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 1meo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARVAVLISGT GSNLQALIDS TREPNSSAQI DIVISNKAAV AGLDKAERAG DATA SEQUENCE IPTRVINHKL YKNRVEFDSA IDLVLEEFSI DIVCLAGFMR ILSGPFVQKW DATA SEQUENCE NGKMLNIHPS LLPSFKGSNA HEQALETGVT VTGCTVHFVA EXXXAGQIIL DATA SEQUENCE QEAVPVKRGD TVATLSERVK LAEHKIFPAA LQLVASGTVQ LGENGKICWV DATA SEQUENCE KEEHH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.021 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 R N 0.946 121.468 120.500 0.036 0.000 2.254 2 R HA 0.581 4.921 4.340 -0.000 0.000 0.318 2 R C -0.802 175.519 176.300 0.036 0.000 1.031 2 R CA -0.437 55.687 56.100 0.040 0.000 0.905 2 R CB 1.559 31.897 30.300 0.064 0.000 1.050 2 R HN 0.424 nan 8.270 nan 0.000 0.456 3 V N 2.170 122.085 119.914 0.002 0.000 2.555 3 V HA 0.614 4.734 4.120 -0.000 0.000 0.302 3 V C -0.127 175.920 176.094 -0.078 0.000 1.038 3 V CA -0.872 61.408 62.300 -0.033 0.000 0.887 3 V CB 1.805 33.597 31.823 -0.051 0.000 0.991 3 V HN 0.909 nan 8.190 nan 0.000 0.434 4 A N 4.023 126.768 122.820 -0.124 0.000 2.325 4 A HA 0.899 5.219 4.320 -0.000 0.000 0.333 4 A C -0.860 176.606 177.584 -0.197 0.000 1.155 4 A CA -0.576 51.351 52.037 -0.183 0.000 0.814 4 A CB 1.619 20.477 19.000 -0.236 0.000 1.206 4 A HN 0.692 nan 8.150 nan 0.000 0.482 5 V N 3.010 122.808 119.914 -0.193 0.000 2.487 5 V HA 0.376 4.496 4.120 -0.000 0.000 0.298 5 V C -0.365 175.622 176.094 -0.178 0.000 1.028 5 V CA -0.324 61.868 62.300 -0.179 0.000 0.860 5 V CB 1.276 33.001 31.823 -0.164 0.000 0.991 5 V HN 0.747 nan 8.190 nan 0.000 0.427 6 L N 6.546 127.648 121.223 -0.202 0.000 2.295 6 L HA 0.717 5.057 4.340 -0.000 0.000 0.285 6 L C -0.226 176.645 176.870 0.002 0.000 1.035 6 L CA -0.398 54.299 54.840 -0.238 0.000 0.806 6 L CB 1.392 43.054 42.059 -0.661 0.000 1.214 6 L HN 0.688 nan 8.230 nan 0.000 0.426 7 I N -1.108 119.558 120.570 0.159 0.000 3.174 7 I HA 0.563 4.733 4.170 -0.000 0.000 0.313 7 I C -0.149 176.154 176.117 0.309 0.000 1.155 7 I CA -0.560 60.880 61.300 0.232 0.000 0.977 7 I CB 2.496 40.554 38.000 0.098 0.000 1.248 7 I HN 0.394 nan 8.210 nan 0.000 0.453 8 S N 0.712 116.514 115.700 0.170 0.000 2.728 8 S HA 0.548 5.017 4.470 -0.000 0.000 0.257 8 S C 0.361 174.988 174.600 0.044 0.000 1.060 8 S CA 0.180 58.424 58.200 0.073 0.000 1.126 8 S CB 1.127 64.290 63.200 -0.062 0.000 1.099 8 S HN 1.050 nan 8.310 nan 0.000 0.617 9 G N 1.741 110.572 108.800 0.052 0.000 3.551 9 G HA2 0.187 4.147 3.960 -0.000 0.000 0.174 9 G HA3 0.187 4.147 3.960 -0.000 0.000 0.174 9 G C 0.786 175.707 174.900 0.035 0.000 1.280 9 G CA 0.508 45.629 45.100 0.035 0.000 1.236 9 G HN 0.235 nan 8.290 nan 0.000 0.731 10 T N -0.958 113.618 114.554 0.036 0.000 3.085 10 T HA 0.357 4.707 4.350 -0.000 0.000 0.263 10 T C 1.720 176.441 174.700 0.034 0.000 1.127 10 T CA 1.229 63.348 62.100 0.032 0.000 1.103 10 T CB -0.224 68.665 68.868 0.034 0.000 0.921 10 T HN 2.188 nan 8.240 nan 0.000 0.510 11 G N 1.444 110.271 108.800 0.045 0.000 2.333 11 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.296 11 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.296 11 G C 0.009 174.937 174.900 0.046 0.000 1.059 11 G CA 0.304 45.427 45.100 0.038 0.000 1.050 11 G HN 0.847 nan 8.290 nan 0.000 0.508 12 S N 0.326 116.075 115.700 0.081 0.000 2.546 12 S HA 0.326 4.796 4.470 -0.000 0.000 0.290 12 S C 1.591 176.277 174.600 0.142 0.000 1.290 12 S CA 0.882 59.154 58.200 0.120 0.000 1.069 12 S CB 0.084 63.364 63.200 0.132 0.000 0.846 12 S HN 0.907 nan 8.310 nan 0.000 0.495 13 N N 1.030 119.826 118.700 0.159 0.000 2.984 13 N HA -0.182 4.558 4.740 -0.000 0.000 0.227 13 N C 0.477 175.936 175.510 -0.085 0.000 0.903 13 N CA 1.053 54.169 53.050 0.110 0.000 0.995 13 N CB -1.406 37.248 38.487 0.279 0.000 1.065 13 N HN 0.567 nan 8.380 nan 0.000 0.585 14 L N 1.996 123.170 121.223 -0.081 0.000 2.046 14 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 14 L C 2.472 179.260 176.870 -0.135 0.000 1.077 14 L CA 2.463 57.227 54.840 -0.127 0.000 0.747 14 L CB -0.607 41.402 42.059 -0.083 0.000 0.896 14 L HN 0.206 nan 8.230 nan 0.000 0.432 15 Q N -0.316 119.409 