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 1smc_1_C DATA FIRST_RESID 2 DATA SEQUENCE STTLAIVRLD PGLPLPSRAH DGDAGVDLYS AEDVELAPGR RALVRTGVAV DATA SEQUENCE AVPFGMVGLV HPRSGLATRV GLSIVNSPGT IDAGYRGEIK VALINLDPAA DATA SEQUENCE PIVVHRGDRI AQLLVQRVEL VELVEVSSF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.006 0.000 0.593 3 T N 3.672 118.229 114.554 0.006 0.000 2.916 3 T HA 0.371 4.720 4.350 -0.001 0.000 0.303 3 T C 0.357 175.062 174.700 0.008 0.000 1.025 3 T CA 0.782 62.886 62.100 0.007 0.000 1.142 3 T CB 0.913 69.784 68.868 0.005 0.000 0.947 3 T HN 0.537 nan 8.240 nan 0.000 0.544 4 T N 1.188 115.749 114.554 0.011 0.000 2.902 4 T HA 0.638 4.987 4.350 -0.001 0.000 0.283 4 T C -0.600 174.108 174.700 0.014 0.000 1.009 4 T CA -1.047 61.060 62.100 0.011 0.000 1.051 4 T CB 1.170 70.045 68.868 0.012 0.000 0.999 4 T HN 0.316 nan 8.240 nan 0.000 0.474 5 L N 2.693 123.924 121.223 0.013 0.000 2.345 5 L HA 0.716 5.056 4.340 -0.001 0.000 0.274 5 L C 0.075 176.954 176.870 0.016 0.000 0.999 5 L CA -0.698 54.151 54.840 0.016 0.000 0.849 5 L CB 0.678 42.745 42.059 0.013 0.000 1.220 5 L HN 1.031 nan 8.230 nan 0.000 0.422 6 A N 5.999 128.830 122.820 0.017 0.000 2.488 6 A HA 0.489 4.808 4.320 -0.001 0.000 0.249 6 A C -0.350 177.243 177.584 0.015 0.000 1.083 6 A CA 0.062 52.107 52.037 0.014 0.000 0.768 6 A CB -0.049 18.958 19.000 0.012 0.000 1.017 6 A HN 0.823 nan 8.150 nan 0.000 0.496 7 I N 2.990 123.568 120.570 0.014 0.000 2.569 7 I HA 0.513 4.682 4.170 -0.001 0.000 0.290 7 I C -1.272 174.852 176.117 0.011 0.000 1.088 7 I CA -0.761 60.549 61.300 0.016 0.000 1.047 7 I CB 2.088 40.102 38.000 0.024 0.000 1.237 7 I HN 0.344 nan 8.210 nan 0.000 0.421 8 V N 7.542 127.461 119.914 0.008 0.000 2.370 8 V HA 0.442 4.561 4.120 -0.001 0.000 0.283 8 V C 0.288 176.388 176.094 0.010 0.000 1.023 8 V CA -0.650 61.652 62.300 0.003 0.000 0.857 8 V CB 1.440 33.259 31.823 -0.007 0.000 0.985 8 V HN 0.639 nan 8.190 nan 0.000 0.443 9 R N 4.689 125.194 120.500 0.008 0.000 2.609 9 R HA 0.259 4.598 4.340 -0.001 0.000 0.271 9 R C 1.018 177.320 176.300 0.003 0.000 1.403 9 R CA -0.201 55.905 56.100 0.009 0.000 1.138 9 R CB 0.146 30.447 30.300 0.001 0.000 1.142 9 R HN 0.696 nan 8.270 nan 0.000 0.559 10 L N 0.346 121.573 121.223 0.007 0.000 2.079 10 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 10 L C 1.074 177.946 176.870 0.003 0.000 1.081 10 L CA 1.289 56.131 54.840 0.003 0.000 0.752 10 L CB -0.141 41.923 42.059 0.008 0.000 0.896 10 L HN 0.483 nan 8.230 nan 0.000 0.433 11 D N 0.133 120.537 120.400 0.006 0.000 2.428 11 D HA 0.120 4.759 4.640 -0.001 0.000 0.221 11 D C -1.661 174.631 176.300 -0.013 0.000 1.123 11 D CA -1.923 52.077 54.000 -0.001 0.000 0.869 11 D CB 1.503 42.306 40.800 0.005 0.000 1.032 11 D HN -0.008 nan 8.370 nan 0.000 0.506 12 P HA 0.023 nan 4.420 nan 0.000 0.226 12 P C 1.205 178.481 177.300 -0.039 0.000 1.153 12 P CA 0.343 63.428 63.100 -0.024 0.000 0.777 12 P CB 0.290 31.979 31.700 -0.019 0.000 0.794 13 G N -0.706 108.069 108.800 -0.042 0.000 2.848 13 G HA2 0.092 4.051 3.960 -0.001 0.000 0.208 13 G HA3 0.092 4.051 3.960 -0.001 0.000 0.208 13 G C 0.505 175.350 174.900 -0.093 0.000 1.152 13 G CA 0.008 45.075 45.100 -0.056 0.000 0.789 13 G HN 0.220 nan 8.290 nan 0.000 0.531 14 L N 0.440 121.595 121.223 -0.113 0.000 2.344 14 L HA 0.407 4.746 4.340 -0.001 0.000 0.272 14 L C -2.184 174.526 176.870 -0.266 0.000 1.035 14 L CA -2.273 52.433 54.840 -0.223 0.000 0.807 14 L CB 1.793 43.747 42.059 -0.176 0.000 1.237 14 L HN -0.160 nan 8.230 nan 0.000 0.442 15 P HA 0.097 nan 4.420 nan 0.000 0.272 15 P C -0.642 176.572 177.300 -0.143 0.000 1.223 15 P CA -0.569 62.345 63.100 -0.311 0.000 0.784 15 P CB 0.534 31.992 31.700 -0.403 0.000 0.923 16 L N 4.611 125.824 121.223 -0.016 0.000 2.453 16 L HA 0.233 4.572 4.340 -0.001 0.000 0.272 16 L C -2.084 174.888 176.870 0.170 0.000 1.182 16 L CA -1.373 53.504 54.840 0.061 0.000 0.858 16 L CB -0.682 41.398 42.059 0.035 0.000 1.120 16 L HN 0.327 nan 8.230 nan 0.000 0.474 17 P HA 0.163 nan 4.420 nan 0.000 0.267 17 P C -1.407 175.948 177.300 0.091 0.000 1.200 17 P CA -0.016 63.192 63.100 0.181 0.000 0.772 17 P CB 0.645 32.396 31.700 0.086 0.000 0.855 18 S N 1.288 117.020 115.700 0.053 0.000 2.579 18 S HA 0.535 5.004 4.470 -0.001 0.000 0.272 18 S C -0.866 173.721 174.600 -0.022 0.000 1.141 18 S CA -1.159 57.053 58.200 0.019 0.000 0.843 18 S CB 1.663 64.880 63.200 0.028 0.000 1.122 18 S HN 