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 1vhc_1_C DATA FIRST_RESID 2 DATA SEQUENCE SYTTQQIIEK LRELKIVPVI ALDNADDILP LADTLAKNGL SVAEITFRSE DATA SEQUENCE AAADAIRLLR ANRPDFLIAA GTVLTAEQVV LAKSSGADFV VTPGLNPKIV DATA SEQUENCE KLCQDLNFPI TPGVNNPXAI EIALEXGISA VKFFPAEASG GVKXIKALLG DATA SEQUENCE PYAQLQIXPT GGIGLHNIRD YLAIPNIVAC GGSWFVEKKL IQSNNWDEIG DATA SEQUENCE RLVREVIDII KE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.528 174.600 -0.120 0.000 1.055 2 S CA 0.000 58.123 58.200 -0.128 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 3 Y N 2.666 122.996 120.300 0.050 0.000 2.597 3 Y HA 0.301 4.851 4.550 -0.000 0.000 0.336 3 Y C 1.879 177.796 175.900 0.028 0.000 1.216 3 Y CA 0.286 58.404 58.100 0.029 0.000 1.463 3 Y CB 0.395 38.866 38.460 0.018 0.000 1.303 3 Y HN 0.743 nan 8.280 nan 0.000 0.576 4 T N -2.297 112.359 114.554 0.171 0.000 2.770 4 T HA 0.122 4.472 4.350 -0.000 0.000 0.281 4 T C 1.211 175.944 174.700 0.056 0.000 0.981 4 T CA -0.301 61.856 62.100 0.095 0.000 0.955 4 T CB 0.809 69.712 68.868 0.058 0.000 1.060 4 T HN 0.660 nan 8.240 nan 0.000 0.531 5 T N 0.361 114.925 114.554 0.017 0.000 2.746 5 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 5 T C 1.993 176.646 174.700 -0.078 0.000 1.039 5 T CA 1.514 63.587 62.100 -0.046 0.000 1.142 5 T CB -0.415 68.432 68.868 -0.035 0.000 0.866 5 T HN 0.596 nan 8.240 nan 0.000 0.444 6 Q N 1.171 120.947 119.800 -0.040 0.000 2.119 6 Q HA -0.027 4.313 4.340 -0.000 0.000 0.201 6 Q C 2.293 178.260 176.000 -0.054 0.000 0.972 6 Q CA 1.500 57.276 55.803 -0.045 0.000 0.847 6 Q CB -0.324 28.401 28.738 -0.022 0.000 0.903 6 Q HN 0.609 nan 8.270 nan 0.000 0.433 7 Q N -0.548 119.238 119.800 -0.025 0.000 2.084 7 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 7 Q C 2.110 178.023 176.000 -0.145 0.000 0.978 7 Q CA 1.419 57.205 55.803 -0.029 0.000 0.844 7 Q CB -0.127 28.673 28.738 0.104 0.000 0.898 7 Q HN 0.412 nan 8.270 nan 0.000 0.426 8 I N 0.617 121.074 120.570 -0.188 0.000 2.226 8 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 8 I C 2.002 177.927 176.117 -0.319 0.000 1.100 8 I CA 0.732 61.826 61.300 -0.343 0.000 1.374 8 I CB -0.265 37.458 38.000 -0.461 0.000 1.057 8 I HN 0.241 nan 8.210 nan 0.000 0.413 9 I N 0.527 120.951 120.570 -0.244 0.000 2.208 9 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 9 I C 2.551 178.586 176.117 -0.137 0.000 1.097 9 I CA 1.558 62.749 61.300 -0.182 0.000 1.363 9 I CB -1.445 36.481 38.000 -0.124 0.000 1.051 9 I HN 0.276 nan 8.210 nan 0.000 0.413 10 E N 1.188 121.316 120.200 -0.119 0.000 2.110 10 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 10 E C 2.169 178.702 176.600 -0.111 0.000 0.988 10 E CA 1.009 57.353 56.400 -0.093 0.000 0.804 10 E CB -0.228 29.431 29.700 -0.069 0.000 0.745 10 E HN 0.512 nan 8.360 nan 0.000 0.458 11 K N 0.389 120.692 120.400 -0.161 0.000 2.057 11 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 11 K C 2.308 178.827 176.600 -0.136 0.000 1.049 11 K CA 0.748 56.932 56.287 -0.171 0.000 0.931 11 K CB -0.150 32.191 32.500 -0.264 0.000 0.714 11 K HN 0.071 nan 8.250 nan 0.000 0.440 12 L N 0.589 121.727 121.223 -0.141 0.000 2.141 12 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 12 L C 2.524 179.358 176.870 -0.060 0.000 1.094 12 L CA 0.903 55.688 54.840 -0.091 0.000 0.763 12 L CB -0.286 41.715 42.059 -0.096 0.000 0.908 12 L HN 0.141 nan 8.230 nan 0.000 0.437 13 R N 0.921 121.381 120.500 -0.065 0.000 2.148 13 R HA -0.165 4.175 4.340 -0.000 0.000 0.227 13 R C 1.857 178.134 176.300 -0.038 0.000 1.103 13 R CA 1.376 57.451 56.100 -0.042 0.000 0.983 13 R CB -0.167 30.108 30.300 -0.041 0.000 0.874 13 R HN 0.456 nan 8.270 nan 0.000 0.451 14 E N 0.024 120.193 120.200 -0.052 0.000 2.158 14 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 14 E C 1.891 178.463 176.600 -0.047 0.000 0.982 14 E CA 1.055 57.427 56.400 -0.048 0.000 0.823 14 E CB -0.065 29.601 29.700 -0.057 0.000 0.766 14 E HN 0.314 nan 8.360 nan 0.000 0.468 15 L N 0.506 121.696 121.223 -0.054 0.000 2.068 15 L HA -0.011 4.328 4.340 -0.000 0.000 0.204 15 L C 1.415 178.265 176.870 -0.033 0.000 1.076 15 L CA 0.951 55.759 54.840 -0.052 0.000 0.753 15 L CB -0.142 41.880 42.059 -0.062 0.000 0.910 15 L HN 0.003 nan 8.230 nan 0.000 0.439 16 K N -1.514 118.876 120.400 -0.015 0.000 3.571 16 K HA -0.246 4.073 4.320 -0.000 0.000 0.275 16 K C 0.051 176.666 176.600 0.025 0.000 1.034 16 K CA 1.554 57.845 56.287 0.006 0.000 1.116 16 K CB -1.028 31.474 32.500 0.004 0.000 1.386 16 K HN 0.215 nan 8.250 nan 0.000 0.466 17 I N 0.430 121.008 120.570 0.013 0.000 2.571 17 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 17 I C -1.387 174.773 176.117 0.073 0.000 1.115 17 I CA -0.740 60.586 61.300 0.044 0.000 1.045 17 I CB 2.252 40.241 38.000 -0.018 0.000 1.238 17 I HN -0.135 nan 8.210 nan 0.000 0.424 18 V N 9.535 129.527 119.914 0.130 0.000 2.409 18 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 18 V C -2.261 173.935 176.094 0.170 0.000 1.020 18 V CA -1.560 60.820 62.300 0.134 0.000 0.848 18 V CB 1.646 33.532 31.823 0.106 0.000 0.990 18 V HN 0.619 nan 8.190 nan 0.000 0.430 19 P HA 0.209 nan 4.420 nan 0.000 0.276 19 P C -0.636 176.628 177.300 -0.060 0.000 1.243 19 P CA -0.083 63.014 63.100 -0.005 0.000 0.768 19 P CB 1.072 32.825 31.700 0.089 0.000 0.856 20 V N 6.165 125.997 119.914 -0.136 0.000 2.333 20 V HA 0.301 4.421 4.120 -0.000 0.000 0.274 20 V C 0.567 176.596 176.094 -0.107 0.000 1.028 20 V CA -0.298 61.948 62.300 -0.090 0.000 0.851 20 V CB 0.383 32.164 31.823 -0.070 0.000 1.000 20 V HN 0.402 nan 8.190 nan 0.000 0.456 21 I N 4.423 124.951 120.570 -0.070 0.000 2.362 21 I HA 0.713 4.882 4.170 -0.000 0.000 0.289 21 I C 0.305 176.397 176.117 -0.042 0.000 0.994 21 I CA -0.430 60.835 61.300 -0.058 0.000 1.158 21 I CB 1.752 39.732 38.000 -0.034 0.000 1.315 21 I HN 0.621 nan 8.210 nan 0.000 0.451 22 A N 7.889 130.686 122.820 -0.039 0.000 2.318 22 A HA 0.875 5.194 4.320 -0.000 0.000 0.317 22 A C -0.946 176.623 177.584 -0.024 0.000 1.159 22 A CA -0.447 51.571 52.037 -0.032 0.000 0.799 22 A CB 0.872 19.856 19.000 -0.026 0.000 1.194 22 A HN 0.526 nan 8.150 nan 0.000 0.479 23 L N -0.055 121.151 121.223 -0.030 0.000 2.393 23 L HA 0.671 5.011 4.340 -0.000 0.000 0.260 23 L C -0.057 176.799 176.870 -0.025 0.000 1.002 23 L CA -0.749 54.082 54.840 -0.015 0.000 0.818 23 L CB 0.413 42.473 42.059 0.002 0.000 1.369 23 L HN 0.502 nan 8.230 nan 0.000 0.412 24 D N 0.027 120.420 120.400 -0.013 0.000 2.201 24 D HA -0.024 4.616 4.640 -0.000 0.000 0.209 24 D C -0.048 176.242 176.300 -0.017 0.000 0.961 24 D CA 1.353 55.343 54.000 -0.018 0.000 0.861 24 D CB 0.430 41.223 40.800 -0.011 0.000 0.997 24 D HN 0.634 nan 8.370 nan 0.000 0.486 25 N N 0.232 118.931 118.700 -0.002 0.000 2.444 25 N HA 0.269 5.009 4.740 -0.000 0.000 0.262 25 N C 0.374 175.880 175.510 -0.007 0.000 0.974 25 N CA -0.254 52.795 53.050 -0.001 0.000 0.933 25 N CB 1.634 40.133 38.487 0.020 0.000 1.137 25 N HN -0.151 nan 8.380 nan 0.000 0.498 26 A N 3.285 126.087 122.820 -0.029 0.000 1.933 26 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 26 A C 