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 1w48_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.182 176.300 -0.197 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.503 32.600 -0.162 0.000 1.302 2 I N -0.903 119.526 120.570 -0.236 0.000 2.664 2 I HA 0.662 4.832 4.170 -0.001 0.000 0.308 2 I C -1.065 174.783 176.117 -0.449 0.000 0.984 2 I CA -0.491 60.686 61.300 -0.204 0.000 1.213 2 I CB 1.385 39.327 38.000 -0.096 0.000 1.379 2 I HN 0.581 nan 8.210 nan 0.000 0.501 3 H N 4.727 123.746 119.070 -0.085 0.000 2.690 3 H HA 0.578 5.133 4.556 -0.001 0.000 0.368 3 H C -0.959 174.107 175.328 -0.437 0.000 1.150 3 H CA -0.612 55.276 56.048 -0.266 0.000 1.174 3 H CB 2.525 32.117 29.762 -0.283 0.000 1.684 3 H HN 0.497 nan 8.280 nan 0.000 0.538 4 L N 2.669 123.647 121.223 -0.409 0.000 2.331 4 L HA 0.460 4.799 4.340 -0.001 0.000 0.275 4 L C -1.024 175.516 176.870 -0.551 0.000 1.022 4 L CA -0.768 53.871 54.840 -0.335 0.000 0.812 4 L CB 0.929 42.900 42.059 -0.147 0.000 1.257 4 L HN 0.474 nan 8.230 nan 0.000 0.435 5 Y N -0.439 119.914 120.300 0.087 0.000 2.597 5 Y HA 0.437 4.987 4.550 -0.001 0.000 0.340 5 Y C -0.701 175.238 175.900 0.064 0.000 1.097 5 Y CA -1.371 56.789 58.100 0.101 0.000 1.037 5 Y CB 1.814 40.369 38.460 0.158 0.000 1.305 5 Y HN 0.643 nan 8.280 nan 0.000 0.463 6 D N -0.598 119.959 120.400 0.262 0.000 2.585 6 D HA 0.613 5.252 4.640 -0.001 0.000 0.254 6 D C 0.692 177.098 176.300 0.175 0.000 1.067 6 D CA -0.501 53.592 54.000 0.154 0.000 1.090 6 D CB 0.914 41.776 40.800 0.103 0.000 1.408 6 D HN 0.593 nan 8.370 nan 0.000 0.554 7 A N 0.103 122.993 122.820 0.117 0.000 1.927 7 A HA -0.280 4.040 4.320 -0.001 0.000 0.220 7 A C 1.809 179.479 177.584 0.144 0.000 1.185 7 A CA 1.923 54.034 52.037 0.124 0.000 0.639 7 A CB -0.834 18.211 19.000 0.075 0.000 0.820 7 A HN 0.567 nan 8.150 nan 0.000 0.451 8 K N -0.085 120.382 120.400 0.111 0.000 2.001 8 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 8 K C 2.457 179.119 176.600 0.103 0.000 1.048 8 K CA 1.654 57.994 56.287 0.087 0.000 0.932 8 K CB -0.262 32.277 32.500 0.065 0.000 0.715 8 K HN 0.675 nan 8.250 nan 0.000 0.437 9 S N 0.587 116.383 115.700 0.160 0.000 2.423 9 S HA -0.141 4.329 4.470 -0.001 0.000 0.231 9 S C 1.870 176.590 174.600 0.199 0.000 1.014 9 S CA 0.667 58.989 58.200 0.203 0.000 0.965 9 S CB -0.437 62.934 63.200 0.286 0.000 0.785 9 S HN 0.272 nan 8.310 nan 0.000 0.495 10 F N 2.932 122.897 119.950 0.025 0.000 2.163 10 F HA 0.262 4.789 4.527 -0.001 0.000 0.297 10 F C 2.526 178.246 175.800 -0.133 0.000 1.094 10 F CA 0.506 58.387 58.000 -0.197 0.000 1.290 10 F CB -0.937 37.944 39.000 -0.199 0.000 1.017 10 F HN 0.264 nan 8.300 nan 0.000 0.483 11 A N 0.359 123.125 122.820 -0.090 0.000 1.940 11 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 11 A C 2.296 179.767 177.584 -0.189 0.000 1.176 11 A CA 1.827 53.770 52.037 -0.158 0.000 0.631 11 A CB -0.678 18.302 19.000 -0.033 0.000 0.814 11 A HN 0.434 nan 8.150 nan 0.000 0.446 12 K N -0.970 119.362 120.400 -0.114 0.000 2.026 12 K HA -0.113 4.207 4.320 -0.001 0.000 0.208 12 K C 1.987 178.502 176.600 -0.140 0.000 1.048 12 K CA 1.404 57.638 56.287 -0.089 0.000 0.929 12 K CB -0.413 32.075 32.500 -0.021 0.000 0.713 12 K HN 0.434 nan 8.250 nan 0.000 0.439 13 L N 1.544 122.644 121.223 -0.205 0.000 2.012 13 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 13 L C 2.162 178.847 176.870 -0.308 0.000 1.073 13 L CA 1.674 56.366 54.840 -0.247 0.000 0.748 13 L CB -0.296 41.562 42.059 -0.334 0.000 0.891 13 L HN 0.019 nan 8.230 nan 0.000 0.431 14 R N 0.130 120.341 120.500 -0.481 0.000 2.117 14 R HA -0.107 4.232 4.340 -0.001 0.000 0.243 14 R C 2.200 178.405 176.300 -0.159 0.000 1.143 14 R CA 1.406 57.277 56.100 -0.382 0.000 0.968 14 R CB -1.301 28.706 30.300 -0.488 0.000 0.863 14 R HN 0.613 nan 8.270 nan 0.000 0.444 15 A N 0.515 123.248 122.820 -0.144 0.000 1.929 15 A HA 0.028 4.347 4.320 -0.001 0.000 0.216 15 A C 2.323 179.914 177.584 0.011 0.000 1.176 15 A CA 1.517 53.518 52.037 -0.061 0.000 0.628 15 A CB -0.435 18.515 19.000 -0.082 0.000 0.816 15 A HN 0.323 nan 8.150 nan 0.000 0.444 16 A N -0.593 122.202 122.820 -0.042 0.000 1.930 16 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 16 A C 2.096 179.657 177.584 -0.040 0.000 1.175 16 A CA 1.531 53.546 52.037 -0.036 0.000 0.627 16 A CB -0.480 18.478 19.000 -0.069 0.000 0.815 16 A HN 0.636 nan 8.150 nan 0.000 0.443 17 Q N -1.988 117.778 119.800 -0.057 0.000 2.079 17 Q HA -0.176 4.163 4.340 -0.001 0.000 0.200 17 Q C 1.975 177.996 176.000 0.035 0.000 0.974 17 Q CA 1.673 57.439 55.803 -0.061 0.000 0.840 17 Q CB -0.368 28.317 28.738 -0.088 0.000 0.898 17 Q HN 0.825 nan 8.270 nan 0.000 0.430 18 Y N 0.953 121.251 120.300 -0.002 0.000 2.165 18 Y HA -0.244 4.305 4.550 -0.001 0.000 0.286 18 Y C 2.164 178.173 175.900 0.183 0.000 1.155 18 Y CA 1.448 59.624 58.100 0.126 0.000 1.164 18 Y CB -0.280 38.202 38.460 0.036 0.000 0.978 18 Y HN 0.082 nan 8.280 nan 0.000 0.513 19 A N 0.223 123.180 122.820 0.228 0.000 1.968 19 A HA 0.006 4.326 4.320 -0.001 0.000 0.217 19 A C 2.358 179.950 177.584 0.013 0.000 1.169 19 A CA 1.308 53.426 52.037 0.135 0.000 0.638 19 A CB -1.328 17.737 19.000 0.107 0.000 0.812 19 A HN 0.575 nan 8.150 nan 0.000 0.446 20 A N -1.593 121.209 122.820 -0.030 0.000 2.019 20 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 20 A C 1.899 179.440 177.584 -0.072 0.000 1.164 20 A CA 1.638 53.618 52.037 -0.095 0.000 0.644 20 A CB -0.489 18.390 19.000 -0.201 0.000 0.805 20 A HN 0.689 nan 8.150 nan 0.000 0.449 21 F N -1.283 118.535 119.950 -0.221 0.000 2.399 21 F HA 0.135 4.661 4.527 -0.001 0.000 0.282 21 F C 2.350 177.943 175.800 -0.346 0.000 1.027 21 F CA 1.114 58.925 58.000 -0.316 0.000 1.333 21 F CB -0.055 38.657 39.000 -0.480 0.000 1.132 21 F HN 0.292 nan 8.300 nan 0.000 0.590 22 H N -1.127 117.765 119.070 -0.296 0.000 2.482 22 H HA 0.045 4.600 4.556 -0.001 0.000 0.286 22 H C 1.794 176.999 175.328 -0.204 0.000 1.017 22 H CA 1.871 57.722 56.048 -0.329 0.000 1.322 22 H CB -0.177 29.299 29.762 -0.477 0.000 1.426 22 H HN 0.389 nan 8.280 nan 0.000 0.546 23 T N -2.750 111.799 114.554 -0.010 0.000 2.966 23 T HA 0.054 4.403 4.350 -0.001 0.000 0.254 23 T C 0.455 175.147 174.700 -0.013 0.000 0.961 23 T CA -0.418 61.689 62.100 0.013 0.000 0.915 23 T CB 0.414 69.329 68.868 0.079 0.000 1.186 23 T HN -0.120 nan 8.240 nan 0.000 0.505 24 D N 2.698 123.082 120.400 -0.028 0.000 2.378 24 D HA 0.512 5.151 4.640 -0.001 0.000 0.238 24 D C 0.384 176.674 176.300 -0.018 0.000 1.180 24 D CA 0.119 54.115 54.000 -0.007 0.000 0.895 24 D CB 0.811 41.616 40.800 0.009 0.000 1.192 24 D HN 0.567 nan 8.370 nan 0.000 0.438 25 A N 2.318 125.146 122.820 0.013 0.000 2.488 25 A HA 0.329 4.648 4.320 -0.001 0.000 0.249 25 A C -2.139 175.456 177.584 0.019 0.000 1.083 25 A CA -0.938 51.107 52.037 0.013 0.000 0.768 25 A CB -0.253 18.765 19.000 0.030 0.000 1.017 25 A HN 0.297 nan 8.150 nan 0.000 0.496 26 P HA 0.225 nan 4.420 nan 0.000 0.264 26 P C 1.077 178.410 177.300 0.055 0.000 1.193 26 P CA 1.857 64.963 63.100 0.009 0.000 0.763 26 P CB 0.629 32.331 31.700 0.003 0.000 0.810 27 G N 2.577 111.431 108.800 0.089 0.000 2.184 27 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.264 27 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.264 27 G C 1.268 176.284 174.900 0.193 0.000 0.975 27 G CA 0.664 45.846 45.100 0.137 0.000 0.642 27 G HN 0.569 nan 8.290 nan 0.000 0.536 28 S N -1.243 114.557 115.700 0.168 0.000 2.383 28 S HA -0.081 4.388 4.470 -0.001 0.000 0.227 28 S C 1.869 176.598 174.600 0.215 0.000 1.026 28 S CA 1.341 59.638 58.200 0.162 0.000 0.981 28 S CB -0.570 62.707 63.200 0.128 0.000 0.818 28 S HN 0.747 nan 8.310 nan 0.000 0.472 29 W N 1.296 122.649 121.300 0.088 0.000 2.363 29 W HA -0.157 4.503 4.660 -0.000 0.000 0.296 29 W C 1.865 178.464 176.519 0.132 0.000 1.212 29 W CA 1.001 58.402 57.345 0.094 0.000 1.260 29 W CB -0.384 29.116 29.460 0.066 0.000 1.131 29 W HN 0.378 nan 8.180 nan 0.000 0.530 30 F N 2.359 122.315 119.950 0.010 0.000 2.095 30 F HA -0.260 4.267 4.527 0.000 0.000 0.298 30 F C 1.998 177.698 175.800 -0.168 0.000 1.104 30 F CA 2.420 60.365 58.000 -0.092 0.000 1.232 30 F CB -0.810 38.188 39.000 -0.002 0.000 0.987 30 F HN -0.253 nan 8.300 nan 0.000 0.475 31 D N -1.159 119.199 120.400 -0.071 0.000 2.144 31 D HA -0.220 4.419 4.640 -0.001 0.000 0.199 31 D C 2.288 178.416 176.300 -0.288 0.000 0.984 31 D CA 1.483 55.378 54.000 -0.174 0.000 0.834 31 D CB -0.725 40.070 40.800 -0.008 0.000 0.955 31 D HN 0.489 nan 8.370 nan 0.000 0.465 32 H N 0.678 119.524 119.070 -0.374 0.000 2.326 32 H HA -0.094 4.461 4.556 -0.001 0.000 0.301 32 H C 1.858 176.823 175.328 -0.605 0.000 1.081 32 H CA 2.269 58.037 56.048 -0.467 0.000 1.334 32 H CB 0.193 29.619 29.762 -0.559 0.000 1.385 32 H HN 0.204 nan 8.280 nan 0.000 0.504 33 T N -1.802 112.248 114.554 -0.840 0.000 2.951 33 T HA -0.043 4.306 4.350 -0.001 0.000 0.268 33 T C 2.294 176.576 174.700 -0.696 0.000 1.073 33 T CA 1.137 62.747 62.100 -0.816 0.000 1.134 33 T CB -0.457 67.952 68.868 -0.765 0.000 0.884 33 T HN 0.157 nan 8.240 nan 0.000 0.479 34 S N 1.441 116.709 115.700 -0.720 0.000 2.382 34 S HA 0.046 4.515 4.470 -0.001 0.000 0.228 34 S C 2.374 176.709 174.600 -0.442 0.000 1.027 34 S CA 1.145 58.975 58.200 -0.616 0.000 0.991 34 S CB -1.027 61.779 63.200 -0.655 0.000 0.823 34 S HN 0.782 nan 8.310 nan 0.000 0.469 35 G N 1.227 109.760 108.800 -0.445 0.000 2.402 35 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.216 35 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.216 35 G C 1.443 176.131 174.900 -0.353 0.000 1.162 35 G CA 0.906 45.794 45.100 -0.354 0.000 0.777 35 G HN 0.427 nan 8.290 nan 0.000 0.539 36 V N 0.987 120.616 119.914 -0.474 0.000 2.392 36 V HA -0.142 3.978 4.120 -0.001 0.000 0.249 36 V C 2.886 178.812 176.094 -0.279 0.000 1.059 36 V CA 1.391 63.462 62.300 -0.382 0.000 1.051 36 V CB -0.439 31.110 31.823 -0.456 0.000 0.658 36 V HN 0.325 nan 8.190 nan 0.000 0.455 37 L N 0.359 121.396 121.223 -0.310 0.000 2.093 37 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 37 L C 2.628 179.401 176.870 -0.162 0.000 1.085 37 L CA 1.716 56.422 54.840 -0.223 0.000 0.755 37 L CB -0.608 41.302 42.059 -0.248 0.000 0.904 37 L HN 0.519 nan 8.230 nan 0.000 0.435 38 E N -0.518 119.574 120.200 -0.180 0.000 2.478 38 E HA -0.123 4.227 4.350 -0.001 0.000 0.198 38 E C 1.820 178.354 176.600 -0.109 0.000 1.046 38 E CA 1.037 57.358 56.400 -0.133 0.000 0.870 38 E CB -0.146 29.472 29.700 -0.137 0.000 0.818 38 E HN 0.457 nan 8.360 nan 0.000 0.527 39 S N 0.416 116.043 115.700 -0.121 0.000 2.575 39 S HA 0.085 4.554 4.470 -0.001 