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 3jq7_1_C DATA FIRST_RESID 3 DATA SEQUENCE APAAVVTGAA KRIGRAIAVK LHQTGYRVVI HYHNSAEAAV SLADELNKER DATA SEQUENCE SNTAVVXQAD LTNSNVLPAS CEEIINSCFR AFGRCDVLVN NASAFYPTPL DATA SEQUENCE VXXXXXXXXX GKTVETQVAE LIGTNAIAPF LLTMSFAQRQ XXXXXXXXXX DATA SEQUENCE NLSIVNLCDA MVDQPXMAFS LYNMGKHALV GLTQSAALEL APYGIRVNGV DATA SEQUENCE APGVSLLPXX XXXXXXDKWR RKVPLGRREA SAEQIADAVI FLVSGSAQYI DATA SEQUENCE TGSIIKVDGG LSLVHA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.451 177.584 -0.222 0.000 1.274 3 A CA 0.000 51.921 52.037 -0.193 0.000 0.836 3 A CB 0.000 18.876 19.000 -0.207 0.000 0.831 4 P HA 0.583 nan 4.420 nan 0.000 0.274 4 P C -0.242 176.955 177.300 -0.171 0.000 1.256 4 P CA 0.006 62.947 63.100 -0.265 0.000 0.795 4 P CB 1.363 32.809 31.700 -0.423 0.000 1.038 5 A N 0.172 123.007 122.820 0.025 0.000 2.435 5 A HA 0.751 5.071 4.320 0.000 0.000 0.304 5 A C -1.056 176.639 177.584 0.184 0.000 1.064 5 A CA -0.617 51.439 52.037 0.032 0.000 0.727 5 A CB 1.571 20.536 19.000 -0.058 0.000 1.284 5 A HN 0.623 nan 8.150 nan 0.000 0.415 6 A N 1.014 123.909 122.820 0.124 0.000 2.414 6 A HA 0.695 5.015 4.320 0.000 0.000 0.306 6 A C -1.031 176.595 177.584 0.071 0.000 1.054 6 A CA -0.465 51.593 52.037 0.035 0.000 0.724 6 A CB 1.421 20.294 19.000 -0.212 0.000 1.267 6 A HN 1.190 nan 8.150 nan 0.000 0.418 7 V N 2.461 122.417 119.914 0.070 0.000 2.407 7 V HA 0.423 4.543 4.120 0.000 0.000 0.278 7 V C -0.415 175.698 176.094 0.031 0.000 1.037 7 V CA -0.275 62.074 62.300 0.083 0.000 0.900 7 V CB 1.391 33.271 31.823 0.095 0.000 0.983 7 V HN 0.625 nan 8.190 nan 0.000 0.459 8 V N 4.718 124.667 119.914 0.059 0.000 2.350 8 V HA 0.375 4.496 4.120 0.000 0.000 0.285 8 V C 0.448 176.605 176.094 0.105 0.000 1.014 8 V CA -0.602 61.725 62.300 0.044 0.000 0.831 8 V CB 1.912 33.755 31.823 0.034 0.000 1.000 8 V HN 0.996 nan 8.190 nan 0.000 0.433 9 T N 1.014 115.608 114.554 0.067 0.000 2.899 9 T HA 0.498 4.848 4.350 0.000 0.000 0.295 9 T C 1.119 175.968 174.700 0.247 0.000 1.033 9 T CA 0.374 62.555 62.100 0.135 0.000 1.084 9 T CB 1.310 70.119 68.868 -0.099 0.000 0.979 9 T HN 1.877 nan 8.240 nan 0.000 0.532 10 G N 1.114 110.204 108.800 0.484 0.000 2.356 10 G HA2 -0.067 3.893 3.960 0.000 0.000 0.296 10 G HA3 -0.067 3.893 3.960 0.000 0.000 0.296 10 G C 0.738 175.730 174.900 0.152 0.000 1.022 10 G CA 0.098 45.351 45.100 0.255 0.000 0.961 10 G HN 1.559 nan 8.290 nan 0.000 0.510 11 A N -0.986 121.926 122.820 0.153 0.000 2.251 11 A HA 0.664 4.984 4.320 0.000 0.000 0.209 11 A C 2.393 180.015 177.584 0.063 0.000 1.187 11 A CA 1.348 53.443 52.037 0.097 0.000 0.823 11 A CB -0.142 18.921 19.000 0.105 0.000 0.846 11 A HN 1.680 nan 8.150 nan 0.000 0.486 12 A N -0.211 122.646 122.820 0.061 0.000 1.968 12 A HA 0.148 4.468 4.320 0.000 0.000 0.217 12 A C 1.125 178.711 177.584 0.003 0.000 1.169 12 A CA 0.960 53.007 52.037 0.016 0.000 0.638 12 A CB 0.084 19.081 19.000 -0.006 0.000 0.812 12 A HN 0.432 nan 8.150 nan 0.000 0.446 13 K N -2.311 118.100 120.400 0.018 0.000 2.480 13 K HA 0.588 4.908 4.320 0.000 0.000 0.258 13 K C 0.030 176.636 176.600 0.010 0.000 0.990 13 K CA -0.977 55.315 56.287 0.009 0.000 0.857 13 K CB 2.087 34.595 32.500 0.012 0.000 1.384 13 K HN 0.263 nan 8.250 nan 0.000 0.446 14 R N -0.303 120.197 120.500 0.001 0.000 3.869 14 R HA -0.329 4.011 4.340 0.000 0.000 0.424 14 R C 1.571 177.866 176.300 -0.008 0.000 0.241 14 R CA 1.777 57.873 56.100 -0.007 0.000 1.351 14 R CB -1.536 28.759 30.300 -0.010 0.000 0.979 14 R HN 0.621 nan 8.270 nan 0.000 0.572 15 I N 0.212 120.774 120.570 -0.013 0.000 2.202 15 I HA -0.149 4.021 4.170 0.000 0.000 0.242 15 I C 2.523 178.638 176.117 -0.004 0.000 1.091 15 I CA 1.765 63.055 61.300 -0.016 0.000 1.368 15 I CB -0.564 37.418 38.000 -0.030 0.000 1.058 15 I HN 0.739 nan 8.210 nan 0.000 0.410 16 G N 0.509 109.315 108.800 0.010 0.000 2.442 16 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 16 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 16 G C 1.769 176.682 174.900 0.021 0.000 1.141 16 G CA 0.696 45.810 45.100 0.023 0.000 0.763 16 G HN 0.272 nan 8.290 nan 0.000 0.554 17 R N 0.527 121.037 120.500 0.017 0.000 2.073 17 R HA -0.001 4.339 4.340 0.000 0.000 0.234 17 R C 2.861 179.164 176.300 0.005 0.000 1.134 17 R CA 1.542 57.648 56.100 0.010 0.000 0.952 17 R CB -0.412 29.890 30.300 0.002 0.000 0.850 17 R HN 0.281 nan 8.270 nan 0.000 0.433 18 A N 0.963 123.784 122.820 0.001 0.000 1.933 18 A HA -0.138 4.182 4.320 0.000 0.000 0.218 18 A C 2.149 179.734 177.584 0.002 0.000 1.175 18 A CA 1.408 53.445 52.037 0.001 0.000 0.628 18 A CB -0.473 18.525 19.000 -0.005 0.000 0.814 18 A HN 0.374 nan 8.150 nan 0.000 0.444 19 I N -0.310 120.258 120.570 -0.004 0.000 2.142 19 I HA -0.286 3.884 4.170 0.000 0.000 0.240 19 I C 3.010 179.119 176.117 -0.013 0.000 1.078 19 I CA 1.123 62.414 61.300 -0.015 0.000 1.343 19 I CB -0.385 37.600 38.000 -0.025 0.000 1.046 19 I HN 0.355 nan 8.210 nan 0.000 0.405 20 A N 0.368 123.189 122.820 0.002 0.000 1.908 20 A HA -0.167 4.153 4.320 0.000 0.000 0.218 20 A C 2.439 180.051 177.584 0.047 0.000 1.181 20 A CA 1.908 53.956 52.037 0.019 0.000 0.627 20 A CB -1.022 17.996 19.000 0.029 0.000 0.818 20 A HN 0.249 nan 8.150 nan 0.000 0.445 21 V N -0.060 119.875 119.914 0.035 0.000 2.261 21 V HA -0.276 3.844 4.120 0.000 0.000 0.246 21 V C 2.542 178.689 176.094 0.089 0.000 1.047 21 V CA 2.458 64.791 62.300 0.055 0.000 1.015 21 V CB -0.637 31.201 31.823 0.025 0.000 0.642 21 V HN 0.632 nan 8.190 nan 0.000 0.446 22 K N -0.422 120.009 120.400 0.052 0.000 2.057 22 K HA -0.131 4.189 4.320 0.000 0.000 0.207 22 K C 2.143 178.780 176.600 0.062 0.000 1.049 22 K CA 1.364 57.681 56.287 0.050 0.000 0.931 22 K CB -0.220 32.296 32.500 0.027 0.000 0.714 22 K HN 0.352 nan 8.250 nan 0.000 0.440 23 L N 0.034 121.277 121.223 0.033 0.000 2.012 23 L HA -0.267 4.073 4.340 0.000 0.000 0.210 23 L C 2.746 179.714 176.870 0.163 0.000 1.073 23 L CA 1.527 56.378 54.840 0.018 0.000 0.748 23 L CB -0.708 41.255 42.059 -0.161 0.000 0.891 23 L HN 0.447 nan 8.230 nan 0.000 0.431 24 H N 0.305 119.408 119.070 0.055 0.000 2.352 24 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 24 H C 2.188 177.546 175.328 0.050 0.000 1.097 24 H CA 1.907 57.987 56.048 0.054 0.000 1.311 24 H CB 0.219 29.997 29.762 0.026 0.000 1.377 24 H HN 0.456 nan 8.280 nan 0.000 0.504 25 Q N -0.567 119.302 119.800 0.115 0.000 2.167 25 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 25 Q C 2.012 178.019 176.000 0.012 0.000 0.970 25 Q CA 1.724 57.559 55.803 0.054 0.000 0.855 25 Q CB 0.204 28.986 28.738 0.073 0.000 0.911 25 Q HN 0.391 nan 8.270 nan 0.000 0.438 26 T N -1.217 113.369 114.554 0.052 0.000 3.072 26 T HA 0.052 4.402 4.350 0.000 0.000 0.266 26 T C 1.126 175.819 174.700 -0.011 0.000 1.127 26 T CA 0.958 63.096 62.100 0.063 0.000 1.107 26 T CB 0.183 69.150 68.868 0.164 0.000 0.910 26 T HN 0.589 nan 8.240 nan 0.000 0.513 27 G N -0.008 108.748 108.800 -0.073 0.000 2.175 27 G HA2 -0.179 3.781 3.960 0.000 0.000 0.182 27 G HA3 -0.179 3.781 3.960 0.000 0.000 0.182 27 G C -0.123 174.619 174.900 -0.264 0.000 1.003 27 G CA -0.761 44.220 45.100 -0.199 0.000 0.666 27 G HN 0.469 nan 8.290 nan 0.000 0.506 28 Y N 1.227 121.412 120.300 -0.192 0.000 2.336 28 Y HA 0.575 5.125 4.550 0.000 0.000 0.331 28 Y C 1.518 177.262 175.900 -0.259 0.000 1.211 28 Y CA -0.107 57.878 58.100 -0.191 0.000 1.346 28 Y CB 0.553 38.943 38.460 -0.117 0.000 1.271 28 Y HN 0.099 nan 8.280 nan 0.000 0.538 29 R N 1.304 121.668 120.500 -0.226 0.000 2.410 29 R HA 0.589 4.929 4.340 0.000 0.000 0.288 29 R C -1.303 174.776 176.300 -0.368 0.000 1.051 29 R CA -0.654 55.128 56.100 -0.530 0.000 1.021 29 R CB 0.974 30.493 30.300 -1.301 0.000 1.032 29 R HN 0.355 nan 8.270 nan 0.000 0.481 30 V N 2.883 122.727 119.914 -0.118 0.000 2.709 30 V HA 0.263 4.383 4.120 0.000 0.000 0.308 30 V C -0.400 175.892 176.094 0.330 0.000 1.062 30 V CA -0.932 61.443 62.300 0.125 0.000 0.901 