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 1tcv_1_B DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GSGLGKLADG VKDKITIPYT DATA SEQUENCE KIPNFPQTSX XXXSGNLIFG TLSGRKVVVM QGRFHMYEGY SNDTVALPIR DATA SEQUENCE VMKLLGVKIL MVSNAAGGLN RSLKLGDFVI LKDHIYLPGL GLNNILVGPN DATA SEQUENCE QEAFGTRFPA LSNAYDRDLR KLAVQVAEEN GFGNLVHQGV YVMNGGPCYE DATA SEQUENCE TPAECTMLLN MGCDVVGMST IPEVVIARHC GIQVFAVSLV TNISVLDVES DATA SEQUENCE XXXXXXEEVL ATGAQRAELM QSWFEKIIEK LPKD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.558 174.600 -0.069 0.000 1.055 4 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 4 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 5 V N 1.149 121.006 119.914 -0.096 0.000 2.628 5 V HA 0.860 4.980 4.120 0.000 0.000 0.306 5 V C -0.044 175.994 176.094 -0.094 0.000 1.045 5 V CA -0.516 61.736 62.300 -0.081 0.000 0.905 5 V CB 0.885 32.663 31.823 -0.075 0.000 0.997 5 V HN 0.169 nan 8.190 nan 0.000 0.436 6 T N 3.979 118.493 114.554 -0.067 0.000 2.934 6 T HA 0.341 4.691 4.350 0.000 0.000 0.306 6 T C 0.923 175.579 174.700 -0.073 0.000 1.042 6 T CA 0.706 62.767 62.100 -0.064 0.000 1.145 6 T CB 1.019 69.867 68.868 -0.034 0.000 0.982 6 T HN 1.425 nan 8.240 nan 0.000 0.544 7 A N 4.019 126.779 122.820 -0.101 0.000 3.033 7 A HA 0.238 4.559 4.320 0.000 0.000 0.250 7 A C 0.809 178.375 177.584 -0.030 0.000 1.633 7 A CA -0.869 51.088 52.037 -0.133 0.000 1.290 7 A CB -0.986 17.875 19.000 -0.231 0.000 1.048 7 A HN 0.839 nan 8.150 nan 0.000 0.648 8 N N -0.768 117.967 118.700 0.059 0.000 2.447 8 N HA 0.269 5.009 4.740 0.000 0.000 0.271 8 N C 0.636 176.317 175.510 0.284 0.000 1.226 8 N CA -0.925 52.233 53.050 0.180 0.000 0.980 8 N CB 0.267 38.805 38.487 0.085 0.000 1.206 8 N HN 0.004 nan 8.380 nan 0.000 0.558 9 I N -0.072 120.644 120.570 0.243 0.000 2.286 9 I HA -0.188 3.982 4.170 0.000 0.000 0.248 9 I C 1.512 177.672 176.117 0.072 0.000 1.115 9 I CA 1.570 62.932 61.300 0.103 0.000 1.392 9 I CB -0.632 37.275 38.000 -0.155 0.000 1.065 9 I HN 0.634 nan 8.210 nan 0.000 0.418 10 E N 0.436 120.667 120.200 0.051 0.000 2.051 10 E HA -0.194 4.156 4.350 0.000 0.000 0.192 10 E C 2.025 178.648 176.600 0.037 0.000 0.991 10 E CA 2.001 58.423 56.400 0.036 0.000 0.799 10 E CB -0.414 29.303 29.700 0.027 0.000 0.748 10 E HN 0.635 nan 8.360 nan 0.000 0.449 11 N N -0.329 118.394 118.700 0.038 0.000 2.171 11 N HA -0.098 4.643 4.740 0.000 0.000 0.184 11 N C 1.694 177.213 175.510 0.016 0.000 1.021 11 N CA 0.875 53.934 53.050 0.016 0.000 0.854 11 N CB 0.119 38.601 38.487 -0.008 0.000 0.994 11 N HN -0.074 nan 8.380 nan 0.000 0.426 12 V N 1.609 121.553 119.914 0.050 0.000 2.343 12 V HA -0.219 3.902 4.120 0.000 0.000 0.247 12 V C 2.040 178.141 176.094 0.011 0.000 1.051 12 V CA 1.614 63.949 62.300 0.058 0.000 1.036 12 V CB -0.381 31.556 31.823 0.191 0.000 0.654 12 V HN 0.253 nan 8.190 nan 0.000 0.451 13 K N -0.045 120.339 120.400 -0.027 0.000 2.057 13 K HA -0.177 4.143 4.320 0.000 0.000 0.207 13 K C 2.252 178.645 176.600 -0.345 0.000 1.049 13 K CA 1.401 57.543 56.287 -0.241 0.000 0.931 13 K CB -0.192 32.216 32.500 -0.153 0.000 0.714 13 K HN 0.387 nan 8.250 nan 0.000 0.440 14 K N 0.361 120.720 120.400 -0.068 0.000 2.063 14 K HA -0.129 4.191 4.320 0.000 0.000 0.208 14 K C 1.995 178.628 176.600 0.056 0.000 1.048 14 K CA 1.283 57.598 56.287 0.047 0.000 0.928 14 K CB -0.080 32.455 32.500 0.058 0.000 0.713 14 K HN -0.062 nan 8.250 nan 0.000 0.442 15 V N 1.120 121.052 119.914 0.030 0.000 2.307 15 V HA -0.248 3.873 4.120 0.000 0.000 0.245 15 V C 2.302 178.450 176.094 0.091 0.000 1.045 15 V CA 2.037 64.388 62.300 0.086 0.000 1.024 15 V CB -0.688 31.208 31.823 0.121 0.000 0.651 15 V HN 0.374 nan 8.190 nan 0.000 0.449 16 A N -0.870 121.950 122.820 0.000 0.000 1.940 16 A HA -0.261 4.059 4.320 0.000 0.000 0.219 16 A C 2.079 179.683 177.584 0.033 0.000 1.176 16 A CA 1.967 53.998 52.037 -0.009 0.000 0.631 16 A CB -0.742 18.207 19.000 -0.085 0.000 0.814 16 A HN 0.667 nan 8.150 nan 0.000 0.446 17 H N -1.758 117.358 119.070 0.076 0.000 2.389 17 H HA -0.108 4.449 4.556 0.000 0.000 0.299 17 H C 1.974 177.328 175.328 0.043 0.000 1.081 17 H CA 1.735 57.812 56.048 0.047 0.000 1.345 17 H CB -0.683 29.109 29.762 0.050 0.000 1.393 17 H HN 0.825 nan 8.280 nan 0.000 0.520 18 H N 0.373 119.510 119.070 0.113 0.000 2.357 18 H HA -0.025 4.531 4.556 0.000 0.000 0.301 18 H C 2.243 177.571 175.328 -0.000 0.000 1.082 18 H CA 1.381 57.458 56.048 0.049 0.000 1.342 18 H CB -0.210 29.577 29.762 0.042 0.000 1.389 18 H HN 0.176 nan 8.280 nan 0.000 0.511 19 I N 0.128 120.739 120.570 0.068 0.000 2.315 19 I HA -0.249 3.921 4.170 0.000 0.000 0.248 19 I C 2.126 178.141 176.117 -0.170 0.000 1.117 19 I CA 1.264 62.528 61.300 -0.061 0.000 1.404 19 I CB -0.229 37.767 38.000 -0.008 0.000 1.071 19 I HN 0.391 nan 8.210 nan 0.000 0.419 20 Q N 0.759 120.509 119.800 -0.084 0.000 2.369 20 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 20 Q C 1.965 177.898 176.000 -0.112 0.000 0.963 20 Q CA 0.961 56.710 55.803 -0.090 0.000 0.894 20 Q CB 0.052 28.799 28.738 0.015 0.000 0.965 20 Q HN 0.553 nan 8.270 nan 0.000 0.475 21 K N -0.295 120.025 120.400 -0.133 0.000 2.379 21 K HA 0.028 4.349 4.320 0.000 0.000 0.194 21 K C 1.344 177.840 176.600 -0.174 0.000 1.031 21 K CA 0.398 56.597 56.287 -0.145 0.000 1.037 21 K CB 0.306 32.718 32.500 -0.147 0.000 0.824 21 K HN 0.150 nan 8.250 nan 0.000 0.516 22 L N 0.687 121.782 121.223 -0.213 0.000 2.477 22 L HA 0.158 4.498 4.340 0.000 0.000 0.220 22 L C 0.705 177.459 176.870 -0.194 0.000 1.106 22 L CA 0.111 54.837 54.840 -0.190 0.000 0.851 22 L CB 0.757 42.704 42.059 -0.187 0.000 0.994 22 L HN 0.158 nan 8.230 nan 0.000 0.462 23 T N -1.836 112.567 114.554 -0.252 0.000 2.923 23 T HA 0.239 4.589 4.350 0.000 0.000 0.311 23 T C 0.493 175.059 174.700 -0.223 0.000 1.183 23 T CA -0.195 61.739 62.100 -0.278 0.000 1.020 23 T CB 1.675 70.226 68.868 -0.528 0.000 1.165 23 T HN 0.044 nan 8.240 nan 0.000 0.482 24 S N 2.807 118.419 115.700 -0.146 0.000 2.540 24 S HA 0.340 4.811 4.470 0.000 0.000 0.218 24 S C 0.624 175.184 174.600 -0.066 0.000 0.977 24 S CA -0.300 57.845 58.200 -0.092 0.000 0.918 24 S CB -0.465 62.701 63.200 -0.057 0.000 0.806 24 S HN 0.670 nan 8.310 nan 0.000 0.496 25 I N 2.914 123.438 120.570 -0.077 0.000 2.436 25 I HA 0.143 4.313 4.170 0.000 0.000 0.289 25 I C -0.515 175.633 176.117 0.052 0.000 1.083 25 I CA -0.350 60.961 61.300 0.018 0.000 1.372 25 I CB 1.027 39.092 38.000 0.109 0.000 1.408 25 I HN -0.005 nan 8.210 nan 0.000 0.516 26 V N 9.831 129.786 119.914 0.068 0.000 2.353 26 V HA 0.209 4.330 4.120 0.000 0.000 0.264 26 V C -1.795 174.374 176.094 0.125 0.000 1.049 26 V CA -1.510 60.843 62.300 0.088 0.000 0.896 26 V CB 0.458 32.312 31.823 0.051 0.000 1.025 26 V HN 0.594 nan 8.190 nan 0.000 0.475 27 P HA 0.180 nan 4.420 nan 0.000 0.275 27 P C 0.223 177.571 177.300 0.079 0.000 1.227 27 P CA -0.101 63.083 63.100 0.141 0.000 0.781 27 P CB 1.738 33.531 31.700 0.155 0.000 0.906 28 E N 2.415 122.644 120.200 0.048 0.000 2.290 28 E HA 0.119 4.469 4.350 0.000 0.000 0.197 28 E C 0.001 176.608 176.600 0.011 0.000 0.948 28 E CA 0.185 56.601 56.400 0.027 0.000 0.895 28 E CB 0.257 29.967 29.700 0.016 0.000 0.865 28 E HN 0.422 nan 8.360 nan 0.000 0.486 29 I N 0.932 121.505 120.570 0.004 0.000 2.498 29 I HA 0.405 4.575 4.170 0.000 0.000 0.290 29 I C 0.011 176.120 176.117 -0.014 0.000 1.032 29 I CA -0.964 60.331 61.300 -0.009 0.000 1.073 29 I CB 2.165 40.154 38.000 -0.019 0.000 1.251 29 I HN -0.004 nan 8.210 nan 0.000 0.426 30 G N 6.521 115.315 108.800 -0.010 0.000 2.400 30 G HA2 0.819 4.779 3.960 0.000 0.000 0.333 30 G HA3 0.819 4.779 3.960 0.000 0.000 0.333 30 G C -0.906 173.999 174.900 0.008 0.000 1.143 30 G CA -0.430 44.658 45.100 -0.021 0.000 0.914 30 G HN 0.481 nan 8.290 nan 0.000 0.480 31 I N 1.594 122.169 120.570 0.007 0.000 2.478 31 I HA 0.319 4.489 4.170 0.000 0.000 0.287 31 I C -0.629 175.507 176.117 0.031 0.000 1.042 31 I CA -0.535 60.802 61.300 0.061 0.000 1.067 31 I CB 2.361 40.415 38.000 0.090 0.000 1.233 31 I HN 0.219 nan 8.210 nan 0.000 0.431 32 I N 5.252 125.847 120.570 0.043 0.000 2.312 32 I HA 0.269 4.439 4.170 0.000 0.000 0.290 32 I C -0.315 175.799 176.117 -0.005 0.000 1.008 32 I CA -0.456 60.850 61.300 0.010 0.000 1.226 32 I CB 1.170 39.169 38.000 -0.001 0.000 1.371 32 I HN 0.556 nan 8.210 nan 0.000 0.468 33 C N 6.097 125.379 119.300 -0.031 0.000 2.464 33 C HA 0.508 4.969 4.460 0.000 0.000 0.370 33 C C 1.235 176.204 174.990 -0.035 0.000 1.267 33 C CA -0.351 58.632 59.018 -0.058 0.000 1.781 33 C CB -0.924 26.777 27.740 -0.064 0.000 2.431 33 C HN 0.973 nan 8.230 nan 0.000 0.556 34 G N 1.977 110.759 108.800 -0.030 0.000 2.857 34 G HA2 0.489 4.449 3.960 0.000 0.000 0.217 34 G HA3 0.489 4.449 3.960 0.000 0.000 0.217 34 G C -0.181 174.723 174.900 0.006 0.000 1.357 34 G CA -0.228 44.885 45.100 0.023 0.000 1.033 34 G HN 0.680 nan 8.290 nan 0.000 0.571 35 S N -0.903 114.822 115.700 0.042 0.000 2.558 35 S HA 0.378 4.848 4.470 0.000 0.000 0.293 35 S C 1.525 176.132 174.600 0.011 0.000 1.292 35 S CA 1.570 59.794 58.200 0.040 0.000 1.063 35 S CB -0.065 63.180 63.200 0.075 0.000 0.831 35 S HN 2.208 nan 8.310 nan 0.000 0.499 36 G N 3.314 112.117 108.800 0.005 0.000 2.241 36 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 36 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 36 G C 0.431 175.270 174.900 -0.101 0.000 0.998 36 G CA 0.350 45.443 45.100 -0.012 0.000 0.621 36 G