119.800 -0.126 0.000 2.119 15 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 15 Q C 2.152 178.052 176.000 -0.167 0.000 0.972 15 Q CA 1.903 57.627 55.803 -0.132 0.000 0.847 15 Q CB -0.408 28.257 28.738 -0.121 0.000 0.903 15 Q HN 0.617 nan 8.270 nan 0.000 0.433 16 A N 0.011 122.688 122.820 -0.239 0.000 1.902 16 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 16 A C 2.064 179.561 177.584 -0.144 0.000 1.181 16 A CA 1.410 53.313 52.037 -0.223 0.000 0.623 16 A CB -0.736 18.100 19.000 -0.273 0.000 0.818 16 A HN 0.446 nan 8.150 nan 0.000 0.443 17 L N -0.674 120.445 121.223 -0.174 0.000 2.027 17 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 17 L C 2.520 179.311 176.870 -0.132 0.000 1.074 17 L CA 1.274 56.004 54.840 -0.185 0.000 0.745 17 L CB -0.559 41.322 42.059 -0.296 0.000 0.898 17 L HN 0.373 nan 8.230 nan 0.000 0.433 18 I N -0.045 120.451 120.570 -0.123 0.000 2.127 18 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 18 I C 2.194 178.268 176.117 -0.071 0.000 1.075 18 I CA 1.380 62.626 61.300 -0.090 0.000 1.334 18 I CB -0.487 37.465 38.000 -0.082 0.000 1.040 18 I HN 0.280 nan 8.210 nan 0.000 0.405 19 D N 0.719 121.074 120.400 -0.074 0.000 2.116 19 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 19 D C 2.387 178.662 176.300 -0.043 0.000 0.998 19 D CA 1.996 55.963 54.000 -0.056 0.000 0.836 19 D CB -0.384 40.379 40.800 -0.062 0.000 0.951 19 D HN 0.404 nan 8.370 nan 0.000 0.449 20 S N -0.027 115.644 115.700 -0.047 0.000 2.382 20 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 20 S C 2.048 176.633 174.600 -0.026 0.000 1.027 20 S CA 1.946 60.128 58.200 -0.029 0.000 0.991 20 S CB -1.016 62.168 63.200 -0.027 0.000 0.823 20 S HN 0.395 nan 8.310 nan 0.000 0.469 21 T N -0.368 114.164 114.554 -0.037 0.000 3.072 21 T HA 0.139 4.489 4.350 -0.000 0.000 0.266 21 T C 1.711 176.399 174.700 -0.021 0.000 1.127 21 T CA 0.162 62.244 62.100 -0.029 0.000 1.107 21 T CB -0.291 68.554 68.868 -0.038 0.000 0.910 21 T HN 0.287 nan 8.240 nan 0.000 0.513 22 R N 1.092 121.579 120.500 -0.022 0.000 2.246 22 R HA 0.230 4.570 4.340 -0.000 0.000 0.199 22 R C 0.569 176.863 176.300 -0.009 0.000 0.984 22 R CA 0.204 56.294 56.100 -0.015 0.000 1.015 22 R CB -0.192 30.097 30.300 -0.018 0.000 0.930 22 R HN 0.527 nan 8.270 nan 0.000 0.475 23 E N 1.285 121.480 120.200 -0.008 0.000 2.418 23 E HA -0.002 4.348 4.350 -0.000 0.000 0.261 23 E C -1.480 175.122 176.600 0.003 0.000 1.070 23 E CA -1.498 54.901 56.400 -0.001 0.000 0.931 23 E CB 0.191 29.892 29.700 0.001 0.000 0.954 23 E HN -0.086 nan 8.360 nan 0.000 0.439 24 P HA -0.165 nan 4.420 nan 0.000 0.213 24 P C 0.096 177.403 177.300 0.012 0.000 1.176 24 P CA 1.537 64.642 63.100 0.009 0.000 0.919 24 P CB 0.129 31.836 31.700 0.012 0.000 0.791 25 N N -1.154 117.555 118.700 0.015 0.000 2.389 25 N HA 0.095 4.835 4.740 -0.000 0.000 0.237 25 N C -0.125 175.394 175.510 0.015 0.000 1.148 25 N CA -0.078 52.983 53.050 0.019 0.000 0.854 25 N CB -0.257 38.244 38.487 0.025 0.000 1.115 25 N HN 0.009 nan 8.380 nan 0.000 0.492 26 S N -0.406 115.299 115.700 0.009 0.000 2.549 26 S HA 0.107 4.577 4.470 -0.000 0.000 0.283 26 S C 1.024 175.626 174.600 0.003 0.000 1.320 26 S CA -0.342 57.860 58.200 0.004 0.000 1.058 26 S CB 0.514 63.712 63.200 -0.003 0.000 0.882 26 S HN 0.258 nan 8.310 nan 0.000 0.498 27 S N 3.038 118.739 115.700 0.002 0.000 2.556 27 S HA 0.447 4.917 4.470 -0.000 0.000 0.216 27 S C 0.227 174.826 174.600 -0.002 0.000 0.970 27 S CA -0.005 58.196 58.200 0.001 0.000 0.912 27 S CB 0.239 63.440 63.200 0.002 0.000 0.790 27 S HN 0.856 nan 8.310 nan 0.000 0.504 28 A N 1.160 123.977 122.820 -0.006 0.000 2.454 28 A HA 0.789 5.109 4.320 -0.000 0.000 0.302 28 A C -0.880 176.696 177.584 -0.014 0.000 1.079 28 A CA -0.643 51.388 52.037 -0.010 0.000 0.731 28 A CB 1.343 20.333 19.000 -0.017 0.000 1.299 28 A HN 0.250 nan 8.150 nan 0.000 0.413 29 Q N 1.131 120.923 119.800 -0.013 0.000 2.323 29 Q HA 0.397 4.737 4.340 -0.000 0.000 0.271 29 Q C -1.205 174.781 176.000 -0.024 0.000 1.048 29 Q CA -0.829 54.965 55.803 -0.015 0.000 0.792 29 Q CB 2.310 31.047 28.738 -0.001 0.000 1.280 29 Q HN 0.642 nan 