30 V CB 2.289 34.189 31.823 0.129 0.000 1.003 30 V HN 0.441 nan 8.190 nan 0.000 0.425 31 V N 5.672 125.773 119.914 0.311 0.000 2.364 31 V HA 0.412 4.532 4.120 0.000 0.000 0.272 31 V C -0.004 176.210 176.094 0.201 0.000 1.036 31 V CA -0.207 62.256 62.300 0.272 0.000 0.880 31 V CB 1.256 33.217 31.823 0.231 0.000 0.991 31 V HN 0.670 nan 8.190 nan 0.000 0.460 32 I N 5.964 126.650 120.570 0.193 0.000 2.281 32 I HA 0.231 4.401 4.170 0.000 0.000 0.293 32 I C 0.573 176.838 176.117 0.245 0.000 1.085 32 I CA -0.085 61.323 61.300 0.180 0.000 1.257 32 I CB 0.097 38.175 38.000 0.130 0.000 1.430 32 I HN 0.658 nan 8.210 nan 0.000 0.489 33 H N 8.103 127.262 119.070 0.148 0.000 2.562 33 H HA 0.318 4.874 4.556 0.000 0.000 0.352 33 H C -1.476 173.977 175.328 0.207 0.000 1.125 33 H CA -0.151 55.968 56.048 0.119 0.000 1.379 33 H CB 1.158 30.948 29.762 0.047 0.000 1.464 33 H HN 0.568 nan 8.280 nan 0.000 0.563 34 Y N 1.671 121.431 120.300 -0.900 0.000 2.597 34 Y HA 0.254 4.804 4.550 0.000 0.000 0.340 34 Y C 0.110 175.700 175.900 -0.517 0.000 1.097 34 Y CA -0.956 56.785 58.100 -0.597 0.000 1.037 34 Y CB 1.103 39.436 38.460 -0.211 0.000 1.305 34 Y HN 0.713 nan 8.280 nan 0.000 0.463 35 H N 0.479 119.429 119.070 -0.199 0.000 2.334 35 H HA 0.233 4.790 4.556 0.000 0.000 0.307 35 H C 0.190 175.574 175.328 0.093 0.000 1.092 35 H CA 0.501 56.506 56.048 -0.071 0.000 1.567 35 H CB 0.583 30.368 29.762 0.037 0.000 1.505 35 H HN 0.740 nan 8.280 nan 0.000 0.637 36 N N 0.381 119.047 118.700 -0.056 0.000 2.388 36 N HA 0.019 4.759 4.740 0.000 0.000 0.176 36 N C 0.186 175.713 175.510 0.028 0.000 1.062 36 N CA 0.278 53.264 53.050 -0.106 0.000 0.895 36 N CB 0.666 39.047 38.487 -0.176 0.000 1.018 36 N HN 0.053 nan 8.380 nan 0.000 0.456 37 S N 1.205 116.953 115.700 0.079 0.000 3.513 37 S HA 0.330 4.800 4.470 0.000 0.000 0.209 37 S C 1.401 175.850 174.600 -0.251 0.000 1.446 37 S CA -0.349 57.830 58.200 -0.036 0.000 1.150 37 S CB 0.265 63.458 63.200 -0.011 0.000 1.266 37 S HN 0.310 nan 8.310 nan 0.000 0.502 38 A N 1.863 124.494 122.820 -0.314 0.000 1.883 38 A HA -0.195 4.125 4.320 0.000 0.000 0.217 38 A C 2.063 179.371 177.584 -0.461 0.000 1.186 38 A CA 1.732 53.357 52.037 -0.687 0.000 0.624 38 A CB -0.465 18.383 19.000 -0.254 0.000 0.822 38 A HN 0.637 nan 8.150 nan 0.000 0.444 39 E N -0.247 119.809 120.200 -0.240 0.000 2.058 39 E HA -0.141 4.209 4.350 0.000 0.000 0.194 39 E C 2.146 178.650 176.600 -0.160 0.000 0.997 39 E CA 1.230 57.534 56.400 -0.160 0.000 0.801 39 E CB -0.309 29.331 29.700 -0.099 0.000 0.746 39 E HN 0.521 nan 8.360 nan 0.000 0.450 40 A N 1.097 123.825 122.820 -0.154 0.000 1.902 40 A HA -0.122 4.198 4.320 0.000 0.000 0.217 40 A C 2.391 179.887 177.584 -0.147 0.000 1.181 40 A CA 1.931 53.895 52.037 -0.120 0.000 0.623 40 A CB -0.826 18.123 19.000 -0.084 0.000 0.818 40 A HN 0.442 nan 8.150 nan 0.000 0.443 41 A N -0.595 122.074 122.820 -0.252 0.000 1.873 41 A HA 0.007 4.327 4.320 0.000 0.000 0.215 41 A C 2.228 179.707 177.584 -0.175 0.000 1.186 41 A CA 1.785 53.678 52.037 -0.240 0.000 0.616 41 A CB -0.963 17.741 19.000 -0.494 0.000 0.823 41 A HN 0.404 nan 8.150 nan 0.000 0.442 42 V N -0.534 119.250 119.914 -0.218 0.000 2.343 42 V HA -0.208 3.912 4.120 0.000 0.000 0.247 42 V C 2.767 178.810 176.094 -0.086 0.000 1.051 42 V CA 2.239 64.464 62.300 -0.126 0.000 1.036 42 V CB -0.816 30.932 31.823 -0.124 0.000 0.654 42 V HN 0.621 nan 8.190 nan 0.000 0.451 43 S N -0.205 115.440 115.700 -0.092 0.000 2.370 43 S HA -0.209 4.262 4.470 0.000 0.000 0.226 43 S C 1.929 176.494 174.600 -0.059 0.000 1.033 43 S CA 2.066 60.227 58.200 -0.066 0.000 1.011 43 S CB -0.355 62.806 63.200 -0.064 0.000 0.852 43 S HN 0.449 nan 8.310 nan 0.000 0.457 44 L N 1.789 122.974 121.223 -0.063 0.000 2.017 44 L HA 0.090 4.430 4.340 0.000 0.000 0.208 44 L C 2.424 179.253 176.870 -0.069 0.000 1.073 44 L CA 2.186 56.990 54.840 -0.060 0.000 0.745 44 L CB -1.278 40.752 42.059 -0.048 0.000 0.894 44 L HN 0.284 nan 8.230 nan 0.000 0.432 45 A N -0.693 122.096 122.820 -0.052 0.000 1.908 45 A HA -0.260 4.060 4.320 0.000 0.000 0.218 45 A C 2.030 179.588 177.584 -0.043 0.000 1.181 45 A CA 2.046 54.062 52.037 -0.036 0.000 0.627 45 A CB -0.977 18.022 19.000 -0.002 0.000 0.818 45 A HN 0.545 nan 8.150 nan 0.000 0.445 46 D N -0.767 119.610 120.400 -0.039 0.000 2.092 46 D HA -0.160 4.480 4.640 0.000 0.000 0.193 46 D C 1.938 178.216 176.300 -0.037 0.000 0.994 46 D CA 1.521 55.504 54.000 -0.029 0.000 0.828 46 D CB -0.399 40.384 40.800 -0.029 0.000 0.963 46 D HN 0.684 nan 8.370 nan 0.000 0.450 47 E N 0.022 120.191 120.200 -0.051 0.000 2.085 47 E HA -0.156 4.194 4.350 0.000 0.000 0.194 47 E C 2.293 178.842 176.600 -0.085 0.000 0.994 47 E CA 0.675 57.042 56.400 -0.054 0.000 0.801 47 E CB -0.050 29.617 29.700 -0.054 0.000 0.743 47 E HN 0.238 nan 8.360 nan 0.000 0.453 48 L N 0.738 121.860 121.223 -0.168 0.000 2.072 48 L HA -0.142 4.198 4.340 0.000 0.000 0.205 48 L C 2.210 178.984 176.870 -0.160 0.000 1.079 48 L CA 0.681 55.297 54.840 -0.373 0.000 0.752 48 L CB -0.481 41.162 42.059 -0.693 0.000 0.906 48 L HN 0.143 nan 8.230 nan 0.000 0.436 49 N N 0.411 119.076 118.700 -0.057 0.000 2.381 49 N HA -0.174 4.566 4.740 0.000 0.000 0.182 49 N C 1.759 177.292 175.510 0.039 0.000 1.025 49 N CA 0.993 54.062 53.050 0.032 0.000 0.888 49 N CB 0.002 38.513 38.487 0.039 0.000 0.965 49 N HN 0.300 nan 8.380 nan 0.000 0.438 50 K N 1.114 121.523 120.400 0.016 0.000 2.103 50 K HA -0.097 4.223 4.320 0.000 0.000 0.204 50 K C 1.811 178.434 176.600 0.039 0.000 1.052 50 K CA 0.878 57.178 56.287 0.022 0.000 0.945 50 K CB 0.116 32.620 32.500 0.008 0.000 0.722 50 K HN -0.096 nan 8.250 nan 0.000 0.443 51 E N 0.536 120.770 120.200 0.056 0.000 2.031 51 E HA -0.070 4.280 4.350 0.000 0.000 0.193 51 E C -0.317 176.349 176.600 0.111 0.000 0.994 51 E CA 1.359 57.817 56.400 0.097 0.000 0.800 51 E CB 0.307 30.101 29.700 0.157 0.000 0.752 51 E HN 0.108 nan 8.360 nan 0.000 0.447 52 R N -0.149 120.443 120.500 0.153 0.000 2.515 52 R HA 0.376 4.716 4.340 0.000 0.000 0.291 52 R C -1.056 175.313 176.300 0.115 0.000 1.046 52 R CA -0.432 55.735 56.100 0.112 0.000 0.914 52 R CB 2.102 32.451 30.300 0.083 0.000 1.191 52 R HN -0.069 nan 8.270 nan 0.000 0.435 53 S N 2.070 117.816 115.700 0.077 0.000 2.560 53 S HA 0.001 4.471 4.470 0.000 0.000 0.284 53 S C 0.378 175.038 174.600 0.100 0.000 1.327 53 S CA -0.075 58.170 58.200 0.076 0.000 1.055 53 S CB 0.141 63.373 63.200 0.054 0.000 0.868 53 S HN 0.774 nan 8.310 nan 0.000 0.506 54 N N -0.084 118.686 118.700 0.116 0.000 2.740 54 N HA -0.173 4.567 4.740 0.000 0.000 0.248 54 N C 0.497 176.161 175.510 0.258 0.000 1.062 54 N CA 1.042 54.190 53.050 0.163 0.000 0.704 54 N CB -1.655 36.912 38.487 0.132 0.000 0.968 54 N HN 0.792 nan 8.380 nan 0.000 0.547 55 T N -4.872 109.826 114.554 0.241 0.000 3.040 55 T HA 0.625 4.975 4.350 0.000 0.000 0.266 55 T C 0.301 175.160 174.700 0.265 0.000 1.005 55 T CA 0.228 62.456 62.100 0.213 0.000 0.906 55 T CB 0.766 69.750 68.868 0.195 0.000 1.082 55 T HN 0.466 nan 8.240 nan 0.000 0.531 56 A N 1.387 124.394 122.820 0.312 0.000 2.408 56 A HA 0.787 5.107 4.320 0.000 0.000 0.295 56 A C -0.523 177.214 177.584 0.255 0.000 1.040 56 A CA -0.730 51.471 52.037 0.274 0.000 0.707 56 A CB 1.733 20.773 19.000 0.068 0.000 1.235 56 A HN 0.915 nan 8.150 nan 0.000 0.418 57 V N 0.648 120.726 119.914 0.273 0.000 3.074 57 V HA 0.953 5.074 4.120 0.000 0.000 0.314 57 V C 0.151 176.332 176.094 0.145 0.000 1.117 57 V CA -0.313 62.071 62.300 0.140 0.000 1.014 57 V CB 1.120 32.954 31.823 0.019 0.000 1.057 57 V HN 1.691 nan 8.190 nan 0.000 0.438 61 A N 3.039 125.793 122.820 -0.110 0.000 2.532 61 A HA 0.477 4.797 4.320 0.000 0.000 0.296 61 A C -1.525 176.133 177.584 0.123 0.000 1.058 61 A CA -0.638 51.443 52.037 0.073 0.000 0.729 61 A CB 1.489 20.547 19.000 0.097 0.000 1.285 61 A HN 0.578 nan 8.150 nan 0.000 0.396 62 D N 1.798 122.201 120.400 0.005 0.000 2.390 62 D HA 0.320 4.960 4.640 0.000 0.000 