HN 0.725 nan 8.290 nan 0.000 0.519 37 L N 1.314 122.457 121.223 -0.134 0.000 3.014 37 L HA 0.374 4.715 4.340 0.000 0.000 0.263 37 L C 2.373 179.182 176.870 -0.102 0.000 1.207 37 L CA 0.477 55.209 54.840 -0.180 0.000 1.017 37 L CB 0.327 42.218 42.059 -0.281 0.000 1.360 37 L HN 0.243 nan 8.230 nan 0.000 0.560 38 G N 0.272 109.034 108.800 -0.063 0.000 2.448 38 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 38 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 38 G C 1.540 176.415 174.900 -0.042 0.000 1.127 38 G CA 0.482 45.556 45.100 -0.043 0.000 0.766 38 G HN 0.119 nan 8.290 nan 0.000 0.552 39 K N -0.231 120.144 120.400 -0.042 0.000 2.358 39 K HA 0.245 4.565 4.320 0.000 0.000 0.197 39 K C 1.908 178.487 176.600 -0.034 0.000 1.025 39 K CA -0.376 55.892 56.287 -0.032 0.000 1.104 39 K CB 0.370 32.857 32.500 -0.022 0.000 0.855 39 K HN 0.293 nan 8.250 nan 0.000 0.531 40 L N 1.606 122.799 121.223 -0.051 0.000 2.127 40 L HA -0.099 4.241 4.340 0.000 0.000 0.211 40 L C 2.030 178.884 176.870 -0.027 0.000 1.089 40 L CA 1.678 56.492 54.840 -0.044 0.000 0.757 40 L CB -0.589 41.428 42.059 -0.071 0.000 0.899 40 L HN 0.143 nan 8.230 nan 0.000 0.434 41 A N -0.926 121.874 122.820 -0.033 0.000 1.972 41 A HA -0.213 4.107 4.320 0.000 0.000 0.219 41 A C 1.887 179.461 177.584 -0.015 0.000 1.169 41 A CA 1.820 53.840 52.037 -0.027 0.000 0.635 41 A CB -0.748 18.230 19.000 -0.037 0.000 0.810 41 A HN 0.519 nan 8.150 nan 0.000 0.446 42 D N -0.378 120.013 120.400 -0.014 0.000 2.178 42 D HA -0.010 4.631 4.640 0.000 0.000 0.202 42 D C 1.922 178.222 176.300 0.000 0.000 0.974 42 D CA 1.299 55.295 54.000 -0.007 0.000 0.841 42 D CB -0.428 40.368 40.800 -0.007 0.000 0.953 42 D HN 0.435 nan 8.370 nan 0.000 0.478 43 G N 0.023 108.824 108.800 0.002 0.000 2.813 43 G HA2 0.018 3.978 3.960 0.000 0.000 0.209 43 G HA3 0.018 3.978 3.960 0.000 0.000 0.209 43 G C 0.603 175.511 174.900 0.013 0.000 1.150 43 G CA -0.092 45.014 45.100 0.010 0.000 0.785 43 G HN 0.112 nan 8.290 nan 0.000 0.535 44 V N 1.044 120.964 119.914 0.010 0.000 2.715 44 V HA 0.209 4.329 4.120 0.000 0.000 0.299 44 V C 0.486 176.592 176.094 0.019 0.000 1.054 44 V CA -0.427 61.882 62.300 0.015 0.000 1.077 44 V CB 1.538 33.367 31.823 0.011 0.000 0.972 44 V HN 0.149 nan 8.190 nan 0.000 0.484 45 K N 3.162 123.576 120.400 0.023 0.000 2.123 45 K HA 0.246 4.567 4.320 0.000 0.000 0.259 45 K C 0.114 176.732 176.600 0.030 0.000 0.960 45 K CA -0.248 56.054 56.287 0.024 0.000 0.872 45 K CB 1.014 33.528 32.500 0.022 0.000 1.079 45 K HN 0.816 nan 8.250 nan 0.000 0.440 46 D N 1.706 122.122 120.400 0.027 0.000 2.723 46 D HA -0.143 4.497 4.640 0.000 0.000 0.236 46 D C -0.947 175.378 176.300 0.043 0.000 1.138 46 D CA 0.871 54.889 54.000 0.030 0.000 0.676 46 D CB -0.454 40.365 40.800 0.031 0.000 1.069 46 D HN 0.459 nan 8.370 nan 0.000 0.430 47 K N 0.569 120.992 120.400 0.039 0.000 2.448 47 K HA 0.186 4.506 4.320 0.000 0.000 0.278 47 K C 0.323 176.958 176.600 0.059 0.000 1.009 47 K CA 0.068 56.386 56.287 0.051 0.000 0.995 47 K CB 0.809 33.330 32.500 0.034 0.000 0.917 47 K HN 0.241 nan 8.250 nan 0.000 0.481 48 I N 3.329 123.958 120.570 0.097 0.000 2.495 48 I HA 0.075 4.245 4.170 0.000 0.000 0.277 48 I C -0.261 175.935 176.117 0.131 0.000 1.045 48 I CA -0.350 61.004 61.300 0.090 0.000 1.135 48 I CB 1.242 39.285 38.000 0.072 0.000 1.241 48 I HN 0.453 nan 8.210 nan 0.000 0.469 49 T N 7.276 121.876 114.554 0.076 0.000 2.728 49 T HA 0.547 4.897 4.350 0.000 0.000 0.296 49 T C 0.386 175.123 174.700 0.062 0.000 0.940 49 T CA -0.047 62.093 62.100 0.066 0.000 1.013 49 T CB 0.740 69.621 68.868 0.023 0.000 0.912 49 T HN 0.251 nan 8.240 nan 0.000 0.484 50 I N 7.189 127.815 120.570 0.094 0.000 2.354 50 I HA 0.303 4.473 4.170 0.000 0.000 0.286 50 I C -2.100 174.048 176.117 0.050 0.000 1.007 50 I CA -2.671 58.675 61.300 0.077 0.000 1.167 50 I CB 1.741 39.809 38.000 0.113 0.000 1.320 50 I HN 0.316 nan 8.210 nan 0.000 0.458 51 P HA 0.035 nan 4.420 nan 0.000 0.274 51 P C 0.053 177.419 177.300 0.109 0.000 1.231 51 P CA -0.094 63.001 63.100 -0.009 0.000 0.790 51 P CB 0.689 32.385 31.700 -0.007 0.000 0.951 52 Y N 0.571 120.879 120.300 0.013 0.000 2.333 52 Y HA -0.152 4.399 4.550 0.000 0.000 0.290 52 Y C 2.555 178.510 175.900 0.092 0.000 1.144 52 Y CA 1.768 59.900 58.100 0.054 0.000 1.228 52 Y CB -2.214 36.413 38.460 0.279 0.000 0.985 52 Y HN 0.383 nan 8.280 nan 0.000 0.542 53 T N -2.310 112.380 114.554 0.227 0.000 2.881 53 T HA -0.127 4.223 4.350 0.000 0.000 0.270 53 T C 1.563 176.327 174.700 0.108 0.000 1.068 53 T CA 0.994 63.184 62.100 0.150 0.000 1.131 53 T CB -0.052 68.879 68.868 0.105 0.000 0.871 53 T HN 0.027 nan 8.240 nan 0.000 0.479 54 K N 0.806 121.269 120.400 0.105 0.000 2.444 54 K HA 0.329 4.649 4.320 0.000 0.000 0.193 54 K C 0.312 176.988 176.600 0.126 0.000 1.024 54 K CA 0.072 56.425 56.287 0.110 0.000 1.077 54 K CB 0.009 32.573 32.500 0.106 0.000 0.833 54 K HN 0.538 nan 8.250 nan 0.000 0.517 55 I N 3.053 123.658 120.570 0.057 0.000 2.330 55 I HA 0.181 4.351 4.170 0.000 0.000 0.286 55 I C -2.440 173.630 176.117 -0.079 0.000 1.025 55 I CA -2.423 58.854 61.300 -0.039 0.000 1.197 55 I CB 1.329 39.278 38.000 -0.085 0.000 1.358 55 I HN -0.268 nan 8.210 nan 0.000 0.467 56 P HA 0.132 nan 4.420 nan 0.000 0.268 56 P C 0.114 177.378 177.300 -0.059 0.000 1.205 56 P CA 0.187 63.194 63.100 -0.156 0.000 0.771 56 P CB 0.383 31.937 31.700 -0.243 0.000 0.858 57 N N -1.077 117.611 118.700 -0.019 0.000 2.900 57 N HA -0.232 4.508 4.740 0.000 0.000 0.240 57 N C -0.218 175.279 175.510 -0.022 0.000 0.953 57 N CA 0.907 53.944 53.050 -0.023 0.000 0.950 57 N CB -1.743 36.725 38.487 -0.031 0.000 1.102 57 N HN 0.401 nan 8.380 nan 0.000 0.593 58 F N 2.679 122.553 119.950 -0.126 0.000 2.412 58 F HA 0.360 4.887 4.527 0.001 0.000 0.348 58 F C -1.692 173.990 175.800 -0.198 0.000 1.102 58 F CA -1.719 56.172 58.000 -0.182 0.000 1.196 58 F CB 0.786 39.699 39.000 -0.145 0.000 1.144 58 F HN -0.148 nan 8.300 nan 0.000 0.541 59 P HA 0.058 nan 4.420 nan 0.000 0.269 59 P C -1.450 175.850 177.300 -0.000 0.000 1.215 59 P CA -0.170 62.622 63.100 -0.514 0.000 0.780 59 P CB 0.492 31.418 31.700 -1.291 0.000 0.898 60 Q N 0.714 120.644 119.800 0.217 0.000 2.293 60 Q HA 0.526 4.867 4.340 0.000 0.000 0.261 60 Q C -0.387 175.929 176.000 0.527 0.000 0.960 60 Q CA -0.064 55.986 55.803 0.412 0.000 0.882 60 Q CB 1.970 30.869 28.738 0.268 0.000 1.275 60 Q HN 0.311 nan 8.270 nan 0.000 0.445 61 T N 0.833 115.683 114.554 0.494 0.000 2.971 61 T HA 0.635 4.985 4.350 0.000 0.000 0.304 61 T C -1.033 173.764 174.700 0.162 0.000 1.038 61 T CA -0.245 62.035 62.100 0.299 0.000 1.007 61 T CB 0.903 69.819 68.868 0.080 0.000 1.055 61 T HN 0.715 nan 8.240 nan 0.000 0.451 68 G N 2.160 110.725 108.800 -0.391 0.000 2.569 68 G HA2 0.516 4.477 3.960 0.000 0.000 0.249 68 G HA3 0.516 4.477 3.960 0.000 0.000 0.249 68 G C -0.491 173.680 174.900 -1.216 0.000 1.216 68 G CA -0.438 44.113 45.100 -0.915 0.000 0.845 68 G HN 0.747 nan 8.290 nan 0.000 0.568 69 N N -0.550 117.596 118.700 -0.923 0.000 2.229 69 N HA 0.333 5.073 4.740 0.000 0.000 0.298 69 N C -1.627 173.812 175.510 -0.118 0.000 1.114 69 N CA -0.636 52.157 53.050 -0.427 0.000 0.776 69 N CB 2.528 40.893 38.487 -0.203 0.000 1.501 69 N HN 0.187 nan 8.380 nan 0.000 0.474 70 L N 2.292 123.557 121.223 0.070 0.000 2.280 70 L HA 0.520 4.860 4.340 0.000 0.000 0.287 70 L C -0.824 176.060 176.870 0.024 0.000 1.023 70 L CA -0.443 54.440 54.840 0.072 0.000 0.819 70 L CB 0.623 42.766 42.059 0.139 0.000 1.212 70 L HN 0.438 nan 8.230 nan 0.000 0.420 71 I N 5.189 125.697 120.570 -0.104 0.000 2.339 71 I HA 0.367 4.537 4.170 0.000 0.000 0.290 71 I C -0.551 175.464 176.117 -0.169 0.000 0.994 71 I CA 0.031 61.307 61.300 -0.041 0.000 1.191 71 I CB 0.771 38.748 38.000 -0.039 0.000 1.343 71 I HN 0.254 nan 8.210 nan 0.000 0.458 72 F N 4.012 123.965 119.950 0.005 0.000 2.425 72 F HA 0.879 5.406 4.527 0.000 0.000 0.331 72 F C 0.927 176.730 175.800 0.006 0.000 1.085 72 F CA -0.273 57.731 58.000 0.007 0.000 1.028 72 F CB 1.834 40.837 39.000 0.004 0.000 1.177 72 F HN 0.583 nan 8.300 nan 0.000 0.487 73 G N 0.363 109.263 108.800 0.167 0.000 2.360 73 G HA2 0.443 4.403 3.960 0.000 0.000 0.276 73 G HA3 0.443 4.403 3.960 0.000 0.000 0.276 73 G C -1.414 173.526 174.900 0.068 0.000 1.256 73 G CA -0.389 44.771 45.100 0.099 0.000 0.890 73 G HN 0.737 nan 8.290 nan 0.000 0.486 74 T N -1.981 112.601 114.554 0.045 0.000 2.887 74 T HA 0.746 5.097 4.350 0.000 0.000 0.288 74 T C -1.340 173.376 174.700 0.026 0.000 1.021 74 T CA -0.705 61.416 62.100 0.034 0.000 1.000 74 T CB 2.194 71.080 68.868 0.030 0.000 1.034 74 T HN 1.113 nan 8.240 nan 0.000 0.467 75 L N 2.303 123.539 121.223 0.022 0.000 2.482 75 L HA 0.539 4.879 4.340 0.000 0.000 0.269 75 L C 0.267 177.148 176.870 0.019 0.000 0.967 75 L CA 0.278 55.131 54.840 0.022 0.000 0.851 75 L CB 1.531 43.605 42.059 0.025 0.000 1.242 75 L HN 1.049 nan 8.230 nan 0.000 0.404 76 S N 3.087 118.800 115.700 0.021 0.000 3.581 76 S HA -0.130 4.341 4.470 0.000 0.000 0.354 76 S C 1.175 175.782 174.600 0.011 0.000 1.059 76 S CA 1.396 59.607 58.200 0.018 0.000 1.060 76 S CB -1.759 61.451 63.200 0.016 0.000 0.908 76 S HN 1.865 nan 8.310 nan 0.000 0.475 77 G N -0.465 108.343 108.800 0.013 0.000 2.179 77 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 77 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 77 G C -0.090 174.816 174.900 0.010 0.000 0.977 77 G CA 0.360 