8.270 nan 0.000 0.441 30 I N 2.840 123.386 120.570 -0.039 0.000 2.322 30 I HA 0.053 4.223 4.170 -0.000 0.000 0.292 30 I C 0.342 176.434 176.117 -0.041 0.000 1.060 30 I CA 0.326 61.592 61.300 -0.058 0.000 1.309 30 I CB 0.507 38.458 38.000 -0.080 0.000 1.415 30 I HN 0.672 nan 8.210 nan 0.000 0.492 31 D N 5.885 126.264 120.400 -0.035 0.000 2.389 31 D HA 0.299 4.939 4.640 -0.000 0.000 0.206 31 D C 0.505 176.754 176.300 -0.084 0.000 1.055 31 D CA 0.631 54.634 54.000 0.004 0.000 0.856 31 D CB 1.838 42.690 40.800 0.087 0.000 0.957 31 D HN 0.438 nan 8.370 nan 0.000 0.509 32 I N 0.316 120.772 120.570 -0.190 0.000 2.785 32 I HA 0.176 4.346 4.170 -0.000 0.000 0.293 32 I C -1.996 173.970 176.117 -0.251 0.000 1.446 32 I CA -0.672 60.421 61.300 -0.345 0.000 1.028 32 I CB 2.403 39.965 38.000 -0.731 0.000 1.349 32 I HN -0.430 nan 8.210 nan 0.000 0.438 33 V N 7.563 127.345 119.914 -0.220 0.000 2.487 33 V HA 0.539 4.659 4.120 -0.000 0.000 0.298 33 V C -0.320 175.683 176.094 -0.150 0.000 1.028 33 V CA -0.377 61.827 62.300 -0.160 0.000 0.860 33 V CB 1.706 33.464 31.823 -0.108 0.000 0.991 33 V HN 0.417 nan 8.190 nan 0.000 0.427 34 I N 3.513 123.999 120.570 -0.140 0.000 2.433 34 I HA 0.547 4.717 4.170 -0.000 0.000 0.292 34 I C -0.006 176.104 176.117 -0.013 0.000 1.001 34 I CA -0.162 61.077 61.300 -0.101 0.000 1.119 34 I CB 2.086 39.992 38.000 -0.158 0.000 1.289 34 I HN 0.603 nan 8.210 nan 0.000 0.438 35 S N 3.936 119.666 115.700 0.051 0.000 2.532 35 S HA 0.319 4.789 4.470 -0.000 0.000 0.301 35 S C 0.615 175.336 174.600 0.201 0.000 1.083 35 S CA -0.823 57.458 58.200 0.134 0.000 1.025 35 S CB 1.079 64.331 63.200 0.086 0.000 1.056 35 S HN 0.750 nan 8.310 nan 0.000 0.494 36 N N 2.955 121.832 118.700 0.294 0.000 2.336 36 N HA 0.077 4.817 4.740 -0.000 0.000 0.189 36 N C -0.585 175.010 175.510 0.143 0.000 1.113 36 N CA 0.006 53.243 53.050 0.311 0.000 0.858 36 N CB 0.082 38.831 38.487 0.437 0.000 0.970 36 N HN 0.442 nan 8.380 nan 0.000 0.471 37 K N 0.574 121.033 120.400 0.099 0.000 2.426 37 K HA 0.534 4.854 4.320 -0.000 0.000 0.254 37 K C -0.929 175.692 176.600 0.035 0.000 0.936 37 K CA -0.731 55.581 56.287 0.042 0.000 0.801 37 K CB 2.620 35.137 32.500 0.028 0.000 1.139 37 K HN 0.074 nan 8.250 nan 0.000 0.424 38 A N 1.621 124.451 122.820 0.018 0.000 2.407 38 A HA 0.497 4.817 4.320 -0.000 0.000 0.248 38 A C 0.847 178.438 177.584 0.011 0.000 1.082 38 A CA 0.685 52.731 52.037 0.016 0.000 0.785 38 A CB -0.048 18.956 19.000 0.007 0.000 1.020 38 A HN 1.114 nan 8.150 nan 0.000 0.489 39 A N 0.263 123.090 122.820 0.012 0.000 2.860 39 A HA -0.040 4.280 4.320 -0.000 0.000 0.267 39 A C 0.655 178.244 177.584 0.008 0.000 1.421 39 A CA 0.925 52.967 52.037 0.008 0.000 0.831 39 A CB -2.894 16.108 19.000 0.004 0.000 1.041 39 A HN 2.369 nan 8.150 nan 0.000 0.623 40 V N -3.853 116.068 119.914 0.013 0.000 3.083 40 V HA 0.784 4.904 4.120 -0.000 0.000 0.306 40 V C 1.668 177.769 176.094 0.012 0.000 1.077 40 V CA 0.196 62.505 62.300 0.014 0.000 1.073 40 V CB 0.929 32.765 31.823 0.022 0.000 1.081 40 V HN 1.640 nan 8.190 nan 0.000 0.474 41 A N 2.273 125.100 122.820 0.012 0.000 1.978 41 A HA 0.024 4.344 4.320 -0.000 0.000 0.220 41 A C 2.124 179.712 177.584 0.006 0.000 1.170 41 A CA 2.038 54.080 52.037 0.009 0.000 0.636 41 A CB -1.369 17.638 19.000 0.010 0.000 0.810 41 A HN 1.481 nan 8.150 nan 0.000 0.448 42 G N -0.372 108.434 108.800 0.011 0.000 2.432 42 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 42 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 42 G C 1.517 176.414 174.900 -0.005 0.000 1.135 42 G CA 0.963 46.066 45.100 0.005 0.000 0.767 42 G HN 0.450 nan 8.290 nan 0.000 0.550 43 L N 0.077 121.300 121.223 -0.000 0.000 2.027 43 L HA -0.026 4.314 4.340 -0.000 0.000 0.206 43 L C 2.544 179.408 176.870 -0.010 0.000 1.074 43 L CA 1.286 56.123 54.840 -0.006 0.000 0.745 43 L CB -0.326 41.734 42.059 0.002 0.000 0.898 43 L HN 0.130 nan 8.230 nan 0.000 0.433 44 D N 0.276 120.673 120.400 -0.005 0.000 2.123 44 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 44 D C 2.152 178.446 176.300 -0.011 0.000 0.992 44 D CA 1.315 55.312 54.000 -0.006 0.000 0.833 