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 1iwp_1_M DATA FIRST_RESID 4 DATA SEQUENCE KTMRVQDYPL ATRCPEHILT PTGKPLTDIT LEKVLSGEVG PQDVRISRQT DATA SEQUENCE LEYQAQIAEQ MQRHAVARNF RRAAELIAIP DERILAIYNA LRPFRSSQAE DATA SEQUENCE LLAIADELEH TWHATVNAAF VRESAEVYQQ RHKLRKGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.693 176.600 0.154 0.000 0.988 4 K CA 0.000 56.352 56.287 0.108 0.000 0.838 4 K CB 0.000 32.539 32.500 0.065 0.000 1.064 5 T N 0.283 114.865 114.554 0.048 0.000 2.863 5 T HA 0.717 5.067 4.350 0.000 0.000 0.285 5 T C 0.005 174.656 174.700 -0.082 0.000 1.009 5 T CA -0.902 61.226 62.100 0.047 0.000 0.989 5 T CB 1.426 70.314 68.868 0.034 0.000 1.004 5 T HN -0.013 nan 8.240 nan 0.000 0.455 6 M N 2.054 121.606 119.600 -0.081 0.000 2.444 6 M HA 0.637 5.117 4.480 0.000 0.000 0.319 6 M C 0.035 176.295 176.300 -0.067 0.000 1.183 6 M CA -0.786 54.413 55.300 -0.169 0.000 1.032 6 M CB 1.748 34.222 32.600 -0.209 0.000 1.569 6 M HN 0.843 nan 8.290 nan 0.000 0.468 7 R N -0.026 120.433 120.500 -0.068 0.000 2.807 7 R HA 0.527 4.867 4.340 0.000 0.000 0.276 7 R C 0.202 176.498 176.300 -0.007 0.000 0.979 7 R CA -0.542 55.540 56.100 -0.030 0.000 0.928 7 R CB 0.938 31.219 30.300 -0.031 0.000 1.191 7 R HN 0.461 nan 8.270 nan 0.000 0.471 8 V N 2.992 122.902 119.914 -0.006 0.000 2.370 8 V HA -0.344 3.776 4.120 0.000 0.000 0.252 8 V C 1.890 178.009 176.094 0.042 0.000 1.068 8 V CA 2.560 64.860 62.300 0.001 0.000 1.061 8 V CB -0.728 31.081 31.823 -0.024 0.000 0.656 8 V HN 0.848 nan 8.190 nan 0.000 0.455 9 Q N -0.581 119.232 119.800 0.022 0.000 2.437 9 Q HA -0.165 4.175 4.340 0.000 0.000 0.210 9 Q C 1.125 177.143 176.000 0.029 0.000 0.972 9 Q CA 1.570 57.389 55.803 0.027 0.000 0.903 9 Q CB -0.260 28.482 28.738 0.007 0.000 0.967 9 Q HN 0.550 nan 8.270 nan 0.000 0.486 10 D N -0.283 120.132 120.400 0.024 0.000 2.339 10 D HA -0.003 4.637 4.640 0.000 0.000 0.217 10 D C -0.672 175.655 176.300 0.046 0.000 1.050 10 D CA 0.188 54.185 54.000 -0.004 0.000 0.856 10 D CB 0.189 40.942 40.800 -0.078 0.000 0.922 10 D HN 0.281 nan 8.370 nan 0.000 0.518 11 Y N 2.461 122.738 120.300 -0.039 0.000 2.361 11 Y HA 0.330 4.880 4.550 0.000 0.000 0.332 11 Y C -2.324 173.567 175.900 -0.015 0.000 1.101 11 Y CA -2.425 55.662 58.100 -0.023 0.000 1.137 11 Y CB 1.358 39.812 38.460 -0.010 0.000 1.207 11 Y HN -0.204 nan 8.280 nan 0.000 0.463 12 P HA 0.098 nan 4.420 nan 0.000 0.279 12 P C 0.497 177.573 177.300 -0.373 0.000 1.239 12 P CA 0.012 62.521 63.100 -0.985 0.000 0.789 12 P CB 1.531 32.693 31.700 -0.896 0.000 0.933 13 L N 2.473 123.535 121.223 -0.268 0.000 2.042 13 L HA -0.227 4.113 4.340 0.000 0.000 0.210 13 L C 2.579 179.398 176.870 -0.086 0.000 1.076 13 L CA 2.077 56.857 54.840 -0.101 0.000 0.749 13 L CB -1.140 40.907 42.059 -0.019 0.000 0.893 13 L HN 0.402 nan 8.230 nan 0.000 0.432 14 A N -1.077 121.671 122.820 -0.119 0.000 1.978 14 A HA -0.248 4.072 4.320 0.000 0.000 0.220 14 A C 2.420 179.959 177.584 -0.076 0.000 1.170 14 A CA 2.551 54.538 52.037 -0.083 0.000 0.636 14 A CB -0.634 18.309 19.000 -0.095 0.000 0.810 14 A HN 0.424 nan 8.150 nan 0.000 0.448 15 T N -2.396 112.098 114.554 -0.100 0.000 3.042 15 T HA 0.049 4.399 4.350 0.000 0.000 0.245 15 T C 2.053 176.721 174.700 -0.053 0.000 1.029 15 T CA 0.529 62.584 62.100 -0.074 0.000 1.120 15 T CB -0.129 68.687 68.868 -0.086 0.000 0.917 15 T HN 0.404 nan 8.240 nan 0.000 0.467 16 R N 0.190 120.654 120.500 -0.059 0.000 2.112 16 R HA 0.209 4.549 4.340 0.000 0.000 0.216 16 R C 0.861 177.159 176.300 -0.005 0.000 1.080 16 R CA 0.678 56.759 56.100 -0.032 0.000 0.996 16 R CB -0.300 29.979 30.300 -0.034 0.000 0.902 16 R HN 0.363 nan 8.270 nan 0.000 0.449 17 C N 0.690 119.993 119.300 0.005 0.000 3.206 17 C HA 0.330 4.790 4.460 0.000 0.000 0.206 17 C C -1.789 173.245 174.990 0.075 0.000 1.836 17 C CA -1.262 57.811 59.018 0.092 0.000 1.382 17 C CB 0.783 28.591 27.740 0.114 0.000 2.405 17 C HN 0.130 nan 8.230 nan 0.000 0.516 18 P HA -0.190 nan 4.420 nan 0.000 0.216 18 P C 1.311 178.603 177.300 -0.014 0.000 1.157 18 P CA 1.913 65.010 63.100 -0.004 0.000 0.880 18 P CB 0.181 31.868 31.700 -0.022 0.000 0.791 19 E N -1.496 118.661 120.200 -0.071 0.000 2.171 19 E HA -0.225 4.125 4.350 0.000 0.000 0.197 19 E C 1.668 178.162 176.600 -0.176 0.000 0.997 19 E CA 1.256 57.564 56.400 -0.153 0.000 0.810 19 E CB -1.455 28.094 29.700 -0.252 0.000 0.738 19 E HN 0.501 nan 8.360 nan 0.000 0.467 20 H N -0.285 118.800 119.070 0.026 0.000 2.556 20 H HA 0.191 4.747 4.556 0.000 0.000 0.268 20 H C 0.059 175.473 175.328 0.143 0.000 0.996 20 H CA 0.356 56.459 56.048 0.090 0.000 1.157 20 H CB 0.013 29.796 29.762 0.036 0.000 1.355 20 H HN 0.188 nan 8.280 nan 0.000 0.597 21 I N 2.246 122.904 120.570 0.147 0.000 2.328 21 I HA 0.198 4.368 4.170 0.000 0.000 