1.459 179.017 177.584 -0.043 0.000 1.175 26 A CA 1.389 53.398 52.037 -0.046 0.000 0.628 26 A CB -0.338 18.625 19.000 -0.061 0.000 0.814 26 A HN 0.755 nan 8.150 nan 0.000 0.444 27 D N 0.321 120.704 120.400 -0.030 0.000 2.271 27 D HA -0.140 4.500 4.640 -0.000 0.000 0.207 27 D C 0.865 177.144 176.300 -0.035 0.000 0.983 27 D CA 1.227 55.207 54.000 -0.033 0.000 0.878 27 D CB -0.330 40.462 40.800 -0.013 0.000 0.920 27 D HN 0.391 nan 8.370 nan 0.000 0.479 28 D N 0.207 120.610 120.400 0.004 0.000 2.310 28 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 28 D C 1.968 178.199 176.300 -0.115 0.000 0.965 28 D CA -0.017 54.000 54.000 0.027 0.000 0.879 28 D CB -0.106 40.813 40.800 0.199 0.000 0.921 28 D HN 0.206 nan 8.370 nan 0.000 0.510 29 I N 0.733 121.235 120.570 -0.113 0.000 2.423 29 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 29 I C 1.962 177.924 176.117 -0.257 0.000 1.151 29 I CA 0.881 62.079 61.300 -0.169 0.000 1.421 29 I CB -0.074 37.839 38.000 -0.146 0.000 1.079 29 I HN -0.017 nan 8.210 nan 0.000 0.431 30 L N 1.278 122.351 121.223 -0.251 0.000 1.988 30 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 30 L C -0.161 176.493 176.870 -0.360 0.000 1.071 30 L CA 1.320 55.997 54.840 -0.271 0.000 0.744 30 L CB -2.399 39.543 42.059 -0.195 0.000 0.893 30 L HN 0.205 nan 8.230 nan 0.000 0.433 31 P HA -0.169 nan 4.420 nan 0.000 0.219 31 P C 1.833 178.592 177.300 -0.903 0.000 1.150 31 P CA 1.136 63.756 63.100 -0.800 0.000 0.814 31 P CB 0.069 31.074 31.700 -1.159 0.000 0.787 32 L N 0.531 121.266 121.223 -0.815 0.000 2.005 32 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 32 L C 2.535 179.269 176.870 -0.227 0.000 1.072 32 L CA 2.127 56.704 54.840 -0.438 0.000 0.744 32 L CB -1.647 40.294 42.059 -0.197 0.000 0.895 32 L HN -0.098 nan 8.230 nan 0.000 0.433 33 A N -0.880 121.782 122.820 -0.263 0.000 1.933 33 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 33 A C 1.995 179.519 177.584 -0.101 0.000 1.175 33 A CA 1.808 53.704 52.037 -0.236 0.000 0.628 33 A CB -0.852 17.758 19.000 -0.650 0.000 0.814 33 A HN 0.544 nan 8.150 nan 0.000 0.444 34 D N -0.279 120.017 120.400 -0.174 0.000 2.104 34 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 34 D C 2.066 178.333 176.300 -0.054 0.000 0.994 34 D CA 2.007 55.944 54.000 -0.104 0.000 0.830 34 D CB -0.740 39.961 40.800 -0.165 0.000 0.959 34 D HN 0.427 nan 8.370 nan 0.000 0.452 35 T N 1.187 115.685 114.554 -0.094 0.000 2.720 35 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 35 T C 2.275 177.003 174.700 0.047 0.000 1.037 35 T CA 0.633 62.730 62.100 -0.005 0.000 1.144 35 T CB -0.296 68.593 68.868 0.035 0.000 0.864 35 T HN 0.118 nan 8.240 nan 0.000 0.444 36 L N 0.677 121.946 121.223 0.077 0.000 2.027 36 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 36 L C 3.094 180.029 176.870 0.107 0.000 1.074 36 L CA 1.257 56.170 54.840 0.121 0.000 0.745 36 L CB -0.712 41.482 42.059 0.224 0.000 0.898 36 L HN 0.242 nan 8.230 nan 0.000 0.433 37 A N 0.005 122.919 122.820 0.157 0.000 1.883 37 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 37 A C 2.327 179.944 177.584 0.054 0.000 1.186 37 A CA 1.967 54.080 52.037 0.126 0.000 0.624 37 A CB -0.452 18.664 19.000 0.194 0.000 0.822 37 A HN 0.283 nan 8.150 nan 0.000 0.444 38 K N -0.186 120.240 120.400 0.044 0.000 2.063 38 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 38 K C 1.029 177.640 176.600 0.018 0.000 1.048 38 K CA 1.526 57.828 56.287 0.025 0.000 0.928 38 K CB -0.139 32.374 32.500 0.021 0.000 0.713 38 K HN 0.479 nan 8.250 nan 0.000 0.442 39 N N -0.571 118.141 118.700 0.019 0.000 2.314 39 N HA 0.021 4.761 4.740 -0.000 0.000 0.200 39 N C 0.386 175.887 175.510 -0.015 0.000 1.135 39 N CA 0.897 53.949 53.050 0.004 0.000 0.835 39 N CB 1.361 39.852 38.487 0.006 0.000 0.989 39 N HN 0.382 nan 8.380 nan 0.000 0.478 40 G N 0.722 109.513 108.800 -0.014 0.000 2.144 40 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 40 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 40 G C -0.157 174.710 174.900 -0.055 0.000 0.988 40 G CA -0.469 44.611 45.100 -0.034 0.000 0.659 40 G HN 0.291 nan 8.290 nan 0.000 0.522 41 L N 1.970 123.165 121.223 -0.046 0.000 2.462 41 L HA 0.403 4.743 4.340 -0.000 0.000 0.255 41 L C 0.292 177.093 176.870 -0.115 0.000 1.076 41 L CA -0.368 54.428 54.840 -0.072 0.000 0.920 41 L CB 1.583 43.615 42.059 -0.046 0.000 1.214 41 L HN 0.097 nan 8.230 nan 0.000 0.472 42 S N 1.892 117.428 115.700 -0.273 0.000 3.812 42 S HA 0.291 4.761 4.470 -0.000 0.000 0.195 42 S C -0.222 173.727 174.600 -1.085 0.000 1.460 42 S CA -0.120 57.629 58.200 -0.751 0.000 1.052 42 S CB 0.308 63.187 63.200 -0.535 0.000 1.385 42 S HN 0.354 nan 8.310 nan 0.000 0.490 43 V N 0.942 120.458 119.914 -0.664 0.000 3.048 43 V HA 0.915 5.035 4.120 -0.000 0.000 0.303 43 V C -1.609 174.546 176.094 0.101 0.000 1.214 43 V CA -0.487 61.634 62.300 -0.298 0.000 0.984 43 V CB 2.028 33.779 31.823 -0.119 0.000 1.054 43 V HN 0.464 nan 8.190 nan 0.000 0.430 44 A N 4.183 127.139 122.820 0.227 0.000 2.547 44 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 44 A C -1.115 176.517 177.584 0.081 0.000 1.056 44 A CA -0.454 51.702 52.037 0.198 0.000 0.688 44 A CB 1.899 21.056 19.000 0.261 0.000 1.282 44 A HN 0.987 nan 8.150 nan 0.000 0.400 45 E N 2.553 122.765 120.200 0.020 0.000 2.101 45 E HA 0.513 4.863 4.350 -0.000 0.000 0.260 45 E C -1.308 175.272 176.600 -0.033 0.000 0.897 45 E CA -0.354 56.011 56.400 -0.057 0.000 0.744 45 E CB 0.495 30.154 29.700 -0.069 0.000 1.140 45 E HN 0.565 nan 8.360 nan 0.000 0.419 46 I N 3.986 124.547 120.570 -0.016 0.000 2.312 46 I HA 0.074 4.244 4.170 -0.000 0.000 0.291 46 I C 0.706 176.851 176.117 0.047 0.000 1.031 46 I CA -0.231 61.070 61.300 0.002 0.000 1.293 46 I CB 1.470 39.468 38.000 -0.003 0.000 1.403 46 I HN 0.413 nan 8.210 nan 0.000 0.484 47 T N 5.495 120.062 114.554 0.021 0.000 2.884 47 T HA 0.176 4.526 4.350 -0.000 0.000 0.298 47 T C 0.779 175.550 174.700 0.117 0.000 0.998 47 T CA -0.094 62.048 62.100 0.070 0.000 1.124 47 T CB 0.310 69.181 68.868 0.005 0.000 0.931 47 T HN 0.332 nan 8.240 nan 0.000 0.531 48 F N 3.348 123.259 119.950 -0.065 0.000 2.771 48 F HA 0.197 4.724 4.527 -0.000 0.000 0.299 48 F C 2.280 178.055 175.800 -0.042 0.000 1.177 48 F CA 0.124 58.095 58.000 -0.048 0.000 1.450 48 F CB -0.352 38.622 39.000 -0.044 0.000 1.114 48 F HN 0.596 nan 8.300 nan 0.000 0.587 49 R N -0.672 119.875 120.500 0.079 0.000 2.189 49 R HA -0.019 4.321 4.340 -0.000 0.000 0.223 49 R C 0.661 176.955 176.300 -0.010 0.000 1.092 49 R CA 0.651 56.767 56.100 0.027 0.000 0.989 49 R CB -0.319 29.986 30.300 0.009 0.000 0.876 49 R HN 0.091 nan 8.270 nan 0.000 0.457 50 S N 0.619 116.292 115.700 -0.045 0.000 2.525 50 S HA 0.061 4.531 4.470 -0.000 0.000 0.278 50 S C 0.691 175.213 174.600 -0.129 0.000 1.234 50 S CA -0.539 57.615 58.200 -0.076 0.000 1.058 50 S CB 1.983 65.132 63.200 -0.084 0.000 0.983 50 S HN 0.121 nan 8.310 nan 0.000 0.495 51 E N 2.736 122.874 120.200 -0.104 0.000 2.347 51 E HA 0.016 4.366 4.350 -0.000 0.000 0.196 51 E C 1.527 178.033 176.600 -0.156 0.000 1.008 51 E CA 0.904 