44 D CB 0.154 40.953 40.800 -0.003 0.000 0.954 44 D HN 0.108 nan 8.370 nan 0.000 0.455 45 K N -0.047 120.345 120.400 -0.014 0.000 2.032 45 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 45 K C 2.181 178.764 176.600 -0.028 0.000 1.048 45 K CA 1.300 57.575 56.287 -0.021 0.000 0.927 45 K CB -0.227 32.258 32.500 -0.025 0.000 0.712 45 K HN 0.120 nan 8.250 nan 0.000 0.441 46 A N 1.580 124.381 122.820 -0.032 0.000 1.877 46 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 46 A C 1.948 179.515 177.584 -0.029 0.000 1.186 46 A CA 1.656 53.669 52.037 -0.039 0.000 0.620 46 A CB -0.442 18.529 19.000 -0.049 0.000 0.822 46 A HN 0.311 nan 8.150 nan 0.000 0.443 47 E N -0.553 119.634 120.200 -0.021 0.000 2.110 47 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 47 E C 2.275 178.869 176.600 -0.011 0.000 0.988 47 E CA 1.076 57.469 56.400 -0.013 0.000 0.804 47 E CB -0.146 29.550 29.700 -0.007 0.000 0.745 47 E HN 0.518 nan 8.360 nan 0.000 0.458 48 R N 0.163 120.655 120.500 -0.012 0.000 2.148 48 R HA -0.019 4.321 4.340 -0.000 0.000 0.227 48 R C 1.935 178.227 176.300 -0.014 0.000 1.103 48 R CA 0.999 57.092 56.100 -0.011 0.000 0.983 48 R CB -0.063 30.230 30.300 -0.012 0.000 0.874 48 R HN 0.066 nan 8.270 nan 0.000 0.451 49 A N 0.047 122.855 122.820 -0.019 0.000 2.251 49 A HA 0.234 4.554 4.320 -0.000 0.000 0.209 49 A C 1.295 178.869 177.584 -0.016 0.000 1.187 49 A CA 0.627 52.651 52.037 -0.021 0.000 0.823 49 A CB 0.003 18.984 19.000 -0.032 0.000 0.846 49 A HN 0.411 nan 8.150 nan 0.000 0.486 50 G N -0.671 108.122 108.800 -0.011 0.000 2.147 50 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 50 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 50 G C -0.008 174.891 174.900 -0.002 0.000 1.005 50 G CA 0.366 45.464 45.100 -0.004 0.000 0.713 50 G HN 0.491 nan 8.290 nan 0.000 0.515 51 I N 1.076 121.638 120.570 -0.013 0.000 2.359 51 I HA 0.319 4.488 4.170 -0.000 0.000 0.294 51 I C -1.850 174.252 176.117 -0.025 0.000 0.987 51 I CA -2.567 58.721 61.300 -0.021 0.000 1.225 51 I CB 1.630 39.604 38.000 -0.045 0.000 1.366 51 I HN -0.155 nan 8.210 nan 0.000 0.466 52 P HA 0.062 nan 4.420 nan 0.000 0.267 52 P C -0.654 176.583 177.300 -0.104 0.000 1.200 52 P CA 0.037 63.127 63.100 -0.017 0.000 0.772 52 P CB 0.478 32.211 31.700 0.056 0.000 0.855 53 T N 0.537 115.047 114.554 -0.074 0.000 2.906 53 T HA 0.753 5.103 4.350 -0.000 0.000 0.295 53 T C -0.617 174.043 174.700 -0.067 0.000 1.075 53 T CA -1.055 60.990 62.100 -0.090 0.000 1.005 53 T CB 1.809 70.650 68.868 -0.046 0.000 1.136 53 T HN 0.137 nan 8.240 nan 0.000 0.498 54 R N 0.536 120.993 120.500 -0.071 0.000 2.698 54 R HA 0.700 5.040 4.340 -0.000 0.000 0.275 54 R C -1.654 174.652 176.300 0.009 0.000 1.001 54 R CA -0.777 55.310 56.100 -0.021 0.000 0.896 54 R CB 2.518 32.794 30.300 -0.040 0.000 1.218 54 R HN 0.623 nan 8.270 nan 0.000 0.462 55 V N 4.066 124.008 119.914 0.046 0.000 2.444 55 V HA 0.465 4.585 4.120 -0.000 0.000 0.294 55 V C -0.278 175.891 176.094 0.124 0.000 1.022 55 V CA -0.751 61.595 62.300 0.077 0.000 0.850 55 V CB 2.000 33.860 31.823 0.061 0.000 0.992 55 V HN 0.469 nan 8.190 nan 0.000 0.426 56 I N 4.349 125.030 120.570 0.185 0.000 2.390 56 I HA 0.352 4.522 4.170 -0.000 0.000 0.283 56 I C -0.003 176.361 176.117 0.412 0.000 1.016 56 I CA -0.552 60.927 61.300 0.299 0.000 1.151 56 I CB 1.364 39.499 38.000 0.226 0.000 1.293 56 I HN 0.537 nan 8.210 nan 0.000 0.458 57 N N 5.134 124.030 118.700 0.327 0.000 2.406 57 N HA 0.026 4.766 4.740 -0.000 0.000 0.251 57 N C 1.248 176.857 175.510 0.165 0.000 1.069 57 N CA -0.060 53.065 53.050 0.126 0.000 0.947 57 N CB 0.557 39.044 38.487 -0.000 0.000 1.111 57 N HN 0.522 nan 8.380 nan 0.000 0.497 58 H N 2.684 121.705 119.070 -0.082 0.000 2.489 58 H HA -0.007 4.549 4.556 -0.000 0.000 0.295 58 H C 0.794 176.092 175.328 -0.050 0.000 1.082 58 H CA 1.465 57.290 56.048 -0.371 0.000 1.295 58 H CB 0.144 29.196 29.762 -1.183 0.000 1.380 58 H HN 0.469 nan 8.280 nan 0.000 0.548 59 K N 0.504 120.720 120.400 -0.306 0.000 2.515 59 K HA 0.046 4.366 4.320 -0.000 0.000 0.196 59 K C 1.027 177.578 176.600 -0.082 0.000 1.038 59 K CA 0.687 56.891 56.287 -0.138 0.000 0.967 59 K CB 0.187 32.552 32.500 -0.225 0.000 0.780 59 K HN 0.410 nan 8.250 nan 0.000 0.483 60 L N -0.013 121.143 121.223 -0.112 0.000 2.607 60 L HA 0.133 4.473 4.340 -0.000 0.000 0.228 60 L C -0.167 176.390 176.870 -0.522 0.000 1.123 60 L CA -0.113 54.532 54.840 -0.325 0.000 0.890 60 L CB 0.109 41.894 42.059 -0.457 0.000 1.103 60 L HN 0.040 nan 8.230 nan 0.000 0.468 61 Y N -1.188 119.158 120.300 0.077 0.000 2.524 61 Y HA 0.228 4.777 4.550 -0.000 0.000 0.344 61 Y C 1.099 177.049 175.900 0.085 0.000 1.012 61 Y CA -0.940 57.225 58.100 0.109 0.000 1.068 61 Y CB 1.600 40.179 38.460 0.199 0.000 1.249 61 Y HN -0.246 nan 8.280 nan 0.000 0.468 62 K N 1.042 121.576 120.400 0.223 0.000 2.057 62 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 62 K C -0.274 176.407 176.600 0.134 0.000 1.049 62 K CA 1.853 58.222 56.287 0.138 0.000 0.931 62 K CB 0.076 32.644 32.500 0.113 0.000 0.714 62 K HN 0.929 nan 8.250 nan 0.000 0.440 63 N N -2.701 116.102 118.700 0.171 0.000 3.344 63 N HA 0.059 4.799 4.740 -0.000 0.000 0.296 63 N C 0.015 175.628 175.510 0.172 0.000 1.571 63 N CA -0.878 52.253 53.050 0.135 0.000 0.844 63 N CB 0.419 38.965 38.487 0.100 0.000 1.718 63 N HN -0.169 nan 8.380 nan 0.000 0.589 64 R N -0.477 120.104 120.500 0.135 0.000 2.075 64 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 64 R C 0.890 177.294 176.300 0.174 0.000 1.126 64 R CA 1.512 57.717 56.100 0.176 0.000 0.963 64 R CB -0.455 29.913 30.300 0.113 0.000 0.858 64 R HN 0.427 nan 8.270 nan 0.000 0.435 65 V N 1.649 121.637 119.914 0.124 0.000 2.358 65 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 65 V C 2.239 178.383 176.094 0.083 0.000 1.047 65 V CA 1.794 64.154 62.300 0.100 0.000 1.035 65 V CB -0.368 31.509 31.823 0.090 0.000 0.658 65 V HN 0.370 nan 8.190 nan 0.000 0.452 66 E N -0.326 119.942 120.200 0.113 0.000 2.072 66 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 66 E C 2.072 178.632 176.600 -0.067 0.000 0.985 66 E CA 1.417 57.881 56.400 0.106 0.000 0.801 66 E CB -0.384 29.455 29.700 0.232 0.000 0.750 66 E HN 0.640 nan 8.360 nan 0.000 0.452 67 F N 2.984 122.811 119.950 -0.204 0.000 2.102 67 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 67 F C 1.581 177.182 175.800 -0.331 0.000 1.105 67 F CA 1.648 59.373 58.000 -0.458 0.000 1.239 67 F CB -0.203 38.726 39.000 -0.119 0.000 0.991 67 F HN -0.148 nan 8.300 nan 0.000 0.474 68 D N -0.209 119.918 120.400 -0.454 0.000 2.178 68 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 68 D C 2.460 178.647 176.300 -0.188 0.000 0.974 68 D CA 1.390 55.078 54.000 -0.520 0.000 0.841 68 D CB -0.419 40.212 40.800 -0.282 0.000 0.953 68 D HN 0.286 nan 8.370 nan 0.000 0.478 69 S N 0.354 116.002 115.700 -0.086 0.000 2.382 69 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 69 S C 2.075 176.645 174.600 -0.049 0.000 1.027 69 S CA 0.967 59.173 58.200 0.009 0.000 0.991 69 S CB -0.100 63.116 63.200 0.027 0.000 0.823 69 S HN 0.373 nan 8.310 nan 0.000 0.469 70 A N 1.444 124.135 122.820 -0.215 0.000 1.930 70 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 70 A C 2.028 179.524 177.584 -0.148 0.000 1.175 70 A CA 0.967 52.890 52.037 -0.189 0.000 0.627 70 A CB -0.613 18.131 19.000 -0.427 0.000 0.815 70 A HN 0.477 nan 8.150 nan 0.000 0.443 71 I N -0.371 120.030 120.570 -0.283 0.000 2.142 71 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 71 I C 2.318 178.440 176.117 0.007 0.000 1.078 71 I CA 1.972 63.141 61.300 -0.219 0.000 1.343 71 I CB -0.505 37.218 38.000 -0.461 0.000 1.046 71 I HN 0.358 nan 8.210 nan 0.000 0.405 72 D N 0.945 121.447 120.400 0.170 0.000 2.123 72 D HA -0.228 4.412 4.640 -0.000 0.000 0.196 72 D C 2.033 178.438 176.300 0.174 0.000 0.992 72 D CA 1.088 55.256 54.000 0.281 0.000 0.833 72 D CB 0.001 40.990 40.800 0.314 0.000 0.954 72 D HN 0.115 nan 8.370 nan 0.000 0.455 73 L N -0.074 121.214 121.223 0.108 0.000 2.042 73 L HA -0.126 4.213 4.340 -0.000 0.000 0.210 73 L C 2.258 179.205 176.870 0.128 0.000 1.076 73 L CA 1.391 56.291 54.840 0.101 0.000 0.749 73 L CB -0.654 41.453 42.059 0.080 0.000 0.893 73 L HN 0.041 nan 8.230 nan 0.000 0.432 74 V N -0.410 119.576 