0.287 21 I C -0.428 175.721 176.117 0.053 0.000 1.012 21 I CA -0.166 61.199 61.300 0.108 0.000 1.195 21 I CB 1.277 39.317 38.000 0.066 0.000 1.350 21 I HN -0.160 nan 8.210 nan 0.000 0.464 22 L N 5.068 126.319 121.223 0.046 0.000 2.354 22 L HA 0.542 4.882 4.340 0.000 0.000 0.264 22 L C 0.492 177.365 176.870 0.005 0.000 1.008 22 L CA -0.861 53.990 54.840 0.019 0.000 0.819 22 L CB 2.332 44.403 42.059 0.019 0.000 1.339 22 L HN 0.555 nan 8.230 nan 0.000 0.420 23 T N -2.319 112.234 114.554 -0.002 0.000 2.860 23 T HA 0.199 4.549 4.350 0.000 0.000 0.299 23 T C -1.625 173.070 174.700 -0.008 0.000 1.045 23 T CA -1.341 60.754 62.100 -0.009 0.000 1.071 23 T CB 0.996 69.859 68.868 -0.009 0.000 0.985 23 T HN 0.513 nan 8.240 nan 0.000 0.537 24 P HA -0.045 nan 4.420 nan 0.000 0.230 24 P C 1.297 178.597 177.300 0.000 0.000 1.158 24 P CA 0.880 63.974 63.100 -0.009 0.000 0.769 24 P CB -0.357 31.334 31.700 -0.015 0.000 0.807 25 T N -4.865 109.688 114.554 -0.000 0.000 3.148 25 T HA 0.301 4.651 4.350 0.000 0.000 0.253 25 T C 1.365 176.068 174.700 0.005 0.000 1.134 25 T CA 0.496 62.598 62.100 0.004 0.000 1.051 25 T CB -0.968 67.901 68.868 0.002 0.000 0.959 25 T HN 0.229 nan 8.240 nan 0.000 0.525 26 G N 1.159 109.961 108.800 0.003 0.000 2.203 26 G HA2 -0.176 3.784 3.960 0.000 0.000 0.231 26 G HA3 -0.176 3.784 3.960 0.000 0.000 0.231 26 G C -0.331 174.570 174.900 0.001 0.000 1.058 26 G CA -0.294 44.808 45.100 0.004 0.000 0.781 26 G HN 0.654 nan 8.290 nan 0.000 0.496 27 K N 0.833 121.233 120.400 -0.001 0.000 2.324 27 K HA 0.549 4.869 4.320 0.000 0.000 0.253 27 K C -2.458 174.139 176.600 -0.004 0.000 0.932 27 K CA -2.119 54.166 56.287 -0.003 0.000 0.799 27 K CB 3.094 35.591 32.500 -0.004 0.000 1.154 27 K HN 0.077 nan 8.250 nan 0.000 0.425 28 P HA 0.021 nan 4.420 nan 0.000 0.274 28 P C 0.651 177.946 177.300 -0.009 0.000 1.237 28 P CA -0.344 62.751 63.100 -0.009 0.000 0.793 28 P CB 0.954 32.645 31.700 -0.015 0.000 0.977 29 L N 1.880 123.098 121.223 -0.009 0.000 2.081 29 L HA -0.182 4.158 4.340 0.000 0.000 0.212 29 L C 2.201 179.062 176.870 -0.014 0.000 1.080 29 L CA 2.703 57.536 54.840 -0.011 0.000 0.754 29 L CB -0.968 41.085 42.059 -0.011 0.000 0.893 29 L HN 0.506 nan 8.230 nan 0.000 0.433 30 T N -5.155 109.390 114.554 -0.016 0.000 3.077 30 T HA -0.167 4.183 4.350 0.000 0.000 0.269 30 T C 1.190 175.882 174.700 -0.014 0.000 1.146 30 T CA 1.202 63.293 62.100 -0.016 0.000 1.091 30 T CB -0.293 68.564 68.868 -0.018 0.000 0.892 30 T HN 0.256 nan 8.240 nan 0.000 0.533 31 D N 0.529 120.921 120.400 -0.012 0.000 2.271 31 D HA 0.152 4.792 4.640 0.000 0.000 0.206 31 D C 0.053 176.347 176.300 -0.010 0.000 0.967 31 D CA 0.088 54.082 54.000 -0.010 0.000 0.867 31 D CB -0.137 40.658 40.800 -0.009 0.000 0.960 31 D HN 0.360 nan 8.370 nan 0.000 0.509 32 I N 1.509 122.072 120.570 -0.011 0.000 2.270 32 I HA 0.126 4.296 4.170 0.000 0.000 0.300 32 I C 0.531 176.641 176.117 -0.012 0.000 1.186 32 I CA 0.063 61.357 61.300 -0.011 0.000 1.431 32 I CB -0.494 37.498 38.000 -0.013 0.000 1.485 32 I HN -0.110 nan 8.210 nan 0.000 0.650 33 T N 0.611 115.158 114.554 -0.010 0.000 2.930 33 T HA 0.437 4.787 4.350 0.000 0.000 0.290 33 T C 0.808 175.503 174.700 -0.009 0.000 1.052 33 T CA -0.834 61.260 62.100 -0.010 0.000 1.017 33 T CB 1.498 70.360 68.868 -0.010 0.000 1.137 33 T HN 0.188 nan 8.240 nan 0.000 0.511 34 L N 0.920 122.138 121.223 -0.008 0.000 2.042 34 L HA 0.016 4.356 4.340 0.000 0.000 0.210 34 L C 2.427 179.293 176.870 -0.006 0.000 1.076 34 L CA 2.024 56.859 54.840 -0.007 0.000 0.749 34 L CB -1.093 40.962 42.059 -0.007 0.000 0.893 34 L HN 0.837 nan 8.230 nan 0.000 0.432 35 E N 0.042 120.238 120.200 -0.006 0.000 2.048 35 E HA -0.257 4.093 4.350 0.000 0.000 0.202 35 E C 2.176 178.772 176.600 -0.005 0.000 1.021 35 E CA 1.895 58.291 56.400 -0.006 0.000 0.825 35 E CB -0.289 29.407 29.700 -0.006 0.000 0.756 35 E HN 0.447 nan 8.360 nan 0.000 0.454 36 K N 0.068 120.464 120.400 -0.006 0.000 2.148 36 K HA -0.050 4.270 4.320 0.000 0.000 0.204 36 K C 2.133 178.730 176.600 -0.005 0.000 1.050 36 K CA 1.056 57.340 56.287 -0.005 0.000 0.942 36 K CB -0.098 32.398 32.500 -0.006 0.000 0.724 36 K HN 0.015 nan 8.250 nan 0.000 0.446 37 V N 1.967 121.878 119.914 -0.006 0.000 2.358 37 V HA -0.216 3.904 4.120 0.000 0.000 0.246 37 V C 2.237 178.329 176.094 -0.004 0.000 1.047 37 V CA 1.459 63.755 62.300 -0.005 0.000 1.035 37 V CB -0.400 31.419 31.823 -0.006 0.000 0.658 37 V HN 0.246 nan 8.190 nan 0.000 0.452 38 L N 0.785 122.005 121.223 -0.004 0.000 1.994 38 L HA -0.164 4.176 4.340 0.000 0.000 0.208 38 L C 2.775 179.643 176.870 -0.003 0.000 1.071 38 L CA 1.984 56.822 54.840 -0.003 0.000 0.745 38 L CB -0.786 41.270 42.059 -0.004 0.000 0.892 38 L HN 0.553 nan 8.230 nan 0.000 0.431 39 S N -0.461 115.237 115.700 -0.003 0.000 2.442 39 S HA -0.091 4.379 4.470 0.000 0.000 0.236 39 S C 1.687 176.285 174.600 -0.002 0.000 1.007 39 S CA 0.986 59.185 58.200 -0.002 0.000 0.965 39 S CB -0.252 62.947 63.200 -0.003 0.000 0.773 39 S HN 0.642 nan 8.310 nan 0.000 0.504 40 G N 1.575 110.374 108.800 -0.002 0.000 2.175 40 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 40 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 40 G C 0.633 175.532 174.900 -0.002 0.000 0.982 40 G CA 0.462 45.561 45.100 -0.002 0.000 0.641 40 G HN 0.768 nan 8.290 nan 0.000 0.527 41 E N -0.345 119.853 120.200 -0.002 0.000 2.418 41 E HA 0.257 4.607 4.350 0.000 0.000 0.197 41 E C 0.561 177.159 176.600 -0.002 0.000 1.026 41 E CA 0.834 57.233 56.400 -0.002 0.000 0.862 41 E CB 0.273 29.972 29.700 -0.002 0.000 0.799 41 E HN 0.386 nan 8.360 nan 0.000 0.518 42 V N 1.269 121.181 119.914 -0.003 0.000 2.409 42 V HA 0.574 4.694 4.120 0.000 0.000 0.291 42 V C 0.324 176.415 176.094 -0.004 0.000 1.020 42 V CA -0.327 61.970 62.300 -0.004 0.000 0.848 42 V CB 1.490 33.309 31.823 -0.006 0.000 0.990 42 V HN 0.319 nan 8.190 nan 0.000 0.430 43 G N 4.701 113.498 108.800 -0.004 0.000 3.013 43 G HA2 0.616 4.576 3.960 0.000 0.000 0.278 43 G HA3 0.616 4.576 3.960 0.000 0.000 0.278 43 G C -1.874 173.022 174.900 -0.006 0.000 1.353 43 G CA -1.040 44.057 45.100 -0.004 0.000 1.043 43 G HN 0.448 nan 8.290 nan 0.000 0.523 44 P HA -0.192 nan 4.420 nan 0.000 0.215 44 P C 1.541 178.834 177.300 -0.011 0.000 1.157 44 P CA 1.560 64.655 63.100 -0.009 0.000 0.874 44 P CB 0.071 31.766 31.700 -0.008 0.000 0.790 45 Q N -0.135 119.660 119.800 -0.008 0.000 2.443 45 Q HA -0.160 4.180 4.340 0.000 0.000 0.213 45 Q C 1.157 177.151 176.000 -0.010 0.000 0.982 45 Q CA 1.427 57.225 55.803 -0.009 0.000 0.894 45 Q CB -1.132 27.604 28.738 -0.003 0.000 0.947 45 Q HN 0.357 nan 8.270 nan 0.000 0.480 46 D N 0.831 121.226 120.400 -0.009 0.000 2.216 46 D HA 0.022 4.662 4.640 0.000 0.000 0.208 46 D C 0.479 176.770 176.300 -0.014 0.000 0.960 46 D CA 0.414 54.408 54.000 -0.010 0.000 0.861 46 D CB 0.509 41.304 40.800 -0.007 0.000 0.985 46 D HN 0.076 nan 8.370 nan 0.000 0.493 47 V N 2.938 122.843 119.914 -0.016 0.000 1.956 47 V HA 0.124 4.244 4.120 0.000 0.000 0.248 47 V C 0.519 176.598 176.094 -0.025 0.000 1.615 47 V CA 0.439 62.727 62.300 -0.019 0.000 1.558 47 V CB -1.208 30.604 31.823 -0.018 0.000 1.529 47 V HN 0.027 nan 8.190 nan 0.000 0.505 48 R N 1.203 121.687 120.500 -0.027 0.000 2.831 48 R HA 0.646 4.986 4.340 0.000 0.000 0.266 48 R C -0.973 175.303 176.300 -0.040 0.000 1.051 48 R CA -1.033 55.046 56.100 -0.036 0.000 0.943 48 R CB 2.504 32.783 30.300 -0.035 0.000 1.228 48 R HN 0.351 nan 8.270 nan 0.000 0.467 49 I N 0.964 121.503 120.570 -0.053 0.000 2.566 49 I HA 0.275 4.445 4.170 0.000 0.000 0.303 49 I C -0.009 176.074 176.117 -0.057 0.000 0.983 49 I CA -0.031 61.233 61.300 -0.061 0.000 1.235 49 I CB 1.478 39.424 38.000 -0.091 0.000 1.386 49 I HN 0.758 nan 8.210 nan 0.000 0.494 50 S N 5.770 121.437 115.700 -0.055 0.000 2.722 50 S HA 0.466 4.936 4.470 0.000 0.000 0.292 50 S C 0.902 175.456 174.600 -0.077 0.000 1.135 50 S CA -0.720 57.448 58.200 -0.053 0.000 1.003 50 S CB 1.724 64.899 63.200 -0.041 0.000 1.067 50 S HN 0.709 nan 8.310 nan 0.000 0.546 51 R N 0.042 120.499 120.500 -0.072 0.000 2.081 51 R HA -0.116 4.224 4.340 0.000 0.000 0.235 51 R C 2.329 178.541 176.300 -0.146 0.000 1.131 51 R CA 1.524 57.573 56.100 -0.085 0.000 0.960 51 R CB -0.522 29.743 30.300 -0.058 0.000 0.856 51 R HN 0.704 nan 8.270 nan 0.000 0.436 52 Q N 0.564 120.252 119.800 -0.187 0.000 2.084 52 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 52 Q C 1.795 177.498 176.000 -0.495 0.000 0.978 52 Q CA 2.208 57.781 55.803 -0.384 0.000 0.844 52 Q CB -0.381 28.161 28.738 -0.326 0.000 0.898 52 Q HN 0.216 nan 8.270 nan 0.000 0.426 53 T N 0.778 115.206 114.554 -0.210 0.000 2.708 53 T HA -0.102 4.248 4.350 0.000 0.000 0.266 53 T C 1.740 176.395 174.700 -0.076 0.000 1.037 53 T CA 1.304 63.370 62.100 -0.056 0.000 1.146 53 T CB -0.324 68.536 68.868 -0.014 0.000 0.865 53 T HN 0.224 nan 8.240 nan 0.000 0.435 54 L N 0.738 121.881 121.223 -0.134 0.000 2.083 54 L HA -0.133 4.207 4.340 0.000 0.000 0.209 54 L C 2.806 179.644 176.870 -0.054 0.000 1.083 54 L CA 1.340 56.085 54.840 -0.159 0.000 0.752 54 L CB -0.390 41.586 42.059 -0.139 0.000 0.899 54 L HN 0.271 nan 8.230 nan 0.000 0.433 55 E N -0.124 120.020 120.200 -0.093 0.000 2.077 55 E HA -0.239 4.111 4.350 0.000 0.000 0.193 55 E C 2.034 178.667 176.600 0.055 0.000 0.989 55 E CA 1.637 58.002 56.400 -0.058 0.000 0.800 55 E CB -0.404 29.185 29.700 -0.185 0.000 0.746 55 E HN 0.506 nan 8.360 nan 0.000 0.452 56 Y N -0.012 120.299 120.300 0.018 0.000 2.181 56 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 56 Y C 