45.466 45.100 0.011 0.000 0.641 77 G HN 0.627 nan 8.290 nan 0.000 0.533 78 R N 0.133 120.639 120.500 0.010 0.000 2.711 78 R HA 0.511 4.851 4.340 0.000 0.000 0.284 78 R C 0.020 176.331 176.300 0.019 0.000 0.968 78 R CA -0.867 55.239 56.100 0.009 0.000 0.924 78 R CB 1.100 31.398 30.300 -0.003 0.000 1.162 78 R HN 0.260 nan 8.270 nan 0.000 0.465 79 K N 1.490 121.907 120.400 0.027 0.000 2.339 79 K HA 0.283 4.604 4.320 0.000 0.000 0.286 79 K C 0.218 176.842 176.600 0.039 0.000 1.050 79 K CA -0.332 55.983 56.287 0.047 0.000 0.956 79 K CB 0.949 33.487 32.500 0.064 0.000 0.990 79 K HN 0.437 nan 8.250 nan 0.000 0.475 80 V N -0.221 119.712 119.914 0.033 0.000 3.040 80 V HA 0.648 4.769 4.120 0.000 0.000 0.312 80 V C -0.973 175.055 176.094 -0.110 0.000 1.115 80 V CA -1.003 61.286 62.300 -0.019 0.000 0.998 80 V CB 1.942 33.751 31.823 -0.022 0.000 1.042 80 V HN 0.438 nan 8.190 nan 0.000 0.433 81 V N 3.515 123.298 119.914 -0.219 0.000 2.487 81 V HA 0.741 4.861 4.120 0.000 0.000 0.298 81 V C -0.743 175.173 176.094 -0.297 0.000 1.028 81 V CA -0.251 61.727 62.300 -0.535 0.000 0.860 81 V CB 1.878 33.276 31.823 -0.707 0.000 0.991 81 V HN 0.924 nan 8.190 nan 0.000 0.427 82 V N 7.923 127.670 119.914 -0.279 0.000 2.384 82 V HA 0.447 4.568 4.120 0.000 0.000 0.287 82 V C 0.188 176.225 176.094 -0.094 0.000 1.020 82 V CA -0.446 61.776 62.300 -0.130 0.000 0.850 82 V CB 1.601 33.371 31.823 -0.088 0.000 0.987 82 V HN 0.942 nan 8.190 nan 0.000 0.436 83 M N 4.444 124.029 119.600 -0.026 0.000 2.105 83 M HA 0.314 4.794 4.480 0.000 0.000 0.350 83 M C -0.067 176.248 176.300 0.024 0.000 1.308 83 M CA 0.076 55.415 55.300 0.065 0.000 1.108 83 M CB 0.516 33.172 32.600 0.095 0.000 1.622 83 M HN 0.717 nan 8.290 nan 0.000 0.468 84 Q N 3.895 123.697 119.800 0.004 0.000 2.425 84 Q HA 0.528 4.868 4.340 0.000 0.000 0.254 84 Q C -0.780 175.142 176.000 -0.130 0.000 1.032 84 Q CA -0.284 55.474 55.803 -0.075 0.000 0.798 84 Q CB 1.156 29.829 28.738 -0.108 0.000 1.210 84 Q HN 0.978 nan 8.270 nan 0.000 0.491 85 G N 3.705 112.438 108.800 -0.111 0.000 3.152 85 G HA2 -0.112 3.848 3.960 0.000 0.000 0.666 85 G HA3 -0.112 3.848 3.960 0.000 0.000 0.666 85 G C -0.981 173.721 174.900 -0.329 0.000 1.205 85 G CA -0.912 44.078 45.100 -0.182 0.000 1.178 85 G HN 0.574 nan 8.290 nan 0.000 0.510 86 R N 0.299 120.514 120.500 -0.475 0.000 2.691 86 R HA 0.795 5.135 4.340 0.000 0.000 0.259 86 R C -0.714 174.947 176.300 -1.066 0.000 1.048 86 R CA -0.836 54.847 56.100 -0.696 0.000 1.086 86 R CB 1.029 30.981 30.300 -0.580 0.000 1.166 86 R HN 0.273 nan 8.270 nan 0.000 0.526 87 F N 0.748 120.380 119.950 -0.531 0.000 2.359 87 F HA 0.306 4.833 4.527 0.000 0.000 0.369 87 F C -0.075 175.459 175.800 -0.444 0.000 1.084 87 F CA -0.690 56.919 58.000 -0.652 0.000 1.096 87 F CB 0.800 39.312 39.000 -0.814 0.000 1.335 87 F HN 0.346 nan 8.300 nan 0.000 0.457 88 H N 3.011 122.053 119.070 -0.046 0.000 2.502 88 H HA 0.241 4.797 4.556 0.000 0.000 0.327 88 H C 1.146 176.351 175.328 -0.205 0.000 1.099 88 H CA -0.648 55.217 56.048 -0.305 0.000 1.323 88 H CB 1.274 30.458 29.762 -0.963 0.000 1.450 88 H HN 0.475 nan 8.280 nan 0.000 0.502 89 M N 2.105 121.690 119.600 -0.026 0.000 2.296 89 M HA -0.137 4.344 4.480 0.000 0.000 0.265 89 M C 1.535 177.850 176.300 0.024 0.000 1.064 89 M CA 1.252 56.581 55.300 0.048 0.000 1.109 89 M CB -0.780 31.875 32.600 0.092 0.000 1.396 89 M HN 0.772 nan 8.290 nan 0.000 0.430 90 Y N 0.224 120.605 120.300 0.135 0.000 2.497 90 Y HA 0.018 4.569 4.550 0.000 0.000 0.292 90 Y C 1.627 177.548 175.900 0.035 0.000 1.137 90 Y CA 0.459 58.591 58.100 0.054 0.000 1.285 90 Y CB -1.264 37.198 38.460 0.004 0.000 0.991 90 Y HN 0.172 nan 8.280 nan 0.000 0.556 91 E N 0.699 120.876 120.200 -0.039 0.000 2.482 91 E HA 0.093 4.443 4.350 0.000 0.000 0.196 91 E C 1.721 178.196 176.600 -0.208 0.000 1.047 91 E CA 0.805 57.172 56.400 -0.054 0.000 0.869 91 E CB -0.166 29.489 29.700 -0.075 0.000 0.836 91 E HN 0.733 nan 8.360 nan 0.000 0.520 92 G N 0.870 109.594 108.800 -0.127 0.000 2.141 92 G HA2 -0.269 3.691 3.960 0.000 0.000 0.231 92 G HA3 -0.269 3.691 3.960 0.000 0.000 0.231 92 G C -0.088 174.722 174.900 -0.150 0.000 0.984 92 G CA -0.116 44.908 45.100 -0.127 0.000 0.660 92 G HN 0.170 nan 8.290 nan 0.000 0.525 93 Y N 2.049 122.343 120.300 -0.010 0.000 2.457 93 Y HA 0.418 4.968 4.550 0.000 0.000 0.341 93 Y C 1.545 177.413 175.900 -0.053 0.000 1.240 93 Y CA 0.296 58.377 58.100 -0.031 0.000 1.437 93 Y CB 0.667 39.117 38.460 -0.018 0.000 1.328 93 Y HN 0.423 nan 8.280 nan 0.000 0.588 94 S N 0.908 116.670 115.700 0.103 0.000 2.645 94 S HA 0.175 4.646 4.470 0.000 0.000 0.266 94 S C 0.843 175.426 174.600 -0.028 0.000 1.258 94 S CA -0.794 57.412 58.200 0.011 0.000 0.990 94 S CB 0.828 64.013 63.200 -0.025 0.000 0.967 94 S HN 0.684 nan 8.310 nan 0.000 0.556 95 N N 1.504 120.178 118.700 -0.043 0.000 2.104 95 N HA -0.123 4.618 4.740 0.000 0.000 0.190 95 N C 1.105 176.541 175.510 -0.124 0.000 1.024 95 N CA 1.536 54.547 53.050 -0.066 0.000 0.853 95 N CB -0.707 37.747 38.487 -0.056 0.000 1.008 95 N HN 0.669 nan 8.380 nan 0.000 0.424 96 D N 0.141 120.462 120.400 -0.132 0.000 2.144 96 D HA -0.076 4.564 4.640 0.000 0.000 0.199 96 D C 1.579 177.719 176.300 -0.267 0.000 0.984 96 D CA 1.000 54.893 54.000 -0.179 0.000 0.834 96 D CB -0.270 40.442 40.800 -0.146 0.000 0.955 96 D HN 0.229 nan 8.370 nan 0.000 0.465 97 T N 0.649 115.036 114.554 -0.279 0.000 2.684 97 T HA -0.100 4.250 4.350 0.000 0.000 0.267 97 T C 2.219 176.558 174.700 -0.603 0.000 1.036 97 T CA 0.759 62.572 62.100 -0.477 0.000 1.148 97 T CB -0.144 68.495 68.868 -0.382 0.000 0.863 97 T HN -0.022 nan 8.240 nan 0.000 0.436 98 V N 1.308 121.001 119.914 -0.369 0.000 2.453 98 V HA -0.042 4.078 4.120 0.000 0.000 0.247 98 V C 2.762 178.693 176.094 -0.272 0.000 1.048 98 V CA 1.472 63.602 62.300 -0.283 0.000 1.049 98 V CB -0.988 30.754 31.823 -0.135 0.000 0.672 98 V HN 0.497 nan 8.190 nan 0.000 0.457 99 A N -0.064 122.597 122.820 -0.266 0.000 1.968 99 A HA -0.107 4.213 4.320 0.000 0.000 0.217 99 A C 2.110 179.502 177.584 -0.320 0.000 1.169 99 A CA 1.601 53.481 52.037 -0.262 0.000 0.638 99 A CB -0.446 18.405 19.000 -0.248 0.000 0.812 99 A HN 0.444 nan 8.150 nan 0.000 0.446 100 L N 0.652 121.649 121.223 -0.376 0.000 1.989 100 L HA -0.052 4.288 4.340 0.000 0.000 0.211 100 L C -0.832 175.838 176.870 -0.332 0.000 1.071 100 L CA 2.492 57.103 54.840 -0.382 0.000 0.749 100 L CB -1.300 40.494 42.059 -0.442 0.000 0.890 100 L HN 0.147 nan 8.230 nan 0.000 0.431 101 P HA -0.158 nan 4.420 nan 0.000 0.216 101 P C 1.953 179.216 177.300 -0.061 0.000 1.150 101 P CA 1.408 64.410 63.100 -0.163 0.000 0.837 101 P CB -0.138 31.467 31.700 -0.159 0.000 0.786 102 I N -0.709 119.788 120.570 -0.122 0.000 2.252 102 I HA -0.154 4.016 4.170 0.000 0.000 0.245 102 I C 2.253 178.307 176.117 -0.105 0.000 1.102 102 I CA 1.537 62.782 61.300 -0.092 0.000 1.385 102 I CB -1.335 36.598 38.000 -0.112 0.000 1.064 102 I HN 0.003 nan 8.210 nan 0.000 0.414 103 R N 0.093 120.464 120.500 -0.215 0.000 2.148 103 R HA -0.045 4.295 4.340 0.000 0.000 0.223 103 R C 2.373 178.637 176.300 -0.060 0.000 1.088 103 R CA 0.682 56.604 56.100 -0.296 0.000 0.985 103 R CB -0.173 29.626 30.300 -0.835 0.000 0.880 103 R HN 0.180 nan 8.270 nan 0.000 0.451 104 V N 1.132 121.028 119.914 -0.029 0.000 2.358 104 V HA -0.267 3.854 4.120 0.000 0.000 0.246 104 V C 2.295 178.446 176.094 0.094 0.000 1.047 104 V CA 1.703 64.044 62.300 0.069 0.000 1.035 104 V CB -0.331 31.575 31.823 0.138 0.000 0.658 104 V HN 0.324 nan 8.190 nan 0.000 0.452 105 M N -0.335 119.310 119.600 0.076 0.000 2.082 105 M HA -0.266 4.215 4.480 0.000 0.000 0.258 105 M C 2.333 178.679 176.300 0.076 0.000 1.069 105 M CA 2.236 57.581 55.300 0.075 0.000 1.102 105 M CB -0.444 32.180 32.600 0.039 0.000 1.336 105 M HN 0.216 nan 8.290 nan 0.000 0.404 106 K N 0.970 121.414 120.400 0.072 0.000 2.032 106 K HA -0.120 4.200 4.320 0.000 0.000 0.209 106 K C 1.535 178.200 176.600 0.109 0.000 1.048 106 K CA 1.639 57.985 56.287 0.097 0.000 0.927 106 K CB -0.518 32.071 32.500 0.149 0.000 0.712 106 K HN 0.334 nan 8.250 nan 0.000 0.441 107 L N 0.204 121.505 121.223 0.129 0.000 2.217 107 L HA -0.061 4.279 4.340 0.000 0.000 0.211 107 L C 2.179 179.098 176.870 0.082 0.000 1.107 107 L CA 0.696 55.597 54.840 0.101 0.000 0.783 107 L CB -0.285 41.830 42.059 0.093 0.000 0.919 107 L HN 0.206 nan 8.230 nan 0.000 0.442 108 L N -0.510 120.773 121.223 0.099 0.000 2.291 108 L HA -0.034 4.306 4.340 0.000 0.000 0.214 108 L C 1.489 178.420 176.870 0.102 0.000 1.120 108 L CA 1.031 55.940 54.840 0.115 0.000 0.799 108 L CB -0.308 41.860 42.059 0.181 0.000 0.925 108 L HN 0.532 nan 8.230 nan 0.000 0.446 109 G N -1.092 107.759 108.800 0.084 0.000 2.227 109 G HA2 -0.187 3.773 3.960 0.000 0.000 0.168 109 G HA3 -0.187 3.773 3.960 0.000 0.000 0.168 109 G C 0.112 175.045 174.900 0.056 0.000 1.006 109 G CA -0.304 44.835 45.100 0.065 0.000 0.684 109 G HN -0.012 nan 8.290 nan 0.000 0.489 110 V N 2.069 122.018 119.914 0.058 0.000 2.540 110 V HA 0.258 4.378 4.120 0.000 0.000 0.297 110 V C 1.291 177.401 176.094 0.027 0.000 1.024 110 V CA 0.631 62.954 62.300 0.039 0.000 1.105 110 V CB 1.361 33.205 31.823 0.033 0.000 0.938 110 V HN 0.275 nan 8.190 nan 0.000 0.482 111 K N 4.332 124.740 120.400 0.014 0.000 2.365 111 K HA 0.422 4.742 4.320 0.000 0.000 0.195 111 K C 0.086 176.684 176.600 -0.004 0.000 1.079 111 K CA 0.555 56.845 56.287 0.005 0.000 0.979 111 K CB 