119.914 0.119 0.000 2.343 74 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 74 V C 2.568 178.795 176.094 0.221 0.000 1.051 74 V CA 1.948 64.352 62.300 0.174 0.000 1.036 74 V CB -0.595 31.274 31.823 0.076 0.000 0.654 74 V HN 0.442 nan 8.190 nan 0.000 0.451 75 L N -0.374 120.935 121.223 0.144 0.000 2.083 75 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 75 L C 2.562 179.584 176.870 0.254 0.000 1.083 75 L CA 1.690 56.635 54.840 0.174 0.000 0.752 75 L CB -0.665 41.489 42.059 0.159 0.000 0.899 75 L HN 0.394 nan 8.230 nan 0.000 0.433 76 E N 0.154 120.484 120.200 0.217 0.000 2.072 76 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 76 E C 2.080 178.753 176.600 0.122 0.000 0.985 76 E CA 1.160 57.650 56.400 0.150 0.000 0.801 76 E CB -0.041 29.718 29.700 0.098 0.000 0.750 76 E HN 0.532 nan 8.360 nan 0.000 0.452 77 E N -0.004 120.279 120.200 0.139 0.000 2.153 77 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 77 E C 1.233 177.816 176.600 -0.030 0.000 0.988 77 E CA 0.816 57.246 56.400 0.050 0.000 0.811 77 E CB -0.055 29.682 29.700 0.062 0.000 0.746 77 E HN 0.204 nan 8.360 nan 0.000 0.466 78 F N 0.510 120.478 119.950 0.029 0.000 2.732 78 F HA 0.136 4.663 4.527 -0.000 0.000 0.303 78 F C 0.528 176.346 175.800 0.029 0.000 1.110 78 F CA 0.033 58.046 58.000 0.022 0.000 1.355 78 F CB 0.245 39.252 39.000 0.012 0.000 1.081 78 F HN -0.275 nan 8.300 nan 0.000 0.565 79 S N 1.013 116.806 115.700 0.155 0.000 3.614 79 S HA -0.169 4.301 4.470 -0.000 0.000 0.360 79 S C 0.244 174.930 174.600 0.142 0.000 1.023 79 S CA -0.143 58.123 58.200 0.109 0.000 1.114 79 S CB -1.820 61.411 63.200 0.053 0.000 0.907 79 S HN 0.104 nan 8.310 nan 0.000 0.470 80 I N 1.944 122.636 120.570 0.204 0.000 2.588 80 I HA 0.124 4.294 4.170 -0.000 0.000 0.283 80 I C 1.487 177.774 176.117 0.283 0.000 1.119 80 I CA 0.036 61.463 61.300 0.212 0.000 1.419 80 I CB 0.578 38.681 38.000 0.172 0.000 1.394 80 I HN 0.207 nan 8.210 nan 0.000 0.562 81 D N 5.456 125.979 120.400 0.206 0.000 2.323 81 D HA 0.258 4.898 4.640 -0.000 0.000 0.218 81 D C 0.485 176.965 176.300 0.301 0.000 0.973 81 D CA 1.049 55.166 54.000 0.195 0.000 0.890 81 D CB 1.163 42.020 40.800 0.096 0.000 1.011 81 D HN 0.349 nan 8.370 nan 0.000 0.499 82 I N 0.863 121.565 120.570 0.220 0.000 2.686 82 I HA 0.212 4.382 4.170 -0.000 0.000 0.295 82 I C -0.964 175.154 176.117 0.003 0.000 1.114 82 I CA -0.853 60.550 61.300 0.171 0.000 1.038 82 I CB 3.362 41.428 38.000 0.110 0.000 1.238 82 I HN -0.390 nan 8.210 nan 0.000 0.420 83 V N 4.220 124.090 119.914 -0.074 0.000 2.459 83 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 83 V C -0.572 175.470 176.094 -0.086 0.000 1.029 83 V CA -0.480 61.688 62.300 -0.219 0.000 0.874 83 V CB 1.721 33.258 31.823 -0.476 0.000 0.985 83 V HN 0.789 nan 8.190 nan 0.000 0.438 84 C N 5.732 124.971 119.300 -0.102 0.000 2.382 84 C HA 0.625 5.085 4.460 -0.000 0.000 0.327 84 C C -0.009 174.969 174.990 -0.019 0.000 1.250 84 C CA -0.888 58.121 59.018 -0.016 0.000 1.707 84 C CB 0.835 28.476 27.740 -0.165 0.000 2.272 84 C HN 0.718 nan 8.230 nan 0.000 0.506 85 L N 3.250 124.543 121.223 0.117 0.000 2.264 85 L HA 0.597 4.937 4.340 -0.000 0.000 0.289 85 L C 0.400 177.407 176.870 0.229 0.000 1.044 85 L CA -0.036 54.867 54.840 0.106 0.000 0.807 85 L CB 0.875 43.004 42.059 0.116 0.000 1.192 85 L HN 0.812 nan 8.230 nan 0.000 0.425 86 A N 2.574 125.490 122.820 0.160 0.000 2.664 86 A HA 0.596 4.916 4.320 -0.000 0.000 0.338 86 A C 0.808 178.494 177.584 0.171 0.000 1.280 86 A CA 0.060 52.205 52.037 0.180 0.000 0.809 86 A CB 0.474 19.509 19.000 0.058 0.000 1.114 86 A HN 1.008 nan 8.150 nan 0.000 0.479 87 G N 0.658 109.570 108.800 0.188 0.000 2.198 87 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 87 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 87 G C -0.085 174.914 174.900 0.165 0.000 1.042 87 G CA 0.324 45.512 45.100 0.147 0.000 0.791 87 G HN 1.191 nan 8.290 nan 0.000 0.502 88 F N 0.911 120.890 119.950 0.049 0.000 2.467 88 F HA 0.612 5.139 4.527 -0.000 0.000 0.362 88 F C 1.224 177.046 175.800 0.038 0.000 1.090 88 F CA -1.011 57.010 58.000 0.034 0.000 1.202 88 F