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 3nyw_1_D DATA FIRST_RESID 4 DATA SEQUENCE QKGLAIITGA SQGIGAVIAA GLATDGYRVV LIARSKQNLE KVHDEIXRSN DATA SEQUENCE KHVQEPIVLP LDITDCTKAD TEIKDIHQKY GAVDILVNAA AXFXXXXXXE DATA SEQUENCE PVDNFRKIXE INVIAQYGIL KTVTEIXKVQ KNGYIFNVAS RXXXXXXXDG DATA SEQUENCE GIYGSTKFAL LGLAESLYRE LAPLGIRVTT LCPGWVNXXX XXXXXXXXXD DATA SEQUENCE EEXIQPDDLL NTIRCLLNLS ENVCIKDIVF EXKKSII VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.557 176.000 -0.739 0.000 1.003 4 Q CA 0.000 55.194 55.803 -1.015 0.000 1.022 4 Q CB 0.000 28.217 28.738 -0.868 0.000 1.108 5 K N 0.417 120.603 120.400 -0.356 0.000 2.462 5 K HA 0.294 4.614 4.320 -0.000 0.000 0.201 5 K C 0.860 177.476 176.600 0.028 0.000 1.268 5 K CA 1.321 57.531 56.287 -0.129 0.000 0.933 5 K CB 0.559 33.030 32.500 -0.049 0.000 1.162 5 K HN 0.388 nan 8.250 nan 0.000 0.527 6 G N 0.742 109.637 108.800 0.159 0.000 2.508 6 G HA2 0.327 4.287 3.960 -0.000 0.000 0.278 6 G HA3 0.327 4.287 3.960 -0.000 0.000 0.278 6 G C -0.584 174.475 174.900 0.266 0.000 1.389 6 G CA -0.669 44.555 45.100 0.206 0.000 1.050 6 G HN 0.137 nan 8.290 nan 0.000 0.522 7 L N -0.144 121.199 121.223 0.199 0.000 2.436 7 L HA 0.484 4.824 4.340 -0.000 0.000 0.265 7 L C 0.554 177.490 176.870 0.110 0.000 1.168 7 L CA -0.389 54.541 54.840 0.148 0.000 0.815 7 L CB 1.241 43.376 42.059 0.127 0.000 1.109 7 L HN 0.504 nan 8.230 nan 0.000 0.462 8 A N 4.034 126.889 122.820 0.057 0.000 2.545 8 A HA 0.580 4.900 4.320 -0.000 0.000 0.300 8 A C -0.561 177.018 177.584 -0.009 0.000 1.252 8 A CA -0.466 51.557 52.037 -0.023 0.000 0.753 8 A CB 0.247 19.197 19.000 -0.082 0.000 1.144 8 A HN 0.591 nan 8.150 nan 0.000 0.457 9 I N 2.816 123.386 120.570 0.000 0.000 2.416 9 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 9 I C -0.423 175.694 176.117 0.000 0.000 1.051 9 I CA 0.256 61.560 61.300 0.005 0.000 1.375 9 I CB 0.755 38.763 38.000 0.013 0.000 1.407 9 I HN 0.461 nan 8.210 nan 0.000 0.516 10 I N 5.622 126.191 120.570 -0.002 0.000 2.497 10 I HA 0.192 4.362 4.170 -0.000 0.000 0.284 10 I C 0.311 176.429 176.117 0.002 0.000 1.060 10 I CA -0.569 60.728 61.300 -0.005 0.000 1.071 10 I CB 1.956 39.945 38.000 -0.020 0.000 1.216 10 I HN 0.575 nan 8.210 nan 0.000 0.442 11 T N 1.170 115.729 114.554 0.008 0.000 2.882 11 T HA 0.469 4.819 4.350 -0.000 0.000 0.287 11 T C 1.188 175.894 174.700 0.008 0.000 1.014 11 T CA 0.272 62.379 62.100 0.012 0.000 1.049 11 T CB 1.534 70.414 68.868 0.020 0.000 1.001 11 T HN 1.067 nan 8.240 nan 0.000 0.525 12 G N 0.507 109.314 108.800 0.012 0.000 2.225 12 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.267 12 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.267 12 G C 0.961 175.861 174.900 -0.001 0.000 1.024 12 G CA 0.235 45.339 45.100 0.007 0.000 0.784 12 G HN 1.496 nan 8.290 nan 0.000 0.507 13 A N 0.093 122.913 122.820 0.000 0.000 2.067 13 A HA 0.253 4.573 4.320 -0.000 0.000 0.219 13 A C 2.557 180.141 177.584 -0.000 0.000 1.158 13 A CA 2.290 54.325 52.037 -0.003 0.000 0.661 13 A CB -0.439 18.561 19.000 -0.000 0.000 0.801 13 A HN 1.705 nan 8.150 nan 0.000 0.452 14 S N -1.479 114.223 115.700 0.003 0.000 2.527 14 S HA 0.119 4.589 4.470 -0.000 0.000 0.222 14 S C 0.687 175.288 174.600 0.001 0.000 0.985 14 S CA 0.072 58.275 58.200 0.006 0.000 0.921 14 S CB -0.059 63.146 63.200 0.008 0.000 0.772 14 S HN 0.652 nan 8.310 nan 0.000 0.529 15 Q N -0.682 119.116 119.800 -0.004 0.000 2.528 15 Q HA 0.567 4.907 4.340 -0.000 0.000 0.289 15 Q C 1.022 177.013 176.000 -0.015 0.000 1.091 15 Q CA -0.661 55.137 55.803 -0.008 0.000 0.797 15 Q CB 1.508 30.241 28.738 -0.008 0.000 1.466 15 Q HN 0.239 nan 8.270 nan 0.000 0.436 16 G N 1.468 110.259 108.800 -0.015 0.000 2.730 16 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.531 16 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.531 16 G C 0.918 175.799 174.900 -0.031 0.000 1.112 16 G CA 1.262 46.350 45.100 -0.021 0.000 0.868 16 G HN 0.807 nan 8.290 nan 0.000 0.740 17 I N 0.994 121.539 120.570 -0.040 0.000 2.194 17 I HA -0.108 4.062 4.170 -0.000 0.000 0.246 17 I C 2.728 178.812 176.117 -0.055 0.000 1.093 17 I CA 2.778 64.044 61.300 -0.057 0.000 1.355 17 I CB -0.744 37.215 38.000 -0.068 0.000 1.046 17 I HN 0.502 nan 8.210 nan 0.000 0.413 18 G N -0.018 108.757 108.800 -0.041 0.000 2.418 18 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.217 18 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.217 18 G C 1.725 176.605 174.900 -0.034 0.000 1.158 18 G CA 0.737 45.815 45.100 -0.036 0.000 0.771 18 G HN 0.600 nan 8.290 nan 0.000 0.545 19 A N 0.163 122.967 122.820 -0.027 0.000 1.873 19 A HA 0.103 4.423 4.320 -0.000 0.000 0.215 19 A C 2.598 180.163 177.584 -0.031 0.000 1.186 19 A CA 1.748 53.772 52.037 -0.022 0.000 0.616 19 A CB -0.668 18.323 19.000 -0.015 0.000 0.823 19 A HN 0.243 nan 8.150 nan 0.000 0.442 20 V N 0.297 120.188 119.914 -0.039 0.000 2.332 20 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 20 V C 2.381 178.440 176.094 -0.058 0.000 1.055 20 V CA 2.089 64.361 62.300 -0.047 0.000 1.038 20 V CB -0.656 31.135 31.823 -0.053 0.000 0.651 20 V HN 0.570 nan 8.190 nan 0.000 0.450 21 I N 0.094 120.620 120.570 -0.073 0.000 2.439 21 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 21 I C 2.589 178.661 176.117 -0.076 0.000 1.139 21 I CA 1.081 62.323 61.300 -0.097 0.000 1.438 21 I CB -0.503 37.419 38.000 -0.130 0.000 1.085 21 I HN 0.276 nan 8.210 nan 0.000 0.427 22 A N 0.941 123.729 122.820 -0.052 0.000 1.873 22 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 22 A C 2.518 180.092 177.584 -0.017 0.000 1.186 22 A CA 1.777 53.795 52.037 -0.031 0.000 0.616 22 A CB -0.749 18.240 19.000 -0.017 0.000 0.823 22 A HN 0.399 nan 8.150 nan 0.000 0.442 23 A N -0.730 122.077 122.820 -0.021 0.000 2.067 23 A HA 0.219 4.538 4.320 -0.000 0.000 0.219 23 A C 2.249 179.824 177.584 -0.015 0.000 1.158 23 A CA 1.653 53.679 52.037 -0.017 0.000 0.661 23 A CB -1.012 17.974 19.000 -0.023 0.000 0.801 23 A HN 0.659 nan 8.150 nan 0.000 0.452 24 G N -0.352 108.432 108.800 -0.026 0.000 2.396 24 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.214 24 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.214 24 G C 1.450 176.354 174.900 0.006 0.000 1.166 24 G CA 0.812 45.898 45.100 -0.024 0.000 0.793 24 G HN 0.420 nan 8.290 nan 0.000 0.533 25 L N 0.541 121.774 121.223 0.016 0.000 2.341 25 L HA 0.169 4.509 4.340 -0.000 0.000 0.214 25 L C 3.223 180.195 176.870 0.170 0.000 1.115 25 L CA 0.550 55.460 54.840 0.117 0.000 0.820 25 L CB -0.128 41.946 42.059 0.026 0.000 0.944 25 L HN 0.284 nan 8.230 nan 0.000 0.452 26 A N -0.135 122.734 122.820 0.081 0.000 1.898 26 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 26 A C 2.346 179.954 177.584 0.041 0.000 