57.232 56.400 -0.120 0.000 0.852 51 E CB -0.145 29.514 29.700 -0.069 0.000 0.783 51 E HN 0.730 nan 8.360 nan 0.000 0.505 52 A N -0.019 122.715 122.820 -0.143 0.000 2.238 52 A HA 0.337 4.657 4.320 -0.000 0.000 0.208 52 A C 2.142 179.611 177.584 -0.193 0.000 1.177 52 A CA 0.869 52.824 52.037 -0.137 0.000 0.804 52 A CB -0.481 18.465 19.000 -0.090 0.000 0.823 52 A HN 0.336 nan 8.150 nan 0.000 0.482 53 A N 0.568 123.204 122.820 -0.306 0.000 1.869 53 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 53 A C 2.497 179.853 177.584 -0.380 0.000 1.203 53 A CA 2.388 54.170 52.037 -0.426 0.000 0.638 53 A CB -1.117 17.359 19.000 -0.874 0.000 0.831 53 A HN 1.100 nan 8.150 nan 0.000 0.450 54 A N -0.698 121.866 122.820 -0.427 0.000 1.898 54 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 54 A C 1.806 179.327 177.584 -0.104 0.000 1.181 54 A CA 1.804 53.721 52.037 -0.200 0.000 0.620 54 A CB -0.580 18.336 19.000 -0.141 0.000 0.819 54 A HN 0.491 nan 8.150 nan 0.000 0.442 55 D N 0.233 120.567 120.400 -0.111 0.000 2.117 55 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 55 D C 2.226 178.481 176.300 -0.074 0.000 0.987 55 D CA 1.515 55.470 54.000 -0.075 0.000 0.829 55 D CB -0.425 40.333 40.800 -0.071 0.000 0.961 55 D HN 0.415 nan 8.370 nan 0.000 0.460 56 A N 0.689 123.454 122.820 -0.093 0.000 1.933 56 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 56 A C 2.369 179.909 177.584 -0.074 0.000 1.175 56 A CA 0.871 52.856 52.037 -0.087 0.000 0.628 56 A CB -0.641 18.303 19.000 -0.093 0.000 0.814 56 A HN 0.200 nan 8.150 nan 0.000 0.444 57 I N -1.436 119.102 120.570 -0.053 0.000 2.252 57 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 57 I C 2.723 178.834 176.117 -0.010 0.000 1.102 57 I CA 1.355 62.648 61.300 -0.011 0.000 1.385 57 I CB -0.307 37.719 38.000 0.044 0.000 1.064 57 I HN 0.323 nan 8.210 nan 0.000 0.414 58 R N 1.068 121.558 120.500 -0.017 0.000 2.070 58 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 58 R C 2.403 178.685 176.300 -0.031 0.000 1.137 58 R CA 1.486 57.577 56.100 -0.015 0.000 0.945 58 R CB -0.246 30.043 30.300 -0.017 0.000 0.845 58 R HN 0.259 nan 8.270 nan 0.000 0.430 59 L N 0.490 121.684 121.223 -0.048 0.000 1.989 59 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 59 L C 2.463 179.284 176.870 -0.081 0.000 1.071 59 L CA 0.984 55.786 54.840 -0.062 0.000 0.749 59 L CB -0.504 41.512 42.059 -0.072 0.000 0.890 59 L HN 0.270 nan 8.230 nan 0.000 0.431 60 L N 0.031 121.191 121.223 -0.105 0.000 2.042 60 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 60 L C 2.682 179.496 176.870 -0.093 0.000 1.076 60 L CA 1.723 56.470 54.840 -0.156 0.000 0.749 60 L CB -0.583 41.346 42.059 -0.217 0.000 0.893 60 L HN 0.131 nan 8.230 nan 0.000 0.432 61 R N 0.079 120.561 120.500 -0.031 0.000 2.096 61 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 61 R C 2.078 178.380 176.300 0.004 0.000 1.127 61 R CA 1.689 57.799 56.100 0.016 0.000 0.968 61 R CB -0.856 29.465 30.300 0.036 0.000 0.861 61 R HN 0.482 nan 8.270 nan 0.000 0.440 62 A N 0.546 123.357 122.820 -0.016 0.000 1.873 62 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 62 A C 2.163 179.732 177.584 -0.024 0.000 1.186 62 A CA 1.580 53.607 52.037 -0.017 0.000 0.616 62 A CB -0.854 18.132 19.000 -0.024 0.000 0.823 62 A HN 0.566 nan 8.150 nan 0.000 0.442 63 N N -0.203 118.469 118.700 -0.047 0.000 2.188 63 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 63 N C -0.034 175.453 175.510 -0.039 0.000 1.018 63 N CA 0.667 53.685 53.050 -0.054 0.000 0.858 63 N CB 0.060 38.493 38.487 -0.090 0.000 0.989 63 N HN 0.440 nan 8.380 nan 0.000 0.426 64 R N 0.235 120.715 120.500 -0.032 0.000 2.607 64 R HA 0.272 4.612 4.340 -0.000 0.000 0.278 64 R C -2.161 174.194 176.300 0.091 0.000 1.637 64 R CA -1.416 54.702 56.100 0.032 0.000 1.325 64 R CB 1.766 32.082 30.300 0.026 0.000 1.211 64 R HN 0.086 nan 8.270 nan 0.000 0.565 65 P HA -0.146 nan 4.420 nan 0.000 0.226 65 P C 0.340 177.717 177.300 0.128 0.000 1.153 65 P CA 1.091 64.243 63.100 0.086 0.000 0.777 65 P CB 0.251 31.983 31.700 0.053 0.000 0.794 66 D N -2.488 118.005 120.400 0.155 0.000 2.369 66 D HA 0.003 4.643 4.640 -0.000 0.000 0.211 66 D C 0.219 176.639 176.300 0.199 0.000 1.077 66 D CA -0.514 53.585 54.000 0.166 0.000 0.842 66 D CB -0.543 40.330 40.800 0.121 0.000 0.947 66 D HN 0.079 nan 8.370 nan 0.000 0.509 67 F N 1.432 121.421 119.950 0.065 0.000 2.471 67 F HA 0.219 4.745 4.527 -0.000 0.000 0.353 67 F C 0.264 176.113 175.800 0.082 0.000 1.113 67 F CA -0.766 57.267 58.000 0.055 0.000 1.262 67 F CB 0.851 39.872 39.000 0.034 0.000 1.146 67 F HN -0.161 nan 8.300 nan 0.000 0.578 68 L N 7.085 128.270 121.223 -0.064 0.000 2.278 68 L HA 0.431 4.771 4.340 -0.000 0.000 0.287 68 L C -0.900 176.097 176.870 0.213 0.000 1.072 68 L CA 0.087 54.973 54.840 0.077 0.000 0.819 68 L CB -0.112 41.925 42.059 -0.037 0.000 1.176 68 L HN 0.370 nan 8.230 nan 0.000 0.435 69 I N 5.442 126.166 120.570 0.258 0.000 2.436 69 I HA 0.644 4.814 4.170 -0.000 0.000 0.289 69 I C -0.167 175.953 176.117 0.005 0.000 1.010 69 I CA -0.680 60.730 61.300 0.184 0.000 1.098 69 I CB 1.749 39.860 38.000 0.185 0.000 1.266 69 I HN 0.735 nan 8.210 nan 0.000 0.434 70 A N 4.665 127.348 122.820 -0.228 0.000 2.337 70 A HA 0.884 5.204 4.320 -0.000 0.000 0.329 70 A C -0.310 177.081 177.584 -0.321 0.000 1.146 70 A CA -0.626 50.988 52.037 -0.706 0.000 0.800 70 A CB 1.396 19.668 19.000 -1.214 0.000 1.220 70 A HN 0.802 nan 8.150 nan 0.000 0.472 71 A N 1.765 124.413 122.820 -0.287 0.000 2.252 71 A HA 0.662 4.982 4.320 -0.000 0.000 0.309 71 A C 0.593 178.061 177.584 -0.195 0.000 1.285 71 A CA 0.222 52.209 52.037 -0.084 0.000 0.900 71 A CB 0.039 19.005 19.000 -0.056 0.000 1.157 71 A HN 1.544 nan 8.150 nan 0.000 0.536 72 G N 0.331 109.086 108.800 -0.075 0.000 2.521 72 G HA2 0.497 4.457 3.960 -0.000 0.000 0.323 72 G HA3 0.497 4.457 3.960 -0.000 0.000 0.323 72 G C 0.287 175.130 174.900 -0.095 0.000 1.211 72 G CA 0.122 45.147 45.100 -0.125 0.000 0.979 72 G HN 1.324 nan 8.290 nan 0.000 0.490 73 T N -1.537 112.931 114.554 -0.143 0.000 3.852 73 T HA -0.212 4.138 4.350 -0.000 0.000 0.361 73 T C 0.371 174.983 174.700 -0.148 0.000 0.759 73 T CA 0.646 62.669 62.100 -0.129 0.000 1.899 73 T CB -1.698 67.133 68.868 -0.060 0.000 1.822 73 T HN 0.605 nan 8.240 nan 0.000 0.778 74 V N 1.795 121.565 119.914 -0.240 0.000 2.405 74 V HA 0.230 4.350 4.120 -0.000 0.000 0.264 74 V C 1.373 177.355 176.094 -0.187 0.000 1.048 74 V CA 0.034 62.142 62.300 -0.320 0.000 0.966 74 V CB 0.949 32.525 31.823 -0.411 0.000 1.015 74 V HN 0.557 nan 8.190 nan 0.000 0.477 75 L N 3.790 124.932 121.223 -0.135 0.000 2.672 75 L HA 0.211 4.551 4.340 -0.000 0.000 0.236 75 L C 1.084 177.918 176.870 -0.060 0.000 1.092 75 L CA 0.358 55.150 54.840 -0.079 0.000 0.887 75 L CB 0.666 42.698 42.059 -0.046 0.000 1.168 75 L HN 0.782 nan 8.230 nan 0.000 0.502 76 T N -4.527 109.989 114.554 -0.063 0.000 2.924 76 T HA 0.608 4.958 4.350 -0.000 0.000 0.291 76 T C 0.937 175.616 174.700 -0.035 0.000 1.045 76 T CA -0.064 62.016 62.100 -0.034 0.000 1.015 76 T CB 2.608 71.470 68.868 -0.009 0.000 