CB 0.600 39.608 39.000 0.013 0.000 1.113 88 F HN 0.054 nan 8.300 nan 0.000 0.541 89 M N 5.810 125.079 119.600 -0.552 0.000 2.404 89 M HA 0.246 4.726 4.480 -0.000 0.000 0.271 89 M C -0.219 175.823 176.300 -0.429 0.000 1.128 89 M CA 0.189 55.279 55.300 -0.350 0.000 0.982 89 M CB -0.488 31.986 32.600 -0.209 0.000 1.445 89 M HN 0.349 nan 8.290 nan 0.000 0.495 90 R N 0.863 120.921 120.500 -0.737 0.000 2.732 90 R HA 0.555 4.895 4.340 -0.000 0.000 0.278 90 R C -0.157 176.108 176.300 -0.059 0.000 0.976 90 R CA -0.828 55.049 56.100 -0.373 0.000 0.963 90 R CB 1.837 31.949 30.300 -0.313 0.000 1.150 90 R HN 0.051 nan 8.270 nan 0.000 0.478 91 I N 3.867 124.436 120.570 -0.001 0.000 2.396 91 I HA 0.142 4.312 4.170 -0.000 0.000 0.289 91 I C 0.728 176.914 176.117 0.114 0.000 1.056 91 I CA -0.312 61.029 61.300 0.067 0.000 1.365 91 I CB 0.004 38.023 38.000 0.033 0.000 1.407 91 I HN 0.305 nan 8.210 nan 0.000 0.509 92 L N 5.944 127.245 121.223 0.130 0.000 2.380 92 L HA 0.162 4.502 4.340 -0.000 0.000 0.273 92 L C 1.077 178.011 176.870 0.107 0.000 1.138 92 L CA -0.255 54.622 54.840 0.062 0.000 0.832 92 L CB 0.873 42.941 42.059 0.016 0.000 1.124 92 L HN 0.738 nan 8.230 nan 0.000 0.454 93 S N 1.562 117.326 115.700 0.107 0.000 2.584 93 S HA 0.105 4.575 4.470 -0.000 0.000 0.270 93 S C 1.300 176.003 174.600 0.171 0.000 1.346 93 S CA -0.248 58.032 58.200 0.133 0.000 1.018 93 S CB 1.309 64.588 63.200 0.131 0.000 0.899 93 S HN 0.792 nan 8.310 nan 0.000 0.542 94 G N 1.623 110.499 108.800 0.126 0.000 2.446 94 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 94 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 94 G C -0.977 173.997 174.900 0.122 0.000 1.168 94 G CA 0.826 45.994 45.100 0.112 0.000 0.771 94 G HN 0.672 nan 8.290 nan 0.000 0.551 95 P HA -0.115 nan 4.420 nan 0.000 0.215 95 P C 1.557 178.941 177.300 0.141 0.000 1.153 95 P CA 0.678 63.838 63.100 0.101 0.000 0.853 95 P CB -0.122 31.637 31.700 0.097 0.000 0.788 96 F N 0.035 120.032 119.950 0.078 0.000 2.113 96 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 96 F C 2.042 177.959 175.800 0.196 0.000 1.103 96 F CA 1.312 59.397 58.000 0.142 0.000 1.248 96 F CB -0.798 38.252 39.000 0.084 0.000 0.999 96 F HN -0.324 nan 8.300 nan 0.000 0.475 97 V N 0.424 120.566 119.914 0.380 0.000 2.407 97 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 97 V C 2.383 178.552 176.094 0.125 0.000 1.055 97 V CA 2.277 64.742 62.300 0.274 0.000 1.049 97 V CB -0.832 31.126 31.823 0.225 0.000 0.662 97 V HN 0.463 nan 8.190 nan 0.000 0.455 98 Q N 0.225 120.066 119.800 0.068 0.000 2.050 98 Q HA -0.278 4.062 4.340 -0.000 0.000 0.202 98 Q C 2.390 178.335 176.000 -0.091 0.000 0.980 98 Q CA 2.157 57.957 55.803 -0.006 0.000 0.840 98 Q CB -0.144 28.589 28.738 -0.008 0.000 0.898 98 Q HN 0.641 nan 8.270 nan 0.000 0.424 99 K N -0.607 119.701 120.400 -0.154 0.000 2.063 99 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 99 K C 0.919 177.201 176.600 -0.531 0.000 1.048 99 K CA 1.572 57.639 56.287 -0.367 0.000 0.928 99 K CB -0.157 32.061 32.500 -0.470 0.000 0.713 99 K HN 0.302 nan 8.250 nan 0.000 0.442 100 W N 1.923 123.054 121.300 -0.282 0.000 3.388 100 W HA 0.190 4.850 4.660 -0.000 0.000 0.324 100 W C 0.023 176.457 176.519 -0.142 0.000 1.250 100 W CA -0.672 56.530 57.345 -0.238 0.000 1.809 100 W CB -0.152 29.115 29.460 -0.322 0.000 1.083 100 W HN 0.078 nan 8.180 nan 0.000 0.685 101 N N 1.068 119.756 118.700 -0.021 0.000 2.359 101 N HA 0.022 4.762 4.740 -0.000 0.000 0.261 101 N C 1.298 176.698 175.510 -0.183 0.000 1.267 101 N CA 1.584 54.594 53.050 -0.066 0.000 0.864 101 N CB 0.448 38.883 38.487 -0.088 0.000 1.063 101 N HN 0.379 nan 8.380 nan 0.000 0.474 102 G N 3.142 111.731 108.800 -0.352 0.000 2.162 102 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 102 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 102 G C 0.533 175.157 174.900 -0.459 0.000 0.976 102 G CA 0.180 44.781 45.100 -0.831 0.000 0.655 102 G HN 0.655 nan 8.290 nan 0.000 0.533 103 K N -1.181 119.214 120.400 -0.010 0.000 2.562 103 K HA 0.376 4.696 4.320 -0.000 0.000 0.201 103 K C 0.271 177.079 176.600 0.346 0.000 1.131 103 