 0.000 0.631 8 A CB -0.528 18.492 19.000 0.034 0.000 0.814 8 A HN 0.239 nan 8.150 nan 0.000 0.446 9 I N 0.141 120.722 120.570 0.019 0.000 2.099 9 I HA -0.203 3.969 4.170 0.002 0.000 0.239 9 I C 2.558 178.647 176.117 -0.046 0.000 1.066 9 I CA 2.198 63.494 61.300 -0.006 0.000 1.324 9 I CB -2.085 35.961 38.000 0.076 0.000 1.037 9 I HN 0.259 nan 8.210 nan 0.000 0.401 10 T N 0.428 114.969 114.554 -0.021 0.000 2.759 10 T HA -0.226 4.125 4.350 0.002 0.000 0.269 10 T C 1.649 176.337 174.700 -0.020 0.000 1.042 10 T CA 1.863 63.950 62.100 -0.022 0.000 1.140 10 T CB -0.353 68.510 68.868 -0.008 0.000 0.864 10 T HN 0.290 nan 8.240 nan 0.000 0.455 11 D N 1.078 121.467 120.400 -0.017 0.000 2.117 11 D HA -0.004 4.637 4.640 0.002 0.000 0.197 11 D C 2.251 178.521 176.300 -0.050 0.000 0.987 11 D CA 1.200 55.193 54.000 -0.012 0.000 0.829 11 D CB -0.373 40.428 40.800 0.001 0.000 0.961 11 D HN 0.361 nan 8.370 nan 0.000 0.460 12 A N 0.135 122.897 122.820 -0.097 0.000 1.930 12 A HA -0.068 4.253 4.320 0.002 0.000 0.217 12 A C 2.474 179.964 177.584 -0.156 0.000 1.175 12 A CA 0.941 52.882 52.037 -0.160 0.000 0.627 12 A CB -0.730 18.134 19.000 -0.226 0.000 0.815 12 A HN 0.352 nan 8.150 nan 0.000 0.443 13 L N -1.252 119.887 121.223 -0.141 0.000 2.141 13 L HA -0.128 4.213 4.340 0.002 0.000 0.209 13 L C 2.767 179.548 176.870 -0.150 0.000 1.094 13 L CA 1.479 56.228 54.840 -0.152 0.000 0.763 13 L CB -0.443 41.539 42.059 -0.128 0.000 0.908 13 L HN 0.441 nan 8.230 nan 0.000 0.437 14 R N 0.487 120.947 120.500 -0.067 0.000 2.066 14 R HA -0.144 4.197 4.340 0.002 0.000 0.232 14 R C 2.322 178.609 176.300 -0.022 0.000 1.131 14 R CA 1.215 57.326 56.100 0.017 0.000 0.955 14 R CB 0.014 30.392 30.300 0.129 0.000 0.851 14 R HN 0.185 nan 8.270 nan 0.000 0.432 15 I N 1.573 122.121 120.570 -0.036 0.000 2.208 15 I HA -0.238 3.933 4.170 0.002 0.000 0.245 15 I C 2.047 178.116 176.117 -0.081 0.000 1.097 15 I CA 1.465 62.742 61.300 -0.037 0.000 1.363 15 I CB -1.015 36.950 38.000 -0.058 0.000 1.051 15 I HN 0.248 nan 8.210 nan 0.000 0.413 16 E N 0.546 120.665 120.200 -0.134 0.000 2.152 16 E HA -0.075 4.277 4.350 0.002 0.000 0.192 16 E C 2.425 178.907 176.600 -0.196 0.000 0.983 16 E CA 0.609 56.922 56.400 -0.145 0.000 0.818 16 E CB -0.229 29.380 29.700 -0.153 0.000 0.758 16 E HN 0.467 nan 8.360 nan 0.000 0.467 17 L N 0.581 121.594 121.223 -0.350 0.000 2.191 17 L HA -0.145 4.196 4.340 0.002 0.000 0.212 17 L C 2.554 179.144 176.870 -0.466 0.000 1.103 17 L CA 1.112 55.574 54.840 -0.629 0.000 0.769 17 L CB -0.132 41.080 42.059 -1.412 0.000 0.908 17 L HN 0.045 nan 8.230 nan 0.000 0.438 18 K N -0.459 119.829 120.400 -0.186 0.000 2.168 18 K HA -0.025 4.296 4.320 0.002 0.000 0.201 18 K C 1.799 178.425 176.600 0.043 0.000 1.049 18 K CA 0.472 56.816 56.287 0.095 0.000 0.974 18 K CB 0.256 32.896 32.500 0.233 0.000 0.792 18 K HN 0.175 nan 8.250 nan 0.000 0.463 19 N N 1.233 119.933 118.700 0.000 0.000 2.331 19 N HA -0.115 4.627 4.740 0.002 0.000 0.180 19 N C -0.274 175.232 175.510 -0.007 0.000 1.019 19 N CA 0.965 54.015 53.050 0.000 0.000 0.881 19 N CB 0.043 38.523 38.487 -0.012 0.000 0.972 19 N HN 0.205 nan 8.380 nan 0.000 0.435 20 D N -0.269 120.116 120.400 -0.025 0.000 2.469 20 D HA 0.202 4.843 4.640 0.002 0.000 0.251 20 D C -2.057 174.239 176.300 -0.006 0.000 1.173 20 D CA -2.142 51.849 54.000 -0.015 0.000 0.882 20 D CB 1.912 42.698 40.800 -0.022 0.000 1.129 20 D HN -0.065 nan 8.370 nan 0.000 0.549 21 P HA -0.053 nan 4.420 nan 0.000 0.228 21 P C 0.584 177.936 177.300 0.085 0.000 1.151 21 P CA 0.456 63.585 63.100 0.048 0.000 0.770 21 P CB 0.554 32.281 31.700 0.045 0.000 0.786 22 N N -0.442 118.300 118.700 0.070 0.000 2.422 22 N HA 0.018 4.759 4.740 0.002 0.000 0.181 22 N C 0.392 176.029 175.510 0.211 0.000 1.080 22 N CA 0.170 53.306 53.050 0.143 0.000 0.893 22 N CB 0.007 38.514 38.487 0.033 0.000 0.973 22 N HN 0.046 nan 8.380 nan 0.000 0.456 23 V N 2.385 122.356 119.914 0.094 0.000 2.585 23 V HA 0.085 4.206 4.120 0.002 0.000 0.296 23 V C 0.358 176.496 176.094 0.074 0.000 1.035 23 V CA 0.281 62.611 62.300 0.049 0.000 1.084 23 V CB 0.566 32.355 31.823 -0.058 0.000 0.953 23 V HN 0.046 nan 8.190 nan 0.000 0.483 24 L N 5.783 127.062 121.223 0.093 0.000 2.401 24 L HA 0.630 4.971 4.340 0.002 0.000 0.266 24 L C -0.969 175.915 176.870 0.023 0.000 0.991 24 L CA -0.669 54.251 54.840 0.133 0.000 0.818 24 L CB 2.355 44.579 42.059 0.275 0.000 1.321 24 L HN 0.366 nan 8.230 nan 0.000 0.413 25 I N 3.365 123.906 120.570 -0.048 0.000 2.418 25 I HA 0.499 4.670 4.170 0.002 0.000 0.287 25 I C -0.743 175.177 176.117 -0.328 0.000 1.008 25 I CA -0.380 60.788 61.300 -0.220 0.000 1.104 25 I CB 1.247 39.147 38.000 -0.166 0.000 1.264 25 I HN 0.421 nan 8.210 nan 0.000 0.438 26 F N 3.000 122.654 119.950 -0.492 0.000 2.645 26 F HA 0.975 5.503 4.527 0.002 0.000 0.310 26 F C -0.023 175.589 175.800 -0.313 0.000 1.102 26 F CA -0.800 56.798 58.000 -0.669 0.000 0.952 26 F CB 1.933 40.174 39.000 -1.264 0.000 1.326 26 F HN 0.686 nan 8.300 nan 0.000 0.456 27 G N 0.678 109.449 108.800 -0.049 0.000 2.333 27 G HA2 0.315 4.276 3.960 0.002 0.000 0.288 27 G HA3 0.315 4.276 3.960 0.002 0.000 0.288 27 G C -2.175 172.740 174.900 0.025 0.000 1.286 27 G CA -1.114 43.980 45.100 -0.011 0.000 0.865 27 G HN 0.806 nan 8.290 nan 0.000 0.506 28 E N 1.426 121.644 120.200 0.030 0.000 2.180 28 E HA 0.394 4.745 4.350 0.002 0.000 0.283 28 E C -0.715 175.901 176.600 0.028 0.000 1.061 28 E CA -0.071 56.352 56.400 0.038 0.000 0.861 28 E CB 0.664 30.391 29.700 0.044 0.000 1.056 28 E HN 0.435 nan 8.360 nan 0.000 0.407 29 D N 1.685 122.102 120.400 0.028 0.000 2.870 29 D HA -0.159 4.482 4.640 0.002 0.000 0.228 29 D C 0.851 177.154 176.300 0.005 0.000 1.147 29 D CA 1.029 55.041 54.000 0.019 0.000 0.757 29 D CB -1.662 39.149 40.800 0.018 0.000 1.091 29 D HN 0.393 nan 8.370 nan 0.000 0.429 30 V N -3.419 116.494 119.914 -0.001 0.000 3.307 30 V HA 0.324 4.446 4.120 0.002 0.000 0.253 30 V C 2.001 178.093 176.094 -0.003 0.000 1.149 30 V CA 1.510 63.798 62.300 -0.019 0.000 1.112 30 V CB 0.316 32.103 31.823 -0.059 0.000 0.777 30 V HN 0.218 nan 8.190 nan 0.000 0.464 31 G N 1.224 110.037 108.800 0.021 0.000 2.587 31 G HA2 -0.001 3.960 3.960 0.002 0.000 0.197 31 G HA3 -0.001 3.960 3.960 0.002 0.000 0.197 31 G C 1.352 176.275 174.900 0.038 0.000 1.540 31 G CA 1.186 46.314 45.100 0.046 0.000 0.910 31 G HN 0.247 nan 8.290 nan 0.000 0.437 32 V N 1.608 121.546 119.914 0.040 0.000 2.278 32 V HA -0.260 3.862 4.120 0.002 0.000 0.251 32 V C 2.642 178.746 176.094 0.016 0.000 1.062 32 V CA 2.434 64.751 62.300 0.029 0.000 1.038 32 V CB -0.742 31.097 31.823 0.027 0.000 0.646 32 V HN 0.522 nan 8.190 nan 0.000 0.447 33 N N 0.061 118.768 118.700 0.011 0.000 2.331 33 N HA 0.006 4.747 4.740 0.002 0.000 0.180 33 N C 1.349 176.854 175.510 -0.007 0.000 1.019 33 N CA 1.258 54.308 53.050 -0.000 0.000 0.881 33 N CB 0.074 38.559 38.487 -0.004 0.000 0.972 33 N HN 0.598 nan 8.380 nan 0.000 0.435 34 G N -1.492 107.306 108.800 -0.003 0.000 2.143 34 G HA2 -0.026 3.935 3.960 0.002 0.000 0.248 34 G HA3 -0.026 3.935 3.960 0.002 0.000 0.248 34 G C 0.463 175.349 174.900 -0.022 0.000 0.991 34 G CA 0.508 45.603 45.100 -0.008 0.000 0.689 34 G HN 1.015 nan 8.290 nan 0.000 0.522 35 G N -2.741 106.043 108.800 -0.025 0.000 2.690 35 G HA2 0.181 4.142 3.960 0.002 0.000 0.686 35 G HA3 0.181 4.142 3.960 0.002 0.000 0.686 35 G C 0.926 175.783 174.900 -0.072 0.000 1.277 35 G CA 0.671 45.751 45.100 -0.033 0.000 0.799 35 G HN 1.791 nan 8.290 nan 0.000 0.613 36 V N -2.087 117.760 119.914 -0.111 0.000 3.141 36 V HA 0.294 4.415 4.120 0.002 0.000 0.265 36 V C 1.795 177.551 176.094 -0.565 0.000 1.126 36 V CA 2.242 64.367 62.300 -0.291 0.000 1.141 36 V CB -0.663 30.978 31.823 -0.304 0.000 0.743 36 V HN 0.849 nan 8.190 nan 0.000 0.492 37 F N 0.082 119.949 119.950 -0.140 0.000 2.729 37 F HA 0.563 5.091 4.527 0.001 0.000 0.315 37 F C 1.138 176.783 175.800 -0.260 0.000 1.102 37 F CA -0.728 57.123 58.000 -0.249 0.000 1.204 37 F CB 0.483 39.167 39.000 -0.525 0.000 1.052 37 F HN -0.042 nan 8.300 nan 0.000 0.551 38 R N -0.497 119.972 120.500 -0.051 0.000 3.776 38 R HA -0.210 4.131 4.340 0.002 0.000 0.312 38 R C 1.181 177.444 176.300 -0.061 0.000 1.181 38 R CA 0.677 56.745 56.100 -0.053 0.000 0.836 38 R CB -2.443 27.830 30.300 -0.045 0.000 1.324 38 R HN 0.363 nan 8.270 nan 0.000 0.501 39 A N 0.487 123.262 122.820 -0.075 0.000 2.067 39 A HA -0.065 4.256 4.320 0.002 0.000 0.219 39 A C 1.667 179.228 177.584 -0.039 0.000 1.158 39 A CA 1.790 53.783 52.037 -0.072 0.000 0.661 39 A CB -0.113 18.849 19.000 -0.063 0.000 0.801 39 A HN 0.520 nan 8.150 nan 0.000 0.452 40 T N -2.464 112.072 114.554 -0.031 0.000 3.331 40 T HA 0.321 4.673 4.350 0.002 0.000 0.282 40 T C -0.062 174.638 174.700 -0.000 0.000 1.010 40 T CA -0.300 61.789 62.100 -0.019 0.000 0.928 40 T CB -0.132 68.717 68.868 -0.031 0.000 1.154 40 T HN 0.437 nan 8.240 nan 0.000 0.516 41 E N 0.809 121.007 120.200 -0.004 0.000 2.316 41 E HA 0.425 4.776 4.350 0.002 0.000 0.275 41 E C 1.316 177.928 176.600 0.020 0.000 1.029 41 E CA 0.710 57.112 56.400 0.003 0.000 0.871 41 E CB -0.025 29.670 29.700 -0.008 0.000 1.022 41 E HN 0.568 nan 8.360 nan 0.000 0.418 42 G N 4.053 112.868 108.800 0.025 0.000 2.184 42 G HA2 -0.302 3.659 3.960 0.002 0.000 0.264 42 G HA3 -0.302 3.659 3.960 0.002 0.000 0.264 42 G C 0.797 175.736 174.900 0.064 0.000 0.975 42 G CA 0.512 45.629 45.100 0.029 0.000 0.642 42 G HN 0.564 nan 8.290 nan 0.000 0.536 43 L N -0.284 120.998 121.223 0.098 0.000 2.109 43 L HA -0.006 4.335 4.340 0.002 0.000 0.207 43 L C 2.803 179.815 176.870 0.237 0.000 1.086 43 L CA 1.911 56.872 54.840 0.202 0.000 0.760 43 L CB -0.431 41.709 42.059 0.135 0.000 0.910 43 L HN 0.472 nan 8.230 nan 0.000 0.437 44 Q N 0.176 120.058 119.800 0.136 0.000 2.172 44 Q HA -0.148 4.193 4.340 0.002 0.000 0.200 44 Q C 2.278 178.333 176.000 0.090 0.000 0.964 44 Q CA 1.313 57.194 55.803 0.130 0.000 0.855 44 Q CB 0.061 28.856 28.738 0.095 0.000 0.918 44 Q HN 0.491 nan 8.270 nan 0.000 0.444 45 A N 0.795 123.643 122.820 0.048 0.000 1.933 45 A HA -0.220 4.101 4.320 0.002 0.000 0.218 45 A C 1.822 179.375 177.584 -0.051 0.000 1.175 45 A CA 1.653 53.691 52.037 0.003 0.000 0.628 45 A CB -0.446 18.550 19.000 -0.007 0.000 0.814 45 A HN 0.573 nan 8.150 nan 0.000 0.444 46 E N -1.918 118.219 120.200 -0.104 0.000 2.190 46 E HA -0.004 4.347 4.350 0.002 0.000 0.191 46 E C 0.859 177.146 176.600 -0.522 0.000 0.978 46 E CA 0.630 56.812 56.400 -0.363 0.000 0.839 46 E CB 0.013 29.383 29.700 -0.551 0.000 0.787 46 E HN 0.614 nan 8.360 nan 0.000 0.473 47 F N -0.094 119.871 119.950 0.025 0.000 2.706 47 F HA 0.377 4.906 4.527 0.003 0.000 0.308 47 F C 0.784 176.611 175.800 0.045 0.000 1.095 47 F CA 0.407 58.428 58.000 0.035 0.000 1.244 47 F CB 1.401 40.424 39.000 0.038 0.000 1.063 47 F HN 0.092 nan 8.300 nan 0.000 0.582 48 G N 1.067 109.966 108.800 0.164 0.000 2.712 48 G HA2 -0.246 3.715 3.960 0.002 0.000 0.686 