0.335 nan 8.310 nan 0.000 0.468 19 R N 0.678 121.162 120.500 -0.026 0.000 2.216 19 R HA 0.560 4.900 4.340 -0.001 0.000 0.332 19 R C 1.334 177.585 176.300 -0.083 0.000 1.056 19 R CA 0.183 56.258 56.100 -0.041 0.000 0.901 19 R CB 0.480 30.770 30.300 -0.016 0.000 1.039 19 R HN 0.889 nan 8.270 nan 0.000 0.456 20 A N 4.141 126.865 122.820 -0.160 0.000 1.883 20 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 20 A C 0.074 177.366 177.584 -0.486 0.000 1.186 20 A CA 1.319 53.135 52.037 -0.368 0.000 0.624 20 A CB -0.313 18.383 19.000 -0.508 0.000 0.822 20 A HN 0.849 nan 8.150 nan 0.000 0.444 21 H N -1.553 117.518 119.070 0.001 0.000 2.894 21 H HA 0.434 4.989 4.556 -0.002 0.000 0.368 21 H C -1.269 174.059 175.328 0.001 0.000 1.181 21 H CA -1.218 54.831 56.048 0.002 0.000 1.146 21 H CB 0.828 30.591 29.762 0.001 0.000 1.839 21 H HN 0.133 nan 8.280 nan 0.000 0.557 22 D N 0.521 121.002 120.400 0.134 0.000 2.414 22 D HA 0.227 4.867 4.640 -0.001 0.000 0.242 22 D C 1.379 177.719 176.300 0.067 0.000 1.129 22 D CA 1.491 55.533 54.000 0.070 0.000 0.885 22 D CB 1.137 41.964 40.800 0.045 0.000 1.198 22 D HN 0.938 nan 8.370 nan 0.000 0.437 23 G N 2.066 110.892 108.800 0.043 0.000 2.225 23 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.254 23 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.254 23 G C 0.104 175.027 174.900 0.038 0.000 0.988 23 G CA -0.029 45.091 45.100 0.033 0.000 0.625 23 G HN 0.530 nan 8.290 nan 0.000 0.527 24 D N 0.567 121.003 120.400 0.059 0.000 2.455 24 D HA 0.540 5.179 4.640 -0.001 0.000 0.241 24 D C 1.473 177.785 176.300 0.020 0.000 1.138 24 D CA 0.696 54.729 54.000 0.055 0.000 0.877 24 D CB 1.148 41.991 40.800 0.071 0.000 1.187 24 D HN 0.434 nan 8.370 nan 0.000 0.451 25 A N 2.725 125.552 122.820 0.013 0.000 1.969 25 A HA 0.189 4.509 4.320 -0.001 0.000 0.218 25 A C 1.178 178.740 177.584 -0.037 0.000 1.169 25 A CA 1.373 53.405 52.037 -0.008 0.000 0.635 25 A CB -0.216 18.785 19.000 0.001 0.000 0.810 25 A HN 0.522 nan 8.150 nan 0.000 0.445 26 G N -1.401 107.377 108.800 -0.038 0.000 2.511 26 G HA2 0.532 4.492 3.960 -0.001 0.000 0.318 26 G HA3 0.532 4.492 3.960 -0.001 0.000 0.318 26 G C -0.650 174.217 174.900 -0.055 0.000 1.210 26 G CA 0.133 45.193 45.100 -0.067 0.000 0.969 26 G HN 0.890 nan 8.290 nan 0.000 0.484 27 V N -1.248 118.627 119.914 -0.064 0.000 2.513 27 V HA 0.533 4.652 4.120 -0.001 0.000 0.299 27 V C -0.910 175.127 176.094 -0.095 0.000 1.035 27 V CA -1.281 60.980 62.300 -0.064 0.000 0.889 27 V CB 1.782 33.583 31.823 -0.037 0.000 0.988 27 V HN 0.491 nan 8.190 nan 0.000 0.440 28 D N 4.258 124.575 120.400 -0.139 0.000 2.351 28 D HA 0.433 5.072 4.640 -0.001 0.000 0.251 28 D C -0.073 176.035 176.300 -0.321 0.000 1.137 28 D CA 0.326 54.187 54.000 -0.232 0.000 0.879 28 D CB 1.580 42.198 40.800 -0.303 0.000 1.181 28 D HN 0.582 nan 8.370 nan 0.000 0.448 29 L N 2.632 123.698 121.223 -0.261 0.000 2.312 29 L HA 0.275 4.615 4.340 -0.001 0.000 0.281 29 L C -0.059 176.620 176.870 -0.318 0.000 1.070 29 L CA -0.802 53.921 54.840 -0.196 0.000 0.805 29 L CB 0.384 42.405 42.059 -0.064 0.000 1.174 29 L HN 0.273 nan 8.230 nan 0.000 0.434 30 Y N 0.646 120.952 120.300 0.010 0.000 2.335 30 Y HA 0.203 4.753 4.550 0.000 0.000 0.323 30 Y C 0.811 176.722 175.900 0.019 0.000 1.224 30 Y CA -0.124 57.984 58.100 0.014 0.000 1.241 30 Y CB 1.429 39.896 38.460 0.012 0.000 1.235 30 Y HN 0.482 nan 8.280 nan 0.000 0.492 31 S N 0.713 116.525 115.700 0.186 0.000 2.545 31 S HA 0.428 4.897 4.470 -0.001 0.000 0.275 31 S C 0.784 175.457 174.600 0.122 0.000 1.299 31 S CA -0.214 58.061 58.200 0.125 0.000 1.048 31 S CB 0.542 63.802 63.200 0.099 0.000 0.938 31 S HN 0.824 nan 8.310 nan 0.000 0.496 32 A N 3.889 126.761 122.820 0.087 0.000 2.208 32 A HA 0.249 4.568 4.320 -0.001 0.000 0.209 32 A C 0.520 178.131 177.584 0.046 0.000 1.161 32 A CA 0.226 52.299 52.037 0.059 0.000 0.782 32 A CB -0.221 18.808 19.000 0.048 0.000 0.816 32 A HN 0.896 nan 8.150 nan 0.000 0.477 33 E N -0.627 119.606 120.200 0.056 0.000 2.429 33 E HA 0.467 4.816 4.350 -0.001 0.000 0.276 33 E C -1.999 174.641 176.600 0.066 0.000 0.953 33 E CA -1.151 55.277 56.400 0.046 0.000 0.787 33 E CB 0.816 30.540 29.700 0.038 0.000 1.307 33 E HN -0.013 nan 8.360 nan 0.000 0.458 34 D N 0.762 121.197 120.400 0.057 0.000 2.210 34 D HA 0.479 5.118 4.640 -0.001 0.000 0.249 34 D C -0.736 175.616 176.300 0.087 0.000 1.078 34 D CA -0.300 53.761 54.000 0.102 0.000 0.875 34 D CB 