1.103 76 T HN -0.026 nan 8.240 nan 0.000 0.496 77 A N 0.752 123.564 122.820 -0.013 0.000 1.933 77 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 77 A C 2.192 179.781 177.584 0.007 0.000 1.175 77 A CA 1.268 53.304 52.037 -0.001 0.000 0.628 77 A CB -0.878 18.126 19.000 0.006 0.000 0.814 77 A HN 0.903 nan 8.150 nan 0.000 0.444 78 E N 0.008 120.216 120.200 0.013 0.000 2.118 78 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 78 E C 2.164 178.789 176.600 0.041 0.000 0.992 78 E CA 1.536 57.954 56.400 0.030 0.000 0.804 78 E CB -0.344 29.380 29.700 0.039 0.000 0.741 78 E HN 0.807 nan 8.360 nan 0.000 0.458 79 Q N 0.224 120.029 119.800 0.008 0.000 2.119 79 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 79 Q C 2.431 178.368 176.000 -0.106 0.000 0.972 79 Q CA 0.964 56.735 55.803 -0.054 0.000 0.847 79 Q CB -0.007 28.580 28.738 -0.252 0.000 0.903 79 Q HN 0.084 nan 8.270 nan 0.000 0.433 80 V N 0.437 120.315 119.914 -0.060 0.000 2.233 80 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 80 V C 2.270 178.437 176.094 0.122 0.000 1.050 80 V CA 1.774 64.101 62.300 0.046 0.000 1.010 80 V CB -0.644 31.218 31.823 0.065 0.000 0.637 80 V HN 0.197 nan 8.190 nan 0.000 0.444 81 V N -0.333 119.620 119.914 0.064 0.000 2.332 81 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 81 V C 2.368 178.486 176.094 0.041 0.000 1.055 81 V CA 2.211 64.533 62.300 0.036 0.000 1.038 81 V CB -0.702 31.135 31.823 0.022 0.000 0.651 81 V HN 0.512 nan 8.190 nan 0.000 0.450 82 L N 0.714 121.987 121.223 0.083 0.000 2.141 82 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 82 L C 2.404 179.375 176.870 0.168 0.000 1.094 82 L CA 2.134 57.047 54.840 0.122 0.000 0.763 82 L CB -0.919 41.248 42.059 0.179 0.000 0.908 82 L HN 0.214 nan 8.230 nan 0.000 0.437 83 A N -0.773 122.171 122.820 0.206 0.000 1.930 83 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 83 A C 2.438 180.145 177.584 0.205 0.000 1.175 83 A CA 1.819 54.020 52.037 0.273 0.000 0.627 83 A CB -0.497 18.618 19.000 0.190 0.000 0.815 83 A HN 0.467 nan 8.150 nan 0.000 0.443 84 K N 0.264 120.675 120.400 0.018 0.000 2.001 84 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 84 K C 2.320 178.806 176.600 -0.190 0.000 1.048 84 K CA 1.720 57.765 56.287 -0.404 0.000 0.932 84 K CB -0.186 31.913 32.500 -0.668 0.000 0.715 84 K HN 0.607 nan 8.250 nan 0.000 0.437 85 S N -0.414 115.233 115.700 -0.088 0.000 2.447 85 S HA -0.037 4.433 4.470 -0.000 0.000 0.233 85 S C 1.893 176.486 174.600 -0.011 0.000 1.006 85 S CA 1.246 59.416 58.200 -0.049 0.000 0.957 85 S CB 0.056 63.239 63.200 -0.028 0.000 0.773 85 S HN 0.141 nan 8.310 nan 0.000 0.507 86 S N 0.830 116.546 115.700 0.027 0.000 2.428 86 S HA 0.341 4.811 4.470 -0.000 0.000 0.230 86 S C 1.475 176.101 174.600 0.042 0.000 1.014 86 S CA 0.786 59.013 58.200 0.045 0.000 0.957 86 S CB -0.286 62.968 63.200 0.089 0.000 0.784 86 S HN 1.128 nan 8.310 nan 0.000 0.499 87 G N 0.623 109.450 108.800 0.046 0.000 2.148 87 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.157 87 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.157 87 G C 0.026 174.998 174.900 0.120 0.000 1.012 87 G CA -0.228 44.906 45.100 0.057 0.000 0.677 87 G HN 0.733 nan 8.290 nan 0.000 0.506 88 A N -0.045 122.883 122.820 0.179 0.000 2.386 88 A HA 0.597 4.917 4.320 -0.000 0.000 0.248 88 A C 1.157 178.949 177.584 0.347 0.000 1.082 88 A CA 0.637 52.816 52.037 0.237 0.000 0.789 88 A CB 0.411 19.566 19.000 0.259 0.000 1.025 88 A HN 0.168 nan 8.150 nan 0.000 0.490 89 D N -0.292 120.314 120.400 0.343 0.000 2.213 89 D HA 0.140 4.780 4.640 -0.000 0.000 0.205 89 D C 0.073 176.713 176.300 0.567 0.000 0.961 89 D CA 1.577 55.851 54.000 0.457 0.000 0.853 89 D CB 0.041 41.123 40.800 0.470 0.000 0.967 89 D HN 0.559 nan 8.370 nan 0.000 0.496 90 F N -1.393 118.618 119.950 0.101 0.000 2.745 90 F HA 0.575 5.102 4.527 -0.000 0.000 0.316 90 F C -1.265 174.325 175.800 -0.349 0.000 1.155 90 F CA -1.442 56.453 58.000 -0.175 0.000 0.937 90 F CB 0.935 39.872 39.000 -0.104 0.000 1.361 90 F HN -0.411 nan 8.300 nan 0.000 0.472 91 V N 1.815 121.487 119.914 -0.403 0.000 2.628 91 V HA 0.753 4.873 4.120 -0.000 0.000 0.306 91 V C -0.774 175.177 176.094 -0.238 0.000 1.045 91 V CA -0.847 61.187 62.300 -0.444 0.000 0.905 91 V CB 1.745 33.255 31.823 -0.522 0.000 0.997 91 V HN 0.755 nan 8.190 nan 0.000 0.436 92 V N 3.202 122.957 119.914 -0.264 0.000 2.604 92 V HA 0.761 4.881 4.120 -0.000 0.000 0.305 92 V C 0.040 176.030 176.094 -0.173 0.000 1.043 92 V CA -0.400 61.804 62.300 -0.159 0.000 0.888 92 V CB 2.197 33.923 31.823 -0.161 0.000 0.995 92 V HN 1.051 nan 8.190 nan 0.000 0.429 93 T N 1.674 116.145 114.554 -0.139 0.000 2.906 93 T HA 0.565 4.915 4.350 -0.000 0.000 0.295 93 T C -2.172 172.425 174.700 -0.170 0.000 1.061 93 T CA -1.922 60.087 62.100 -0.151 0.000 1.000 93 T CB 2.626 71.426 68.868 -0.115 0.000 1.103 93 T HN 0.401 nan 8.240 nan 0.000 0.486 94 P HA 0.215 nan 4.420 nan 0.000 0.221 94 P C 0.830 178.117 177.300 -0.021 0.000 1.155 94 P CA 0.696 63.614 63.100 -0.303 0.000 0.812 94 P CB -0.018 31.454 31.700 -0.380 0.000 0.801 95 G N -0.665 108.128 108.800 -0.011 0.000 3.251 95 G HA2 0.604 4.564 3.960 -0.000 0.000 0.248 95 G HA3 0.604 4.564 3.960 -0.000 0.000 0.248 95 G C -1.842 173.056 174.900 -0.002 0.000 1.320 95 G CA -0.570 44.547 45.100 0.028 0.000 0.982 95 G HN 0.161 nan 8.290 nan 0.000 0.575 96 L N 1.280 122.505 121.223 0.003 0.000 2.345 96 L HA 0.477 4.817 4.340 -0.000 0.000 0.274 96 L C -1.060 175.805 176.870 -0.008 0.000 0.999 96 L CA -0.907 53.929 54.840 -0.007 0.000 0.849 96 L CB 1.432 43.490 42.059 -0.002 0.000 1.220 96 L HN 0.444 nan 8.230 nan 0.000 0.422 97 N N 5.790 124.480 118.700 -0.016 0.000 2.424 97 N HA 0.392 5.132 4.740 -0.000 0.000 0.271 97 N C -2.221 173.282 175.510 -0.013 0.000 0.985 97 N CA -2.073 50.969 53.050 -0.013 0.000 0.921 97 N CB 2.256 40.732 38.487 -0.018 0.000 1.149 97 N HN 0.280 nan 8.380 nan 0.000 0.492 98 P HA -0.083 nan 4.420 nan 0.000 0.220 98 P C 1.051 178.349 177.300 -0.004 0.000 1.148 98 P CA 1.106 64.203 63.100 -0.005 0.000 0.803 98 P CB 0.421 32.120 31.700 -0.002 0.000 0.782 99 K N -0.237 120.160 120.400 -0.005 0.000 2.155 99 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 99 K C 1.723 178.320 176.600 -0.004 0.000 1.052 99 K CA 1.044 57.329 56.287 -0.002 0.000 0.948 99 K CB -0.221 32.277 32.500 -0.002 0.000 0.728 99 K HN -0.024 nan 8.250 nan 0.000 0.448 100 I N 1.048 121.610 120.570 -0.013 0.000 2.333 100 I HA -0.166 4.004 4.170 -0.000 0.000 0.246 100 I C 2.285 178.390 176.117 -0.020 0.000 1.106 100 I CA 0.737 62.024 61.300 -0.021 0.000 1.411 100 I CB -0.729 37.247 38.000 -0.041 0.000 1.082 100 I HN -0.015 nan 8.210 nan 0.000 0.420 101 V N 1.347 121.249 119.914 -0.020 0.000 2.295 101 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 101 V C 2.617 178.711 176.094 -0.001 0.000 1.049 101 V CA 1.921 64.210 62.300 -0.017 0.000 1.024 101 V CB -0.746 31.068 31.823 -0.016 0.000 0.648 101 V HN 0.297 nan 8.190 nan 0.000 0.447 102 K N 0.405 120.807 120.400 0.004 0.000 2.032 102 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 