48 G HA3 -0.246 3.715 3.960 0.002 0.000 0.686 48 G C 0.391 175.379 174.900 0.147 0.000 1.321 48 G CA -0.146 45.028 45.100 0.122 0.000 0.813 48 G HN 0.303 nan 8.290 nan 0.000 0.599 49 E N -0.105 120.164 120.200 0.113 0.000 2.338 49 E HA -0.144 4.207 4.350 0.002 0.000 0.197 49 E C 2.062 178.755 176.600 0.154 0.000 1.007 49 E CA 1.406 57.889 56.400 0.138 0.000 0.849 49 E CB -0.107 29.645 29.700 0.086 0.000 0.774 49 E HN 0.612 nan 8.360 nan 0.000 0.506 50 D N 0.184 120.644 120.400 0.099 0.000 2.219 50 D HA -0.192 4.449 4.640 0.002 0.000 0.205 50 D C 1.569 177.960 176.300 0.152 0.000 0.970 50 D CA 0.788 54.816 54.000 0.047 0.000 0.851 50 D CB -0.177 40.647 40.800 0.040 0.000 0.943 50 D HN 0.260 nan 8.370 nan 0.000 0.488 51 R N -0.172 120.472 120.500 0.240 0.000 2.316 51 R HA 0.249 4.591 4.340 0.002 0.000 0.201 51 R C -0.017 176.441 176.300 0.264 0.000 0.888 51 R CA 0.044 56.296 56.100 0.254 0.000 1.041 51 R CB 1.636 32.035 30.300 0.165 0.000 1.115 51 R HN -0.020 nan 8.270 nan 0.000 0.559 52 V N 3.118 123.190 119.914 0.264 0.000 2.380 52 V HA 0.390 4.511 4.120 0.002 0.000 0.286 52 V C -0.955 175.270 176.094 0.219 0.000 1.015 52 V CA -0.805 61.576 62.300 0.134 0.000 0.834 52 V CB 0.813 32.699 31.823 0.106 0.000 1.009 52 V HN 0.131 nan 8.190 nan 0.000 0.428 53 F N 0.972 120.976 119.950 0.090 0.000 2.643 53 F HA 0.827 5.355 4.527 0.002 0.000 0.314 53 F C -0.655 175.197 175.800 0.088 0.000 1.096 53 F CA -1.295 56.744 58.000 0.065 0.000 0.953 53 F CB 1.245 40.258 39.000 0.021 0.000 1.345 53 F HN 0.225 nan 8.300 nan 0.000 0.468 54 D N 0.949 121.500 120.400 0.252 0.000 2.225 54 D HA 0.463 5.105 4.640 0.002 0.000 0.249 54 D C -0.046 176.389 176.300 0.226 0.000 1.052 54 D CA 0.027 54.122 54.000 0.158 0.000 0.909 54 D CB 1.965 42.828 40.800 0.106 0.000 1.186 54 D HN 0.822 nan 8.370 nan 0.000 0.431 55 T N -1.711 112.941 114.554 0.163 0.000 2.940 55 T HA 0.733 5.084 4.350 0.002 0.000 0.288 55 T C -2.453 172.301 174.700 0.091 0.000 1.045 55 T CA -1.797 60.397 62.100 0.157 0.000 1.018 55 T CB 1.175 70.148 68.868 0.176 0.000 1.151 55 T HN -0.028 nan 8.240 nan 0.000 0.529 56 P HA 0.240 nan 4.420 nan 0.000 0.271 56 P C -0.637 176.684 177.300 0.035 0.000 1.244 56 P CA -0.738 62.386 63.100 0.040 0.000 0.793 56 P CB 0.310 32.026 31.700 0.027 0.000 0.984 57 L N 0.848 122.081 121.223 0.016 0.000 2.401 57 L HA 0.500 4.841 4.340 0.002 0.000 0.283 57 L C -0.660 176.206 176.870 -0.007 0.000 1.151 57 L CA 0.069 54.909 54.840 -0.000 0.000 0.942 57 L CB -1.084 40.964 42.059 -0.018 0.000 1.283 57 L HN 0.425 nan 8.230 nan 0.000 0.442 58 A N 3.067 125.891 122.820 0.007 0.000 2.495 58 A HA 0.310 4.631 4.320 0.002 0.000 0.297 58 A C 0.220 177.822 177.584 0.029 0.000 1.036 58 A CA -0.604 51.438 52.037 0.008 0.000 0.982 58 A CB 0.719 19.726 19.000 0.012 0.000 1.476 58 A HN 0.650 nan 8.150 nan 0.000 0.393 59 E N 0.695 120.910 120.200 0.025 0.000 2.077 59 E HA -0.128 4.223 4.350 0.002 0.000 0.193 59 E C 2.077 178.707 176.600 0.050 0.000 0.989 59 E CA 1.844 58.272 56.400 0.047 0.000 0.800 59 E CB -0.004 29.728 29.700 0.052 0.000 0.746 59 E HN 0.652 nan 8.360 nan 0.000 0.452 60 S N -0.485 115.238 115.700 0.038 0.000 2.370 60 S HA -0.130 4.342 4.470 0.002 0.000 0.226 60 S C 2.066 176.693 174.600 0.045 0.000 1.033 60 S CA 1.438 59.660 58.200 0.037 0.000 1.011 60 S CB -0.636 62.581 63.200 0.027 0.000 0.852 60 S HN 0.426 nan 8.310 nan 0.000 0.457 61 G N 1.207 110.034 108.800 0.044 0.000 2.408 61 G HA2 -0.085 3.876 3.960 0.002 0.000 0.217 61 G HA3 -0.085 3.876 3.960 0.002 0.000 0.217 61 G C 1.378 176.326 174.900 0.080 0.000 1.150 61 G CA 0.803 45.931 45.100 0.047 0.000 0.776 61 G HN 0.579 nan 8.290 nan 0.000 0.542 62 I N 1.233 121.870 120.570 0.112 0.000 2.315 62 I HA -0.068 4.103 4.170 0.002 0.000 0.248 62 I C 3.047 179.295 176.117 0.219 0.000 1.117 62 I CA 0.918 62.341 61.300 0.206 0.000 1.404 62 I CB -0.433 37.678 38.000 0.186 0.000 1.071 62 I HN 0.236 nan 8.210 nan 0.000 0.419 63 G N 0.683 109.559 108.800 0.127 0.000 2.421 63 G HA2 -0.177 3.784 3.960 0.002 0.000 0.216 63 G HA3 -0.177 3.784 3.960 0.002 0.000 0.216 63 G C 1.727 176.688 174.900 0.100 0.000 1.171 63 G CA 0.819 45.981 45.100 0.103 0.000 0.775 63 G HN 0.486 nan 8.290 nan 0.000 0.543 64 G N 0.549 109.394 108.800 0.075 0.000 2.408 64 G HA2 -0.089 3.872 3.960 0.002 0.000 0.217 64 G HA3 -0.089 3.872 3.960 0.002 0.000 0.217 64 G C 1.733 176.663 174.900 0.050 0.000 1.150 64 G CA 0.893 46.023 45.100 0.050 0.000 0.776 64 G HN 0.370 nan 8.290 nan 0.000 0.542 65 L N 1.275 122.537 121.223 0.065 0.000 2.017 65 L HA 0.110 4.451 4.340 0.002 0.000 0.208 65 L C 3.131 180.032 176.870 0.053 0.000 1.073 65 L CA 2.095 56.938 54.840 0.006 0.000 0.745 65 L CB -0.616 41.411 42.059 -0.053 0.000 0.894 65 L HN 0.236 nan 8.230 nan 0.000 0.432 66 A N -0.321 122.647 122.820 0.246 0.000 1.877 66 A HA -0.211 4.110 4.320 0.002 0.000 0.216 66 A C 2.262 179.942 177.584 0.160 0.000 1.186 66 A CA 2.156 54.395 52.037 0.337 0.000 0.620 66 A CB -0.906 18.283 19.000 0.315 0.000 0.822 66 A HN 0.488 nan 8.150 nan 0.000 0.443 67 I N -0.316 120.316 120.570 0.102 0.000 2.127 67 I HA -0.248 3.923 4.170 0.002 0.000 0.241 67 I C 2.760 178.896 176.117 0.032 0.000 1.075 67 I CA 1.286 62.618 61.300 0.053 0.000 1.334 67 I CB -0.828 37.190 38.000 0.030 0.000 1.040 67 I HN 0.409 nan 8.210 nan 0.000 0.405 68 G N 1.108 109.922 108.800 0.023 0.000 2.446 68 G HA2 -0.220 3.742 3.960 0.002 0.000 0.217 68 G HA3 -0.220 3.742 3.960 0.002 0.000 0.217 68 G C 1.717 176.642 174.900 0.043 0.000 1.168 68 G CA 0.677 45.781 45.100 0.007 0.000 0.771 68 G HN 0.275 nan 8.290 nan 0.000 0.551 69 L N 0.658 121.913 121.223 0.054 0.000 2.046 69 L HA -0.045 4.296 4.340 0.002 0.000 0.208 69 L C 3.421 180.438 176.870 0.246 0.000 1.077 69 L CA 0.952 55.870 54.840 0.129 0.000 0.747 69 L CB -0.409 41.655 42.059 0.009 0.000 0.896 69 L HN 0.310 nan 8.230 nan 0.000 0.432 70 A N 0.107 123.018 122.820 0.151 0.000 1.940 70 A HA -0.169 4.152 4.320 0.002 0.000 0.219 70 A C 2.215 179.824 177.584 0.042 0.000 1.176 70 A CA 1.394 53.486 52.037 0.091 0.000 0.631 70 A CB -0.698 18.326 19.000 0.040 0.000 0.814 70 A HN 0.394 nan 8.150 nan 0.000 0.446 71 L N -0.842 120.410 121.223 0.049 0.000 2.275 71 L HA -0.117 4.224 4.340 0.002 0.000 0.215 71 L C 1.599 178.527 176.870 0.096 0.000 1.119 71 L CA 0.653 55.523 54.840 0.050 0.000 0.790 71 L CB -0.218 41.818 42.059 -0.039 0.000 0.919 71 L HN 0.369 nan 8.230 nan 0.000 0.443 72 Q N -0.137 119.738 119.800 0.126 0.000 2.211 72 Q HA 0.194 4.535 4.340 0.002 0.000 0.231 72 Q C 1.274 177.242 176.000 -0.054 0.000 0.865 72 Q CA 0.583 56.454 55.803 0.113 0.000 0.997 72 Q CB 0.846 29.729 28.738 0.242 0.000 1.101 72 Q HN 0.484 nan 8.270 nan 0.000 0.468 73 G N 0.452 109.220 108.800 -0.054 0.000 2.179 73 G HA2 -0.290 3.671 3.960 0.002 0.000 0.260 73 G HA3 -0.290 3.671 3.960 0.002 0.000 0.260 73 G C 0.031 174.802 174.900 -0.215 0.000 0.977 73 G CA -0.055 44.950 45.100 -0.159 0.000 0.641 73 G HN 0.316 nan 8.290 nan 0.000 0.533 74 F N -0.219 119.744 119.950 0.022 0.000 2.375 74 F HA 0.649 5.177 4.527 0.002 0.000 0.313 74 F C 1.369 177.193 175.800 0.039 0.000 1.176 74 F CA -0.248 57.775 58.000 0.039 0.000 1.142 74 F CB 0.712 39.747 39.000 0.060 0.000 1.275 74 F HN -0.014 nan 8.300 nan 0.000 0.544 75 R N 2.046 122.708 120.500 0.270 0.000 2.564 75 R HA 0.372 4.713 4.340 0.002 0.000 0.282 75 R C -2.916 173.470 176.300 0.142 0.000 1.573 75 R CA -1.866 54.324 56.100 0.150 0.000 1.588 75 R CB 0.378 30.731 30.300 0.089 0.000 1.154 75 R HN 0.181 nan 8.270 nan 0.000 0.606 76 P HA 0.040 nan 4.420 nan 0.000 0.276 76 P C -0.766 176.517 177.300 -0.027 0.000 1.235 76 P CA -0.180 63.027 63.100 0.178 0.000 0.772 76 P CB 1.393 33.286 31.700 0.321 0.000 0.871 77 V N 5.891 125.700 119.914 -0.174 0.000 2.260 77 V HA 0.257 4.378 4.120 0.002 0.000 0.263 77 V C -2.181 173.617 176.094 -0.495 0.000 1.036 77 V CA -1.781 60.364 62.300 -0.258 0.000 0.874 77 V CB 0.819 32.523 31.823 -0.197 0.000 1.116 77 V HN 0.494 nan 8.190 nan 0.000 0.454 78 P HA 0.344 nan 4.420 nan 0.000 0.276 78 P C -0.511 176.547 177.300 -0.404 0.000 1.252 78 P CA -0.307 62.263 63.100 -0.884 0.000 0.802 78 P CB 1.145 32.377 31.700 -0.781 0.000 1.035 79 E N 1.075 121.087 120.200 -0.313 0.000 2.224 79 E HA 0.423 4.775 4.350 0.002 0.000 0.265 79 E C -1.102 175.470 176.600 -0.047 0.000 0.878 79 E CA -0.618 55.700 56.400 -0.136 0.000 0.759 79 E CB 0.846 30.478 29.700 -0.114 0.000 1.164 79 E HN 0.308 nan 8.360 nan 0.000 0.414 80 I N 4.718 125.300 120.570 0.020 0.000 2.321 80 I HA 0.074 4.245 4.170 0.002 0.000 0.291 80 I C 1.486 177.657 176.117 0.090 0.000 0.998 80 I CA -0.250 61.106 61.300 0.093 0.000 1.227 80 I CB 1.578 39.657 38.000 0.131 0.000 1.368 80 I HN 0.734 nan 8.210 nan 0.000 0.466 81 Q N 4.756 124.644 119.800 0.146 0.000 2.152 81 Q HA -0.096 4.245 4.340 0.002 0.000 0.206 81 Q C -0.633 175.178 176.000 -0.315 0.000 0.985 81 Q CA 1.725 57.548 55.803 0.034 0.000 0.863 81 Q CB 0.272 29.159 28.738 0.249 0.000 0.904 81 Q HN 0.542 nan 8.270 nan 0.000 0.422 82 F N -2.325 117.621 119.950 -0.008 0.000 2.588 82 F HA 0.173 4.701 4.527 0.002 0.000 0.318 82 F C -0.282 175.264 175.800 -0.425 0.000 1.155 82 F CA -0.946 56.843 58.000 -0.351 0.000 0.967 82 F CB 1.017 39.501 39.000 -0.861 0.000 1.236 82 F HN -0.147 nan 8.300 nan 0.000 0.455 83 F N 1.856 121.691 119.950 -0.191 0.000 2.449 83 F HA 0.002 4.530 4.527 0.002 0.000 0.299 83 F C 1.973 177.562 175.800 -0.352 0.000 1.092 83 F CA 1.635 59.502 58.000 -0.222 0.000 1.446 83 F CB -0.359 38.537 39.000 -0.174 0.000 1.084 83 F HN 0.603 nan 8.300 nan 0.000 0.567 84 G N -0.956 107.556 108.800 -0.480 0.000 2.509 84 G HA2 -0.246 3.716 3.960 0.002 0.000 0.218 84 G HA3 -0.246 3.716 3.960 0.002 0.000 0.218 84 G C 1.022 175.647 174.900 -0.458 0.000 1.124 84 G CA 0.367 45.144 45.100 -0.538 0.000 0.776 84 G HN 0.330 nan 8.290 nan 0.000 0.547 85 F N 0.025 119.838 119.950 -0.228 0.000 2.692 85 F HA 0.304 4.832 4.527 0.002 0.000 0.303 85 F C 1.918 177.554 175.800 -0.274 0.000 1.114 85 F CA -1.380 56.518 58.000 -0.170 0.000 1.361 85 F CB -0.296 38.666 39.000 -0.064 0.000 1.063 85 F HN 0.020 nan 8.300 nan 0.000 0.550 86 V N -0.323 119.301 119.914 -0.483 0.000 2.759 86 V HA -0.281 3.841 4.120 0.002 0.000 0.256 86 V C 2.043 177.930 176.094 -0.344 0.000 1.080 86 V CA 1.846 63.792 62.300 -0.589 0.000 1.101 86 V CB -0.554 30.490 31.823 -1.298 0.000 0.698 86 V HN 0.304 nan 8.190 nan 0.000 0.477 87 Y N 0.804 121.019 120.300 -0.143 0.000 2.274 87 Y HA -0.137 4.414 4.550 0.002 0.000 0.290 87 Y C 2.408 178.284 175.900 -0.040 0.000 1.145 87 Y CA 1.630 59.682 58.100 -0.080 0.000 1.203 87 Y CB -0.636 37.794 38.460 -0.049 0.000 0.984 87 Y HN 0.355 nan 8.280 nan 0.000 0.533 88 E N -0.835 119.434 120.200 0.115 0.000 2.418 88 E HA -0.040 4.312 4.350 0.002 0.000 0.197 88 E C 1.083 177.707 176.600 0.040 0.000 1.026 88 E CA 0.545 56.988 56.400 0.070 0.000 0.862 88 E CB 0.142 29.875 29.700 0.056 