0.000 0.215 39 S C 0.854 175.413 174.600 -0.068 0.000 0.966 39 S CA -0.492 57.653 58.200 -0.093 0.000 0.911 39 S CB -0.006 63.130 63.200 -0.106 0.000 0.780 39 S HN 0.032 nan 8.310 nan 0.000 0.514 40 V N 3.094 122.966 119.914 -0.069 0.000 2.715 40 V HA 0.147 4.266 4.120 -0.001 0.000 0.299 40 V C 0.503 176.580 176.094 -0.029 0.000 1.054 40 V CA -0.434 61.839 62.300 -0.044 0.000 1.077 40 V CB 0.646 32.443 31.823 -0.044 0.000 0.972 40 V HN 0.510 nan 8.190 nan 0.000 0.484 41 E N 2.827 123.021 120.200 -0.011 0.000 2.414 41 E HA 0.040 4.389 4.350 -0.001 0.000 0.263 41 E C -0.554 176.046 176.600 -0.001 0.000 1.000 41 E CA -0.192 56.208 56.400 0.001 0.000 0.914 41 E CB 0.304 30.018 29.700 0.023 0.000 0.948 41 E HN 0.661 nan 8.360 nan 0.000 0.444 42 D N 1.070 121.469 120.400 -0.002 0.000 2.472 42 D HA 0.146 4.785 4.640 -0.001 0.000 0.237 42 D C 1.216 177.520 176.300 0.007 0.000 1.141 42 D CA 1.618 55.616 54.000 -0.004 0.000 0.875 42 D CB 0.452 41.249 40.800 -0.003 0.000 1.192 42 D HN 0.675 nan 8.370 nan 0.000 0.450 43 G N 1.369 110.165 108.800 -0.007 0.000 2.212 43 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.266 43 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.266 43 G C 0.606 175.470 174.900 -0.060 0.000 0.978 43 G CA 0.463 45.558 45.100 -0.008 0.000 0.632 43 G HN 0.601 nan 8.290 nan 0.000 0.537 44 T N 3.178 117.692 114.554 -0.068 0.000 2.884 44 T HA 0.482 4.831 4.350 -0.001 0.000 0.298 44 T C -2.197 172.347 174.700 -0.259 0.000 0.998 44 T CA -0.492 61.502 62.100 -0.176 0.000 1.124 44 T CB 1.590 70.430 68.868 -0.045 0.000 0.931 44 T HN 0.059 nan 8.240 nan 0.000 0.531 45 P HA 0.105 nan 4.420 nan 0.000 0.271 45 P C 0.654 177.879 177.300 -0.125 0.000 1.226 45 P CA -0.183 62.730 63.100 -0.312 0.000 0.765 45 P CB 0.534 31.972 31.700 -0.436 0.000 0.835 46 V N 1.869 121.774 119.914 -0.015 0.000 3.612 46 V HA 0.414 4.533 4.120 -0.001 0.000 0.268 46 V C 0.090 176.299 176.094 0.191 0.000 1.365 46 V CA 0.278 62.647 62.300 0.115 0.000 1.044 46 V CB -0.046 31.879 31.823 0.170 0.000 0.820 46 V HN 0.289 nan 8.190 nan 0.000 0.444 47 L N 1.152 122.399 121.223 0.041 0.000 2.513 47 L HA 0.930 5.270 4.340 -0.001 0.000 0.261 47 L C -0.834 175.982 176.870 -0.090 0.000 0.945 47 L CA -0.203 54.553 54.840 -0.140 0.000 0.848 47 L CB 1.817 43.649 42.059 -0.380 0.000 1.334 47 L HN 0.269 nan 8.230 nan 0.000 0.407 48 A N 5.431 128.153 122.820 -0.163 0.000 2.371 48 A HA 0.856 5.175 4.320 -0.001 0.000 0.311 48 A C -1.442 176.087 177.584 -0.092 0.000 1.068 48 A CA -0.442 51.541 52.037 -0.090 0.000 0.744 48 A CB 1.243 20.171 19.000 -0.121 0.000 1.239 48 A HN 0.869 nan 8.150 nan 0.000 0.435 49 I N 1.560 122.122 120.570 -0.014 0.000 2.686 49 I HA 0.676 4.845 4.170 -0.001 0.000 0.295 49 I C 0.451 176.595 176.117 0.045 0.000 1.114 49 I CA -0.632 60.650 61.300 -0.029 0.000 1.038 49 I CB 2.003 39.949 38.000 -0.090 0.000 1.238 49 I HN 0.776 nan 8.210 nan 0.000 0.420 50 G N 6.082 114.923 108.800 0.068 0.000 2.406 50 G HA2 0.473 4.432 3.960 -0.001 0.000 0.251 50 G HA3 0.473 4.432 3.960 -0.001 0.000 0.251 50 G C -0.185 174.859 174.900 0.240 0.000 1.271 50 G CA -0.285 44.902 45.100 0.145 0.000 0.859 50 G HN 0.644 nan 8.290 nan 0.000 0.540 51 V N 0.802 120.878 119.914 0.270 0.000 3.262 51 V HA 0.479 4.598 4.120 -0.001 0.000 0.313 51 V C 1.527 177.839 176.094 0.363 0.000 1.070 51 V CA -0.300 62.224 62.300 0.374 0.000 1.049 51 V CB 1.345 33.366 31.823 0.330 0.000 1.157 51 V HN 0.851 nan 8.190 nan 0.000 0.454 52 E N 1.177 121.608 120.200 0.385 0.000 2.086 52 E HA -0.293 4.057 4.350 -0.001 0.000 0.205 52 E C 2.106 178.702 176.600 -0.005 0.000 1.027 52 E CA 2.747 59.163 56.400 0.027 0.000 0.830 52 E CB -0.265 29.487 29.700 0.086 0.000 0.751 52 E HN 1.040 nan 8.360 nan 0.000 0.456 53 S N -1.675 114.052 115.700 0.044 0.000 2.419 53 S HA -0.055 4.415 4.470 -0.001 0.000 0.233 53 S C 1.692 176.296 174.600 0.007 0.000 1.016 53 S CA 1.272 59.473 58.200 0.002 0.000 0.974 53 S CB 0.114 63.294 63.200 -0.033 0.000 0.786 53 S HN 0.629 nan 8.310 nan 0.000 0.492 54 G N 0.256 109.084 108.800 0.047 0.000 2.229 54 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.189 54 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.189 54 G C -0.405 174.533 174.900 0.064 0.000 1.000 54 G CA -0.000 45.135 45.100 0.058 0.000 0.663 54 G HN 0.519 nan 8.290 nan 0.000 0.493 55 D N 0.735 121.167 120.400 0.053 0.000 2.383 55 D HA 0.704 5.343 4.640 -0.001 0.000 0.248 55 D C 0.607 177.009 176.300 0.170 0.000 1.170 55 D CA 0.885 54.927 54.000 0.071 0.000 0.977 55 D CB 1.435 42.201 40.800 -0.057 0.000 1.120 55 D HN 0.753 nan 8.370 nan 0.000 0.481 56 A N 0.357 123.301 122.820 0.207 0.000 2.401 56 A HA 0.695 5.014 4.320 -0.001 0.000 0.310 56 A C -0.262 177.414 177.584 0.154 0.000 1.075 56 A CA -0.767 51.368 52.037 0.163 0.000 0.746 56 A CB 0.766 19.816 19.000 0.083 0.000 1.277 56 A HN 0.530 nan 8.150 nan 0.000 0.425 57 I N -0.634 119.962 120.570 0.043 0.000 2.707 57 I HA 0.871 5.040 4.170 -0.001 0.000 0.309 57 I C -0.846 175.154 176.117 -0.195 0.000 1.001 57 I CA -1.063 60.133 61.300 -0.174 0.000 1.129 57 I CB 1.782 39.625 38.000 -0.261 0.000 1.308 57 I HN 0.255 nan 8.210 nan 0.000 0.466 58 V N 3.360 123.039 119.914 -0.393 0.000 2.735 58 V HA 0.552 4.671 4.120 -0.001 0.000 0.310 58 V C -0.749 175.015 176.094 -0.550 0.000 1.061 58 V CA -0.380 61.740 62.300 -0.299 0.000 0.913 58 V CB 1.767 33.457 31.823 -0.222 0.000 1.005 58 V HN 0.584 nan 8.190 nan 0.000 0.428 59 F N 1.362 121.222 119.950 -0.150 0.000 2.579 59 F HA 0.653 5.179 4.527 -0.001 0.000 0.324 59 F C 0.152 175.886 175.800 -0.111 0.000 1.058 59 F CA -0.984 56.942 58.000 -0.123 0.000 0.944 59 F CB 1.537 40.471 39.000 -0.111 0.000 1.245 59 F HN 0.694 nan 8.300 nan 0.000 0.477 60 D N -0.648 119.805 120.400 0.089 0.000 2.478 60 D HA 0.233 4.872 4.640 -0.001 0.000 0.263 60 D C 0.646 176.984 176.300 0.063 0.000 1.153 60 D CA -0.771 53.243 54.000 0.023 0.000 1.038 60 D CB 0.495 41.284 40.800 -0.018 0.000 1.120 60 D HN 0.606 nan 8.370 nan 0.000 0.564 61 K N -0.569 119.846 120.400 0.025 0.000 2.360 61 K HA -0.151 4.168 4.320 -0.001 0.000 0.201 61 K C 0.167 176.769 176.600 0.004 0.000 1.046 61 K CA 1.174 57.470 56.287 0.014 0.000 0.940 61 K CB -0.635 31.850 32.500 -0.025 0.000 0.748 61 K HN 0.339 nan 8.250 nan 0.000 0.465 62 N N 0.600 119.308 118.700 0.014 0.000 2.251 62 N HA 0.230 4.970 4.740 -0.001 0.000 0.217 62 N C -0.569 174.960 175.510 0.032 0.000 1.124 62 N CA 0.360 53.415 53.050 0.007 0.000 0.843 62 N CB 1.053 39.541 38.487 0.002 0.000 1.024 62 N HN 0.349 nan 8.380 nan 0.000 0.501 63 A N 0.153 123.009 122.820 0.061 0.000 2.832 63 A HA -0.210 4.110 4.320 -0.001 0.000 0.280 63 A C -0.140 177.584 177.584 0.233 0.000 1.464 63 A CA 0.821 52.909 52.037 0.086 0.000 0.804 63 A CB -1.313 17.672 19.000 -0.026 0.000 1.020 63 A HN 0.269 nan 8.150 nan 0.000 0.563 64 Q N -0.461 119.462 119.800 0.205 0.000 2.282 64 Q HA 0.426 4.765 4.340 -0.001 0.000 0.260 64 Q C 0.324 176.351 176.000 0.045 0.000 0.964 64 Q CA -0.504 55.376 55.803 0.129 0.000 0.880 64 Q CB 1.383 30.143 28.738 0.036 0.000 1.286 64 Q HN 0.613 nan 8.270 nan 0.000 0.445 65 R N 2.852 123.273 120.500 -0.132 0.000 2.316 65 R HA 0.271 4.610 4.340 -0.001 0.000 0.314 65 R C -0.310 175.787 176.300 -0.340 0.000 1.069 65 R CA -0.138 55.640 56.100 -0.537 0.000 0.959 65 R CB 0.221 30.158 30.300 -0.606 0.000 0.987 65 R HN 0.561 nan 8.270 nan 0.000 0.446 66 I N 6.394 126.751 120.570 -0.355 0.000 2.337 66 I HA -0.010 4.160 4.170 -0.001 0.000 0.291 66 I C 1.456 177.440 176.117 -0.222 0.000 1.046 66 I CA -0.317 60.850 61.300 -0.223 0.000 1.324 66 I CB 1.608 39.486 38.000 -0.203 0.000 1.409 66 I HN 0.609 nan 8.210 nan 0.000 0.494 67 V N 3.321 123.141 119.914 -0.155 0.000 3.174 67 V HA 0.429 4.548 4.120 -0.001 0.000 0.254 67 V C 0.765 176.821 176.094 -0.064 0.000 1.120 67 V CA 0.457 62.671 62.300 -0.143 0.000 1.114 67 V CB -0.159 31.593 31.823 -0.119 0.000 0.756 67 V HN 0.690 nan 8.190 nan 0.000 0.467 68 A N -0.665 122.146 122.820 -0.015 0.000 2.455 68 A HA 0.792 5.112 4.320 -0.001 0.000 0.300 68 A C -1.600 176.065 177.584 0.135 0.000 1.040 68 A CA -0.506 51.555 52.037 0.040 0.000 0.697 68 A CB 1.578 20.590 19.000 0.020 0.000 1.265 68 A HN 0.655 nan 8.150 nan 0.000 0.407 69 Y N 1.789 122.068 120.300 -0.034 0.000 2.264 69 Y HA 0.382 4.931 4.550 -0.002 0.000 0.321 69 Y C -0.271 175.620 175.900 -0.016 0.000 1.199 69 Y CA -0.409 57.674 58.100 -0.027 0.000 1.175 69 Y CB 1.143 39.583 38.460 -0.034 0.000 1.213 69 Y HN 0.783 nan 8.280 nan 0.000 0.414 70 K N 4.343 124.538 120.400 -0.341 0.000 2.489 70 K HA -0.028 4.292 4.320 -0.001 0.000 0.278 70 K C 0.183 176.556 176.600 -0.377 0.000 1.000 70 K CA 0.116 56.233 56.287 -0.283 0.000 1.012 70 K CB 0.526 32.886 32.500 -0.233 0.000 0.903 70 K HN 0.824 nan 8.250 nan 0.000 0.485 71 E N 3.380 123.479 120.200 -0.167 0.000 2.653 71 E HA -0.173 4.177 4.350 -0.001 0.000 0.264 71 E C -0.949 175.573 176.600 -0.129 0.000 0.949 71 E CA 0.944 57.286 56.400 -0.097 0.000 0.953 71 E CB 0.504 30.181 29.700 -0.039 0.000 0.925 71 E HN 0.394 nan 8.360 nan 0.000 0.475 72 K N 2.401 122.771 120.400 -0.050 0.000 2.543 72 K HA 0.320 4.639 4.320 -0.001 0.000 0.255 72 K C -1.718 174.913 176.600 0.053 0.000 0.934 72 K CA -0.663 55.615 56.287 -0.015 0.000 0.810 72 K CB 1.809 34.299 32.500 -0.017 0.000 1.315 72 K HN 0.447 nan 8.250 nan 0.000 0.433 73 S N 1.319 117.043 115.700 0.040 0.000 2.568 73 S HA 0.667 5.136 4.470 -0.001 0.000 0.302 73 S C -1.326 173.305 174.600 0.052 0.000 1.082 73 S CA -0.732 57.498 58.200 0.051 0.000 1.009 73 S CB 1.949 65.170 63.200 0.035 0.000 1.069 73 S HN 0.334 nan 8.310 nan 0.000 0.500 74 V N 3.017 122.966 119.914 0.058 0.000 2.567 74 V HA 0.344 4.463 4.120 -0.001 0.000 0.298 74 V C -0.537 175.585 176.094 0.047 0.000 1.047 74 V CA -1.039 61.293 62.300 0.053 0.000 0.880 74 V CB 1.723 33.585 31.823 0.066 0.000 1.009 74 V HN 0.916 nan 8.190 nan 0.000 0.429 75 K N 3.984 124.405 120.400 0.034 0.000 2.276 75 K HA 0.824 5.143 4.320 -0.001 0.000 0.285 75 K C 0.057 176.671 176.600 0.024 0.000 1.062 75 K CA -0.164 56.139 56.287 0.026 0.000 0.918 75 K CB 1.819 34.330 32.500 0.018 0.000 1.055 75 K HN 0.667 nan 8.250 nan 0.000 0.477 76 A N 2.938 125.771 122.820 0.021 0.000 2.272 76 A HA 0.079 4.399 4.320 -0.001 0.000 0.275 76 A C 1.039 178.625 177.584 0.003 0.000 1.096 76 A CA -0.422 51.625 52.037 0.017 0.000 0.822 76 A CB 0.169 19.177 19.000 0.013 0.000 1.088 76 A HN 0.980 nan 8.150 nan 0.000 0.495 77 E N -0.349 119.852 120.200 0.001 0.000 2.265 77 E HA -0.227 4.123 4.350 -0.001 0.000 0.196 77 E C 0.660 177.244 176.600 -0.027 0.000 0.996 77 E CA 