1.181 26 A CA 2.153 54.228 52.037 0.064 0.000 0.620 26 A CB -0.784 18.233 19.000 0.028 0.000 0.819 26 A HN 0.313 nan 8.150 nan 0.000 0.442 27 T N 0.431 115.000 114.554 0.025 0.000 2.833 27 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 27 T C 1.187 175.893 174.700 0.010 0.000 1.054 27 T CA 1.512 63.617 62.100 0.009 0.000 1.135 27 T CB -0.375 68.492 68.868 -0.002 0.000 0.869 27 T HN 0.442 nan 8.240 nan 0.000 0.466 28 D N 0.170 120.590 120.400 0.032 0.000 2.348 28 D HA 0.136 4.776 4.640 -0.000 0.000 0.216 28 D C 1.776 178.023 176.300 -0.089 0.000 0.970 28 D CA 1.030 55.038 54.000 0.012 0.000 0.889 28 D CB -0.108 40.755 40.800 0.104 0.000 0.912 28 D HN 0.564 nan 8.370 nan 0.000 0.524 29 G N -0.930 107.830 108.800 -0.067 0.000 2.316 29 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.203 29 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.203 29 G C 0.042 174.855 174.900 -0.144 0.000 0.999 29 G CA -0.498 44.519 45.100 -0.139 0.000 0.649 29 G HN 0.239 nan 8.290 nan 0.000 0.489 30 Y N 1.069 121.376 120.300 0.012 0.000 2.426 30 Y HA 0.508 5.058 4.550 -0.000 0.000 0.344 30 Y C 1.285 177.189 175.900 0.007 0.000 1.256 30 Y CA 0.091 58.201 58.100 0.017 0.000 1.451 30 Y CB 0.468 38.939 38.460 0.017 0.000 1.342 30 Y HN 0.164 nan 8.280 nan 0.000 0.600 31 R N 2.060 122.666 120.500 0.177 0.000 2.204 31 R HA 0.440 4.780 4.340 -0.000 0.000 0.341 31 R C -1.601 174.735 176.300 0.059 0.000 1.035 31 R CA -0.368 55.776 56.100 0.074 0.000 0.887 31 R CB 0.115 30.434 30.300 0.032 0.000 1.114 31 R HN 0.549 nan 8.270 nan 0.000 0.473 32 V N 5.107 125.047 119.914 0.043 0.000 2.649 32 V HA 0.151 4.271 4.120 -0.000 0.000 0.292 32 V C 0.094 176.179 176.094 -0.015 0.000 1.055 32 V CA -0.475 61.836 62.300 0.020 0.000 1.023 32 V CB 1.669 33.506 31.823 0.023 0.000 0.992 32 V HN 0.446 nan 8.190 nan 0.000 0.480 33 V N 6.309 126.214 119.914 -0.015 0.000 2.293 33 V HA 0.330 4.450 4.120 -0.000 0.000 0.275 33 V C -0.029 176.060 176.094 -0.009 0.000 1.021 33 V CA -0.438 61.847 62.300 -0.025 0.000 0.815 33 V CB 1.034 32.850 31.823 -0.011 0.000 1.025 33 V HN 0.621 nan 8.190 nan 0.000 0.448 34 L N 6.399 127.618 121.223 -0.008 0.000 2.363 34 L HA 0.448 4.788 4.340 -0.000 0.000 0.286 34 L C -0.175 176.696 176.870 0.001 0.000 1.106 34 L CA 0.244 55.085 54.840 0.001 0.000 0.859 34 L CB 0.044 42.110 42.059 0.011 0.000 1.223 34 L HN 0.467 nan 8.230 nan 0.000 0.446 35 I N 3.211 123.783 120.570 0.005 0.000 2.359 35 I HA 0.734 4.904 4.170 -0.000 0.000 0.294 35 I C 0.431 176.555 176.117 0.011 0.000 0.987 35 I CA 0.034 61.339 61.300 0.009 0.000 1.225 35 I CB 1.663 39.670 38.000 0.012 0.000 1.366 35 I HN 0.853 nan 8.210 nan 0.000 0.466 36 A N 5.640 128.468 122.820 0.013 0.000 4.887 36 A HA 0.502 4.822 4.320 -0.000 0.000 0.228 36 A C -0.049 177.546 177.584 0.018 0.000 0.933 36 A CA -0.574 51.473 52.037 0.017 0.000 0.598 36 A CB 0.595 19.603 19.000 0.014 0.000 1.909 36 A HN 0.611 nan 8.150 nan 0.000 0.946 37 R N -0.339 120.172 120.500 0.018 0.000 2.197 37 R HA 0.320 4.660 4.340 -0.000 0.000 0.188 37 R C 0.175 176.483 176.300 0.013 0.000 1.015 37 R CA 0.742 56.852 56.100 0.018 0.000 1.132 37 R CB -0.070 30.244 30.300 0.023 0.000 1.134 37 R HN 0.458 nan 8.270 nan 0.000 0.560 38 S N 2.966 118.674 115.700 0.013 0.000 2.560 38 S HA 0.010 4.480 4.470 -0.000 0.000 0.323 38 S C 0.260 174.864 174.600 0.007 0.000 1.191 38 S CA 0.229 58.435 58.200 0.010 0.000 1.231 38 S CB 0.221 63.427 63.200 0.010 0.000 1.224 38 S HN 0.138 nan 8.310 nan 0.000 0.545 39 K N 3.120 123.522 120.400 0.004 0.000 3.216 39 K HA 0.064 4.384 4.320 -0.000 0.000 0.277 39 K C 0.977 177.579 176.600 0.002 0.000 1.246 39 K CA 0.088 56.373 56.287 -0.002 0.000 1.227 39 K CB -0.147 32.349 32.500 -0.005 0.000 1.487 39 K HN 0.774 nan 8.250 nan 0.000 0.341 40 Q N -0.631 119.174 119.800 0.007 0.000 2.399 40 Q HA 0.035 4.375 4.340 -0.000 0.000 0.181 40 Q C 0.561 176.569 176.000 0.014 0.000 0.699 40 Q CA -0.293 55.516 55.803 0.011 0.000 0.910 40 Q CB 0.260 29.003 28.738 0.009 0.000 1.256 40 Q HN 0.249 nan 8.270 nan 0.000 0.414 41 N N 0.882 119.589 118.700 0.013 0.000 2.333 41 N HA -0.014 4.725 4.740 -0.000 0.000 0.178 41 N C 1.736 177.257 175.510 0.019 0.000 1.018 41 N CA 0.633 53.691 53.050 0.014 0.000 0.882 41 N CB 0.321 38.814 38.487 0.010 0.000 0.984 41 N HN 0.210 nan 8.380 nan 0.000 0.434 42 L N 2.376 123.609 121.223 0.017 0.000 1.973 42 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 42 L C 2.222 179.121 176.870 0.048 0.000 1.073 42 L CA 1.560 56.414 54.840 0.023 0.000 0.746 42 L CB -1.415 40.649 42.059 0.008 0.000 0.891 42 L HN 0.180 nan 8.230 nan 0.000 0.433 43 E N -0.195 120.029 120.200 0.040 0.000 2.147 43 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 43 E C 2.095 178.765 176.600 0.116 0.000 1.005 43 E CA 0.920 57.370 56.400 0.083 0.000 0.810 43 E CB -0.245 29.480 29.700 0.041 0.000 0.736 43 E HN 0.298 nan 8.360 nan 0.000 0.460 44 K N 1.079 121.516 120.400 0.062 0.000 2.074 44 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 44 K C 2.191 178.815 176.600 0.040 0.000 1.048 44 K CA 0.886 57.199 56.287 0.043 0.000 0.926 44 K CB -0.378 32.137 32.500 0.024 0.000 0.713 44 K HN 0.057 nan 8.250 nan 0.000 0.444 45 V N 0.079 120.022 119.914 0.048 0.000 2.453 45 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 45 V C 2.344 178.468 176.094 0.050 0.000 1.048 45 V CA 1.978 64.300 62.300 0.035 0.000 1.049 45 V CB -0.644 31.198 31.823 0.032 0.000 0.672 45 V HN 0.419 nan 8.190 nan 0.000 0.457 46 H N 1.273 120.337 119.070 -0.010 0.000 2.253 46 H HA -0.187 4.369 4.556 -0.000 0.000 0.296 46 H C 2.095 177.419 175.328 -0.008 0.000 1.074 46 H CA 2.401 58.443 56.048 -0.010 0.000 1.263 46 H CB -0.349 29.408 29.762 -0.009 0.000 1.363 46 H HN 0.380 nan 8.280 nan 0.000 0.489 47 D N 0.604 120.967 120.400 -0.063 0.000 2.106 47 D HA -0.167 4.473 4.640 -0.000 0.000 0.191 47 D C 2.155 178.387 176.300 -0.113 0.000 0.997 47 D CA 1.526 55.457 54.000 -0.115 0.000 0.834 47 D CB -0.372 40.430 40.800 0.003 0.000 0.956 47 D HN 0.616 nan 8.370 nan 0.000 0.448 48 E N 0.589 120.753 120.200 -0.060 0.000 2.012 48 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 48 E C 1.471 178.028 176.600 -0.072 0.000 1.007 48 E CA 0.287 56.655 56.400 -0.052 0.000 0.816 48 E CB -0.174 29.508 29.700 -0.030 0.000 0.762 48 E HN 0.272 nan 8.360 nan 0.000 0.451 52 S N -0.926 114.737 115.700 -0.060 0.000 2.817 52 S HA 0.364 4.834 4.470 -0.000 0.000 0.262 52 S C -0.406 174.160 174.600 -0.057 0.000 1.051 52 S CA -0.553 57.615 58.200 -0.052 0.000 1.185 52 S CB 0.344 63.517 63.200 -0.044 0.000 1.152 52 S HN 0.191 nan 8.310 nan 0.000 0.653 53 N N 1.507 120.167 118.700 -0.067 0.000 2.258 53 N HA 0.334 5.074 4.740 -0.000 0.000 0.299 53 N C 0.077 