1.903 42.727 40.800 0.041 0.000 1.175 34 D HN 0.204 nan 8.370 nan 0.000 0.440 35 V N 1.548 121.525 119.914 0.105 0.000 2.851 35 V HA 0.258 4.377 4.120 -0.001 0.000 0.307 35 V C -0.492 175.641 176.094 0.065 0.000 1.129 35 V CA -0.877 61.463 62.300 0.068 0.000 0.932 35 V CB 2.526 34.378 31.823 0.049 0.000 1.024 35 V HN 0.446 nan 8.190 nan 0.000 0.426 36 E N 3.630 123.858 120.200 0.048 0.000 2.165 36 E HA 0.598 4.947 4.350 -0.001 0.000 0.266 36 E C -1.523 175.089 176.600 0.021 0.000 0.889 36 E CA -0.585 55.835 56.400 0.033 0.000 0.756 36 E CB 1.419 31.140 29.700 0.035 0.000 1.131 36 E HN 0.608 nan 8.360 nan 0.000 0.411 37 L N 3.978 125.209 121.223 0.013 0.000 2.262 37 L HA 0.500 4.839 4.340 -0.001 0.000 0.288 37 L C 0.392 177.265 176.870 0.005 0.000 1.035 37 L CA -0.683 54.163 54.840 0.009 0.000 0.820 37 L CB 1.275 43.338 42.059 0.006 0.000 1.204 37 L HN 0.588 nan 8.230 nan 0.000 0.424 38 A N 5.896 128.720 122.820 0.006 0.000 2.386 38 A HA 0.478 4.798 4.320 -0.001 0.000 0.246 38 A C -2.274 175.311 177.584 0.002 0.000 1.089 38 A CA -1.126 50.913 52.037 0.004 0.000 0.790 38 A CB -0.382 18.621 19.000 0.005 0.000 1.042 38 A HN 0.448 nan 8.150 nan 0.000 0.497 39 P HA 0.194 nan 4.420 nan 0.000 0.262 39 P C 0.959 178.259 177.300 -0.000 0.000 1.182 39 P CA 1.947 65.047 63.100 -0.001 0.000 0.761 39 P CB 0.389 32.089 31.700 -0.001 0.000 0.795 40 G N 2.129 110.928 108.800 -0.001 0.000 2.179 40 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.260 40 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.260 40 G C 0.296 175.196 174.900 0.000 0.000 0.977 40 G CA -0.305 44.795 45.100 -0.001 0.000 0.641 40 G HN 0.542 nan 8.290 nan 0.000 0.533 41 R N 0.458 120.959 120.500 0.002 0.000 2.500 41 R HA 0.632 4.972 4.340 -0.001 0.000 0.277 41 R C 0.806 177.109 176.300 0.004 0.000 1.026 41 R CA -0.307 55.795 56.100 0.003 0.000 1.058 41 R CB 0.967 31.270 30.300 0.005 0.000 1.078 41 R HN 0.691 nan 8.270 nan 0.000 0.509 42 R N -0.378 120.125 120.500 0.005 0.000 2.892 42 R HA 0.855 5.194 4.340 -0.001 0.000 0.265 42 R C -1.337 174.968 176.300 0.008 0.000 1.025 42 R CA -1.005 55.098 56.100 0.005 0.000 0.982 42 R CB 1.933 32.235 30.300 0.004 0.000 1.185 42 R HN 0.575 nan 8.270 nan 0.000 0.484 43 A N 1.457 124.283 122.820 0.010 0.000 2.574 43 A HA 0.496 4.815 4.320 -0.001 0.000 0.297 43 A C -1.839 175.754 177.584 0.015 0.000 1.062 43 A CA -0.823 51.222 52.037 0.014 0.000 0.686 43 A CB 1.991 21.001 19.000 0.017 0.000 1.285 43 A HN 0.585 nan 8.150 nan 0.000 0.403 44 L N 2.475 123.707 121.223 0.016 0.000 2.255 44 L HA 0.637 4.977 4.340 -0.001 0.000 0.289 44 L C -0.945 175.940 176.870 0.025 0.000 1.046 44 L CA -0.101 54.750 54.840 0.018 0.000 0.816 44 L CB 1.045 43.115 42.059 0.017 0.000 1.197 44 L HN 0.441 nan 8.230 nan 0.000 0.427 45 V N 5.750 125.680 119.914 0.027 0.000 2.459 45 V HA 0.520 4.639 4.120 -0.001 0.000 0.295 45 V C 0.336 176.454 176.094 0.040 0.000 1.029 45 V CA -0.834 61.487 62.300 0.034 0.000 0.874 45 V CB 1.681 33.525 31.823 0.034 0.000 0.985 45 V HN 0.640 nan 8.190 nan 0.000 0.438 46 R N 1.853 122.380 120.500 0.045 0.000 2.490 46 R HA 0.304 4.644 4.340 -0.001 0.000 0.280 46 R C 1.092 177.428 176.300 0.060 0.000 1.077 46 R CA 0.338 56.468 56.100 0.051 0.000 1.065 46 R CB 0.792 31.120 30.300 0.046 0.000 1.003 46 R HN 0.918 nan 8.270 nan 0.000 0.470 47 T N -1.588 113.007 114.554 0.067 0.000 3.022 47 T HA 0.152 4.502 4.350 -0.001 0.000 0.250 47 T C 1.326 176.081 174.700 0.091 0.000 1.060 47 T CA 0.285 62.435 62.100 0.083 0.000 1.013 47 T CB 0.477 69.391 68.868 0.077 0.000 0.982 47 T HN 0.818 nan 8.240 nan 0.000 0.508 48 G N 1.097 109.938 108.800 0.068 0.000 2.148 48 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.254 48 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.254 48 G C 0.133 175.063 174.900 0.051 0.000 0.981 48 G CA 0.440 45.572 45.100 0.053 0.000 0.670 48 G HN 1.650 nan 8.290 nan 0.000 0.528 49 V N -3.340 116.611 119.914 0.061 0.000 2.962 49 V HA 1.017 5.136 4.120 -0.001 0.000 0.313 49 V C -0.046 176.079 176.094 0.051 0.000 1.099 49 V CA -0.427 61.905 62.300 0.054 0.000 0.971 49 V CB 2.020 33.882 31.823 0.065 0.000 1.028 49 V HN 1.873 nan 8.190 nan 0.000 0.430 50 A N 2.920 125.759 122.820 0.031 0.000 2.386 50 A HA 0.993 5.313 4.320 -0.001 0.000 0.311 50 A C -0.409 177.189 177.584 0.023 0.000 1.068 50 A CA -0.165 51.884 52.037 0.020 0.000 0.743 50 A CB 1.878 20.855 19.000 -0.039 0.000 1.258 50 