0.000 0.799 88 E HN 0.199 nan 8.360 nan 0.000 0.518 89 V N 0.321 120.246 119.914 0.019 0.000 3.017 89 V HA 0.097 4.218 4.120 0.002 0.000 0.354 89 V C 0.676 176.773 176.094 0.005 0.000 1.389 89 V CA -0.042 62.267 62.300 0.015 0.000 1.163 89 V CB 0.072 31.905 31.823 0.018 0.000 1.178 89 V HN 0.148 nan 8.190 nan 0.000 0.547 90 M N -0.041 119.565 119.600 0.010 0.000 2.159 90 M HA -0.074 4.407 4.480 0.002 0.000 0.263 90 M C 1.728 178.040 176.300 0.021 0.000 1.063 90 M CA 2.040 57.347 55.300 0.012 0.000 1.110 90 M CB -0.835 31.788 32.600 0.038 0.000 1.374 90 M HN 0.587 nan 8.290 nan 0.000 0.411 91 D N 0.145 120.560 120.400 0.024 0.000 2.084 91 D HA -0.087 4.554 4.640 0.002 0.000 0.196 91 D C 1.827 178.142 176.300 0.025 0.000 0.985 91 D CA 1.583 55.597 54.000 0.023 0.000 0.826 91 D CB 0.194 41.007 40.800 0.021 0.000 0.978 91 D HN 0.161 nan 8.370 nan 0.000 0.456 92 S N -0.594 115.122 115.700 0.028 0.000 2.400 92 S HA -0.108 4.363 4.470 0.002 0.000 0.232 92 S C 2.025 176.647 174.600 0.036 0.000 1.025 92 S CA 0.717 58.937 58.200 0.033 0.000 0.993 92 S CB -0.165 63.058 63.200 0.040 0.000 0.808 92 S HN 0.344 nan 8.310 nan 0.000 0.478 93 I N 0.065 120.656 120.570 0.034 0.000 2.364 93 I HA -0.092 4.079 4.170 0.002 0.000 0.241 93 I C 2.008 178.145 176.117 0.033 0.000 1.082 93 I CA 0.816 62.139 61.300 0.038 0.000 1.401 93 I CB -0.265 37.760 38.000 0.042 0.000 1.126 93 I HN 0.332 nan 8.210 nan 0.000 0.429 94 C N 0.409 119.725 119.300 0.026 0.000 2.527 94 C HA 0.173 4.634 4.460 0.002 0.000 0.280 94 C C 2.528 177.527 174.990 0.015 0.000 1.353 94 C CA 0.510 59.539 59.018 0.019 0.000 1.749 94 C CB -1.025 26.725 27.740 0.017 0.000 2.088 94 C HN 0.640 nan 8.230 nan 0.000 0.508 95 G N -0.869 107.943 108.800 0.020 0.000 3.042 95 G HA2 0.131 4.092 3.960 0.002 0.000 0.212 95 G HA3 0.131 4.092 3.960 0.002 0.000 0.212 95 G C 1.444 176.360 174.900 0.028 0.000 1.166 95 G CA 0.404 45.516 45.100 0.020 0.000 0.767 95 G HN 0.444 nan 8.290 nan 0.000 0.546 96 Q N -0.493 119.326 119.800 0.030 0.000 2.164 96 Q HA 0.156 4.497 4.340 0.002 0.000 0.165 96 Q C 2.512 178.538 176.000 0.042 0.000 0.570 96 Q CA 0.475 56.298 55.803 0.034 0.000 0.759 96 Q CB -0.912 27.842 28.738 0.027 0.000 1.059 96 Q HN 0.490 nan 8.270 nan 0.000 0.464 97 M N 0.266 119.891 119.600 0.042 0.000 2.202 97 M HA 0.064 4.545 4.480 0.002 0.000 0.262 97 M C 1.850 178.185 176.300 0.058 0.000 1.063 97 M CA 2.239 57.569 55.300 0.050 0.000 1.097 97 M CB -0.474 32.156 32.600 0.049 0.000 1.382 97 M HN 0.099 nan 8.290 nan 0.000 0.413 98 A N 1.062 123.910 122.820 0.048 0.000 2.066 98 A HA -0.007 4.314 4.320 0.002 0.000 0.218 98 A C 2.131 179.747 177.584 0.052 0.000 1.157 98 A CA 1.066 53.128 52.037 0.042 0.000 0.670 98 A CB -0.420 18.592 19.000 0.021 0.000 0.804 98 A HN 0.693 nan 8.150 nan 0.000 0.453 99 R N -0.831 119.709 120.500 0.067 0.000 2.335 99 R HA 0.236 4.577 4.340 0.002 0.000 0.210 99 R C 1.334 177.739 176.300 0.175 0.000 0.892 99 R CA -0.039 56.128 56.100 0.111 0.000 1.048 99 R CB -0.024 30.332 30.300 0.092 0.000 1.067 99 R HN 0.334 nan 8.270 nan 0.000 0.524 100 I N 1.686 122.332 120.570 0.128 0.000 2.113 100 I HA -0.344 3.827 4.170 0.002 0.000 0.242 100 I C 2.550 178.769 176.117 0.170 0.000 1.064 100 I CA 1.703 63.080 61.300 0.128 0.000 1.320 100 I CB -0.865 37.192 38.000 0.095 0.000 1.028 100 I HN 0.210 nan 8.210 nan 0.000 0.406 101 R N -0.181 120.428 120.500 0.183 0.000 2.096 101 R HA -0.245 4.096 4.340 0.002 0.000 0.235 101 R C 2.578 178.978 176.300 0.167 0.000 1.127 101 R CA 1.680 57.889 56.100 0.182 0.000 0.968 101 R CB -0.479 29.923 30.300 0.170 0.000 0.861 101 R HN 0.387 nan 8.270 nan 0.000 0.440 102 Y N 0.899 121.238 120.300 0.064 0.000 2.163 102 Y HA -0.178 4.373 4.550 0.002 0.000 0.288 102 Y C 2.534 178.465 175.900 0.051 0.000 1.136 102 Y CA 1.929 60.058 58.100 0.048 0.000 1.147 102 Y CB -0.234 38.248 38.460 0.038 0.000 0.987 102 Y HN -0.040 nan 8.280 nan 0.000 0.509 103 R N -0.095 120.500 120.500 0.157 0.000 2.091 103 R HA -0.150 4.192 4.340 0.002 0.000 0.238 103 R C 1.641 177.941 176.300 -0.001 0.000 1.136 103 R CA 2.062 58.198 56.100 0.061 0.000 0.959 103 R CB -0.589 29.790 30.300 0.132 0.000 0.856 103 R HN 0.523 nan 8.270 nan 0.000 0.437 104 T N -3.246 111.346 114.554 0.063 0.000 3.122 104 T HA 0.217 4.568 4.350 0.002 0.000 0.250 104 T C 1.012 175.733 174.700 0.034 0.000 1.067 104 T CA 0.256 62.416 62.100 0.100 0.000 0.966 104 T CB 0.589 69.621 68.868 0.274 0.000 1.002 104 T HN 0.410 nan 8.240 nan 0.000 0.542 105 G N 0.743 109.519 108.800 -0.039 0.000 2.341 105 G HA2 0.073 4.034 3.960 0.002 0.000 0.292 105 G HA3 0.073 4.034 3.960 0.002 0.000 0.292 105 G C 1.084 175.973 174.900 -0.017 0.000 1.021 105 G CA 0.495 45.556 45.100 -0.065 0.000 0.905 105 G HN 1.729 nan 8.290 nan 0.000 0.508 106 G N -0.724 108.090 108.800 0.024 0.000 2.308 106 G HA2 -0.245 3.716 3.960 0.002 0.000 0.221 106 G HA3 -0.245 3.716 3.960 0.002 0.000 0.221 106 G C 1.305 176.215 174.900 0.016 0.000 1.032 106 G CA 1.219 46.333 45.100 0.024 0.000 0.623 106 G HN 1.470 nan 8.290 nan 0.000 0.506 107 R N 0.428 120.914 120.500 -0.024 0.000 2.119 107 R HA 0.007 4.349 4.340 0.002 0.000 0.246 107 R C 0.608 176.736 176.300 -0.286 0.000 1.146 107 R CA 1.729 57.728 56.100 -0.168 0.000 0.962 107 R CB -0.528 29.653 30.300 -0.197 0.000 0.863 107 R HN 0.524 nan 8.270 nan 0.000 0.442 108 Y N -1.484 118.866 120.300 0.084 0.000 2.598 108 Y HA 0.415 4.966 4.550 0.002 0.000 0.340 108 Y C -0.057 175.944 175.900 0.169 0.000 1.038 108 Y CA -0.684 57.474 58.100 0.097 0.000 1.100 108 Y CB 1.795 40.276 38.460 0.036 0.000 1.281 108 Y HN 0.299 nan 8.280 nan 0.000 0.488 109 H N -1.524 117.669 119.070 0.205 0.000 2.990 109 H HA 0.688 5.245 4.556 0.002 0.000 0.336 109 H C -1.575 173.824 175.328 0.118 0.000 1.306 109 H CA -1.335 54.790 56.048 0.128 0.000 1.118 109 H CB 1.299 31.109 29.762 0.080 0.000 1.856 109 H HN 0.378 nan 8.280 nan 0.000 0.538 110 M N 2.249 121.916 119.600 0.111 0.000 2.066 110 M HA 0.228 4.709 4.480 0.002 0.000 0.264 110 M C -2.749 173.609 176.300 0.097 0.000 0.886 110 M CA -2.055 53.271 55.300 0.043 0.000 0.810 110 M CB 1.230 33.868 32.600 0.063 0.000 1.451 110 M HN 0.506 nan 8.290 nan 0.000 0.373 111 P HA 0.279 nan 4.420 nan 0.000 0.235 111 P C -0.526 176.816 177.300 0.070 0.000 1.765 111 P CA 0.323 63.498 63.100 0.126 0.000 1.034 111 P CB -0.350 31.448 31.700 0.163 0.000 1.984 112 I N 0.890 121.494 120.570 0.057 0.000 2.474 112 I HA 0.315 4.486 4.170 0.002 0.000 0.294 112 I C 0.222 176.344 176.117 0.009 0.000 1.005 112 I CA -0.471 60.849 61.300 0.034 0.000 1.113 112 I CB 2.338 40.364 38.000 0.044 0.000 1.289 112 I HN -0.117 nan 8.210 nan 0.000 0.436 113 T N 6.486 121.023 114.554 -0.027 0.000 2.809 113 T HA 0.481 4.832 4.350 0.002 0.000 0.296 113 T C -0.168 174.497 174.700 -0.059 0.000 1.015 113 T CA -0.367 61.709 62.100 -0.040 0.000 0.954 113 T CB 0.739 69.556 68.868 -0.085 0.000 0.950 113 T HN 0.176 nan 8.240 nan 0.000 0.450 114 I N 4.027 124.587 120.570 -0.017 0.000 2.304 114 I HA 0.349 4.520 4.170 0.002 0.000 0.291 114 I C 0.739 176.867 176.117 0.018 0.000 1.018 114 I CA -0.452 60.837 61.300 -0.018 0.000 1.260 114 I CB 0.716 38.733 38.000 0.029 0.000 1.390 114 I HN 0.404 nan 8.210 nan 0.000 0.475 115 R N 3.641 124.137 120.500 -0.006 0.000 2.368 115 R HA 0.585 4.927 4.340 0.002 0.000 0.302 115 R C -0.290 176.036 176.300 0.044 0.000 1.002 115 R CA -0.385 55.747 56.100 0.053 0.000 0.929 115 R CB 1.672 31.984 30.300 0.020 0.000 1.073 115 R HN 0.631 nan 8.270 nan 0.000 0.464 116 S N 3.213 118.940 115.700 0.044 0.000 2.584 116 S HA 0.389 4.861 4.470 0.002 0.000 0.280 116 S C -2.835 171.775 174.600 0.017 0.000 1.162 116 S CA -1.393 56.836 58.200 0.047 0.000 0.951 116 S CB 1.583 64.898 63.200 0.192 0.000 1.108 116 S HN 0.267 nan 8.310 nan 0.000 0.464 117 P HA 0.620 nan 4.420 nan 0.000 0.277 117 P C -0.882 176.458 177.300 0.065 0.000 1.240 117 P CA -0.267 62.785 63.100 -0.081 0.000 0.798 117 P CB 0.317 31.893 31.700 -0.208 0.000 0.979 118 F N -1.805 117.986 119.950 -0.265 0.000 3.052 118 F HA 0.807 5.335 4.527 0.003 0.000 0.323 118 F C -0.428 175.072 175.800 -0.499 0.000 1.178 118 F CA -0.536 57.321 58.000 -0.238 0.000 0.892 118 F CB 0.536 39.424 39.000 -0.187 0.000 1.416 118 F HN 0.779 nan 8.300 nan 0.000 0.488 119 G N -0.181 108.227 108.800 -0.654 0.000 2.697 119 G HA2 0.488 4.449 3.960 0.002 0.000 0.686 119 G HA3 0.488 4.449 3.960 0.002 0.000 0.686 119 G C -0.600 174.042 174.900 -0.429 0.000 1.179 119 G CA -0.300 44.169 45.100 -1.050 0.000 0.765 119 G HN 1.894 nan 8.290 nan 0.000 0.649 120 G N -1.322 107.475 108.800 -0.006 0.000 2.753 120 G HA2 0.882 4.843 3.960 0.002 0.000 0.285 120 G HA3 0.882 4.843 3.960 0.002 0.000 0.285 120 G C 1.224 176.255 174.900 0.219 0.000 1.344 120 G CA 0.795 46.025 45.100 0.217 0.000 1.050 120 G HN 2.551 nan 8.290 nan 0.000 0.532 121 G N -2.756 106.168 108.800 0.207 0.000 2.179 121 G HA2 -0.054 3.907 3.960 0.002 0.000 0.220 121 G HA3 -0.054 3.907 3.960 0.002 0.000 0.220 121 G C 0.602 175.620 174.900 0.196 0.000 0.990 121 G CA 0.857 46.066 45.100 0.182 0.000 0.646 121 G HN 2.023 nan 8.290 nan 0.000 0.517 122 V N -3.645 116.383 119.914 0.190 0.000 2.909 122 V HA 0.564 4.685 4.120 0.002 0.000 0.362 122 V C 0.887 177.140 176.094 0.265 0.000 1.356 122 V CA 0.283 62.718 62.300 0.225 0.000 1.195 122 V CB -0.817 31.120 31.823 0.190 0.000 1.256 122 V HN 0.602 nan 8.190 nan 0.000 0.567 123 H N 1.112 120.236 119.070 0.091 0.000 2.636 123 H HA -0.165 4.393 4.556 0.002 0.000 0.312 123 H C 1.034 176.374 175.328 0.020 0.000 1.106 123 H CA 1.203 57.290 56.048 0.065 0.000 1.139 123 H CB -1.790 28.004 29.762 0.053 0.000 1.423 123 H HN 0.980 nan 8.280 nan 0.000 0.407 124 T N -1.286 113.302 114.554 0.057 0.000 2.860 124 T HA 0.381 4.732 4.350 0.002 0.000 0.299 124 T C -1.476 173.111 174.700 -0.189 0.000 1.045 124 T CA -1.291 60.752 62.100 -0.094 0.000 1.071 124 T CB 1.748 70.541 68.868 -0.126 0.000 0.985 124 T HN 0.103 nan 8.240 nan 0.000 0.537 125 P HA 0.190 nan 4.420 nan 0.000 0.277 125 P C 0.050 177.218 177.300 -0.220 0.000 1.276 125 P CA -0.607 62.304 63.100 -0.316 0.000 0.788 125 P CB 0.307 31.767 31.700 -0.401 0.000 1.114 126 E N -0.211 119.948 120.200 -0.068 0.000 2.467 126 E HA -0.050 4.302 4.350 0.002 0.000 0.264 126 E C 0.249 176.923 176.600 0.124 0.000 1.020 126 E CA -0.014 56.377 56.400 -0.016 0.000 0.945 126 E CB -0.219 29.464 29.700 -0.028 0.000 0.942 126 E HN 0.348 nan 8.360 nan 0.000 0.449 127 L N 2.701 123.917 121.223 -0.013 0.000 3.976 127 L HA -0.312 4.030 4.340 0.002 0.000 0.418 127 L C 0.187 176.887 176.870 -0.283 0.000 1.177 127 L CA 0.481 55.272 54.840 -0.081 0.000 0.968 127 L CB -1.491 40.586 42.059 0.031 0.000 1.933 127 L HN 0.704 nan 8.230 nan 0.000 0.976 128 H N -2.950 115.871 119.070 -0.415 0.000 2.545 128 H HA 0.184 4.742 4.556 0.002 0.000 0.283 128 H C 1.815 176.963 175.328 -0.300 0.000 0.997 128 H CA 1.124 56.859 56.048 -0.522 0.000 1.269 128 H CB 