175.515 175.510 -0.119 0.000 1.047 53 N CA -0.449 52.557 53.050 -0.073 0.000 0.814 53 N CB 2.147 40.605 38.487 -0.048 0.000 1.413 53 N HN 0.009 nan 8.380 nan 0.000 0.478 54 K N 0.583 120.876 120.400 -0.180 0.000 2.026 54 K HA -0.032 4.288 4.320 -0.000 0.000 0.208 54 K C -0.275 175.981 176.600 -0.573 0.000 1.048 54 K CA 1.876 57.929 56.287 -0.390 0.000 0.929 54 K CB 0.036 32.286 32.500 -0.418 0.000 0.713 54 K HN 0.556 nan 8.250 nan 0.000 0.439 55 H N -1.210 117.848 119.070 -0.020 0.000 3.096 55 H HA 0.425 4.981 4.556 -0.000 0.000 0.335 55 H C -1.459 173.857 175.328 -0.021 0.000 0.990 55 H CA -0.844 55.193 56.048 -0.018 0.000 1.393 55 H CB 1.257 31.010 29.762 -0.015 0.000 1.742 55 H HN -0.163 nan 8.280 nan 0.000 0.501 56 V N 3.093 123.065 119.914 0.096 0.000 2.760 56 V HA 0.081 4.201 4.120 -0.000 0.000 0.309 56 V C 1.111 177.228 176.094 0.037 0.000 1.077 56 V CA -0.606 61.720 62.300 0.044 0.000 0.910 56 V CB 2.663 34.491 31.823 0.007 0.000 1.008 56 V HN 0.756 nan 8.190 nan 0.000 0.424 57 Q N 1.903 121.721 119.800 0.029 0.000 2.443 57 Q HA -0.106 4.233 4.340 -0.000 0.000 0.213 57 Q C 0.385 176.401 176.000 0.028 0.000 0.982 57 Q CA 1.335 57.154 55.803 0.027 0.000 0.894 57 Q CB 0.076 28.829 28.738 0.025 0.000 0.947 57 Q HN 0.801 nan 8.270 nan 0.000 0.480 58 E N -0.398 119.818 120.200 0.027 0.000 7.553 58 E HA -0.112 4.238 4.350 -0.000 0.000 0.426 58 E C -2.668 173.970 176.600 0.064 0.000 0.455 58 E CA -0.376 56.054 56.400 0.049 0.000 0.852 58 E CB -0.016 29.737 29.700 0.089 0.000 0.955 58 E HN -0.027 nan 8.360 nan 0.000 0.262 59 P HA 0.189 nan 4.420 nan 0.000 0.272 59 P C -0.414 176.915 177.300 0.049 0.000 1.223 59 P CA 0.103 63.271 63.100 0.114 0.000 0.784 59 P CB 0.426 32.242 31.700 0.194 0.000 0.923 60 I N 1.920 122.454 120.570 -0.059 0.000 2.337 60 I HA 0.132 4.302 4.170 -0.000 0.000 0.285 60 I C -0.334 175.731 176.117 -0.086 0.000 1.041 60 I CA -0.867 60.350 61.300 -0.139 0.000 1.199 60 I CB 1.085 38.934 38.000 -0.251 0.000 1.370 60 I HN -0.032 nan 8.210 nan 0.000 0.470 61 V N 7.863 127.711 119.914 -0.110 0.000 2.397 61 V HA 0.068 4.188 4.120 -0.000 0.000 0.262 61 V C 0.273 176.339 176.094 -0.046 0.000 1.047 61 V CA 0.004 62.255 62.300 -0.081 0.000 1.003 61 V CB 0.905 32.650 31.823 -0.130 0.000 1.037 61 V HN 0.531 nan 8.190 nan 0.000 0.480 62 L N 8.561 129.772 121.223 -0.021 0.000 2.435 62 L HA 0.478 4.818 4.340 -0.000 0.000 0.253 62 L C -2.389 174.483 176.870 0.003 0.000 1.087 62 L CA -1.843 52.996 54.840 -0.002 0.000 0.950 62 L CB 1.699 43.764 42.059 0.010 0.000 1.304 62 L HN 0.450 nan 8.230 nan 0.000 0.453 63 P HA 0.169 nan 4.420 nan 0.000 0.264 63 P C -1.119 176.188 177.300 0.011 0.000 1.193 63 P CA 0.212 63.315 63.100 0.005 0.000 0.763 63 P CB 0.857 32.559 31.700 0.003 0.000 0.810 64 L N 2.542 123.774 121.223 0.015 0.000 2.724 64 L HA 0.459 4.799 4.340 -0.000 0.000 0.258 64 L C -1.880 175.002 176.870 0.021 0.000 0.967 64 L CA -0.456 54.394 54.840 0.018 0.000 0.891 64 L CB 2.360 44.430 42.059 0.018 0.000 1.456 64 L HN 0.137 nan 8.230 nan 0.000 0.416 65 D N 3.854 124.267 120.400 0.022 0.000 2.473 65 D HA 0.277 4.917 4.640 -0.000 0.000 0.226 65 D C 1.493 177.807 176.300 0.024 0.000 1.089 65 D CA -0.303 53.712 54.000 0.026 0.000 0.883 65 D CB 0.770 41.585 40.800 0.024 0.000 1.029 65 D HN 0.678 nan 8.370 nan 0.000 0.517 66 I N 0.646 121.232 120.570 0.027 0.000 2.623 66 I HA -0.200 3.970 4.170 -0.000 0.000 0.261 66 I C 1.186 177.316 176.117 0.023 0.000 1.204 66 I CA 0.853 62.167 61.300 0.025 0.000 1.444 66 I CB -0.506 37.511 38.000 0.027 0.000 1.094 66 I HN 0.078 nan 8.210 nan 0.000 0.451 67 T N 0.192 114.759 114.554 0.021 0.000 3.035 67 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 67 T C 0.937 175.640 174.700 0.006 0.000 1.109 67 T CA 1.059 63.164 62.100 0.009 0.000 1.119 67 T CB -0.479 68.387 68.868 -0.003 0.000 0.900 67 T HN 0.408 nan 8.240 nan 0.000 0.503 68 D N 0.999 121.405 120.400 0.011 0.000 2.741 68 D HA 0.149 4.789 4.640 -0.000 0.000 0.233 68 D C 1.121 177.429 176.300 0.013 0.000 1.160 68 D CA -0.431 53.575 54.000 0.009 0.000 1.003 68 D CB -0.629 40.177 40.800 0.011 0.000 1.064 68 D HN 0.209 nan 8.370 nan 0.000 0.503 69 C N 0.431 119.740 119.300 0.016 0.000 2.336 69 C HA -0.302 4.158 4.460 -0.000 0.000 0.272 69 C C 2.846 177.848 174.990 0.019 0.000 1.160 69 C CA 1.923 60.955 59.018 0.022 0.000 1.783 69 C CB -1.482 26.277 27.740 0.033 0.000 2.050 69 C HN 0.711 nan 8.230 nan 0.000 0.443 70 T N 0.257 114.821 114.554 0.017 0.000 2.652 70 T HA -0.315 4.035 4.350 -0.000 0.000 0.267 70 T C 1.725 176.434 174.700 0.014 0.000 1.039 70 T CA 2.081 64.190 62.100 0.015 0.000 1.153 70 T CB -0.485 68.390 68.868 0.012 0.000 0.863 70 T HN 0.712 nan 8.240 nan 0.000 0.428 71 K N 1.593 122.002 120.400 0.014 0.000 2.026 71 K HA 0.041 4.361 4.320 -0.000 0.000 0.208 71 K C 2.670 179.281 176.600 0.017 0.000 1.048 71 K CA 1.208 57.504 56.287 0.015 0.000 0.929 71 K CB -0.744 31.764 32.500 0.014 0.000 0.713 71 K HN 0.418 nan 8.250 nan 0.000 0.439 72 A N 1.638 124.468 122.820 0.016 0.000 1.940 72 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 72 A C 2.022 179.616 177.584 0.015 0.000 1.176 72 A CA 2.119 54.166 52.037 0.017 0.000 0.631 72 A CB -0.800 18.209 19.000 0.016 0.000 0.814 72 A HN 0.679 nan 8.150 nan 0.000 0.446 73 D N -1.374 119.034 120.400 0.012 0.000 2.183 73 D HA -0.111 4.528 4.640 -0.000 0.000 0.203 73 D C 1.756 178.067 176.300 0.017 0.000 0.969 73 D CA 1.707 55.713 54.000 0.009 0.000 0.842 73 D CB -0.008 40.795 40.800 0.004 0.000 0.957 73 D HN 0.346 nan 8.370 nan 0.000 0.484 74 T N 0.974 115.540 114.554 0.020 0.000 2.701 74 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 74 T C 1.700 176.420 174.700 0.033 0.000 1.040 74 T CA 0.936 63.050 62.100 0.024 0.000 1.147 74 T CB -0.082 68.799 68.868 0.020 0.000 0.865 74 T HN 0.197 nan 8.240 nan 0.000 0.426 75 E N 0.927 121.147 120.200 0.032 0.000 2.070 75 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 75 E C 2.264 178.897 176.600 0.056 0.000 1.004 75 E CA 1.055 57.480 56.400 0.041 0.000 0.805 75 E CB -0.454 29.266 29.700 0.034 0.000 0.744 75 E HN 0.514 nan 8.360 nan 0.000 0.451 76 I N 0.994 121.593 120.570 0.048 0.000 2.179 76 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 76 I C 2.466 178.637 176.117 0.090 0.000 1.088 76 I CA 1.197 62.532 61.300 0.059 0.000 1.357 76 I CB -0.248 37.770 38.000 0.029 0.000 1.051 76 I HN 0.057 nan 8.210 nan 0.000 0.409 77 K N 0.602 121.048 120.400 0.076 0.000 2.032 77 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 77 K C 1.714 178.387 176.600 0.122 0.000 1.048 77 K CA 1.958 58.311 56.287 0.110 0.000 0.927 77 K CB -0.289 32.254 32.500 0.072 0.000 0.712 77 K HN 0.247 nan 8.250 nan 0.000 0.441 78 D N 0.857 121.305 