A HN 2.371 nan 8.150 nan 0.000 0.429 51 V N -1.837 118.102 119.914 0.042 0.000 3.113 51 V HA 0.966 5.085 4.120 -0.001 0.000 0.316 51 V C -0.001 176.116 176.094 0.038 0.000 1.125 51 V CA -0.460 61.864 62.300 0.041 0.000 1.026 51 V CB 1.722 33.577 31.823 0.053 0.000 1.080 51 V HN 1.850 nan 8.190 nan 0.000 0.444 52 A N 1.981 124.822 122.820 0.034 0.000 2.536 52 A HA 0.711 5.031 4.320 -0.001 0.000 0.329 52 A C -0.352 177.262 177.584 0.051 0.000 1.321 52 A CA -0.503 51.557 52.037 0.038 0.000 0.804 52 A CB 0.299 19.313 19.000 0.023 0.000 1.126 52 A HN 1.137 nan 8.150 nan 0.000 0.480 53 V N 4.142 124.097 119.914 0.068 0.000 2.529 53 V HA 0.099 4.219 4.120 -0.001 0.000 0.292 53 V C -1.892 174.244 176.094 0.071 0.000 1.028 53 V CA -0.605 61.732 62.300 0.060 0.000 1.074 53 V CB 0.624 32.484 31.823 0.062 0.000 0.958 53 V HN 0.689 nan 8.190 nan 0.000 0.481 54 P HA 0.046 nan 4.420 nan 0.000 0.269 54 P C -0.376 176.991 177.300 0.112 0.000 1.209 54 P CA -0.354 62.797 63.100 0.085 0.000 0.776 54 P CB 0.314 32.047 31.700 0.056 0.000 0.876 55 F N 2.264 122.223 119.950 0.015 0.000 2.608 55 F HA 0.309 4.836 4.527 0.000 0.000 0.380 55 F C 1.478 177.285 175.800 0.013 0.000 1.083 55 F CA 1.825 59.834 58.000 0.015 0.000 1.266 55 F CB -0.358 38.650 39.000 0.013 0.000 1.076 55 F HN 0.652 nan 8.300 nan 0.000 0.574 56 G N 4.781 113.143 108.800 -0.730 0.000 2.176 56 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.232 56 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.232 56 G C -0.103 174.651 174.900 -0.243 0.000 0.986 56 G CA 0.165 44.939 45.100 -0.542 0.000 0.643 56 G HN 0.675 nan 8.290 nan 0.000 0.522 57 M N -0.723 118.786 119.600 -0.152 0.000 2.719 57 M HA 0.803 5.283 4.480 -0.001 0.000 0.291 57 M C -0.821 175.452 176.300 -0.044 0.000 1.264 57 M CA -1.114 54.141 55.300 -0.076 0.000 0.811 57 M CB 2.746 35.322 32.600 -0.040 0.000 1.756 57 M HN 0.284 nan 8.290 nan 0.000 0.464 58 V N 0.115 120.013 119.914 -0.026 0.000 2.888 58 V HA 0.838 4.957 4.120 -0.001 0.000 0.309 58 V C -0.864 175.224 176.094 -0.010 0.000 1.114 58 V CA -0.290 62.003 62.300 -0.011 0.000 0.940 58 V CB 2.252 34.066 31.823 -0.013 0.000 1.021 58 V HN 0.914 nan 8.190 nan 0.000 0.426 59 G N 5.392 114.190 108.800 -0.002 0.000 2.356 59 G HA2 0.660 4.620 3.960 -0.001 0.000 0.298 59 G HA3 0.660 4.620 3.960 -0.001 0.000 0.298 59 G C -1.279 173.606 174.900 -0.025 0.000 1.145 59 G CA -0.514 44.578 45.100 -0.013 0.000 0.850 59 G HN 0.761 nan 8.290 nan 0.000 0.487 60 L N 2.199 123.386 121.223 -0.061 0.000 2.376 60 L HA 0.372 4.711 4.340 -0.001 0.000 0.275 60 L C -0.487 176.320 176.870 -0.104 0.000 0.987 60 L CA -1.019 53.791 54.840 -0.049 0.000 0.828 60 L CB 2.480 44.520 42.059 -0.030 0.000 1.249 60 L HN 0.193 nan 8.230 nan 0.000 0.409 61 V N 2.531 122.458 119.914 0.021 0.000 2.364 61 V HA 0.358 4.477 4.120 -0.001 0.000 0.272 61 V C -0.226 175.982 176.094 0.190 0.000 1.036 61 V CA -0.348 61.969 62.300 0.028 0.000 0.880 61 V CB 0.814 32.650 31.823 0.021 0.000 0.991 61 V HN 0.649 nan 8.190 nan 0.000 0.460 62 H N 4.947 124.003 119.070 -0.022 0.000 2.569 62 H HA 0.427 4.984 4.556 0.002 0.000 0.357 62 H C -2.492 172.821 175.328 -0.024 0.000 1.153 62 H CA -2.415 53.620 56.048 -0.022 0.000 1.193 62 H CB 2.492 32.242 29.762 -0.020 0.000 1.602 62 H HN 0.420 nan 8.280 nan 0.000 0.523 63 P HA 0.053 nan 4.420 nan 0.000 0.272 63 P C -0.512 176.809 177.300 0.035 0.000 1.223 63 P CA -0.202 62.920 63.100 0.037 0.000 0.784 63 P CB 0.758 32.462 31.700 0.007 0.000 0.923 64 R N 1.011 121.518 120.500 0.011 0.000 2.438 64 R HA 0.137 4.477 4.340 -0.001 0.000 0.287 64 R C 1.546 177.847 176.300 0.002 0.000 1.077 64 R CA -0.030 56.071 56.100 0.003 0.000 1.034 64 R CB 0.257 30.548 30.300 -0.015 0.000 0.993 64 R HN 0.560 nan 8.270 nan 0.000 0.459 65 S N 1.977 117.680 115.700 0.005 0.000 2.368 65 S HA -0.112 4.357 4.470 -0.001 0.000 0.224 65 S C 1.977 176.576 174.600 -0.001 0.000 1.029 65 S CA 0.865 59.066 58.200 0.002 0.000 0.988 65 S CB -0.322 62.881 63.200 0.006 0.000 0.838 65 S HN 0.779 nan 8.310 nan 0.000 0.462 66 G N 2.159 110.959 108.800 -0.001 0.000 2.433 66 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.216 66 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.216 66 G C 1.474 176.371 174.900 -0.006 0.000 1.186 66 G CA 0.950 46.049 45.100 -0.002 0.000 0.779 66 G HN 0.499 nan 8.290 nan 0.000 0.543 67 L N 0.842 122.060 121.223 -0.008 0.000 2.141 67 L HA -0.002 4.337 4.340 -0.001 0.000 0.209 67 L C 3.397 180.261 176.870 -0.009 0.000 1.094 67 L CA 0.789 55.623 54.840 -0.010 0.000 0.763 67 L CB -0.389 41.663 42.059 -0.013 0.000 0.908 67 L HN 0.300 nan 8.230 nan 0.000 0.437 68 A N -0.273 122.542 122.820 -0.008 0.000 1.873 68 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 68 A C 2.403 179.982 177.584 -0.009 0.000 1.193 68 A CA 2.677 54.708 52.037 -0.009 0.000 0.629 68 A CB -0.977 18.017 19.000 -0.010 0.000 0.826 68 A HN 0.367 nan 8.150 nan 0.000 0.447 69 T N -1.463 113.086 114.554 -0.008 0.000 2.809 69 T HA -0.053 4.297 4.350 -0.001 0.000 0.260 69 T C 2.125 176.820 174.700 -0.007 0.000 1.039 69 T CA 1.395 63.490 62.100 -0.007 0.000 1.141 69 T CB -0.150 68.714 68.868 -0.006 0.000 0.869 69 T HN 0.553 nan 8.240 nan 0.000 0.437 70 R N 0.921 121.417 120.500 -0.007 0.000 2.075 70 R HA -0.040 4.300 4.340 -0.001 0.000 0.232 70 R C 2.034 178.328 176.300 -0.009 0.000 1.126 70 R CA 1.599 57.695 56.100 -0.008 0.000 0.963 70 R CB -0.019 30.276 30.300 -0.008 0.000 0.858 70 R HN 0.419 nan 8.270 nan 0.000 0.435 71 V N -4.250 115.658 119.914 -0.011 0.000 3.432 71 V HA 0.479 4.598 4.120 -0.001 0.000 0.298 71 V C 0.718 176.806 176.094 -0.010 0.000 1.464 71 V CA 0.248 62.541 62.300 -0.011 0.000 1.046 71 V CB 0.527 32.340 31.823 -0.015 0.000 0.887 71 V HN 0.406 nan 8.190 nan 0.000 0.441 72 G N 1.121 109.915 108.800 -0.009 0.000 2.147 72 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.244 72 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.244 72 G C -0.253 174.641 174.900 -0.009 0.000 1.005 72 G CA 0.369 45.463 45.100 -0.009 0.000 0.713 72 G HN 0.782 nan 8.290 nan 0.000 0.515 73 L N 1.444 122.662 121.223 -0.009 0.000 2.410 73 L HA 0.716 5.055 4.340 -0.001 0.000 0.273 73 L C 0.517 177.383 176.870 -0.008 0.000 1.144 73 L CA 0.880 55.715 54.840 -0.008 0.000 0.863 73 L CB 1.244 43.298 42.059 -0.009 0.000 1.140 73 L HN 0.261 nan 8.230 nan 0.000 0.463 74 S N 4.454 120.150 115.700 -0.007 0.000 2.811 74 S HA 0.739 5.209 4.470 -0.001 0.000 0.311 74 S C -0.833 173.764 174.600 -0.005 0.000 1.152 74 S CA -0.732 57.464 58.200 -0.008 0.000 0.864 74 S CB 1.016 64.209 63.200 -0.011 0.000 1.226 74 S HN 0.473 nan 8.310 nan 0.000 0.541 75 I N 2.310 122.876 120.570 -0.006 0.000 2.447 75 I HA 0.302 4.471 4.170 -0.001 0.000 0.287 75 I C 0.871 176.984 176.117 -0.007 0.000 1.023 75 I CA -0.573 60.725 61.300 -0.003 0.000 1.083 75 I CB 2.004 40.006 38.000 0.004 0.000 1.245 75 I HN 0.428 nan 8.210 nan 0.000 0.434 76 V N 4.637 124.547 119.914 -0.006 0.000 2.332 76 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 76 V C 1.768 177.856 176.094 -0.011 0.000 1.055 76 V CA 2.103 64.398 62.300 -0.008 0.000 1.038 76 V CB -0.612 31.207 31.823 -0.006 0.000 0.651 76 V HN 0.956 nan 8.190 nan 0.000 0.450 77 N N -0.505 118.188 118.700 -0.010 0.000 2.279 77 N HA 0.035 4.774 4.740 -0.001 0.000 0.226 77 N C 0.462 175.966 175.510 -0.011 0.000 1.126 77 N CA 0.163 53.206 53.050 -0.013 0.000 0.846 77 N CB 0.264 38.741 38.487 -0.017 0.000 1.050 77 N HN 0.320 nan 8.380 nan 0.000 0.502 78 S N 2.426 118.119 115.700 -0.012 0.000 2.549 78 S HA 0.166 4.635 4.470 -0.001 0.000 0.286 78 S C -2.085 172.496 174.600 -0.031 0.000 1.314 78 S CA -0.823 57.369 58.200 -0.014 0.000 1.062 78 S CB 0.046 63.229 63.200 -0.029 0.000 0.865 78 S HN 0.289 nan 8.310 nan 0.000 0.498 79 P HA 0.269 nan 4.420 nan 0.000 0.282 79 P C -0.027 177.300 177.300 0.046 0.000 1.262 79 P CA -0.371 62.753 63.100 0.040 0.000 0.773 79 P CB 0.476 32.216 31.700 0.068 0.000 0.879 80 G N 2.531 111.361 108.800 0.050 0.000 2.313 80 G HA2 0.259 4.219 3.960 -0.001 0.000 0.250 80 G HA3 0.259 4.219 3.960 -0.001 0.000 0.250 80 G C -0.216 174.685 174.900 0.003 0.000 1.281 80 G CA -0.080 45.026 45.100 0.009 0.000 0.917 80 G HN 0.443 nan 8.290 nan 0.000 0.501 81 T N 3.975 118.513 114.554 -0.027 0.000 2.743 81 T HA 0.323 4.673 4.350 -0.001 0.000 0.292 81 T C 0.226 174.883 174.700 -0.072 0.000 0.972 81 T CA -0.360 61.721 62.100 -0.032 0.000 0.967 81 T CB 0.916 69.768 68.868 -0.027 0.000 0.926 81 T HN 0.247 nan 8.240 nan 0.000 0.459 82 I N 4.131 124.671 120.570 -0.049 0.000 2.306 82 I HA 0.250 4.420 4.170 -0.001 0.000 0.288 82 I C 0.478 176.599 176.117 0.007 0.000 1.036 82 I CA -0.938 60.334 61.300 -0.046 0.000 1.221 82 I CB 0.461 38.467 38.000 0.010 0.000 1.385 82 I HN 0.548 nan 8.210 nan 0.000 0.472 83 D N 4.839 125.247 120.400 0.014 0.000 2.341 83 D HA 0.179 4.818 4.640 -0.001 