1.258 57.654 56.400 -0.006 0.000 0.832 77 E CB -0.179 29.522 29.700 0.002 0.000 0.756 77 E HN 0.657 nan 8.360 nan 0.000 0.491 78 D N 0.550 120.923 120.400 -0.045 0.000 2.265 78 D HA -0.132 4.508 4.640 -0.001 0.000 0.208 78 D C 1.558 177.831 176.300 -0.046 0.000 0.977 78 D CA 1.941 55.898 54.000 -0.073 0.000 0.871 78 D CB -0.107 40.636 40.800 -0.096 0.000 0.925 78 D HN 0.432 nan 8.370 nan 0.000 0.485 79 G N -0.659 108.126 108.800 -0.025 0.000 2.279 79 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.223 79 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.223 79 G C 0.508 175.403 174.900 -0.009 0.000 1.015 79 G CA 0.664 45.755 45.100 -0.015 0.000 0.621 79 G HN 0.749 nan 8.290 nan 0.000 0.506 80 S N -0.373 115.319 115.700 -0.013 0.000 2.587 80 S HA 0.583 5.052 4.470 -0.001 0.000 0.260 80 S C 0.117 174.723 174.600 0.011 0.000 1.353 80 S CA 0.282 58.479 58.200 -0.004 0.000 0.995 80 S CB 2.067 65.260 63.200 -0.012 0.000 0.912 80 S HN 1.222 nan 8.310 nan 0.000 0.568 81 V N 1.214 121.140 119.914 0.021 0.000 2.588 81 V HA 0.597 4.717 4.120 -0.001 0.000 0.304 81 V C -0.051 176.075 176.094 0.054 0.000 1.042 81 V CA -0.698 61.622 62.300 0.035 0.000 0.877 81 V CB 1.768 33.609 31.823 0.031 0.000 0.996 81 V HN 0.997 nan 8.190 nan 0.000 0.425 82 S N 3.974 119.718 115.700 0.072 0.000 2.437 82 S HA 0.753 5.223 4.470 -0.001 0.000 0.305 82 S C -0.811 173.852 174.600 0.104 0.000 1.109 82 S CA -0.415 57.851 58.200 0.110 0.000 1.099 82 S CB 1.106 64.390 63.200 0.140 0.000 1.004 82 S HN 0.507 nan 8.310 nan 0.000 0.475 83 V N 5.571 125.551 119.914 0.109 0.000 2.540 83 V HA 0.635 4.755 4.120 -0.001 0.000 0.302 83 V C -0.591 175.566 176.094 0.106 0.000 1.035 83 V CA -0.672 61.685 62.300 0.096 0.000 0.873 83 V CB 1.816 33.682 31.823 0.073 0.000 0.992 83 V HN 0.723 nan 8.190 nan 0.000 0.428 84 V N 4.218 124.209 119.914 0.129 0.000 2.656 84 V HA 0.652 4.771 4.120 -0.001 0.000 0.307 84 V C -0.554 175.666 176.094 0.210 0.000 1.051 84 V CA -0.475 61.913 62.300 0.147 0.000 0.893 84 V CB 1.815 33.724 31.823 0.143 0.000 0.999 84 V HN 0.954 nan 8.190 nan 0.000 0.426 85 Q N 2.535 122.436 119.800 0.170 0.000 2.320 85 Q HA 0.691 5.031 4.340 -0.001 0.000 0.272 85 Q C -2.351 173.732 176.000 0.139 0.000 1.023 85 Q CA -0.419 55.483 55.803 0.164 0.000 0.855 85 Q CB 2.804 31.590 28.738 0.079 0.000 1.367 85 Q HN 0.570 nan 8.270 nan 0.000 0.406 86 V N 2.800 122.810 119.914 0.159 0.000 2.483 86 V HA 0.488 4.607 4.120 -0.001 0.000 0.297 86 V C -0.966 175.172 176.094 0.073 0.000 1.027 86 V CA -0.630 61.726 62.300 0.093 0.000 0.855 86 V CB 1.776 33.634 31.823 0.058 0.000 0.995 86 V HN 0.739 nan 8.190 nan 0.000 0.424 87 E N 3.621 123.865 120.200 0.072 0.000 2.224 87 E HA 0.398 4.748 4.350 -0.001 0.000 0.265 87 E C 0.170 176.828 176.600 0.095 0.000 0.878 87 E CA -0.312 56.129 56.400 0.068 0.000 0.759 87 E CB 1.054 30.795 29.700 0.067 0.000 1.164 87 E HN 0.686 nan 8.360 nan 0.000 0.414 88 N N 3.662 122.399 118.700 0.061 0.000 2.740 88 N HA -0.292 4.448 4.740 -0.001 0.000 0.248 88 N C 0.490 176.015 175.510 0.026 0.000 1.062 88 N CA 0.665 53.759 53.050 0.074 0.000 0.704 88 N CB -0.853 37.717 38.487 0.138 0.000 0.968 88 N HN 0.923 nan 8.380 nan 0.000 0.547 89 G N -1.437 107.285 108.800 -0.131 0.000 2.162 89 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.260 89 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.260 89 G C -0.131 174.321 174.900 -0.746 0.000 0.976 89 G CA 0.666 45.510 45.100 -0.427 0.000 0.655 89 G HN 0.443 nan 8.290 nan 0.000 0.533 90 F N -0.749 119.174 119.950 -0.045 0.000 2.578 90 F HA 0.631 5.158 4.527 -0.001 0.000 0.311 90 F C 0.492 176.277 175.800 -0.026 0.000 1.094 90 F CA -1.118 56.859 58.000 -0.038 0.000 0.923 90 F CB 1.753 40.743 39.000 -0.016 0.000 1.230 90 F HN 0.074 nan 8.300 nan 0.000 0.450 91 M N 4.226 123.918 119.600 0.153 0.000 2.269 91 M HA 0.063 4.542 4.480 -0.001 0.000 0.350 91 M C 0.832 177.194 176.300 0.103 0.000 1.429 91 M CA 0.340 55.692 55.300 0.087 0.000 1.063 91 M CB 0.665 33.295 32.600 0.050 0.000 1.841 91 M HN 0.689 nan 8.290 nan 0.000 0.455 92 K N 3.679 124.129 120.400 0.083 0.000 2.313 92 K HA 0.187 4.507 4.320 -0.001 0.000 0.197 92 K C -0.293 176.343 176.600 0.060 0.000 1.061 92 K CA 1.049 57.378 56.287 0.070 0.000 0.980 92 K CB 0.631 33.169 32.500 0.064 0.000 0.888 92 K HN 0.818 nan 8.250 nan 0.000 0.502 93 Q N -1.079 118.760 119.800 0.064 0.000 2.389 93 Q HA 0.513 4.852 4.340 -0.001 0.000 0.277 93 Q C -0.642 175.395 176.000 0.062 0.000 1.082 93 Q CA -0.519 55.323 55.803 0.064 0.000 0.810 93 Q CB 2.529 31.306 28.738 0.064 0.000 1.374 93 Q HN 0.333 nan 8.270 nan 0.000 0.422 94 G N 1.074 109.918 108.800 0.073 0.000 2.250 94 G HA2 0.019 3.978 3.960 -0.001 0.000 0.252 94 G HA3 0.019 3.978 3.960 -0.001 0.000 0.252 94 G C -1.679 173.284 174.900 0.105 0.000 1.325 94 G CA -0.449 44.684 45.100 0.054 0.000 1.091 94 G HN 0.878 nan 8.290 nan 0.000 0.476 95 H N -0.671 118.427 119.070 0.046 0.000 3.017 95 H HA 0.655 5.211 4.556 -0.001 0.000 0.346 95 H C -0.510 174.835 175.328 0.029 0.000 1.286 95 H CA -0.917 55.157 56.048 0.043 0.000 1.120 95 H CB 0.842 30.633 29.762 0.048 0.000 1.860 95 H HN 0.738 nan 8.280 nan 0.000 0.542 96 R N 0.329 120.917 120.500 0.148 0.000 2.641 96 R HA 0.455 4.795 4.340 -0.001 0.000 0.269 96 R C 0.483 176.857 176.300 0.124 0.000 1.074 96 R CA 0.741 56.877 56.100 0.060 0.000 1.133 96 R CB 0.635 30.973 30.300 0.063 0.000 1.029 96 R HN 1.000 nan 8.270 nan 0.000 0.488 97 G N 1.358 110.129 108.800 -0.049 0.000 2.447 97 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.220 97 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.220 97 G C -1.422 173.372 174.900 -0.176 0.000 1.261 97 G CA -0.857 44.183 45.100 -0.099 0.000 1.000 97 G HN 0.584 nan 8.290 nan 0.000 0.515 98 W N 0.372 121.743 121.300 0.118 0.000 2.253 98 W HA 0.547 5.206 4.660 -0.001 0.000 0.322 98 W C 1.541 178.120 176.519 0.100 0.000 1.342 98 W CA -0.477 56.917 57.345 0.082 0.000 1.218 98 W CB 0.524 30.039 29.460 0.091 0.000 1.205 98 W HN 0.401 nan 8.180 nan 0.000 0.551 99 L N 4.708 126.073 121.223 0.237 0.000 2.607 99 L HA 0.148 4.487 4.340 -0.001 0.000 0.228 99 L C 0.221 177.184 176.870 0.155 0.000 1.123 99 L CA -0.124 54.772 54.840 0.094 0.000 0.890 99 L CB -0.700 41.326 42.059 -0.055 0.000 1.103 99 L HN 0.265 nan 8.230 nan 0.000 0.468 100 V N -5.016 115.023 119.914 0.208 0.000 2.823 100 V HA 0.466 4.586 4.120 -0.001 0.000 0.312 100 V C -0.682 175.487 176.094 0.125 0.000 1.072 100 V CA -1.010 61.367 62.300 0.127 0.000 0.937 100 V CB 2.487 34.349 31.823 0.063 0.000 1.013 100 V HN -0.118 nan 8.190 nan 0.000 0.430 101 D N 2.571 123.025 120.400 0.090 0.000 2.346 101 D HA 0.283 4.922 4.640 -0.001 0.000 0.260 101 D C 0.674 176.990 176.300 0.027 0.000 1.252 101 D CA 0.260 54.315 54.000 0.091 0.000 0.895 101 D CB 1.318 42.177 40.800 0.099 0.000 1.097 101 D HN 0.684 nan 8.370 nan 0.000 0.489 102 L N 2.698 123.922 121.223 0.002 0.000 2.590 102 L HA 0.024 4.364 4.340 -0.001 0.000 0.227 102 L C 2.048 179.020 176.870 0.169 0.000 1.099 102 L CA 0.447 55.239 54.840 -0.081 0.000 0.872 102 L CB 0.202 42.066 42.059 -0.325 0.000 1.088 102 L HN 0.429 nan 8.230 nan 0.000 0.479 103 T N -4.736 109.971 114.554 0.255 0.000 2.999 103 T HA 0.375 4.725 4.350 -0.001 0.000 0.247 103 T C 1.401 176.266 174.700 0.275 0.000 1.012 103 T CA 0.509 62.839 62.100 0.383 0.000 1.048 103 T CB 0.739 69.767 68.868 0.267 0.000 1.020 103 T HN 0.315 nan 8.240 nan 0.000 0.478 104 G N 2.267 111.195 108.800 0.213 0.000 2.596 104 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.304 104 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.304 104 G C 0.572 175.585 174.900 0.188 0.000 1.189 104 G CA 0.548 45.761 45.100 0.188 0.000 0.986 104 G HN 0.523 nan 8.290 nan 0.000 0.548 105 E N 0.214 120.486 120.200 0.121 0.000 2.474 105 E HA 0.284 4.634 4.350 -0.001 0.000 0.194 105 E C 0.911 177.466 176.600 -0.075 0.000 1.041 105 E CA -0.249 56.157 56.400 0.010 0.000 0.874 105 E CB 0.174 29.902 29.700 0.047 0.000 0.914 105 E HN 0.332 nan 8.360 nan 0.000 0.498 106 L N 2.717 123.923 121.223 -0.029 0.000 2.387 106 L HA 0.149 4.489 4.340 -0.001 0.000 0.267 106 L C -0.165 176.625 176.870 -0.134 0.000 1.197 106 L CA -0.562 54.204 54.840 -0.124 0.000 1.070 106 L CB 0.104 42.034 42.059 -0.215 0.000 1.349 106 L HN -0.073 nan 8.230 nan 0.000 0.422 107 V N -1.435 118.409 119.914 -0.117 0.000 3.019 107 V HA 0.887 5.006 4.120 -0.001 0.000 0.317 107 V C 0.884 176.933 176.094 -0.074 0.000 1.094 107 V CA -0.096 62.167 62.300 -0.063 0.000 1.000 107 V CB 1.494 33.310 31.823 -0.011 0.000 1.060 107 V HN 0.671 nan 8.190 nan 0.000 0.443 108 G N 0.370 109.148 108.800 -0.037 0.000 2.160 108 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.251 108 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.251 108 G C 0.209 175.061 174.900 -0.080 0.000 1.008 108 G CA 0.255 45.333 45.100 -0.037 0.000 0.724 108 G HN 1.134 nan 8.290 nan 0.000 0.514 109 C N -0.611 118.615 119.300 -0.123 0.000 2.325 109 C HA 0.842 5.302 4.460 -0.001 0.000 0.370 109 C C 1.278 176.197 174.990 -0.119 0.000 1.217 109 C CA 0.255 59.176 59.018 -0.162 0.000 2.254 109 C CB 1.882 29.440 27.740 -0.303 0.000 2.282 109 C HN 0.576 nan 8.230 nan 0.000 0.564 110 S N 1.680 117.324 115.700 -0.093 0.000 2.128 110 S HA 0.347 4.816 4.470 -0.001 0.000 0.157 110 S C -2.781 171.857 174.600 0.063 0.000 1.650 110 S CA -0.771 57.416 58.200 -0.022 0.000 1.269 110 S CB -0.191 62.961 63.200 -0.082 0.000 1.227 110 S HN 0.578 nan 8.310 nan 0.000 0.405 111 P HA -0.052 nan 4.420 nan 0.000 0.258 111 P C -0.007 177.341 177.300 0.081 0.000 1.172 111 P CA 0.141 63.220 63.100 -0.034 0.000 0.762 111 P CB 0.403 32.043 31.700 -0.100 0.000 0.764 112 V N 5.828 125.741 119.914 -0.001 0.000 2.509 112 V HA -0.071 4.048 4.120 -0.001 0.000 0.297 112 V C 1.296 177.412 176.094 0.036 0.000 1.014 112 V CA 0.686 62.936 62.300 -0.082 0.000 1.127 112 V CB 0.693 32.322 31.823 -0.323 0.000 0.925 112 V HN 0.417 nan 8.190 nan 0.000 0.480 113 V N 6.424 126.385 119.914 0.078 0.000 2.992 113 V HA 0.580 4.699 4.120 -0.001 0.000 0.250 113 V C 0.790 176.913 176.094 0.047 0.000 1.090 113 V CA 1.338 63.684 62.300 0.077 0.000 1.101 113 V CB 0.188 32.052 31.823 0.069 0.000 0.743 113 V HN 1.349 nan 8.190 nan 0.000 0.468 114 A N -0.551 122.313 122.820 0.075 0.000 2.567 114 A HA 0.647 4.966 4.320 -0.001 0.000 0.291 114 A C -1.125 176.556 177.584 0.162 0.000 1.048 114 A CA -0.416 51.671 52.037 0.084 0.000 0.661 114 A CB 1.082 20.110 19.000 0.046 0.000 1.288 114 A HN 0.248 nan 8.150 nan 0.000 0.424 115 E N -0.081 120.215 120.200 0.160 0.000 2.248 115 E HA 0.724 5.074 