102 K C 1.939 178.553 176.600 0.022 0.000 1.048 102 K CA 1.732 58.026 56.287 0.012 0.000 0.927 102 K CB -0.785 31.721 32.500 0.009 0.000 0.712 102 K HN 0.307 nan 8.250 nan 0.000 0.441 103 L N 0.508 121.745 121.223 0.023 0.000 2.042 103 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 103 L C 2.005 178.917 176.870 0.070 0.000 1.076 103 L CA 1.849 56.713 54.840 0.039 0.000 0.749 103 L CB -0.898 41.181 42.059 0.033 0.000 0.893 103 L HN 0.361 nan 8.230 nan 0.000 0.432 104 C N -0.584 118.758 119.300 0.069 0.000 2.429 104 C HA -0.179 4.281 4.460 -0.000 0.000 0.277 104 C C 2.685 177.747 174.990 0.119 0.000 1.262 104 C CA 1.056 60.146 59.018 0.120 0.000 1.733 104 C CB -1.037 26.704 27.740 0.002 0.000 2.010 104 C HN 0.628 nan 8.230 nan 0.000 0.483 105 Q N 0.264 120.103 119.800 0.065 0.000 2.167 105 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 105 Q C 1.365 177.400 176.000 0.058 0.000 0.970 105 Q CA 1.212 57.049 55.803 0.057 0.000 0.855 105 Q CB -0.205 28.552 28.738 0.033 0.000 0.911 105 Q HN 0.636 nan 8.270 nan 0.000 0.438 106 D N 0.054 120.486 120.400 0.053 0.000 2.347 106 D HA 0.007 4.646 4.640 -0.000 0.000 0.215 106 D C 0.960 177.288 176.300 0.046 0.000 0.976 106 D CA 0.698 54.723 54.000 0.041 0.000 0.884 106 D CB 0.358 41.176 40.800 0.031 0.000 0.915 106 D HN 0.216 nan 8.370 nan 0.000 0.526 107 L N -0.035 121.232 121.223 0.073 0.000 2.769 107 L HA 0.155 4.495 4.340 -0.000 0.000 0.240 107 L C 0.157 177.078 176.870 0.085 0.000 1.163 107 L CA -0.290 54.589 54.840 0.064 0.000 0.962 107 L CB -0.140 41.961 42.059 0.071 0.000 1.258 107 L HN -0.139 nan 8.230 nan 0.000 0.513 108 N N 1.177 119.936 118.700 0.099 0.000 2.714 108 N HA -0.284 4.456 4.740 -0.000 0.000 0.252 108 N C -0.888 174.743 175.510 0.201 0.000 1.014 108 N CA 0.437 53.552 53.050 0.108 0.000 0.735 108 N CB -0.838 37.685 38.487 0.060 0.000 0.924 108 N HN 0.176 nan 8.380 nan 0.000 0.540 109 F N 0.601 120.570 119.950 0.031 0.000 2.496 109 F HA 0.529 5.056 4.527 -0.000 0.000 0.341 109 F C -2.239 173.598 175.800 0.063 0.000 1.134 109 F CA -2.706 55.324 58.000 0.049 0.000 0.968 109 F CB 1.239 40.260 39.000 0.035 0.000 1.205 109 F HN -0.064 nan 8.300 nan 0.000 0.436 110 P HA 0.204 nan 4.420 nan 0.000 0.264 110 P C -0.700 176.553 177.300 -0.078 0.000 1.183 110 P CA 0.460 63.585 63.100 0.042 0.000 0.763 110 P CB 0.736 32.484 31.700 0.080 0.000 0.807 111 I N 2.260 122.800 120.570 -0.049 0.000 2.569 111 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 111 I C -0.787 175.331 176.117 0.002 0.000 1.088 111 I CA -0.534 60.732 61.300 -0.057 0.000 1.047 111 I CB 2.031 39.965 38.000 -0.111 0.000 1.237 111 I HN 0.264 nan 8.210 nan 0.000 0.421 112 T N 5.320 119.908 114.554 0.057 0.000 3.042 112 T HA 0.549 4.899 4.350 -0.000 0.000 0.356 112 T C -2.598 172.114 174.700 0.019 0.000 1.233 112 T CA -1.839 60.288 62.100 0.046 0.000 1.038 112 T CB 0.606 69.531 68.868 0.096 0.000 1.089 112 T HN 0.328 nan 8.240 nan 0.000 0.531 113 P HA 0.414 nan 4.420 nan 0.000 0.276 113 P C 0.373 177.680 177.300 0.012 0.000 1.252 113 P CA -0.061 63.031 63.100 -0.013 0.000 0.802 113 P CB 0.877 32.567 31.700 -0.018 0.000 1.035 114 G N -0.179 108.628 108.800 0.012 0.000 2.367 114 G HA2 0.580 4.540 3.960 -0.000 0.000 0.314 114 G HA3 0.580 4.540 3.960 -0.000 0.000 0.314 114 G C -0.434 174.507 174.900 0.068 0.000 1.130 114 G CA -0.562 44.572 45.100 0.057 0.000 0.864 114 G HN 0.514 nan 8.290 nan 0.000 0.486 115 V N -0.346 119.627 119.914 0.098 0.000 3.160 115 V HA 0.774 4.894 4.120 -0.000 0.000 0.310 115 V C -0.129 176.025 176.094 0.099 0.000 1.181 115 V CA -0.709 61.644 62.300 0.089 0.000 1.047 115 V CB 2.353 34.228 31.823 0.086 0.000 1.068 115 V HN 0.799 nan 8.190 nan 0.000 0.441 116 N N -0.154 118.596 118.700 0.084 0.000 1.938 116 N HA 0.147 4.887 4.740 -0.000 0.000 0.225 116 N C -0.525 175.094 175.510 0.182 0.000 1.400 116 N CA 0.407 53.506 53.050 0.082 0.000 0.772 116 N CB -0.132 38.241 38.487 -0.190 0.000 1.124 116 N HN 1.054 nan 8.380 nan 0.000 0.513 117 N N -1.022 117.761 118.700 0.138 0.000 2.732 117 N HA 0.622 5.362 4.740 -0.000 0.000 0.259 117 N C -3.239 172.331 175.510 0.101 0.000 1.402 117 N CA -1.205 51.919 53.050 0.124 0.000 0.829 117 N CB 1.132 39.667 38.487 0.080 0.000 1.495 117 N HN -0.282 nan 8.380 nan 0.000 0.511 121 I N 1.307 121.811 120.570 -0.110 0.000 2.226 121 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 121 I C 2.394 178.371 176.117 -0.233 0.000 1.100 121 I CA 1.638 62.794 61.300 -0.241 0.000 1.374 121 I CB -0.138 37.552 38.000 -0.517 0.000 1.057 121 I HN 0.371 nan 8.210 nan 0.000 0.413 122 E N 0.785 120.880 120.200 -0.174 0.000 2.085 122 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 122 E C 2.303 178.877 176.600 -0.042 0.000 0.994 122 E CA 1.435 57.789 56.400 -0.076 0.000 0.801 122 E CB -0.267 29.436 29.700 0.006 0.000 0.743 122 E HN 0.557 nan 8.360 nan 0.000 0.453 123 I N 1.264 121.814 120.570 -0.033 0.000 2.226 123 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 123 I C 2.607 178.709 176.117 -0.025 0.000 1.100 123 I CA 1.038 62.326 61.300 -0.019 0.000 1.374 123 I CB -0.360 37.633 38.000 -0.011 0.000 1.057 123 I HN 0.010 nan 8.210 nan 0.000 0.413 124 A N 0.920 123.717 122.820 -0.039 0.000 1.908 124 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 124 A C 2.293 179.856 177.584 -0.034 0.000 1.181 124 A CA 1.525 53.540 52.037 -0.036 0.000 0.627 124 A CB -0.887 18.085 19.000 -0.046 0.000 0.818 124 A HN 0.399 nan 8.150 nan 0.000 0.445 125 L N -0.700 120.493 121.223 -0.049 0.000 2.141 125 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 125 L C 1.608 178.472 176.870 -0.010 0.000 1.094 125 L CA 0.630 55.452 54.840 -0.030 0.000 0.763 125 L CB -0.480 41.559 42.059 -0.032 0.000 0.908 125 L HN 0.467 nan 8.230 nan 0.000 0.437 129 I N 2.345 122.909 120.570 -0.009 0.000 2.354 129 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 129 I C 1.067 177.174 176.117 -0.017 0.000 0.989 129 I CA -0.480 60.812 61.300 -0.013 0.000 1.188 129 I CB 2.113 40.104 38.000 -0.015 0.000 1.342 129 I HN 0.158 nan 8.210 nan 0.000 0.457 130 S N 3.547 119.239 115.700 -0.014 0.000 2.666 130 S HA 0.419 4.888 4.470 -0.000 0.000 0.239 130 S C 0.289 174.882 174.600 -0.012 0.000 1.031 130 S CA -0.358 57.834 58.200 -0.013 0.000 1.015 130 S CB 0.711 63.907 63.200 -0.006 0.000 0.981 130 S HN 0.612 nan 8.310 nan 0.000 0.547 131 A N 1.887 124.699 122.820 -0.014 0.000 2.323 131 A HA 0.750 5.070 4.320 -0.000 0.000 0.305 131 A C -0.295 177.290 177.584 0.002 0.000 1.275 131 A CA -0.669 51.361 52.037 -0.011 0.000 0.804 131 A CB 1.013 19.994 19.000 -0.032 0.000 1.152 131 A HN 1.050 nan 8.150 nan 0.000 0.487 132 V N -0.274 119.654 119.914 0.024 0.000 2.914 132 V HA 0.643 4.763 4.120 -0.000 0.000 0.314 132 V C -0.441 175.706 176.094 0.089 0.000 1.084 132 V CA -1.312 61.016 62.300 0.047 0.000 0.963 132 V CB 1.818 33.669 31.823 0.048 0.000 1.025 132 V HN 0.618 nan 8.190 nan 0.000 0.432 133 K N 2.361 122.819 120.400 0.097 0.000 2.298 133 K HA 0.365 4.685 4.320 -0.000 0.000 0.280 133 K C -1.061 175.670 176.600 0.218 0.000 1.032 133 K CA 