0.000 0.245 83 D C 1.114 177.486 176.300 0.120 0.000 1.106 83 D CA -0.134 53.903 54.000 0.062 0.000 0.905 83 D CB 1.870 42.707 40.800 0.061 0.000 1.202 83 D HN 0.567 nan 8.370 nan 0.000 0.426 84 A N 2.112 124.998 122.820 0.110 0.000 2.024 84 A HA -0.118 4.201 4.320 -0.001 0.000 0.220 84 A C 1.984 179.656 177.584 0.145 0.000 1.164 84 A CA 1.883 54.000 52.037 0.133 0.000 0.643 84 A CB -0.619 18.484 19.000 0.171 0.000 0.806 84 A HN 0.670 nan 8.150 nan 0.000 0.451 85 G N -2.688 106.201 108.800 0.148 0.000 2.712 85 G HA2 0.109 4.069 3.960 -0.001 0.000 0.212 85 G HA3 0.109 4.069 3.960 -0.001 0.000 0.212 85 G C 0.426 175.411 174.900 0.141 0.000 1.142 85 G CA 0.154 45.329 45.100 0.124 0.000 0.789 85 G HN 0.457 nan 8.290 nan 0.000 0.535 86 Y N 1.543 121.863 120.300 0.033 0.000 2.402 86 Y HA 0.417 4.969 4.550 0.003 0.000 0.333 86 Y C 0.993 176.906 175.900 0.021 0.000 1.076 86 Y CA -0.667 57.448 58.100 0.024 0.000 1.299 86 Y CB 0.813 39.286 38.460 0.022 0.000 1.197 86 Y HN -0.108 nan 8.280 nan 0.000 0.517 87 R N 3.887 124.056 120.500 -0.553 0.000 2.572 87 R HA 0.251 4.590 4.340 -0.001 0.000 0.370 87 R C 0.438 176.390 176.300 -0.579 0.000 1.005 87 R CA 0.268 56.125 56.100 -0.405 0.000 1.146 87 R CB 0.559 30.741 30.300 -0.197 0.000 1.390 87 R HN 0.846 nan 8.270 nan 0.000 0.553 88 G N 0.475 108.540 108.800 -1.226 0.000 2.543 88 G HA2 0.139 4.099 3.960 -0.001 0.000 0.290 88 G HA3 0.139 4.099 3.960 -0.001 0.000 0.290 88 G C -0.613 174.130 174.900 -0.262 0.000 1.310 88 G CA -0.398 44.291 45.100 -0.684 0.000 1.025 88 G HN 0.100 nan 8.290 nan 0.000 0.502 89 E N -0.829 119.374 120.200 0.005 0.000 2.376 89 E HA 0.110 4.459 4.350 -0.001 0.000 0.266 89 E C 0.101 176.842 176.600 0.236 0.000 1.009 89 E CA -0.191 56.271 56.400 0.103 0.000 0.902 89 E CB 0.342 30.090 29.700 0.080 0.000 0.972 89 E HN 0.210 nan 8.360 nan 0.000 0.439 90 I N 5.128 125.810 120.570 0.186 0.000 2.471 90 I HA 0.078 4.248 4.170 -0.001 0.000 0.286 90 I C 0.309 176.485 176.117 0.098 0.000 1.079 90 I CA 0.317 61.711 61.300 0.157 0.000 1.398 90 I CB 0.510 38.575 38.000 0.109 0.000 1.403 90 I HN 0.374 nan 8.210 nan 0.000 0.530 91 K N 5.393 125.836 120.400 0.071 0.000 2.318 91 K HA 0.699 5.018 4.320 -0.001 0.000 0.249 91 K C -1.331 175.283 176.600 0.024 0.000 0.942 91 K CA -0.847 55.468 56.287 0.048 0.000 0.808 91 K CB 2.950 35.479 32.500 0.048 0.000 1.189 91 K HN 0.239 nan 8.250 nan 0.000 0.428 92 V N 1.679 121.606 119.914 0.023 0.000 2.409 92 V HA 0.302 4.422 4.120 -0.001 0.000 0.291 92 V C -0.205 175.896 176.094 0.012 0.000 1.020 92 V CA -0.926 61.382 62.300 0.014 0.000 0.848 92 V CB 1.407 33.238 31.823 0.015 0.000 0.990 92 V HN 0.921 nan 8.190 nan 0.000 0.430 93 A N 6.854 129.677 122.820 0.005 0.000 2.990 93 A HA 0.478 4.797 4.320 -0.001 0.000 0.282 93 A C 0.177 177.764 177.584 0.004 0.000 1.688 93 A CA -0.151 51.888 52.037 0.004 0.000 1.391 93 A CB -0.674 18.325 19.000 -0.001 0.000 1.112 93 A HN 0.809 nan 8.150 nan 0.000 0.588 94 L N 1.551 122.778 121.223 0.007 0.000 2.456 94 L HA 0.348 4.687 4.340 -0.001 0.000 0.272 94 L C 0.249 177.121 176.870 0.004 0.000 1.189 94 L CA 0.304 55.148 54.840 0.005 0.000 0.846 94 L CB 0.718 42.782 42.059 0.008 0.000 1.111 94 L HN 0.625 nan 8.230 nan 0.000 0.475 95 I N 2.618 123.189 120.570 0.001 0.000 2.686 95 I HA 0.280 4.450 4.170 -0.001 0.000 0.295 95 I C -0.768 175.348 176.117 -0.002 0.000 1.114 95 I CA -0.681 60.618 61.300 -0.000 0.000 1.038 95 I CB 2.236 40.234 38.000 -0.002 0.000 1.238 95 I HN 0.520 nan 8.210 nan 0.000 0.420 96 N N 7.136 125.835 118.700 -0.002 0.000 2.469 96 N HA 0.284 5.024 4.740 -0.001 0.000 0.239 96 N C 0.181 175.689 175.510 -0.004 0.000 1.053 96 N CA -0.112 52.936 53.050 -0.003 0.000 0.937 96 N CB 0.609 39.095 38.487 -0.002 0.000 1.163 96 N HN 0.663 nan 8.380 nan 0.000 0.509 97 L N 1.036 122.256 121.223 -0.005 0.000 2.591 97 L HA 0.159 4.498 4.340 -0.001 0.000 0.228 97 L C 0.513 177.379 176.870 -0.006 0.000 1.133 97 L CA -0.075 54.762 54.840 -0.006 0.000 0.880 97 L CB -0.329 41.725 42.059 -0.008 0.000 1.033 97 L HN 0.436 nan 8.230 nan 0.000 0.450 98 D N 0.651 121.047 120.400 -0.006 0.000 2.443 98 D HA 0.022 4.661 4.640 -0.001 0.000 0.239 98 D C -1.387 174.911 176.300 -0.004 0.000 1.136 98 D CA -1.159 52.838 54.000 -0.006 0.000 0.879 98 D CB 1.256 42.052 40.800 -0.006 0.000 1.195 98 D HN -0.115 nan 8.370 nan 0.000 0.443 99 P HA 0.071 nan 4.420 nan 0.000 0.222 99 P C -0.031 177.267 177.300 -0.002 0.000 1.153 99 P CA 0.723 63.821 63.100 -0.003 0.000 0.798 99 P CB 0.427 32.125 31.700 -0.003 0.000 0.796 100 A N -1.572 121.246 122.820 -0.003 0.000 2.141 100 A HA 0.617 4.937 4.320 -0.001 0.000 0.196 100 A C 1.030 178.613 177.584 -0.002 0.000 1.502 100 A CA 0.406 52.442 52.037 -0.002 0.000 1.075 100 A CB -0.154 18.845 19.000 -0.002 0.000 1.217 100 A HN 0.150 nan 8.150 nan 0.000 0.477 101 A N 1.565 124.382 122.820 -0.004 0.000 2.271 101 A HA 0.685 5.005 4.320 -0.001 0.000 0.317 101 A C -2.908 174.673 177.584 -0.005 0.000 1.245 101 A CA -1.615 50.419 52.037 -0.005 0.000 0.857 101 A CB 0.066 19.062 19.000 -0.006 0.000 1.175 101 A HN 0.131 nan 8.150 nan 0.000 0.512 102 P HA 0.213 nan 4.420 nan 0.000 0.269 102 P C -0.682 176.612 177.300 -0.010 0.000 1.209 102 P CA 0.250 63.348 63.100 -0.004 0.000 0.776 102 P CB 0.456 32.156 31.700 -0.001 0.000 0.876 103 I N 1.899 122.463 120.570 -0.010 0.000 2.354 103 I HA 0.238 4.407 4.170 -0.001 0.000 0.292 103 I C -0.292 175.812 176.117 -0.023 0.000 0.989 103 I CA -0.883 60.406 61.300 -0.018 0.000 1.188 103 I CB 1.528 39.519 38.000 -0.014 0.000 1.342 103 I HN -0.041 nan 8.210 nan 0.000 0.457 104 V N 7.445 127.329 119.914 -0.050 0.000 2.394 104 V HA 0.365 4.484 4.120 -0.001 0.000 0.282 104 V C -0.009 176.020 176.094 -0.108 0.000 1.031 104 V CA -0.602 61.650 62.300 -0.080 0.000 0.881 104 V CB 1.858 33.590 31.823 -0.150 0.000 0.982 104 V HN 0.388 nan 8.190 nan 0.000 0.451 105 V N 5.106 124.995 119.914 -0.042 0.000 2.448 105 V HA 0.478 4.597 4.120 -0.001 0.000 0.295 105 V C -0.371 175.797 176.094 0.124 0.000 1.025 105 V CA -0.610 61.689 62.300 -0.001 0.000 0.859 105 V CB 1.527 33.371 31.823 0.035 0.000 0.988 105 V HN 0.893 nan 8.190 nan 0.000 0.431 106 H N 2.769 121.856 119.070 0.028 0.000 2.573 106 H HA 0.481 5.036 4.556 -0.001 0.000 0.351 106 H C 0.257 175.610 175.328 0.041 0.000 1.163 106 H CA -1.089 54.977 56.048 0.029 0.000 1.205 106 H CB 1.561 31.338 29.762 0.025 0.000 1.605 106 H HN 0.563 nan 8.280 nan 0.000 0.525 107 R N 0.989 121.578 120.500 0.148 0.000 2.523 107 R HA -0.073 4.266 4.340 -0.001 0.000 0.281 107 R C 0.718 177.080 176.300 0.103 0.000 0.969 107 R CA 1.480 57.636 56.100 0.092 0.000 1.093 107 R CB -0.284 30.035 30.300 0.033 0.000 0.917 107 R HN 1.066 nan 8.270 nan 0.000 0.408 108 G N 2.842 111.714 108.800 0.121 0.000 2.217 108 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.246 108 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.246 108 G C -0.315 174.748 174.900 0.273 0.000 0.990 108 G CA 0.213 45.398 45.100 0.142 0.000 0.627 108 G HN 0.688 nan 8.290 nan 0.000 0.522 109 D N 0.729 121.250 120.400 0.203 0.000 2.382 109 D HA 0.477 5.117 4.640 -0.001 0.000 0.240 109 D C 1.004 177.380 176.300 0.127 0.000 1.146 109 D CA 0.079 54.168 54.000 0.148 0.000 0.897 109 D CB 0.431 41.280 40.800 0.081 0.000 1.197 109 D HN 0.395 nan 8.370 nan 0.000 0.432 110 R N 1.202 121.701 120.500 -0.002 0.000 2.221 110 R HA 0.358 4.697 4.340 -0.001 0.000 0.327 110 R C 0.865 177.108 176.300 -0.096 0.000 1.033 110 R CA -0.192 55.797 56.100 -0.185 0.000 0.887 110 R CB 0.739 30.877 30.300 -0.270 0.000 1.057 110 R HN 0.493 nan 8.270 nan 0.000 0.455 111 I N -1.691 118.826 120.570 -0.089 0.000 4.227 111 I HA 0.570 4.739 4.170 -0.001 0.000 0.334 111 I C 0.216 176.311 176.117 -0.038 0.000 1.341 111 I CA -0.296 60.980 61.300 -0.039 0.000 1.123 111 I CB 0.872 38.869 38.000 -0.006 0.000 1.097 111 I HN 0.476 nan 8.210 nan 0.000 0.399 112 A N 1.599 124.381 122.820 -0.063 0.000 2.540 112 A HA 0.670 4.989 4.320 -0.001 0.000 0.291 112 A C -1.688 175.857 177.584 -0.066 0.000 1.083 112 A CA -0.667 51.346 52.037 -0.039 0.000 0.650 112 A CB 1.027 20.016 19.000 -0.019 0.000 1.292 112 A HN 0.365 nan 8.150 nan 0.000 0.435 113 Q N 0.009 119.784 119.800 -0.041 0.000 2.394 113 Q HA 0.792 5.132 4.340 -0.001 0.000 0.273 113 Q C -1.676 174.265 176.000 -0.099 0.000 1.089 113 Q CA -0.855 54.905 55.803 -0.071 0.000 0.812 113 Q CB 2.172 30.877 28.738 -0.056 0.000 1.353 113 Q HN 0.939 nan 8.270 nan 0.000 0.438 114 L N 2.688 123.846 121.223 -0.108 0.000 2.305 114 L HA 0.500 4.840 4.340 -0.001 0.000 0.284 114 L C -1.883 174.900 176.870 -0.145 0.000 1.013 114 L CA -0.509 54.261 54.840 -0.117 0.000 0.819 114 L CB 1.367 43.390 42.059 -0.060 0.000 1.227 114 L HN 0.701 nan 8.230 nan 0.000 0.417 115 L N 5.260 126.352 121.223 -0.218 0.000 2.334 115 L HA 0.690 5.029 4.340 -0.001 0.000 0.272 115 L C -0.590 