120.400 0.080 0.000 2.104 78 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 78 D C 1.767 178.117 176.300 0.083 0.000 0.994 78 D CA 0.937 54.972 54.000 0.058 0.000 0.830 78 D CB -0.115 40.714 40.800 0.047 0.000 0.959 78 D HN 0.062 nan 8.370 nan 0.000 0.452 79 I N 0.297 120.952 120.570 0.142 0.000 2.361 79 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 79 I C 2.124 178.398 176.117 0.261 0.000 1.133 79 I CA 1.235 62.680 61.300 0.241 0.000 1.413 79 I CB -0.990 37.137 38.000 0.212 0.000 1.073 79 I HN 0.166 nan 8.210 nan 0.000 0.424 80 H N 0.837 119.962 119.070 0.093 0.000 2.436 80 H HA -0.113 4.443 4.556 -0.000 0.000 0.294 80 H C 2.127 177.476 175.328 0.035 0.000 1.048 80 H CA 1.524 57.615 56.048 0.071 0.000 1.353 80 H CB 0.173 29.961 29.762 0.044 0.000 1.414 80 H HN 0.109 nan 8.280 nan 0.000 0.536 81 Q N 0.525 120.266 119.800 -0.099 0.000 2.083 81 Q HA -0.019 4.321 4.340 -0.000 0.000 0.198 81 Q C 2.012 177.888 176.000 -0.207 0.000 0.969 81 Q CA 1.570 57.259 55.803 -0.190 0.000 0.838 81 Q CB 0.151 28.831 28.738 -0.096 0.000 0.900 81 Q HN 0.483 nan 8.270 nan 0.000 0.436 82 K N -1.214 119.051 120.400 -0.225 0.000 2.021 82 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 82 K C 1.175 177.440 176.600 -0.558 0.000 1.047 82 K CA 1.209 57.217 56.287 -0.465 0.000 0.943 82 K CB -0.013 32.053 32.500 -0.723 0.000 0.725 82 K HN 0.213 nan 8.250 nan 0.000 0.439 83 Y N 0.291 120.587 120.300 -0.007 0.000 2.524 83 Y HA 0.246 4.796 4.550 -0.000 0.000 0.266 83 Y C 1.062 176.975 175.900 0.021 0.000 1.180 83 Y CA 0.048 58.157 58.100 0.014 0.000 1.244 83 Y CB 0.550 39.034 38.460 0.040 0.000 1.125 83 Y HN 0.280 nan 8.280 nan 0.000 0.524 84 G N 0.745 109.580 108.800 0.058 0.000 2.484 84 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.225 84 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.225 84 G C -0.192 174.821 174.900 0.188 0.000 1.250 84 G CA -0.710 44.423 45.100 0.055 0.000 0.926 84 G HN 0.560 nan 8.290 nan 0.000 0.581 85 A N -0.987 121.952 122.820 0.198 0.000 2.386 85 A HA 0.634 4.953 4.320 -0.000 0.000 0.248 85 A C 0.373 178.079 177.584 0.204 0.000 1.082 85 A CA 0.568 52.751 52.037 0.243 0.000 0.789 85 A CB 0.865 19.961 19.000 0.160 0.000 1.025 85 A HN 1.829 nan 8.150 nan 0.000 0.490 86 V N 2.536 122.533 119.914 0.140 0.000 2.334 86 V HA 0.219 4.339 4.120 -0.000 0.000 0.281 86 V C -0.129 176.011 176.094 0.078 0.000 1.016 86 V CA -0.326 62.028 62.300 0.090 0.000 0.832 86 V CB 1.173 33.005 31.823 0.015 0.000 0.999 86 V HN 0.985 nan 8.190 nan 0.000 0.439 87 D N 3.713 124.177 120.400 0.108 0.000 2.301 87 D HA 0.281 4.920 4.640 -0.000 0.000 0.206 87 D C 0.343 176.687 176.300 0.073 0.000 0.979 87 D CA 1.045 55.118 54.000 0.120 0.000 0.874 87 D CB 1.149 42.089 40.800 0.233 0.000 0.968 87 D HN 0.418 nan 8.370 nan 0.000 0.510 88 I N 0.742 121.320 120.570 0.013 0.000 2.722 88 I HA 0.265 4.435 4.170 -0.000 0.000 0.295 88 I C -1.478 174.655 176.117 0.028 0.000 1.161 88 I CA -1.045 60.262 61.300 0.013 0.000 1.032 88 I CB 3.168 41.078 38.000 -0.150 0.000 1.244 88 I HN -0.273 nan 8.210 nan 0.000 0.421 89 L N 7.206 128.477 121.223 0.080 0.000 2.404 89 L HA 0.610 4.950 4.340 -0.000 0.000 0.272 89 L C -1.433 175.510 176.870 0.123 0.000 0.980 89 L CA -0.382 54.496 54.840 0.063 0.000 0.836 89 L CB 1.714 43.792 42.059 0.032 0.000 1.238 89 L HN 0.314 nan 8.230 nan 0.000 0.408 90 V N 4.828 124.793 119.914 0.086 0.000 2.326 90 V HA 0.390 4.510 4.120 -0.000 0.000 0.281 90 V C -0.151 175.975 176.094 0.055 0.000 1.015 90 V CA -0.551 61.807 62.300 0.097 0.000 0.823 90 V CB 1.245 33.075 31.823 0.012 0.000 1.009 90 V HN 0.785 nan 8.190 nan 0.000 0.436 91 N N 3.821 122.562 118.700 0.068 0.000 2.555 91 N HA 0.444 5.184 4.740 -0.000 0.000 0.244 91 N C 0.615 176.147 175.510 0.036 0.000 1.114 91 N CA 0.043 53.121 53.050 0.046 0.000 0.963 91 N CB 1.113 39.629 38.487 0.049 0.000 1.276 91 N HN 0.810 nan 8.380 nan 0.000 0.510 92 A N 1.203 124.034 122.820 0.018 0.000 2.538 92 A HA 0.507 4.827 4.320 -0.000 0.000 0.269 92 A C 0.840 178.427 177.584 0.004 0.000 1.231 92 A CA -0.429 51.609 52.037 0.003 0.000 0.948 92 A CB 0.214 19.203 19.000 -0.018 0.000 1.110 92 A HN 0.584 nan 8.150 nan 0.000 0.529 93 A N 0.456 123.287 122.820 0.018 0.000 2.498 93 A HA 0.579 4.899 4.320 -0.000 0.000 0.239 93 A C 0.998 178.597 177.584 0.025 0.000 1.068 93 A CA 0.365 52.416 52.037 0.024 0.000 0.766 93 A CB -0.129 18.894 19.000 0.039 0.000 1.003 93 A HN 1.339 nan 8.150 nan 0.000 0.497 104 P HA -0.189 nan 4.420 nan 0.000 0.212 104 P C 1.520 178.871 177.300 0.084 0.000 1.174 104 P CA 1.653 64.781 63.100 0.047 0.000 0.934 104 P CB 0.196 31.909 31.700 0.022 0.000 0.791 105 V N 0.417 120.379 119.914 0.080 0.000 2.250 105 V HA -0.309 3.810 4.120 -0.000 0.000 0.250 105 V C 2.068 178.231 176.094 0.115 0.000 1.060 105 V CA 2.389 64.763 62.300 0.123 0.000 1.030 105 V CB -1.323 30.549 31.823 0.082 0.000 0.643 105 V HN 0.163 nan 8.190 nan 0.000 0.445 106 D N -0.227 120.210 120.400 0.063 0.000 2.133 106 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 106 D C 2.053 178.374 176.300 0.035 0.000 0.997 106 D CA 1.776 55.796 54.000 0.033 0.000 0.840 106 D CB -0.446 40.365 40.800 0.019 0.000 0.947 106 D HN 0.598 nan 8.370 nan 0.000 0.452 107 N N -0.706 118.035 118.700 0.068 0.000 2.142 107 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 107 N C 1.675 177.261 175.510 0.127 0.000 1.023 107 N CA 0.320 53.417 53.050 0.077 0.000 0.852 107 N CB -0.098 38.447 38.487 0.096 0.000 0.998 107 N HN 0.007 nan 8.380 nan 0.000 0.424 108 F N 2.472 122.419 119.950 -0.006 0.000 2.134 108 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 108 F C 2.391 178.178 175.800 -0.022 0.000 1.097 108 F CA 1.292 59.289 58.000 -0.005 0.000 1.264 108 F CB -0.377 38.621 39.000 -0.004 0.000 1.001 108 F HN -0.120 nan 8.300 nan 0.000 0.479 109 R N 0.596 121.009 120.500 -0.145 0.000 2.081 109 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 109 R C 2.443 178.618 176.300 -0.208 0.000 1.131 109 R CA 1.786 57.734 56.100 -0.254 0.000 0.960 109 R CB -0.363 29.861 30.300 -0.126 0.000 0.856 109 R HN 0.322 nan 8.270 nan 0.000 0.436 110 K N 0.143 120.461 120.400 -0.136 0.000 2.097 110 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 110 K C 0.837 177.315 176.600 -0.204 0.000 1.050 110 K CA 0.745 56.935 56.287 -0.161 0.000 0.938 110 K CB -0.022 32.392 32.500 -0.144 0.000 0.718 110 K HN 0.095 nan 8.250 nan 0.000 0.442 114 I N 1.569 122.071 120.570 -0.113 0.000 2.315 114 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 114 I C 1.623 177.738 176.117 -0.003 0.000 1.117 114 I CA 1.208 62.460 61.300 -0.079 0.000 1.404 114 I CB -0.265 37.624 38.000 -0.186 0.000 1.071 114 I HN 0.168 nan 8.210 nan 0.000 0.419 115 