4.350 -0.001 0.000 0.267 115 E C -1.990 174.795 176.600 0.308 0.000 0.877 115 E CA -0.482 56.035 56.400 0.195 0.000 0.759 115 E CB 1.587 31.321 29.700 0.057 0.000 1.182 115 E HN 0.982 nan 8.360 nan 0.000 0.418 116 F N 2.828 122.887 119.950 0.182 0.000 2.622 116 F HA 0.451 4.977 4.527 -0.001 0.000 0.318 116 F C 0.317 176.203 175.800 0.142 0.000 1.135 116 F CA 0.242 58.318 58.000 0.128 0.000 1.015 116 F CB 1.840 40.885 39.000 0.075 0.000 1.275 116 F HN 0.615 nan 8.300 nan 0.000 0.457 117 G N 3.003 111.367 108.800 -0.726 0.000 2.258 117 G HA2 0.147 4.106 3.960 -0.001 0.000 0.274 117 G HA3 0.147 4.106 3.960 -0.001 0.000 0.274 117 G C 1.200 175.841 174.900 -0.432 0.000 1.021 117 G CA 1.093 45.824 45.100 -0.616 0.000 0.798 117 G HN 2.449 nan 8.290 nan 0.000 0.507 118 G N -1.880 106.710 108.800 -0.351 0.000 2.176 118 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.253 118 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.253 118 G C 0.102 174.681 174.900 -0.535 0.000 0.979 118 G CA 0.798 45.645 45.100 -0.422 0.000 0.641 118 G HN 1.406 nan 8.290 nan 0.000 0.530 119 H N -0.195 118.788 119.070 -0.145 0.000 2.572 119 H HA 0.539 5.095 4.556 -0.001 0.000 0.359 119 H C 0.293 175.508 175.328 -0.187 0.000 1.134 119 H CA -0.676 55.207 56.048 -0.276 0.000 1.187 119 H CB 1.204 30.578 29.762 -0.648 0.000 1.597 119 H HN 0.216 nan 8.280 nan 0.000 0.524 120 R N 1.792 122.210 120.500 -0.135 0.000 2.349 120 R HA 0.305 4.644 4.340 -0.001 0.000 0.299 120 R C -0.837 175.339 176.300 -0.207 0.000 1.027 120 R CA -0.421 55.564 56.100 -0.192 0.000 0.958 120 R CB 0.819 30.809 30.300 -0.516 0.000 1.047 120 R HN 0.469 nan 8.270 nan 0.000 0.468 121 Y N 0.364 120.702 120.300 0.063 0.000 2.446 121 Y HA 0.460 5.010 4.550 -0.001 0.000 0.338 121 Y C 0.425 176.427 175.900 0.170 0.000 1.055 121 Y CA -0.711 57.486 58.100 0.161 0.000 1.101 121 Y CB 1.953 40.478 38.460 0.109 0.000 1.221 121 Y HN 0.615 nan 8.280 nan 0.000 0.460 122 A N 1.568 124.610 122.820 0.371 0.000 2.302 122 A HA 0.595 4.915 4.320 -0.001 0.000 0.285 122 A C 0.191 177.887 177.584 0.187 0.000 1.105 122 A CA -0.386 51.831 52.037 0.300 0.000 0.816 122 A CB 0.187 19.322 19.000 0.225 0.000 1.067 122 A HN 0.794 nan 8.150 nan 0.000 0.489 123 S N 0.583 116.376 115.700 0.155 0.000 2.640 123 S HA 0.770 5.240 4.470 -0.001 0.000 0.262 123 S C 0.787 175.454 174.600 0.111 0.000 1.232 123 S CA 0.269 58.549 58.200 0.132 0.000 0.988 123 S CB 0.389 63.693 63.200 0.173 0.000 1.034 123 S HN 2.725 nan 8.310 nan 0.000 0.569 124 G N -0.038 108.828 108.800 0.111 0.000 2.512 124 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.210 124 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.210 124 G C -0.629 174.309 174.900 0.063 0.000 1.295 124 G CA -0.154 45.001 45.100 0.091 0.000 0.934 124 G HN 1.174 nan 8.290 nan 0.000 0.554 125 M N 0.380 120.007 119.600 0.045 0.000 2.238 125 M HA 0.669 5.148 4.480 -0.001 0.000 0.350 125 M C -0.533 175.781 176.300 0.024 0.000 1.138 125 M CA -0.799 54.518 55.300 0.029 0.000 1.040 125 M CB 1.641 34.254 32.600 0.021 0.000 1.639 125 M HN 0.587 nan 8.290 nan 0.000 0.451 126 V N 6.779 126.701 119.914 0.014 0.000 2.384 126 V HA 0.465 4.585 4.120 -0.001 0.000 0.287 126 V C -0.218 175.878 176.094 0.003 0.000 1.020 126 V CA -0.579 61.726 62.300 0.010 0.000 0.850 126 V CB 1.478 33.299 31.823 -0.003 0.000 0.987 126 V HN 0.792 nan 8.190 nan 0.000 0.436 127 I N 4.882 125.462 120.570 0.016 0.000 2.354 127 I HA 0.397 4.567 4.170 -0.001 0.000 0.292 127 I C -0.534 175.602 176.117 0.032 0.000 0.989 127 I CA -0.665 60.651 61.300 0.026 0.000 1.188 127 I CB 2.050 40.074 38.000 0.040 0.000 1.342 127 I HN 0.303 nan 8.210 nan 0.000 0.457 128 V N 6.047 125.977 119.914 0.027 0.000 2.333 128 V HA 0.441 4.561 4.120 -0.001 0.000 0.274 128 V C 0.142 176.316 176.094 0.133 0.000 1.028 128 V CA -0.069 62.260 62.300 0.048 0.000 0.851 128 V CB 1.162 32.940 31.823 -0.075 0.000 1.000 128 V HN 0.855 nan 8.190 nan 0.000 0.456 129 T N 2.862 117.540 114.554 0.207 0.000 2.618 129 T HA 0.900 5.249 4.350 -0.001 0.000 0.293 129 T C -0.301 174.512 174.700 0.188 0.000 1.093 129 T CA 0.302 62.511 62.100 0.181 0.000 1.061 129 T CB 1.773 70.705 68.868 0.106 0.000 1.498 129 T HN 1.608 nan 8.240 nan 0.000 0.494 130 G N 1.026 109.880 108.800 0.091 0.000 2.357 130 G HA2 0.290 4.250 3.960 -0.001 0.000 0.643 130 G HA3 0.290 4.250 3.960 -0.001 0.000 0.643 130 G C -1.723 173.172 174.900 -0.009 0.000 1.358 130 G CA -0.670 44.437 45.100 0.012 0.000 0.986 130 G HN 0.682 nan 8.290 nan 0.000 0.620 131 K N -0.315 120.056 120.400 -0.047 0.000 2.288 131 K HA 0.906 5.226 4.320 -0.001 0.000 0.234 131 K C 0.723 177.276 176.600 -0.078 0.000 1.037 131 K CA 0.413 56.675 56.287 -0.040 0.000 0.914 131 K CB 1.180 33.661 32.500 -0.032 0.000 1.197 131 K HN 2.471 nan 8.250 nan 0.000 0.471 132 G N 0.603 109.369 108.800 -0.057 0.000 2.549 132 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.404 132 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.404 132 G C -0.063 174.808 174.900 -0.048 0.000 1.292 132 G CA -0.405 44.652 45.100 -0.071 0.000 0.935 132 G HN 0.483 nan 8.290 nan 0.000 0.512 133 N N 0.036 118.709 118.700 -0.045 0.000 2.422 133 N HA 0.124 4.864 4.740 -0.001 0.000 0.181 133 N C 0.994 176.528 175.510 0.040 0.000 1.080 133 N CA 0.883 53.933 53.050 -0.000 0.000 0.893 133 N CB 0.239 38.730 38.487 0.007 0.000 0.973 133 N HN 0.527 nan 8.380 nan 0.000 0.456 134 S N 0.578 116.265 115.700 -0.021 0.000 2.498 134 S HA 0.258 4.727 4.470 -0.001 0.000 0.281 134 S C 0.889 175.661 174.600 0.286 0.000 1.265 134 S CA -0.630 57.623 58.200 0.088 0.000 1.071 134 S CB 0.683 63.707 63.200 -0.294 0.000 0.894 134 S HN 0.281 nan 8.310 nan 0.000 0.491 135 G N 2.755 111.796 108.800 0.401 0.000 2.361 135 G HA2 0.217 4.176 3.960 -0.001 0.000 0.260 135 G HA3 0.217 4.176 3.960 -0.001 0.000 0.260 135 G C 0.580 175.714 174.900 0.391 0.000 1.261 135 G CA -0.478 44.835 45.100 0.355 0.000 0.897 135 G HN 0.591 nan 8.290 nan 0.000 0.499 136 K N 1.316 121.897 120.400 0.302 0.000 2.031 136 K HA -0.024 4.295 4.320 -0.001 0.000 0.205 136 K C 2.840 179.479 176.600 0.065 0.000 1.049 136 K CA 1.579 57.983 56.287 0.194 0.000 0.939 136 K CB -0.380 32.227 32.500 0.178 0.000 0.717 136 K HN 0.482 nan 8.250 nan 0.000 0.438 137 T N 1.406 116.030 114.554 0.117 0.000 2.684 137 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 137 T C -1.079 173.721 174.700 0.165 0.000 1.036 137 T CA 1.541 63.725 62.100 0.141 0.000 1.148 137 T CB -0.897 68.077 68.868 0.176 0.000 0.863 137 T HN 0.147 nan 8.240 nan 0.000 0.436 138 P HA 0.009 nan 4.420 nan 0.000 0.217 138 P C 1.581 178.869 177.300 -0.021 0.000 1.150 138 P CA 0.487 63.677 63.100 0.150 0.000 0.832 138 P CB -0.110 31.760 31.700 0.283 0.000 0.787 139 L N -0.644 120.490 121.223 -0.149 0.000 2.056 139 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 139 L C 2.093 178.730 176.870 -0.388 0.000 1.078 139 L CA 1.728 56.319 54.840 -0.415 0.000 0.749 139 L CB -1.105 40.413 42.059 -0.901 0.000 0.901 139 L HN -0.206 nan 8.230 nan 0.000 0.433 140 V N -0.394 119.336 119.914 -0.306 0.000 2.407 140 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 140 V C 2.556 178.375 176.094 -0.459 0.000 1.055 140 V CA 1.863 63.952 62.300 -0.352 0.000 1.049 140 V CB -0.978 30.672 31.823 -0.288 0.000 0.662 140 V HN 0.566 nan 8.190 nan 0.000 0.455 141 H N -0.254 118.683 119.070 -0.222 0.000 2.428 141 H HA 0.066 4.622 4.556 -0.001 0.000 0.296 141 H C 2.329 177.433 175.328 -0.372 0.000 1.062 141 H CA 1.480 57.372 56.048 -0.260 0.000 1.350 141 H CB -0.046 29.700 29.762 -0.026 0.000 1.403 141 H HN 0.467 nan 8.280 nan 0.000 0.533 142 A N 0.854 123.549 122.820 -0.209 0.000 1.929 142 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 142 A C 2.420 179.761 177.584 -0.405 0.000 1.176 142 A CA 0.781 52.668 52.037 -0.251 0.000 0.628 142 A CB -0.509 18.363 19.000 -0.213 0.000 0.816 142 A HN 0.239 nan 8.150 nan 0.000 0.444 143 L N 0.023 120.972 121.223 -0.457 0.000 2.109 143 L HA 0.056 4.396 4.340 -0.001 0.000 0.207 143 L C 2.437 178.952 176.870 -0.593 0.000 1.086 143 L CA 1.970 56.494 54.840 -0.525 0.000 0.760 143 L CB -1.039 40.743 42.059 -0.462 0.000 0.910 143 L HN 0.317 nan 8.230 nan 0.000 0.437 144 G N -1.167 107.210 108.800 -0.705 0.000 2.446 144 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.217 144 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.217 144 G C 1.535 175.923 174.900 -0.852 0.000 1.168 144 G CA 0.763 45.279 45.100 -0.974 0.000 0.771 144 G HN 0.414 nan 8.290 nan 0.000 0.551 145 E N 1.012 120.775 120.200 -0.728 0.000 2.106 145 E HA -0.022 4.327 4.350 -0.001 0.000 0.192 145 E C 2.813 179.226 176.600 -0.311 0.000 0.984 145 E CA 1.074 57.327 56.400 -0.245 0.000 0.806 145 E CB -0.297 29.359 29.700 -0.073 0.000 0.750 145 E HN 0.290 nan 8.360 nan 0.000 0.458 146 A N 1.273 123.767 122.820 -0.542 0.000 1.873 146 A HA -0.103 4.216 4.320 -0.001 0.000 0.215 146 A C 2.422 179.621 177.584 -0.642 0.000 1.186 146 A CA 1.179 52.692 52.037 -0.874 0.000 0.616 146 A CB -0.676 17.325 19.000 -1.665 0.000 0.823 146 A HN 0.288 nan 8.150 nan 0.000 0.442 147 L N -0.704 120.199 121.223 -0.533 0.000 2.156 147 L HA -0.050 4.290 4.340 -0.001 0.000 0.208 147 L C 2.762 179.515 176.870 -0.196 0.000 1.095 147 L CA 0.814 55.454 54.840 -0.333 0.000 0.770 147 L CB -0.914 40.945 42.059 -0.333 0.000 0.914 147 L HN 0.486 nan 8.230 nan 0.000 0.439 148 G N -0.316 108.375 108.800 -0.181 0.000 2.440 148 G HA2 0.039 3.998 3.960 -0.001 0.000 0.218 148 G HA3 0.039 3.998 3.960 -0.001 0.000 0.218 148 G C 1.292 176.160 174.900 -0.054 0.000 1.154 148 G CA 0.980 46.034 45.100 -0.077 0.000 0.767 148 G HN 0.541 nan 8.290 nan 0.000 0.552 149 G N 0.449 109.208 108.800 -0.067 0.000 2.675 149 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.312 149 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.312 149 G C 1.213 176.116 174.900 0.006 0.000 1.186 149 G CA 0.976 46.065 45.100 -0.018 0.000 0.965 149 G HN 0.547 nan 8.290 nan 0.000 0.548 150 K N 1.537 121.945 120.400 0.014 0.000 2.418 150 K HA 0.159 4.478 4.320 -0.001 0.000 0.195 150 K C -0.111 176.500 176.600 0.018 0.000 1.035 150 K CA 0.672 56.970 56.287 0.019 0.000 1.003 150 K CB 0.155 32.668 32.500 0.022 0.000 0.793 150 K HN 0.450 nan 8.250 nan 0.000 0.494 151 D N 1.334 121.743 120.400 0.014 0.000 2.198 151 D HA 0.166 4.806 4.640 -0.001 0.000 0.247 151 D C -0.339 175.975 176.300 0.024 0.000 1.010 151 D CA -0.348 53.664 54.000 0.020 0.000 0.880 151 D CB 1.496 42.305 40.800 0.016 0.000 1.209 151 D HN -0.141 nan 8.370 nan 0.000 0.451 152 K N 0.827 121.233 120.400 0.010 0.000 2.202 152 K HA 0.191 