176.211 176.870 -0.115 0.000 1.020 115 L CA -0.522 54.206 54.840 -0.188 0.000 0.812 115 L CB 2.125 44.008 42.059 -0.293 0.000 1.264 115 L HN 0.314 nan 8.230 nan 0.000 0.439 116 V N 1.793 121.664 119.914 -0.072 0.000 2.448 116 V HA 0.574 4.694 4.120 -0.001 0.000 0.295 116 V C -0.397 175.675 176.094 -0.036 0.000 1.025 116 V CA -0.647 61.627 62.300 -0.043 0.000 0.859 116 V CB 1.517 33.325 31.823 -0.025 0.000 0.988 116 V HN 0.753 nan 8.190 nan 0.000 0.431 117 Q N 2.815 122.598 119.800 -0.030 0.000 2.451 117 Q HA 0.592 4.931 4.340 -0.001 0.000 0.281 117 Q C -0.699 175.283 176.000 -0.031 0.000 1.099 117 Q CA -1.050 54.738 55.803 -0.024 0.000 0.806 117 Q CB 2.982 31.711 28.738 -0.015 0.000 1.419 117 Q HN 0.606 nan 8.270 nan 0.000 0.427 118 R N 0.251 120.731 120.500 -0.033 0.000 2.694 118 R HA 0.375 4.715 4.340 -0.001 0.000 0.268 118 R C -0.617 175.653 176.300 -0.049 0.000 1.061 118 R CA -0.133 55.937 56.100 -0.049 0.000 1.133 118 R CB 0.726 30.998 30.300 -0.046 0.000 1.020 118 R HN 0.310 nan 8.270 nan 0.000 0.475 119 V N 1.636 121.507 119.914 -0.071 0.000 2.925 119 V HA 0.215 4.334 4.120 -0.001 0.000 0.311 119 V C -1.047 175.001 176.094 -0.077 0.000 1.104 119 V CA -0.791 61.472 62.300 -0.062 0.000 0.954 119 V CB 2.312 34.101 31.823 -0.056 0.000 1.022 119 V HN 0.655 nan 8.190 nan 0.000 0.427 120 E N 5.258 125.425 120.200 -0.055 0.000 2.167 120 E HA 0.327 4.676 4.350 -0.001 0.000 0.284 120 E C -0.625 175.945 176.600 -0.049 0.000 1.016 120 E CA -0.183 56.185 56.400 -0.053 0.000 0.817 120 E CB 1.614 31.295 29.700 -0.032 0.000 1.080 120 E HN 0.578 nan 8.360 nan 0.000 0.397 121 L N 4.141 125.326 121.223 -0.062 0.000 2.536 121 L HA 0.108 4.447 4.340 -0.001 0.000 0.242 121 L C 0.328 177.195 176.870 -0.005 0.000 1.280 121 L CA -0.682 54.134 54.840 -0.040 0.000 1.221 121 L CB -0.145 41.873 42.059 -0.068 0.000 1.449 121 L HN 0.239 nan 8.230 nan 0.000 0.405 122 V N -1.363 118.550 119.914 -0.001 0.000 2.763 122 V HA 0.131 4.250 4.120 -0.001 0.000 0.306 122 V C 0.307 176.413 176.094 0.020 0.000 1.059 122 V CA -0.609 61.696 62.300 0.009 0.000 1.138 122 V CB 1.063 32.892 31.823 0.009 0.000 0.940 122 V HN 0.573 nan 8.190 nan 0.000 0.489 123 E N 4.185 124.399 120.200 0.024 0.000 2.089 123 E HA 0.433 4.783 4.350 -0.001 0.000 0.284 123 E C -0.789 175.828 176.600 0.028 0.000 1.023 123 E CA -0.523 55.894 56.400 0.028 0.000 0.819 123 E CB 0.921 30.638 29.700 0.029 0.000 1.076 123 E HN 0.710 nan 8.360 nan 0.000 0.396 124 L N 4.406 125.646 121.223 0.028 0.000 2.453 124 L HA 0.228 4.568 4.340 -0.001 0.000 0.272 124 L C -0.503 176.384 176.870 0.027 0.000 1.182 124 L CA 0.070 54.928 54.840 0.031 0.000 0.858 124 L CB 1.156 43.232 42.059 0.028 0.000 1.120 124 L HN 0.458 nan 8.230 nan 0.000 0.474 125 V N 3.298 123.231 119.914 0.031 0.000 2.443 125 V HA 0.252 4.371 4.120 -0.001 0.000 0.293 125 V C 0.020 176.123 176.094 0.015 0.000 1.021 125 V CA -0.925 61.389 62.300 0.023 0.000 0.848 125 V CB 1.539 33.379 31.823 0.028 0.000 0.998 125 V HN 0.725 nan 8.190 nan 0.000 0.424 126 E N 3.616 123.815 120.200 -0.001 0.000 2.366 126 E HA 0.393 4.742 4.350 -0.001 0.000 0.266 126 E C -0.356 176.218 176.600 -0.043 0.000 1.015 126 E CA -0.242 56.143 56.400 -0.025 0.000 0.906 126 E CB 1.227 30.911 29.700 -0.028 0.000 0.979 126 E HN 0.659 nan 8.360 nan 0.000 0.443 127 V N 1.515 121.376 119.914 -0.089 0.000 3.019 127 V HA 0.346 4.466 4.120 -0.001 0.000 0.317 127 V C 1.063 177.057 176.094 -0.167 0.000 1.094 127 V CA 0.072 62.302 62.300 -0.117 0.000 1.000 127 V CB 1.513 33.263 31.823 -0.120 0.000 1.060 127 V HN 0.807 nan 8.190 nan 0.000 0.443 128 S N 1.349 116.967 115.700 -0.136 0.000 2.345 128 S HA 0.049 4.518 4.470 -0.001 0.000 0.220 128 S C 0.940 175.425 174.600 -0.192 0.000 1.031 128 S CA 0.885 59.009 58.200 -0.128 0.000 0.996 128 S CB -0.590 62.562 63.200 -0.079 0.000 0.882 128 S HN 2.085 nan 8.310 nan 0.000 0.445 129 S N -0.999 114.552 115.700 -0.248 0.000 2.595 129 S HA 0.672 5.142 4.470 -0.001 0.000 0.270 129 S C -1.148 173.277 174.600 -0.291 0.000 1.145 129 S CA -1.219 56.812 58.200 -0.282 0.000 0.825 129 S CB 0.135 63.271 63.200 -0.108 0.000 1.107 129 S HN 0.260 nan 8.310 nan 0.000 0.461 130 F N 0.000 119.950 119.950 -0.000 0.000 2.286 130 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 130 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 130 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 130 F HN 0.000 nan 8.300 nan 0.000 0.574