0.249 62 D C 0.516 176.711 176.300 -0.175 0.000 1.144 62 D CA 0.053 53.877 54.000 -0.293 0.000 0.880 62 D CB 0.756 41.426 40.800 -0.217 0.000 1.182 62 D HN 0.407 nan 8.370 nan 0.000 0.451 63 L N 2.617 123.716 121.223 -0.206 0.000 2.640 63 L HA 0.104 4.444 4.340 0.000 0.000 0.230 63 L C 0.754 177.583 176.870 -0.068 0.000 1.123 63 L CA -0.123 54.658 54.840 -0.098 0.000 0.900 63 L CB -0.059 41.959 42.059 -0.069 0.000 1.146 63 L HN 0.322 nan 8.230 nan 0.000 0.484 64 T N 1.156 115.658 114.554 -0.087 0.000 2.903 64 T HA -0.130 4.220 4.350 0.000 0.000 0.299 64 T C 0.496 175.191 174.700 -0.009 0.000 1.041 64 T CA 0.161 62.245 62.100 -0.027 0.000 1.138 64 T CB 0.071 68.928 68.868 -0.018 0.000 1.040 64 T HN 0.143 nan 8.240 nan 0.000 0.524 65 N N 2.132 120.836 118.700 0.008 0.000 2.411 65 N HA 0.209 4.949 4.740 0.000 0.000 0.261 65 N C -0.213 175.304 175.510 0.012 0.000 1.248 65 N CA 0.410 53.467 53.050 0.012 0.000 0.885 65 N CB 0.229 38.724 38.487 0.013 0.000 1.062 65 N HN 0.818 nan 8.380 nan 0.000 0.471 66 S N 1.997 117.705 115.700 0.012 0.000 2.655 66 S HA 0.236 4.706 4.470 0.000 0.000 0.266 66 S C 0.666 175.274 174.600 0.014 0.000 1.149 66 S CA -0.666 57.541 58.200 0.012 0.000 0.818 66 S CB 0.170 63.376 63.200 0.011 0.000 1.130 66 S HN 0.554 nan 8.310 nan 0.000 0.476 67 N N 0.856 119.564 118.700 0.012 0.000 2.289 67 N HA -0.135 4.605 4.740 0.000 0.000 0.184 67 N C 1.691 177.208 175.510 0.012 0.000 1.016 67 N CA 1.969 55.027 53.050 0.012 0.000 0.872 67 N CB -1.035 37.458 38.487 0.010 0.000 0.973 67 N HN 1.166 nan 8.380 nan 0.000 0.433 68 V N -2.822 117.097 119.914 0.010 0.000 3.608 68 V HA 0.185 4.305 4.120 0.000 0.000 0.269 68 V C 2.137 178.234 176.094 0.004 0.000 1.245 68 V CA 0.008 62.312 62.300 0.007 0.000 1.138 68 V CB -0.718 31.110 31.823 0.007 0.000 0.841 68 V HN 0.059 nan 8.190 nan 0.000 0.451 69 L N 1.663 122.890 121.223 0.006 0.000 2.043 69 L HA 0.010 4.351 4.340 0.000 0.000 0.212 69 L C -0.004 176.869 176.870 0.003 0.000 1.075 69 L CA 2.683 57.524 54.840 0.002 0.000 0.752 69 L CB -1.639 40.425 42.059 0.010 0.000 0.891 69 L HN 0.295 nan 8.230 nan 0.000 0.432 70 P HA -0.157 nan 4.420 nan 0.000 0.215 70 P C 1.559 178.854 177.300 -0.007 0.000 1.153 70 P CA 2.039 65.143 63.100 0.006 0.000 0.853 70 P CB -0.201 31.509 31.700 0.017 0.000 0.788 71 A N -0.624 122.194 122.820 -0.005 0.000 1.902 71 A HA -0.167 4.153 4.320 0.000 0.000 0.217 71 A C 2.324 179.902 177.584 -0.009 0.000 1.181 71 A CA 2.141 54.173 52.037 -0.008 0.000 0.623 71 A CB -1.537 17.460 19.000 -0.004 0.000 0.818 71 A HN 0.134 nan 8.150 nan 0.000 0.443 72 S N -0.618 115.077 115.700 -0.009 0.000 2.359 72 S HA -0.216 4.254 4.470 0.000 0.000 0.224 72 S C 1.953 176.540 174.600 -0.022 0.000 1.035 72 S CA 1.519 59.712 58.200 -0.012 0.000 1.018 72 S CB -0.787 62.404 63.200 -0.015 0.000 0.876 72 S HN 0.724 nan 8.310 nan 0.000 0.448 73 C N 1.431 120.712 119.300 -0.030 0.000 2.446 73 C HA -0.028 4.432 4.460 0.000 0.000 0.277 73 C C 2.703 177.682 174.990 -0.020 0.000 1.275 73 C CA 0.567 59.560 59.018 -0.040 0.000 1.727 73 C CB -1.204 26.509 27.740 -0.046 0.000 2.010 73 C HN 0.681 nan 8.230 nan 0.000 0.486 74 E N 0.799 120.989 120.200 -0.018 0.000 2.118 74 E HA -0.213 4.137 4.350 0.000 0.000 0.195 74 E C 1.947 178.551 176.600 0.005 0.000 0.992 74 E CA 1.222 57.615 56.400 -0.013 0.000 0.804 74 E CB 0.023 29.709 29.700 -0.024 0.000 0.741 74 E HN 0.569 nan 8.360 nan 0.000 0.458 75 E N 0.077 120.280 120.200 0.005 0.000 2.230 75 E HA -0.082 4.268 4.350 0.000 0.000 0.192 75 E C 2.165 178.784 176.600 0.032 0.000 0.987 75 E CA 0.397 56.806 56.400 0.015 0.000 0.841 75 E CB -0.023 29.681 29.700 0.007 0.000 0.783 75 E HN 0.443 nan 8.360 nan 0.000 0.481 76 I N 1.052 121.638 120.570 0.026 0.000 2.179 76 I HA -0.253 3.917 4.170 0.000 0.000 0.242 76 I C 2.148 178.314 176.117 0.082 0.000 1.088 76 I CA 0.781 62.105 61.300 0.040 0.000 1.357 76 I CB -0.179 37.813 38.000 -0.014 0.000 1.051 76 I HN 0.055 nan 8.210 nan 0.000 0.409 77 I N 0.731 121.360 120.570 0.098 0.000 2.226 77 I HA -0.281 3.889 4.170 0.000 0.000 0.245 77 I C 2.305 178.574 176.117 0.254 0.000 1.100 77 I CA 1.572 62.983 61.300 0.185 0.000 1.374 77 I CB -1.744 36.369 38.000 0.188 0.000 1.057 77 I HN 0.330 nan 8.210 nan 0.000 0.413 78 N N 1.184 119.981 118.700 0.161 0.000 2.104 78 N HA -0.206 4.534 4.740 0.000 0.000 0.190 78 N C 2.075 177.670 175.510 0.142 0.000 1.024 78 N CA 1.997 55.136 53.050 0.148 0.000 0.853 78 N CB -0.118 38.399 38.487 0.050 0.000 1.008 78 N HN 0.411 nan 8.380 nan 0.000 0.424 79 S N -1.081 114.671 115.700 0.086 0.000 2.383 79 S HA -0.194 4.276 4.470 0.000 0.000 0.229 79 S C 2.522 177.124 174.600 0.002 0.000 1.030 79 S CA 1.222 59.442 58.200 0.033 0.000 1.002 79 S CB -1.258 61.959 63.200 0.030 0.000 0.829 79 S HN 0.531 nan 8.310 nan 0.000 0.467 80 C N 0.476 119.816 119.300 0.067 0.000 2.453 80 C HA 0.118 4.578 4.460 0.000 0.000 0.277 80 C C 2.314 177.282 174.990 -0.038 0.000 1.262 80 C CA 0.681 59.726 59.018 0.044 0.000 1.718 80 C CB -1.850 25.926 27.740 0.060 0.000 2.031 80 C HN 0.636 nan 8.230 nan 0.000 0.480 81 F N 1.153 121.120 119.950 0.029 0.000 2.134 81 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 81 F C 2.677 178.461 175.800 -0.027 0.000 1.097 81 F CA 1.825 59.831 58.000 0.009 0.000 1.264 81 F CB -0.491 38.500 39.000 -0.016 0.000 1.001 81 F HN 0.181 nan 8.300 nan 0.000 0.479 82 R N 0.011 120.579 120.500 0.112 0.000 2.073 82 R HA -0.151 4.189 4.340 0.000 0.000 0.234 82 R C 2.427 178.666 176.300 -0.101 0.000 1.134 82 R CA 1.414 57.519 56.100 0.008 0.000 0.952 82 R CB -0.893 29.399 30.300 -0.014 0.000 0.850 82 R HN 0.305 nan 8.270 nan 0.000 0.433 83 A N 0.009 122.664 122.820 -0.276 0.000 1.897 83 A HA -0.039 4.281 4.320 0.000 0.000 0.215 83 A C 1.562 178.818 177.584 -0.545 0.000 1.181 83 A CA 1.043 52.718 52.037 -0.604 0.000 0.620 83 A CB -0.138 18.159 19.000 -1.172 0.000 0.821 83 A HN 0.317 nan 8.150 nan 0.000 0.443 84 F N -2.301 117.650 119.950 0.002 0.000 2.767 84 F HA 0.380 4.907 4.527 -0.000 0.000 0.323 84 F C 1.674 177.454 175.800 -0.034 0.000 1.091 84 F CA 0.323 58.310 58.000 -0.021 0.000 1.192 84 F CB 0.760 39.736 39.000 -0.039 0.000 1.056 84 F HN 0.350 nan 8.300 nan 0.000 0.571 85 G N 2.192 111.060 108.800 0.114 0.000 2.148 85 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 85 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 85 G C 0.087 175.039 174.900 0.087 0.000 0.981 85 G CA 0.370 45.544 45.100 0.125 0.000 0.670 85 G HN 0.541 nan 8.290 nan 0.000 0.528 86 R N -2.483 117.918 120.500 -0.165 0.000 2.709 86 R HA 0.615 4.955 4.340 0.000 0.000 0.270 86 R C -1.549 174.253 176.300 -0.830 0.000 1.038 86 R CA -0.461 55.371 56.100 -0.446 0.000 0.872 86 R CB 0.680 30.902 30.300 -0.129 0.000 1.259 86 R HN 0.722 nan 8.270 nan 0.000 0.473 87 C N 1.904 120.630 119.300 -0.956 0.000 2.571 87 C HA 0.413 4.873 4.460 0.000 0.000 0.343 87 C C -0.218 174.692 174.990 -0.134 0.000 1.082 87 C CA -0.317 58.400 59.018 -0.501 0.000 1.339 87 C CB 0.399 27.794 27.740 -0.575 0.000 1.893 87 C HN 1.018 nan 8.230 nan 0.000 0.445 88 D N 2.160 122.613 120.400 0.088 0.000 2.324 88 D HA 0.189 4.830 4.640 0.000 0.000 0.212 88 D C 0.037 176.575 176.300 0.397 0.000 0.984 88 D CA 0.750 54.885 54.000 0.225 0.000 0.885 88 D CB 0.491 41.405 40.800 0.190 0.000 0.996 88 D HN 0.374 nan 8.370 nan 0.000 0.505 89 V N 1.258 121.360 119.914 0.313 0.000 2.686 89 V HA 0.393 4.513 4.120 0.000 0.000 0.306 89 V C -1.470 174.620 176.094 -0.006 0.000 1.065 89 V CA -0.995 61.351 62.300 0.078 0.000 0.894 89 V CB 2.583 34.344 31.823 -0.103 0.000 1.004 89 V HN -0.036 nan 8.190 nan 0.000 0.424 90 L N 6.236 127.294 121.223 -0.274 0.000 2.325 90 L HA 0.765 5.105 4.340 0.000 0.000 0.281 90 L C -0.802 175.936 176.870 -0.220 0.000 1.004 90 L CA -0.102 54.585 54.840 -0.256 0.000 0.823 90 L CB 1.840 43.615 42.059 -0.474 0.000 1.236 90 L HN 0.428 nan 8.230 nan 0.000 0.415 91 V N 5.208 125.041 119.914 -0.135 0.000 2.334 