4.510 4.320 -0.001 0.000 0.264 152 K C -0.231 176.354 176.600 -0.025 0.000 1.010 152 K CA -0.424 55.840 56.287 -0.037 0.000 0.940 152 K CB 0.560 32.992 32.500 -0.114 0.000 0.983 152 K HN 0.422 nan 8.250 nan 0.000 0.475 153 Y N -0.988 119.243 120.300 -0.114 0.000 2.419 153 Y HA 0.611 5.160 4.550 -0.001 0.000 0.328 153 Y C -0.407 175.377 175.900 -0.194 0.000 1.162 153 Y CA -1.447 56.566 58.100 -0.145 0.000 1.174 153 Y CB 0.862 39.241 38.460 -0.134 0.000 1.228 153 Y HN 0.485 nan 8.280 nan 0.000 0.473 154 A N 1.910 124.657 122.820 -0.120 0.000 2.301 154 A HA 0.645 4.964 4.320 -0.001 0.000 0.312 154 A C -0.512 177.052 177.584 -0.032 0.000 1.182 154 A CA -0.596 51.295 52.037 -0.243 0.000 0.826 154 A CB 0.224 19.037 19.000 -0.311 0.000 1.134 154 A HN 0.812 nan 8.150 nan 0.000 0.501 155 T N 2.137 116.651 114.554 -0.066 0.000 2.786 155 T HA 0.483 4.832 4.350 -0.001 0.000 0.283 155 T C -0.574 174.128 174.700 0.003 0.000 0.992 155 T CA -0.241 61.883 62.100 0.040 0.000 0.954 155 T CB 1.060 69.999 68.868 0.119 0.000 0.934 155 T HN 0.401 nan 8.240 nan 0.000 0.440 156 V N 5.245 125.183 119.914 0.039 0.000 2.370 156 V HA 0.458 4.578 4.120 -0.001 0.000 0.283 156 V C 0.244 176.391 176.094 0.089 0.000 1.023 156 V CA -0.829 61.511 62.300 0.067 0.000 0.857 156 V CB 1.134 33.027 31.823 0.117 0.000 0.985 156 V HN 0.707 nan 8.190 nan 0.000 0.443 157 R N 4.203 124.691 120.500 -0.020 0.000 2.393 157 R HA 0.685 5.024 4.340 -0.001 0.000 0.310 157 R C -1.327 174.983 176.300 0.017 0.000 0.968 157 R CA -0.466 55.520 56.100 -0.190 0.000 0.867 157 R CB 1.921 31.706 30.300 -0.859 0.000 1.124 157 R HN 0.587 nan 8.270 nan 0.000 0.450 158 F N 0.162 120.088 119.950 -0.039 0.000 2.615 158 F HA 0.367 4.894 4.527 -0.001 0.000 0.312 158 F C 0.254 176.071 175.800 0.029 0.000 1.119 158 F CA -0.332 57.592 58.000 -0.127 0.000 0.979 158 F CB 2.003 40.534 39.000 -0.782 0.000 1.266 158 F HN 0.725 nan 8.300 nan 0.000 0.444 159 G N 3.788 112.117 108.800 -0.785 0.000 2.371 159 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.299 159 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.299 159 G C -0.645 174.060 174.900 -0.325 0.000 1.014 159 G CA 0.388 45.082 45.100 -0.677 0.000 1.097 159 G HN 0.557 nan 8.290 nan 0.000 0.512 160 E N -0.321 119.696 120.200 -0.305 0.000 2.272 160 E HA 0.343 4.693 4.350 -0.001 0.000 0.269 160 E C -2.371 173.967 176.600 -0.437 0.000 0.877 160 E CA -1.992 54.113 56.400 -0.491 0.000 0.755 160 E CB 2.458 31.585 29.700 -0.954 0.000 1.192 160 E HN 0.087 nan 8.360 nan 0.000 0.422 161 P HA 0.208 nan 4.420 nan 0.000 0.225 161 P C -0.436 176.752 177.300 -0.187 0.000 1.768 161 P CA 0.184 63.171 63.100 -0.188 0.000 0.943 161 P CB -0.023 31.598 31.700 -0.132 0.000 1.936 162 L N -0.120 120.953 121.223 -0.250 0.000 2.309 162 L HA 0.430 4.769 4.340 -0.001 0.000 0.261 162 L C 0.809 177.709 176.870 0.050 0.000 1.021 162 L CA -1.187 53.567 54.840 -0.143 0.000 0.823 162 L CB 1.949 43.843 42.059 -0.275 0.000 1.366 162 L HN -0.026 nan 8.230 nan 0.000 0.423 163 S N -0.277 115.472 115.700 0.082 0.000 2.560 163 S HA 0.323 4.793 4.470 -0.001 0.000 0.284 163 S C 1.074 175.773 174.600 0.165 0.000 1.327 163 S CA 0.170 58.429 58.200 0.099 0.000 1.055 163 S CB 0.928 64.161 63.200 0.056 0.000 0.868 163 S HN 1.136 nan 8.310 nan 0.000 0.506 164 G N 1.223 110.091 108.800 0.112 0.000 2.189 164 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.267 164 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.267 164 G C -0.108 174.837 174.900 0.075 0.000 0.975 164 G CA 0.512 45.658 45.100 0.077 0.000 0.644 164 G HN 0.846 nan 8.290 nan 0.000 0.537 165 Y N 1.061 121.363 120.300 0.003 0.000 2.402 165 Y HA 0.371 4.921 4.550 -0.001 0.000 0.333 165 Y C 0.951 176.857 175.900 0.009 0.000 1.076 165 Y CA -0.046 58.056 58.100 0.003 0.000 1.299 165 Y CB 0.638 39.077 38.460 -0.035 0.000 1.197 165 Y HN 0.330 nan 8.280 nan 0.000 0.517 166 N N 1.022 119.793 118.700 0.118 0.000 2.525 166 N HA 0.062 4.801 4.740 -0.001 0.000 0.271 166 N C 0.402 176.003 175.510 0.153 0.000 1.194 166 N CA 0.350 53.496 53.050 0.159 0.000 0.964 166 N CB 0.845 39.453 38.487 0.201 0.000 1.126 166 N HN 0.669 nan 8.380 nan 0.000 0.452 167 T N -1.843 112.780 114.554 0.116 0.000 3.058 167 T HA 0.149 4.499 4.350 -0.001 0.000 0.278 167 T C -0.211 174.632 174.700 0.239 0.000 0.974 167 T CA -0.489 61.577 62.100 -0.056 0.000 0.893 167 T CB -0.168 68.647 68.868 -0.089 0.000 1.138 167 T HN 0.448 nan 8.240 nan 0.000 0.529 168 D N 0.858 121.491 120.400 0.388 0.000 2.359 168 D HA 0.230 4.869 4.640 -0.001 0.000 0.230 168 D C 0.518 177.117 176.300 0.498 0.000 1.118 168 D CA -0.835 53.398 54.000 0.389 0.000 0.844 168 D CB 0.833 41.779 40.800 0.243 0.000 1.059 168 D HN 0.054 nan 8.370 nan 0.000 0.493 169 F N 4.909 125.084 119.950 0.376 0.000 2.115 169 F HA -0.299 4.227 4.527 -0.001 0.000 0.300 169 F C 1.654 177.536 175.800 0.137 0.000 1.092 169 F CA 1.607 59.730 58.000 0.206 0.000 1.245 169 F CB 0.048 39.179 39.000 0.219 0.000 0.995 169 F HN 0.391 nan 8.300 nan 0.000 0.481 170 N N 0.005 118.867 118.700 0.271 0.000 2.289 170 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 170 N C 1.950 177.486 175.510 0.043 0.000 1.016 170 N CA 1.407 54.545 53.050 0.146 0.000 0.872 170 N CB -0.552 38.063 38.487 0.213 0.000 0.973 170 N HN 0.268 nan 8.380 nan 0.000 0.433 171 V N 0.612 120.574 119.914 0.079 0.000 2.591 171 V HA -0.108 4.011 4.120 -0.001 0.000 0.249 171 V C 1.899 177.999 176.094 0.010 0.000 1.053 171 V CA 0.729 63.069 62.300 0.066 0.000 1.068 171 V CB -0.575 31.317 31.823 0.116 0.000 0.689 171 V HN 0.123 nan 8.190 nan 0.000 0.462 172 F N 1.933 121.708 119.950 -0.291 0.000 2.095 172 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 172 F C 2.289 177.787 175.800 -0.503 0.000 1.104 172 F CA 2.205 59.892 58.000 -0.521 0.000 1.232 172 F CB -0.620 37.666 39.000 -1.190 0.000 0.987 172 F HN 0.119 nan 8.300 nan 0.000 0.475 173 V N -1.802 117.702 119.914 -0.684 0.000 2.667 173 V HA -0.172 3.948 4.120 -0.001 0.000 0.252 173 V C 2.203 178.071 176.094 -0.376 0.000 1.065 173 V CA 2.122 64.029 62.300 -0.656 0.000 1.083 173 V CB -0.954 30.564 31.823 -0.509 0.000 0.692 173 V HN 0.448 nan 8.190 nan 0.000 0.468 174 D N 0.605 120.890 120.400 -0.192 0.000 2.149 174 D HA -0.205 4.434 4.640 -0.001 0.000 0.201 174 D C 1.699 177.864 176.300 -0.225 0.000 0.972 174 D CA 1.638 55.599 54.000 -0.065 0.000 0.835 174 D CB -0.012 40.852 40.800 0.106 0.000 0.966 174 D HN 0.479 nan 8.370 nan 0.000 0.476 175 D N 0.355 120.642 120.400 -0.188 0.000 2.117 175 D HA -0.072 4.567 4.640 -0.001 0.000 0.198 175 D C 2.302 178.461 176.300 -0.236 0.000 0.982 175 D CA 0.422 54.329 54.000 -0.155 0.000 0.828 175 D CB -0.197 40.566 40.800 -0.060 0.000 0.967 175 D HN 0.363 nan 8.370 nan 0.000 0.464 176 I N 1.054 121.404 120.570 -0.367 0.000 2.179 176 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 176 I C 2.449 178.353 176.117 -0.356 0.000 1.088 176 I CA 1.000 62.067 61.300 -0.388 0.000 1.357 176 I CB -0.170 37.468 38.000 -0.603 0.000 1.051 176 I HN -0.076 nan 8.210 nan 0.000 0.409 177 A N 0.837 123.366 122.820 -0.486 0.000 1.865 177 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 177 A C 2.428 179.703 177.584 -0.516 0.000 1.191 177 A CA 2.035 53.700 52.037 -0.620 0.000 0.623 177 A CB -0.733 17.581 19.000 -1.144 0.000 0.826 177 A HN 0.376 nan 8.150 nan 0.000 0.444 178 R N -0.377 119.822 120.500 -0.502 0.000 2.105 178 R HA -0.113 4.227 4.340 -0.001 0.000 0.239 178 R C 2.217 178.463 176.300 -0.091 0.000 1.135 178 R CA 1.549 57.485 56.100 -0.273 0.000 0.967 178 R CB -0.412 29.781 30.300 -0.177 0.000 0.861 178 R HN 0.442 nan 8.270 nan 0.000 0.442 179 A N 0.846 123.628 122.820 -0.063 0.000 1.898 179 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 179 A C 2.215 179.863 177.584 0.108 0.000 1.181 179 A CA 1.492 53.580 52.037 0.085 0.000 0.620 179 A CB -0.389 18.619 19.000 0.014 0.000 0.819 179 A HN 0.360 nan 8.150 nan 0.000 0.442 180 M N -0.747 118.874 119.600 0.034 0.000 2.229 180 M HA -0.037 4.442 4.480 -0.001 0.000 0.264 180 M C 1.907 178.341 176.300 0.224 0.000 1.063 180 M CA 1.101 56.486 55.300 0.142 0.000 1.114 180 M CB -0.442 32.226 32.600 0.113 0.000 1.387 180 M HN 0.342 nan 8.290 nan 0.000 0.420 181 L N -0.501 120.793 121.223 0.118 0.000 2.291 181 L HA -0.160 4.179 4.340 -0.001 0.000 0.214 181 L C 1.933 178.813 176.870 0.017 0.000 1.120 181 L CA 1.079 55.988 54.840 0.114 0.000 0.799 181 L CB -0.192 41.886 42.059 0.032 0.000 0.925 181 L HN 0.389 nan 8.230 nan 0.000 0.446 182 Q N -2.193 117.585 119.800 -0.037 0.000 2.214 182 Q HA 0.216 4.556 4.340 -0.001 0.000 0.229 182 Q C -0.422 175.259 176.000 -0.531 0.000 0.835 182 Q CA 0.025 55.658 55.803 -0.284 0.000 0.953 182 Q CB 1.135 29.618 28.738 -0.425 0.000 1.131 182 Q HN 0.418 nan 8.270 nan 0.000 0.501 183 H N -0.708 118.489 119.070 0.212 0.000 2.894 183 H HA 0.250 4.806 4.556 -0.000 0.000 0.367 183 H C -0.045 175.186 175.328 -0.162 0.000 1.144 183 H CA -0.433 55.662 56.048 0.078 0.000 1.180 183 H CB 1.875 31.636 29.762 -0.003 0.000 1.758 183 H HN -0.029 nan 8.280 nan 0.000 0.541 184 R N 1.604 121.715 120.500 -0.648 0.000 2.119 184 R HA 0.077 4.416 4.340 -0.001 0.000 0.222 184 R C -0.314 175.760 176.300 -0.376 0.000 1.088 184 R CA 0.727 56.162 56.100 -1.109 0.000 0.984 184 R CB 0.426 29.809 30.300 -1.529 0.000 0.884 184 R HN 0.230 nan 8.270 nan 0.000 0.447 185 V N 2.479 122.278 119.914 -0.191 0.000 2.409 185 V HA 0.390 4.509 4.120 -0.001 0.000 0.291 185 V C -0.397 175.687 176.094 -0.017 0.000 1.020 185 V CA -0.620 61.620 62.300 -0.101 0.000 0.848 185 V CB 1.651 33.414 31.823 -0.099 0.000 0.990 185 V HN 0.114 nan 8.190 nan 0.000 0.430 186 I N 4.735 125.289 120.570 -0.027 0.000 2.545 186 I HA 0.586 4.756 4.170 -0.001 0.000 0.292 186 I C -0.771 175.327 176.117 -0.032 0.000 1.040 186 I CA -0.963 60.337 61.300 -0.001 0.000 1.068 186 I CB 2.399 40.400 38.000 0.002 0.000 1.251 186 I HN 0.253 nan 8.210 nan 0.000 0.424 187 V N 6.844 126.757 119.914 -0.002 0.000 2.495 187 V HA 0.476 4.595 4.120 -0.001 0.000 0.298 187 V C -0.198 175.893 176.094 -0.006 0.000 1.031 187 V CA -0.458 61.801 62.300 -0.068 0.000 0.871 187 V CB 2.286 34.016 31.823 -0.155 0.000 0.988 187 V HN 0.477 nan 8.190 nan 0.000 0.432 188 I N 4.036 124.612 120.570 0.011 0.000 2.390 188 I HA 0.326 4.495 4.170 -0.001 0.000 0.283 188 I C -0.690 175.494 176.117 0.111 0.000 1.016 188 I CA -0.298 61.070 61.300 0.114 0.000 1.151 188 I CB 1.502 39.611 38.000 0.181 0.000 1.293 188 I HN 0.538 nan 8.210 nan 0.000 0.458 189 D N 6.008 126.493 120.400 0.140 0.000 2.396 189 D HA 0.244 4.883 4.640 -0.001 0.000 0.225 189 D C -0.414 176.023 