0.858 33.359 32.500 0.001 0.000 0.929 111 K HN 0.511 nan 8.250 nan 0.000 0.523 112 I N 1.702 122.268 120.570 -0.007 0.000 2.498 112 I HA 0.244 4.415 4.170 0.000 0.000 0.290 112 I C -1.293 174.821 176.117 -0.004 0.000 1.032 112 I CA -1.231 60.061 61.300 -0.013 0.000 1.073 112 I CB 2.378 40.357 38.000 -0.035 0.000 1.251 112 I HN -0.182 nan 8.210 nan 0.000 0.426 113 L N 7.382 128.609 121.223 0.006 0.000 2.305 113 L HA 0.618 4.959 4.340 0.000 0.000 0.284 113 L C -0.967 175.931 176.870 0.047 0.000 1.013 113 L CA -0.077 54.774 54.840 0.017 0.000 0.819 113 L CB 1.238 43.300 42.059 0.005 0.000 1.227 113 L HN 0.525 nan 8.230 nan 0.000 0.417 114 M N 6.579 126.223 119.600 0.073 0.000 2.294 114 M HA 0.663 5.144 4.480 0.000 0.000 0.335 114 M C -0.935 175.489 176.300 0.207 0.000 1.079 114 M CA -0.929 54.455 55.300 0.140 0.000 0.982 114 M CB 1.942 34.590 32.600 0.081 0.000 1.651 114 M HN 0.476 nan 8.290 nan 0.000 0.437 115 V N 0.291 120.307 119.914 0.170 0.000 2.841 115 V HA 0.939 5.060 4.120 0.000 0.000 0.310 115 V C -0.522 175.636 176.094 0.106 0.000 1.090 115 V CA -0.588 61.777 62.300 0.109 0.000 0.930 115 V CB 1.713 33.541 31.823 0.010 0.000 1.014 115 V HN 0.932 nan 8.190 nan 0.000 0.425 116 S N 3.224 118.952 115.700 0.046 0.000 2.638 116 S HA 0.808 5.278 4.470 0.000 0.000 0.302 116 S C -0.723 173.880 174.600 0.005 0.000 1.096 116 S CA -0.319 57.882 58.200 0.001 0.000 0.953 116 S CB 1.987 65.120 63.200 -0.111 0.000 1.107 116 S HN 1.516 nan 8.310 nan 0.000 0.503 117 N N -0.235 118.487 118.700 0.036 0.000 3.020 117 N HA 0.560 5.300 4.740 0.000 0.000 0.248 117 N C -1.495 174.093 175.510 0.131 0.000 1.480 117 N CA -1.234 51.868 53.050 0.087 0.000 0.874 117 N CB 1.422 39.961 38.487 0.086 0.000 1.433 117 N HN 0.875 nan 8.380 nan 0.000 0.530 118 A N -0.137 122.773 122.820 0.150 0.000 2.324 118 A HA 0.875 5.195 4.320 0.000 0.000 0.330 118 A C -0.688 177.007 177.584 0.186 0.000 1.165 118 A CA -0.333 51.796 52.037 0.153 0.000 0.813 118 A CB 1.035 20.108 19.000 0.121 0.000 1.197 118 A HN 0.977 nan 8.150 nan 0.000 0.484 119 A N 1.025 123.951 122.820 0.177 0.000 2.587 119 A HA 0.806 5.126 4.320 0.000 0.000 0.293 119 A C 0.056 177.703 177.584 0.105 0.000 1.087 119 A CA -0.082 52.051 52.037 0.160 0.000 0.692 119 A CB 1.173 20.305 19.000 0.221 0.000 1.291 119 A HN 1.878 nan 8.150 nan 0.000 0.407 120 G N -0.056 108.785 108.800 0.068 0.000 2.372 120 G HA2 0.517 4.477 3.960 0.000 0.000 0.283 120 G HA3 0.517 4.477 3.960 0.000 0.000 0.283 120 G C 0.360 175.267 174.900 0.011 0.000 1.177 120 G CA 0.202 45.326 45.100 0.040 0.000 0.842 120 G HN 1.301 nan 8.290 nan 0.000 0.503 121 G N 1.107 109.908 108.800 0.000 0.000 2.365 121 G HA2 0.385 4.345 3.960 0.000 0.000 0.293 121 G HA3 0.385 4.345 3.960 0.000 0.000 0.293 121 G C 0.818 175.702 174.900 -0.027 0.000 1.128 121 G CA -0.465 44.626 45.100 -0.014 0.000 0.971 121 G HN 0.531 nan 8.290 nan 0.000 0.422 122 L N 2.562 123.767 121.223 -0.029 0.000 2.200 122 L HA 0.117 4.457 4.340 0.000 0.000 0.200 122 L C 1.630 178.479 176.870 -0.034 0.000 1.072 122 L CA -0.137 54.685 54.840 -0.030 0.000 0.787 122 L CB -0.264 41.778 42.059 -0.028 0.000 0.957 122 L HN 0.442 nan 8.230 nan 0.000 0.459 123 N N 1.435 120.111 118.700 -0.040 0.000 2.359 123 N HA -0.104 4.636 4.740 0.000 0.000 0.261 123 N C 0.736 176.209 175.510 -0.062 0.000 1.267 123 N CA 0.230 53.249 53.050 -0.051 0.000 0.864 123 N CB 0.796 39.242 38.487 -0.069 0.000 1.063 123 N HN 0.092 nan 8.380 nan 0.000 0.474 124 R N 1.675 122.147 120.500 -0.048 0.000 2.280 124 R HA -0.059 4.281 4.340 0.000 0.000 0.207 124 R C 1.676 177.945 176.300 -0.051 0.000 1.043 124 R CA 0.711 56.785 56.100 -0.043 0.000 1.006 124 R CB -0.538 29.744 30.300 -0.029 0.000 0.885 124 R HN 0.698 nan 8.270 nan 0.000 0.467 125 S N -0.242 115.416 115.700 -0.071 0.000 2.527 125 S HA 0.079 4.549 4.470 0.000 0.000 0.222 125 S C 1.072 175.599 174.600 -0.122 0.000 0.985 125 S CA -0.141 58.013 58.200 -0.076 0.000 0.921 125 S CB -0.138 63.022 63.200 -0.067 0.000 0.772 125 S HN 0.081 nan 8.310 nan 0.000 0.529 126 L N 1.725 122.851 121.223 -0.163 0.000 2.439 126 L HA 0.376 4.716 4.340 0.000 0.000 0.269 126 L C 0.296 177.123 176.870 -0.071 0.000 1.179 126 L CA -0.122 54.613 54.840 -0.176 0.000 0.828 126 L CB 0.548 42.514 42.059 -0.155 0.000 1.106 126 L HN 0.137 nan 8.230 nan 0.000 0.467 127 K N 1.906 122.287 120.400 -0.032 0.000 2.267 127 K HA 0.441 4.761 4.320 0.000 0.000 0.246 127 K C -1.029 175.555 176.600 -0.026 0.000 0.954 127 K CA -1.232 55.042 56.287 -0.021 0.000 0.824 127 K CB 2.150 34.646 32.500 -0.006 0.000 1.167 127 K HN 0.184 nan 8.250 nan 0.000 0.431 128 L N 1.630 122.833 121.223 -0.032 0.000 2.578 128 L HA 0.008 4.348 4.340 0.000 0.000 0.279 128 L C 1.156 177.991 176.870 -0.058 0.000 1.227 128 L CA 2.130 56.949 54.840 -0.036 0.000 0.900 128 L CB -0.235 41.803 42.059 -0.035 0.000 1.144 128 L HN 0.999 nan 8.230 nan 0.000 0.496 129 G N 2.142 110.902 108.800 -0.066 0.000 2.176 129 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 129 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 129 G C 0.236 174.963 174.900 -0.289 0.000 0.979 129 G CA 0.138 45.154 45.100 -0.140 0.000 0.641 129 G HN 0.636 nan 8.290 nan 0.000 0.530 130 D N -0.203 120.100 120.400 -0.161 0.000 2.357 130 D HA 0.519 5.159 4.640 0.000 0.000 0.242 130 D C 0.488 176.747 176.300 -0.070 0.000 1.153 130 D CA 0.199 54.114 54.000 -0.142 0.000 0.918 130 D CB 0.262 41.135 40.800 0.121 0.000 1.181 130 D HN 0.203 nan 8.370 nan 0.000 0.435 131 F N 0.169 120.241 119.950 0.203 0.000 2.427 131 F HA 0.361 4.889 4.527 0.000 0.000 0.346 131 F C 0.124 176.108 175.800 0.306 0.000 1.120 131 F CA -1.002 57.160 58.000 0.270 0.000 1.033 131 F CB 1.349 40.543 39.000 0.322 0.000 1.126 131 F HN -0.153 nan 8.300 nan 0.000 0.462 132 V N 5.614 125.803 119.914 0.459 0.000 2.304 132 V HA 0.272 4.392 4.120 0.000 0.000 0.278 132 V C 0.236 176.472 176.094 0.238 0.000 1.018 132 V CA -0.748 61.750 62.300 0.330 0.000 0.814 132 V CB 1.042 33.002 31.823 0.228 0.000 1.021 132 V HN 0.594 nan 8.190 nan 0.000 0.440 133 I N 5.296 126.015 120.570 0.248 0.000 2.683 133 I HA 0.065 4.235 4.170 0.000 0.000 0.286 133 I C 0.292 176.385 176.117 -0.040 0.000 1.175 133 I CA 0.151 61.501 61.300 0.083 0.000 1.429 133 I CB 0.496 38.630 38.000 0.222 0.000 1.371 133 I HN 0.358 nan 8.210 nan 0.000 0.569 134 L N 7.989 129.064 121.223 -0.245 0.000 2.360 134 L HA 0.123 4.463 4.340 0.000 0.000 0.276 134 L C 1.298 177.895 176.870 -0.454 0.000 1.121 134 L CA -0.038 54.533 54.840 -0.449 0.000 0.845 134 L CB 0.458 41.987 42.059 -0.883 0.000 1.143 134 L HN 0.749 nan 8.230 nan 0.000 0.452 135 K N 0.106 120.350 120.400 -0.260 0.000 2.367 135 K HA 0.257 4.577 4.320 0.000 0.000 0.195 135 K C -0.119 176.491 176.600 0.017 0.000 1.060 135 K CA -0.174 56.078 56.287 -0.058 0.000 1.022 135 K CB 0.870 33.392 32.500 0.037 0.000 0.894 135 K HN 0.455 nan 8.250 nan 0.000 0.540 136 D N 0.034 120.356 120.400 -0.130 0.000 2.671 136 D HA 0.198 4.839 4.640 0.000 0.000 0.273 136 D C -1.678 174.662 176.300 0.066 0.000 1.264 136 D CA -0.561 53.472 54.000 0.055 0.000 0.788 136 D CB 1.371 42.205 40.800 0.057 0.000 1.324 136 D HN 0.318 nan 8.370 nan 0.000 0.424 137 H N -0.918 118.280 119.070 0.213 0.000 2.985 137 H HA 0.676 5.232 4.556 0.000 0.000 0.360 137 H C -1.014 174.431 175.328 0.195 0.000 1.221 137 H CA -0.973 55.204 56.048 0.214 0.000 1.121 137 H CB 1.378 31.310 29.762 0.283 0.000 1.854 137 H HN 0.251 nan 8.280 nan 0.000 0.551 138 I N 2.370 123.210 120.570 0.449 0.000 2.439 138 I HA 0.105 4.275 4.170 0.000 0.000 0.285 138 I C -1.136 175.203 176.117 0.370 0.000 1.021 138 I CA -0.628 60.887 61.300 0.358 0.000 1.091 138 I CB 1.945 40.062 38.000 0.195 0.000 1.242 138 I HN 0.579 nan 8.210 nan 0.000 0.439 139 Y N 7.230 127.663 120.300 0.222 0.000 2.802 139 Y HA 0.302 4.853 4.550 0.001 0.000 0.330 139 Y C 0.948 176.894 175.900 0.076 0.000 1.193 139 Y CA -0.685 57.470 58.100 0.091 0.000 1.427 139 Y CB 0.607 39.105 38.460 0.063 0.000 1.357 139 Y HN 0.655 nan 8.280 nan 0.000 0.501 140 L N 4.855 126.185 121.223 0.179 0.000 2.012 140 L HA -0.173 4.167 4.340 0.000 0.000 0.210 140 L C -0.681 176.151 176.870 -0.064 0.000 1.073 140 L CA 1.204 56.075 54.840 0.050 0.000 0.748 140 L CB -1.693 40.398 42.059 0.052 0.000 0.891 140 L HN 0.470 nan 8.230 nan 0.000 0.431 141 P HA -0.154 nan 4.420 nan 0.000 0.215 141 P C 1.579 178.594 177.300 -0.474 0.000 1.153 141 P CA 1.775 64.741 63.100 -0.224 0.000 0.853 141 P CB -0.214 31.414 31.700 -0.120 0.000 0.788 142 G N -0.224 107.940 108.800 -1.060 0.000 2.418 142 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 142 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 142 G C 1.475 176.186 174.900 -0.316 0.000 1.158 142 G CA 0.499 45.044 45.100 -0.924 0.000 0.771 142 G HN 0.227 nan 8.290 nan 0.000 0.545 143 L N 0.647 121.759 121.223 -0.185 0.000 2.191 143 L HA 0.055 4.396 4.340 0.000 0.000 0.212 143 L C 2.608 179.441 176.870 -0.063 0.000 1.103 143 L CA 0.800 55.604 54.840 -0.059 0.000 0.769 143 L CB -0.233 41.824 42.059 -0.004 0.000 0.908 143 L HN 0.315 nan 8.230 nan 0.000 0.438 144 G N -1.124 107.620 108.800 -0.092 0.000 3.440 144 G HA2 0.241 4.201 3.960 0.000 0.000 0.263 144 G HA3 0.241 4.201 3.960 0.000 0.000 0.263 144 G C 0.698 175.557 174.900 -0.068 0.000 1.236 144 G CA -0.322 44.739 45.100 -0.065 0.000 0.927 144 G HN 0.190 nan 8.290 nan 0.000 0.530 145 L N -0.467 120.708 121.223 -0.080 0.000 