91 V HA 0.452 4.572 4.120 0.000 0.000 0.281 91 V C -0.194 175.850 176.094 -0.082 0.000 1.016 91 V CA -0.691 61.542 62.300 -0.112 0.000 0.832 91 V CB 1.197 32.966 31.823 -0.090 0.000 0.999 91 V HN 0.711 nan 8.190 nan 0.000 0.439 92 N N 4.049 122.697 118.700 -0.086 0.000 2.602 92 N HA 0.132 4.872 4.740 0.000 0.000 0.238 92 N C 0.690 176.178 175.510 -0.037 0.000 1.084 92 N CA 0.074 53.085 53.050 -0.064 0.000 0.952 92 N CB 0.961 39.407 38.487 -0.070 0.000 1.244 92 N HN 0.802 nan 8.380 nan 0.000 0.512 93 N N 1.272 119.964 118.700 -0.014 0.000 2.463 93 N HA 0.062 4.802 4.740 0.000 0.000 0.183 93 N C 0.238 175.770 175.510 0.037 0.000 1.064 93 N CA -0.189 52.865 53.050 0.007 0.000 0.879 93 N CB 0.310 38.804 38.487 0.012 0.000 1.148 93 N HN 0.363 nan 8.380 nan 0.000 0.451 94 A N 0.259 123.113 122.820 0.058 0.000 2.565 94 A HA 0.390 4.710 4.320 0.000 0.000 0.237 94 A C 0.012 177.649 177.584 0.089 0.000 1.053 94 A CA 0.460 52.556 52.037 0.100 0.000 0.755 94 A CB -0.108 18.965 19.000 0.123 0.000 0.980 94 A HN 0.287 nan 8.150 nan 0.000 0.506 95 S N 0.723 116.496 115.700 0.122 0.000 2.584 95 S HA 0.563 5.033 4.470 0.000 0.000 0.280 95 S C -0.511 174.212 174.600 0.205 0.000 1.162 95 S CA 0.063 58.354 58.200 0.151 0.000 0.951 95 S CB 0.724 64.016 63.200 0.152 0.000 1.108 95 S HN 1.981 nan 8.310 nan 0.000 0.464 96 A N 3.588 126.541 122.820 0.220 0.000 2.316 96 A HA 0.839 5.160 4.320 0.000 0.000 0.284 96 A C -0.804 176.962 177.584 0.304 0.000 1.115 96 A CA -0.359 51.831 52.037 0.253 0.000 0.812 96 A CB 0.241 19.364 19.000 0.206 0.000 1.064 96 A HN 1.239 nan 8.150 nan 0.000 0.489 97 F N 3.186 123.188 119.950 0.087 0.000 2.787 97 F HA 0.576 5.103 4.527 -0.001 0.000 0.340 97 F C -1.437 174.455 175.800 0.152 0.000 1.232 97 F CA -0.436 57.539 58.000 -0.042 0.000 1.051 97 F CB 1.200 40.116 39.000 -0.141 0.000 1.330 97 F HN 0.795 nan 8.300 nan 0.000 0.522 98 Y N 4.010 124.061 120.300 -0.415 0.000 2.687 98 Y HA 0.607 5.157 4.550 0.001 0.000 0.338 98 Y C -3.303 172.065 175.900 -0.887 0.000 1.189 98 Y CA -2.699 55.105 58.100 -0.493 0.000 1.097 98 Y CB 0.363 38.687 38.460 -0.226 0.000 1.342 98 Y HN 0.262 nan 8.280 nan 0.000 0.461 99 P HA 0.252 nan 4.420 nan 0.000 0.275 99 P C -0.437 176.612 177.300 -0.418 0.000 1.228 99 P CA -0.099 62.261 63.100 -1.232 0.000 0.786 99 P CB 1.359 32.543 31.700 -0.861 0.000 0.927 100 T N -1.107 113.247 114.554 -0.335 0.000 3.305 100 T HA 0.412 4.762 4.350 0.000 0.000 0.348 100 T C -2.741 171.902 174.700 -0.096 0.000 1.394 100 T CA -2.243 59.784 62.100 -0.122 0.000 1.549 100 T CB -0.093 68.735 68.868 -0.067 0.000 0.962 100 T HN 0.109 nan 8.240 nan 0.000 0.609 101 P HA 0.226 nan 4.420 nan 0.000 0.266 101 P C 0.856 178.142 177.300 -0.024 0.000 1.195 101 P CA -0.479 62.592 63.100 -0.048 0.000 0.768 101 P CB 0.821 32.497 31.700 -0.040 0.000 0.838 102 L N 1.343 122.561 121.223 -0.009 0.000 2.179 102 L HA 0.005 4.345 4.340 0.000 0.000 0.208 102 L C 0.985 177.854 176.870 -0.003 0.000 1.096 102 L CA 0.797 55.636 54.840 -0.003 0.000 0.779 102 L CB -0.169 41.893 42.059 0.004 0.000 0.922 102 L HN 0.183 nan 8.230 nan 0.000 0.443 114 K N 1.173 121.529 120.400 -0.073 0.000 2.448 114 K HA 0.371 4.691 4.320 0.000 0.000 0.278 114 K C 1.067 177.658 176.600 -0.014 0.000 1.009 114 K CA 0.432 56.692 56.287 -0.044 0.000 0.995 114 K CB 0.506 32.968 32.500 -0.062 0.000 0.917 114 K HN 0.719 nan 8.250 nan 0.000 0.481 115 T N -0.862 113.692 114.554 0.000 0.000 2.903 115 T HA -0.040 4.310 4.350 0.000 0.000 0.314 115 T C 1.297 176.011 174.700 0.022 0.000 1.078 115 T CA -0.716 61.389 62.100 0.008 0.000 1.114 115 T CB 1.095 69.969 68.868 0.010 0.000 0.987 115 T HN 0.329 nan 8.240 nan 0.000 0.548 116 V N 2.076 122.002 119.914 0.019 0.000 2.392 116 V HA -0.174 3.946 4.120 0.000 0.000 0.249 116 V C 2.817 178.930 176.094 0.031 0.000 1.059 116 V CA 2.462 64.777 62.300 0.026 0.000 1.051 116 V CB -0.962 30.870 31.823 0.014 0.000 0.658 116 V HN 1.040 nan 8.190 nan 0.000 0.455 117 E N -0.919 119.295 120.200 0.024 0.000 2.153 117 E HA -0.205 4.146 4.350 0.000 0.000 0.194 117 E C 1.974 178.596 176.600 0.036 0.000 0.988 117 E CA 1.878 58.292 56.400 0.024 0.000 0.811 117 E CB -0.969 28.741 29.700 0.016 0.000 0.746 117 E HN 0.614 nan 8.360 nan 0.000 0.466 118 T N 1.667 116.248 114.554 0.045 0.000 2.812 118 T HA -0.116 4.234 4.350 0.000 0.000 0.264 118 T C 1.962 176.726 174.700 0.107 0.000 1.042 118 T CA 1.451 63.590 62.100 0.063 0.000 1.140 118 T CB -0.139 68.761 68.868 0.053 0.000 0.870 118 T HN 0.260 nan 8.240 nan 0.000 0.445 119 Q N 0.502 120.378 119.800 0.126 0.000 2.096 119 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 119 Q C 2.549 178.605 176.000 0.095 0.000 0.982 119 Q CA 1.238 57.157 55.803 0.193 0.000 0.850 119 Q CB -0.561 28.288 28.738 0.184 0.000 0.901 119 Q HN 0.336 nan 8.270 nan 0.000 0.422 120 V N 1.115 121.062 119.914 0.055 0.000 2.255 120 V HA -0.310 3.810 4.120 0.000 0.000 0.247 120 V C 2.325 178.437 176.094 0.029 0.000 1.051 120 V CA 1.917 64.233 62.300 0.026 0.000 1.018 120 V CB -1.081 30.752 31.823 0.016 0.000 0.641 120 V HN 0.438 nan 8.190 nan 0.000 0.445 121 A N -0.691 122.153 122.820 0.040 0.000 1.940 121 A HA -0.265 4.056 4.320 0.000 0.000 0.219 121 A C 2.190 179.802 177.584 0.046 0.000 1.176 121 A CA 2.134 54.193 52.037 0.037 0.000 0.631 121 A CB -0.424 18.599 19.000 0.038 0.000 0.814 121 A HN 0.657 nan 8.150 nan 0.000 0.446 122 E N -0.512 119.736 120.200 0.079 0.000 2.033 122 E HA -0.008 4.342 4.350 0.000 0.000 0.189 122 E C 1.966 178.600 176.600 0.057 0.000 0.979 122 E CA 0.924 57.384 56.400 0.099 0.000 0.802 122 E CB -0.201 29.625 29.700 0.211 0.000 0.763 122 E HN 0.582 nan 8.360 nan 0.000 0.449 123 L N 0.790 122.018 121.223 0.009 0.000 2.217 123 L HA -0.102 4.238 4.340 0.000 0.000 0.211 123 L C 2.071 178.935 176.870 -0.010 0.000 1.107 123 L CA 0.360 55.180 54.840 -0.034 0.000 0.783 123 L CB -0.040 41.944 42.059 -0.125 0.000 0.919 123 L HN 0.210 nan 8.230 nan 0.000 0.442 124 I N -0.853 119.713 120.570 -0.007 0.000 2.810 124 I HA 0.056 4.226 4.170 0.000 0.000 0.262 124 I C 2.565 178.680 176.117 -0.003 0.000 1.131 124 I CA 1.080 62.371 61.300 -0.014 0.000 1.453 124 I CB -1.715 36.275 38.000 -0.018 0.000 1.161 124 I HN 0.115 nan 8.210 nan 0.000 0.444 125 G N 1.683 110.488 108.800 0.009 0.000 2.480 125 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 125 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 125 G C 1.745 176.654 174.900 0.015 0.000 1.200 125 G CA 2.111 47.220 45.100 0.014 0.000 0.782 125 G HN 0.441 nan 8.290 nan 0.000 0.554 126 T N -1.253 113.314 114.554 0.021 0.000 2.821 126 T HA -0.073 4.277 4.350 0.000 0.000 0.267 126 T C 2.080 176.794 174.700 0.023 0.000 1.046 126 T CA 1.507 63.622 62.100 0.024 0.000 1.139 126 T CB -0.269 68.632 68.868 0.054 0.000 0.871 126 T HN 0.188 nan 8.240 nan 0.000 0.454 127 N N 1.046 119.759 118.700 0.020 0.000 2.416 127 N HA 0.265 5.005 4.740 0.000 0.000 0.177 127 N C 1.618 177.119 175.510 -0.016 0.000 1.036 127 N CA 1.106 54.156 53.050 -0.000 0.000 0.901 127 N CB 0.251 38.719 38.487 -0.031 0.000 0.976 127 N HN 0.682 nan 8.380 nan 0.000 0.444 128 A N -0.290 122.528 122.820 -0.003 0.000 1.773 128 A HA 0.204 4.524 4.320 0.000 0.000 0.210 128 A C 1.633 179.248 177.584 0.051 0.000 1.775 128 A CA -0.124 51.916 52.037 0.005 0.000 1.157 128 A CB 0.079 19.066 19.000 -0.022 0.000 1.119 128 A HN -0.035 nan 8.150 nan 0.000 0.501 129 I N 1.294 121.891 120.570 0.044 0.000 2.202 129 I HA -0.120 4.050 4.170 0.000 0.000 0.242 129 I C 2.894 179.095 176.117 0.141 0.000 1.091 129 I CA 1.654 63.012 61.300 0.098 0.000 1.368 129 I CB -1.655 36.374 38.000 0.049 0.000 1.058 129 I HN 0.351 nan 8.210 nan 0.000 0.410 130 A N 1.658 124.514 122.820 0.061 0.000 1.883 130 A HA -0.126 4.194 4.320 0.000 0.000 0.217 130 A C 0.271 177.863 177.584 0.014 0.000 1.186 130 A CA 1.740 53.790 52.037 0.021 0.000 0.624 130 A CB -2.062 16.923 19.000 -0.024 0.000 0.822 130 A HN 0.270 nan 8.150 nan 