0.455 29.794 29.762 -0.705 0.000 1.451 128 H HN 0.214 nan 8.280 nan 0.000 0.508 129 S N 0.432 115.915 115.700 -0.360 0.000 2.556 129 S HA 0.046 4.518 4.470 0.002 0.000 0.216 129 S C -0.303 173.970 174.600 -0.544 0.000 0.970 129 S CA -0.186 57.712 58.200 -0.503 0.000 0.912 129 S CB 0.052 62.809 63.200 -0.739 0.000 0.790 129 S HN 0.322 nan 8.310 nan 0.000 0.504 130 D N 2.624 122.759 120.400 -0.440 0.000 2.533 130 D HA 0.075 4.716 4.640 0.002 0.000 0.236 130 D C -0.251 176.092 176.300 0.072 0.000 1.137 130 D CA 0.684 54.587 54.000 -0.162 0.000 0.867 130 D CB 0.406 41.152 40.800 -0.090 0.000 1.170 130 D HN -0.034 nan 8.370 nan 0.000 0.474 131 S N 2.054 117.863 115.700 0.181 0.000 2.473 131 S HA 0.223 4.694 4.470 0.002 0.000 0.312 131 S C 0.761 175.421 174.600 0.099 0.000 1.087 131 S CA -0.541 57.756 58.200 0.162 0.000 1.077 131 S CB 0.057 63.412 63.200 0.259 0.000 1.065 131 S HN 0.324 nan 8.310 nan 0.000 0.510 132 L N 2.704 123.973 121.223 0.077 0.000 2.965 132 L HA 0.184 4.525 4.340 0.002 0.000 0.254 132 L C 2.137 179.098 176.870 0.152 0.000 1.220 132 L CA -0.173 54.738 54.840 0.117 0.000 1.023 132 L CB -0.006 42.065 42.059 0.021 0.000 1.355 132 L HN 0.515 nan 8.230 nan 0.000 0.545 133 E N 0.815 120.993 120.200 -0.036 0.000 2.265 133 E HA -0.163 4.188 4.350 0.002 0.000 0.196 133 E C 1.778 178.352 176.600 -0.042 0.000 0.996 133 E CA 1.416 57.736 56.400 -0.133 0.000 0.832 133 E CB -0.264 29.261 29.700 -0.291 0.000 0.756 133 E HN 0.387 nan 8.360 nan 0.000 0.491 134 G N 1.511 110.316 108.800 0.010 0.000 2.470 134 G HA2 -0.133 3.828 3.960 0.002 0.000 0.220 134 G HA3 -0.133 3.828 3.960 0.002 0.000 0.220 134 G C 1.732 176.648 174.900 0.026 0.000 1.121 134 G CA 0.732 45.842 45.100 0.017 0.000 0.766 134 G HN 0.220 nan 8.290 nan 0.000 0.553 135 L N 0.601 121.855 121.223 0.053 0.000 2.007 135 L HA -0.055 4.286 4.340 0.002 0.000 0.205 135 L C 3.064 179.959 176.870 0.041 0.000 1.073 135 L CA 1.227 56.099 54.840 0.054 0.000 0.744 135 L CB -0.760 41.336 42.059 0.062 0.000 0.898 135 L HN 0.215 nan 8.230 nan 0.000 0.435 136 V N -2.543 117.409 119.914 0.063 0.000 2.913 136 V HA -0.080 4.041 4.120 0.002 0.000 0.260 136 V C 2.338 178.431 176.094 -0.001 0.000 1.098 136 V CA 1.354 63.683 62.300 0.048 0.000 1.121 136 V CB -1.232 30.651 31.823 0.101 0.000 0.714 136 V HN 0.343 nan 8.190 nan 0.000 0.487 137 A N -0.241 122.565 122.820 -0.023 0.000 2.167 137 A HA -0.015 4.306 4.320 0.002 0.000 0.214 137 A C 2.109 179.672 177.584 -0.034 0.000 1.151 137 A CA 1.119 53.127 52.037 -0.049 0.000 0.735 137 A CB -0.391 18.562 19.000 -0.079 0.000 0.802 137 A HN 0.668 nan 8.150 nan 0.000 0.467 138 Q N -1.136 118.654 119.800 -0.018 0.000 2.360 138 Q HA 0.054 4.396 4.340 0.002 0.000 0.202 138 Q C 0.289 176.278 176.000 -0.018 0.000 0.915 138 Q CA 0.023 55.817 55.803 -0.016 0.000 0.943 138 Q CB 0.270 29.006 28.738 -0.005 0.000 1.064 138 Q HN 0.578 nan 8.270 nan 0.000 0.511 139 Q N 1.878 121.668 119.800 -0.016 0.000 2.368 139 Q HA 0.239 4.580 4.340 0.002 0.000 0.256 139 Q C -2.560 173.421 176.000 -0.031 0.000 0.980 139 Q CA -2.492 53.298 55.803 -0.021 0.000 0.887 139 Q CB 1.048 29.782 28.738 -0.007 0.000 1.221 139 Q HN -0.134 nan 8.270 nan 0.000 0.458 140 P HA 0.193 nan 4.420 nan 0.000 0.265 140 P C 0.285 177.556 177.300 -0.048 0.000 1.193 140 P CA 0.871 63.936 63.100 -0.058 0.000 0.765 140 P CB 0.905 32.546 31.700 -0.099 0.000 0.823 141 G N 1.279 110.064 108.800 -0.025 0.000 2.179 141 G HA2 -0.163 3.798 3.960 0.002 0.000 0.220 141 G HA3 -0.163 3.798 3.960 0.002 0.000 0.220 141 G C -0.279 174.629 174.900 0.013 0.000 0.990 141 G CA -0.439 44.662 45.100 0.002 0.000 0.646 141 G HN 0.448 nan 8.290 nan 0.000 0.517 142 L N -0.060 121.163 121.223 0.001 0.000 2.333 142 L HA 0.715 5.056 4.340 0.002 0.000 0.269 142 L C 0.013 176.878 176.870 -0.009 0.000 1.010 142 L CA -1.064 53.778 54.840 0.004 0.000 0.818 142 L CB 2.065 44.127 42.059 0.004 0.000 1.306 142 L HN -0.031 nan 8.230 nan 0.000 0.430 143 K N 1.485 121.880 120.400 -0.008 0.000 2.345 143 K HA 0.641 4.962 4.320 0.002 0.000 0.255 143 K C -1.419 175.157 176.600 -0.039 0.000 0.934 143 K CA -0.694 55.581 56.287 -0.021 0.000 0.801 143 K CB 2.761 35.257 32.500 -0.005 0.000 1.137 143 K HN 0.208 nan 8.250 nan 0.000 0.424 144 V N 3.255 123.123 119.914 -0.076 0.000 2.378 144 V HA 0.331 4.453 4.120 0.002 0.000 0.288 144 V C -0.469 175.535 176.094 -0.149 0.000 1.016 144 V CA -0.930 61.293 62.300 -0.129 0.000 0.840 144 V CB 1.539 33.261 31.823 -0.169 0.000 0.994 144 V HN 0.453 nan 8.190 nan 0.000 0.431 145 V N 6.469 126.285 119.914 -0.163 0.000 2.495 145 V HA 0.575 4.697 4.120 0.002 0.000 0.298 145 V C -0.304 175.566 176.094 -0.375 0.000 1.031 145 V CA -0.412 61.772 62.300 -0.193 0.000 0.871 145 V CB 1.947 33.741 31.823 -0.049 0.000 0.988 145 V HN 0.742 nan 8.190 nan 0.000 0.432 146 I N 6.708 127.112 120.570 -0.277 0.000 2.517 146 I HA 0.351 4.522 4.170 0.002 0.000 0.280 146 I C -2.565 173.481 176.117 -0.117 0.000 1.061 146 I CA -1.579 59.593 61.300 -0.213 0.000 1.091 146 I CB 2.359 40.355 38.000 -0.006 0.000 1.205 146 I HN 0.439 nan 8.210 nan 0.000 0.459 147 P HA 0.204 nan 4.420 nan 0.000 0.277 147 P C 0.291 177.596 177.300 0.008 0.000 1.240 147 P CA -0.276 62.789 63.100 -0.058 0.000 0.798 147 P CB 1.683 33.352 31.700 -0.050 0.000 0.979 148 S N -0.507 115.233 115.700 0.067 0.000 2.549 148 S HA 0.160 4.631 4.470 0.002 0.000 0.225 148 S C 0.690 175.400 174.600 0.183 0.000 1.039 148 S CA 0.136 58.386 58.200 0.082 0.000 0.942 148 S CB -0.443 62.804 63.200 0.078 0.000 0.881 148 S HN 0.674 nan 8.310 nan 0.000 0.503 149 T N -1.591 113.086 114.554 0.204 0.000 2.906 149 T HA 0.624 4.975 4.350 0.002 0.000 0.295 149 T C -2.788 171.995 174.700 0.139 0.000 1.075 149 T CA -1.783 60.481 62.100 0.274 0.000 1.005 149 T CB 1.627 70.719 68.868 0.373 0.000 1.136 149 T HN -0.253 nan 8.240 nan 0.000 0.498 150 P HA -0.066 nan 4.420 nan 0.000 0.215 150 P C 1.084 178.469 177.300 0.141 0.000 1.153 150 P CA 0.807 63.922 63.100 0.025 0.000 0.853 150 P CB -0.172 31.474 31.700 -0.089 0.000 0.788 151 Y N 1.186 121.542 120.300 0.094 0.000 2.097 151 Y HA -0.232 4.319 4.550 0.001 0.000 0.282 151 Y C 1.890 177.926 175.900 0.227 0.000 1.152 151 Y CA 1.880 60.086 58.100 0.176 0.000 1.136 151 Y CB -0.857 37.678 38.460 0.125 0.000 0.975 151 Y HN -0.113 nan 8.280 nan 0.000 0.498 152 D N 0.160 120.700 120.400 0.234 0.000 2.117 152 D HA -0.177 4.464 4.640 0.002 0.000 0.197 152 D C 2.322 178.679 176.300 0.094 0.000 0.987 152 D CA 1.388 55.471 54.000 0.137 0.000 0.829 152 D CB -0.727 40.186 40.800 0.188 0.000 0.961 152 D HN 0.489 nan 8.370 nan 0.000 0.460 153 A N 1.520 124.424 122.820 0.140 0.000 1.869 153 A HA -0.287 4.034 4.320 0.002 0.000 0.218 153 A C 2.114 179.765 177.584 0.112 0.000 1.203 153 A CA 2.294 54.473 52.037 0.236 0.000 0.638 153 A CB -0.669 18.451 19.000 0.200 0.000 0.831 153 A HN 0.206 nan 8.150 nan 0.000 0.450 154 K N -0.973 119.407 120.400 -0.033 0.000 2.009 154 K HA -0.125 4.196 4.320 0.002 0.000 0.210 154 K C 2.082 178.438 176.600 -0.405 0.000 1.049 154 K CA 1.595 57.757 56.287 -0.207 0.000 0.929 154 K CB -0.625 31.761 32.500 -0.191 0.000 0.714 154 K HN 0.401 nan 8.250 nan 0.000 0.440 155 G N 1.110 109.611 108.800 -0.499 0.000 2.422 155 G HA2 -0.196 3.765 3.960 0.002 0.000 0.218 155 G HA3 -0.196 3.765 3.960 0.002 0.000 0.218 155 G C 1.495 176.258 174.900 -0.228 0.000 1.146 155 G CA 0.670 45.443 45.100 -0.544 0.000 0.769 155 G HN 0.227 nan 8.290 nan 0.000 0.547 156 L N -0.555 120.628 121.223 -0.066 0.000 2.131 156 L HA 0.120 4.462 4.340 0.002 0.000 0.206 156 L C 2.590 179.462 176.870 0.003 0.000 1.087 156 L CA 0.156 55.038 54.840 0.070 0.000 0.767 156 L CB -0.306 41.900 42.059 0.244 0.000 0.917 156 L HN 0.199 nan 8.230 nan 0.000 0.441 157 L N 0.189 121.284 121.223 -0.213 0.000 2.056 157 L HA -0.166 4.175 4.340 0.002 0.000 0.207 157 L C 2.291 178.924 176.870 -0.395 0.000 1.078 157 L CA 1.707 56.136 54.840 -0.686 0.000 0.749 157 L CB -0.330 41.150 42.059 -0.965 0.000 0.901 157 L HN 0.093 nan 8.230 nan 0.000 0.433 158 I N -1.266 119.117 120.570 -0.312 0.000 2.179 158 I HA -0.307 3.864 4.170 0.002 0.000 0.242 158 I C 2.397 178.409 176.117 -0.175 0.000 1.088 158 I CA 1.366 62.517 61.300 -0.248 0.000 1.357 158 I CB -0.471 37.360 38.000 -0.282 0.000 1.051 158 I HN 0.221 nan 8.210 nan 0.000 0.409 159 S N 0.832 116.444 115.700 -0.146 0.000 2.359 159 S HA -0.209 4.262 4.470 0.002 0.000 0.224 159 S C 2.292 176.853 174.600 -0.065 0.000 1.035 159 S CA 1.453 59.605 58.200 -0.080 0.000 1.018 159 S CB -0.447 62.726 63.200 -0.044 0.000 0.876 159 S HN 0.554 nan 8.310 nan 0.000 0.448 160 A N 1.487 124.263 122.820 -0.073 0.000 1.917 160 A HA -0.133 4.188 4.320 0.002 0.000 0.219 160 A C 2.078 179.618 177.584 -0.073 0.000 1.182 160 A CA 1.558 53.564 52.037 -0.051 0.000 0.633 160 A CB -0.823 18.149 19.000 -0.048 0.000 0.819 160 A HN 0.522 nan 8.150 nan 0.000 0.448 161 I N -1.215 119.280 120.570 -0.124 0.000 2.315 161 I HA -0.225 3.946 4.170 0.002 0.000 0.248 161 I C 2.639 178.723 176.117 -0.054 0.000 1.117 161 I CA 1.255 62.494 61.300 -0.101 0.000 1.404 161 I CB -0.371 37.545 38.000 -0.139 0.000 1.071 161 I HN 0.284 nan 8.210 nan 0.000 0.419 162 R N 0.366 120.832 120.500 -0.056 0.000 2.189 162 R HA -0.062 4.279 4.340 0.002 0.000 0.218 162 R C 0.773 177.068 176.300 -0.009 0.000 1.074 162 R CA 0.306 56.388 56.100 -0.031 0.000 0.991 162 R CB -0.344 29.933 30.300 -0.040 0.000 0.883 162 R HN 0.303 nan 8.270 nan 0.000 0.457 163 D N 1.267 121.662 120.400 -0.008 0.000 2.417 163 D HA -0.052 4.589 4.640 0.002 0.000 0.250 163 D C 0.106 176.428 176.300 0.037 0.000 1.166 163 D CA 0.207 54.212 54.000 0.008 0.000 0.881 163 D CB 0.589 41.394 40.800 0.008 0.000 1.164 163 D HN -0.009 nan 8.370 nan 0.000 0.467 164 N N 3.164 121.890 118.700 0.043 0.000 2.515 164 N HA -0.008 4.733 4.740 0.002 0.000 0.191 164 N C -0.558 175.053 175.510 0.168 0.000 1.182 164 N CA 0.373 53.487 53.050 0.106 0.000 0.879 164 N CB 0.344 38.829 38.487 -0.003 0.000 0.984 164 N HN 0.498 nan 8.380 nan 0.000 0.453 165 D N -0.357 120.103 120.400 0.101 0.000 2.477 165 D HA 0.354 4.995 4.640 0.002 0.000 0.234 165 D C -2.663 173.680 176.300 0.071 0.000 1.048 165 D CA -1.553 52.506 54.000 0.099 0.000 0.959 165 D CB 1.970 42.812 40.800 0.070 0.000 1.408 165 D HN -0.170 nan 8.370 nan 0.000 0.496 166 P HA 0.126 nan 4.420 nan 0.000 0.271 166 P C -0.667 176.654 177.300 0.034 0.000 1.220 166 P CA -0.136 62.993 63.100 0.048 0.000 0.768 166 P CB 0.678 32.407 31.700 0.048 0.000 0.848 167 V N 5.377 125.309 119.914 0.030 0.000 2.656 167 V HA 0.336 4.457 4.120 0.002 0.000 0.307 167 V C 0.017 176.131 176.094 0.033 0.000 1.051 167 V CA -0.593 61.725 62.300 0.030 0.000 0.893 167 V CB 1.923 33.771 31.823 0.042 0.000 0.999 167 V HN 0.286 nan 8.190 nan 0.000 0.426 168 I N 4.865 125.441 120.570 0.009 0.000 2.307 168 I HA 0.338 4.509 4.170 0.002 0.000 0.289 168 I C -0.511 175.583 176.117 -0.038 0.000 1.021 168 I