176.300 0.228 0.000 1.121 189 D CA 0.367 54.472 54.000 0.174 0.000 0.853 189 D CB 0.921 41.871 40.800 0.250 0.000 1.043 189 D HN 0.487 nan 8.370 nan 0.000 0.500 190 S N 3.188 118.990 115.700 0.169 0.000 3.542 190 S HA -0.161 4.308 4.470 -0.001 0.000 0.793 190 S C 0.303 175.004 174.600 0.169 0.000 0.495 190 S CA -0.508 57.775 58.200 0.137 0.000 1.474 190 S CB -1.033 62.218 63.200 0.083 0.000 0.927 190 S HN 0.503 nan 8.310 nan 0.000 1.064 191 L N 4.455 125.781 121.223 0.173 0.000 2.558 191 L HA 0.307 4.646 4.340 -0.001 0.000 0.225 191 L C 1.965 178.946 176.870 0.185 0.000 1.128 191 L CA 1.801 56.773 54.840 0.221 0.000 0.868 191 L CB -0.395 41.776 42.059 0.187 0.000 1.006 191 L HN 0.740 nan 8.230 nan 0.000 0.454 192 K N 0.370 120.843 120.400 0.122 0.000 2.032 192 K HA -0.267 4.053 4.320 -0.001 0.000 0.218 192 K C 1.577 178.230 176.600 0.088 0.000 1.054 192 K CA 2.510 58.845 56.287 0.080 0.000 0.941 192 K CB -0.440 32.077 32.500 0.028 0.000 0.720 192 K HN 0.478 nan 8.250 nan 0.000 0.449 193 N N -0.456 118.287 118.700 0.071 0.000 2.609 193 N HA -0.070 4.670 4.740 -0.001 0.000 0.190 193 N C 1.107 176.764 175.510 0.245 0.000 1.157 193 N CA 0.444 53.544 53.050 0.083 0.000 0.918 193 N CB 0.242 38.667 38.487 -0.104 0.000 0.978 193 N HN 0.038 nan 8.380 nan 0.000 0.448 194 V N 1.082 121.177 119.914 0.302 0.000 2.500 194 V HA -0.028 4.091 4.120 -0.001 0.000 0.243 194 V C 1.375 177.589 176.094 0.200 0.000 1.039 194 V CA 0.724 63.225 62.300 0.335 0.000 1.053 194 V CB 0.038 32.104 31.823 0.404 0.000 0.695 194 V HN 0.171 nan 8.190 nan 0.000 0.463 208 S N 4.867 120.530 115.700 -0.061 0.000 2.580 208 S HA 0.226 4.695 4.470 -0.001 0.000 0.266 208 S C 1.042 175.613 174.600 -0.048 0.000 1.354 208 S CA -0.145 57.998 58.200 -0.094 0.000 1.008 208 S CB 1.491 64.569 63.200 -0.204 0.000 0.898 208 S HN 0.832 nan 8.310 nan 0.000 0.555 209 R N 1.148 121.631 120.500 -0.028 0.000 2.115 209 R HA -0.019 4.321 4.340 -0.001 0.000 0.230 209 R C 2.410 178.759 176.300 0.081 0.000 1.111 209 R CA 1.409 57.538 56.100 0.049 0.000 0.976 209 R CB -1.169 29.151 30.300 0.034 0.000 0.870 209 R HN 0.902 nan 8.270 nan 0.000 0.445 210 G N -0.185 108.596 108.800 -0.031 0.000 2.418 210 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.217 210 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.217 210 G C 1.451 176.367 174.900 0.027 0.000 1.158 210 G CA 0.753 45.860 45.100 0.012 0.000 0.771 210 G HN 0.454 nan 8.290 nan 0.000 0.545 211 A N 0.290 122.954 122.820 -0.259 0.000 1.898 211 A HA 0.106 4.425 4.320 -0.001 0.000 0.216 211 A C 2.169 179.840 177.584 0.144 0.000 1.181 211 A CA 1.515 53.547 52.037 -0.009 0.000 0.620 211 A CB -0.528 18.424 19.000 -0.081 0.000 0.819 211 A HN 0.400 nan 8.150 nan 0.000 0.442 212 F N 1.303 121.261 119.950 0.014 0.000 2.134 212 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 212 F C 1.742 177.577 175.800 0.058 0.000 1.097 212 F CA 1.937 59.959 58.000 0.037 0.000 1.264 212 F CB -0.144 38.865 39.000 0.015 0.000 1.001 212 F HN 0.229 nan 8.300 nan 0.000 0.479 213 D N 0.490 120.950 120.400 0.099 0.000 2.097 213 D HA -0.189 4.450 4.640 -0.001 0.000 0.195 213 D C 2.291 178.565 176.300 -0.044 0.000 0.989 213 D CA 1.413 55.424 54.000 0.019 0.000 0.827 213 D CB -0.776 40.095 40.800 0.118 0.000 0.966 213 D HN 0.313 nan 8.370 nan 0.000 0.456 214 L N 0.644 121.901 121.223 0.056 0.000 2.012 214 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 214 L C 2.097 178.947 176.870 -0.034 0.000 1.073 214 L CA 1.327 56.187 54.840 0.033 0.000 0.748 214 L CB -0.657 41.494 42.059 0.154 0.000 0.891 214 L HN -0.019 nan 8.230 nan 0.000 0.431 215 L N -0.494 120.697 121.223 -0.053 0.000 2.042 215 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 215 L C 2.776 179.548 176.870 -0.162 0.000 1.076 215 L CA 2.151 56.934 54.840 -0.094 0.000 0.749 215 L CB -1.381 40.610 42.059 -0.113 0.000 0.893 215 L HN 0.659 nan 8.230 nan 0.000 0.432 216 S N -2.777 112.754 115.700 -0.281 0.000 2.528 216 S HA -0.006 4.463 4.470 -0.001 0.000 0.219 216 S C 1.328 175.860 174.600 -0.114 0.000 0.985 216 S CA 0.386 58.445 58.200 -0.235 0.000 0.914 216 S CB -0.011 62.961 63.200 -0.380 0.000 0.776 216 S HN 0.382 nan 8.310 nan 0.000 0.526 217 D N 1.359 121.703 120.400 -0.092 0.000 2.323 217 D HA 0.231 4.871 4.640 -0.001 0.000 0.218 217 D C 1.769 178.044 176.300 -0.042 0.000 0.973 217 D CA 0.246 54.215 54.000 -0.051 0.000 0.890 217 D CB -0.299 40.469 40.800 -0.052 0.000 1.011 217 D HN 0.382 nan 8.370 nan 0.000 0.499 218 I N 1.455 121.991 120.570 -0.057 0.000 2.208 218 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 218 I C 2.145 178.264 176.117 0.004 0.000 1.097 218 I CA 1.660 62.930 61.300 -0.050 0.000 1.363 218 I CB -0.094 37.864 38.000 -0.070 0.000 1.051 218 I HN -0.008 nan 8.210 nan 0.000 0.413 219 G N -0.067 108.740 108.800 0.011 0.000 2.440 219 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 219 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 219 G C 1.702 176.646 174.900 0.074 0.000 1.154 219 G CA 0.766 45.888 45.100 0.038 0.000 0.767 219 G HN 0.575 nan 8.290 nan 0.000 0.552 220 A N 0.345 123.210 122.820 0.075 0.000 1.929 220 A HA 0.161 4.480 4.320 -0.001 0.000 0.216 220 A C 2.452 180.163 177.584 0.211 0.000 1.176 220 A CA 1.560 53.671 52.037 0.122 0.000 0.628 220 A CB -0.308 18.755 19.000 0.104 0.000 0.816 220 A HN 0.368 nan 8.150 nan 0.000 0.444 221 M N -0.330 119.375 119.600 0.174 0.000 2.080 221 M HA -0.197 4.282 4.480 -0.001 0.000 0.260 221 M C 2.540 179.130 176.300 0.482 0.000 1.068 221 M CA 1.730 57.198 55.300 0.280 0.000 1.109 221 M CB -0.418 32.157 32.600 -0.041 0.000 1.342 221 M HN 0.477 nan 8.290 nan 0.000 0.405 222 A N 0.143 123.124 122.820 0.268 0.000 1.873 222 A HA -0.027 4.293 4.320 -0.001 0.000 0.215 222 A C 2.364 180.108 177.584 0.268 0.000 1.186 222 A CA 1.828 54.020 52.037 0.258 0.000 0.616 222 A CB -1.053 18.035 19.000 0.148 0.000 0.823 222 A HN 0.503 nan 8.150 nan 0.000 0.442 223 A N -0.500 122.450 122.820 0.216 0.000 1.940 223 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 223 A C 2.413 180.145 177.584 0.247 0.000 1.176 223 A CA 2.164 54.312 52.037 0.185 0.000 0.631 223 A CB -0.821 18.248 19.000 0.114 0.000 0.814 223 A HN 0.453 nan 8.150 nan 0.000 0.446 224 S N -1.065 114.812 115.700 0.295 0.000 2.402 224 S HA -0.099 4.371 4.470 -0.001 0.000 0.229 224 S C 2.043 176.804 174.600 0.269 0.000 1.021 224 S CA 1.469 59.849 58.200 0.300 0.000 0.974 224 S CB -0.208 63.147 63.200 0.259 0.000 0.800 224 S HN 0.645 nan 8.310 nan 0.000 0.484 225 R N 0.966 121.588 120.500 0.202 0.000 2.161 225 R HA 0.123 4.462 4.340 -0.001 0.000 0.213 225 R C 1.278 177.738 176.300 0.265 0.000 1.055 225 R CA 1.237 57.362 56.100 0.043 0.000 0.996 225 R CB -0.409 30.009 30.300 0.196 0.000 0.901 225 R HN 0.372 nan 8.270 nan 0.000 0.456 226 G N -0.605 108.467 108.800 0.454 0.000 2.131 226 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.223 226 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.223 226 G C 0.177 175.306 174.900 0.382 0.000 0.990 226 G CA 0.160 45.586 45.100 0.544 0.000 0.671 226 G HN 0.591 nan 8.290 nan 0.000 0.521 227 C N -0.968 118.517 119.300 0.309 0.000 2.399 227 C HA 0.916 5.375 4.460 -0.001 0.000 0.348 227 C C 0.652 175.697 174.990 0.091 0.000 1.183 227 C CA -0.950 58.144 59.018 0.126 0.000 2.023 227 C CB 1.858 29.696 27.740 0.163 0.000 2.361 227 C HN 1.049 nan 8.230 nan 0.000 0.521 228 V N 2.475 122.396 119.914 0.012 0.000 2.459 228 V HA 0.676 4.795 4.120 -0.001 0.000 0.295 228 V C -0.608 175.481 176.094 -0.009 0.000 1.029 228 V CA -0.223 62.086 62.300 0.015 0.000 0.874 228 V CB 1.768 33.587 31.823 -0.006 0.000 0.985 228 V HN 0.914 nan 8.190 nan 0.000 0.438 229 V N 8.392 128.308 119.914 0.002 0.000 2.334 229 V HA 0.483 4.603 4.120 -0.001 0.000 0.281 229 V C -0.059 176.017 176.094 -0.029 0.000 1.016 229 V CA -0.339 61.953 62.300 -0.014 0.000 0.832 229 V CB 1.392 33.213 31.823 -0.004 0.000 0.999 229 V HN 0.725 nan 8.190 nan 0.000 0.439 230 I N 4.875 125.406 120.570 -0.064 0.000 2.307 230 I HA 0.671 4.840 4.170 -0.001 0.000 0.289 230 I C 0.430 176.506 176.117 -0.067 0.000 1.021 230 I CA -0.088 61.156 61.300 -0.092 0.000 1.224 230 I CB 1.296 39.189 38.000 -0.179 0.000 1.376 230 I HN 0.638 nan 8.210 nan 0.000 0.470 231 A N 4.772 127.577 122.820 -0.026 0.000 2.331 231 A HA 0.725 5.044 4.320 -0.001 0.000 0.320 231 A C -0.011 177.585 177.584 0.020 0.000 1.138 231 A CA -0.583 51.465 52.037 0.020 0.000 0.790 231 A CB 1.138 20.178 19.000 0.067 0.000 1.206 231 A HN 0.675 nan 8.150 nan 0.000 0.470 232 S N 1.288 117.008 115.700 0.033 0.000 2.562 232 S HA 0.629 5.098 4.470 -0.001 0.000 0.275 232 S C -0.603 174.043 174.600 0.076 0.000 1.281 232 S CA -0.425 57.802 58.200 0.045 0.000 1.045 232 S CB 1.103 64.332 63.200 0.048 0.000 0.962 232 S HN 1.129 nan 8.310 nan 0.000 0.503 233 L N 3.085 124.356 121.223 0.081 0.000 2.485 233 L HA 0.459 4.798 4.340 -0.001 0.000 0.260 233 L C -0.962 175.957 176.870 0.082 0.000 0.998 233 L CA -0.321 54.569 54.840 0.083 0.000 0.883 233 L CB 1.240 43.347 42.059 0.080 0.000 1.196 233 L HN 0.814 nan 8.230 nan 0.000 0.443 234 N N 6.154 124.898 118.700 0.073 0.000 2.406 234 N HA 0.316 5.055 4.740 -0.001 0.000 0.251 234 N C -2.217 173.324 175.510 0.051 0.000 1.069 234 N CA -1.102 51.988 53.050 0.065 0.000 0.947 234 N CB 1.497 40.018 38.487 0.056 0.000 1.111 234 N HN 0.395 nan 8.380 nan 0.000 0.497 235 P HA 0.046 nan 4.420 nan 0.000 0.226 235 P C 0.928 178.245 177.300 0.027 0.000 1.783 235 P CA -0.122 63.001 63.100 0.037 0.000 0.980 235 P CB -0.408 31.313 31.700 0.035 0.000 1.967 236 T N -1.865 112.704 114.554 0.026 0.000 2.643 236 T HA -0.103 4.247 4.350 -0.001 0.000 0.264 236 T C 1.206 175.914 174.700 0.013 0.000 1.045 236 T CA 0.718 62.829 62.100 0.017 0.000 1.155 236 T CB -0.948 67.928 68.868 0.013 0.000 0.863 236 T HN 0.296 nan 8.240 nan 0.000 0.420 237 S N 1.279 116.988 115.700 0.015 0.000 2.566 237 S HA 0.081 4.551 4.470 -0.001 0.000 0.280 237 S C 0.570 175.177 174.600 0.012 0.000 1.343 237 S CA -0.305 57.903 58.200 0.013 0.000 1.036 237 S CB -0.202 63.007 63.200 0.015 0.000 0.866 237 S HN 0.573 nan 8.310 nan 0.000 0.526 238 N N 1.346 120.052 118.700 0.009 0.000 2.234 238 N HA 0.088 4.828 4.740 -0.001 0.000 0.227 238 N C -1.230 174.286 175.510 0.009 0.000 1.151 238 N CA -0.167 52.888 53.050 0.008 0.000 0.865 238 N CB 0.317 38.807 38.487 0.005 0.000 1.066 238 N HN 0.605 nan 8.380 nan 0.000 0.515 239 D N 1.590 121.997 120.400 0.011 0.000 2.374 239 D HA -0.028 4.612 4.640 -0.001 0.000 0.240 239 D C 1.175 177.484 176.300 0.015 0.000 1.229 239 D CA -0.343 53.663 54.000 0.012 0.000 0.895 