0.000 0.444 131 P HA -0.186 nan 4.420 nan 0.000 0.216 131 P C 1.467 178.786 177.300 0.032 0.000 1.150 131 P CA 1.271 64.373 63.100 0.003 0.000 0.843 131 P CB -0.157 31.546 31.700 0.005 0.000 0.787 132 F N 0.194 120.120 119.950 -0.040 0.000 2.102 132 F HA -0.178 4.350 4.527 0.001 0.000 0.298 132 F C 1.876 177.663 175.800 -0.021 0.000 1.105 132 F CA 1.588 59.571 58.000 -0.030 0.000 1.239 132 F CB -1.001 37.984 39.000 -0.024 0.000 0.991 132 F HN -0.251 nan 8.300 nan 0.000 0.474 133 L N -0.162 120.964 121.223 -0.162 0.000 2.093 133 L HA -0.188 4.152 4.340 0.000 0.000 0.208 133 L C 2.460 179.218 176.870 -0.185 0.000 1.085 133 L CA 0.960 55.657 54.840 -0.239 0.000 0.755 133 L CB -0.735 41.306 42.059 -0.030 0.000 0.904 133 L HN 0.223 nan 8.230 nan 0.000 0.435 134 L N -0.923 120.233 121.223 -0.112 0.000 2.083 134 L HA -0.179 4.161 4.340 0.000 0.000 0.209 134 L C 2.594 179.431 176.870 -0.055 0.000 1.083 134 L CA 1.285 56.085 54.840 -0.068 0.000 0.752 134 L CB -0.775 41.244 42.059 -0.066 0.000 0.899 134 L HN 0.235 nan 8.230 nan 0.000 0.433 135 T N -0.488 113.991 114.554 -0.126 0.000 2.737 135 T HA -0.258 4.092 4.350 0.000 0.000 0.265 135 T C 1.853 176.495 174.700 -0.098 0.000 1.038 135 T CA 1.603 63.633 62.100 -0.115 0.000 1.144 135 T CB -0.174 68.609 68.868 -0.141 0.000 0.866 135 T HN 0.253 nan 8.240 nan 0.000 0.434 136 M N 1.019 120.456 119.600 -0.272 0.000 2.065 136 M HA -0.158 4.322 4.480 0.000 0.000 0.259 136 M C 2.382 178.602 176.300 -0.133 0.000 1.069 136 M CA 1.644 56.783 55.300 -0.268 0.000 1.110 136 M CB -0.217 32.105 32.600 -0.464 0.000 1.328 136 M HN 0.119 nan 8.290 nan 0.000 0.405 137 S N 0.146 115.789 115.700 -0.096 0.000 2.370 137 S HA -0.177 4.293 4.470 0.000 0.000 0.226 137 S C 1.551 176.169 174.600 0.031 0.000 1.033 137 S CA 1.642 59.818 58.200 -0.039 0.000 1.011 137 S CB -0.688 62.502 63.200 -0.017 0.000 0.852 137 S HN 0.623 nan 8.310 nan 0.000 0.457 138 F N 2.419 122.338 119.950 -0.051 0.000 2.095 138 F HA -0.161 4.367 4.527 0.000 0.000 0.298 138 F C 2.333 178.123 175.800 -0.016 0.000 1.104 138 F CA 1.263 59.271 58.000 0.013 0.000 1.232 138 F CB -0.577 38.421 39.000 -0.003 0.000 0.987 138 F HN 0.185 nan 8.300 nan 0.000 0.475 139 A N -0.056 122.854 122.820 0.149 0.000 1.898 139 A HA -0.218 4.102 4.320 0.000 0.000 0.216 139 A C 2.115 179.585 177.584 -0.190 0.000 1.181 139 A CA 1.773 53.789 52.037 -0.035 0.000 0.620 139 A CB -0.897 18.059 19.000 -0.074 0.000 0.819 139 A HN 0.606 nan 8.150 nan 0.000 0.442 140 Q N -0.909 118.791 119.800 -0.167 0.000 2.124 140 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 140 Q C 2.001 177.877 176.000 -0.207 0.000 0.977 140 Q CA 0.989 56.682 55.803 -0.183 0.000 0.850 140 Q CB -0.111 28.537 28.738 -0.149 0.000 0.901 140 Q HN 0.408 nan 8.270 nan 0.000 0.429 141 R N 0.502 120.857 120.500 -0.242 0.000 2.280 141 R HA 0.028 4.368 4.340 0.000 0.000 0.207 141 R C 0.682 176.786 176.300 -0.325 0.000 1.043 141 R CA 0.526 56.395 56.100 -0.385 0.000 1.006 141 R CB -0.041 29.912 30.300 -0.577 0.000 0.885 141 R HN 0.347 nan 8.270 nan 0.000 0.467 154 L N 1.598 122.898 121.223 0.128 0.000 2.292 154 L HA 0.694 5.035 4.340 0.000 0.000 0.284 154 L C 0.488 177.457 176.870 0.166 0.000 1.065 154 L CA -0.393 54.579 54.840 0.220 0.000 0.806 154 L CB 1.315 43.537 42.059 0.272 0.000 1.175 154 L HN 0.598 nan 8.230 nan 0.000 0.431 155 S N 3.333 119.104 115.700 0.118 0.000 2.565 155 S HA 0.726 5.196 4.470 0.000 0.000 0.269 155 S C -1.042 173.415 174.600 -0.238 0.000 1.153 155 S CA -0.887 57.286 58.200 -0.044 0.000 0.835 155 S CB 1.746 64.917 63.200 -0.049 0.000 1.122 155 S HN 0.415 nan 8.310 nan 0.000 0.462 156 I N 1.484 121.892 120.570 -0.270 0.000 2.474 156 I HA 0.619 4.789 4.170 0.000 0.000 0.294 156 I C -1.127 174.874 176.117 -0.193 0.000 1.005 156 I CA -1.161 59.941 61.300 -0.330 0.000 1.113 156 I CB 2.210 39.983 38.000 -0.378 0.000 1.289 156 I HN 0.513 nan 8.210 nan 0.000 0.436 157 V N 5.080 124.890 119.914 -0.173 0.000 2.483 157 V HA 0.383 4.503 4.120 0.000 0.000 0.297 157 V C -0.493 175.539 176.094 -0.103 0.000 1.027 157 V CA -0.824 61.406 62.300 -0.117 0.000 0.855 157 V CB 1.664 33.426 31.823 -0.101 0.000 0.995 157 V HN 0.623 nan 8.190 nan 0.000 0.424 158 N N 4.472 123.123 118.700 -0.082 0.000 2.438 158 N HA 0.413 5.153 4.740 0.000 0.000 0.282 158 N C -0.791 174.686 175.510 -0.055 0.000 1.037 158 N CA -0.563 52.447 53.050 -0.067 0.000 0.942 158 N CB 2.139 40.589 38.487 -0.061 0.000 1.136 158 N HN 0.429 nan 8.380 nan 0.000 0.481 159 L N 2.630 123.825 121.223 -0.048 0.000 2.342 159 L HA 0.231 4.571 4.340 0.000 0.000 0.285 159 L C 0.707 177.550 176.870 -0.045 0.000 1.095 159 L CA -0.059 54.757 54.840 -0.041 0.000 0.843 159 L CB -0.282 41.758 42.059 -0.031 0.000 1.201 159 L HN 0.538 nan 8.230 nan 0.000 0.445 160 C N 2.578 121.845 119.300 -0.055 0.000 2.108 160 C HA 0.521 4.981 4.460 0.000 0.000 0.348 160 C C 0.472 175.422 174.990 -0.066 0.000 2.883 160 C CA -0.419 58.555 59.018 -0.073 0.000 1.843 160 C CB 1.608 29.300 27.740 -0.079 0.000 2.291 160 C HN 0.767 nan 8.230 nan 0.000 0.353 161 D N -1.353 118.998 120.400 -0.081 0.000 2.966 161 D HA 0.403 5.043 4.640 0.000 0.000 0.222 161 D C 0.015 176.275 176.300 -0.068 0.000 1.292 161 D CA -0.203 53.763 54.000 -0.057 0.000 0.907 161 D CB 1.720 42.518 40.800 -0.003 0.000 1.621 161 D HN 0.520 nan 8.370 nan 0.000 0.557 162 A N 3.671 126.455 122.820 -0.059 0.000 2.119 162 A HA -0.007 4.313 4.320 0.000 0.000 0.216 162 A C 1.431 178.996 177.584 -0.033 0.000 1.152 162 A CA 0.702 52.710 52.037 -0.048 0.000 0.708 162 A CB -0.128 18.847 19.000 -0.042 0.000 0.805 162 A HN 0.551 nan 8.150 nan 0.000 0.460 163 M N 0.720 120.304 119.600 -0.027 0.000 2.551 163 M HA 0.074 4.555 4.480 0.000 0.000 0.252 163 M C 1.623 177.941 176.300 0.028 0.000 1.219 163 M CA 0.201 55.505 55.300 0.007 0.000 0.978 163 M CB -0.646 31.955 32.600 0.002 0.000 1.533 163 M HN 0.361 nan 8.290 nan 0.000 0.474 164 V N -1.301 118.597 119.914 -0.027 0.000 2.380 164 V HA -0.202 3.918 4.120 0.000 0.000 0.251 164 V C 1.296 177.446 176.094 0.093 0.000 1.063 164 V CA 1.911 64.173 62.300 -0.065 0.000 1.055 164 V CB -0.684 30.907 31.823 -0.387 0.000 0.657 164 V HN 0.318 nan 8.190 nan 0.000 0.455 165 D N -0.205 120.240 120.400 0.075 0.000 2.339 165 D HA 0.116 4.756 4.640 0.000 0.000 0.217 165 D C 0.758 177.123 176.300 0.109 0.000 1.050 165 D CA 0.440 54.516 54.000 0.127 0.000 0.856 165 D CB 0.349 41.205 40.800 0.094 0.000 0.922 165 D HN 0.647 nan 8.370 nan 0.000 0.518 166 Q N 1.010 120.872 119.800 0.102 0.000 3.048 166 Q HA 0.202 4.542 4.340 0.000 0.000 0.337 166 Q C -2.338 173.735 176.000 0.122 0.000 0.845 166 Q CA -1.170 54.697 55.803 0.106 0.000 0.942 166 Q CB 2.132 30.930 28.738 0.099 0.000 1.454 166 Q HN 0.090 nan 8.270 nan 0.000 0.392 170 A N 2.598 125.537 122.820 0.198 0.000 2.952 170 A HA -0.182 4.138 4.320 0.000 0.000 0.252 170 A C -0.394 177.179 177.584 -0.017 0.000 1.323 170 A CA 1.632 53.716 52.037 0.077 0.000 0.957 170 A CB -2.608 16.399 19.000 0.012 0.000 1.130 170 A HN 1.019 nan 8.150 nan 0.000 0.799 171 F N 0.511 120.482 119.950 0.036 0.000 2.983 171 F HA 0.324 4.850 4.527 -0.001 0.000 0.307 171 F C 1.723 177.578 175.800 0.090 0.000 1.218 171 F CA 0.667 58.690 58.000 0.039 0.000 1.323 171 F CB 0.260 39.294 39.000 0.057 0.000 0.989 171 F HN 0.191 nan 8.300 nan 0.000 0.509 172 S N 0.322 116.103 115.700 0.135 0.000 2.359 172 S HA -0.202 4.268 4.470 0.000 0.000 0.222 172 S C 2.273 176.924 174.600 0.085 0.000 1.038 172 S CA 1.505 59.764 58.200 0.098 0.000 1.051 172 S CB -0.270 62.955 63.200 0.042 0.000 0.944 172 S HN 0.455 nan 8.310 nan 0.000 0.433 173 L N -0.343 120.908 121.223 0.047 0.000 2.046 173 L HA -0.141 4.199 4.340 0.000 0.000 0.208 173 L C 2.335 179.231 176.870 0.043 0.000 1.077 173 L CA 1.653 56.504 54.840 0.018 0.000 0.747 173 L CB -0.563 41.483 42.059 -0.021 0.000 0.896 173 L HN 0.399 nan 8.230 nan 0.000 0.432 174 Y N 0.889 121.183 120.300 -0.011 0.000 2.128 174 