CA 0.048 61.332 61.300 -0.027 0.000 1.224 168 I CB 0.716 38.662 38.000 -0.090 0.000 1.376 168 I HN 0.491 nan 8.210 nan 0.000 0.470 169 F N 7.548 127.411 119.950 -0.145 0.000 2.313 169 F HA 0.513 5.041 4.527 0.002 0.000 0.369 169 F C -0.472 175.233 175.800 -0.158 0.000 1.109 169 F CA -0.519 57.403 58.000 -0.130 0.000 1.132 169 F CB 0.432 39.376 39.000 -0.092 0.000 1.291 169 F HN 0.210 nan 8.300 nan 0.000 0.496 170 L N 6.079 127.030 121.223 -0.454 0.000 2.264 170 L HA 0.377 4.718 4.340 0.002 0.000 0.289 170 L C -0.450 176.330 176.870 -0.150 0.000 1.044 170 L CA -0.432 54.214 54.840 -0.323 0.000 0.807 170 L CB 1.159 42.879 42.059 -0.565 0.000 1.192 170 L HN 0.514 nan 8.230 nan 0.000 0.425 171 E N 2.475 122.654 120.200 -0.034 0.000 2.113 171 E HA 0.208 4.560 4.350 0.002 0.000 0.273 171 E C -0.679 175.632 176.600 -0.483 0.000 0.924 171 E CA -0.657 55.622 56.400 -0.203 0.000 0.764 171 E CB 1.407 31.024 29.700 -0.137 0.000 1.104 171 E HN 0.381 nan 8.360 nan 0.000 0.406 172 H N 4.831 123.481 119.070 -0.701 0.000 2.878 172 H HA 0.064 4.621 4.556 0.002 0.000 0.290 172 H C 1.060 175.830 175.328 -0.929 0.000 1.065 172 H CA 0.154 55.592 56.048 -1.016 0.000 1.477 172 H CB 0.669 29.960 29.762 -0.784 0.000 1.484 172 H HN 0.677 nan 8.280 nan 0.000 0.504 173 L N 4.098 124.777 121.223 -0.907 0.000 2.021 173 L HA -0.283 4.058 4.340 0.002 0.000 0.215 173 L C 2.690 179.438 176.870 -0.203 0.000 1.074 173 L CA 1.837 56.321 54.840 -0.593 0.000 0.760 173 L CB -0.323 41.540 42.059 -0.326 0.000 0.889 173 L HN 0.548 nan 8.230 nan 0.000 0.433 174 K N 0.510 120.927 120.400 0.029 0.000 2.147 174 K HA -0.143 4.179 4.320 0.002 0.000 0.205 174 K C 1.909 178.537 176.600 0.047 0.000 1.049 174 K CA 1.101 57.457 56.287 0.115 0.000 0.936 174 K CB -0.006 32.605 32.500 0.184 0.000 0.722 174 K HN 0.312 nan 8.250 nan 0.000 0.446 175 L N 0.299 121.512 121.223 -0.016 0.000 2.591 175 L HA -0.028 4.313 4.340 0.002 0.000 0.228 175 L C 1.509 178.377 176.870 -0.004 0.000 1.133 175 L CA -0.102 54.716 54.840 -0.037 0.000 0.880 175 L CB -0.295 41.708 42.059 -0.094 0.000 1.033 175 L HN 0.119 nan 8.230 nan 0.000 0.450 176 Y N 1.235 121.510 120.300 -0.042 0.000 2.114 176 Y HA -0.224 4.328 4.550 0.003 0.000 0.282 176 Y C 1.897 177.778 175.900 -0.031 0.000 1.165 176 Y CA 1.411 59.475 58.100 -0.060 0.000 1.148 176 Y CB -0.091 38.307 38.460 -0.104 0.000 0.972 176 Y HN 0.098 nan 8.280 nan 0.000 0.504 177 R N -0.987 119.616 120.500 0.172 0.000 2.642 177 R HA 0.153 4.495 4.340 0.002 0.000 0.435 177 R C 1.545 177.898 176.300 0.088 0.000 1.046 177 R CA 0.610 56.767 56.100 0.095 0.000 1.103 177 R CB 0.280 30.638 30.300 0.097 0.000 1.425 177 R HN 0.205 nan 8.270 nan 0.000 0.586 178 S N 0.562 116.330 115.700 0.114 0.000 2.402 178 S HA -0.027 4.444 4.470 0.002 0.000 0.229 178 S C 0.508 175.260 174.600 0.253 0.000 1.021 178 S CA 0.438 58.726 58.200 0.148 0.000 0.974 178 S CB -0.326 62.949 63.200 0.124 0.000 0.800 178 S HN 0.345 nan 8.310 nan 0.000 0.484 179 F N -0.972 118.964 119.950 -0.024 0.000 2.719 179 F HA 0.697 5.226 4.527 0.002 0.000 0.309 179 F C -1.098 174.711 175.800 0.014 0.000 1.138 179 F CA -1.690 56.302 58.000 -0.013 0.000 0.943 179 F CB 0.977 39.957 39.000 -0.033 0.000 1.304 179 F HN -0.246 nan 8.300 nan 0.000 0.445 180 R N 1.982 122.425 120.500 -0.094 0.000 2.407 180 R HA 0.552 4.893 4.340 0.002 0.000 0.303 180 R C -1.107 175.122 176.300 -0.119 0.000 0.981 180 R CA -0.858 55.137 56.100 -0.176 0.000 0.905 180 R CB 1.990 32.266 30.300 -0.041 0.000 1.099 180 R HN 0.862 nan 8.270 nan 0.000 0.459 181 Q N 1.496 121.196 119.800 -0.167 0.000 2.421 181 Q HA 0.159 4.500 4.340 0.002 0.000 0.280 181 Q C -1.335 174.673 176.000 0.014 0.000 1.085 181 Q CA -0.864 54.927 55.803 -0.022 0.000 0.807 181 Q CB 2.194 30.930 28.738 -0.003 0.000 1.405 181 Q HN 0.434 nan 8.270 nan 0.000 0.419 182 E N 1.399 121.622 120.200 0.039 0.000 2.328 182 E HA 0.209 4.560 4.350 0.002 0.000 0.265 182 E C -1.627 175.030 176.600 0.095 0.000 1.057 182 E CA 0.171 56.595 56.400 0.040 0.000 0.916 182 E CB 0.605 30.311 29.700 0.010 0.000 0.993 182 E HN 0.300 nan 8.360 nan 0.000 0.446 183 V N 8.096 128.077 119.914 0.112 0.000 2.407 183 V HA 0.347 4.468 4.120 0.002 0.000 0.291 183 V C -2.153 174.029 176.094 0.146 0.000 1.018 183 V CA -2.121 60.294 62.300 0.193 0.000 0.842 183 V CB 1.598 33.530 31.823 0.182 0.000 0.996 183 V HN 0.766 nan 8.190 nan 0.000 0.426 184 P HA 0.071 nan 4.420 nan 0.000 0.264 184 P C -0.088 177.300 177.300 0.146 0.000 1.183 184 P CA 0.153 63.282 63.100 0.048 0.000 0.763 184 P CB 0.476 32.083 31.700 -0.156 0.000 0.807 185 E N 1.953 122.213 120.200 0.099 0.000 2.373 185 E HA 0.413 4.764 4.350 0.002 0.000 0.263 185 E C 1.063 177.733 176.600 0.117 0.000 1.073 185 E CA 0.395 56.855 56.400 0.099 0.000 0.894 185 E CB 0.414 30.152 29.700 0.063 0.000 1.008 185 E HN 0.721 nan 8.360 nan 0.000 0.420 186 G N 2.098 110.959 108.800 0.102 0.000 2.725 186 G HA2 -0.241 3.720 3.960 0.002 0.000 0.220 186 G HA3 -0.241 3.720 3.960 0.002 0.000 0.220 186 G C -0.468 174.500 174.900 0.115 0.000 1.357 186 G CA -0.083 45.072 45.100 0.091 0.000 0.866 186 G HN 0.676 nan 8.290 nan 0.000 0.548 187 E N -0.614 119.633 120.200 0.078 0.000 2.354 187 E HA 0.636 4.987 4.350 0.002 0.000 0.269 187 E C -0.233 176.451 176.600 0.140 0.000 1.036 187 E CA -0.294 56.127 56.400 0.036 0.000 0.876 187 E CB 1.019 30.722 29.700 0.004 0.000 1.009 187 E HN 1.759 nan 8.360 nan 0.000 0.416 188 Y N -0.920 119.357 120.300 -0.038 0.000 2.521 188 Y HA 0.453 5.003 4.550 0.001 0.000 0.326 188 Y C -1.411 174.449 175.900 -0.067 0.000 1.176 188 Y CA -0.899 57.178 58.100 -0.039 0.000 1.079 188 Y CB 1.031 39.474 38.460 -0.029 0.000 1.341 188 Y HN 0.671 nan 8.280 nan 0.000 0.456 189 T N 1.534 116.116 114.554 0.046 0.000 2.932 189 T HA 0.838 5.189 4.350 0.002 0.000 0.289 189 T C -0.908 173.825 174.700 0.055 0.000 1.039 189 T CA -0.782 61.291 62.100 -0.045 0.000 1.024 189 T CB 1.989 70.838 68.868 -0.032 0.000 1.090 189 T HN 0.742 nan 8.240 nan 0.000 0.496 190 I N 2.185 122.760 120.570 0.008 0.000 2.447 190 I HA 0.359 4.530 4.170 0.002 0.000 0.287 190 I C -2.562 173.577 176.117 0.037 0.000 1.023 190 I CA -2.797 58.537 61.300 0.057 0.000 1.083 190 I CB 2.342 40.381 38.000 0.065 0.000 1.245 190 I HN 0.409 nan 8.210 nan 0.000 0.434 191 P HA 0.111 nan 4.420 nan 0.000 0.264 191 P C -0.402 176.916 177.300 0.029 0.000 1.183 191 P CA 0.259 63.377 63.100 0.030 0.000 0.763 191 P CB 0.480 32.200 31.700 0.032 0.000 0.807 192 I N 1.804 122.386 120.570 0.020 0.000 2.519 192 I HA 0.296 4.467 4.170 0.002 0.000 0.287 192 I C 1.459 177.581 176.117 0.009 0.000 1.047 192 I CA 0.403 61.714 61.300 0.018 0.000 1.381 192 I CB 0.353 38.363 38.000 0.017 0.000 1.417 192 I HN 0.677 nan 8.210 nan 0.000 0.540 193 G N 3.887 112.687 108.800 0.001 0.000 2.136 193 G HA2 -0.260 3.701 3.960 0.002 0.000 0.242 193 G HA3 -0.260 3.701 3.960 0.002 0.000 0.242 193 G C -0.123 174.777 174.900 0.000 0.000 0.989 193 G CA -0.144 44.952 45.100 -0.008 0.000 0.682 193 G HN 0.582 nan 8.290 nan 0.000 0.522 194 K N 0.457 120.863 120.400 0.011 0.000 2.502 194 K HA 0.799 5.121 4.320 0.002 0.000 0.254 194 K C 0.397 177.013 176.600 0.028 0.000 0.947 194 K CA 0.263 56.562 56.287 0.021 0.000 0.834 194 K CB 1.130 33.649 32.500 0.032 0.000 1.112 194 K HN 0.739 nan 8.250 nan 0.000 0.427 195 A N 3.027 125.861 122.820 0.024 0.000 2.242 195 A HA 0.656 4.978 4.320 0.002 0.000 0.304 195 A C -0.769 176.840 177.584 0.042 0.000 1.100 195 A CA -0.214 51.842 52.037 0.031 0.000 0.860 195 A CB 0.334 19.346 19.000 0.021 0.000 1.168 195 A HN 0.886 nan 8.150 nan 0.000 0.503 196 D N -1.296 119.133 120.400 0.048 0.000 2.570 196 D HA 0.388 5.029 4.640 0.002 0.000 0.244 196 D C -1.240 175.083 176.300 0.038 0.000 1.178 196 D CA -0.408 53.621 54.000 0.049 0.000 0.881 196 D CB 0.775 41.617 40.800 0.070 0.000 1.453 196 D HN 0.322 nan 8.370 nan 0.000 0.447 197 I N 1.664 122.250 120.570 0.028 0.000 2.291 197 I HA 0.122 4.293 4.170 0.002 0.000 0.290 197 I C 0.985 177.110 176.117 0.013 0.000 1.050 197 I CA -0.605 60.706 61.300 0.017 0.000 1.245 197 I CB 1.111 39.117 38.000 0.010 0.000 1.405 197 I HN 0.161 nan 8.210 nan 0.000 0.478 198 K N 4.229 124.637 120.400 0.013 0.000 2.288 198 K HA 0.072 4.393 4.320 0.002 0.000 0.201 198 K C 0.501 177.095 176.600 -0.011 0.000 1.048 198 K CA 0.883 57.173 56.287 0.005 0.000 0.956 198 K CB 0.025 32.528 32.500 0.005 0.000 0.746 198 K HN 0.471 nan 8.250 nan 0.000 0.461 199 R N 0.111 120.604 120.500 -0.011 0.000 2.536 199 R HA 0.131 4.472 4.340 0.002 0.000 0.269 199 R C -1.612 174.680 176.300 -0.013 0.000 1.113 199 R CA -0.420 55.669 56.100 -0.018 0.000 0.948 199 R CB 1.184 31.467 30.300 -0.028 0.000 1.237 199 R HN 0.045 nan 8.270 nan 0.000 0.441 200 E N 2.123 122.315 120.200 -0.013 0.000 2.301 200 E HA 0.557 4.908 4.350 0.002 0.000 0.275 200 E C -0.841 175.753 176.600 -0.011 0.000 1.030 200 E CA -0.468 55.926 56.400 -0.009 0.000 0.852 200 E CB 1.443 31.138 29.700 -0.008 0.000 1.060 200 E HN 0.746 nan 8.360 nan 0.000 0.401 201 G N 1.997 110.792 108.800 -0.008 0.000 2.727 201 G HA2 0.294 4.255 3.960 0.002 0.000 0.289 201 G HA3 0.294 4.255 3.960 0.002 0.000 0.289 201 G C -0.390 174.507 174.900 -0.005 0.000 1.418 201 G CA -0.433 44.663 45.100 -0.008 0.000 0.818 201 G HN 0.430 nan 8.290 nan 0.000 0.486 202 K N -0.923 119.475 120.400 -0.004 0.000 2.544 202 K HA 0.152 4.473 4.320 0.002 0.000 0.213 202 K C 0.733 177.332 176.600 -0.001 0.000 1.392 202 K CA 0.143 56.429 56.287 -0.002 0.000 0.980 202 K CB 0.939 33.438 32.500 -0.002 0.000 1.177 202 K HN 0.399 nan 8.250 nan 0.000 0.570 203 D N 0.656 121.055 120.400 -0.001 0.000 2.216 203 D HA 0.120 4.761 4.640 0.002 0.000 0.208 203 D C 0.598 176.899 176.300 0.001 0.000 0.960 203 D CA 0.514 54.515 54.000 0.002 0.000 0.861 203 D CB 1.294 42.096 40.800 0.003 0.000 0.985 203 D HN 0.109 nan 8.370 nan 0.000 0.493 204 I N -0.177 120.392 120.570 -0.002 0.000 2.841 204 I HA 0.150 4.322 4.170 0.002 0.000 0.298 204 I C -1.373 174.740 176.117 -0.007 0.000 1.304 204 I CA -0.363 60.934 61.300 -0.005 0.000 1.019 204 I CB 2.439 40.436 38.000 -0.004 0.000 1.282 204 I HN -0.311 nan 8.210 nan 0.000 0.432 205 T N 7.421 121.970 114.554 -0.008 0.000 2.749 205 T HA 0.551 4.902 4.350 0.002 0.000 0.287 205 T C -0.242 174.454 174.700 -0.007 0.000 0.970 205 T CA -0.176 61.920 62.100 -0.007 0.000 0.980 205 T CB 0.588 69.452 68.868 -0.006 0.000 0.924 205 T HN 0.262 nan 8.240 nan 0.000 0.456 206 I N 4.652 125.219 120.570 -0.004 0.000 2.354 206 I HA 0.395 4.566 4.170 0.002 0.000 0.286 206 I C -0.228 175.893 176.117 0.008 0.000 1.007 206 I CA -0.644 60.655 61.300 -0.003 0.000 1.167 206 I CB 0.982 38.977 38.000 -0.008 0.000 1.320 206 I HN 0.463 nan 8.210 nan 0.000 0.458 207 I N 6.166 126.746 120.570 0.016 0.000 2.315 207 I HA 0.653 4.824 4.170 0.002 0.000 0.291 207 I C 0.349 176.504 176.117 0.063 0.000 1.006 207 I CA -0.017 61.306 61.300 0.039 0.000 1.265 207 I CB 1.314 39.337 