4.613 145 L HA -0.128 4.213 4.340 0.000 0.000 0.409 145 L C 0.235 177.060 176.870 -0.076 0.000 1.100 145 L CA 0.245 55.048 54.840 -0.063 0.000 1.029 145 L CB -1.855 40.183 42.059 -0.035 0.000 2.137 145 L HN 0.347 nan 8.230 nan 0.000 0.713 146 N N 0.017 118.644 118.700 -0.123 0.000 2.401 146 N HA 0.148 4.889 4.740 0.000 0.000 0.264 146 N C 0.335 175.742 175.510 -0.172 0.000 1.238 146 N CA -0.133 52.849 53.050 -0.113 0.000 0.889 146 N CB 0.181 38.618 38.487 -0.085 0.000 1.196 146 N HN 0.373 nan 8.380 nan 0.000 0.511 147 N N 1.543 120.121 118.700 -0.203 0.000 2.458 147 N HA -0.008 4.732 4.740 0.000 0.000 0.258 147 N C 1.333 176.851 175.510 0.013 0.000 1.219 147 N CA -0.009 52.947 53.050 -0.156 0.000 0.902 147 N CB 1.016 39.458 38.487 -0.076 0.000 1.076 147 N HN 0.212 nan 8.380 nan 0.000 0.455 148 I N 3.788 124.445 120.570 0.145 0.000 2.423 148 I HA -0.239 3.931 4.170 0.000 0.000 0.254 148 I C 1.421 177.524 176.117 -0.023 0.000 1.151 148 I CA 1.170 62.507 61.300 0.061 0.000 1.421 148 I CB 0.235 38.274 38.000 0.064 0.000 1.079 148 I HN 0.596 nan 8.210 nan 0.000 0.431 149 L N 0.237 121.444 121.223 -0.027 0.000 2.591 149 L HA 0.091 4.431 4.340 0.000 0.000 0.228 149 L C 0.596 177.416 176.870 -0.083 0.000 1.133 149 L CA -0.393 54.384 54.840 -0.105 0.000 0.880 149 L CB -0.015 41.957 42.059 -0.145 0.000 1.033 149 L HN -0.076 nan 8.230 nan 0.000 0.450 150 V N 1.124 121.009 119.914 -0.049 0.000 2.599 150 V HA 0.409 4.530 4.120 0.000 0.000 0.300 150 V C 0.854 176.918 176.094 -0.050 0.000 1.034 150 V CA 0.782 63.057 62.300 -0.043 0.000 1.115 150 V CB 0.030 31.833 31.823 -0.033 0.000 0.934 150 V HN 0.541 nan 8.190 nan 0.000 0.485 151 G N 6.067 114.839 108.800 -0.048 0.000 2.353 151 G HA2 0.042 4.003 3.960 0.000 0.000 0.615 151 G HA3 0.042 4.003 3.960 0.000 0.000 0.615 151 G C -3.145 171.724 174.900 -0.052 0.000 1.280 151 G CA -1.008 44.066 45.100 -0.045 0.000 1.000 151 G HN 0.641 nan 8.290 nan 0.000 0.516 152 P HA 0.234 nan 4.420 nan 0.000 0.262 152 P C -0.020 177.255 177.300 -0.042 0.000 1.182 152 P CA -0.067 63.010 63.100 -0.037 0.000 0.761 152 P CB 0.366 32.053 31.700 -0.022 0.000 0.795 153 N N 2.796 121.467 118.700 -0.048 0.000 2.497 153 N HA -0.016 4.725 4.740 0.000 0.000 0.268 153 N C -0.270 175.264 175.510 0.041 0.000 1.171 153 N CA 0.024 53.060 53.050 -0.024 0.000 0.948 153 N CB 0.212 38.678 38.487 -0.036 0.000 1.069 153 N HN 0.147 nan 8.380 nan 0.000 0.460 154 Q N 2.795 122.661 119.800 0.110 0.000 2.472 154 Q HA 0.058 4.398 4.340 0.000 0.000 0.227 154 Q C 0.401 176.528 176.000 0.213 0.000 1.156 154 Q CA -0.082 55.834 55.803 0.188 0.000 0.924 154 Q CB 0.696 29.628 28.738 0.323 0.000 1.354 154 Q HN 0.662 nan 8.270 nan 0.000 0.525 155 E N 1.438 121.688 120.200 0.083 0.000 2.204 155 E HA -0.165 4.185 4.350 0.000 0.000 0.195 155 E C 1.442 178.015 176.600 -0.046 0.000 0.990 155 E CA 1.033 57.447 56.400 0.024 0.000 0.821 155 E CB 0.094 29.789 29.700 -0.010 0.000 0.750 155 E HN 0.601 nan 8.360 nan 0.000 0.477 156 A N 0.299 123.045 122.820 -0.123 0.000 1.986 156 A HA -0.168 4.153 4.320 0.000 0.000 0.220 156 A C 1.755 179.051 177.584 -0.480 0.000 1.171 156 A CA 1.300 53.118 52.037 -0.364 0.000 0.640 156 A CB -0.509 18.135 19.000 -0.593 0.000 0.811 156 A HN 0.173 nan 8.150 nan 0.000 0.451 157 F N -1.768 118.174 119.950 -0.013 0.000 2.559 157 F HA 0.436 4.963 4.527 0.000 0.000 0.286 157 F C 1.443 177.089 175.800 -0.256 0.000 1.108 157 F CA 0.620 58.593 58.000 -0.044 0.000 1.436 157 F CB 0.184 39.231 39.000 0.078 0.000 1.130 157 F HN 0.401 nan 8.300 nan 0.000 0.584 158 G N -1.148 107.513 108.800 -0.232 0.000 2.428 158 G HA2 0.352 4.312 3.960 0.000 0.000 0.304 158 G HA3 0.352 4.312 3.960 0.000 0.000 0.304 158 G C -1.371 173.350 174.900 -0.299 0.000 1.303 158 G CA -0.560 44.153 45.100 -0.646 0.000 0.825 158 G HN -0.157 nan 8.290 nan 0.000 0.484 159 T N -1.120 113.307 114.554 -0.212 0.000 2.902 159 T HA 0.424 4.775 4.350 0.000 0.000 0.280 159 T C 1.695 176.451 174.700 0.093 0.000 0.992 159 T CA -0.022 62.075 62.100 -0.005 0.000 1.015 159 T CB 1.404 70.277 68.868 0.008 0.000 1.044 159 T HN 0.672 nan 8.240 nan 0.000 0.520 160 R N 1.431 121.892 120.500 -0.066 0.000 2.073 160 R HA 0.049 4.389 4.340 0.000 0.000 0.234 160 R C -0.040 175.992 176.300 -0.448 0.000 1.134 160 R CA 1.766 57.658 56.100 -0.347 0.000 0.952 160 R CB -0.342 29.556 30.300 -0.670 0.000 0.850 160 R HN 0.548 nan 8.270 nan 0.000 0.433 161 F N 2.642 122.646 119.950 0.091 0.000 2.371 161 F HA 0.422 4.949 4.527 0.000 0.000 0.343 161 F C -1.983 173.868 175.800 0.086 0.000 1.150 161 F CA -2.957 55.090 58.000 0.078 0.000 1.220 161 F CB 0.903 39.935 39.000 0.053 0.000 1.475 161 F HN 0.010 nan 8.300 nan 0.000 0.521 162 P HA 0.265 nan 4.420 nan 0.000 0.271 162 P C -0.348 177.042 177.300 0.151 0.000 1.216 162 P CA -0.111 63.098 63.100 0.182 0.000 0.771 162 P CB 1.264 33.094 31.700 0.217 0.000 0.864 163 A N 3.191 126.073 122.820 0.104 0.000 2.340 163 A HA 0.378 4.698 4.320 0.000 0.000 0.268 163 A C 0.677 178.290 177.584 0.048 0.000 1.100 163 A CA -0.537 51.543 52.037 0.073 0.000 0.803 163 A CB 0.020 19.050 19.000 0.050 0.000 1.043 163 A HN 0.632 nan 8.150 nan 0.000 0.488 164 L N 1.944 123.185 121.223 0.031 0.000 3.110 164 L HA 0.126 4.466 4.340 0.000 0.000 0.266 164 L C 0.719 177.566 176.870 -0.039 0.000 1.257 164 L CA -0.090 54.741 54.840 -0.014 0.000 1.038 164 L CB 0.056 42.106 42.059 -0.014 0.000 1.395 164 L HN 0.783 nan 8.230 nan 0.000 0.566 165 S N -0.900 114.793 115.700 -0.012 0.000 2.533 165 S HA 0.066 4.536 4.470 0.000 0.000 0.282 165 S C 0.919 175.509 174.600 -0.017 0.000 1.304 165 S CA -0.335 57.861 58.200 -0.007 0.000 1.063 165 S CB 0.773 63.977 63.200 0.005 0.000 0.881 165 S HN 0.499 nan 8.310 nan 0.000 0.493 166 N N 0.886 119.583 118.700 -0.005 0.000 2.721 166 N HA -0.241 4.499 4.740 0.000 0.000 0.249 166 N C 0.929 176.405 175.510 -0.056 0.000 1.072 166 N CA 0.878 53.927 53.050 -0.001 0.000 0.710 166 N CB -1.379 37.110 38.487 0.003 0.000 0.993 166 N HN 0.893 nan 8.380 nan 0.000 0.547 167 A N -0.861 121.883 122.820 -0.127 0.000 1.908 167 A HA -0.113 4.207 4.320 0.000 0.000 0.218 167 A C 0.609 177.885 177.584 -0.513 0.000 1.181 167 A CA 1.381 53.212 52.037 -0.343 0.000 0.627 167 A CB -0.348 18.352 19.000 -0.500 0.000 0.818 167 A HN 0.454 nan 8.150 nan 0.000 0.445 168 Y N 0.710 121.011 120.300 0.001 0.000 2.676 168 Y HA 0.350 4.900 4.550 0.000 0.000 0.338 168 Y C -0.008 175.914 175.900 0.037 0.000 1.057 168 Y CA -1.330 56.781 58.100 0.017 0.000 1.314 168 Y CB -0.172 38.293 38.460 0.009 0.000 1.164 168 Y HN 0.294 nan 8.280 nan 0.000 0.509 169 D N 2.794 123.252 120.400 0.096 0.000 2.662 169 D HA -0.115 4.525 4.640 0.000 0.000 0.237 169 D C 1.492 177.849 176.300 0.096 0.000 1.154 169 D CA 0.384 54.425 54.000 0.068 0.000 0.861 169 D CB 0.854 41.677 40.800 0.039 0.000 1.146 169 D HN 0.673 nan 8.370 nan 0.000 0.518 170 R N 2.740 123.284 120.500 0.073 0.000 2.115 170 R HA -0.130 4.210 4.340 0.000 0.000 0.230 170 R C 0.751 177.082 176.300 0.053 0.000 1.111 170 R CA 1.072 57.216 56.100 0.074 0.000 0.976 170 R CB -0.100 30.234 30.300 0.057 0.000 0.870 170 R HN 0.407 nan 8.270 nan 0.000 0.445 171 D N 1.315 121.732 120.400 0.028 0.000 2.149 171 D HA -0.057 4.583 4.640 0.000 0.000 0.201 171 D C 2.132 178.419 176.300 -0.020 0.000 0.972 171 D CA 0.953 54.955 54.000 0.003 0.000 0.835 171 D CB -0.023 40.772 40.800 -0.008 0.000 0.966 171 D HN 0.260 nan 8.370 nan 0.000 0.476 172 L N 0.590 121.801 121.223 -0.020 0.000 2.093 172 L HA -0.104 4.236 4.340 0.000 0.000 0.208 172 L C 2.632 179.453 176.870 -0.082 0.000 1.085 172 L CA 0.921 55.704 54.840 -0.095 0.000 0.755 172 L CB -0.176 41.846 42.059 -0.061 0.000 0.904 172 L HN -0.072 nan 8.230 nan 0.000 0.435 173 R N 0.045 120.598 120.500 0.089 0.000 2.075 173 R HA -0.181 4.159 4.340 0.000 0.000 0.232 173 R C 2.317 178.676 176.300 0.098 0.000 1.126 173 R CA 1.223 57.426 56.100 0.172 0.000 0.963 173 R CB -0.237 30.178 30.300 0.191 0.000 0.858 173 R HN 0.267 nan 8.270 nan 0.000 0.435 174 K N 0.956 121.387 120.400 0.052 0.000 2.057 174 K HA -0.171 4.149 4.320 0.000 0.000 0.207 174 K C 2.084 178.689 176.600 0.009 0.000 1.049 174 K CA 1.163 57.470 56.287 0.034 0.000 0.931 174 K CB -0.109 32.403 32.500 0.019 0.000 0.714 174 K HN 0.027 nan 8.250 nan 0.000 0.440 175 L N 0.847 122.045 121.223 -0.042 0.000 2.093 175 L HA -0.064 4.276 4.340 0.000 0.000 0.208 175 L C 2.149 178.978 176.870 -0.069 0.000 1.085 175 L CA 1.972 56.766 54.840 -0.077 0.000 0.755 175 L CB -0.555 41.420 42.059 -0.141 0.000 0.904 175 L HN 0.211 nan 8.230 nan 0.000 0.435 176 A N -1.229 121.526 122.820 -0.109 0.000 1.898 176 A HA -0.099 4.221 4.320 0.000 0.000 0.216 176 A C 2.222 180.030 177.584 0.373 0.000 1.181 176 A CA 1.789 53.822 52.037 -0.005 0.000 0.620 176 A CB -0.973 17.899 19.000 -0.213 0.000 0.819 176 A HN 0.291 nan 8.150 nan 0.000 0.442 177 V N -0.011 120.045 119.914 0.237 0.000 2.358 177 V HA -0.246 3.874 4.120 0.000 0.000 0.246 177 V C 2.738 178.861 176.094 0.048 0.000 1.047 177 V CA 2.251 64.651 62.300 0.167 0.000 1.035 177 V CB -0.702 31.190 31.823 0.114 0.000 0.658 177 V HN 0.702 nan 8.190 nan 0.000 0.452 178 Q N 0.443 120.263 119.800 0.034 0.000 2.084 178 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 178 Q C 2.019 178.001 176.000 -0.030 0.000 0.978 178 Q CA 2.183 57.980 55.803 -0.010 0.000 0.844 178 Q CB -0.694 28.039 28.738 -0.009 0.000 0.898 178 Q HN 0.438 nan 8.270 nan 0.000 