Y HA -0.343 4.207 4.550 0.000 0.000 0.284 174 Y C 2.508 178.479 175.900 0.117 0.000 1.154 174 Y CA 2.206 60.343 58.100 0.062 0.000 1.149 174 Y CB -0.482 38.087 38.460 0.181 0.000 0.976 174 Y HN 0.224 nan 8.280 nan 0.000 0.505 175 N N -0.332 118.427 118.700 0.098 0.000 2.166 175 N HA -0.219 4.521 4.740 0.000 0.000 0.186 175 N C 1.880 177.427 175.510 0.062 0.000 1.019 175 N CA 1.529 54.617 53.050 0.063 0.000 0.856 175 N CB -0.185 38.433 38.487 0.219 0.000 0.993 175 N HN 0.460 nan 8.380 nan 0.000 0.426 176 M N 0.133 119.751 119.600 0.030 0.000 2.108 176 M HA -0.095 4.386 4.480 0.000 0.000 0.261 176 M C 2.308 178.600 176.300 -0.013 0.000 1.066 176 M CA 1.780 57.085 55.300 0.008 0.000 1.107 176 M CB -0.431 32.160 32.600 -0.015 0.000 1.356 176 M HN 0.237 nan 8.290 nan 0.000 0.406 177 G N 0.102 108.854 108.800 -0.081 0.000 2.402 177 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 177 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 177 G C 1.658 176.474 174.900 -0.141 0.000 1.162 177 G CA 0.642 45.680 45.100 -0.104 0.000 0.777 177 G HN 0.229 nan 8.290 nan 0.000 0.539 178 K N 0.245 120.490 120.400 -0.258 0.000 2.097 178 K HA -0.015 4.305 4.320 0.000 0.000 0.205 178 K C 2.062 178.563 176.600 -0.166 0.000 1.050 178 K CA 0.668 56.800 56.287 -0.258 0.000 0.938 178 K CB -0.596 31.662 32.500 -0.404 0.000 0.718 178 K HN 0.420 nan 8.250 nan 0.000 0.442 179 H N 0.511 119.508 119.070 -0.122 0.000 2.352 179 H HA -0.063 4.493 4.556 0.002 0.000 0.299 179 H C 1.930 177.219 175.328 -0.064 0.000 1.097 179 H CA 1.568 57.572 56.048 -0.073 0.000 1.311 179 H CB 0.132 29.861 29.762 -0.055 0.000 1.377 179 H HN 0.198 nan 8.280 nan 0.000 0.504 180 A N 1.014 123.867 122.820 0.054 0.000 1.933 180 A HA -0.143 4.177 4.320 0.000 0.000 0.218 180 A C 2.466 180.042 177.584 -0.012 0.000 1.175 180 A CA 1.141 53.181 52.037 0.005 0.000 0.628 180 A CB -0.666 18.321 19.000 -0.022 0.000 0.814 180 A HN 0.273 nan 8.150 nan 0.000 0.444 181 L N -0.146 121.056 121.223 -0.035 0.000 2.083 181 L HA -0.093 4.247 4.340 0.000 0.000 0.209 181 L C 2.396 179.242 176.870 -0.040 0.000 1.083 181 L CA 1.637 56.453 54.840 -0.039 0.000 0.752 181 L CB -0.455 41.566 42.059 -0.065 0.000 0.899 181 L HN 0.170 nan 8.230 nan 0.000 0.433 182 V N -0.235 119.645 119.914 -0.057 0.000 2.295 182 V HA -0.215 3.905 4.120 0.000 0.000 0.246 182 V C 2.599 178.683 176.094 -0.016 0.000 1.049 182 V CA 1.802 64.072 62.300 -0.050 0.000 1.024 182 V CB -1.615 30.160 31.823 -0.079 0.000 0.648 182 V HN 0.600 nan 8.190 nan 0.000 0.447 183 G N -0.173 108.628 108.800 0.001 0.000 2.422 183 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 183 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 183 G C 1.586 176.495 174.900 0.014 0.000 1.146 183 G CA 1.167 46.273 45.100 0.010 0.000 0.769 183 G HN 0.439 nan 8.290 nan 0.000 0.547 184 L N 1.048 122.283 121.223 0.019 0.000 2.017 184 L HA -0.012 4.328 4.340 0.000 0.000 0.208 184 L C 2.906 179.793 176.870 0.028 0.000 1.073 184 L CA 2.643 57.512 54.840 0.048 0.000 0.745 184 L CB -1.067 41.034 42.059 0.069 0.000 0.894 184 L HN 0.188 nan 8.230 nan 0.000 0.432 185 T N -0.477 114.078 114.554 0.002 0.000 2.684 185 T HA -0.251 4.099 4.350 0.000 0.000 0.267 185 T C 1.803 176.500 174.700 -0.006 0.000 1.036 185 T CA 2.017 64.109 62.100 -0.014 0.000 1.148 185 T CB -0.255 68.596 68.868 -0.028 0.000 0.863 185 T HN 0.517 nan 8.240 nan 0.000 0.436 186 Q N 0.591 120.390 119.800 -0.000 0.000 2.016 186 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 186 Q C 2.822 178.830 176.000 0.013 0.000 0.978 186 Q CA 1.419 57.224 55.803 0.003 0.000 0.833 186 Q CB -0.245 28.495 28.738 0.004 0.000 0.895 186 Q HN 0.372 nan 8.270 nan 0.000 0.427 187 S N 0.810 116.524 115.700 0.025 0.000 2.368 187 S HA -0.155 4.316 4.470 0.000 0.000 0.225 187 S C 2.056 176.685 174.600 0.048 0.000 1.030 187 S CA 1.101 59.324 58.200 0.039 0.000 0.999 187 S CB -0.265 62.966 63.200 0.052 0.000 0.844 187 S HN 0.491 nan 8.310 nan 0.000 0.459 188 A N 1.386 124.234 122.820 0.047 0.000 1.929 188 A HA 0.226 4.546 4.320 0.000 0.000 0.216 188 A C 2.338 179.941 177.584 0.032 0.000 1.176 188 A CA 1.512 53.575 52.037 0.044 0.000 0.628 188 A CB -1.020 17.996 19.000 0.026 0.000 0.816 188 A HN 0.494 nan 8.150 nan 0.000 0.444 189 A N -0.195 122.633 122.820 0.013 0.000 1.908 189 A HA -0.084 4.236 4.320 0.000 0.000 0.218 189 A C 2.163 179.753 177.584 0.011 0.000 1.181 189 A CA 1.808 53.846 52.037 0.001 0.000 0.627 189 A CB -0.672 18.318 19.000 -0.018 0.000 0.818 189 A HN 0.754 nan 8.150 nan 0.000 0.445 190 L N -0.165 121.067 121.223 0.015 0.000 2.017 190 L HA -0.133 4.207 4.340 0.000 0.000 0.208 190 L C 2.303 179.198 176.870 0.042 0.000 1.073 190 L CA 2.773 57.623 54.840 0.017 0.000 0.745 190 L CB -0.529 41.541 42.059 0.018 0.000 0.894 190 L HN 0.581 nan 8.230 nan 0.000 0.432 191 E N -0.840 119.400 120.200 0.067 0.000 2.208 191 E HA -0.138 4.212 4.350 0.000 0.000 0.193 191 E C 1.967 178.683 176.600 0.193 0.000 0.988 191 E CA 0.870 57.336 56.400 0.110 0.000 0.828 191 E CB -0.041 29.721 29.700 0.104 0.000 0.763 191 E HN 0.612 nan 8.360 nan 0.000 0.478 192 L N -0.157 121.168 121.223 0.170 0.000 2.585 192 L HA 0.229 4.569 4.340 0.000 0.000 0.226 192 L C 2.334 179.343 176.870 0.232 0.000 1.113 192 L CA 0.264 55.267 54.840 0.272 0.000 0.876 192 L CB -0.001 42.153 42.059 0.158 0.000 1.072 192 L HN 0.126 nan 8.230 nan 0.000 0.468 193 A N 1.498 124.380 122.820 0.103 0.000 1.917 193 A HA -0.134 4.186 4.320 0.000 0.000 0.219 193 A C -0.036 177.542 177.584 -0.011 0.000 1.182 193 A CA 1.614 53.669 52.037 0.031 0.000 0.633 193 A CB -1.669 17.318 19.000 -0.021 0.000 0.819 193 A HN 0.271 nan 8.150 nan 0.000 0.448 194 P HA -0.145 nan 4.420 nan 0.000 0.221 194 P C 0.350 177.443 177.300 -0.344 0.000 1.145 194 P CA 1.038 63.982 63.100 -0.260 0.000 0.795 194 P CB -0.188 31.256 31.700 -0.426 0.000 0.775 195 Y N -1.942 118.368 120.300 0.016 0.000 2.466 195 Y HA 0.330 4.880 4.550 -0.000 0.000 0.272 195 Y C 1.885 177.804 175.900 0.031 0.000 1.169 195 Y CA 0.353 58.467 58.100 0.023 0.000 1.285 195 Y CB -0.584 37.895 38.460 0.032 0.000 1.078 195 Y HN -0.043 nan 8.280 nan 0.000 0.523 196 G N 1.178 110.045 108.800 0.111 0.000 2.168 196 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 196 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 196 G C 0.006 174.976 174.900 0.116 0.000 0.997 196 G CA 0.184 45.337 45.100 0.087 0.000 0.708 196 G HN 0.383 nan 8.290 nan 0.000 0.520 197 I N 1.051 121.717 120.570 0.160 0.000 2.312 197 I HA 0.344 4.514 4.170 0.000 0.000 0.291 197 I C 1.063 177.228 176.117 0.080 0.000 1.031 197 I CA -0.627 60.771 61.300 0.164 0.000 1.293 197 I CB 0.730 38.880 38.000 0.250 0.000 1.403 197 I HN 0.037 nan 8.210 nan 0.000 0.484 198 R N 4.842 125.363 120.500 0.035 0.000 2.500 198 R HA 0.691 5.031 4.340 0.000 0.000 0.275 198 R C -1.017 175.257 176.300 -0.044 0.000 1.051 198 R CA -0.682 55.407 56.100 -0.017 0.000 1.088 198 R CB 1.683 31.960 30.300 -0.038 0.000 1.063 198 R HN 0.345 nan 8.270 nan 0.000 0.511 199 V N 3.098 122.981 119.914 -0.052 0.000 2.524 199 V HA 0.350 4.470 4.120 0.000 0.000 0.297 199 V C -0.650 175.409 176.094 -0.059 0.000 1.035 199 V CA -0.908 61.351 62.300 -0.069 0.000 0.867 199 V CB 1.557 33.348 31.823 -0.053 0.000 1.004 199 V HN 0.803 nan 8.190 nan 0.000 0.426 200 N N 2.020 120.680 118.700 -0.067 0.000 2.831 200 N HA 0.787 5.527 4.740 0.000 0.000 0.276 200 N C -0.345 175.136 175.510 -0.048 0.000 1.416 200 N CA -0.370 52.651 53.050 -0.048 0.000 0.799 200 N CB 2.846 41.307 38.487 -0.043 0.000 1.554 200 N HN 0.810 nan 8.380 nan 0.000 0.541 201 G N -0.586 108.194 108.800 -0.032 0.000 2.574 201 G HA2 0.594 4.554 3.960 0.000 0.000 0.299 201 G HA3 0.594 4.554 3.960 0.000 0.000 0.299 201 G C -1.445 173.443 174.900 -0.020 0.000 1.298 201 G CA -0.323 44.756 45.100 -0.035 0.000 0.952 201 G HN 0.244 nan 8.290 nan 0.000 0.477 202 V N 0.514 120.412 119.914 -0.026 0.000 2.444 202 V HA 0.685 4.805 