0.061 56.427 56.287 0.132 0.000 0.958 133 K CB 1.252 33.800 32.500 0.080 0.000 0.978 133 K HN 0.804 nan 8.250 nan 0.000 0.472 134 F N 4.987 124.994 119.950 0.095 0.000 2.388 134 F HA 0.396 4.923 4.527 -0.000 0.000 0.358 134 F C -1.226 174.679 175.800 0.175 0.000 1.122 134 F CA -1.128 56.938 58.000 0.109 0.000 1.056 134 F CB 0.360 39.413 39.000 0.089 0.000 1.155 134 F HN 0.405 nan 8.300 nan 0.000 0.461 135 F N 8.562 128.255 119.950 -0.428 0.000 2.596 135 F HA 0.635 5.162 4.527 0.000 0.000 0.311 135 F C -2.865 172.715 175.800 -0.366 0.000 1.116 135 F CA -2.359 55.434 58.000 -0.345 0.000 0.957 135 F CB 1.914 40.824 39.000 -0.151 0.000 1.250 135 F HN 0.262 nan 8.300 nan 0.000 0.444 136 P HA 0.344 nan 4.420 nan 0.000 0.293 136 P C -0.378 176.531 177.300 -0.653 0.000 1.300 136 P CA -0.136 62.180 63.100 -1.306 0.000 0.792 136 P CB 1.578 32.550 31.700 -1.213 0.000 0.925 137 A N 4.222 126.829 122.820 -0.354 0.000 1.841 137 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 137 A C 1.994 179.634 177.584 0.093 0.000 1.195 137 A CA 1.314 53.285 52.037 -0.111 0.000 0.611 137 A CB -0.946 18.145 19.000 0.151 0.000 0.835 137 A HN 0.471 nan 8.150 nan 0.000 0.443 138 E N -0.095 120.158 120.200 0.087 0.000 2.051 138 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 138 E C 2.319 178.940 176.600 0.036 0.000 0.991 138 E CA 1.309 57.783 56.400 0.123 0.000 0.799 138 E CB -0.652 29.114 29.700 0.110 0.000 0.748 138 E HN 0.540 nan 8.360 nan 0.000 0.449 139 A N 0.889 123.677 122.820 -0.053 0.000 2.070 139 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 139 A C 2.220 179.757 177.584 -0.078 0.000 1.159 139 A CA 1.356 53.348 52.037 -0.075 0.000 0.656 139 A CB -0.216 18.706 19.000 -0.130 0.000 0.800 139 A HN 0.113 nan 8.150 nan 0.000 0.453 140 S N -1.831 113.808 115.700 -0.102 0.000 2.593 140 S HA 0.380 4.850 4.470 -0.000 0.000 0.217 140 S C 1.297 175.950 174.600 0.089 0.000 0.966 140 S CA 0.731 58.897 58.200 -0.056 0.000 0.914 140 S CB 0.293 63.374 63.200 -0.198 0.000 0.776 140 S HN 1.433 nan 8.310 nan 0.000 0.523 141 G N 0.488 109.354 108.800 0.108 0.000 2.260 141 G HA2 0.143 4.103 3.960 -0.000 0.000 0.179 141 G HA3 0.143 4.103 3.960 -0.000 0.000 0.179 141 G C 0.619 175.614 174.900 0.159 0.000 1.002 141 G CA -0.135 45.040 45.100 0.125 0.000 0.677 141 G HN 1.042 nan 8.290 nan 0.000 0.486 142 G N -0.673 108.285 108.800 0.263 0.000 2.574 142 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.282 142 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.282 142 G C 1.289 176.262 174.900 0.122 0.000 1.257 142 G CA 1.434 46.701 45.100 0.279 0.000 0.956 142 G HN 1.255 nan 8.290 nan 0.000 0.560 143 V N 1.399 121.204 119.914 -0.182 0.000 2.282 143 V HA -0.125 3.995 4.120 -0.000 0.000 0.249 143 V C 2.144 178.154 176.094 -0.140 0.000 1.057 143 V CA 2.928 65.051 62.300 -0.296 0.000 1.032 143 V CB -0.772 30.803 31.823 -0.413 0.000 0.645 143 V HN 0.670 nan 8.190 nan 0.000 0.447 147 K N 1.896 122.228 120.400 -0.113 0.000 2.097 147 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 147 K C 2.012 178.581 176.600 -0.052 0.000 1.049 147 K CA 1.798 58.041 56.287 -0.073 0.000 0.933 147 K CB -0.103 32.358 32.500 -0.065 0.000 0.717 147 K HN 0.448 nan 8.250 nan 0.000 0.442 148 A N 0.872 123.667 122.820 -0.042 0.000 1.930 148 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 148 A C 2.012 179.589 177.584 -0.012 0.000 1.175 148 A CA 1.108 53.131 52.037 -0.023 0.000 0.627 148 A CB -0.492 18.504 19.000 -0.006 0.000 0.815 148 A HN 0.164 nan 8.150 nan 0.000 0.443 149 L N -0.654 120.571 121.223 0.004 0.000 2.141 149 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 149 L C 2.099 179.025 176.870 0.094 0.000 1.094 149 L CA 0.693 55.585 54.840 0.087 0.000 0.763 149 L CB -0.436 41.680 42.059 0.095 0.000 0.908 149 L HN 0.338 nan 8.230 nan 0.000 0.437 150 L N -0.543 120.693 121.223 0.021 0.000 2.551 150 L HA -0.017 4.323 4.340 -0.000 0.000 0.228 150 L C 2.479 179.340 176.870 -0.015 0.000 1.153 150 L CA 0.454 55.304 54.840 0.018 0.000 0.851 150 L CB -0.877 41.176 42.059 -0.010 0.000 0.959 150 L HN 0.257 nan 8.230 nan 0.000 0.451 151 G N 1.491 110.263 108.800 -0.047 0.000 2.484 151 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 151 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 151 G C -0.346 174.483 174.900 -0.118 0.000 1.219 151 G CA 0.682 45.738 45.100 -0.073 0.000 0.791 151 G HN 0.325 nan 8.290 nan 0.000 0.550 152 P HA 0.049 nan 4.420 nan 0.000 0.219 152 P C -0.088 177.018 177.300 -0.322 0.000 1.154 152 P CA 0.639 63.514 63.100 -0.375 0.000 0.826 152 P CB 0.071 31.338 31.700 -0.722 0.000 0.795 153 Y N 0.236 120.530 120.300 -0.009 0.000 2.880 153 Y HA 0.508 5.058 4.550 -0.000 0.000 0.386 153 Y C 1.752 177.645 175.900 -0.012 0.000 1.172 153 Y CA -0.981 57.115 58.100 -0.007 0.000 1.770 153 Y CB -0.944 37.514 38.460 -0.004 0.000 1.809 153 Y HN -0.043 nan 8.280 nan 0.000 0.472 154 A N -0.199 122.671 122.820 0.082 0.000 2.216 154 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 154 A C 1.779 179.389 177.584 0.044 0.000 1.160 154 A CA 0.998 53.061 52.037 0.043 0.000 0.725 154 A CB 0.012 19.018 19.000 0.011 0.000 0.784 154 A HN 0.420 nan 8.150 nan 0.000 0.472 155 Q N -0.715 119.121 119.800 0.060 0.000 2.319 155 Q HA 0.309 4.649 4.340 -0.000 0.000 0.209 155 Q C 0.304 176.325 176.000 0.034 0.000 0.884 155 Q CA -0.071 55.755 55.803 0.039 0.000 0.938 155 Q CB -0.036 28.723 28.738 0.035 0.000 1.098 155 Q HN 0.592 nan 8.270 nan 0.000 0.517 156 L N 2.128 123.379 121.223 0.047 0.000 2.506 156 L HA -0.070 4.269 4.340 -0.000 0.000 0.281 156 L C 0.295 177.173 176.870 0.014 0.000 1.228 156 L CA 0.689 55.543 54.840 0.024 0.000 0.850 156 L CB 0.338 42.411 42.059 0.022 0.000 1.110 156 L HN 0.035 nan 8.230 nan 0.000 0.496 157 Q N 4.131 123.935 119.800 0.007 0.000 2.348 157 Q HA 0.538 4.878 4.340 -0.000 0.000 0.265 157 Q C -0.810 175.199 176.000 0.016 0.000 0.998 157 Q CA -0.314 55.492 55.803 0.005 0.000 0.831 157 Q CB 2.174 30.908 28.738 -0.006 0.000 1.251 157 Q HN 0.484 nan 8.270 nan 0.000 0.456 161 T N 0.156 114.767 114.554 0.096 0.000 2.933 161 T HA 0.760 5.110 4.350 -0.000 0.000 0.305 161 T C -0.685 174.128 174.700 0.188 0.000 1.092 161 T CA 0.076 62.251 62.100 0.125 0.000 1.008 161 T CB 1.922 70.874 68.868 0.141 0.000 1.102 161 T HN 1.168 nan 8.240 nan 0.000 0.469 162 G N 0.554 109.443 108.800 0.149 0.000 3.199 162 G HA2 0.414 4.374 3.960 -0.000 0.000 0.680 162 G HA3 0.414 4.374 3.960 -0.000 0.000 0.680 162 G C 0.718 175.636 174.900 0.032 0.000 1.197 162 G CA 0.180 45.342 45.100 0.103 0.000 1.143 162 G HN 1.749 nan 8.290 nan 0.000 0.492 163 G N 0.329 109.166 108.800 0.061 0.000 2.179 163 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.260 163 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.260 163 G C 0.551 175.473 174.900 0.036 0.000 0.977 163 G CA 0.450 45.587 45.100 0.061 0.000 0.641 163 G HN 1.571 nan 8.290 nan 0.000 0.533 164 I N 1.611 122.191 120.570 0.016 0.000 2.556 164 I HA 0.548 4.718 4.170 -0.000 0.000 0.284 164 I C 1.148 177.188 176.117 -0.128 0.000 1.114 164 I CA 0.703 61.979 