N N -0.006 118.699 118.700 0.007 0.000 2.368 115 N HA -0.005 4.735 4.740 -0.000 0.000 0.176 115 N C 1.685 177.218 175.510 0.038 0.000 1.021 115 N CA 1.048 54.129 53.050 0.051 0.000 0.888 115 N CB 0.634 39.169 38.487 0.080 0.000 0.995 115 N HN 0.215 nan 8.380 nan 0.000 0.437 116 V N 0.860 120.780 119.914 0.010 0.000 2.911 116 V HA 0.083 4.202 4.120 -0.000 0.000 0.237 116 V C 2.153 178.273 176.094 0.043 0.000 1.156 116 V CA 0.185 62.498 62.300 0.021 0.000 1.180 116 V CB 0.164 31.979 31.823 -0.013 0.000 0.932 116 V HN -0.005 nan 8.190 nan 0.000 0.483 117 I N 1.665 122.236 120.570 0.001 0.000 2.142 117 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 117 I C 2.802 178.978 176.117 0.099 0.000 1.078 117 I CA 2.153 63.466 61.300 0.023 0.000 1.343 117 I CB -1.675 36.303 38.000 -0.036 0.000 1.046 117 I HN 0.309 nan 8.210 nan 0.000 0.405 118 A N 0.291 123.143 122.820 0.053 0.000 1.883 118 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 118 A C 2.310 179.935 177.584 0.068 0.000 1.186 118 A CA 2.201 54.271 52.037 0.054 0.000 0.624 118 A CB -0.786 18.232 19.000 0.031 0.000 0.822 118 A HN 0.451 nan 8.150 nan 0.000 0.444 119 Q N -1.242 118.601 119.800 0.073 0.000 2.096 119 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 119 Q C 1.847 177.893 176.000 0.075 0.000 0.982 119 Q CA 2.453 58.296 55.803 0.066 0.000 0.850 119 Q CB -0.707 28.072 28.738 0.069 0.000 0.901 119 Q HN 0.760 nan 8.270 nan 0.000 0.422 120 Y N -0.443 119.854 120.300 -0.004 0.000 2.274 120 Y HA -0.064 4.485 4.550 -0.000 0.000 0.290 120 Y C 1.881 177.776 175.900 -0.007 0.000 1.145 120 Y CA 1.908 60.005 58.100 -0.006 0.000 1.203 120 Y CB -0.583 37.870 38.460 -0.011 0.000 0.984 120 Y HN 0.179 nan 8.280 nan 0.000 0.533 121 G N 0.692 109.537 108.800 0.075 0.000 2.404 121 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 121 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 121 G C 1.677 176.522 174.900 -0.093 0.000 1.174 121 G CA 1.280 46.374 45.100 -0.011 0.000 0.780 121 G HN 0.494 nan 8.290 nan 0.000 0.537 122 I N 0.446 120.986 120.570 -0.050 0.000 2.179 122 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 122 I C 2.731 178.794 176.117 -0.090 0.000 1.088 122 I CA 0.741 62.011 61.300 -0.050 0.000 1.357 122 I CB -0.293 37.698 38.000 -0.015 0.000 1.051 122 I HN 0.123 nan 8.210 nan 0.000 0.409 123 L N 0.562 121.712 121.223 -0.121 0.000 2.046 123 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 123 L C 2.640 179.386 176.870 -0.208 0.000 1.077 123 L CA 1.217 55.972 54.840 -0.142 0.000 0.747 123 L CB -0.606 41.371 42.059 -0.136 0.000 0.896 123 L HN 0.188 nan 8.230 nan 0.000 0.432 124 K N 0.283 120.480 120.400 -0.338 0.000 2.044 124 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 124 K C 1.949 178.439 176.600 -0.183 0.000 1.049 124 K CA 2.303 58.382 56.287 -0.345 0.000 0.927 124 K CB -0.605 31.613 32.500 -0.470 0.000 0.713 124 K HN 0.161 nan 8.250 nan 0.000 0.443 125 T N 0.007 114.478 114.554 -0.140 0.000 2.701 125 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 125 T C 1.837 176.479 174.700 -0.097 0.000 1.040 125 T CA 1.558 63.604 62.100 -0.091 0.000 1.147 125 T CB -0.320 68.512 68.868 -0.060 0.000 0.865 125 T HN 0.008 nan 8.240 nan 0.000 0.426 126 V N 1.499 121.356 119.914 -0.096 0.000 2.626 126 V HA -0.138 3.982 4.120 -0.000 0.000 0.252 126 V C 2.724 178.755 176.094 -0.104 0.000 1.067 126 V CA 1.700 63.943 62.300 -0.095 0.000 1.081 126 V CB -1.010 30.774 31.823 -0.066 0.000 0.686 126 V HN 0.519 nan 8.190 nan 0.000 0.468 127 T N -0.340 114.150 114.554 -0.106 0.000 2.904 127 T HA -0.129 4.220 4.350 -0.000 0.000 0.267 127 T C 1.786 176.430 174.700 -0.093 0.000 1.059 127 T CA 1.304 63.345 62.100 -0.098 0.000 1.137 127 T CB -0.122 68.683 68.868 -0.106 0.000 0.879 127 T HN 0.622 nan 8.240 nan 0.000 0.467 128 E N 0.521 120.664 120.200 -0.095 0.000 2.077 128 E HA -0.008 4.341 4.350 -0.000 0.000 0.193 128 E C 0.902 177.449 176.600 -0.088 0.000 0.989 128 E CA 0.501 56.854 56.400 -0.078 0.000 0.800 128 E CB -0.138 29.522 29.700 -0.066 0.000 0.746 128 E HN 0.475 nan 8.360 nan 0.000 0.452 132 V N 2.311 122.210 119.914 -0.024 0.000 2.759 132 V HA -0.108 4.012 4.120 -0.000 0.000 0.256 132 V C 1.785 177.884 176.094 0.007 0.000 1.080 132 V CA 2.100 64.399 62.300 -0.002 0.000 1.101 132 V CB -0.328 31.505 31.823 0.017 0.000 0.698 132 V HN 0.336 nan 8.190 nan 0.000 0.477 133 Q N -0.573 119.228 119.800 0.001 0.000 2.398 133 Q HA 0.055 4.395 4.340 -0.000 0.000 0.204 133 Q C 0.791 176.791 176.000 -0.000 0.000 0.932 133 Q CA 0.054 55.865 55.803 0.013 0.000 0.916 133 Q CB 0.113 28.862 28.738 0.018 0.000 1.024 133 Q HN 0.524 nan 8.270 nan 0.000 0.504 134 K N 0.385 120.775 120.400 -0.017 0.000 3.130 134 K HA -0.228 4.092 4.320 -0.000 0.000 0.282 134 K C -0.579 176.002 176.600 -0.032 0.000 1.145 134 K CA 0.806 57.076 56.287 -0.027 0.000 0.831 134 K CB -1.262 31.227 32.500 -0.019 0.000 1.226 134 K HN 0.257 nan 8.250 nan 0.000 0.478 135 N N -1.389 117.294 118.700 -0.028 0.000 2.859 135 N HA 0.668 5.408 4.740 -0.000 0.000 0.250 135 N C -1.111 174.387 175.510 -0.020 0.000 1.341 135 N CA 0.391 53.426 53.050 -0.026 0.000 0.881 135 N CB 2.188 40.678 38.487 0.005 0.000 1.516 135 N HN 0.193 nan 8.380 nan 0.000 0.503 136 G N 0.201 108.988 108.800 -0.022 0.000 2.353 136 G HA2 0.255 4.215 3.960 -0.000 0.000 0.308 136 G HA3 0.255 4.215 3.960 -0.000 0.000 0.308 136 G C -2.459 172.430 174.900 -0.018 0.000 1.418 136 G CA -0.905 44.198 45.100 0.006 0.000 0.966 136 G HN 0.534 nan 8.290 nan 0.000 0.638 137 Y N 0.068 120.311 120.300 -0.096 0.000 2.396 137 Y HA 0.662 5.212 4.550 -0.000 0.000 0.332 137 Y C -0.124 175.596 175.900 -0.299 0.000 1.034 137 Y CA -1.123 56.839 58.100 -0.231 0.000 1.057 137 Y CB 1.582 39.917 38.460 -0.208 0.000 1.220 137 Y HN 0.548 nan 8.280 nan 0.000 0.440 138 I N 6.274 126.855 120.570 0.019 0.000 2.354 138 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 138 I C -1.270 174.719 176.117 -0.213 0.000 0.989 138 I CA -0.522 60.746 61.300 -0.053 0.000 1.188 138 I CB 1.120 39.104 38.000 -0.027 0.000 1.342 138 I HN 0.442 nan 8.210 nan 0.000 0.457 139 F N 4.063 124.057 119.950 0.073 0.000 2.467 139 F HA 0.408 4.935 4.527 -0.000 0.000 0.336 139 F C -0.066 175.744 175.800 0.018 0.000 1.123 139 F CA -0.641 57.371 58.000 0.020 0.000 0.964 139 F CB 1.381 40.331 39.000 -0.084 0.000 1.136 139 F HN 0.378 nan 8.300 nan 0.000 0.447 140 N N 1.753 120.568 118.700 0.192 0.000 2.392 140 N HA 0.586 5.326 4.740 -0.000 0.000 0.283 140 N C -1.513 174.060 175.510 0.105 0.000 1.003 140 N CA -0.649 52.471 53.050 0.116 0.000 0.892 140 N CB 2.346 40.880 38.487 0.077 0.000 1.193 140 N HN 0.210 nan 8.380 nan 0.000 0.487 141 V N 2.108 122.063 119.914 0.068 0.000 2.311 141 V HA 