2.445 178.378 175.900 0.055 0.000 1.146 56 Y CA 0.737 58.851 58.100 0.023 0.000 1.164 56 Y CB 0.106 38.571 38.460 0.009 0.000 0.982 56 Y HN 0.124 nan 8.280 nan 0.000 0.515 57 Q N -0.084 119.838 119.800 0.204 0.000 2.172 57 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 57 Q C 2.504 178.714 176.000 0.351 0.000 0.964 57 Q CA 1.108 57.026 55.803 0.191 0.000 0.855 57 Q CB -0.510 28.184 28.738 -0.074 0.000 0.918 57 Q HN 0.508 nan 8.270 nan 0.000 0.444 58 A N 1.153 124.189 122.820 0.360 0.000 1.902 58 A HA -0.231 4.089 4.320 0.000 0.000 0.217 58 A C 2.122 179.795 177.584 0.150 0.000 1.181 58 A CA 1.455 53.683 52.037 0.318 0.000 0.623 58 A CB -0.452 18.683 19.000 0.224 0.000 0.818 58 A HN 0.375 nan 8.150 nan 0.000 0.443 59 Q N -0.558 119.329 119.800 0.144 0.000 2.050 59 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 59 Q C 2.083 178.113 176.000 0.050 0.000 0.980 59 Q CA 1.594 57.454 55.803 0.095 0.000 0.840 59 Q CB -0.326 28.488 28.738 0.127 0.000 0.898 59 Q HN 0.727 nan 8.270 nan 0.000 0.424 60 I N 0.601 121.211 120.570 0.066 0.000 2.286 60 I HA -0.285 3.885 4.170 0.000 0.000 0.248 60 I C 2.386 178.467 176.117 -0.060 0.000 1.115 60 I CA 0.885 62.185 61.300 -0.001 0.000 1.392 60 I CB -0.374 37.632 38.000 0.009 0.000 1.065 60 I HN 0.185 nan 8.210 nan 0.000 0.418 61 A N 1.319 124.126 122.820 -0.021 0.000 1.873 61 A HA -0.227 4.093 4.320 0.000 0.000 0.215 61 A C 2.242 179.714 177.584 -0.186 0.000 1.186 61 A CA 1.791 53.768 52.037 -0.100 0.000 0.616 61 A CB -0.697 18.242 19.000 -0.100 0.000 0.823 61 A HN 0.621 nan 8.150 nan 0.000 0.442 62 E N -0.212 119.886 120.200 -0.171 0.000 2.268 62 E HA -0.225 4.125 4.350 0.000 0.000 0.195 62 E C 1.597 178.041 176.600 -0.260 0.000 0.995 62 E CA 1.196 57.409 56.400 -0.311 0.000 0.836 62 E CB -0.386 29.250 29.700 -0.107 0.000 0.763 62 E HN 0.762 nan 8.360 nan 0.000 0.491 63 Q N -0.512 119.210 119.800 -0.129 0.000 2.482 63 Q HA 0.072 4.412 4.340 0.000 0.000 0.209 63 Q C 0.961 176.898 176.000 -0.105 0.000 0.961 63 Q CA 0.458 56.211 55.803 -0.083 0.000 0.945 63 Q CB 0.167 28.878 28.738 -0.044 0.000 1.012 63 Q HN 0.211 nan 8.270 nan 0.000 0.515 64 M N -0.232 119.275 119.600 -0.154 0.000 2.356 64 M HA 0.078 4.558 4.480 0.000 0.000 0.262 64 M C -0.458 175.740 176.300 -0.171 0.000 1.097 64 M CA 0.400 55.615 55.300 -0.142 0.000 0.991 64 M CB 0.809 33.318 32.600 -0.151 0.000 1.450 64 M HN -0.059 nan 8.290 nan 0.000 0.495 65 Q N -0.628 119.013 119.800 -0.265 0.000 2.493 65 Q HA -0.209 4.131 4.340 0.000 0.000 0.260 65 Q C -0.409 175.354 176.000 -0.395 0.000 0.905 65 Q CA 0.761 56.358 55.803 -0.343 0.000 1.140 65 Q CB -1.940 26.752 28.738 -0.077 0.000 1.435 65 Q HN 0.530 nan 8.270 nan 0.000 0.581 66 R N 0.209 120.465 120.500 -0.406 0.000 3.785 66 R HA 0.223 4.563 4.340 0.000 0.000 0.255 66 R C 0.732 176.848 176.300 -0.307 0.000 1.485 66 R CA -0.230 55.705 56.100 -0.276 0.000 1.555 66 R CB 0.069 30.239 30.300 -0.217 0.000 1.362 66 R HN 0.324 nan 8.270 nan 0.000 0.702 67 H N 0.737 119.756 119.070 -0.084 0.000 2.387 67 H HA -0.131 4.425 4.556 0.000 0.000 0.299 67 H C 2.173 177.439 175.328 -0.103 0.000 1.090 67 H CA 1.861 57.862 56.048 -0.078 0.000 1.332 67 H CB 0.231 29.963 29.762 -0.050 0.000 1.386 67 H HN 0.509 nan 8.280 nan 0.000 0.516 68 A N 0.564 123.385 122.820 0.001 0.000 1.883 68 A HA -0.171 4.149 4.320 0.000 0.000 0.217 68 A C 2.571 180.058 177.584 -0.163 0.000 1.186 68 A CA 1.895 53.899 52.037 -0.055 0.000 0.624 68 A CB -0.925 18.046 19.000 -0.048 0.000 0.822 68 A HN 0.253 nan 8.150 nan 0.000 0.444 69 V N -0.159 119.598 119.914 -0.263 0.000 2.343 69 V HA -0.242 3.878 4.120 0.000 0.000 0.247 69 V C 3.062 178.756 176.094 -0.666 0.000 1.051 69 V CA 1.909 63.893 62.300 -0.526 0.000 1.036 69 V CB -1.305 30.166 31.823 -0.585 0.000 0.654 69 V HN 0.629 nan 8.190 nan 0.000 0.451 70 A N 0.138 122.729 122.820 -0.383 0.000 1.908 70 A HA -0.294 4.026 4.320 0.000 0.000 0.218 70 A C 2.415 179.947 177.584 -0.088 0.000 1.181 70 A CA 2.259 54.183 52.037 -0.189 0.000 0.627 70 A CB -0.605 18.354 19.000 -0.068 0.000 0.818 70 A HN 0.515 nan 8.150 nan 0.000 0.445 71 R N -0.151 120.297 120.500 -0.086 0.000 2.096 71 R HA -0.200 4.140 4.340 0.000 0.000 0.235 71 R C 2.132 178.399 176.300 -0.056 0.000 1.127 71 R CA 1.853 57.929 56.100 -0.040 0.000 0.968 71 R CB -0.363 29.921 30.300 -0.027 0.000 0.861 71 R HN 0.620 nan 8.270 nan 0.000 0.440 72 N N 0.043 118.670 118.700 -0.122 0.000 2.084 72 N HA -0.179 4.561 4.740 0.000 0.000 0.190 72 N C 1.425 176.982 175.510 0.077 0.000 1.030 72 N CA 1.619 54.615 53.050 -0.089 0.000 0.849 72 N CB -0.318 38.079 38.487 -0.150 0.000 1.012 72 N HN 0.118 nan 8.380 nan 0.000 0.423 73 F N 1.153 121.073 119.950 -0.050 0.000 2.126 73 F HA 0.008 4.535 4.527 0.000 0.000 0.299 73 F C 2.357 178.129 