61.300 -0.039 0.000 1.418 164 I CB 0.324 38.344 38.000 0.034 0.000 1.394 164 I HN 0.311 nan 8.210 nan 0.000 0.552 165 G N 4.955 113.485 108.800 -0.451 0.000 2.827 165 G HA2 0.467 4.427 3.960 -0.000 0.000 0.296 165 G HA3 0.467 4.427 3.960 -0.000 0.000 0.296 165 G C 0.513 174.882 174.900 -0.884 0.000 1.362 165 G CA -0.661 43.812 45.100 -1.044 0.000 0.809 165 G HN 0.485 nan 8.290 nan 0.000 0.522 166 L N 0.597 121.281 121.223 -0.898 0.000 2.079 166 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 166 L C 2.777 179.573 176.870 -0.122 0.000 1.081 166 L CA 1.864 56.554 54.840 -0.250 0.000 0.752 166 L CB -0.356 41.644 42.059 -0.099 0.000 0.896 166 L HN 0.796 nan 8.230 nan 0.000 0.433 167 H N -0.423 118.552 119.070 -0.157 0.000 2.524 167 H HA -0.047 4.509 4.556 -0.000 0.000 0.282 167 H C 0.999 176.316 175.328 -0.019 0.000 1.016 167 H CA 1.400 57.405 56.048 -0.071 0.000 1.270 167 H CB -0.274 29.442 29.762 -0.076 0.000 1.394 167 H HN 0.550 nan 8.280 nan 0.000 0.568 168 N N 0.071 118.508 118.700 -0.438 0.000 2.118 168 N HA 0.031 4.770 4.740 -0.000 0.000 0.226 168 N C 1.477 177.019 175.510 0.054 0.000 1.305 168 N CA 0.034 52.990 53.050 -0.157 0.000 0.890 168 N CB -0.701 37.705 38.487 -0.136 0.000 1.118 168 N HN 0.311 nan 8.380 nan 0.000 0.511 169 I N 0.879 121.456 120.570 0.012 0.000 2.264 169 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 169 I C 1.937 178.143 176.117 0.149 0.000 1.111 169 I CA 1.314 62.697 61.300 0.138 0.000 1.382 169 I CB 0.167 38.269 38.000 0.170 0.000 1.060 169 I HN 0.078 nan 8.210 nan 0.000 0.418 170 R N 0.409 120.961 120.500 0.088 0.000 2.148 170 R HA -0.112 4.228 4.340 -0.000 0.000 0.223 170 R C 1.740 178.072 176.300 0.052 0.000 1.088 170 R CA 1.390 57.530 56.100 0.067 0.000 0.985 170 R CB -0.308 30.017 30.300 0.042 0.000 0.880 170 R HN 0.492 nan 8.270 nan 0.000 0.451 171 D N -0.238 120.180 120.400 0.030 0.000 2.178 171 D HA -0.150 4.490 4.640 -0.000 0.000 0.202 171 D C 1.490 177.744 176.300 -0.077 0.000 0.974 171 D CA 1.294 55.262 54.000 -0.053 0.000 0.841 171 D CB -0.034 40.688 40.800 -0.131 0.000 0.953 171 D HN 0.262 nan 8.370 nan 0.000 0.478 172 Y N 1.022 121.325 120.300 0.005 0.000 2.220 172 Y HA 0.008 4.558 4.550 -0.000 0.000 0.291 172 Y C 2.471 178.379 175.900 0.014 0.000 1.129 172 Y CA 0.555 58.664 58.100 0.015 0.000 1.161 172 Y CB -0.296 38.186 38.460 0.038 0.000 0.997 172 Y HN -0.115 nan 8.280 nan 0.000 0.522 173 L N -0.829 120.500 121.223 0.176 0.000 2.456 173 L HA -0.118 4.222 4.340 -0.000 0.000 0.224 173 L C 2.355 179.259 176.870 0.057 0.000 1.148 173 L CA 0.673 55.574 54.840 0.102 0.000 0.825 173 L CB -0.589 41.521 42.059 0.086 0.000 0.937 173 L HN 0.201 nan 8.230 nan 0.000 0.450 174 A N 0.099 122.943 122.820 0.040 0.000 2.119 174 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 174 A C 1.132 178.719 177.584 0.005 0.000 1.153 174 A CA 0.325 52.370 52.037 0.013 0.000 0.692 174 A CB -0.371 18.627 19.000 -0.004 0.000 0.799 174 A HN 0.298 nan 8.150 nan 0.000 0.458 175 I N 0.674 121.250 120.570 0.010 0.000 2.352 175 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 175 I C -1.502 174.622 176.117 0.012 0.000 1.036 175 I CA -1.920 59.381 61.300 0.001 0.000 1.336 175 I CB 1.446 39.441 38.000 -0.009 0.000 1.407 175 I HN 0.023 nan 8.210 nan 0.000 0.497 176 P HA -0.161 nan 4.420 nan 0.000 0.216 176 P C 0.766 178.070 177.300 0.007 0.000 1.150 176 P CA 1.477 64.579 63.100 0.005 0.000 0.843 176 P CB 0.052 31.752 31.700 -0.000 0.000 0.787 177 N N -1.001 117.702 118.700 0.006 0.000 2.512 177 N HA 0.005 4.745 4.740 -0.000 0.000 0.183 177 N C 0.480 176.000 175.510 0.015 0.000 1.073 177 N CA 0.339 53.393 53.050 0.007 0.000 0.911 177 N CB -0.549 37.940 38.487 0.003 0.000 0.964 177 N HN 0.209 nan 8.380 nan 0.000 0.447 178 I N 0.870 121.456 120.570 0.027 0.000 2.379 178 I HA -0.018 4.152 4.170 -0.000 0.000 0.290 178 I C 1.022 177.162 176.117 0.039 0.000 1.063 178 I CA -0.306 61.024 61.300 0.049 0.000 1.351 178 I CB 1.117 39.172 38.000 0.092 0.000 1.410 178 I HN -0.084 nan 8.210 nan 0.000 0.505 179 V N 6.557 126.489 119.914 0.030 0.000 2.302 179 V HA 0.069 4.188 4.120 -0.000 0.000 0.243 179 V C 0.864 176.970 176.094 0.020 0.000 1.036 179 V CA 1.509 63.817 62.300 0.013 0.000 1.020 179 V CB -0.422 31.398 31.823 -0.004 0.000 0.657 179 V HN 0.871 nan 8.190 nan 0.000 0.453 180 A N -2.291 120.550 122.820 0.035 0.000 2.601 180 A HA 0.638 4.957 4.320 -0.000 0.000 0.291 180 A C -1.447 176.170 177.584 0.056 0.000 1.075 180 A CA -0.390 51.672 52.037 0.042 0.000 0.671 180 A CB 1.213 20.233 19.000 0.033 0.000 1.277 180 A HN 0.197 nan 8.150 nan 0.000 0.417 181 C N -0.184 119.155 119.300 0.064 0.000 2.667 181 C HA 0.890 5.350 4.460 -0.000 0.000 0.323 181 C C 0.948 175.992 174.990 0.091 0.000 1.214 181 C CA -0.084 58.966 59.018 0.053 0.000 1.721 181 C CB 1.505 29.263 27.740 0.029 0.000 2.275 181 C HN 1.265 nan 8.230 nan 0.000 0.491 182 G N 0.160 109.011 108.800 0.086 0.000 2.389 182 G HA2 0.709 4.669 3.960 -0.000 0.000 0.328 182 G HA3 0.709 4.669 3.960 -0.000 0.000 0.328 182 G C -0.481 174.504 174.900 0.142 0.000 1.133 182 G CA -0.208 44.951 45.100 0.099 0.000 0.891 182 G HN 1.243 nan 8.290 nan 0.000 0.485 183 G N -1.025 107.842 108.800 0.113 0.000 2.720 183 G HA2 0.517 4.477 3.960 -0.000 0.000 0.295 183 G HA3 0.517 4.477 3.960 -0.000 0.000 0.295 183 G C 0.219 174.957 174.900 -0.271 0.000 1.437 183 G CA 0.435 45.617 45.100 0.137 0.000 0.886 183 G HN 1.238 nan 8.290 nan 0.000 0.509 184 S N -1.302 114.301 115.700 -0.161 0.000 2.632 184 S HA 0.040 4.510 4.470 -0.000 0.000 0.237 184 S C 1.587 175.996 174.600 -0.319 0.000 1.037 184 S CA 0.603 58.591 58.200 -0.355 0.000 1.009 184 S CB -0.445 62.681 63.200 -0.124 0.000 0.974 184 S HN 1.086 nan 8.310 nan 0.000 0.544 185 W N 3.293 124.478 121.300 -0.191 0.000 2.342 185 W HA -0.068 4.592 4.660 0.000 0.000 0.297 185 W C 1.424 177.941 176.519 -0.003 0.000 1.213 185 W CA 1.149 58.471 57.345 -0.037 0.000 1.251 185 W CB -1.055 28.454 29.460 0.082 0.000 1.136 185 W HN 0.297 nan 8.180 nan 0.000 0.526 186 F N 1.337 120.864 119.950 -0.704 0.000 2.748 186 F HA 0.205 4.732 4.527 -0.000 0.000 0.299 186 F C 1.084 176.774 175.800 -0.183 0.000 1.154 186 F CA 0.310 58.047 58.000 -0.439 0.000 1.446 186 F CB -1.248 37.405 39.000 -0.578 0.000 1.112 186 F HN -0.066 nan 8.300 nan 0.000 0.584 187 V N -2.646 117.018 119.914 -0.418 0.000 2.838 187 V HA 0.264 4.384 4.120 -0.000 0.000 0.363 187 V C 0.288 176.310 176.094 -0.120 0.000 1.324 187 V CA -0.754 61.428 62.300 -0.197 0.000 1.220 187 V CB -0.458 31.223 31.823 -0.236 0.000 1.328 187 V HN 0.175 nan 8.190 nan 0.000 0.595 188 E N 2.249 122.407 120.200 -0.070 0.000 2.568 188 E HA -0.105 4.245 4.350 -0.000 0.000 0.262 188 E C 1.215 177.804 176.600 -0.018 0.000 0.961 188 E CA 0.642 57.028 56.400 -0.022 0.000 0.945 188 E CB 1.188 30.904 29.700 0.027 0.000 0.924 188 E HN 0.722 nan 8.360 nan 0.000 0.467 189 K N 4.297 124.688 120.400 -0.015 0.000 2.063 189 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 189 K C 2.106 178.692 176.600 -0.024 0.000 1.048 189 K CA 2.272 58.550 56.287 -0.015 