4.120 0.000 0.000 0.294 202 V C 0.154 176.227 176.094 -0.034 0.000 1.022 202 V CA -0.711 61.578 62.300 -0.019 0.000 0.850 202 V CB 1.531 33.346 31.823 -0.013 0.000 0.992 202 V HN 1.147 nan 8.190 nan 0.000 0.426 203 A N 7.417 130.216 122.820 -0.035 0.000 2.511 203 A HA 0.805 5.125 4.320 0.000 0.000 0.340 203 A C -2.718 174.836 177.584 -0.051 0.000 1.396 203 A CA -1.618 50.390 52.037 -0.047 0.000 0.887 203 A CB 0.393 19.363 19.000 -0.050 0.000 1.145 203 A HN 0.592 nan 8.150 nan 0.000 0.497 204 P HA 0.284 nan 4.420 nan 0.000 0.272 204 P C 0.945 178.188 177.300 -0.094 0.000 1.223 204 P CA 0.215 63.270 63.100 -0.076 0.000 0.784 204 P CB 1.312 32.958 31.700 -0.091 0.000 0.923 205 G N 0.869 109.610 108.800 -0.098 0.000 2.593 205 G HA2 0.295 4.255 3.960 0.000 0.000 0.212 205 G HA3 0.295 4.255 3.960 0.000 0.000 0.212 205 G C -0.322 174.461 174.900 -0.196 0.000 1.934 205 G CA 0.014 45.044 45.100 -0.117 0.000 0.861 205 G HN 0.531 nan 8.290 nan 0.000 0.629 206 V N -0.840 118.966 119.914 -0.180 0.000 2.347 206 V HA 0.733 4.853 4.120 0.000 0.000 0.280 206 V C 0.057 176.061 176.094 -0.151 0.000 1.021 206 V CA -0.262 61.897 62.300 -0.235 0.000 0.847 206 V CB 0.757 32.414 31.823 -0.276 0.000 0.990 206 V HN 0.441 nan 8.190 nan 0.000 0.444 207 S N 4.655 120.256 115.700 -0.165 0.000 2.869 207 S HA 0.626 5.096 4.470 0.000 0.000 0.237 207 S C 0.241 174.773 174.600 -0.113 0.000 1.077 207 S CA -0.884 57.247 58.200 -0.115 0.000 1.140 207 S CB 0.451 63.586 63.200 -0.108 0.000 1.187 207 S HN 0.828 nan 8.310 nan 0.000 0.571 208 L N 3.330 124.497 121.223 -0.094 0.000 2.667 208 L HA 0.030 4.370 4.340 0.000 0.000 0.278 208 L C 0.046 176.853 176.870 -0.106 0.000 1.217 208 L CA -0.401 54.392 54.840 -0.078 0.000 0.935 208 L CB -0.346 41.677 42.059 -0.059 0.000 1.193 208 L HN 0.443 nan 8.230 nan 0.000 0.493 209 L N 4.999 126.176 121.223 -0.078 0.000 2.474 209 L HA 0.285 4.625 4.340 0.000 0.000 0.259 209 L C -1.187 175.657 176.870 -0.043 0.000 1.232 209 L CA -0.904 53.892 54.840 -0.074 0.000 0.821 209 L CB -0.682 41.365 42.059 -0.020 0.000 1.108 209 L HN 0.517 nan 8.230 nan 0.000 0.495 220 K N 0.443 120.842 120.400 -0.002 0.000 2.020 220 K HA -0.150 4.170 4.320 0.000 0.000 0.212 220 K C 1.917 178.437 176.600 -0.132 0.000 1.050 220 K CA 1.614 57.829 56.287 -0.121 0.000 0.929 220 K CB -0.168 32.184 32.500 -0.247 0.000 0.714 220 K HN 0.186 nan 8.250 nan 0.000 0.443 221 W N 0.933 122.228 121.300 -0.008 0.000 2.388 221 W HA -0.097 4.562 4.660 -0.001 0.000 0.294 221 W C 2.431 178.938 176.519 -0.019 0.000 1.212 221 W CA 0.719 58.055 57.345 -0.015 0.000 1.271 221 W CB -0.146 29.303 29.460 -0.019 0.000 1.126 221 W HN 0.082 nan 8.180 nan 0.000 0.535 222 R N 0.150 120.774 120.500 0.207 0.000 2.083 222 R HA -0.148 4.192 4.340 0.000 0.000 0.237 222 R C 2.114 178.455 176.300 0.069 0.000 1.137 222 R CA 1.642 57.810 56.100 0.114 0.000 0.951 222 R CB -0.553 29.793 30.300 0.077 0.000 0.851 222 R HN 0.128 nan 8.270 nan 0.000 0.434 223 R N 0.542 121.065 120.500 0.039 0.000 2.237 223 R HA -0.084 4.256 4.340 0.000 0.000 0.219 223 R C 1.785 178.086 176.300 0.002 0.000 1.080 223 R CA 1.064 57.170 56.100 0.009 0.000 0.995 223 R CB 0.065 30.357 30.300 -0.013 0.000 0.875 223 R HN 0.155 nan 8.270 nan 0.000 0.462 224 K N -0.156 120.256 120.400 0.019 0.000 2.296 224 K HA 0.023 4.343 4.320 0.000 0.000 0.200 224 K C 0.188 176.809 176.600 0.035 0.000 1.048 224 K CA 0.394 56.690 56.287 0.015 0.000 0.966 224 K CB 0.437 32.964 32.500 0.045 0.000 0.754 224 K HN -0.073 nan 8.250 nan 0.000 0.466 225 V N 3.154 123.101 119.914 0.054 0.000 2.439 225 V HA 0.026 4.146 4.120 0.000 0.000 0.271 225 V C -1.711 174.392 176.094 0.015 0.000 1.040 225 V CA -1.123 61.202 62.300 0.041 0.000 1.002 225 V CB 0.956 32.806 31.823 0.045 0.000 1.000 225 V HN 0.050 nan 8.190 nan 0.000 0.477 226 P HA -0.116 nan 4.420 nan 0.000 0.215 226 P C 0.619 177.917 177.300 -0.003 0.000 1.157 226 P CA 0.656 63.754 63.100 -0.005 0.000 0.868 226 P CB 0.160 31.855 31.700 -0.008 0.000 0.788 227 L N -0.082 121.140 121.223 -0.002 0.000 2.404 227 L HA 0.385 4.725 4.340 0.000 0.000 0.277 227 L C 1.176 178.045 176.870 -0.001 0.000 1.184 227 L CA 0.415 55.253 54.840 -0.004 0.000 1.013 227 L CB -1.373 40.681 42.059 -0.007 0.000 1.318 227 L HN 0.296 nan 8.230 nan 0.000 0.435 228 G N 2.737 111.537 108.800 -0.001 0.000 2.159 228 G HA2 -0.302 3.658 3.960 0.000 0.000 0.256 228 G HA3 -0.302 3.658 3.960 0.000 0.000 0.256 228 G C 0.564 175.467 174.900 0.005 0.000 0.977 228 G CA -0.012 45.089 45.100 0.001 0.000 0.652 228 G HN 0.576 nan 8.290 nan 0.000 0.531 229 R N -1.572 118.934 120.500 0.009 0.000 3.405 229 R HA -0.229 4.111 4.340 0.000 0.000 0.258 229 R C 0.683 176.997 176.300 0.022 0.000 1.030 229 R CA 2.083 58.193 56.100 0.016 0.000 0.691 229 R CB -2.788 27.518 30.300 0.010 0.000 1.093 229 R HN 1.325 nan 8.270 nan 0.000 0.448 230 R N -0.955 119.558 120.500 0.022 0.000 2.739 230 R HA 0.479 4.819 4.340 0.000 0.000 0.271 230 R C -0.154 176.156 176.300 0.016 0.000 1.010 230 R CA -1.251 54.861 56.100 0.020 0.000 0.897 230 R CB 1.533 31.838 30.300 0.010 0.000 1.236 230 R HN 0.086 nan 8.270 nan 0.000 0.466 231 E N 1.756 121.962 120.200 0.010 0.000 2.374 231 E HA 0.319 4.669 4.350 0.000 0.000 0.260 231 E C -0.480 176.108 176.600 -0.020 0.000 1.101 231 E CA -0.509 55.885 56.400 -0.011 0.000 0.907 231 E CB 1.003 30.689 29.700 -0.023 0.000 1.014 231 E HN 0.657 nan 8.360 nan 0.000 0.427 232 A N 2.301 125.101 122.820 -0.034 0.000 2.477 232 A HA 0.222 4.542 4.320 0.000 0.000 0.246 232 A C 0.605 178.169 177.584 -0.033 0.000 1.078 232 A CA 0.111 52.128 52.037 -0.033 0.000 0.770 232 A CB -0.146 18.828 19.000 -0.043 0.000 1.011 232 A HN 0.732 nan 8.150 nan 0.000 0.494 233 S N 1.961 117.647 115.700 -0.024 0.000 2.584 233 S HA 0.380 4.850 4.470 0.000 0.000 0.270 233 S C 1.304 175.888 174.600 -0.026 0.000 1.346 233 S CA -0.103 58.084 58.200 -0.022 0.000 1.018 233 S CB 0.989 64.180 63.200 -0.015 0.000 0.899 233 S HN 1.638 nan 8.310 nan 0.000 0.542 234 A N 1.241 124.046 122.820 -0.025 0.000 1.972 234 A HA -0.045 4.275 4.320 0.000 0.000 0.219 234 A C 1.986 179.560 177.584 -0.017 0.000 1.169 234 A CA 1.677 53.699 52.037 -0.025 0.000 0.635 234 A CB -1.060 17.927 19.000 -0.022 0.000 0.810 234 A HN 0.902 nan 8.150 nan 0.000 0.446 235 E N 0.052 120.245 120.200 -0.012 0.000 2.110 235 E HA -0.194 4.156 4.350 0.000 0.000 0.193 235 E C 2.166 178.763 176.600 -0.006 0.000 0.988 235 E CA 1.545 57.942 56.400 -0.005 0.000 0.804 235 E CB -0.299 29.400 29.700 -0.002 0.000 0.745 235 E HN 0.768 nan 8.360 nan 0.000 0.458 236 Q N -0.226 119.567 119.800 -0.012 0.000 2.124 236 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 236 Q C 1.924 177.916 176.000 -0.013 0.000 0.977 236 Q CA 0.934 56.730 55.803 -0.013 0.000 0.850 236 Q CB -0.053 28.674 28.738 -0.019 0.000 0.901 236 Q HN 0.285 nan 8.270 nan 0.000 0.429 237 I N 0.666 121.225 120.570 -0.018 0.000 2.226 237 I HA -0.213 3.957 4.170 0.000 0.000 0.245 237 I C 2.341 178.453 176.117 -0.008 0.000 1.100 237 I CA 1.347 62.636 61.300 -0.019 0.000 1.374 237 I CB -1.651 36.331 38.000 -0.030 0.000 1.057 237 I HN 0.119 nan 8.210 nan 0.000 0.413 238 A N 0.639 123.454 122.820 -0.007 0.000 1.933 238 A HA -0.218 4.102 4.320 0.000 0.000 0.218 238 A C 2.007 179.599 177.584 0.013 0.000 1.175 238 A CA 1.825 53.861 52.037 -0.003 0.000 0.628 238 A CB -0.618 18.381 19.000 -0.002 0.000 0.814 238 A HN 0.349 nan 8.150 nan 0.000 0.444 239 D N 0.134 120.545 120.400 0.019 0.000 2.123 239 D HA -0.121 4.519 4.640 0.000 0.000 0.196 239 D C 2.227 178.570 176.300 0.072 0.000 0.992 239 D CA 1.650 55.672 54.000 0.037 0.000 0.833 239 D CB -0.358 40.453 40.800 0.017 0.000 0.954 239 D HN 0.439 nan 8.370 nan 0.000 0.455 240 A N 0.429 123.284 122.820 0.059 0.000 1.930 240 A HA -0.099 4.221 4.320 0.000 0.000 0.217 240 A C 2.557 180.212 177.584 0.118 0.000 1.175 240 A CA 1.058 53.157 52.037 0.102 0.000 0.627 240 A CB -0.625 18.407 19.000 0.053 0.000 