0.563 4.683 4.120 -0.000 0.000 0.275 141 V C 0.476 176.588 176.094 0.029 0.000 1.022 141 V CA -0.290 62.033 62.300 0.040 0.000 0.830 141 V CB 0.398 32.222 31.823 0.001 0.000 1.012 141 V HN 0.864 nan 8.190 nan 0.000 0.452 142 A N 4.281 127.123 122.820 0.035 0.000 3.453 142 A HA 0.834 5.154 4.320 -0.000 0.000 0.159 142 A C 0.949 178.542 177.584 0.015 0.000 1.974 142 A CA 0.751 52.804 52.037 0.028 0.000 1.121 142 A CB 0.874 19.890 19.000 0.027 0.000 1.879 142 A HN 0.677 nan 8.150 nan 0.000 0.752 143 S N -2.410 113.304 115.700 0.024 0.000 4.135 143 S HA 0.530 5.000 4.470 -0.000 0.000 0.190 143 S C -0.800 173.820 174.600 0.034 0.000 1.236 143 S CA 0.885 59.086 58.200 0.002 0.000 1.194 143 S CB 0.101 63.311 63.200 0.017 0.000 1.975 143 S HN 1.691 nan 8.310 nan 0.000 0.727 153 G N 0.192 108.951 108.800 -0.069 0.000 2.198 153 G HA2 0.131 4.091 3.960 -0.000 0.000 0.260 153 G HA3 0.131 4.091 3.960 -0.000 0.000 0.260 153 G C 1.304 176.104 174.900 -0.168 0.000 1.025 153 G CA 0.969 46.004 45.100 -0.107 0.000 0.769 153 G HN 1.596 nan 8.290 nan 0.000 0.507 154 G N -1.366 107.351 108.800 -0.138 0.000 2.175 154 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 154 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 154 G C 1.310 176.081 174.900 -0.215 0.000 0.982 154 G CA 0.671 45.665 45.100 -0.177 0.000 0.641 154 G HN 1.057 nan 8.290 nan 0.000 0.527 155 I N -0.535 119.916 120.570 -0.199 0.000 2.099 155 I HA -0.239 3.930 4.170 -0.000 0.000 0.239 155 I C 2.310 178.500 176.117 0.123 0.000 1.066 155 I CA 2.226 63.460 61.300 -0.110 0.000 1.324 155 I CB -0.421 37.599 38.000 0.034 0.000 1.037 155 I HN 0.320 nan 8.210 nan 0.000 0.401 156 Y N 1.788 122.100 120.300 0.020 0.000 2.128 156 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 156 Y C 2.370 178.296 175.900 0.043 0.000 1.154 156 Y CA 1.578 59.709 58.100 0.052 0.000 1.149 156 Y CB -0.937 37.544 38.460 0.034 0.000 0.976 156 Y HN 0.098 nan 8.280 nan 0.000 0.505 157 G N -1.327 107.414 108.800 -0.098 0.000 2.421 157 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 157 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 157 G C 1.960 176.686 174.900 -0.289 0.000 1.171 157 G CA 1.065 46.001 45.100 -0.274 0.000 0.775 157 G HN 0.456 nan 8.290 nan 0.000 0.543 158 S N -0.060 115.541 115.700 -0.164 0.000 2.370 158 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 158 S C 2.528 177.177 174.600 0.082 0.000 1.033 158 S CA 2.284 60.467 58.200 -0.028 0.000 1.011 158 S CB -0.574 62.699 63.200 0.121 0.000 0.852 158 S HN 0.413 nan 8.310 nan 0.000 0.457 159 T N 1.591 116.200 114.554 0.092 0.000 2.737 159 T HA -0.060 4.290 4.350 -0.000 0.000 0.265 159 T C 1.869 176.579 174.700 0.016 0.000 1.038 159 T CA 1.412 63.555 62.100 0.072 0.000 1.144 159 T CB -0.273 68.651 68.868 0.093 0.000 0.866 159 T HN 0.444 nan 8.240 nan 0.000 0.434 160 K N 0.359 120.707 120.400 -0.087 0.000 2.032 160 K HA -0.059 4.261 4.320 -0.000 0.000 0.209 160 K C 2.006 178.700 176.600 0.157 0.000 1.048 160 K CA 1.435 57.690 56.287 -0.054 0.000 0.927 160 K CB -0.308 32.068 32.500 -0.207 0.000 0.712 160 K HN 0.390 nan 8.250 nan 0.000 0.441 161 F N 0.528 120.420 119.950 -0.097 0.000 2.234 161 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 161 F C 2.465 178.249 175.800 -0.026 0.000 1.087 161 F CA 0.263 58.233 58.000 -0.049 0.000 1.340 161 F CB -0.122 38.857 39.000 -0.034 0.000 1.031 161 F HN 0.179 nan 8.300 nan 0.000 0.500 162 A N 0.721 123.648 122.820 0.178 0.000 1.908 162 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 162 A C 2.136 179.758 177.584 0.064 0.000 1.181 162 A CA 1.497 53.592 52.037 0.097 0.000 0.627 162 A CB -1.049 17.989 19.000 0.064 0.000 0.818 162 A HN 0.392 nan 8.150 nan 0.000 0.445 163 L N -0.696 120.560 121.223 0.054 0.000 2.056 163 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 163 L C 2.600 179.480 176.870 0.017 0.000 1.078 163 L CA 0.988 55.851 54.840 0.038 0.000 0.749 163 L CB -0.576 41.501 42.059 0.030 0.000 0.901 163 L HN 0.375 nan 8.230 nan 0.000 0.433 164 L N -0.374 120.841 121.223 -0.013 0.000 1.994 164 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 164 L C 2.699 179.544 176.870 -0.041 0.000 1.071 164 L CA 1.594 56.395 54.840 -0.065 0.000 0.745 164 L CB -1.338 40.613 42.059 -0.179 0.000 0.892 164 L HN 0.348 nan 8.230 nan 0.000 0.431 165 G N -0.050 108.742 108.800 -0.013 0.000 2.450 165 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 165 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 165 G C 1.570 176.486 174.900 0.027 0.000 1.130 165 G CA 0.642 45.747 45.100 0.008 0.000 0.760 165 G HN 0.186 nan 8.290 nan 0.000 0.557 166 L N 1.260 122.507 121.223 0.040 0.000 2.005 166 L HA 0.249 4.589 4.340 -0.000 0.000 0.207 166 L C 3.083 179.985 176.870 0.053 0.000 1.072 166 L CA 2.065 56.944 54.840 0.064 0.000 0.744 166 L CB -0.958 41.152 42.059 0.084 0.000 0.895 166 L HN 0.218 nan 8.230 nan 0.000 0.433 167 A N -0.670 122.172 122.820 0.035 0.000 1.865 167 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 167 A C 2.108 179.720 177.584 0.046 0.000 1.191 167 A CA 1.809 53.866 52.037 0.034 0.000 0.623 167 A CB -0.697 18.309 19.000 0.010 0.000 0.826 167 A HN 0.567 nan 8.150 nan 0.000 0.444 168 E N -0.270 119.937 120.200 0.011 0.000 2.070 168 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 168 E C 2.339 178.992 176.600 0.089 0.000 1.004 168 E CA 1.520 57.928 56.400 0.013 0.000 0.805 168 E CB -0.577 29.109 29.700 -0.023 0.000 0.744 168 E HN 0.577 nan 8.360 nan 0.000 0.451 169 S N 0.197 115.937 115.700 0.066 0.000 2.368 169 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 169 S C 1.972 176.612 174.600 0.066 0.000 1.029 169 S CA 0.578 58.817 58.200 0.065 0.000 0.988 169 S CB -0.028 63.205 63.200 0.054 0.000 0.838 169 S HN 0.040 nan 8.310 nan 0.000 0.462 170 L N 0.773 122.035 121.223 0.066 0.000 2.056 170 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 170 L C 2.078 178.972 176.870 0.039 0.000 1.078 170 L CA 1.750 56.611 54.840 0.036 0.000 0.749 170 L CB -1.367 40.708 42.059 0.026 0.000 0.901 170 L HN 0.507 nan 8.230 nan 0.000 0.433 171 Y N 0.687 120.960 120.300 -0.046 0.000 2.053 171 Y HA -0.348 4.201 4.550 -0.000 0.000 0.277 171 Y C 2.756 178.621 175.900 -0.059 0.000 1.159 171 Y CA 1.991 60.055 58.100 -0.060 0.000 1.125 171 Y CB -0.204 38.228 38.460 -0.047 0.000 0.969 171 Y HN 0.065 nan 8.280 nan 0.000 0.492 172 R N 0.040 120.562 120.500 0.037 0.000 2.096 172 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 172 R C 2.302 178.540 176.300 -0.103 0.000 1.127 172 R CA 1.753 57.817 56.100 -0.060 0.000 0.968 172 R CB -0.386 29.953 30.300 0.064 0.000 0.861 172 R HN 0.701 nan 8.270 nan 0.000 0.440 173 E N 0.580 120.742 120.200 -0.063 0.000 2.385 173 