0.426 179 V N 0.744 120.676 119.914 0.030 0.000 2.358 179 V HA -0.222 3.899 4.120 0.000 0.000 0.246 179 V C 2.300 178.311 176.094 -0.138 0.000 1.047 179 V CA 1.680 64.007 62.300 0.045 0.000 1.035 179 V CB -1.259 30.678 31.823 0.189 0.000 0.658 179 V HN 0.510 nan 8.190 nan 0.000 0.452 180 A N -0.501 122.150 122.820 -0.282 0.000 1.898 180 A HA -0.181 4.139 4.320 0.000 0.000 0.216 180 A C 2.213 179.296 177.584 -0.836 0.000 1.181 180 A CA 1.525 52.900 52.037 -1.104 0.000 0.620 180 A CB -0.401 18.027 19.000 -0.955 0.000 0.819 180 A HN 0.500 nan 8.150 nan 0.000 0.442 181 E N 0.133 120.096 120.200 -0.395 0.000 2.077 181 E HA -0.217 4.133 4.350 0.000 0.000 0.193 181 E C 1.992 178.465 176.600 -0.212 0.000 0.989 181 E CA 1.552 57.797 56.400 -0.257 0.000 0.800 181 E CB -0.411 29.206 29.700 -0.140 0.000 0.746 181 E HN 0.972 nan 8.360 nan 0.000 0.452 182 E N 0.151 120.245 120.200 -0.176 0.000 2.427 182 E HA -0.057 4.293 4.350 0.000 0.000 0.196 182 E C 1.026 177.570 176.600 -0.093 0.000 1.028 182 E CA 0.482 56.820 56.400 -0.103 0.000 0.864 182 E CB -0.012 29.652 29.700 -0.060 0.000 0.813 182 E HN 0.058 nan 8.360 nan 0.000 0.514 183 N N 0.398 118.995 118.700 -0.171 0.000 2.214 183 N HA 0.084 4.824 4.740 0.000 0.000 0.214 183 N C 0.526 176.026 175.510 -0.016 0.000 1.132 183 N CA 0.682 53.699 53.050 -0.056 0.000 0.856 183 N CB 1.426 39.959 38.487 0.078 0.000 1.020 183 N HN 0.398 nan 8.380 nan 0.000 0.509 184 G N 1.702 110.421 108.800 -0.134 0.000 2.136 184 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 184 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 184 G C 0.128 175.052 174.900 0.041 0.000 0.989 184 G CA 0.355 45.437 45.100 -0.031 0.000 0.682 184 G HN 0.463 nan 8.290 nan 0.000 0.522 185 F N -1.354 118.544 119.950 -0.086 0.000 2.835 185 F HA 0.603 5.130 4.527 0.000 0.000 0.342 185 F C 1.325 177.028 175.800 -0.161 0.000 1.202 185 F CA -0.255 57.676 58.000 -0.114 0.000 1.240 185 F CB -0.080 38.860 39.000 -0.101 0.000 1.005 185 F HN 0.075 nan 8.300 nan 0.000 0.507 186 G N 1.875 110.498 108.800 -0.294 0.000 2.448 186 G HA2 -0.316 3.645 3.960 0.000 0.000 0.219 186 G HA3 -0.316 3.645 3.960 0.000 0.000 0.219 186 G C 1.550 176.356 174.900 -0.157 0.000 1.127 186 G CA 1.017 45.970 45.100 -0.246 0.000 0.766 186 G HN 0.555 nan 8.290 nan 0.000 0.552 187 N N 0.977 119.613 118.700 -0.105 0.000 2.443 187 N HA -0.067 4.674 4.740 0.000 0.000 0.184 187 N C 1.907 177.334 175.510 -0.137 0.000 1.037 187 N CA 0.741 53.733 53.050 -0.097 0.000 0.896 187 N CB -0.367 38.092 38.487 -0.047 0.000 0.959 187 N HN 0.395 nan 8.380 nan 0.000 0.442 188 L N 0.475 121.629 121.223 -0.114 0.000 2.446 188 L HA 0.196 4.537 4.340 0.000 0.000 0.219 188 L C 0.300 177.050 176.870 -0.201 0.000 1.116 188 L CA 0.008 54.757 54.840 -0.151 0.000 0.844 188 L CB 0.237 42.185 42.059 -0.185 0.000 0.970 188 L HN -0.081 nan 8.230 nan 0.000 0.457 189 V N 0.645 120.426 119.914 -0.222 0.000 2.407 189 V HA 0.287 4.407 4.120 0.000 0.000 0.278 189 V C -0.159 175.750 176.094 -0.308 0.000 1.037 189 V CA -0.536 61.705 62.300 -0.099 0.000 0.900 189 V CB 0.919 32.730 31.823 -0.021 0.000 0.983 189 V HN 0.154 nan 8.190 nan 0.000 0.459 190 H N 3.430 122.605 119.070 0.175 0.000 2.855 190 H HA 0.608 5.164 4.556 0.000 0.000 0.363 190 H C -1.020 174.401 175.328 0.155 0.000 1.185 190 H CA -0.854 55.274 56.048 0.132 0.000 1.174 190 H CB 2.355 32.178 29.762 0.101 0.000 1.857 190 H HN 0.569 nan 8.280 nan 0.000 0.565 191 Q N 0.378 120.326 119.800 0.248 0.000 2.337 191 Q HA 0.597 4.937 4.340 0.000 0.000 0.270 191 Q C -0.417 175.657 176.000 0.123 0.000 1.043 191 Q CA -0.938 54.966 55.803 0.168 0.000 0.794 191 Q CB 3.197 32.017 28.738 0.136 0.000 1.281 191 Q HN 0.876 nan 8.270 nan 0.000 0.446 192 G N 0.322 109.171 108.800 0.081 0.000 2.682 192 G HA2 0.532 4.492 3.960 0.000 0.000 0.303 192 G HA3 0.532 4.492 3.960 0.000 0.000 0.303 192 G C -1.507 173.410 174.900 0.029 0.000 1.341 192 G CA -0.473 44.662 45.100 0.058 0.000 0.784 192 G HN 0.335 nan 8.290 nan 0.000 0.497 193 V N 0.641 120.584 119.914 0.047 0.000 2.394 193 V HA 0.428 4.548 4.120 0.000 0.000 0.282 193 V C -0.908 175.256 176.094 0.117 0.000 1.031 193 V CA -0.578 61.761 62.300 0.066 0.000 0.881 193 V CB 1.044 32.906 31.823 0.065 0.000 0.982 193 V HN 0.640 nan 8.190 nan 0.000 0.451 194 Y N 4.903 125.202 120.300 -0.001 0.000 2.330 194 Y HA 0.658 5.208 4.550 0.000 0.000 0.336 194 Y C -0.285 175.663 175.900 0.080 0.000 1.036 194 Y CA -0.499 57.615 58.100 0.024 0.000 1.125 194 Y CB 1.762 40.214 38.460 -0.014 0.000 1.194 194 Y HN 0.452 nan 8.280 nan 0.000 0.469 195 V N 8.642 128.430 119.914 -0.211 0.000 2.513 195 V HA 0.427 4.547 4.120 0.000 0.000 0.299 195 V C -0.659 175.254 176.094 -0.301 0.000 1.035 195 V CA -0.954 61.282 62.300 -0.107 0.000 0.889 195 V CB 1.515 33.308 31.823 -0.049 0.000 0.988 195 V HN 0.958 nan 8.190 nan 0.000 0.440 196 M N 6.296 125.898 119.600 0.002 0.000 2.108 196 M HA 0.428 4.908 4.480 0.000 0.000 0.354 196 M C -0.375 175.956 176.300 0.051 0.000 1.229 196 M CA -0.237 55.105 55.300 0.071 0.000 1.081 196 M CB 0.492 33.253 32.600 0.267 0.000 1.606 196 M HN 0.821 nan 8.290 nan 0.000 0.467 197 N N 3.724 122.428 118.700 0.006 0.000 2.426 197 N HA 0.324 5.064 4.740 0.000 0.000 0.257 197 N C 0.947 176.495 175.510 0.063 0.000 1.002 197 N CA 0.120 53.181 53.050 0.017 0.000 0.942 197 N CB 1.487 39.959 38.487 -0.025 0.000 1.112 197 N HN 0.799 nan 8.380 nan 0.000 0.499 198 G N 2.546 111.393 108.800 0.079 0.000 2.503 198 G HA2 0.090 4.050 3.960 0.000 0.000 0.221 198 G HA3 0.090 4.050 3.960 0.000 0.000 0.221 198 G C 0.819 175.796 174.900 0.129 0.000 1.131 198 G CA 0.739 45.908 45.100 0.116 0.000 0.756 198 G HN 1.180 nan 8.290 nan 0.000 0.572 199 G N -0.349 108.473 108.800 0.035 0.000 2.725 199 G HA2 -0.048 3.912 3.960 0.000 0.000 0.220 199 G HA3 -0.048 3.912 3.960 0.000 0.000 0.220 199 G C -1.169 173.710 174.900 -0.034 0.000 1.357 199 G CA 0.141 45.204 45.100 -0.061 0.000 0.866 199 G HN 0.473 nan 8.290 nan 0.000 0.548 200 P HA 0.285 nan 4.420 nan 0.000 0.267 200 P C 0.619 177.701 177.300 -0.363 0.000 1.289 200 P CA 0.067 62.935 63.100 -0.387 0.000 0.866 200 P CB -0.024 31.425 31.700 -0.419 0.000 1.309 201 C N 0.936 120.112 119.300 -0.206 0.000 2.642 201 C HA 0.116 4.576 4.460 0.000 0.000 0.420 201 C C 1.110 175.989 174.990 -0.185 0.000 1.349 201 C CA -0.226 58.700 59.018 -0.154 0.000 1.821 201 C CB -1.481 26.224 27.740 -0.057 0.000 2.637 201 C HN 0.246 nan 8.230 nan 0.000 0.605 202 Y N 1.025 121.277 120.300 -0.080 0.000 2.511 202 Y HA 0.143 4.693 4.550 0.000 0.000 0.347 202 Y C 1.032 176.900 175.900 -0.052 0.000 1.257 202 Y CA 0.242 58.301 58.100 -0.068 0.000 1.469 202 Y CB 0.478 38.901 38.460 -0.061 0.000 1.353 202 Y HN 0.603 nan 8.280 nan 0.000 0.617 203 E N 0.355 120.644 120.200 0.148 0.000 2.354 203 E HA 0.161 4.512 4.350 0.000 0.000 0.269 203 E C -0.069 176.560 176.600 0.047 0.000 1.036 203 E CA -0.448 55.988 56.400 0.060 0.000 0.876 203 E CB 0.482 30.204 29.700 0.037 0.000 1.009 203 E HN 0.520 nan 8.360 nan 0.000 0.416 204 T N -0.226 114.342 114.554 0.024 0.000 2.828 204 T HA 0.157 4.507 4.350 0.000 0.000 0.290 204 T C -1.767 172.935 174.700 0.003 0.000 1.019 204 T CA -1.566 60.541 62.100 0.012 0.000 1.031 204 T CB 0.772 69.644 68.868 0.007 0.000 1.001 204 T HN 0.129 nan 8.240 nan 0.000 0.531 205 P HA -0.059 nan 4.420 nan 0.000 0.215 205 P C 1.652 178.948 177.300 -0.006 0.000 1.153 205 P CA 1.604 64.699 63.100 -0.008 0.000 0.853 205 P CB -0.319 31.374 31.700 -0.011 0.000 0.788 206 A N -0.339 122.478 122.820 -0.004 0.000 1.930 206 A HA -0.215 4.106 4.320 0.000 0.000 0.217 206 A C 2.136 179.718 177.584 -0.002 0.000 1.175 206 A CA 1.587 53.622 52.037 -0.003 0.000 0.627 206 A CB -1.124 17.874 19.000 -0.002 0.000 0.815 206 A HN 0.173 nan 8.150 nan 0.000 0.443 207 E N -0.827 119.372 120.200 -0.001 0.000 2.047 207 E HA -0.167 4.183 4.350 0.000 0.000 0.191 207 E C 2.057 178.655 176.600 -0.003 0.000 0.987 207 E CA 1.329 57.728 56.400 -0.001 0.000 0.799 207 E CB -0.338 29.363 29.700 0.002 0.000 0.752 207 E HN 0.672 nan 8.360 nan 0.000 0.449 208 C N 0.391 119.689 119.300 -0.004 0.000 2.429 208 C HA -0.114 4.346 4.460 0.000 0.000 0.277 208 C C 2.846 177.830 174.990 -0.010 0.000 1.262 208 C CA 1.110 60.123 59.018 -0.009 0.000 1.733 208 C CB -0.923 26.811 27.740 -0.011 0.000 2.010 208 C HN 0.511 nan 8.230 nan 0.000 0.483 209 T N 0.820 115.369 114.554 -0.008 0.000 2.746 209 T HA -0.232 4.119 4.350 0.000 0.000 0.267 209 T C 1.820 176.517 174.700 -0.004 0.000 1.039 209 T CA 1.745 63.841 62.100 -0.007 0.000 1.142 209 T CB -0.357 68.507 68.868 -0.006 0.000 0.866 209 T HN 0.611 nan 8.240 nan 0.000 0.444 210 M N 0.558 120.157 119.600 -0.002 0.000 2.080 210 M HA -0.070 4.410 4.480 0.000 0.000 0.260 210 M C 1.962 178.263 176.300 0.001 0.000 1.068 210 M CA 1.711 57.011 55.300 0.001 0.000 1.109 210 M CB -0.289 32.312 32.600 0.002 0.000 1.342 210 M HN 0.219 nan 8.290 nan 0.000 0.405 211 L N 0.051 121.273 121.223 -0.002 0.000 2.056 211 L HA -0.202 4.138 4.340 0.000 0.000 0.207 211 L C 2.499 179.368 176.870 -0.003 0.000 1.078 211 L CA 0.590 55.428 54.840 -0.003 0.000 0.749 211 L CB -0.833 41.218 42.059 -0.015 0.000 0.901 211 L HN 0.387 nan 8.230 nan 0.000 0.433 212 L N 0.302 121.521 121.223 -0.006 0.000 2.042 212 L HA -0.196 4.144 4.340 0.000 0.000 0.210 212 L C 2.145 179.015 176.870 0.000 0.000 1.076 212 L CA 1.826 56.663 54.840 -0.006 0.000 0.749 212 L CB -0.754 