38.000 0.039 0.000 1.387 207 I HN 0.643 nan 8.210 nan 0.000 0.475 208 A N 6.260 129.131 122.820 0.085 0.000 2.583 208 A HA 0.943 5.264 4.320 0.002 0.000 0.289 208 A C -1.642 176.061 177.584 0.199 0.000 1.151 208 A CA -0.492 51.600 52.037 0.092 0.000 0.695 208 A CB 1.908 20.909 19.000 0.002 0.000 1.290 208 A HN 0.710 nan 8.150 nan 0.000 0.419 209 Y N -2.682 117.625 120.300 0.011 0.000 2.592 209 Y HA 0.664 5.215 4.550 0.002 0.000 0.334 209 Y C 0.457 176.379 175.900 0.038 0.000 1.136 209 Y CA -0.515 57.595 58.100 0.017 0.000 1.042 209 Y CB 0.346 38.810 38.460 0.007 0.000 1.325 209 Y HN 2.489 nan 8.280 nan 0.000 0.457 210 G N 1.182 110.059 108.800 0.129 0.000 2.527 210 G HA2 -0.075 3.886 3.960 0.002 0.000 0.268 210 G HA3 -0.075 3.886 3.960 0.002 0.000 0.268 210 G C 0.959 175.759 174.900 -0.167 0.000 1.175 210 G CA 0.929 46.055 45.100 0.043 0.000 0.962 210 G HN 1.914 nan 8.290 nan 0.000 0.560 211 A N -1.162 121.405 122.820 -0.422 0.000 2.121 211 A HA 0.228 4.549 4.320 0.002 0.000 0.218 211 A C 2.414 179.882 177.584 -0.193 0.000 1.154 211 A CA 2.487 54.234 52.037 -0.483 0.000 0.679 211 A CB -0.350 18.117 19.000 -0.888 0.000 0.795 211 A HN 0.620 nan 8.150 nan 0.000 0.458 212 M N -0.549 118.948 119.600 -0.171 0.000 2.476 212 M HA -0.029 4.452 4.480 0.002 0.000 0.262 212 M C 1.975 178.235 176.300 -0.068 0.000 1.079 212 M CA 0.777 56.008 55.300 -0.114 0.000 1.104 212 M CB -1.082 31.412 32.600 -0.177 0.000 1.409 212 M HN 0.246 nan 8.290 nan 0.000 0.467 213 V N -0.150 119.733 119.914 -0.051 0.000 2.261 213 V HA -0.297 3.824 4.120 0.002 0.000 0.246 213 V C 2.578 178.656 176.094 -0.027 0.000 1.047 213 V CA 2.000 64.288 62.300 -0.019 0.000 1.015 213 V CB -1.074 30.756 31.823 0.012 0.000 0.642 213 V HN 0.511 nan 8.190 nan 0.000 0.446 214 H N 0.377 119.380 119.070 -0.112 0.000 2.352 214 H HA -0.173 4.385 4.556 0.002 0.000 0.299 214 H C 2.274 177.540 175.328 -0.104 0.000 1.097 214 H CA 1.854 57.817 56.048 -0.142 0.000 1.311 214 H CB 0.155 29.809 29.762 -0.180 0.000 1.377 214 H HN 0.425 nan 8.280 nan 0.000 0.504 215 E N 0.294 120.439 120.200 -0.091 0.000 2.204 215 E HA -0.081 4.270 4.350 0.002 0.000 0.195 215 E C 2.381 178.944 176.600 -0.062 0.000 0.990 215 E CA 0.668 57.034 56.400 -0.056 0.000 0.821 215 E CB -0.028 29.708 29.700 0.060 0.000 0.750 215 E HN 0.425 nan 8.360 nan 0.000 0.477 216 S N 0.759 116.412 115.700 -0.078 0.000 2.377 216 S HA 0.026 4.497 4.470 0.002 0.000 0.223 216 S C 2.133 176.678 174.600 -0.092 0.000 1.030 216 S CA 0.346 58.511 58.200 -0.057 0.000 0.970 216 S CB -0.043 63.133 63.200 -0.040 0.000 0.830 216 S HN 0.159 nan 8.310 nan 0.000 0.473 217 L N 1.356 122.490 121.223 -0.150 0.000 2.093 217 L HA -0.068 4.273 4.340 0.002 0.000 0.208 217 L C 2.509 179.247 176.870 -0.220 0.000 1.085 217 L CA 1.171 55.910 54.840 -0.167 0.000 0.755 217 L CB -0.360 41.589 42.059 -0.183 0.000 0.904 217 L HN 0.242 nan 8.230 nan 0.000 0.435 218 K N 0.221 120.414 120.400 -0.344 0.000 2.097 218 K HA -0.173 4.148 4.320 0.002 0.000 0.206 218 K C 2.119 178.584 176.600 -0.225 0.000 1.049 218 K CA 1.289 57.332 56.287 -0.408 0.000 0.933 218 K CB -0.042 32.065 32.500 -0.656 0.000 0.717 218 K HN 0.281 nan 8.250 nan 0.000 0.442 219 A N 0.828 123.605 122.820 -0.070 0.000 1.897 219 A HA -0.022 4.299 4.320 0.002 0.000 0.215 219 A C 2.290 179.871 177.584 -0.004 0.000 1.181 219 A CA 1.562 53.631 52.037 0.053 0.000 0.620 219 A CB -0.707 18.341 19.000 0.080 0.000 0.821 219 A HN 0.432 nan 8.150 nan 0.000 0.443 220 A N 0.033 122.829 122.820 -0.040 0.000 1.902 220 A HA 0.130 4.452 4.320 0.002 0.000 0.217 220 A C 2.472 180.030 177.584 -0.044 0.000 1.181 220 A CA 2.108 54.122 52.037 -0.038 0.000 0.623 220 A CB -0.980 17.992 19.000 -0.047 0.000 0.818 220 A HN 1.062 nan 8.150 nan 0.000 0.443 221 A N -0.732 122.045 122.820 -0.071 0.000 1.969 221 A HA -0.102 4.219 4.320 0.002 0.000 0.218 221 A C 1.952 179.506 177.584 -0.050 0.000 1.169 221 A CA 2.040 54.035 52.037 -0.070 0.000 0.635 221 A CB -0.342 18.596 19.000 -0.103 0.000 0.810 221 A HN 0.529 nan 8.150 nan 0.000 0.445 222 E N -0.178 119.998 120.200 -0.040 0.000 2.170 222 E HA 0.055 4.406 4.350 0.002 0.000 0.191 222 E C 1.744 178.348 176.600 0.006 0.000 0.981 222 E CA 0.533 56.929 56.400 -0.007 0.000 0.830 222 E CB -0.259 29.464 29.700 0.038 0.000 0.775 222 E HN 0.587 nan 8.360 nan 0.000 0.470 223 L N 0.377 121.602 121.223 0.004 0.000 2.217 223 L HA -0.056 4.285 4.340 0.002 0.000 0.211 223 L C 2.241 179.109 176.870 -0.003 0.000 1.107 223 L CA 0.964 55.806 54.840 0.004 0.000 0.783 223 L CB -0.206 41.855 42.059 0.003 0.000 0.919 223 L HN 0.136 nan 8.230 nan 0.000 0.442 224 E N 1.098 121.292 120.200 -0.011 0.000 2.110 224 E HA -0.208 4.143 4.350 0.002 0.000 0.193 224 E C 1.949 178.543 176.600 -0.009 0.000 0.988 224 E CA 1.400 57.792 56.400 -0.012 0.000 0.804 224 E CB 0.034 29.722 29.700 -0.019 0.000 0.745 224 E HN 0.292 nan 8.360 nan 0.000 0.458 225 K N 0.093 120.488 120.400 -0.008 0.000 2.362 225 K HA -0.064 4.257 4.320 0.002 0.000 0.200 225 K C 1.333 177.932 176.600 -0.002 0.000 1.046 225 K CA 1.181 57.464 56.287 -0.006 0.000 0.952 225 K CB 0.048 32.545 32.500 -0.005 0.000 0.753 225 K HN 0.234 nan 8.250 nan 0.000 0.466 226 E N -0.391 119.809 120.200 0.000 0.000 2.463 226 E HA 0.065 4.416 4.350 0.002 0.000 0.193 226 E C 0.666 177.267 176.600 0.001 0.000 1.041 226 E CA 0.179 56.581 56.400 0.002 0.000 0.879 226 E CB 0.698 30.401 29.700 0.005 0.000 0.997 226 E HN 0.439 nan 8.360 nan 0.000 0.478 227 G N 1.788 110.587 108.800 -0.001 0.000 2.176 227 G HA2 -0.286 3.675 3.960 0.002 0.000 0.253 227 G HA3 -0.286 3.675 3.960 0.002 0.000 0.253 227 G C 0.264 175.164 174.900 -0.001 0.000 0.979 227 G CA -0.156 44.943 45.100 -0.001 0.000 0.641 227 G HN 0.256 nan 8.290 nan 0.000 0.530 228 I N 2.129 122.699 120.570 -0.000 0.000 2.312 228 I HA 0.370 4.541 4.170 0.002 0.000 0.291 228 I C 0.755 176.870 176.117 -0.003 0.000 1.031 228 I CA -0.209 61.091 61.300 0.000 0.000 1.293 228 I CB 1.611 39.612 38.000 0.003 0.000 1.403 228 I HN 0.127 nan 8.210 nan 0.000 0.484 229 S N 6.004 121.702 115.700 -0.004 0.000 2.416 229 S HA 0.594 5.065 4.470 0.002 0.000 0.287 229 S C -0.070 174.525 174.600 -0.007 0.000 1.139 229 S CA -0.605 57.591 58.200 -0.006 0.000 1.058 229 S CB 0.230 63.427 63.200 -0.006 0.000 0.967 229 S HN 0.663 nan 8.310 nan 0.000 0.495 230 A N 4.483 127.297 122.820 -0.010 0.000 2.303 230 A HA 0.548 4.869 4.320 0.002 0.000 0.320 230 A C -0.242 177.335 177.584 -0.013 0.000 1.192 230 A CA -0.753 51.277 52.037 -0.011 0.000 0.821 230 A CB 0.711 19.704 19.000 -0.012 0.000 1.188 230 A HN 0.855 nan 8.150 nan 0.000 0.492 231 E N 2.781 122.975 120.200 -0.010 0.000 2.081 231 E HA 0.451 4.803 4.350 0.002 0.000 0.281 231 E C -1.201 175.394 176.600 -0.007 0.000 0.986 231 E CA -0.410 55.985 56.400 -0.009 0.000 0.796 231 E CB 0.896 30.593 29.700 -0.005 0.000 1.085 231 E HN 0.382 nan 8.360 nan 0.000 0.398 232 V N 5.649 125.557 119.914 -0.010 0.000 2.408 232 V HA 0.154 4.275 4.120 0.002 0.000 0.267 232 V C -0.161 175.935 176.094 0.004 0.000 1.047 232 V CA -0.583 61.713 62.300 -0.007 0.000 0.937 232 V CB 1.227 33.038 31.823 -0.019 0.000 0.999 232 V HN 0.502 nan 8.190 nan 0.000 0.472 233 V N 4.403 124.324 119.914 0.013 0.000 2.347 233 V HA 0.325 4.446 4.120 0.002 0.000 0.280 233 V C -0.136 175.981 176.094 0.039 0.000 1.021 233 V CA -0.604 61.710 62.300 0.023 0.000 0.847 233 V CB 1.686 33.521 31.823 0.020 0.000 0.990 233 V HN 0.878 nan 8.190 nan 0.000 0.444 234 D N 4.140 124.567 120.400 0.046 0.000 2.313 234 D HA 0.291 4.933 4.640 0.002 0.000 0.239 234 D C 0.944 177.284 176.300 0.066 0.000 1.142 234 D CA -0.167 53.873 54.000 0.067 0.000 0.847 234 D CB 1.557 42.398 40.800 0.068 0.000 1.082 234 D HN 0.379 nan 8.370 nan 0.000 0.480 235 L N 3.950 125.221 121.223 0.079 0.000 2.046 235 L HA -0.141 4.200 4.340 0.002 0.000 0.208 235 L C 1.957 178.835 176.870 0.014 0.000 1.077 235 L CA 0.661 55.519 54.840 0.031 0.000 0.747 235 L CB -0.238 41.814 42.059 -0.012 0.000 0.896 235 L HN 0.585 nan 8.230 nan 0.000 0.432 236 R N -1.933 118.588 120.500 0.035 0.000 4.108 236 R HA -0.202 4.139 4.340 0.002 0.000 0.432 236 R C -0.025 176.255 176.300 -0.033 0.000 0.892 236 R CA 1.680 57.790 56.100 0.017 0.000 1.711 236 R CB -1.964 28.360 30.300 0.041 0.000 2.361 236 R HN 0.338 nan 8.270 nan 0.000 0.497 237 T N 0.192 114.713 114.554 -0.055 0.000 2.890 237 T HA 0.364 4.715 4.350 0.002 0.000 0.295 237 T C 0.917 175.532 174.700 -0.141 0.000 0.993 237 T CA -0.047 61.999 62.100 -0.089 0.000 0.979 237 T CB 2.300 71.139 68.868 -0.049 0.000 0.967 237 T HN 0.141 nan 8.240 nan 0.000 0.441 238 V N 0.563 120.344 119.914 -0.222 0.000 3.541 238 V HA 0.326 4.447 4.120 0.002 0.000 0.267 238 V C 0.371 176.348 176.094 -0.196 0.000 1.213 238 V CA 0.555 62.676 62.300 -0.297 0.000 1.149 238 V CB -0.382 31.128 31.823 -0.521 0.000 0.822 238 V HN 0.693 nan 8.190 nan 0.000 0.462 239 Q N 1.412 121.127 119.800 -0.141 0.000 2.371 239 Q HA 0.481 4.822 4.340 0.002 0.000 0.244 239 Q C -3.249 172.710 176.000 -0.067 0.000 0.882 239 Q CA -1.323 54.422 55.803 -0.097 0.000 0.866 239 Q CB 2.667 31.349 28.738 -0.093 0.000 1.399 239 Q HN 0.296 nan 8.270 nan 0.000 0.432 240 P HA 0.239 nan 4.420 nan 0.000 0.279 240 P C -0.547 176.721 177.300 -0.053 0.000 1.252 240 P CA -0.568 62.503 63.100 -0.048 0.000 0.811 240 P CB 0.915 32.597 31.700 -0.030 0.000 1.035 241 L N 1.750 122.941 121.223 -0.053 0.000 2.417 241 L HA 0.149 4.490 4.340 0.002 0.000 0.268 241 L C 0.983 177.835 176.870 -0.030 0.000 1.158 241 L CA 0.506 55.316 54.840 -0.050 0.000 0.819 241 L CB -0.518 41.511 42.059 -0.049 0.000 1.112 241 L HN 0.448 nan 8.230 nan 0.000 0.458 242 D N 2.445 122.831 120.400 -0.024 0.000 2.517 242 D HA 0.065 4.706 4.640 0.002 0.000 0.220 242 D C 1.338 177.633 176.300 -0.009 0.000 1.158 242 D CA -0.316 53.677 54.000 -0.011 0.000 0.992 242 D CB 0.388 41.187 40.800 -0.003 0.000 1.058 242 D HN 0.225 nan 8.370 nan 0.000 0.516 243 I N 1.984 122.547 120.570 -0.011 0.000 2.163 243 I HA -0.229 3.942 4.170 0.002 0.000 0.243 243 I C 2.115 178.229 176.117 -0.005 0.000 1.085 243 I CA 0.994 62.288 61.300 -0.009 0.000 1.347 243 I CB -0.912 37.083 38.000 -0.010 0.000 1.044 243 I HN 0.403 nan 8.210 nan 0.000 0.408 244 E N 1.138 121.337 120.200 -0.002 0.000 2.049 244 E HA -0.213 4.139 4.350 0.002 0.000 0.198 244 E C 2.151 178.752 176.600 0.002 0.000 1.007 244 E CA 2.579 58.979 56.400 0.000 0.000 0.809 244 E CB -0.255 29.447 29.700 0.002 0.000 0.749 244 E HN 0.403 nan 8.360 nan 0.000 0.450 245 T N 0.605 115.161 114.554 0.003 0.000 2.737 245 T HA -0.064 4.287 4.350 0.002 0.000 0.265 245 T C 1.964 176.667 174.700 0.003 0.000 1.038 245 T CA 1.437 63.540 62.100 0.005 0.000 1.144 245 T CB -0.318 68.555 68.868 0.010 0.000 0.866 245 T HN 0.151 nan 8.240 nan 0.000 0.434 246 I N 0.819 121.390 120.570 0.001 0.000 2.118 246 I HA -0.195 3.976 4.170 0.002 0.000 0.241 246 I C 2.281 178.396 176.117 -0.002 0.000 1.070 246 I CA 1.614 