175.800 -0.047 0.000 1.096 73 F CA 0.948 58.922 58.000 -0.044 0.000 1.255 73 F CB -0.855 38.129 39.000 -0.026 0.000 0.997 73 F HN 0.121 nan 8.300 nan 0.000 0.479 74 R N -0.353 120.241 120.500 0.157 0.000 2.115 74 R HA -0.117 4.223 4.340 0.000 0.000 0.230 74 R C 2.301 178.616 176.300 0.026 0.000 1.111 74 R CA 1.151 57.292 56.100 0.069 0.000 0.976 74 R CB -0.339 29.990 30.300 0.048 0.000 0.870 74 R HN 0.193 nan 8.270 nan 0.000 0.445 75 R N 0.617 121.118 120.500 0.003 0.000 2.090 75 R HA -0.026 4.314 4.340 0.000 0.000 0.228 75 R C 2.124 178.395 176.300 -0.048 0.000 1.110 75 R CA 1.222 57.294 56.100 -0.046 0.000 0.973 75 R CB -0.115 30.112 30.300 -0.121 0.000 0.869 75 R HN 0.201 nan 8.270 nan 0.000 0.440 76 A N 0.698 123.506 122.820 -0.020 0.000 1.972 76 A HA -0.077 4.243 4.320 0.000 0.000 0.219 76 A C 2.311 179.872 177.584 -0.037 0.000 1.169 76 A CA 1.487 53.507 52.037 -0.029 0.000 0.635 76 A CB -0.690 18.319 19.000 0.015 0.000 0.810 76 A HN 0.503 nan 8.150 nan 0.000 0.446 77 A N 0.263 123.072 122.820 -0.019 0.000 1.917 77 A HA -0.234 4.086 4.320 0.000 0.000 0.219 77 A C 1.847 179.416 177.584 -0.025 0.000 1.182 77 A CA 1.740 53.759 52.037 -0.030 0.000 0.633 77 A CB -0.604 18.384 19.000 -0.021 0.000 0.819 77 A HN 0.666 nan 8.150 nan 0.000 0.448 78 E N -0.288 119.902 120.200 -0.015 0.000 2.265 78 E HA -0.099 4.251 4.350 0.000 0.000 0.196 78 E C 1.532 178.112 176.600 -0.034 0.000 0.996 78 E CA 0.883 57.284 56.400 0.003 0.000 0.832 78 E CB -0.255 29.454 29.700 0.016 0.000 0.756 78 E HN 0.680 nan 8.360 nan 0.000 0.491 79 L N 0.444 121.620 121.223 -0.079 0.000 2.509 79 L HA 0.036 4.376 4.340 0.000 0.000 0.222 79 L C 2.125 178.897 176.870 -0.164 0.000 1.123 79 L CA -0.010 54.741 54.840 -0.148 0.000 0.856 79 L CB -0.175 41.803 42.059 -0.136 0.000 0.985 79 L HN 0.115 nan 8.230 nan 0.000 0.456 80 I N 1.003 121.511 120.570 -0.103 0.000 2.113 80 I HA -0.367 3.803 4.170 0.000 0.000 0.242 80 I C 2.699 178.756 176.117 -0.100 0.000 1.064 80 I CA 1.746 62.992 61.300 -0.089 0.000 1.320 80 I CB -0.356 37.612 38.000 -0.054 0.000 1.028 80 I HN 0.280 nan 8.210 nan 0.000 0.406 81 A N 0.430 123.203 122.820 -0.079 0.000 2.119 81 A HA 0.090 4.410 4.320 0.000 0.000 0.217 81 A C 1.231 178.669 177.584 -0.243 0.000 1.153 81 A CA 0.252 52.265 52.037 -0.041 0.000 0.692 81 A CB -0.640 18.444 19.000 0.139 0.000 0.799 81 A HN 0.326 nan 8.150 nan 0.000 0.458 82 I N 1.295 121.519 120.570 -0.576 0.000 2.618 82 I HA 0.097 4.267 4.170 0.000 0.000 0.284 82 I C -2.223 173.621 176.117 -0.456 0.000 1.146 82 I CA -1.758 58.932 61.300 -1.017 0.000 1.425 82 I CB 0.633 38.007 38.000 -1.044 0.000 1.383 82 I HN 0.042 nan 8.210 nan 0.000 0.562 83 P HA 0.006 nan 4.420 nan 0.000 0.267 83 P C 0.021 177.251 177.300 -0.117 0.000 1.200 83 P CA -0.071 62.958 63.100 -0.119 0.000 0.772 83 P CB 0.542 32.231 31.700 -0.018 0.000 0.855 84 D N 1.969 122.325 120.400 -0.074 0.000 2.116 84 D HA -0.190 4.450 4.640 0.000 0.000 0.193 84 D C 1.441 177.720 176.300 -0.035 0.000 0.998 84 D CA 1.682 55.648 54.000 -0.058 0.000 0.836 84 D CB -0.246 40.532 40.800 -0.037 0.000 0.951 84 D HN 0.511 nan 8.370 nan 0.000 0.449 85 E N 0.171 120.361 120.200 -0.016 0.000 2.110 85 E HA -0.169 4.181 4.350 0.000 0.000 0.193 85 E C 1.997 178.601 176.600 0.007 0.000 0.988 85 E CA 0.848 57.251 56.400 0.005 0.000 0.804 85 E CB -0.141 29.569 29.700 0.017 0.000 0.745 85 E HN 0.041 nan 8.360 nan 0.000 0.458 86 R N 0.588 121.079 120.500 -0.015 0.000 2.119 86 R HA 0.037 4.377 4.340 0.000 0.000 0.222 86 R C 1.836 178.113 176.300 -0.039 0.000 1.088 86 R CA 0.786 56.877 56.100 -0.016 0.000 0.984 86 R CB -0.343 29.938 30.300 -0.030 0.000 0.884 86 R HN 0.134 nan 8.270 nan 0.000 0.447 87 I N 0.558 121.085 120.570 -0.072 0.000 2.179 87 I HA -0.241 3.929 4.170 0.000 0.000 0.242 87 I C 2.106 178.245 176.117 0.036 0.000 1.088 87 I CA 1.247 62.514 61.300 -0.056 0.000 1.357 87 I CB -0.945 37.004 38.000 -0.084 0.000 1.051 87 I HN 0.204 nan 8.210 nan 0.000 0.409 88 L N 0.596 121.847 121.223 0.046 0.000 2.042 88 L HA -0.204 4.136 4.340 0.000 0.000 0.210 88 L C 2.805 179.753 176.870 0.129 0.000 1.076 88 L CA 1.473 56.383 54.840 0.118 0.000 0.749 88 L CB -0.675 41.432 42.059 0.081 0.000 0.893 88 L HN 0.195 nan 8.230 nan 0.000 0.432 89 A N 0.256 123.118 122.820 0.070 0.000 1.883 89 A HA -0.204 4.116 4.320 0.000 0.000 0.217 89 A C 2.203 179.817 177.584 0.051 0.000 1.186 89 A CA 1.735 53.804 52.037 0.053 0.000 0.624 89 A CB -0.713 18.313 19.000 0.044 0.000 0.822 89 A HN 0.380 nan 8.150 nan 0.000 0.444 90 I N -1.879 118.728 120.570 0.061 0.000 2.252 90 I HA -0.236 3.934 4.170 0.000 0.000 0.245 90 I C 2.486 178.658 176.117 0.091 0.000 1.102 90 I CA 1.632 62.970 61.300 0.064 0.000 1.385 90 I CB -0.485 37.547 38.000 0.053 0.000 1.064 90 I HN 0.556 nan 