41.299 42.059 -0.010 0.000 0.893 212 L HN 0.261 nan 8.230 nan 0.000 0.432 213 N N -0.822 117.879 118.700 0.002 0.000 2.459 213 N HA -0.079 4.661 4.740 0.000 0.000 0.181 213 N C 1.624 177.139 175.510 0.010 0.000 1.046 213 N CA 1.134 54.187 53.050 0.005 0.000 0.904 213 N CB -0.185 38.304 38.487 0.004 0.000 0.964 213 N HN 0.481 nan 8.380 nan 0.000 0.444 214 M N -0.880 118.727 119.600 0.012 0.000 2.619 214 M HA 0.107 4.588 4.480 0.000 0.000 0.251 214 M C 0.828 177.142 176.300 0.024 0.000 1.106 214 M CA 0.477 55.788 55.300 0.019 0.000 1.086 214 M CB 0.342 32.956 32.600 0.023 0.000 1.465 214 M HN 0.186 nan 8.290 nan 0.000 0.506 215 G N 0.247 109.058 108.800 0.019 0.000 2.131 215 G HA2 -0.179 3.781 3.960 0.000 0.000 0.201 215 G HA3 -0.179 3.781 3.960 0.000 0.000 0.201 215 G C -0.225 174.690 174.900 0.025 0.000 1.000 215 G CA -0.635 44.478 45.100 0.022 0.000 0.680 215 G HN 0.447 nan 8.290 nan 0.000 0.514 216 C N 0.842 120.153 119.300 0.017 0.000 2.388 216 C HA 0.596 5.057 4.460 0.000 0.000 0.362 216 C C 1.302 176.293 174.990 0.002 0.000 1.266 216 C CA -0.357 58.669 59.018 0.013 0.000 2.028 216 C CB 1.166 28.905 27.740 -0.003 0.000 2.440 216 C HN 0.474 nan 8.230 nan 0.000 0.547 217 D N 0.479 120.884 120.400 0.008 0.000 2.323 217 D HA 0.075 4.715 4.640 0.000 0.000 0.218 217 D C 0.477 176.773 176.300 -0.006 0.000 0.973 217 D CA 1.104 55.104 54.000 0.000 0.000 0.890 217 D CB 0.512 41.321 40.800 0.015 0.000 1.011 217 D HN 0.542 nan 8.370 nan 0.000 0.499 218 V N -1.468 118.443 119.914 -0.005 0.000 3.007 218 V HA 0.692 4.812 4.120 0.000 0.000 0.311 218 V C -0.681 175.306 176.094 -0.178 0.000 1.120 218 V CA -1.032 61.250 62.300 -0.029 0.000 0.980 218 V CB 2.649 34.513 31.823 0.069 0.000 1.033 218 V HN -0.180 nan 8.190 nan 0.000 0.429 219 V N 2.294 122.084 119.914 -0.207 0.000 2.656 219 V HA 1.035 5.155 4.120 0.000 0.000 0.307 219 V C 0.253 176.156 176.094 -0.319 0.000 1.051 219 V CA 0.827 62.923 62.300 -0.340 0.000 0.893 219 V CB 1.357 33.084 31.823 -0.160 0.000 0.999 219 V HN 1.696 nan 8.190 nan 0.000 0.426 220 G N 4.487 112.979 108.800 -0.514 0.000 2.788 220 G HA2 0.517 4.477 3.960 0.000 0.000 0.293 220 G HA3 0.517 4.477 3.960 0.000 0.000 0.293 220 G C -0.614 174.309 174.900 0.039 0.000 1.392 220 G CA -0.622 44.423 45.100 -0.091 0.000 0.810 220 G HN 0.664 nan 8.290 nan 0.000 0.508 221 M N 0.997 120.707 119.600 0.182 0.000 2.496 221 M HA 0.311 4.791 4.480 0.000 0.000 0.330 221 M C 0.501 177.007 176.300 0.342 0.000 1.133 221 M CA -0.220 55.212 55.300 0.220 0.000 0.964 221 M CB 0.762 33.442 32.600 0.133 0.000 1.401 221 M HN 0.566 nan 8.290 nan 0.000 0.520 222 S N -2.450 113.471 115.700 0.367 0.000 2.880 222 S HA 0.702 5.173 4.470 0.000 0.000 0.308 222 S C 0.449 175.138 174.600 0.150 0.000 1.195 222 S CA 0.255 58.633 58.200 0.297 0.000 0.866 222 S CB 2.052 65.476 63.200 0.373 0.000 1.254 222 S HN 0.215 nan 8.310 nan 0.000 0.571 223 T N 0.846 115.415 114.554 0.025 0.000 13.126 223 T HA -0.226 4.124 4.350 0.000 0.000 0.416 223 T C 1.295 175.891 174.700 -0.173 0.000 1.468 223 T CA 1.434 63.466 62.100 -0.113 0.000 2.402 223 T CB -2.236 66.463 68.868 -0.281 0.000 2.777 223 T HN 0.730 nan 8.240 nan 0.000 0.620 224 I N 2.419 122.849 120.570 -0.233 0.000 2.151 224 I HA -0.155 4.015 4.170 0.000 0.000 0.243 224 I C -0.684 175.120 176.117 -0.522 0.000 1.080 224 I CA 2.204 63.213 61.300 -0.484 0.000 1.339 224 I CB -1.370 36.160 38.000 -0.784 0.000 1.039 224 I HN 0.369 nan 8.210 nan 0.000 0.409 225 P HA -0.168 nan 4.420 nan 0.000 0.215 225 P C 1.315 178.520 177.300 -0.158 0.000 1.153 225 P CA 1.488 64.460 63.100 -0.212 0.000 0.853 225 P CB -0.014 31.665 31.700 -0.035 0.000 0.788 226 E N -0.707 119.413 120.200 -0.133 0.000 2.077 226 E HA -0.116 4.235 4.350 0.000 0.000 0.193 226 E C 1.978 178.514 176.600 -0.107 0.000 0.989 226 E CA 0.989 57.324 56.400 -0.108 0.000 0.800 226 E CB -0.722 28.927 29.700 -0.085 0.000 0.746 226 E HN 0.019 nan 8.360 nan 0.000 0.452 227 V N 0.740 120.577 119.914 -0.128 0.000 2.343 227 V HA -0.233 3.888 4.120 0.000 0.000 0.247 227 V C 2.272 178.300 176.094 -0.109 0.000 1.051 227 V CA 1.296 63.523 62.300 -0.122 0.000 1.036 227 V CB -0.328 31.430 31.823 -0.108 0.000 0.654 227 V HN 0.149 nan 8.190 nan 0.000 0.451 228 V N -0.129 119.711 119.914 -0.123 0.000 2.343 228 V HA -0.232 3.888 4.120 0.000 0.000 0.247 228 V C 2.310 178.394 176.094 -0.016 0.000 1.051 228 V CA 1.744 64.012 62.300 -0.053 0.000 1.036 228 V CB -0.489 31.297 31.823 -0.062 0.000 0.654 228 V HN 0.389 nan 8.190 nan 0.000 0.451 229 I N 0.500 121.036 120.570 -0.056 0.000 2.286 229 I HA -0.187 3.983 4.170 0.000 0.000 0.248 229 I C 2.660 178.779 176.117 0.004 0.000 1.115 229 I CA 1.873 63.145 61.300 -0.047 0.000 1.392 229 I CB -1.623 36.308 38.000 -0.115 0.000 1.065 229 I HN 0.311 nan 8.210 nan 0.000 0.418 230 A N 0.797 123.601 122.820 -0.028 0.000 1.873 230 A HA -0.167 4.153 4.320 0.000 0.000 0.215 230 A C 2.368 179.950 177.584 -0.003 0.000 1.186 230 A CA 1.130 53.154 52.037 -0.021 0.000 0.616 230 A CB -0.357 18.617 19.000 -0.044 0.000 0.823 230 A HN 0.205 nan 8.150 nan 0.000 0.442 231 R N -0.681 119.812 120.500 -0.011 0.000 2.092 231 R HA -0.111 4.230 4.340 0.000 0.000 0.231 231 R C 2.114 178.441 176.300 0.045 0.000 1.119 231 R CA 1.475 57.570 56.100 -0.007 0.000 0.970 231 R CB -1.313 28.966 30.300 -0.035 0.000 0.864 231 R HN 0.847 nan 8.270 nan 0.000 0.440 232 H N 0.491 119.554 119.070 -0.012 0.000 2.353 232 H HA -0.141 4.415 4.556 0.000 0.000 0.298 232 H C 1.377 176.727 175.328 0.037 0.000 1.103 232 H CA 2.048 58.103 56.048 0.012 0.000 1.293 232 H CB 0.222 29.987 29.762 0.005 0.000 1.372 232 H HN 0.347 nan 8.280 nan 0.000 0.501 233 C N -0.726 118.595 119.300 0.035 0.000 2.754 233 C HA 0.563 5.023 4.460 0.000 0.000 0.276 233 C C 1.571 176.570 174.990 0.015 0.000 1.264 233 C CA 0.306 59.343 59.018 0.032 0.000 1.700 233 C CB -0.527 27.314 27.740 0.169 0.000 1.885 233 C HN 0.757 nan 8.230 nan 0.000 0.607 234 G N 1.345 110.141 108.800 -0.006 0.000 2.132 234 G HA2 -0.193 3.767 3.960 0.000 0.000 0.228 234 G HA3 -0.193 3.767 3.960 0.000 0.000 0.228 234 G C -0.287 174.610 174.900 -0.005 0.000 1.000 234 G CA 0.191 45.283 45.100 -0.012 0.000 0.693 234 G HN 0.700 nan 8.290 nan 0.000 0.515 235 I N 0.931 121.499 120.570 -0.003 0.000 2.365 235 I HA 0.236 4.407 4.170 0.000 0.000 0.291 235 I C 1.004 177.108 176.117 -0.021 0.000 1.004 235 I CA -0.579 60.718 61.300 -0.006 0.000 1.311 235 I CB 1.092 39.091 38.000 -0.002 0.000 1.401 235 I HN 0.165 nan 8.210 nan 0.000 0.491 236 Q N 4.354 124.143 119.800 -0.018 0.000 2.352 236 Q HA 0.356 4.696 4.340 0.000 0.000 0.260 236 Q C -0.936 175.055 176.000 -0.014 0.000 0.976 236 Q CA -0.204 55.586 55.803 -0.021 0.000 0.881 236 Q CB 1.669 30.398 28.738 -0.015 0.000 1.235 236 Q HN 0.410 nan 8.270 nan 0.000 0.419 237 V N 3.297 123.201 119.914 -0.018 0.000 2.540 237 V HA 0.454 4.574 4.120 0.000 0.000 0.302 237 V C -1.088 175.084 176.094 0.130 0.000 1.035 237 V CA -0.728 61.577 62.300 0.008 0.000 0.873 237 V CB 1.334 33.097 31.823 -0.101 0.000 0.992 237 V HN 0.648 nan 8.190 nan 0.000 0.428 238 F N 4.176 124.107 119.950 -0.032 0.000 2.493 238 F HA 0.840 5.368 4.527 0.000 0.000 0.329 238 F C -0.048 175.740 175.800 -0.021 0.000 1.126 238 F CA -0.351 57.621 58.000 -0.047 0.000 0.937 238 F CB 1.335 40.207 39.000 -0.214 0.000 1.146 238 F HN 0.599 nan 8.300 nan 0.000 0.442 239 A N 5.440 127.876 122.820 -0.639 0.000 2.393 239 A HA 0.826 5.147 4.320 0.000 0.000 0.306 239 A C -1.966 175.205 177.584 -0.689 0.000 1.050 239 A CA -0.673 51.060 52.037 -0.507 0.000 0.724 239 A CB 1.708 20.622 19.000 -0.145 0.000 1.248 239 A HN 0.622 nan 8.150 nan 0.000 0.424 240 V N 1.277 120.933 119.914 -0.431 0.000 2.638 240 V HA 0.527 4.648 4.120 0.000 0.000 0.306 240 V C 0.059 176.155 176.094 0.004 0.000 1.052 240 V CA -0.623 61.565 62.300 -0.188 0.000 0.885 240 V CB 2.057 33.842 31.823 -0.063 0.000 0.999 240 V HN 0.866 nan 8.190 nan 0.000 0.424 241 S N 4.199 119.961 115.700 0.102 0.000 2.480 241 S HA 0.598 5.068 4.470 0.000 0.000 0.286 241 S C -0.440 174.335 174.600 0.292 0.000 1.180 241 S CA -0.365 57.947 58.200 0.187 0.000 1.075 241 S CB 1.263 64.609 63.200 0.242 0.000 0.996 241 S HN 0.604 nan 8.310 nan 0.000 0.487 242 L N 5.173 126.563 121.223 0.280 0.000 2.281 242 L HA 0.386 4.726 4.340 0.000 0.000 0.285 242 L C -0.550 176.434 176.870 0.191 0.000 1.074 242 L CA -0.123 54.900 54.840 0.305 0.000 0.817 242 L CB 0.683 42.907 42.059 0.274 0.000 1.168 242 L HN 0.434 nan 8.230 nan 0.000 0.434 243 V N 5.500 125.501 119.914 0.146 0.000 2.390 243 V HA 0.088 4.208 4.120 0.000 0.000 0.260 243 V C 1.344 177.471 176.094 0.055 0.000 1.043 243 V CA 0.708 63.060 62.300 0.087 0.000 1.047 243 V CB -0.167 31.687 31.823 0.052 0.000 1.066 243 V HN 1.011 nan 8.190 nan 0.000 0.481 244 T N 0.275 114.867 114.554 0.064 0.000 3.060 244 T HA 0.137 4.487 4.350 0.000 0.000 0.249 244 T C 0.527 175.232 174.700 0.009 0.000 1.079 244 T CA -0.117 62.010 62.100 0.044 0.000 1.013 244 T CB -0.069 68.841 68.868 0.071 0.000 0.975 244 T HN 0.683 nan 8.240 nan 0.000 0.518 245 N N 0.633 119.332 118.700 -0.001 0.000 2.405 245 N HA 0.294 5.035 4.740 0.000 0.000 0.274 245 N C -1.727 173.757 175.510 -0.043 0.000 1.170 245 N CA -0.853 52.166 53.050 -0.052 0.000 0.848 245 N CB 1.485 39.898 38.487 -0.124 0.000 1.629 245 N HN -0.061 nan 8.380 nan 0.000 0.481 246 I N 1.481 122.016 120.570 -0.058 0.000 2.304 246 I HA 0.174 4.345 4.170 