62.914 61.300 -0.000 0.000 1.327 246 I CB -0.456 37.542 38.000 -0.004 0.000 1.034 246 I HN 0.224 nan 8.210 nan 0.000 0.405 247 I N 0.536 121.104 120.570 -0.004 0.000 2.394 247 I HA -0.153 4.018 4.170 0.002 0.000 0.251 247 I C 2.670 178.785 176.117 -0.003 0.000 1.136 247 I CA 1.292 62.589 61.300 -0.004 0.000 1.425 247 I CB -0.873 37.124 38.000 -0.005 0.000 1.079 247 I HN 0.269 nan 8.210 nan 0.000 0.425 248 G N -0.115 108.685 108.800 -0.001 0.000 2.442 248 G HA2 -0.292 3.669 3.960 0.002 0.000 0.219 248 G HA3 -0.292 3.669 3.960 0.002 0.000 0.219 248 G C 1.787 176.686 174.900 -0.000 0.000 1.141 248 G CA 1.146 46.246 45.100 0.000 0.000 0.763 248 G HN 0.381 nan 8.290 nan 0.000 0.554 249 S N -0.643 115.057 115.700 -0.000 0.000 2.387 249 S HA -0.035 4.437 4.470 0.002 0.000 0.226 249 S C 2.480 177.078 174.600 -0.003 0.000 1.026 249 S CA 1.235 59.434 58.200 -0.001 0.000 0.972 249 S CB -0.154 63.046 63.200 0.001 0.000 0.814 249 S HN 0.112 nan 8.310 nan 0.000 0.477 250 V N 1.804 121.715 119.914 -0.004 0.000 2.453 250 V HA -0.069 4.052 4.120 0.002 0.000 0.247 250 V C 2.352 178.442 176.094 -0.006 0.000 1.048 250 V CA 1.765 64.061 62.300 -0.007 0.000 1.049 250 V CB -0.697 31.119 31.823 -0.011 0.000 0.672 250 V HN 0.509 nan 8.190 nan 0.000 0.457 251 E N -0.001 120.196 120.200 -0.005 0.000 2.153 251 E HA -0.256 4.095 4.350 0.002 0.000 0.194 251 E C 2.233 178.833 176.600 -0.002 0.000 0.988 251 E CA 1.217 57.615 56.400 -0.003 0.000 0.811 251 E CB -0.069 29.630 29.700 -0.002 0.000 0.746 251 E HN 0.532 nan 8.360 nan 0.000 0.466 252 K N 0.428 120.827 120.400 -0.001 0.000 2.076 252 K HA -0.096 4.225 4.320 0.002 0.000 0.204 252 K C 2.304 178.903 176.600 -0.000 0.000 1.051 252 K CA 1.671 57.958 56.287 -0.001 0.000 0.949 252 K CB 0.077 32.576 32.500 -0.001 0.000 0.726 252 K HN 0.148 nan 8.250 nan 0.000 0.443 253 T N -3.424 111.129 114.554 -0.002 0.000 2.894 253 T HA 0.136 4.487 4.350 0.002 0.000 0.258 253 T C 1.595 176.295 174.700 -0.001 0.000 1.043 253 T CA 1.033 63.132 62.100 -0.001 0.000 1.141 253 T CB -0.122 68.744 68.868 -0.003 0.000 0.873 253 T HN 0.404 nan 8.240 nan 0.000 0.449 254 G N 1.571 110.369 108.800 -0.004 0.000 2.199 254 G HA2 -0.214 3.747 3.960 0.002 0.000 0.254 254 G HA3 -0.214 3.747 3.960 0.002 0.000 0.254 254 G C 0.170 175.064 174.900 -0.011 0.000 0.982 254 G CA 0.071 45.169 45.100 -0.004 0.000 0.632 254 G HN 0.796 nan 8.290 nan 0.000 0.529 255 R N -0.282 120.210 120.500 -0.014 0.000 2.651 255 R HA 0.771 5.112 4.340 0.002 0.000 0.278 255 R C -0.512 175.772 176.300 -0.026 0.000 1.010 255 R CA -0.027 56.058 56.100 -0.025 0.000 0.896 255 R CB 2.221 32.512 30.300 -0.014 0.000 1.211 255 R HN 0.955 nan 8.270 nan 0.000 0.456 256 A N 2.745 125.542 122.820 -0.038 0.000 2.594 256 A HA 0.767 5.088 4.320 0.002 0.000 0.295 256 A C -1.174 176.388 177.584 -0.037 0.000 1.071 256 A CA -0.812 51.207 52.037 -0.030 0.000 0.685 256 A CB 1.420 20.406 19.000 -0.024 0.000 1.285 256 A HN 0.769 nan 8.150 nan 0.000 0.405 257 I N -1.350 119.205 120.570 -0.025 0.000 2.865 257 I HA 0.875 5.046 4.170 0.002 0.000 0.302 257 I C -1.426 174.684 176.117 -0.011 0.000 1.140 257 I CA -1.212 60.073 61.300 -0.026 0.000 1.021 257 I CB 2.278 40.261 38.000 -0.027 0.000 1.233 257 I HN 0.291 nan 8.210 nan 0.000 0.427 258 V N 5.090 124.999 119.914 -0.008 0.000 2.448 258 V HA 0.476 4.597 4.120 0.002 0.000 0.295 258 V C -0.118 175.981 176.094 0.008 0.000 1.025 258 V CA -0.634 61.675 62.300 0.016 0.000 0.859 258 V CB 1.636 33.476 31.823 0.028 0.000 0.988 258 V HN 0.567 nan 8.190 nan 0.000 0.431 259 V N 6.055 125.975 119.914 0.009 0.000 2.384 259 V HA 0.597 4.718 4.120 0.002 0.000 0.287 259 V C -0.166 175.880 176.094 -0.080 0.000 1.020 259 V CA -0.427 61.852 62.300 -0.034 0.000 0.850 259 V CB 1.422 33.217 31.823 -0.046 0.000 0.987 259 V HN 1.053 nan 8.190 nan 0.000 0.436 260 Q N 2.361 122.100 119.800 -0.102 0.000 2.421 260 Q HA 0.543 4.884 4.340 0.002 0.000 0.280 260 Q C 0.269 176.188 176.000 -0.137 0.000 1.085 260 Q CA -0.755 54.927 55.803 -0.203 0.000 0.807 260 Q CB 2.508 31.241 28.738 -0.008 0.000 1.405 260 Q HN 0.584 nan 8.270 nan 0.000 0.419 261 E N 1.309 121.433 120.200 -0.126 0.000 2.170 261 E HA 0.098 4.450 4.350 0.002 0.000 0.191 261 E C 0.245 176.908 176.600 0.106 0.000 0.981 261 E CA 0.662 57.077 56.400 0.024 0.000 0.830 261 E CB 0.158 29.944 29.700 0.143 0.000 0.775 261 E HN 0.692 nan 8.360 nan 0.000 0.470 262 A N 1.102 124.000 122.820 0.130 0.000 2.475 262 A HA 0.032 4.354 4.320 0.002 0.000 0.239 262 A C -0.074 177.578 177.584 0.113 0.000 1.087 262 A CA -0.233 51.919 52.037 0.191 0.000 0.779 262 A CB 0.189 19.298 19.000 0.182 0.000 1.036 262 A HN 0.239 nan 8.150 nan 0.000 0.506 263 Q N -0.491 119.412 119.800 0.172 0.000 2.428 263 Q HA 0.174 4.515 4.340 0.002 0.000 0.276 263 Q C 1.429 177.454 176.000 0.041 0.000 1.059 263 Q CA 0.585 56.445 55.803 0.095 0.000 0.923 263 Q CB 0.281 29.131 28.738 0.186 0.000 1.283 263 Q HN 0.733 nan 8.270 nan 0.000 0.447 264 R N 1.218 121.714 120.500 -0.007 0.000 2.139 264 R HA -0.254 4.087 4.340 0.002 0.000 0.243 264 R C 1.434 177.747 176.300 0.022 0.000 1.145 264 R CA 2.116 58.212 56.100 -0.007 0.000 0.976 264 R CB 0.104 30.387 30.300 -0.029 0.000 0.866 264 R HN 0.811 nan 8.270 nan 0.000 0.449 265 Q N -1.169 118.654 119.800 0.039 0.000 2.403 265 Q HA 0.233 4.574 4.340 0.002 0.000 0.203 265 Q C 0.330 176.364 176.000 0.057 0.000 0.932 265 Q CA 0.339 56.168 55.803 0.044 0.000 0.945 265 Q CB 0.560 29.326 28.738 0.047 0.000 1.045 265 Q HN 0.272 nan 8.270 nan 0.000 0.511 266 A N 0.576 123.440 122.820 0.074 0.000 3.200 266 A HA 0.808 5.129 4.320 0.002 0.000 0.208 266 A C 0.757 178.394 177.584 0.089 0.000 1.360 266 A CA 0.004 52.094 52.037 0.088 0.000 0.892 266 A CB -0.157 18.916 19.000 0.122 0.000 1.600 266 A HN 0.470 nan 8.150 nan 0.000 0.501 267 G N -1.249 107.616 108.800 0.108 0.000 2.575 267 G HA2 -0.021 3.941 3.960 0.002 0.000 0.267 267 G HA3 -0.021 3.941 3.960 0.002 0.000 0.267 267 G C 0.223 175.169 174.900 0.078 0.000 1.264 267 G CA 1.430 46.614 45.100 0.141 0.000 0.935 267 G HN 2.164 nan 8.290 nan 0.000 0.568 268 I N -3.312 117.307 120.570 0.082 0.000 4.310 268 I HA 0.736 4.908 4.170 0.002 0.000 0.328 268 I C 2.111 178.242 176.117 0.024 0.000 1.406 268 I CA 1.046 62.343 61.300 -0.005 0.000 1.174 268 I CB -0.070 37.851 38.000 -0.131 0.000 1.279 268 I HN 1.146 nan 8.210 nan 0.000 0.471 269 A N 1.768 124.639 122.820 0.085 0.000 1.917 269 A HA -0.021 4.300 4.320 0.002 0.000 0.219 269 A C 2.546 180.146 177.584 0.026 0.000 1.182 269 A CA 2.390 54.469 52.037 0.070 0.000 0.633 269 A CB -1.020 18.024 19.000 0.073 0.000 0.819 269 A HN 0.618 nan 8.150 nan 0.000 0.448 270 A N 0.057 122.888 122.820 0.019 0.000 1.940 270 A HA -0.239 4.082 4.320 0.002 0.000 0.219 270 A C 1.964 179.546 177.584 -0.003 0.000 1.176 270 A CA 2.201 54.241 52.037 0.005 0.000 0.631 270 A CB -0.767 18.236 19.000 0.006 0.000 0.814 270 A HN 0.639 nan 8.150 nan 0.000 0.446 271 N N -0.173 118.523 118.700 -0.006 0.000 2.166 271 N HA -0.117 4.624 4.740 0.002 0.000 0.186 271 N C 1.416 176.915 175.510 -0.018 0.000 1.019 271 N CA 1.681 54.721 53.050 -0.016 0.000 0.856 271 N CB -0.265 38.206 38.487 -0.027 0.000 0.993 271 N HN 0.173 nan 8.380 nan 0.000 0.426 272 V N -0.332 119.573 119.914 -0.015 0.000 2.307 272 V HA -0.169 3.952 4.120 0.002 0.000 0.245 272 V C 2.302 178.389 176.094 -0.012 0.000 1.045 272 V CA 1.324 63.616 62.300 -0.013 0.000 1.024 272 V CB -0.552 31.270 31.823 -0.002 0.000 0.651 272 V HN 0.163 nan 8.190 nan 0.000 0.449 273 V N 0.547 120.455 119.914 -0.010 0.000 2.282 273 V HA -0.316 3.806 4.120 0.002 0.000 0.249 273 V C 2.746 178.829 176.094 -0.018 0.000 1.057 273 V CA 2.231 64.521 62.300 -0.017 0.000 1.032 273 V CB -1.245 30.567 31.823 -0.018 0.000 0.645 273 V HN 0.571 nan 8.190 nan 0.000 0.447 274 A N -0.728 122.083 122.820 -0.015 0.000 1.940 274 A HA -0.213 4.108 4.320 0.002 0.000 0.219 274 A C 2.211 179.786 177.584 -0.015 0.000 1.176 274 A CA 1.706 53.734 52.037 -0.015 0.000 0.631 274 A CB -0.385 18.607 19.000 -0.012 0.000 0.814 274 A HN 0.553 nan 8.150 nan 0.000 0.446 275 E N -0.185 120.006 120.200 -0.015 0.000 2.107 275 E HA -0.113 4.238 4.350 0.002 0.000 0.191 275 E C 2.041 178.633 176.600 -0.014 0.000 0.982 275 E CA 0.751 57.142 56.400 -0.015 0.000 0.809 275 E CB -0.280 29.410 29.700 -0.016 0.000 0.756 275 E HN 0.564 nan 8.360 nan 0.000 0.459 276 I N 1.547 122.108 120.570 -0.016 0.000 2.110 276 I HA -0.247 3.925 4.170 0.002 0.000 0.236 276 I C 1.742 177.848 176.117 -0.018 0.000 1.068 276 I CA 1.209 62.499 61.300 -0.017 0.000 1.333 276 I CB -1.552 36.436 38.000 -0.021 0.000 1.054 276 I HN 0.075 nan 8.210 nan 0.000 0.402 277 N N 0.424 119.111 118.700 -0.022 0.000 2.417 277 N HA -0.243 4.499 4.740 0.002 0.000 0.187 277 N C 1.738 177.239 175.510 -0.015 0.000 1.027 277 N CA 1.096 54.133 53.050 -0.022 0.000 0.891 277 N CB -0.081 38.391 38.487 -0.025 0.000 0.956 277 N HN 0.491 nan 8.380 nan 0.000 0.442 278 E N 0.145 120.337 120.200 -0.013 0.000 2.216 278 E HA 0.071 4.422 4.350 0.002 0.000 0.192 278 E C 1.602 178.196 176.600 -0.009 0.000 0.973 278 E CA 0.313 56.707 56.400 -0.010 0.000 0.851 278 E CB 0.356 30.050 29.700 -0.010 0.000 0.804 278 E HN 0.295 nan 8.360 nan 0.000 0.477 279 R N -0.666 119.828 120.500 -0.009 0.000 2.221 279 R HA 0.300 4.641 4.340 0.002 0.000 0.195 279 R C 0.897 177.192 176.300 -0.007 0.000 0.956 279 R CA 0.699 56.795 56.100 -0.008 0.000 1.064 279 R CB 0.717 31.013 30.300 -0.008 0.000 1.049 279 R HN -0.064 nan 8.270 nan 0.000 0.534 280 A N 0.750 123.565 122.820 -0.009 0.000 2.749 280 A HA 0.178 4.499 4.320 0.002 0.000 0.299 280 A C 0.965 178.543 177.584 -0.011 0.000 1.105 280 A CA -0.306 51.725 52.037 -0.009 0.000 0.987 280 A CB -0.044 18.951 19.000 -0.010 0.000 1.180 280 A HN 0.148 nan 8.150 nan 0.000 0.528 281 I N -0.427 120.137 120.570 -0.010 0.000 2.315 281 I HA -0.133 4.038 4.170 0.002 0.000 0.248 281 I C 1.720 177.833 176.117 -0.007 0.000 1.117 281 I CA 1.504 62.798 61.300 -0.011 0.000 1.404 281 I CB -0.027 37.968 38.000 -0.009 0.000 1.071 281 I HN 0.473 nan 8.210 nan 0.000 0.419 282 L N -0.591 120.630 121.223 -0.003 0.000 2.610 282 L HA -0.005 4.336 4.340 0.002 0.000 0.232 282 L C 1.771 178.642 176.870 0.001 0.000 1.149 282 L CA 0.441 55.282 54.840 0.001 0.000 0.872 282 L CB -0.521 41.539 42.059 0.001 0.000 0.992 282 L HN 0.131 nan 8.230 nan 0.000 0.447 283 S N -0.712 114.986 115.700 -0.002 0.000 2.511 283 S HA 0.247 4.718 4.470 0.002 0.000 0.214 283 S C 0.749 175.346 174.600 -0.004 0.000 0.997 283 S CA -0.299 57.900 58.200 -0.002 0.000 0.908 283 S CB 0.308 63.506 63.200 -0.004 0.000 0.803 283 S HN 0.164 nan 8.310 nan 0.000 0.504 284 L N 2.574 123.792 121.223 -0.009 0.000 2.361 284 L HA 0.210 4.552 4.340 0.002 0.000 0.278 284 L C 0.915 177.782 176.870 -0.004 0.000 1.113 284 L CA 0.124 54.953 54.840 -0.018 0.000 0.849 284 L CB 0.583 42.620 42.059 -0.038 0.000 1.155 284 L HN 0.221 nan 8.230 nan 0.000 