8.210 nan 0.000 0.414 91 Y N 2.616 122.930 120.300 0.023 0.000 2.097 91 Y HA -0.310 4.240 4.550 0.000 0.000 0.282 91 Y C 2.404 178.334 175.900 0.050 0.000 1.152 91 Y CA 1.663 59.785 58.100 0.038 0.000 1.136 91 Y CB -0.767 37.706 38.460 0.021 0.000 0.975 91 Y HN 0.178 nan 8.280 nan 0.000 0.498 92 N N 0.636 119.145 118.700 -0.318 0.000 2.149 92 N HA -0.191 4.549 4.740 0.000 0.000 0.188 92 N C 1.974 177.361 175.510 -0.205 0.000 1.019 92 N CA 1.547 54.376 53.050 -0.369 0.000 0.857 92 N CB -0.681 37.730 38.487 -0.126 0.000 0.997 92 N HN 0.545 nan 8.380 nan 0.000 0.426 93 A N 0.525 123.294 122.820 -0.086 0.000 2.070 93 A HA -0.067 4.253 4.320 0.000 0.000 0.220 93 A C 1.936 179.521 177.584 0.001 0.000 1.159 93 A CA 0.860 52.884 52.037 -0.022 0.000 0.656 93 A CB -0.209 18.797 19.000 0.009 0.000 0.800 93 A HN 0.102 nan 8.150 nan 0.000 0.453 94 L N -0.555 120.652 121.223 -0.026 0.000 2.509 94 L HA 0.164 4.504 4.340 0.000 0.000 0.222 94 L C 1.144 178.066 176.870 0.086 0.000 1.123 94 L CA 0.581 55.469 54.840 0.081 0.000 0.856 94 L CB -0.719 41.400 42.059 0.099 0.000 0.985 94 L HN 0.304 nan 8.230 nan 0.000 0.456 95 R N 1.371 121.790 120.500 -0.135 0.000 2.594 95 R HA 0.154 4.494 4.340 0.000 0.000 0.272 95 R C -2.010 174.184 176.300 -0.177 0.000 1.074 95 R CA -1.672 54.318 56.100 -0.184 0.000 1.105 95 R CB -0.389 29.751 30.300 -0.267 0.000 1.008 95 R HN -0.007 nan 8.270 nan 0.000 0.472 96 P HA -0.156 nan 4.420 nan 0.000 0.263 96 P C -0.413 176.614 177.300 -0.455 0.000 1.175 96 P CA 0.512 63.214 63.100 -0.664 0.000 0.761 96 P CB 0.182 31.368 31.700 -0.857 0.000 0.794 97 F N -0.260 119.645 119.950 -0.075 0.000 2.825 97 F HA -0.251 4.276 4.527 0.000 0.000 0.358 97 F C 1.613 177.412 175.800 -0.001 0.000 0.639 97 F CA 1.105 59.090 58.000 -0.026 0.000 1.153 97 F CB -2.093 36.889 39.000 -0.031 0.000 1.610 97 F HN 0.329 nan 8.300 nan 0.000 0.305 98 R N 0.363 120.924 120.500 0.102 0.000 2.075 98 R HA 0.191 4.531 4.340 0.000 0.000 0.226 98 R C 0.769 177.116 176.300 0.079 0.000 1.114 98 R CA 1.462 57.608 56.100 0.076 0.000 0.972 98 R CB -0.065 30.248 30.300 0.022 0.000 0.869 98 R HN 0.282 nan 8.270 nan 0.000 0.437 99 S N -0.671 115.085 115.700 0.093 0.000 2.621 99 S HA 0.478 4.948 4.470 0.000 0.000 0.302 99 S C -0.449 174.210 174.600 0.097 0.000 1.093 99 S CA -0.856 57.394 58.200 0.083 0.000 1.017 99 S CB 1.987 65.227 63.200 0.066 0.000 1.077 99 S HN 0.309 nan 8.310 nan 0.000 0.517 100 S N 0.511 116.253 115.700 0.070 0.000 2.672 100 S HA 0.316 4.786 4.470 0.000 0.000 0.276 100 S C 0.957 175.587 174.600 0.050 0.000 1.207 100 S CA -0.656 57.584 58.200 0.066 0.000 1.002 100 S CB 0.985 64.215 63.200 0.050 0.000 0.998 100 S HN 0.793 nan 8.310 nan 0.000 0.542 101 Q N 0.857 120.684 119.800 0.045 0.000 2.061 101 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 101 Q C 2.230 178.234 176.000 0.008 0.000 0.984 101 Q CA 1.825 57.641 55.803 0.020 0.000 0.846 101 Q CB -0.810 27.941 28.738 0.020 0.000 0.902 101 Q HN 0.949 nan 8.270 nan 0.000 0.421 102 A N 0.786 123.616 122.820 0.016 0.000 1.908 102 A HA -0.260 4.060 4.320 0.000 0.000 0.218 102 A C 1.779 179.372 177.584 0.015 0.000 1.181 102 A CA 1.866 53.911 52.037 0.014 0.000 0.627 102 A CB -0.635 18.375 19.000 0.017 0.000 0.818 102 A HN 0.578 nan 8.150 nan 0.000 0.445 103 E N -0.238 119.974 120.200 0.020 0.000 2.153 103 E HA -0.120 4.230 4.350 0.000 0.000 0.194 103 E C 1.922 178.531 176.600 0.014 0.000 0.988 103 E CA 1.002 57.415 56.400 0.022 0.000 0.811 103 E CB -0.261 29.457 29.700 0.029 0.000 0.746 103 E HN 0.633 nan 8.360 nan 0.000 0.466 104 L N 0.204 121.425 121.223 -0.003 0.000 2.072 104 L HA -0.167 4.173 4.340 0.000 0.000 0.205 104 L C 2.239 179.096 176.870 -0.022 0.000 1.079 104 L CA 0.421 55.241 54.840 -0.033 0.000 0.752 104 L CB -0.231 41.771 42.059 -0.096 0.000 0.906 104 L HN 0.181 nan 8.230 nan 0.000 0.436 105 L N 0.060 121.274 121.223 -0.015 0.000 2.083 105 L HA -0.150 4.190 4.340 0.000 0.000 0.209 105 L C 2.744 179.628 176.870 0.023 0.000 1.083 105 L CA 1.975 56.814 54.840 -0.001 0.000 0.752 105 L CB -1.256 40.803 42.059 0.000 0.000 0.899 105 L HN 0.165 nan 8.230 nan 0.000 0.433 106 A N -0.852 121.984 122.820 0.026 0.000 1.930 106 A HA -0.146 4.174 4.320 0.000 0.000 0.217 106 A C 2.330 179.947 177.584 0.055 0.000 1.175 106 A CA 1.437 53.497 52.037 0.039 0.000 0.627 106 A CB -0.593 18.426 19.000 0.032 0.000 0.815 106 A HN 0.378 nan 8.150 nan 0.000 0.443 107 I N -0.385 120.215 120.570 0.050 0.000 2.315 107 I HA -0.252 3.918 4.170 0.000 0.000 0.248 107 I C 2.921 179.087 176.117 0.082 0.000 1.117 107 I CA 0.947 62.290 61.300 0.071 0.000 1.404 107 I CB -0.249 37.782 38.000 0.053 0.000 1.071 107 I HN 0.366 nan 8.210 nan 0.000 0.419 108 A N 0.407 123.259 122.820 0.055 0.000 1.933 108 A HA -0.219 4.101 