0.000 0.000 0.291 246 I C 0.586 176.668 176.117 -0.058 0.000 1.018 246 I CA -0.405 60.866 61.300 -0.049 0.000 1.260 246 I CB 0.794 38.767 38.000 -0.045 0.000 1.390 246 I HN 0.458 nan 8.210 nan 0.000 0.475 247 S N 5.339 121.012 115.700 -0.046 0.000 2.537 247 S HA 0.201 4.672 4.470 0.000 0.000 0.286 247 S C 0.296 174.870 174.600 -0.043 0.000 1.299 247 S CA -0.502 57.672 58.200 -0.044 0.000 1.067 247 S CB 0.737 63.920 63.200 -0.028 0.000 0.864 247 S HN 0.344 nan 8.310 nan 0.000 0.494 248 V N 5.443 125.329 119.914 -0.046 0.000 2.498 248 V HA 0.192 4.313 4.120 0.000 0.000 0.279 248 V C 0.960 177.037 176.094 -0.028 0.000 1.048 248 V CA -0.203 62.074 62.300 -0.038 0.000 0.967 248 V CB 0.954 32.751 31.823 -0.044 0.000 0.988 248 V HN 0.854 nan 8.190 nan 0.000 0.473 249 L N 2.961 124.170 121.223 -0.023 0.000 2.590 249 L HA 0.286 4.626 4.340 0.000 0.000 0.227 249 L C 0.098 176.959 176.870 -0.015 0.000 1.099 249 L CA 0.241 55.071 54.840 -0.018 0.000 0.872 249 L CB 0.181 42.230 42.059 -0.017 0.000 1.088 249 L HN 0.867 nan 8.230 nan 0.000 0.479 250 D N -0.724 119.666 120.400 -0.016 0.000 2.780 250 D HA 0.402 5.043 4.640 0.000 0.000 0.242 250 D C -0.032 176.259 176.300 -0.015 0.000 1.135 250 D CA -0.710 53.282 54.000 -0.014 0.000 0.859 250 D CB 1.913 42.706 40.800 -0.013 0.000 1.530 250 D HN -0.128 nan 8.370 nan 0.000 0.493 251 V N -0.075 119.832 119.914 -0.012 0.000 3.432 251 V HA 0.287 4.407 4.120 0.000 0.000 0.304 251 V C 0.390 176.477 176.094 -0.013 0.000 1.107 251 V CA -0.178 62.115 62.300 -0.012 0.000 1.153 251 V CB 0.130 31.947 31.823 -0.009 0.000 1.072 251 V HN 1.004 nan 8.190 nan 0.000 0.485 252 E N -0.995 119.197 120.200 -0.014 0.000 3.964 252 E HA -0.128 4.222 4.350 0.000 0.000 0.338 252 E C 0.313 176.902 176.600 -0.017 0.000 0.756 252 E CA 0.649 57.041 56.400 -0.014 0.000 1.332 252 E CB -1.986 27.707 29.700 -0.012 0.000 1.681 252 E HN 1.216 nan 8.360 nan 0.000 0.397 261 E N 1.397 121.588 120.200 -0.015 0.000 2.112 261 E HA -0.064 4.287 4.350 0.000 0.000 0.190 261 E C 2.006 178.599 176.600 -0.011 0.000 0.979 261 E CA 1.058 57.444 56.400 -0.023 0.000 0.814 261 E CB 0.455 30.127 29.700 -0.046 0.000 0.762 261 E HN 0.015 nan 8.360 nan 0.000 0.460 262 V N 1.440 121.354 119.914 0.000 0.000 2.295 262 V HA -0.257 3.863 4.120 0.000 0.000 0.246 262 V C 2.430 178.545 176.094 0.036 0.000 1.049 262 V CA 1.366 63.685 62.300 0.031 0.000 1.024 262 V CB -0.358 31.513 31.823 0.080 0.000 0.648 262 V HN 0.317 nan 8.190 nan 0.000 0.447 263 L N -0.194 121.048 121.223 0.032 0.000 2.201 263 L HA -0.093 4.247 4.340 0.000 0.000 0.212 263 L C 2.614 179.495 176.870 0.019 0.000 1.105 263 L CA 1.243 56.099 54.840 0.028 0.000 0.775 263 L CB -0.629 41.444 42.059 0.024 0.000 0.913 263 L HN 0.361 nan 8.230 nan 0.000 0.440 264 A N -0.573 122.254 122.820 0.011 0.000 1.897 264 A HA -0.150 4.170 4.320 0.000 0.000 0.215 264 A C 2.345 179.933 177.584 0.006 0.000 1.181 264 A CA 2.021 54.061 52.037 0.005 0.000 0.620 264 A CB -0.719 18.279 19.000 -0.002 0.000 0.821 264 A HN 0.327 nan 8.150 nan 0.000 0.443 265 T N -0.166 114.393 114.554 0.009 0.000 2.777 265 T HA -0.031 4.320 4.350 0.000 0.000 0.266 265 T C 1.978 176.694 174.700 0.027 0.000 1.040 265 T CA 1.408 63.514 62.100 0.010 0.000 1.141 265 T CB -0.600 68.273 68.868 0.010 0.000 0.868 265 T HN 0.566 nan 8.240 nan 0.000 0.444 266 G N 1.215 110.038 108.800 0.038 0.000 2.446 266 G HA2 -0.087 3.874 3.960 0.000 0.000 0.217 266 G HA3 -0.087 3.874 3.960 0.000 0.000 0.217 266 G C 1.835 176.755 174.900 0.034 0.000 1.168 266 G CA 0.910 46.039 45.100 0.048 0.000 0.771 266 G HN 0.577 nan 8.290 nan 0.000 0.551 267 A N 0.056 122.889 122.820 0.022 0.000 1.972 267 A HA -0.040 4.280 4.320 0.000 0.000 0.219 267 A C 2.322 179.913 177.584 0.011 0.000 1.169 267 A CA 1.882 53.927 52.037 0.013 0.000 0.635 267 A CB -0.319 18.686 19.000 0.008 0.000 0.810 267 A HN 0.474 nan 8.150 nan 0.000 0.446 268 Q N -1.380 118.426 119.800 0.010 0.000 2.137 268 Q HA 0.017 4.357 4.340 0.000 0.000 0.198 268 Q C 1.822 177.827 176.000 0.009 0.000 0.960 268 Q CA 0.692 56.496 55.803 0.003 0.000 0.847 268 Q CB 0.034 28.768 28.738 -0.007 0.000 0.915 268 Q HN 0.334 nan 8.270 nan 0.000 0.448 269 R N -0.329 120.190 120.500 0.031 0.000 2.334 269 R HA 0.226 4.566 4.340 0.000 0.000 0.216 269 R C 1.585 177.953 176.300 0.114 0.000 0.905 269 R CA 0.438 56.582 56.100 0.073 0.000 1.064 269 R CB 0.138 30.495 30.300 0.095 0.000 1.046 269 R HN 0.173 nan 8.270 nan 0.000 0.508 270 A N 1.239 124.094 122.820 0.058 0.000 1.883 270 A HA -0.194 4.127 4.320 0.000 0.000 0.217 270 A C 1.938 179.530 177.584 0.013 0.000 1.186 270 A CA 1.382 53.435 52.037 0.026 0.000 0.624 270 A CB -0.238 18.765 19.000 0.004 0.000 0.822 270 A HN 0.309 nan 8.150 nan 0.000 0.444 271 E N -0.970 119.238 120.200 0.014 0.000 2.051 271 E HA -0.193 4.157 4.350 0.000 0.000 0.192 271 E C 1.979 178.584 176.600 0.007 0.000 0.991 271 E CA 1.289 57.693 56.400 0.007 0.000 0.799 271 E CB -0.243 29.459 29.700 0.002 0.000 0.748 271 E HN 0.497 nan 8.360 nan 0.000 0.449 272 L N 0.677 121.905 121.223 0.007 0.000 2.056 272 L HA -0.127 4.213 4.340 0.000 0.000 0.207 272 L C 2.286 179.151 176.870 -0.007 0.000 1.078 272 L CA 1.627 56.432 54.840 -0.058 0.000 0.749 272 L CB -0.317 41.686 42.059 -0.093 0.000 0.901 272 L HN 0.153 nan 8.230 nan 0.000 0.433 273 M N -1.250 118.400 119.600 0.083 0.000 2.117 273 M HA -0.256 4.224 4.480 0.000 0.000 0.262 273 M C 2.352 178.663 176.300 0.017 0.000 1.065 273 M CA 1.880 57.178 55.300 -0.003 0.000 1.114 273 M CB -0.158 32.385 32.600 -0.096 0.000 1.361 273 M HN 0.477 nan 8.290 nan 0.000 0.408 274 Q N -0.844 118.935 119.800 -0.035 0.000 2.061 274 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 274 Q C 2.044 178.107 176.000 0.106 0.000 0.984 274 Q CA 2.172 57.961 55.803 -0.023 0.000 0.846 274 Q CB -0.188 28.533 28.738 -0.029 0.000 0.902 274 Q HN 0.556 nan 8.270 nan 0.000 0.421 275 S N -0.442 115.326 115.700 0.114 0.000 2.370 275 S HA -0.178 4.292 4.470 0.000 0.000 0.226 275 S C 1.367 176.151 174.600 0.306 0.000 1.033 275 S CA 1.331 59.627 58.200 0.160 0.000 1.011 275 S CB -0.505 62.760 63.200 0.108 0.000 0.852 275 S HN 0.668 nan 8.310 nan 0.000 0.457 276 W N 1.303 122.684 121.300 0.134 0.000 2.355 276 W HA -0.033 4.627 4.660 0.000 0.000 0.309 276 W C 1.624 178.293 176.519 0.250 0.000 1.206 276 W CA 0.893 58.400 57.345 0.270 0.000 1.284 276 W CB -1.201 28.414 29.460 0.258 0.000 1.145 276 W HN 0.353 nan 8.180 nan 0.000 0.502 277 F N 1.092 121.047 119.950 0.008 0.000 2.134 277 F HA -0.162 4.365 4.527 0.000 0.000 0.299 277 F C 2.397 178.153 175.800 -0.073 0.000 1.097 277 F CA 2.133 60.046 58.000 -0.145 0.000 1.264 277 F CB -1.081 37.862 39.000 -0.094 0.000 1.001 277 F HN -0.032 nan 8.300 nan 0.000 0.479 278 E N -0.111 120.206 120.200 0.195 0.000 2.077 278 E HA -0.215 4.136 4.350 0.000 0.000 0.193 278 E C 2.063 178.707 176.600 0.073 0.000 0.989 278 E CA 1.258 57.723 56.400 0.109 0.000 0.800 278 E CB -0.172 29.590 29.700 0.104 0.000 0.746 278 E HN 0.387 nan 8.360 nan 0.000 0.452 279 K N 0.280 120.751 120.400 0.119 0.000 2.217 279 K HA -0.035 4.286 4.320 0.000 0.000 0.202 279 K C 2.043 178.661 176.600 0.029 0.000 1.051 279 K CA 0.583 56.933 56.287 0.105 0.000 0.952 279 K CB 0.068 32.686 32.500 0.196 0.000 0.736 279 K HN 0.110 nan 8.250 nan 0.000 0.453 280 I N 0.945 121.483 120.570 -0.054 0.000 2.202 280 I HA -0.262 3.909 4.170 0.000 0.000 0.242 280 I C 2.081 178.089 176.117 -0.182 0.000 1.091 280 I CA 1.235 62.408 61.300 -0.211 0.000 1.368 280 I CB -0.139 37.542 38.000 -0.531 0.000 1.058 280 I HN 0.079 nan 8.210 nan 0.000 0.410 281 I N 0.490 120.972 120.570 -0.146 0.000 2.361 281 I HA -0.302 3.868 4.170 0.000 0.000 0.251 281 I C 2.523 178.604 176.117 -0.060 0.000 1.133 281 I CA 1.366 62.604 61.300 -0.102 0.000 1.413 281 I CB -0.340 37.626 38.000 -0.057 0.000 1.073 281 I HN 0.297 nan 8.210 nan 0.000 0.424 282 E N 1.113 121.292 120.200 -0.035 0.000 2.110 282 E HA -0.199 4.151 4.350 0.000 0.000 0.193 282 E C 1.576 178.161 176.600 -0.026 0.000 0.988 282 E CA 1.000 57.391 56.400 -0.016 0.000 0.804 282 E CB 0.253 29.957 29.700 0.007 0.000 0.745 282 E HN 0.263 nan 8.360 nan 0.000 0.458 283 K N 0.223 120.598 120.400 -0.042 0.000 2.387 283 K HA 0.152 4.472 4.320 0.000 0.000 0.198 283 K C 0.240 176.803 176.600 -0.062 0.000 1.022 283 K CA -0.056 56.205 56.287 -0.044 0.000 1.128 283 K CB 0.271 32.746 32.500 -0.040 0.000 0.853 283 K HN 0.208 nan 8.250 nan 0.000 0.523 284 L N 2.704 123.881 121.223 -0.076 0.000 2.461 284 L HA 0.072 4.412 4.340 0.000 0.000 0.272 284 L C -1.949 174.888 176.870 -0.054 0.000 1.197 284 L CA -1.672 53.118 54.840 -0.082 0.000 0.836 284 L CB -0.105 41.899 42.059 -0.092 0.000 1.105 284 L HN -0.126 nan 8.230 nan 0.000 0.477 285 P HA 0.081 nan 4.420 nan 0.000 0.267 285 P C -0.325 176.959 177.300 -0.028 0.000 1.209 285 P CA -0.091 62.989 63.100 -0.034 0.000 0.763 285 P CB 0.504 32.184 31.700 -0.032 0.000 0.816 286 K N 0.738 121.126 120.400 -0.020 0.000 2.305 286 K HA 0.028 4.349 4.320 0.000 0.000 0.199 286 K C 0.091 176.684 176.600 -0.012 0.000 1.047 286 K CA 0.628 56.906 56.287 -0.015 0.000 0.976 286 K CB 0.046 32.539 32.500 -0.011 0.000 0.765 286 K HN 0.529 nan 8.250 nan 0.000 0.474 287 D N 0.000 120.393 120.400 -0.012 0.000 6.856 287 D HA 0.000 4.640 4.640 0.000 0.000 0.175 287 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 287 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683