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 173 E C 1.543 178.089 176.600 -0.089 0.000 1.013 173 E CA 0.450 56.812 56.400 -0.062 0.000 0.866 173 E CB 0.155 29.837 29.700 -0.029 0.000 0.832 173 E HN 0.302 nan 8.360 nan 0.000 0.500 174 L N 0.302 121.453 121.223 -0.120 0.000 2.513 174 L HA 0.274 4.614 4.340 -0.000 0.000 0.222 174 L C 2.513 179.274 176.870 -0.183 0.000 1.096 174 L CA 0.436 55.196 54.840 -0.134 0.000 0.857 174 L CB -0.091 41.893 42.059 -0.125 0.000 1.026 174 L HN 0.213 nan 8.230 nan 0.000 0.469 175 A N 1.478 124.148 122.820 -0.251 0.000 1.877 175 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 175 A C -0.144 177.325 177.584 -0.191 0.000 1.186 175 A CA 1.506 53.371 52.037 -0.287 0.000 0.620 175 A CB -1.727 17.027 19.000 -0.409 0.000 0.822 175 A HN 0.243 nan 8.150 nan 0.000 0.443 176 P HA -0.048 nan 4.420 nan 0.000 0.228 176 P C 0.412 177.657 177.300 -0.090 0.000 1.151 176 P CA 0.703 63.740 63.100 -0.106 0.000 0.770 176 P CB 0.055 31.704 31.700 -0.085 0.000 0.786 177 L N -2.286 118.877 121.223 -0.100 0.000 2.700 177 L HA 0.410 4.749 4.340 -0.000 0.000 0.234 177 L C 1.616 178.433 176.870 -0.088 0.000 1.156 177 L CA 0.512 55.303 54.840 -0.082 0.000 0.946 177 L CB -1.102 40.912 42.059 -0.075 0.000 1.216 177 L HN 0.066 nan 8.230 nan 0.000 0.493 178 G N -0.114 108.621 108.800 -0.109 0.000 2.179 178 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 178 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 178 G C 0.427 175.239 174.900 -0.146 0.000 0.977 178 G CA 0.202 45.235 45.100 -0.111 0.000 0.641 178 G HN 0.319 nan 8.290 nan 0.000 0.533 179 I N 0.812 121.282 120.570 -0.167 0.000 2.359 179 I HA 0.498 4.668 4.170 -0.000 0.000 0.294 179 I C 0.775 176.713 176.117 -0.298 0.000 0.987 179 I CA -0.760 60.420 61.300 -0.200 0.000 1.225 179 I CB 1.273 39.186 38.000 -0.146 0.000 1.366 179 I HN -0.008 nan 8.210 nan 0.000 0.466 180 R N 4.566 124.792 120.500 -0.457 0.000 2.604 180 R HA 0.789 5.128 4.340 -0.000 0.000 0.287 180 R C -1.300 174.711 176.300 -0.482 0.000 0.970 180 R CA -0.840 54.882 56.100 -0.629 0.000 0.946 180 R CB 2.434 32.044 30.300 -1.150 0.000 1.127 180 R HN 0.334 nan 8.270 nan 0.000 0.473 181 V N 1.541 121.337 119.914 -0.197 0.000 2.638 181 V HA 0.450 4.569 4.120 -0.000 0.000 0.306 181 V C -0.623 175.566 176.094 0.159 0.000 1.052 181 V CA -0.626 61.681 62.300 0.012 0.000 0.885 181 V CB 2.296 34.166 31.823 0.078 0.000 0.999 181 V HN 0.800 nan 8.190 nan 0.000 0.424 182 T N 2.521 117.151 114.554 0.127 0.000 2.991 182 T HA 0.417 4.767 4.350 -0.000 0.000 0.303 182 T C -0.373 174.409 174.700 0.138 0.000 1.015 182 T CA -0.416 61.776 62.100 0.154 0.000 1.007 182 T CB 1.696 70.717 68.868 0.254 0.000 1.034 182 T HN 0.623 nan 8.240 nan 0.000 0.446 183 T N 4.252 118.859 114.554 0.089 0.000 2.767 183 T HA 0.539 4.889 4.350 -0.000 0.000 0.284 183 T C -0.089 174.686 174.700 0.125 0.000 0.973 183 T CA -0.606 61.548 62.100 0.092 0.000 0.996 183 T CB 0.374 69.259 68.868 0.028 0.000 0.927 183 T HN 0.333 nan 8.240 nan 0.000 0.456 184 L N 2.946 124.274 121.223 0.174 0.000 2.272 184 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 184 L C -0.355 176.643 176.870 0.214 0.000 1.032 184 L CA -0.796 54.206 54.840 0.270 0.000 0.810 184 L CB 0.956 43.190 42.059 0.291 0.000 1.205 184 L HN 0.690 nan 8.230 nan 0.000 0.422 185 C N 4.487 123.942 119.300 0.259 0.000 2.357 185 C HA 0.410 4.870 4.460 -0.000 0.000 0.300 185 C C -1.997 173.156 174.990 0.271 0.000 1.074 185 C CA -1.412 57.714 59.018 0.180 0.000 1.566 185 C CB -0.008 27.782 27.740 0.084 0.000 1.791 185 C HN 0.501 nan 8.230 nan 0.000 0.415 186 P HA 0.374 nan 4.420 nan 0.000 0.287 186 P C 0.307 177.662 177.300 0.092 0.000 1.279 186 P CA 0.217 63.426 63.100 0.183 0.000 0.867 186 P CB 1.855 33.525 31.700 -0.049 0.000 1.127 187 G N 0.708 109.584 108.800 0.127 0.000 2.961 187 G HA2 0.035 3.995 3.960 -0.000 0.000 0.150 187 G HA3 0.035 3.995 3.960 -0.000 0.000 0.150 187 G C -0.777 174.143 174.900 0.034 0.000 1.864 187 G CA -0.258 44.909 45.100 0.112 0.000 0.992 187 G HN 0.427 nan 8.290 nan 0.000 0.458 188 W N -1.193 120.125 121.300 0.030 0.000 2.251 188 W HA 0.549 5.209 4.660 -0.000 0.000 0.329 188 W C 0.104 176.617 176.519 -0.010 0.000 1.234 188 W CA -0.077 57.274 57.345 0.009 0.000 1.228 188 W CB 1.174 30.637 29.460 0.005 0.000 1.135 188 W HN 0.227 nan 8.180 nan 0.000 0.576 189 V N 3.917 123.945 119.914 0.190 0.000 3.147 189 V HA 0.473 4.593 4.120 -0.000 0.000 0.299 189 V C -1.041 175.111 176.094 0.097 0.000 1.302 189 V CA -0.886 61.467 62.300 0.088 0.000 1.015 189 V CB 1.742 33.553 31.823 -0.020 0.000 1.086 189 V HN 0.696 nan 8.190 nan 0.000 0.437 204 E N 1.040 121.238 120.200 -0.004 0.000 2.351 204 E HA 0.062 4.412 4.350 -0.000 0.000 0.236 204 E C 0.226 176.828 176.600 0.005 0.000 1.341 204 E CA 0.203 56.604 56.400 0.003 0.000 1.579 204 E CB 0.896 30.597 29.700 0.002 0.000 1.393 204 E HN 0.402 nan 8.360 nan 0.000 0.438 208 Q N 5.974 125.755 119.800 -0.031 0.000 2.373 208 Q HA 0.246 4.586 4.340 -0.000 0.000 0.255 208 Q C -1.795 174.155 176.000 -0.084 0.000 0.980 208 Q CA -1.841 53.938 55.803 -0.041 0.000 0.882 208 Q CB 0.772 29.494 28.738 -0.027 0.000 1.249 208 Q HN 0.295 nan 8.270 nan 0.000 0.438 209 P HA -0.141 nan 4.420 nan 0.000 0.219 209 P C 0.286 177.522 177.300 -0.107 0.000 1.146 209 P CA 1.146 64.188 63.100 -0.097 0.000 0.808 209 P CB 0.398 32.058 31.700 -0.067 0.000 0.779 210 D N -0.932 119.420 120.400 -0.079 0.000 2.264 210 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 210 D C 1.326 177.578 176.300 -0.079 0.000 0.966 210 D CA 0.902 54.860 54.000 -0.070 0.000 0.864 210 D CB -0.389 40.385 40.800 -0.044 0.000 0.933 210 D HN 0.230 nan 8.370 nan 0.000 0.499 211 D N 0.402 120.744 120.400 -0.098 0.000 2.149 211 D HA -0.046 4.594 4.640 -0.000 0.000 0.201 211 D C 2.351 178.547 176.300 -0.173 0.000 0.972 211 D CA 0.330 54.272 54.000 -0.097 0.000 0.835 211 D CB 0.080 40.819 40.800 -0.102 0.000 0.966 211 D HN 0.270 nan 8.370 nan 0.000 0.476 212 L N 0.347 121.402 121.223 -0.279 0.000 2.109 212 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 212 L C 2.383 179.135 176.870 -0.196 0.000 1.086 212 L CA 0.286 54.937 54.840 -0.314 0.000 0.760 212 L CB -0.250 41.611 42.059 -0.330 0.000 0.910 212 L HN 0.062 nan 8.230 nan 0.000 0.437 213 L N 0.189 121.312 121.223 -0.167 0.000 2.027 213 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 213 L C 2.189 178.980 176.870 -0.133 0.000 1.074 213 L CA 1.831 56.575 54.840 -0.161 0.000 0.745 213 L CB -0.850 41.137 42.059 -0.119 0.000 0.898 213 L HN 0.206 nan 8.230 nan 0.000 0.433 214 N N -0.798 117.855 118.700 -0.079 0.000 2.244 214 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 214 N C 1.674 177.174 175.510 -0.017 0.000 