0.000 0.928 189 K CB -0.117 32.376 32.500 -0.012 0.000 0.713 189 K HN 0.399 nan 8.250 nan 0.000 0.442 190 K N 1.409 121.795 120.400 -0.023 0.000 2.103 190 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 190 K C 2.120 178.679 176.600 -0.069 0.000 1.048 190 K CA 1.800 58.065 56.287 -0.037 0.000 0.930 190 K CB -1.029 31.457 32.500 -0.023 0.000 0.716 190 K HN 0.311 nan 8.250 nan 0.000 0.444 191 L N -0.161 121.022 121.223 -0.067 0.000 2.093 191 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 191 L C 2.701 179.441 176.870 -0.218 0.000 1.085 191 L CA 1.185 55.952 54.840 -0.122 0.000 0.755 191 L CB -0.534 41.486 42.059 -0.065 0.000 0.904 191 L HN 0.285 nan 8.230 nan 0.000 0.435 192 I N -0.572 119.924 120.570 -0.123 0.000 2.315 192 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 192 I C 2.535 178.564 176.117 -0.147 0.000 1.117 192 I CA 1.127 62.362 61.300 -0.107 0.000 1.404 192 I CB -0.413 37.635 38.000 0.079 0.000 1.071 192 I HN 0.314 nan 8.210 nan 0.000 0.419 193 Q N 0.647 120.388 119.800 -0.099 0.000 2.226 193 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 193 Q C 1.975 177.899 176.000 -0.127 0.000 0.975 193 Q CA 1.848 57.602 55.803 -0.082 0.000 0.866 193 Q CB -0.094 28.610 28.738 -0.056 0.000 0.915 193 Q HN 0.603 nan 8.270 nan 0.000 0.440 194 S N -1.005 114.578 115.700 -0.195 0.000 2.557 194 S HA 0.124 4.594 4.470 -0.000 0.000 0.223 194 S C 0.047 174.425 174.600 -0.372 0.000 0.969 194 S CA -0.378 57.694 58.200 -0.214 0.000 0.927 194 S CB -0.080 63.017 63.200 -0.172 0.000 0.806 194 S HN 0.349 nan 8.310 nan 0.000 0.489 195 N N 2.102 120.436 118.700 -0.610 0.000 2.725 195 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 195 N C -0.785 173.925 175.510 -1.334 0.000 1.031 195 N CA 0.323 52.615 53.050 -1.263 0.000 0.720 195 N CB -1.086 37.061 38.487 -0.567 0.000 0.930 195 N HN 0.402 nan 8.380 nan 0.000 0.543 196 N N 0.289 118.434 118.700 -0.925 0.000 3.331 196 N HA 0.096 4.836 4.740 -0.000 0.000 0.303 196 N C 0.598 175.915 175.510 -0.322 0.000 1.326 196 N CA -0.327 52.431 53.050 -0.486 0.000 1.207 196 N CB -0.217 38.118 38.487 -0.254 0.000 1.477 196 N HN 0.361 nan 8.380 nan 0.000 0.541 197 W N 0.116 121.422 121.300 0.010 0.000 2.374 197 W HA -0.088 4.572 4.660 -0.000 0.000 0.288 197 W C 1.609 178.139 176.519 0.019 0.000 1.218 197 W CA -0.140 57.213 57.345 0.013 0.000 1.245 197 W CB 0.132 29.597 29.460 0.008 0.000 1.126 197 W HN 0.222 nan 8.180 nan 0.000 0.545 198 D N 0.607 121.110 120.400 0.172 0.000 2.117 198 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 198 D C 1.842 178.195 176.300 0.089 0.000 0.987 198 D CA 1.813 55.882 54.000 0.114 0.000 0.829 198 D CB -0.414 40.426 40.800 0.068 0.000 0.961 198 D HN 0.210 nan 8.370 nan 0.000 0.460 199 E N 0.887 121.123 120.200 0.060 0.000 2.110 199 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 199 E C 2.160 178.815 176.600 0.092 0.000 0.988 199 E CA 0.609 57.045 56.400 0.060 0.000 0.804 199 E CB -0.333 29.385 29.700 0.030 0.000 0.745 199 E HN 0.282 nan 8.360 nan 0.000 0.458 200 I N -0.017 120.624 120.570 0.118 0.000 2.226 200 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 200 I C 2.336 178.539 176.117 0.144 0.000 1.100 200 I CA 1.228 62.621 61.300 0.155 0.000 1.374 200 I CB -0.523 37.610 38.000 0.222 0.000 1.057 200 I HN 0.288 nan 8.210 nan 0.000 0.413 201 G N 0.449 109.330 108.800 0.134 0.000 2.418 201 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 201 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 201 G C 1.772 176.712 174.900 0.066 0.000 1.158 201 G CA 0.675 45.833 45.100 0.095 0.000 0.771 201 G HN 0.284 nan 8.290 nan 0.000 0.545 202 R N -0.052 120.491 120.500 0.072 0.000 2.066 202 R HA 0.088 4.428 4.340 -0.000 0.000 0.232 202 R C 2.563 178.901 176.300 0.064 0.000 1.131 202 R CA 1.002 57.139 56.100 0.061 0.000 0.955 202 R CB -0.399 29.940 30.300 0.066 0.000 0.851 202 R HN 0.374 nan 8.270 nan 0.000 0.432 203 L N 0.449 121.727 121.223 0.092 0.000 2.079 203 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 203 L C 2.439 179.313 176.870 0.007 0.000 1.081 203 L CA 0.964 55.873 54.840 0.116 0.000 0.752 203 L CB -0.323 41.843 42.059 0.179 0.000 0.896 203 L HN 0.112 nan 8.230 nan 0.000 0.433 204 V N -0.313 119.578 119.914 -0.038 0.000 2.343 204 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 204 V C 2.594 178.590 176.094 -0.164 0.000 1.051 204 V CA 1.680 63.849 62.300 -0.219 0.000 1.036 204 V CB -0.613 31.142 31.823 -0.114 0.000 0.654 204 V HN 0.411 nan 8.190 nan 0.000 0.451 205 R N -0.168 120.297 120.500 -0.057 0.000 2.096 205 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 205 R C 2.402 178.689 176.300 -0.020 0.000 1.127 205 R CA 1.741 57.820 56.100 -0.034 0.000 0.968 205 R CB -0.337 29.962 30.300 -0.001 0.000 0.861 205 R HN 0.681 nan 8.270 nan 0.000 0.440 206 E N 0.648 120.854 120.200 0.009 0.000 2.058 206 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 206 E C 1.938 178.567 176.600 0.049 0.000 0.997 206 E CA 1.426 57.855 56.400 0.048 0.000 0.801 206 E CB -0.011 29.750 29.700 0.101 0.000 0.746 206 E HN 0.162 nan 8.360 nan 0.000 0.450 207 V N 0.835 120.756 119.914 0.010 0.000 2.427 207 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 207 V C 2.191 178.263 176.094 -0.037 0.000 1.051 207 V CA 1.416 63.730 62.300 0.022 0.000 1.048 207 V CB -0.281 31.489 31.823 -0.089 0.000 0.666 207 V HN 0.348 nan 8.190 nan 0.000 0.456 208 I N 0.226 120.735 120.570 -0.101 0.000 2.163 208 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 208 I C 2.318 178.418 176.117 -0.028 0.000 1.085 208 I CA 2.067 63.321 61.300 -0.076 0.000 1.347 208 I CB -0.604 37.342 38.000 -0.090 0.000 1.044 208 I HN 0.358 nan 8.210 nan 0.000 0.408 209 D N 1.039 121.432 120.400 -0.012 0.000 2.117 209 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 209 D C 2.349 178.660 176.300 0.017 0.000 0.987 209 D CA 1.849 55.852 54.000 0.005 0.000 0.829 209 D CB -0.484 40.323 40.800 0.012 0.000 0.961 209 D HN 0.420 nan 8.370 nan 0.000 0.460 210 I N 0.939 121.528 120.570 0.032 0.000 2.208 210 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 210 I C 2.627 178.766 176.117 0.038 0.000 1.097 210 I CA 1.266 62.593 61.300 0.045 0.000 1.363 210 I CB -1.241 36.803 38.000 0.073 0.000 1.051 210 I HN -0.016 nan 8.210 nan 0.000 0.413 211 I N 0.934 121.524 120.570 0.033 0.000 2.315 211 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 211 I C 3.110 179.237 176.117 0.017 0.000 1.117 211 I CA 1.882 63.199 61.300 0.029 0.000 1.404 211 I CB -0.519 37.493 38.000 0.019 0.000 1.071 211 I HN 0.520 nan 8.210 nan 0.000 0.419 212 K N 1.202 121.607 120.400 0.009 0.000 2.148 212 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 212 K C 1.335 177.941 176.600 0.009 0.000 1.050 212 K CA 1.436 57.725 56.287 0.005 0.000 0.942 212 K CB -1.525 30.975 32.500 -0.000 0.000 0.724 212 K HN 0.530 nan 8.250 nan 0.000 0.446 213 E N 0.000 120.208 120.200 0.013 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.408 56.400 0.014 0.000 0.976 213 E CB 0.000 29.711 29.700 0.018 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440