0.815 240 A HN 0.140 nan 8.150 nan 0.000 0.443 241 V N 0.708 120.651 119.914 0.047 0.000 2.261 241 V HA -0.265 3.855 4.120 0.000 0.000 0.246 241 V C 2.441 178.536 176.094 0.002 0.000 1.047 241 V CA 1.813 64.115 62.300 0.004 0.000 1.015 241 V CB -0.738 31.065 31.823 -0.033 0.000 0.642 241 V HN 0.500 nan 8.190 nan 0.000 0.446 242 I N -0.245 120.340 120.570 0.025 0.000 2.151 242 I HA -0.273 3.897 4.170 0.000 0.000 0.243 242 I C 2.373 178.538 176.117 0.082 0.000 1.080 242 I CA 1.925 63.249 61.300 0.040 0.000 1.339 242 I CB -1.303 36.736 38.000 0.064 0.000 1.039 242 I HN 0.392 nan 8.210 nan 0.000 0.409 243 F N 1.742 121.691 119.950 -0.001 0.000 2.065 243 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 243 F C 2.402 178.207 175.800 0.009 0.000 1.112 243 F CA 1.718 59.722 58.000 0.007 0.000 1.212 243 F CB -0.656 38.346 39.000 0.003 0.000 0.975 243 F HN -0.054 nan 8.300 nan 0.000 0.476 244 L N 0.136 121.232 121.223 -0.212 0.000 2.131 244 L HA -0.171 4.169 4.340 0.000 0.000 0.210 244 L C 2.463 179.192 176.870 -0.234 0.000 1.092 244 L CA 1.308 55.969 54.840 -0.298 0.000 0.759 244 L CB -0.805 41.198 42.059 -0.094 0.000 0.903 244 L HN 0.312 nan 8.230 nan 0.000 0.435 245 V N -3.610 116.217 119.914 -0.144 0.000 3.041 245 V HA 0.026 4.146 4.120 0.000 0.000 0.260 245 V C 1.448 177.521 176.094 -0.036 0.000 1.105 245 V CA 0.399 62.651 62.300 -0.079 0.000 1.125 245 V CB -0.710 31.060 31.823 -0.088 0.000 0.730 245 V HN 0.411 nan 8.190 nan 0.000 0.479 246 S N 0.675 116.317 115.700 -0.097 0.000 2.624 246 S HA 0.512 4.982 4.470 0.000 0.000 0.263 246 S C 1.515 176.067 174.600 -0.080 0.000 1.287 246 S CA 0.160 58.330 58.200 -0.051 0.000 0.990 246 S CB 0.941 64.123 63.200 -0.031 0.000 0.950 246 S HN 0.645 nan 8.310 nan 0.000 0.561 247 G N 0.559 109.342 108.800 -0.028 0.000 2.479 247 G HA2 -0.128 3.832 3.960 0.000 0.000 0.220 247 G HA3 -0.128 3.832 3.960 0.000 0.000 0.220 247 G C 1.212 176.095 174.900 -0.028 0.000 1.115 247 G CA 0.723 45.810 45.100 -0.020 0.000 0.757 247 G HN 0.739 nan 8.290 nan 0.000 0.560 248 S N 0.224 115.902 115.700 -0.037 0.000 2.555 248 S HA 0.257 4.727 4.470 0.000 0.000 0.230 248 S C 1.786 176.309 174.600 -0.128 0.000 0.978 248 S CA 0.628 58.834 58.200 0.010 0.000 0.934 248 S CB 0.177 63.492 63.200 0.190 0.000 0.766 248 S HN 0.563 nan 8.310 nan 0.000 0.533 249 A N 0.425 123.049 122.820 -0.326 0.000 2.594 249 A HA 0.318 4.638 4.320 0.000 0.000 0.287 249 A C 1.344 178.849 177.584 -0.132 0.000 1.227 249 A CA -0.414 51.395 52.037 -0.380 0.000 0.952 249 A CB -0.004 18.543 19.000 -0.756 0.000 1.161 249 A HN 0.307 nan 8.150 nan 0.000 0.524 250 Q N -1.454 118.322 119.800 -0.040 0.000 2.364 250 Q HA -0.164 4.176 4.340 0.000 0.000 0.209 250 Q C 0.781 176.842 176.000 0.102 0.000 0.977 250 Q CA 1.311 57.128 55.803 0.024 0.000 0.885 250 Q CB -0.105 28.656 28.738 0.040 0.000 0.941 250 Q HN 0.845 nan 8.270 nan 0.000 0.464 251 Y N -0.240 120.044 120.300 -0.027 0.000 2.467 251 Y HA 0.251 4.801 4.550 0.000 0.000 0.250 251 Y C 0.094 175.989 175.900 -0.007 0.000 1.155 251 Y CA -0.317 57.778 58.100 -0.009 0.000 1.249 251 Y CB 0.748 39.211 38.460 0.005 0.000 1.146 251 Y HN -0.120 nan 8.280 nan 0.000 0.524 252 I N 1.067 121.645 120.570 0.014 0.000 2.304 252 I HA 0.237 4.407 4.170 0.000 0.000 0.291 252 I C 0.097 176.169 176.117 -0.074 0.000 1.018 252 I CA -0.057 61.231 61.300 -0.019 0.000 1.260 252 I CB 1.095 39.097 38.000 0.004 0.000 1.390 252 I HN -0.061 nan 8.210 nan 0.000 0.475 253 T N 3.565 118.063 114.554 -0.094 0.000 2.916 253 T HA 0.547 4.897 4.350 0.000 0.000 0.305 253 T C 0.434 175.099 174.700 -0.058 0.000 1.119 253 T CA 0.299 62.352 62.100 -0.078 0.000 1.008 253 T CB 1.541 70.354 68.868 -0.091 0.000 1.129 253 T HN 0.930 nan 8.240 nan 0.000 0.480 254 G N 2.154 110.929 108.800 -0.040 0.000 2.160 254 G HA2 -0.193 3.767 3.960 0.000 0.000 0.251 254 G HA3 -0.193 3.767 3.960 0.000 0.000 0.251 254 G C 0.174 175.064 174.900 -0.017 0.000 1.008 254 G CA 0.613 45.697 45.100 -0.027 0.000 0.724 254 G HN 1.030 nan 8.290 nan 0.000 0.514 255 S N -0.652 115.042 115.700 -0.011 0.000 2.525 255 S HA 0.782 5.252 4.470 0.000 0.000 0.290 255 S C 0.122 174.725 174.600 0.005 0.000 1.152 255 S CA -0.763 57.441 58.200 0.007 0.000 1.072 255 S CB 0.758 63.975 63.200 0.030 0.000 1.027 255 S HN 0.460 nan 8.310 nan 0.000 0.500 256 I N 5.061 125.634 120.570 0.005 0.000 2.382 256 I HA 0.411 4.581 4.170 0.000 0.000 0.286 256 I C -0.644 175.478 176.117 0.008 0.000 1.002 256 I CA -0.475 60.823 61.300 -0.003 0.000 1.135 256 I CB 1.622 39.608 38.000 -0.023 0.000 1.288 256 I HN 0.540 nan 8.210 nan 0.000 0.448 257 I N 6.687 127.267 120.570 0.018 0.000 2.297 257 I HA 0.230 4.401 4.170 0.000 0.000 0.291 257 I C 0.313 176.430 176.117 -0.001 0.000 1.033 257 I CA -0.623 60.690 61.300 0.022 0.000 1.253 257 I CB 0.559 38.592 38.000 0.054 0.000 1.396 257 I HN 0.443 nan 8.210 nan 0.000 0.476 258 K N 5.174 125.569 120.400 -0.009 0.000 2.368 258 K HA 0.287 4.607 4.320 0.000 0.000 0.282 258 K C -0.592 175.995 176.600 -0.021 0.000 1.035 258 K CA -0.112 56.163 56.287 -0.019 0.000 0.973 258 K CB 1.186 33.675 32.500 -0.017 0.000 0.957 258 K HN 0.366 nan 8.250 nan 0.000 0.474 259 V N 4.571 124.469 119.914 -0.027 0.000 2.313 259 V HA 0.053 4.173 4.120 0.000 0.000 0.262 259 V C -0.271 175.802 176.094 -0.035 0.000 1.011 259 V CA -0.464 61.818 62.300 -0.029 0.000 0.858 259 V CB 0.508 32.314 31.823 -0.028 0.000 1.104 259 V HN 0.881 nan 8.190 nan 0.000 0.456 260 D N 1.413 121.795 120.400 -0.030 0.000 2.539 260 D HA 0.156 4.797 4.640 0.000 0.000 0.232 260 D C 1.322 177.611 176.300 -0.018 0.000 1.256 260 D CA 0.371 54.353 54.000 -0.031 0.000 0.810 260 D CB 0.624 41.406 40.800 -0.030 0.000 1.090 260 D HN 0.600 nan 8.370 nan 0.000 0.519 261 G N 0.516 109.306 108.800 -0.017 0.000 2.258 261 G HA2 -0.077 3.883 3.960 0.000 0.000 0.274 261 G HA3 -0.077 3.883 3.960 0.000 0.000 0.274 261 G C 1.260 176.158 174.900 -0.005 0.000 1.021 261 G CA 0.799 45.892 45.100 -0.010 0.000 0.798 261 G HN 1.461 nan 8.290 nan 0.000 0.507 262 G N -1.825 106.972 108.800 -0.005 0.000 2.176 262 G HA2 -0.154 3.806 3.960 0.000 0.000 0.253 262 G HA3 -0.154 3.806 3.960 0.000 0.000 0.253 262 G C 1.188 176.093 174.900 0.007 0.000 0.979 262 G CA 1.052 46.152 45.100 -0.001 0.000 0.641 262 G HN 1.616 nan 8.290 nan 0.000 0.530 263 L N 2.227 123.459 121.223 0.014 0.000 2.043 263 L HA -0.016 4.324 4.340 0.000 0.000 0.212 263 L C 2.858 179.752 176.870 0.041 0.000 1.075 263 L CA 3.445 58.307 54.840 0.037 0.000 0.752 263 L CB -0.604 41.484 42.059 0.049 0.000 0.891 263 L HN 0.818 nan 8.230 nan 0.000 0.432 264 S N -1.543 114.174 115.700 0.027 0.000 2.515 264 S HA -0.071 4.399 4.470 0.000 0.000 0.231 264 S C 1.796 176.416 174.600 0.034 0.000 0.987 264 S CA 0.904 59.124 58.200 0.033 0.000 0.936 264 S CB -0.810 62.402 63.200 0.019 0.000 0.766 264 S HN 0.544 nan 8.310 nan 0.000 0.528 265 L N 1.231 122.468 121.223 0.023 0.000 2.492 265 L HA 0.206 4.546 4.340 0.000 0.000 0.223 265 L C 0.125 177.004 176.870 0.015 0.000 1.132 265 L CA -0.034 54.820 54.840 0.023 0.000 0.850 265 L CB -0.299 41.768 42.059 0.013 0.000 0.966 265 L HN 0.183 nan 8.230 nan 0.000 0.454 266 V N 0.707 120.619 119.914 -0.003 0.000 2.406 266 V HA 0.071 4.191 4.120 0.000 0.000 0.272 266 V C 0.185 176.250 176.094 -0.048 0.000 1.043 266 V CA -0.827 61.428 62.300 -0.076 0.000 0.915 266 V CB 0.273 32.051 31.823 -0.075 0.000 0.988 266 V HN 0.359 nan 8.190 nan 0.000 0.466 267 H N 3.559 122.643 119.070 0.023 0.000 2.660 267 H HA 0.691 5.247 4.556 0.001 0.000 0.374 267 H C 0.482 175.820 175.328 0.016 0.000 1.291 267 H CA 0.023 56.084 56.048 0.022 0.000 1.437 267 H CB 0.340 30.111 29.762 0.016 0.000 1.509 267 H HN 0.740 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.968 122.820 0.246 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 52.129 52.037 0.153 0.000 0.836 268 A CB 0.000 19.063 19.000 0.105 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486