1.016 214 N CA 1.687 54.714 53.050 -0.039 0.000 0.866 214 N CB -0.469 38.011 38.487 -0.011 0.000 0.980 214 N HN 0.439 nan 8.380 nan 0.000 0.430 215 T N 1.469 116.026 114.554 0.005 0.000 2.867 215 T HA 0.097 4.447 4.350 -0.000 0.000 0.268 215 T C 2.074 176.774 174.700 0.000 0.000 1.057 215 T CA 0.403 62.548 62.100 0.075 0.000 1.136 215 T CB 0.065 69.079 68.868 0.244 0.000 0.874 215 T HN 0.178 nan 8.240 nan 0.000 0.466 216 I N 0.612 121.090 120.570 -0.153 0.000 2.233 216 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 216 I C 2.743 178.709 176.117 -0.251 0.000 1.093 216 I CA 1.160 62.214 61.300 -0.410 0.000 1.380 216 I CB -0.269 37.249 38.000 -0.803 0.000 1.067 216 I HN 0.104 nan 8.210 nan 0.000 0.413 217 R N -0.074 120.335 120.500 -0.152 0.000 2.091 217 R HA -0.241 4.099 4.340 -0.000 0.000 0.238 217 R C 2.515 178.824 176.300 0.015 0.000 1.136 217 R CA 1.866 57.938 56.100 -0.047 0.000 0.959 217 R CB -0.898 29.389 30.300 -0.022 0.000 0.856 217 R HN 0.503 nan 8.270 nan 0.000 0.437 218 C N 0.904 120.217 119.300 0.021 0.000 2.429 218 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 218 C C 2.488 177.538 174.990 0.100 0.000 1.262 218 C CA 0.697 59.750 59.018 0.059 0.000 1.733 218 C CB -0.988 26.788 27.740 0.061 0.000 2.010 218 C HN 0.444 nan 8.230 nan 0.000 0.483 219 L N 0.493 121.785 121.223 0.115 0.000 2.017 219 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 219 L C 2.663 179.696 176.870 0.272 0.000 1.073 219 L CA 1.561 56.529 54.840 0.213 0.000 0.745 219 L CB -0.673 41.547 42.059 0.269 0.000 0.894 219 L HN 0.380 nan 8.230 nan 0.000 0.432 220 L N -0.303 121.034 121.223 0.191 0.000 2.265 220 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 220 L C 1.540 178.544 176.870 0.223 0.000 1.117 220 L CA 0.961 55.951 54.840 0.251 0.000 0.782 220 L CB -0.504 41.668 42.059 0.189 0.000 0.914 220 L HN 0.342 nan 8.230 nan 0.000 0.441 221 N N -1.032 117.765 118.700 0.162 0.000 2.280 221 N HA 0.176 4.916 4.740 -0.000 0.000 0.192 221 N C 0.402 175.981 175.510 0.114 0.000 1.109 221 N CA 0.050 53.175 53.050 0.125 0.000 0.855 221 N CB 0.234 38.775 38.487 0.090 0.000 0.974 221 N HN 0.134 nan 8.380 nan 0.000 0.482 222 L N 0.279 121.584 121.223 0.137 0.000 2.468 222 L HA 0.131 4.471 4.340 -0.000 0.000 0.253 222 L C 0.838 177.764 176.870 0.093 0.000 1.237 222 L CA -0.223 54.684 54.840 0.110 0.000 0.823 222 L CB 0.225 42.360 42.059 0.127 0.000 1.124 222 L HN 0.022 nan 8.230 nan 0.000 0.504 223 S N -0.069 115.671 115.700 0.066 0.000 2.559 223 S HA -0.114 4.356 4.470 -0.000 0.000 0.282 223 S C 1.107 175.734 174.600 0.045 0.000 1.336 223 S CA -0.093 58.136 58.200 0.047 0.000 1.037 223 S CB 0.594 63.813 63.200 0.032 0.000 0.853 223 S HN 0.693 nan 8.310 nan 0.000 0.523 224 E N 1.343 121.562 120.200 0.031 0.000 2.268 224 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 224 E C 0.512 177.102 176.600 -0.017 0.000 0.995 224 E CA 0.770 57.178 56.400 0.014 0.000 0.836 224 E CB 0.047 29.754 29.700 0.011 0.000 0.763 224 E HN 0.465 nan 8.360 nan 0.000 0.491 225 N N 0.167 118.859 118.700 -0.012 0.000 2.230 225 N HA 0.054 4.794 4.740 -0.000 0.000 0.202 225 N C -0.803 174.692 175.510 -0.025 0.000 1.119 225 N CA 0.085 53.117 53.050 -0.030 0.000 0.851 225 N CB 1.271 39.745 38.487 -0.021 0.000 0.990 225 N HN -0.062 nan 8.380 nan 0.000 0.497 226 V N 1.511 121.422 119.914 -0.005 0.000 2.465 226 V HA 0.260 4.380 4.120 -0.000 0.000 0.279 226 V C 0.077 176.179 176.094 0.012 0.000 1.045 226 V CA -0.585 61.725 62.300 0.017 0.000 0.938 226 V CB 1.333 33.184 31.823 0.047 0.000 0.986 226 V HN 0.147 nan 8.190 nan 0.000 0.467 227 C N 6.459 125.778 119.300 0.031 0.000 2.364 227 C HA 0.616 5.076 4.460 -0.000 0.000 0.324 227 C C -0.058 175.046 174.990 0.191 0.000 1.234 227 C CA -0.814 58.247 59.018 0.072 0.000 1.417 227 C CB 0.231 27.956 27.740 -0.024 0.000 2.101 227 C HN 0.721 nan 8.230 nan 0.000 0.466 228 I N 3.375 124.072 120.570 0.212 0.000 2.355 228 I HA 0.239 4.409 4.170 -0.000 0.000 0.288 228 I C 1.264 177.449 176.117 0.114 0.000 0.999 228 I CA -0.225 61.165 61.300 0.149 0.000 1.163 228 I CB 1.386 39.462 38.000 0.127 0.000 1.316 228 I HN 0.758 nan 8.210 nan 0.000 0.454 229 K N 4.070 124.389 120.400 -0.136 0.000 2.002 229 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 229 K C -0.290 176.189 176.600 -0.202 0.000 1.048 229 K CA 1.721 57.698 56.287 -0.517 0.000 0.930 229 K CB 0.242 32.266 32.500 -0.794 0.000 0.714 229 K HN 0.874 nan 8.250 nan 0.000 0.438 230 D N -2.373 117.954 120.400 -0.122 0.000 2.671 230 D HA 0.337 4.976 4.640 -0.000 0.000 0.273 230 D C -1.058 175.207 176.300 -0.057 0.000 1.264 230 D CA -0.679 53.289 54.000 -0.052 0.000 0.788 230 D CB 1.045 41.799 40.800 -0.077 0.000 1.324 230 D HN -0.025 nan 8.370 nan 0.000 0.424 231 I N 0.418 120.960 120.570 -0.047 0.000 2.499 231 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 231 I C -0.987 174.982 176.117 -0.247 0.000 1.048 231 I CA -1.260 59.924 61.300 -0.194 0.000 1.062 231 I CB 2.254 40.090 38.000 -0.273 0.000 1.238 231 I HN 0.251 nan 8.210 nan 0.000 0.426 232 V N 6.570 126.315 119.914 -0.282 0.000 2.350 232 V HA 0.353 4.472 4.120 -0.000 0.000 0.276 232 V C -0.475 175.470 176.094 -0.248 0.000 1.028 232 V CA -0.376 61.830 62.300 -0.156 0.000 0.860 232 V CB 0.826 32.605 31.823 -0.074 0.000 0.990 232 V HN 0.363 nan 8.190 nan 0.000 0.453 233 F N 3.493 123.452 119.950 0.016 0.000 2.391 233 F HA 0.512 5.039 4.527 -0.000 0.000 0.359 233 F C 0.803 176.624 175.800 0.036 0.000 1.122 233 F CA -0.239 57.775 58.000 0.023 0.000 1.120 233 F CB 0.891 39.905 39.000 0.023 0.000 1.142 233 F HN 0.484 nan 8.300 nan 0.000 0.483 237 K N 1.442 121.856 120.400 0.024 0.000 2.127 237 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 237 K C 1.792 178.402 176.600 0.017 0.000 1.047 237 K CA 2.044 58.337 56.287 0.011 0.000 0.927 237 K CB -0.532 31.965 32.500 -0.006 0.000 0.716 237 K HN 0.174 nan 8.250 nan 0.000 0.450 238 S N -0.044 115.677 115.700 0.035 0.000 2.402 238 S HA -0.051 4.419 4.470 -0.000 0.000 0.229 238 S C 1.736 176.362 174.600 0.043 0.000 1.021 238 S CA 0.592 58.820 58.200 0.047 0.000 0.974 238 S CB -0.170 63.080 63.200 0.084 0.000 0.800 238 S HN 0.118 nan 8.310 nan 0.000 0.484 239 I N 1.665 122.259 120.570 0.040 0.000 2.151 239 I HA -0.085 4.085 4.170 -0.000 0.000 0.243 239 I C 1.220 177.353 176.117 0.025 0.000 1.080 239 I CA 1.353 62.672 61.300 0.033 0.000 1.339 239 I CB -0.930 37.087 38.000 0.028 0.000 1.039 239 I HN 0.304 nan 8.210 nan 0.000 0.409 240 I N 0.000 120.582 120.570 0.020 0.000 2.984 240 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 240 I CA 0.000 61.309 61.300 0.015 0.000 1.566 240 I CB 0.000 38.007 38.000 0.011 0.000 1.214 240 I HN 0.000 nan 8.210 nan 0.000 0.494