4.320 0.000 0.000 0.218 108 A C 1.922 179.549 177.584 0.071 0.000 1.175 108 A CA 1.852 53.921 52.037 0.054 0.000 0.628 108 A CB -0.479 18.535 19.000 0.023 0.000 0.814 108 A HN 0.331 nan 8.150 nan 0.000 0.444 109 D N -0.548 119.907 120.400 0.093 0.000 2.097 109 D HA -0.160 4.480 4.640 0.000 0.000 0.195 109 D C 1.897 178.293 176.300 0.159 0.000 0.989 109 D CA 1.489 55.588 54.000 0.164 0.000 0.827 109 D CB -0.408 40.476 40.800 0.139 0.000 0.966 109 D HN 0.731 nan 8.370 nan 0.000 0.456 110 E N 0.519 120.789 120.200 0.117 0.000 2.058 110 E HA -0.168 4.182 4.350 0.000 0.000 0.194 110 E C 2.362 179.058 176.600 0.160 0.000 0.997 110 E CA 0.641 57.102 56.400 0.102 0.000 0.801 110 E CB -0.135 29.660 29.700 0.159 0.000 0.746 110 E HN 0.191 nan 8.360 nan 0.000 0.450 111 L N 0.720 122.082 121.223 0.231 0.000 1.989 111 L HA -0.218 4.122 4.340 0.000 0.000 0.211 111 L C 2.831 179.774 176.870 0.122 0.000 1.071 111 L CA 1.894 56.895 54.840 0.269 0.000 0.749 111 L CB -0.482 41.672 42.059 0.158 0.000 0.890 111 L HN 0.305 nan 8.230 nan 0.000 0.431 112 E N -0.487 119.706 120.200 -0.011 0.000 2.028 112 E HA -0.234 4.116 4.350 0.000 0.000 0.191 112 E C 1.984 178.410 176.600 -0.290 0.000 0.988 112 E CA 1.668 57.956 56.400 -0.186 0.000 0.799 112 E CB 0.023 29.491 29.700 -0.386 0.000 0.755 112 E HN 0.611 nan 8.360 nan 0.000 0.447 113 H N -1.590 117.458 119.070 -0.037 0.000 2.547 113 H HA 0.146 4.702 4.556 0.000 0.000 0.272 113 H C 1.606 176.728 175.328 -0.343 0.000 0.971 113 H CA 1.273 57.254 56.048 -0.112 0.000 1.245 113 H CB 0.603 30.328 29.762 -0.061 0.000 1.440 113 H HN 0.066 nan 8.280 nan 0.000 0.540 114 T N -1.251 113.114 114.554 -0.315 0.000 3.039 114 T HA -0.026 4.324 4.350 0.000 0.000 0.250 114 T C 0.817 174.993 174.700 -0.873 0.000 1.052 114 T CA 0.544 62.261 62.100 -0.638 0.000 1.125 114 T CB 0.067 68.485 68.868 -0.750 0.000 0.908 114 T HN 0.442 nan 8.240 nan 0.000 0.473 115 W N 0.128 121.268 121.300 -0.267 0.000 2.998 115 W HA 0.338 4.998 4.660 0.000 0.000 0.336 115 W C 0.422 176.862 176.519 -0.132 0.000 1.112 115 W CA -0.614 56.622 57.345 -0.181 0.000 1.682 115 W CB -0.049 29.368 29.460 -0.071 0.000 1.065 115 W HN 0.389 nan 8.180 nan 0.000 0.570 116 H N -0.598 118.552 119.070 0.132 0.000 2.861 116 H HA -0.198 4.358 4.556 0.000 0.000 0.289 116 H C 0.831 176.201 175.328 0.070 0.000 1.176 116 H CA 0.359 56.443 56.048 0.060 0.000 1.146 116 H CB -1.490 28.303 29.762 0.051 0.000 1.330 116 H HN 0.176 nan 8.280 nan 0.000 0.379 117 A N 1.198 124.123 122.820 0.175 0.000 3.091 117 A HA 0.243 4.563 4.320 0.000 0.000 0.264 117 A C 1.825 179.453 177.584 0.073 0.000 1.673 117 A CA 0.235 52.342 52.037 0.117 0.000 1.362 117 A CB -0.466 18.598 19.000 0.108 0.000 1.137 117 A HN 0.563 nan 8.150 nan 0.000 0.617 118 T N -1.715 112.874 114.554 0.058 0.000 2.720 118 T HA -0.178 4.172 4.350 0.000 0.000 0.268 118 T C 1.624 176.345 174.700 0.035 0.000 1.037 118 T CA 1.983 64.098 62.100 0.025 0.000 1.144 118 T CB -0.615 68.264 68.868 0.018 0.000 0.864 118 T HN 0.191 nan 8.240 nan 0.000 0.444 119 V N 2.597 122.536 119.914 0.041 0.000 2.358 119 V HA -0.127 3.993 4.120 0.000 0.000 0.246 119 V C 2.826 178.971 176.094 0.085 0.000 1.047 119 V CA 1.695 64.026 62.300 0.052 0.000 1.035 119 V CB -0.761 31.080 31.823 0.030 0.000 0.658 119 V HN 0.540 nan 8.190 nan 0.000 0.452 120 N N 0.454 119.192 118.700 0.064 0.000 2.244 120 N HA -0.105 4.635 4.740 0.000 0.000 0.183 120 N C 1.938 177.536 175.510 0.148 0.000 1.016 120 N CA 1.514 54.622 53.050 0.097 0.000 0.866 120 N CB -0.146 38.362 38.487 0.035 0.000 0.980 120 N HN 0.499 nan 8.380 nan 0.000 0.430 121 A N 1.283 124.157 122.820 0.091 0.000 1.902 121 A HA 0.005 4.325 4.320 0.000 0.000 0.217 121 A C 2.392 180.012 177.584 0.060 0.000 1.181 121 A CA 1.804 53.880 52.037 0.064 0.000 0.623 121 A CB -0.702 18.309 19.000 0.019 0.000 0.818 121 A HN 0.313 nan 8.150 nan 0.000 0.443 122 A N -1.432 121.429 122.820 0.067 0.000 1.933 122 A HA -0.023 4.297 4.320 0.000 0.000 0.218 122 A C 2.025 179.649 177.584 0.066 0.000 1.175 122 A CA 1.537 53.605 52.037 0.052 0.000 0.628 122 A CB -0.679 18.354 19.000 0.056 0.000 0.814 122 A HN 0.631 nan 8.150 nan 0.000 0.444 123 F N 0.594 120.528 119.950 -0.026 0.000 2.102 123 F HA -0.144 4.383 4.527 0.000 0.000 0.298 123 F C 2.216 177.978 175.800 -0.063 0.000 1.105 123 F CA 1.983 59.963 58.000 -0.034 0.000 1.239 123 F CB -0.187 38.800 39.000 -0.021 0.000 0.991 123 F HN 0.030 nan 8.300 nan 0.000 0.474 124 V N 0.016 119.941 119.914 0.019 0.000 2.548 124 V HA -0.219 3.901 4.120 0.000 0.000 0.249 124 V C 2.419 178.404 176.094 -0.181 0.000 1.055 124 V CA 1.881 64.116 62.300 -0.109 0.000 1.065 124 V CB -0.636 31.192 31.823 0.007 0.000 0.681 124 V HN 0.179 nan 8.190 nan 0.000 0.462 125 R N 0.066 120.502 120.500 -0.107 0.000 2.115 125 R HA -0.152 4.188 4.340 0.000 0.000 0.230 125 R C 2.316 178.524 176.300 -0.155 0.000 1.111 125 R CA 1.515 57.554 56.100 -0.101 0.000 0.976 125 R CB -0.228 30.044 30.300 -0.047 0.000 0.870 125 R HN 0.671 nan 8.270 nan 0.000 0.445 126 E N -0.439 119.639 120.200 -0.202 0.000 2.072 126 E HA -0.165 4.185 4.350 0.000 0.000 0.190 126 E C 1.666 178.075 176.600 -0.318 0.000 0.982 126 E CA 1.447 57.708 56.400 -0.232 0.000 0.803 126 E CB 0.018 29.563 29.700 -0.258 0.000 0.755 126 E HN 0.397 nan 8.360 nan 0.000 0.453 127 S N 0.581 115.986 115.700 -0.492 0.000 2.382 127 S HA -0.121 4.349 4.470 0.000 0.000 0.228 127 S C 2.219 176.416 174.600 -0.672 0.000 1.027 127 S CA 1.021 58.804 58.200 -0.695 0.000 0.991 127 S CB -0.365 62.276 63.200 -0.932 0.000 0.823 127 S HN 0.372 nan 8.310 nan 0.000 0.469 128 A N 2.070 124.628 122.820 -0.437 0.000 1.883 128 A HA -0.184 4.136 4.320 0.000 0.000 0.217 128 A C 2.257 179.765 177.584 -0.127 0.000 1.186 128 A CA 1.868 53.753 52.037 -0.253 0.000 0.624 128 A CB -1.048 17.861 19.000 -0.152 0.000 0.822 128 A HN 0.780 nan 8.150 nan 0.000 0.444 129 E N -0.281 119.847 120.200 -0.119 0.000 2.028 129 E HA -0.133 4.217 4.350 0.000 0.000 0.191 129 E C 1.905 178.480 176.600 -0.041 0.000 0.988 129 E CA 1.544 57.904 56.400 -0.067 0.000 0.799 129 E CB -0.203 29.457 29.700 -0.068 0.000 0.755 129 E HN 0.281 nan 8.360 nan 0.000 0.447 130 V N 0.720 120.607 119.914 -0.045 0.000 2.287 130 V HA -0.272 3.848 4.120 0.000 0.000 0.248 130 V C 2.269 178.436 176.094 0.122 0.000 1.053 130 V CA 1.942 64.255 62.300 0.022 0.000 1.027 130 V CB -0.835 31.008 31.823 0.033 0.000 0.646 130 V HN 0.374 nan 8.190 nan 0.000 0.447 131 Y N 0.129 120.360 120.300 -0.116 0.000 2.207 131 Y HA -0.209 4.341 4.550 0.000 0.000 0.287 131 Y C 2.711 178.553 175.900 -0.097 0.000 1.156 131 Y CA 1.316 59.351 58.100 -0.109 0.000 1.182 131 Y CB -0.841 37.559 38.460 -0.101 0.000 0.979 131 Y HN 0.265 nan 8.280 nan 0.000 0.521 132 Q N 0.722 120.570 119.800 0.080 0.000 2.046 132 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 132 Q C 1.917 177.847 176.000 -0.115 0.000 0.975 132 Q CA 1.768 57.573 55.803 0.004 0.000 0.836 132 Q CB -0.186 28.552 28.738 -0.001 0.000 0.896 132 Q HN 0.588 nan 8.270 nan 0.000 0.428 133 Q N -0.475 119.253 119.800 -0.119 0.000 2.167 133 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 133 Q C 1.288 177.078 176.000 -0.350 0.000 0.970 133 Q CA 0.767 56.452 55.803 -0.197 0.000 0.855 133 Q CB 0.179 28.856 28.738 -0.102 0.000 0.911 133 Q HN 0.116 nan 8.270 nan 0.000 0.438 134 R N 0.240 120.595 120.500 -0.242 0.000 2.466 134 R HA 0.086 4.426 4.340 0.000 0.000 0.279 134 R C -0.645 175.584 176.300 -0.119 0.000 0.976 134 R CA -0.081 55.902 56.100 -0.194 0.000 1.081 134 R CB -0.147 30.102 30.300 -0.085 0.000 1.215 134 R HN 0.348 nan 8.270 nan 0.000 0.546 135 H N 0.280 119.365 119.070 0.025 0.000 2.692 135 H HA -0.125 4.431 4.556 0.000 0.000 0.316 135 H C 0.229 175.591 175.328 0.056 0.000 1.176 135 H CA 0.460 56.546 56.048 0.063 0.000 1.142 135 H CB -0.804 29.009 29.762 0.084 0.000 1.475 135 H HN 0.093 nan 8.280 nan 0.000 0.423 136 K N 0.315 120.687 120.400 -0.047 0.000 2.387 136 K HA 0.303 4.623 4.320 0.000 0.000 0.203 136 K C 1.249 177.690 176.600 -0.266 0.000 1.030 136 K CA -0.096 55.936 56.287 -0.424 0.000 1.099 136 K CB 1.031 33.007 32.500 -0.874 0.000 0.863 136 K HN 0.295 nan 8.250 nan 0.000 0.529 137 L N 0.971 122.245 121.223 0.085 0.000 2.468 137 L HA 0.298 4.638 4.340 0.000 0.000 0.254 137 L C 0.973 178.004 176.870 0.268 0.000 1.171 137 L CA -0.755 54.190 54.840 0.175 0.000 0.809 137 L CB 0.380 42.537 42.059 0.164 0.000 1.155 137 L HN -0.019 nan 8.230 nan 0.000 0.473 138 R N 1.703 122.329 120.500 0.210 0.000 2.502 138 R HA -0.004 4.336 4.340 0.000 0.000 0.292 138 R C -0.485 175.904 176.300 0.149 0.000 0.998 138 R CA -0.512 55.708 56.100 0.201 0.000 1.056 138 R CB 0.375 30.749 30.300 0.123 0.000 0.939 138 R HN 0.296 nan 8.270 nan 0.000 0.411 139 K N 3.332 123.792 120.400 0.100 0.000 2.466 139 K HA -0.013 4.307 4.320 0.000 0.000 0.278 139 K C 0.480 177.095 176.600 0.025 0.000 1.048 139 K CA 1.099 57.401 56.287 0.026 0.000 1.088 139 K CB 0.213 32.662 32.500 -0.084 0.000 0.884 139 K HN 0.944 nan 8.250 nan 0.000 0.478 140 G N 2.274 111.094 108.800 0.033 0.000 2.417 140 G HA2 -0.222 3.738 3.960 0.000 0.000 0.291 140 G HA3 -0.222 3.738 3.960 0.000 0.000 0.291 140 G C -0.262 174.659 174.900 0.034 0.000 1.094 140 G CA 0.204 45.319 45.100 0.026 0.000 1.146 140 G HN 0.495 nan 8.290 nan 0.000 0.519 141 S N 0.000 115.729 115.700 0.048 0.000 2.498 141 S HA 0.000 4.470 4.470 0.000 0.000 0.327 141 S CA 0.000 58.228 58.200 0.046 0.000 1.107 141 S CB 0.000 63.237 63.200 0.061 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517