239 D CB 0.533 41.341 40.800 0.012 0.000 1.046 239 D HN 0.201 nan 8.370 nan 0.000 0.498 240 D N 3.801 124.208 120.400 0.013 0.000 2.332 240 D HA -0.320 4.319 4.640 -0.001 0.000 0.209 240 D C 1.277 177.588 176.300 0.018 0.000 0.988 240 D CA 1.008 55.017 54.000 0.014 0.000 0.912 240 D CB -0.017 40.790 40.800 0.011 0.000 0.899 240 D HN 0.680 nan 8.370 nan 0.000 0.477 241 K N 1.404 121.815 120.400 0.019 0.000 2.116 241 K HA -0.048 4.271 4.320 -0.001 0.000 0.203 241 K C 2.619 179.237 176.600 0.031 0.000 1.052 241 K CA 0.994 57.295 56.287 0.023 0.000 0.952 241 K CB -0.501 32.010 32.500 0.018 0.000 0.729 241 K HN 0.407 nan 8.250 nan 0.000 0.446 242 I N -1.595 118.994 120.570 0.031 0.000 3.030 242 I HA 0.012 4.181 4.170 -0.001 0.000 0.270 242 I C 1.668 177.809 176.117 0.039 0.000 1.211 242 I CA 0.034 61.358 61.300 0.040 0.000 1.479 242 I CB 0.186 38.209 38.000 0.039 0.000 1.105 242 I HN -0.158 nan 8.210 nan 0.000 0.447 243 V N 1.707 121.639 119.914 0.031 0.000 2.343 243 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 243 V C 2.640 178.753 176.094 0.032 0.000 1.051 243 V CA 2.238 64.555 62.300 0.029 0.000 1.036 243 V CB -0.745 31.091 31.823 0.021 0.000 0.654 243 V HN 0.430 nan 8.190 nan 0.000 0.451 244 E N -0.231 119.989 120.200 0.032 0.000 2.208 244 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 244 E C 1.825 178.451 176.600 0.045 0.000 0.988 244 E CA 0.642 57.062 56.400 0.034 0.000 0.828 244 E CB -0.253 29.466 29.700 0.032 0.000 0.763 244 E HN 0.423 nan 8.360 nan 0.000 0.478 245 L N -0.539 120.715 121.223 0.052 0.000 2.027 245 L HA -0.093 4.246 4.340 -0.001 0.000 0.206 245 L C 2.094 179.000 176.870 0.060 0.000 1.074 245 L CA 1.333 56.213 54.840 0.066 0.000 0.745 245 L CB -0.638 41.467 42.059 0.077 0.000 0.898 245 L HN 0.028 nan 8.230 nan 0.000 0.433 246 V N -0.171 119.776 119.914 0.054 0.000 2.332 246 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 246 V C 2.661 178.781 176.094 0.044 0.000 1.055 246 V CA 2.138 64.469 62.300 0.052 0.000 1.038 246 V CB -0.646 31.206 31.823 0.048 0.000 0.651 246 V HN 0.479 nan 8.190 nan 0.000 0.450 247 K N -0.368 120.055 120.400 0.039 0.000 2.097 247 K HA -0.234 4.085 4.320 -0.001 0.000 0.205 247 K C 2.174 178.793 176.600 0.032 0.000 1.050 247 K CA 1.606 57.912 56.287 0.032 0.000 0.938 247 K CB -0.012 32.504 32.500 0.027 0.000 0.718 247 K HN 0.414 nan 8.250 nan 0.000 0.442 248 E N 0.357 120.580 120.200 0.038 0.000 2.107 248 E HA -0.074 4.276 4.350 -0.001 0.000 0.191 248 E C 1.576 178.195 176.600 0.031 0.000 0.982 248 E CA 1.321 57.743 56.400 0.037 0.000 0.809 248 E CB -0.118 29.612 29.700 0.050 0.000 0.756 248 E HN 0.336 nan 8.360 nan 0.000 0.459 249 A N -0.100 122.741 122.820 0.035 0.000 1.902 249 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 249 A C 2.402 180.002 177.584 0.027 0.000 1.181 249 A CA 1.930 53.984 52.037 0.029 0.000 0.623 249 A CB -0.703 18.322 19.000 0.041 0.000 0.818 249 A HN 0.284 nan 8.150 nan 0.000 0.443 250 S N -1.166 114.552 115.700 0.031 0.000 2.402 250 S HA -0.095 4.375 4.470 -0.001 0.000 0.229 250 S C 2.054 176.666 174.600 0.019 0.000 1.021 250 S CA 1.234 59.451 58.200 0.029 0.000 0.974 250 S CB -0.204 63.016 63.200 0.033 0.000 0.800 250 S HN 0.656 nan 8.310 nan 0.000 0.484 251 R N 0.593 121.104 120.500 0.018 0.000 2.090 251 R HA 0.141 4.481 4.340 -0.001 0.000 0.219 251 R C 1.467 177.772 176.300 0.008 0.000 1.100 251 R CA 1.249 57.356 56.100 0.012 0.000 0.991 251 R CB -0.003 30.305 30.300 0.014 0.000 0.893 251 R HN 0.275 nan 8.270 nan 0.000 0.443 252 S N -0.341 115.366 115.700 0.011 0.000 2.524 252 S HA 0.170 4.639 4.470 -0.001 0.000 0.222 252 S C 0.801 175.403 174.600 0.003 0.000 1.040 252 S CA -0.190 58.015 58.200 0.008 0.000 0.915 252 S CB 0.445 63.654 63.200 0.015 0.000 0.831 252 S HN 0.425 nan 8.310 nan 0.000 0.492 253 N N 0.948 119.648 118.700 0.001 0.000 2.236 253 N HA 0.219 4.959 4.740 -0.001 0.000 0.196 253 N C -0.591 174.920 175.510 0.001 0.000 1.114 253 N CA -0.045 53.000 53.050 -0.008 0.000 0.859 253 N CB 0.572 39.045 38.487 -0.023 0.000 0.982 253 N HN 0.026 nan 8.380 nan 0.000 0.493 254 S N -0.637 115.067 115.700 0.006 0.000 2.501 254 S HA 0.220 4.690 4.470 -0.001 0.000 0.301 254 S C 0.906 175.509 174.600 0.004 0.000 1.096 254 S CA -0.653 57.553 58.200 0.010 0.000 1.063 254 S CB 2.056 65.264 63.200 0.014 0.000 1.042 254 S HN 0.039 nan 8.310 nan 0.000 0.494 255 T N 1.847 116.406 114.554 0.009 0.000 2.978 255 T HA 0.120 4.469 4.350 -0.001 0.000 0.262 255 T C 0.463 175.156 174.700 -0.012 0.000 1.063 255 T CA 0.642 62.742 62.100 -0.001 0.000 1.140 255 T CB 0.124 69.003 68.868 0.018 0.000 0.886 255 T HN 0.493 nan 8.240 nan 0.000 0.470 256 S N 0.231 115.935 115.700 0.007 0.000 2.595 256 S HA 0.735 5.205 4.470 -0.001 0.000 0.281 256 S C -1.670 172.937 174.600 0.012 0.000 1.117 256 S CA -0.815 57.389 58.200 0.006 0.000 0.873 256 S CB 2.457 65.683 63.200 0.043 0.000 1.108 256 S HN 0.210 nan 8.310 nan 0.000 0.477 257 L N 2.073 123.299 121.223 0.006 0.000 2.410 257 L HA 0.767 5.107 4.340 -0.001 0.000 0.270 257 L C -1.678 175.209 176.870 0.028 0.000 0.983 257 L CA -0.431 54.420 54.840 0.019 0.000 0.822 257 L CB 1.723 43.791 42.059 0.016 0.000 1.285 257 L HN 0.480 nan 8.230 nan 0.000 0.409 258 V N 6.739 126.688 119.914 0.059 0.000 2.350 258 V HA 0.530 4.649 4.120 -0.001 0.000 0.285 258 V C -0.283 175.961 176.094 0.251 0.000 1.014 258 V CA -0.397 61.968 62.300 0.108 0.000 0.831 258 V CB 1.376 33.212 31.823 0.022 0.000 1.000 258 V HN 0.726 nan 8.190 nan 0.000 0.433 259 I N 4.198 124.931 120.570 0.273 0.000 2.608 259 I HA 0.601 4.770 4.170 -0.001 0.000 0.295 259 I C 0.587 176.760 176.117 0.092 0.000 1.049 259 I CA -0.255 61.181 61.300 0.227 0.000 1.063 259 I CB 2.499 40.546 38.000 0.079 0.000 1.248 259 I HN 0.734 nan 8.210 nan 0.000 0.424 260 S N 4.078 119.622 115.700 -0.260 0.000 2.593 260 S HA 0.456 4.925 4.470 -0.001 0.000 0.269 260 S C 0.133 174.491 174.600 -0.404 0.000 1.334 260 S CA -0.143 57.570 58.200 -0.812 0.000 1.015 260 S CB 1.249 63.827 63.200 -1.036 0.000 0.912 260 S HN 0.756 nan 8.310 nan 0.000 0.541 261 T N -1.706 112.602 114.554 -0.409 0.000 2.804 261 T HA 0.438 4.787 4.350 -0.001 0.000 0.272 261 T C 0.238 174.824 174.700 -0.191 0.000 0.986 261 T CA -0.719 61.248 62.100 -0.223 0.000 0.999 261 T CB 0.443 69.214 68.868 -0.162 0.000 1.307 261 T HN 0.448 nan 8.240 nan 0.000 0.586 262 D N 0.053 120.380 120.400 -0.121 0.000 2.219 262 D HA 0.031 4.670 4.640 -0.001 0.000 0.205 262 D C 0.610 176.857 176.300 -0.089 0.000 0.970 262 D CA 0.815 54.761 54.000 -0.090 0.000 0.851 262 D CB -0.157 40.608 40.800 -0.058 0.000 0.943 262 D HN 0.290 nan 8.370 nan 0.000 0.488 263 V N 2.846 122.702 119.914 -0.096 0.000 2.385 263 V HA 0.051 4.170 4.120 -0.001 0.000 0.269 263 V C -0.043 175.989 176.094 -0.104 0.000 1.043 263 V CA -0.827 61.428 62.300 -0.074 0.000 0.906 263 V CB 1.304 33.100 31.823 -0.045 0.000 0.995 263 V HN -0.090 nan 8.190 nan 0.000 0.467 264 D N 4.116 124.476 120.400 -0.067 0.000 2.533 264 D HA 0.322 4.961 4.640 -0.001 0.000 0.236 264 D C 1.274 177.561 176.300 -0.023 0.000 1.137 264 D CA 1.823 55.793 54.000 -0.050 0.000 0.867 264 D CB 0.916 41.723 40.800 0.012 0.000 1.170 264 D HN 0.968 nan 8.370 nan 0.000 0.474 265 G N 2.287 111.073 108.800 -0.023 0.000 2.199 265 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.254 265 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.254 265 G C 0.343 175.293 174.900 0.084 0.000 0.982 265 G CA 0.341 45.488 45.100 0.078 0.000 0.632 265 G HN 0.598 nan 8.290 nan 0.000 0.529 266 E N -0.284 119.856 120.200 -0.100 0.000 2.166 266 E HA 0.577 4.926 4.350 -0.001 0.000 0.275 266 E C -0.621 175.832 176.600 -0.244 0.000 0.941 266 E CA -1.105 55.270 56.400 -0.041 0.000 0.784 266 E CB 0.824 30.497 29.700 -0.045 0.000 1.115 266 E HN 0.271 nan 8.360 nan 0.000 0.399 267 W N 1.794 123.076 121.300 -0.030 0.000 2.882 267 W HA 0.364 5.023 4.660 -0.001 0.000 0.345 267 W C -0.566 175.920 176.519 -0.056 0.000 1.125 267 W CA -0.671 56.651 57.345 -0.038 0.000 1.167 267 W CB 1.442 30.878 29.460 -0.041 0.000 1.431 267 W HN 0.412 nan 8.180 nan 0.000 0.543 268 Q N 1.260 121.156 119.800 0.160 0.000 2.330 268 Q HA 0.642 4.982 4.340 -0.001 0.000 0.269 268 Q C -1.684 174.296 176.000 -0.033 0.000 1.022 268 Q CA -0.529 55.285 55.803 0.018 0.000 0.796 268 Q CB 1.922 30.657 28.738 -0.005 0.000 1.271 268 Q HN 0.403 nan 8.270 nan 0.000 0.450 269 V N 4.955 124.732 119.914 -0.228 0.000 2.398 269 V HA 0.418 4.538 4.120 -0.001 0.000 0.286 269 V C -0.654 175.303 176.094 -0.229 0.000 1.026 269 V CA -0.784 61.346 62.300 -0.283 0.000 0.868 269 V CB 1.460 32.914 31.823 -0.615 0.000 0.982 269 V HN 0.681 nan 8.190 nan 0.000 0.443 270 L N 4.402 125.559 121.223 -0.111 0.000 2.319 270 L HA 0.556 4.896 4.340 -0.001 0.000 0.281 270 L C 0.126 176.952 176.870 -0.074 0.000 1.005 270 L CA 0.063 54.855 54.840 -0.080 0.000 0.828 270 L CB 1.466 43.497 42.059 -0.047 0.000 1.227 270 L HN 0.625 nan 8.230 nan 0.000 0.415 271 T N 3.591 118.086 114.554 -0.097 0.000 2.779 271 T HA 0.504 4.853 4.350 -0.001 0.000 0.280 271 T C 0.333 174.907 174.700 -0.209 0.000 0.987 271 T CA -0.650 61.369 62.100 -0.135 0.000 0.966 271 T CB 1.572 70.347 68.868 -0.156 0.000 0.933 271 T HN 0.339 nan 8.240 nan 0.000 0.442 272 R N 1.638 122.020 120.500 -0.196 0.000 2.265 272 R HA 0.346 4.686 4.340 -0.001 0.000 0.314 272 R C 1.291 177.365 176.300 -0.378 0.000 1.053 272 R CA -0.296 55.676 56.100 -0.212 0.000 0.931 272 R CB 0.606 30.833 30.300 -0.122 0.000 1.024 272 R HN 0.774 nan 8.270 nan 0.000 0.457 273 T N -1.270 113.013 114.554 -0.452 0.000 3.069 273 T HA 0.316 4.665 4.350 -0.001 0.000 0.252 273 T C 0.723 175.222 174.700 -0.334 0.000 1.053 273 T CA 0.051 61.734 62.100 -0.696 0.000 0.964 273 T CB 0.623 69.006 68.868 -0.810 0.000 1.005 273 T HN 0.722 nan 8.240 nan 0.000 0.532 274 G N 1.580 110.263 108.800 -0.195 0.000 2.339 274 G HA2 0.344 4.303 3.960 -0.001 0.000 0.302 274 G HA3 0.344 4.303 3.960 -0.001 0.000 0.302 274 G C -1.572 173.287 174.900 -0.069 0.000 1.425 274 G CA -0.765 44.268 45.100 -0.111 0.000 0.899 274 G HN 0.505 nan 8.290 nan 0.000 0.619 275 E N -0.199 119.975 120.200 -0.044 0.000 2.415 275 E HA 0.394 4.743 4.350 -0.001 0.000 0.260 275 E C 1.187 177.789 176.600 0.003 0.000 1.016 275 E CA 0.354 56.746 56.400 -0.012 0.000 0.924 275 E CB 0.593 30.299 29.700 0.009 0.000 0.961 275 E HN 2.339 nan 8.360 nan 0.000 0.459 276 G N 2.857 111.660 108.800 0.006 0.000 2.187 276 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.261 276 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.261 276 G C -0.082 174.826 174.900 0.012 0.000 1.000 