0.452 285 E N 2.693 122.895 120.200 0.003 0.000 2.474 285 E HA 0.318 4.669 4.350 0.002 0.000 0.195 285 E C -0.032 176.605 176.600 0.061 0.000 1.039 285 E CA -0.148 56.277 56.400 0.043 0.000 0.881 285 E CB 0.741 30.469 29.700 0.048 0.000 0.970 285 E HN 0.684 nan 8.360 nan 0.000 0.486 286 A N 1.830 124.615 122.820 -0.060 0.000 2.599 286 A HA 0.413 4.735 4.320 0.002 0.000 0.294 286 A C -2.844 174.534 177.584 -0.343 0.000 1.055 286 A CA -1.344 50.515 52.037 -0.296 0.000 0.683 286 A CB 0.911 19.773 19.000 -0.229 0.000 1.278 286 A HN -0.155 nan 8.150 nan 0.000 0.412 287 P HA 0.285 nan 4.420 nan 0.000 0.271 287 P C -0.221 176.942 177.300 -0.228 0.000 1.216 287 P CA 0.071 62.977 63.100 -0.324 0.000 0.776 287 P CB 0.707 32.193 31.700 -0.357 0.000 0.881 288 V N 4.615 124.445 119.914 -0.139 0.000 2.397 288 V HA 0.041 4.162 4.120 0.002 0.000 0.262 288 V C 0.890 176.932 176.094 -0.086 0.000 1.047 288 V CA 0.161 62.404 62.300 -0.095 0.000 1.003 288 V CB -0.616 31.170 31.823 -0.062 0.000 1.037 288 V HN 0.355 nan 8.190 nan 0.000 0.480 289 L N 5.995 127.168 121.223 -0.084 0.000 2.379 289 L HA 0.610 4.951 4.340 0.002 0.000 0.269 289 L C 0.409 177.252 176.870 -0.046 0.000 1.084 289 L CA -0.669 54.131 54.840 -0.067 0.000 0.802 289 L CB 1.296 43.314 42.059 -0.069 0.000 1.175 289 L HN 0.526 nan 8.230 nan 0.000 0.448 290 R N 0.878 121.354 120.500 -0.040 0.000 2.589 290 R HA 0.589 4.930 4.340 0.002 0.000 0.293 290 R C -1.224 175.050 176.300 -0.043 0.000 0.963 290 R CA -0.748 55.333 56.100 -0.032 0.000 0.905 290 R CB 2.293 32.580 30.300 -0.022 0.000 1.144 290 R HN 0.274 nan 8.270 nan 0.000 0.459 291 V N 2.558 122.445 119.914 -0.045 0.000 2.357 291 V HA 0.708 4.829 4.120 0.002 0.000 0.284 291 V C -0.311 175.736 176.094 -0.079 0.000 1.018 291 V CA -0.247 62.013 62.300 -0.067 0.000 0.841 291 V CB 1.124 32.908 31.823 -0.065 0.000 0.991 291 V HN 0.982 nan 8.190 nan 0.000 0.437 292 A N 4.265 127.020 122.820 -0.108 0.000 2.583 292 A HA 0.990 5.311 4.320 0.002 0.000 0.289 292 A C -0.302 177.138 177.584 -0.238 0.000 1.151 292 A CA -0.190 51.768 52.037 -0.132 0.000 0.695 292 A CB 1.387 20.340 19.000 -0.080 0.000 1.290 292 A HN 1.187 nan 8.150 nan 0.000 0.419 293 A N 0.324 122.942 122.820 -0.337 0.000 2.287 293 A HA 0.741 5.062 4.320 0.002 0.000 0.273 293 A C -2.564 174.701 177.584 -0.531 0.000 1.091 293 A CA -1.383 50.230 52.037 -0.707 0.000 0.817 293 A CB -0.596 17.663 19.000 -1.235 0.000 1.069 293 A HN 0.497 nan 8.150 nan 0.000 0.492 294 P HA 0.126 nan 4.420 nan 0.000 0.272 294 P C -0.762 176.535 177.300 -0.006 0.000 1.223 294 P CA -0.174 62.771 63.100 -0.258 0.000 0.784 294 P CB 0.359 31.933 31.700 -0.211 0.000 0.923 295 D N 0.882 121.310 120.400 0.047 0.000 2.941 295 D HA 0.036 4.677 4.640 0.002 0.000 0.236 295 D C 0.622 177.020 176.300 0.163 0.000 1.147 295 D CA 0.637 54.701 54.000 0.106 0.000 0.975 295 D CB -0.690 40.146 40.800 0.061 0.000 1.162 295 D HN 0.370 nan 8.370 nan 0.000 0.444 296 T N -4.059 110.665 114.554 0.283 0.000 2.926 296 T HA 0.484 4.835 4.350 0.002 0.000 0.289 296 T C 0.380 175.209 174.700 0.215 0.000 1.054 296 T CA -0.846 61.398 62.100 0.241 0.000 1.015 296 T CB 1.541 70.573 68.868 0.274 0.000 1.167 296 T HN -0.181 nan 8.240 nan 0.000 0.526 297 V N 1.612 121.573 119.914 0.078 0.000 2.999 297 V HA 0.096 4.218 4.120 0.002 0.000 0.307 297 V C 0.392 176.391 176.094 -0.158 0.000 1.084 297 V CA -0.454 61.850 62.300 0.007 0.000 1.155 297 V CB -0.377 31.417 31.823 -0.048 0.000 0.975 297 V HN 0.852 nan 8.190 nan 0.000 0.490 298 Y N 6.443 126.570 120.300 -0.289 0.000 2.904 298 Y HA 0.047 4.598 4.550 0.002 0.000 0.336 298 Y C -1.540 173.911 175.900 -0.748 0.000 1.263 298 Y CA -1.124 56.612 58.100 -0.605 0.000 1.547 298 Y CB 0.248 38.499 38.460 -0.349 0.000 1.272 298 Y HN 0.476 nan 8.280 nan 0.000 0.596 299 P HA 0.007 nan 4.420 nan 0.000 0.271 299 P C -0.922 176.086 177.300 -0.487 0.000 1.218 299 P CA 0.083 62.603 63.100 -0.967 0.000 0.780 299 P CB 0.407 31.421 31.700 -1.142 0.000 0.901 300 F N 0.923 120.716 119.950 -0.261 0.000 2.578 300 F HA 0.075 4.603 4.527 0.002 0.000 0.376 300 F C 2.110 177.820 175.800 -0.150 0.000 1.085 300 F CA 0.420 58.339 58.000 -0.134 0.000 1.260 300 F CB -0.090 38.856 39.000 -0.090 0.000 1.095 300 F HN 0.433 nan 8.300 nan 0.000 0.573 301 A N 2.807 125.653 122.820 0.044 0.000 2.001 301 A HA -0.309 4.012 4.320 0.002 0.000 0.224 301 A C 2.129 179.556 177.584 -0.262 0.000 1.203 301 A CA 1.971 53.950 52.037 -0.097 0.000 0.667 301 A CB -0.487 18.524 19.000 0.019 0.000 0.823 301 A HN 0.786 nan 8.150 nan 0.000 0.473 302 Q N -1.531 118.253 119.800 -0.026 0.000 2.311 302 Q HA 0.101 4.443 4.340 0.002 0.000 0.203 302 Q C 2.028 178.028 176.000 -0.001 0.000 0.954 302 Q CA 1.153 56.980 55.803 0.039 0.000 0.885 302 Q CB -0.354 28.442 28.738 0.097 0.000 0.963 302 Q HN 0.728 nan 8.270 nan 0.000 0.471 303 A N 0.438 123.241 122.820 -0.028 0.000 2.275 303 A HA -0.000 4.321 4.320 0.002 0.000 0.212 303 A C 1.683 179.244 177.584 -0.039 0.000 1.201 303 A CA 0.015 52.043 52.037 -0.015 0.000 0.843 303 A CB -0.031 18.968 19.000 -0.002 0.000 0.873 303 A HN 0.243 nan 8.150 nan 0.000 0.492 304 E N 0.161 120.288 120.200 -0.122 0.000 2.049 304 E HA -0.185 4.167 4.350 0.002 0.000 0.198 304 E C 2.053 178.690 176.600 0.061 0.000 1.007 304 E CA 1.648 57.998 56.400 -0.084 0.000 0.809 304 E CB -0.155 29.468 29.700 -0.128 0.000 0.749 304 E HN 0.580 nan 8.360 nan 0.000 0.450 305 S N 0.360 116.093 115.700 0.054 0.000 2.374 305 S HA -0.173 4.299 4.470 0.002 0.000 0.227 305 S C 2.257 176.903 174.600 0.077 0.000 1.037 305 S CA 1.573 59.821 58.200 0.081 0.000 1.024 305 S CB -0.254 62.997 63.200 0.085 0.000 0.861 305 S HN 0.337 nan 8.310 nan 0.000 0.456 306 V N -2.451 117.514 119.914 0.085 0.000 3.306 306 V HA 0.139 4.261 4.120 0.002 0.000 0.264 306 V C 1.521 177.680 176.094 0.107 0.000 1.149 306 V CA 0.703 63.047 62.300 0.073 0.000 1.143 306 V CB -0.747 31.115 31.823 0.065 0.000 0.767 306 V HN 0.658 nan 8.190 nan 0.000 0.476 307 W N 0.606 121.863 121.300 -0.072 0.000 2.699 307 W HA 0.438 5.099 4.660 0.002 0.000 0.267 307 W C 0.745 177.211 176.519 -0.089 0.000 1.182 307 W CA -0.262 57.028 57.345 -0.092 0.000 1.453 307 W CB 0.362 29.736 29.460 -0.142 0.000 1.054 307 W HN 0.078 nan 8.180 nan 0.000 0.595 308 L N 3.570 124.942 121.223 0.248 0.000 2.455 308 L HA 0.171 4.512 4.340 0.002 0.000 0.272 308 L C -1.853 174.992 176.870 -0.042 0.000 1.174 308 L CA -1.749 53.166 54.840 0.125 0.000 0.869 308 L CB 0.066 42.257 42.059 0.220 0.000 1.130 308 L HN -0.244 nan 8.230 nan 0.000 0.474 309 P HA 0.082 nan 4.420 nan 0.000 0.267 309 P C -1.271 175.998 177.300 -0.052 0.000 1.205 309 P CA -0.200 62.829 63.100 -0.119 0.000 0.765 309 P CB 0.581 32.197 31.700 -0.140 0.000 0.828 310 N N 1.389 120.046 118.700 -0.071 0.000 3.091 310 N HA 0.295 5.036 4.740 0.002 0.000 0.329 310 N C 0.615 176.095 175.510 -0.050 0.000 1.430 310 N CA -0.934 52.103 53.050 -0.023 0.000 0.755 310 N CB -0.133 38.338 38.487 -0.026 0.000 1.626 310 N HN 0.235 nan 8.380 nan 0.000 0.614 311 F N -0.728 119.192 119.950 -0.050 0.000 2.216 311 F HA 0.190 4.719 4.527 0.002 0.000 0.300 311 F C 1.437 177.204 175.800 -0.054 0.000 1.085 311 F CA 0.902 58.862 58.000 -0.067 0.000 1.326 311 F CB -0.490 38.457 39.000 -0.089 0.000 1.027 311 F HN 0.330 nan 8.300 nan 0.000 0.497 312 K N 0.508 120.383 120.400 -0.876 0.000 2.147 312 K HA -0.135 4.186 4.320 0.002 0.000 0.205 312 K C 1.574 178.016 176.600 -0.262 0.000 1.049 312 K CA 1.528 57.463 56.287 -0.587 0.000 0.936 312 K CB -0.356 31.758 32.500 -0.644 0.000 0.722 312 K HN 0.334 nan 8.250 nan 0.000 0.446 313 D N 0.293 120.562 120.400 -0.218 0.000 2.149 313 D HA -0.093 4.548 4.640 0.002 0.000 0.201 313 D C 1.897 178.142 176.300 -0.092 0.000 0.972 313 D CA 0.936 54.854 54.000 -0.137 0.000 0.835 313 D CB 0.014 40.735 40.800 -0.133 0.000 0.966 313 D HN -0.032 nan 8.370 nan 0.000 0.476 314 V N 1.690 121.561 119.914 -0.071 0.000 2.548 314 V HA -0.152 3.969 4.120 0.002 0.000 0.249 314 V C 2.469 178.551 176.094 -0.020 0.000 1.055 314 V CA 0.702 62.981 62.300 -0.033 0.000 1.065 314 V CB -0.094 31.725 31.823 -0.006 0.000 0.681 314 V HN 0.151 nan 8.190 nan 0.000 0.462 315 I N 0.371 120.930 120.570 -0.019 0.000 2.142 315 I HA -0.227 3.944 4.170 0.002 0.000 0.240 315 I C 2.561 178.665 176.117 -0.021 0.000 1.078 315 I CA 1.911 63.208 61.300 -0.004 0.000 1.343 315 I CB -0.988 37.013 38.000 0.002 0.000 1.046 315 I HN 0.477 nan 8.210 nan 0.000 0.405 316 E N 0.713 120.887 120.200 -0.044 0.000 2.038 316 E HA -0.217 4.134 4.350 0.002 0.000 0.195 316 E C 2.072 178.656 176.600 -0.027 0.000 1.000 316 E CA 2.264 58.641 56.400 -0.039 0.000 0.803 316 E CB 0.100 29.765 29.700 -0.057 0.000 0.750 316 E HN 0.387 nan 8.360 nan 0.000 0.448 317 T N 0.530 115.064 114.554 -0.034 0.000 2.821 317 T HA -0.073 4.278 4.350 0.002 0.000 0.267 317 T C 1.821 176.511 174.700 -0.017 0.000 1.046 317 T CA 1.080 63.163 62.100 -0.027 0.000 1.139 317 T CB -0.241 68.603 68.868 -0.039 0.000 0.871 317 T HN 0.334 nan 8.240 nan 0.000 0.454 318 A N 1.891 124.702 122.820 -0.015 0.000 1.902 318 A HA -0.121 4.200 4.320 0.002 0.000 0.217 318 A C 2.265 179.850 177.584 0.003 0.000 1.181 318 A CA 1.528 53.560 52.037 -0.008 0.000 0.623 318 A CB -0.404 18.593 19.000 -0.006 0.000 0.818 318 A HN 0.449 nan 8.150 nan 0.000 0.443 319 K N -0.384 120.018 120.400 0.004 0.000 2.057 319 K HA -0.137 4.184 4.320 0.002 0.000 0.206 319 K C 2.190 178.805 176.600 0.026 0.000 1.050 319 K CA 1.532 57.826 56.287 0.012 0.000 0.935 319 K CB -0.148 32.355 32.500 0.006 0.000 0.715 319 K HN 0.496 nan 8.250 nan 0.000 0.439 320 K N 1.082 121.496 120.400 0.025 0.000 2.103 320 K HA -0.142 4.179 4.320 0.002 0.000 0.207 320 K C 1.869 178.521 176.600 0.086 0.000 1.048 320 K CA 1.123 57.440 56.287 0.050 0.000 0.930 320 K CB 0.088 32.609 32.500 0.036 0.000 0.716 320 K HN -0.065 nan 8.250 nan 0.000 0.444 321 V N 1.163 121.104 119.914 0.046 0.000 2.379 321 V HA -0.238 3.883 4.120 0.002 0.000 0.245 321 V C 2.419 178.562 176.094 0.082 0.000 1.044 321 V CA 1.332 63.654 62.300 0.035 0.000 1.036 321 V CB -0.288 31.521 31.823 -0.024 0.000 0.664 321 V HN 0.387 nan 8.190 nan 0.000 0.453 322 M N 0.223 119.857 119.600 0.057 0.000 2.117 322 M HA -0.104 4.377 4.480 0.002 0.000 0.262 322 M C 1.650 177.997 176.300 0.078 0.000 1.065 322 M CA 1.489 56.823 55.300 0.056 0.000 1.114 322 M CB -1.330 31.289 32.600 0.032 0.000 1.361 322 M HN 0.370 nan 8.290 nan 0.000 0.408 323 N N -0.242 118.505 118.700 0.079 0.000 2.434 323 N HA 0.040 4.781 4.740 0.002 0.000 0.196 323 N C 0.202 175.763 175.510 0.086 0.000 1.183 323 N CA 0.038 53.126 53.050 0.062 0.000 0.849 323 N CB -0.103 38.406 38.487 0.037 0.000 0.992 323 N HN 0.205 nan 8.380 nan 0.000 0.460 324 F N 0.000 119.945 119.950 -0.008 0.000 2.286 324 F HA 0.000 4.528 4.527 0.002 0.000 0.279 324 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 324 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574