276 G CA 0.468 45.578 45.100 0.018 0.000 0.718 276 G HN 0.405 nan 8.290 nan 0.000 0.519 277 L N -0.354 120.863 121.223 -0.009 0.000 2.448 277 L HA 0.544 4.883 4.340 -0.001 0.000 0.258 277 L C 1.091 177.950 176.870 -0.019 0.000 1.104 277 L CA -0.575 54.262 54.840 -0.005 0.000 0.800 277 L CB 0.580 42.629 42.059 -0.017 0.000 1.241 277 L HN 0.365 nan 8.230 nan 0.000 0.472 278 Q N 0.329 120.126 119.800 -0.006 0.000 2.354 278 Q HA 0.348 4.688 4.340 -0.001 0.000 0.244 278 Q C -0.580 175.387 176.000 -0.056 0.000 0.969 278 Q CA -0.348 55.445 55.803 -0.016 0.000 0.885 278 Q CB 0.738 29.481 28.738 0.009 0.000 1.241 278 Q HN 0.317 nan 8.270 nan 0.000 0.461 279 R N 1.269 121.736 120.500 -0.056 0.000 2.441 279 R HA 0.365 4.705 4.340 -0.001 0.000 0.284 279 R C -0.455 175.805 176.300 -0.067 0.000 1.070 279 R CA -0.278 55.772 56.100 -0.084 0.000 1.047 279 R CB 0.572 30.835 30.300 -0.063 0.000 1.016 279 R HN 0.439 nan 8.270 nan 0.000 0.477 280 L N 0.627 121.793 121.223 -0.096 0.000 2.352 280 L HA 0.494 4.834 4.340 -0.001 0.000 0.269 280 L C 0.353 177.206 176.870 -0.028 0.000 1.034 280 L CA -0.474 54.341 54.840 -0.041 0.000 0.806 280 L CB 2.031 44.068 42.059 -0.037 0.000 1.244 280 L HN 0.558 nan 8.230 nan 0.000 0.447 281 T N 0.862 115.422 114.554 0.009 0.000 2.933 281 T HA 0.563 4.913 4.350 -0.001 0.000 0.305 281 T C -1.364 173.362 174.700 0.043 0.000 1.092 281 T CA -0.473 61.617 62.100 -0.017 0.000 1.008 281 T CB 0.894 69.750 68.868 -0.020 0.000 1.102 281 T HN 0.847 nan 8.240 nan 0.000 0.469 282 H N 0.377 119.380 119.070 -0.111 0.000 3.014 282 H HA 0.584 5.140 4.556 -0.001 0.000 0.337 282 H C -1.600 173.680 175.328 -0.080 0.000 1.320 282 H CA -0.784 55.174 56.048 -0.151 0.000 1.128 282 H CB 1.165 30.655 29.762 -0.453 0.000 1.862 282 H HN 0.540 nan 8.280 nan 0.000 0.536 283 T N 1.930 116.546 114.554 0.105 0.000 2.888 283 T HA 0.496 4.845 4.350 -0.001 0.000 0.284 283 T C -0.483 174.335 174.700 0.196 0.000 1.017 283 T CA -0.701 61.455 62.100 0.094 0.000 1.022 283 T CB 1.377 70.299 68.868 0.090 0.000 1.013 283 T HN 0.241 nan 8.240 nan 0.000 0.465 284 L N 2.713 124.048 121.223 0.188 0.000 2.381 284 L HA 0.521 4.860 4.340 -0.001 0.000 0.268 284 L C -0.452 176.521 176.870 0.173 0.000 0.997 284 L CA -0.654 54.316 54.840 0.217 0.000 0.818 284 L CB 2.081 44.272 42.059 0.220 0.000 1.310 284 L HN 0.503 nan 8.230 nan 0.000 0.416 285 Q N 1.503 121.366 119.800 0.104 0.000 2.309 285 Q HA 0.807 5.147 4.340 -0.001 0.000 0.264 285 Q C -0.317 175.496 176.000 -0.312 0.000 1.008 285 Q CA -0.478 55.320 55.803 -0.008 0.000 0.853 285 Q CB 2.344 31.136 28.738 0.089 0.000 1.314 285 Q HN 0.768 nan 8.270 nan 0.000 0.448 286 T N -2.220 112.116 114.554 -0.364 0.000 2.841 286 T HA 0.874 5.223 4.350 -0.001 0.000 0.296 286 T C -0.575 173.886 174.700 -0.398 0.000 1.166 286 T CA -0.724 61.083 62.100 -0.488 0.000 1.007 286 T CB 1.737 70.490 68.868 -0.190 0.000 1.253 286 T HN 0.606 nan 8.240 nan 0.000 0.511 287 S N -0.067 115.463 115.700 -0.282 0.000 2.565 287 S HA 0.639 5.109 4.470 -0.001 0.000 0.269 287 S C -1.886 172.635 174.600 -0.133 0.000 1.153 287 S CA -1.054 57.102 58.200 -0.074 0.000 0.835 287 S CB 0.668 63.993 63.200 0.208 0.000 1.122 287 S HN 0.736 nan 8.310 nan 0.000 0.462 288 Y N 0.733 121.083 120.300 0.084 0.000 2.310 288 Y HA 0.702 5.251 4.550 -0.001 0.000 0.326 288 Y C 1.235 177.168 175.900 0.055 0.000 1.151 288 Y CA 0.591 58.730 58.100 0.065 0.000 1.195 288 Y CB 1.556 40.049 38.460 0.054 0.000 1.210 288 Y HN 1.110 nan 8.280 nan 0.000 0.483 289 G N 0.926 109.853 108.800 0.211 0.000 3.039 289 G HA2 0.322 4.281 3.960 -0.001 0.000 0.159 289 G HA3 0.322 4.281 3.960 -0.001 0.000 0.159 289 G C -0.800 174.145 174.900 0.075 0.000 1.284 289 G CA -0.840 44.329 45.100 0.115 0.000 0.996 289 G HN 0.548 nan 8.290 nan 0.000 0.592 290 E N 0.279 120.476 120.200 -0.004 0.000 2.404 290 E HA 0.130 4.479 4.350 -0.001 0.000 0.261 290 E C -0.279 176.271 176.600 -0.082 0.000 1.074 290 E CA -0.227 56.081 56.400 -0.153 0.000 0.917 290 E CB 0.245 29.775 29.700 -0.283 0.000 0.965 290 E HN 0.494 nan 8.360 nan 0.000 0.433 291 H N 1.003 120.096 119.070 0.037 0.000 2.690 291 H HA -0.175 4.381 4.556 -0.001 0.000 0.309 291 H C 0.082 175.436 175.328 0.044 0.000 1.138 291 H CA 0.812 56.875 56.048 0.026 0.000 1.142 291 H CB -1.899 27.875 29.762 0.019 0.000 1.410 291 H HN 0.589 nan 8.280 nan 0.000 0.409 292 S N -2.815 112.963 115.700 0.130 0.000 3.476 292 S HA -0.170 4.299 4.470 -0.001 0.000 0.309 292 S C 0.725 175.512 174.600 0.311 0.000 1.222 292 S CA 0.657 58.962 58.200 0.176 0.000 0.922 292 S CB -1.203 62.044 63.200 0.077 0.000 1.023 292 S HN 0.375 nan 8.310 nan 0.000 0.591 293 V N 1.831 121.887 119.914 0.236 0.000 2.470 293 V HA 0.378 4.498 4.120 -0.001 0.000 0.276 293 V C 0.294 176.479 176.094 0.151 0.000 1.040 293 V CA -0.187 62.214 62.300 0.170 0.000 1.008 293 V CB 1.255 33.148 31.823 0.117 0.000 0.990 293 V HN 0.430 nan 8.190 nan 0.000 0.477 294 L N 5.730 126.982 121.223 0.049 0.000 2.325 294 L HA 0.629 4.968 4.340 -0.001 0.000 0.279 294 L C 0.240 177.057 176.870 -0.089 0.000 1.054 294 L CA 0.674 55.427 54.840 -0.145 0.000 0.804 294 L CB 1.959 43.825 42.059 -0.321 0.000 1.200 294 L HN 0.681 nan 8.230 nan 0.000 0.436 295 T N 5.572 120.080 114.554 -0.077 0.000 2.829 295 T HA 0.546 4.896 4.350 -0.001 0.000 0.280 295 T C -0.237 174.455 174.700 -0.013 0.000 0.999 295 T CA -0.226 61.881 62.100 0.012 0.000 0.983 295 T CB 0.962 69.897 68.868 0.112 0.000 0.968 295 T HN 0.392 nan 8.240 nan 0.000 0.446 296 I N 4.282 124.886 120.570 0.056 0.000 2.312 296 I HA 0.219 4.388 4.170 -0.001 0.000 0.291 296 I C 0.304 176.567 176.117 0.244 0.000 1.031 296 I CA -0.844 60.507 61.300 0.086 0.000 1.293 296 I CB 0.488 38.603 38.000 0.191 0.000 1.403 296 I HN 0.543 nan 8.210 nan 0.000 0.484 297 H N 4.671 123.808 119.070 0.112 0.000 2.790 297 H HA 0.171 4.726 4.556 -0.001 0.000 0.358 297 H C 0.669 176.011 175.328 0.022 0.000 1.103 297 H CA -0.196 55.893 56.048 0.068 0.000 1.426 297 H CB 0.832 30.627 29.762 0.055 0.000 1.424 297 H HN 0.547 nan 8.280 nan 0.000 0.599 298 T N 0.052 114.653 114.554 0.079 0.000 2.980 298 T HA 0.103 4.453 4.350 -0.001 0.000 0.252 298 T C 0.364 175.027 174.700 -0.062 0.000 0.962 298 T CA 0.418 62.464 62.100 -0.091 0.000 0.932 298 T CB 0.351 69.053 68.868 -0.277 0.000 1.188 298 T HN 0.674 nan 8.240 nan 0.000 0.500 307 A N 1.485 124.330 122.820 0.042 0.000 2.371 307 A HA 0.683 5.002 4.320 -0.001 0.000 0.257 307 A C 0.012 177.605 177.584 0.015 0.000 1.089 307 A CA 0.349 52.402 52.037 0.026 0.000 0.794 307 A CB 0.630 19.647 19.000 0.030 0.000 1.029 307 A HN 0.983 nan 8.150 nan 0.000 0.488 308 S N 0.943 116.645 115.700 0.004 0.000 2.536 308 S HA 0.775 5.244 4.470 -0.001 0.000 0.287 308 S C 0.070 174.669 174.600 -0.003 0.000 1.101 308 S CA -0.096 58.105 58.200 0.000 0.000 0.950 308 S CB 1.482 64.679 63.200 -0.006 0.000 1.056 308 S HN 1.487 nan 8.310 nan 0.000 0.481 309 G N 1.187 109.987 108.800 -0.000 0.000 2.522 309 G HA2 0.458 4.417 3.960 -0.001 0.000 0.304 309 G HA3 0.458 4.417 3.960 -0.001 0.000 0.304 309 G C 0.315 175.214 174.900 -0.002 0.000 1.210 309 G CA -0.856 44.243 45.100 -0.001 0.000 0.960 309 G HN 0.657 nan 8.290 nan 0.000 0.497 310 K N 0.028 120.427 120.400 -0.001 0.000 2.152 310 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 310 K C 2.718 179.318 176.600 -0.001 0.000 1.048 310 K CA 1.688 57.974 56.287 -0.001 0.000 0.933 310 K CB -0.513 31.988 32.500 0.001 0.000 0.721 310 K HN 0.459 nan 8.250 nan 0.000 0.447 311 A N 0.811 123.631 122.820 0.000 0.000 1.865 311 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 311 A C 2.178 179.761 177.584 -0.001 0.000 1.191 311 A CA 1.872 53.909 52.037 0.000 0.000 0.623 311 A CB -0.752 18.249 19.000 0.001 0.000 0.826 311 A HN 0.258 nan 8.150 nan 0.000 0.444 312 I N -1.070 119.499 120.570 -0.002 0.000 2.163 312 I HA -0.287 3.883 4.170 -0.001 0.000 0.243 312 I C 2.818 178.932 176.117 -0.005 0.000 1.085 312 I CA 1.544 62.843 61.300 -0.003 0.000 1.347 312 I CB -0.529 37.469 38.000 -0.003 0.000 1.044 312 I HN 0.352 nan 8.210 nan 0.000 0.408 313 Q N 0.840 120.637 119.800 -0.006 0.000 2.077 313 Q HA -0.219 4.120 4.340 -0.001 0.000 0.206 313 Q C 2.285 178.283 176.000 -0.003 0.000 0.989 313 Q CA 2.573 58.372 55.803 -0.006 0.000 0.853 313 Q CB -0.609 28.125 28.738 -0.007 0.000 0.907 313 Q HN 0.454 nan 8.270 nan 0.000 0.418 314 T N 0.509 115.062 114.554 -0.001 0.000 2.788 314 T HA -0.085 4.264 4.350 -0.001 0.000 0.268 314 T C 1.981 176.681 174.700 -0.001 0.000 1.044 314 T CA 1.331 63.432 62.100 0.000 0.000 1.139 314 T CB -0.210 68.659 68.868 0.002 0.000 0.867 314 T HN 0.096 nan 8.240 nan 0.000 0.454 315 V N 1.223 121.136 119.914 -0.003 0.000 2.287 315 V HA -0.154 3.966 4.120 -0.001 0.000 0.248 315 V C 2.360 178.450 176.094 -0.006 0.000 1.053 315 V CA 1.364 63.662 62.300 -0.004 0.000 1.027 315 V CB -0.626 31.193 31.823 -0.005 0.000 0.646 315 V HN 0.361 nan 8.190 nan 0.000 0.447 316 I N -0.341 120.225 120.570 -0.007 0.000 2.208 316 I HA -0.179 3.991 4.170 -0.001 0.000 0.245 316 I C 2.449 178.563 176.117 -0.004 0.000 1.097 316 I CA 1.491 62.786 61.300 -0.008 0.000 1.363 316 I CB -0.663 37.332 38.000 -0.008 0.000 1.051 316 I HN 0.159 nan 8.210 nan 0.000 0.413 317 K N 0.822 121.222 120.400 -0.000 0.000 2.097 317 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 317 K C 1.629 178.231 176.600 0.004 0.000 1.049 317 K CA 1.585 57.874 56.287 0.005 0.000 0.933 317 K CB -0.925 31.579 32.500 0.007 0.000 0.717 317 K HN 0.567 nan 8.250 nan 0.000 0.442 318 N N 0.645 119.345 118.700 0.001 0.000 2.573 318 N HA -0.122 4.617 4.740 -0.001 0.000 0.187 318 N C 0.870 176.377 175.510 -0.004 0.000 1.107 318 N CA 0.984 54.034 53.050 -0.000 0.000 0.918 318 N CB -0.211 38.275 38.487 -0.001 0.000 0.966 318 N HN 0.023 nan 8.380 nan 0.000 0.448 319 D N 0.624 121.020 120.400 -0.007 0.000 2.218 319 D HA -0.130 4.509 4.640 -0.001 0.000 0.204 319 D C 1.441 177.735 176.300 -0.010 0.000 0.976 319 D CA 0.840 54.832 54.000 -0.014 0.000 0.853 319 D CB -0.161 40.626 40.800 -0.023 0.000 0.939 319 D HN 0.364 nan 8.370 nan 0.000 0.481 320 E N -0.295 119.905 120.200 -0.000 0.000 2.268 320 E HA -0.010 4.340 4.350 -0.001 0.000 0.195 320 E C 0.669 177.273 176.600 0.006 0.000 0.995 320 E CA 0.112 56.516 56.400 0.007 0.000 0.836 320 E CB 0.066 29.775 29.700 0.015 0.000 0.763 320 E HN 0.284 nan 8.360 nan 0.000 0.491 321 L N 0.000 121.225 121.223 0.003 0.000 2.949 321 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 321 L CA 0.000 54.842 54.840 0.003 0.000 0.813 321 L CB 0.000 42.060 42.059 0.002 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502