K CA 0.002 56.429 56.287 0.232 0.000 1.059 103 K CB 0.797 33.447 32.500 0.250 0.000 0.913 103 K HN 0.551 nan 8.250 nan 0.000 0.563 104 M N 1.533 121.348 119.600 0.357 0.000 2.263 104 M HA 0.386 4.865 4.480 -0.000 0.000 0.295 104 M C -1.824 174.627 176.300 0.252 0.000 1.028 104 M CA -0.881 54.564 55.300 0.241 0.000 0.921 104 M CB 1.184 33.894 32.600 0.183 0.000 1.601 104 M HN -0.168 nan 8.290 nan 0.000 0.440 105 L N 4.387 125.691 121.223 0.135 0.000 2.334 105 L HA 0.698 5.038 4.340 -0.000 0.000 0.273 105 L C -0.391 176.472 176.870 -0.013 0.000 1.013 105 L CA -0.312 54.538 54.840 0.017 0.000 0.816 105 L CB 1.824 43.931 42.059 0.081 0.000 1.278 105 L HN 0.723 nan 8.230 nan 0.000 0.431 106 N N 1.249 119.757 118.700 -0.320 0.000 2.525 106 N HA 0.624 5.364 4.740 -0.000 0.000 0.270 106 N C -1.741 173.395 175.510 -0.622 0.000 1.321 106 N CA -0.513 52.337 53.050 -0.333 0.000 0.797 106 N CB 2.119 40.453 38.487 -0.256 0.000 1.529 106 N HN 0.590 nan 8.380 nan 0.000 0.491 107 I N 0.415 120.722 120.570 -0.439 0.000 2.785 107 I HA 0.443 4.613 4.170 -0.000 0.000 0.302 107 I C -1.357 174.768 176.117 0.013 0.000 1.069 107 I CA -0.703 60.375 61.300 -0.370 0.000 1.045 107 I CB 1.640 39.229 38.000 -0.684 0.000 1.236 107 I HN 0.700 nan 8.210 nan 0.000 0.429 108 H N 6.418 125.473 119.070 -0.025 0.000 2.771 108 H HA 0.481 5.037 4.556 -0.000 0.000 0.361 108 H C -2.493 172.826 175.328 -0.015 0.000 1.108 108 H CA -1.821 54.237 56.048 0.016 0.000 1.201 108 H CB 2.651 32.447 29.762 0.058 0.000 1.681 108 H HN 0.174 nan 8.280 nan 0.000 0.534 109 P HA 0.098 nan 4.420 nan 0.000 0.226 109 P C -1.072 176.081 177.300 -0.244 0.000 1.758 109 P CA 0.098 63.020 63.100 -0.297 0.000 0.896 109 P CB -0.259 31.183 31.700 -0.430 0.000 1.784 110 S N -0.504 115.183 115.700 -0.022 0.000 2.625 110 S HA 0.449 4.919 4.470 -0.000 0.000 0.271 110 S C -0.777 173.906 174.600 0.139 0.000 1.161 110 S CA -0.947 57.337 58.200 0.139 0.000 0.820 110 S CB 0.877 64.263 63.200 0.311 0.000 1.137 110 S HN -0.017 nan 8.310 nan 0.000 0.470 111 L N 2.229 123.523 121.223 0.118 0.000 2.356 111 L HA 0.351 4.691 4.340 -0.000 0.000 0.282 111 L C -0.297 176.583 176.870 0.016 0.000 1.132 111 L CA -0.522 54.352 54.840 0.056 0.000 0.923 111 L CB -0.145 41.936 42.059 0.037 0.000 1.278 111 L HN 0.547 nan 8.230 nan 0.000 0.436 112 L N 5.397 126.628 121.223 0.014 0.000 2.506 112 L HA 0.043 4.383 4.340 -0.000 0.000 0.281 112 L C -0.859 175.967 176.870 -0.074 0.000 1.228 112 L CA -0.891 53.915 54.840 -0.057 0.000 0.850 112 L CB 0.300 42.287 42.059 -0.121 0.000 1.110 112 L HN 0.426 nan 8.230 nan 0.000 0.496 113 P HA 0.048 nan 4.420 nan 0.000 0.255 113 P C 0.048 177.250 177.300 -0.163 0.000 1.301 113 P CA -0.009 63.014 63.100 -0.128 0.000 0.817 113 P CB 0.414 32.047 31.700 -0.112 0.000 1.259 114 S N 0.698 116.269 115.700 -0.214 0.000 2.585 114 S HA 0.254 4.724 4.470 -0.000 0.000 0.273 114 S C 0.044 174.485 174.600 -0.264 0.000 1.339 114 S CA -0.077 57.850 58.200 -0.456 0.000 1.028 114 S CB -0.486 62.265 63.200 -0.748 0.000 0.906 114 S HN 0.139 nan 8.310 nan 0.000 0.528 115 F N -0.318 119.642 119.950 0.017 0.000 2.969 115 F HA -0.195 4.332 4.527 -0.000 0.000 0.273 115 F C 0.577 176.444 175.800 0.113 0.000 0.986 115 F CA -0.039 57.988 58.000 0.045 0.000 0.926 115 F CB -2.071 36.948 39.000 0.032 0.000 0.887 115 F HN 0.455 nan 8.300 nan 0.000 0.816 116 K N 0.526 121.003 120.400 0.129 0.000 2.219 116 K HA 0.525 4.845 4.320 -0.000 0.000 0.258 116 K C 1.154 177.816 176.600 0.104 0.000 1.008 116 K CA 0.206 56.490 56.287 -0.005 0.000 0.928 116 K CB 0.456 32.902 32.500 -0.090 0.000 0.983 116 K HN 0.629 nan 8.250 nan 0.000 0.484 117 G N 0.538 109.381 108.800 0.072 0.000 2.681 117 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 117 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 117 G C -0.312 174.710 174.900 0.203 0.000 1.353 117 G CA -0.334 44.843 45.100 0.127 0.000 0.872 117 G HN 0.754 nan 8.290 nan 0.000 0.557 118 S N 0.151 115.914 115.700 0.105 0.000 2.624 118 S HA 0.490 4.960 4.470 -0.000 0.000 0.263 118 S C 0.845 175.457 174.600 0.020 0.000 1.287 118 S CA 0.560 58.795 58.200 0.059 0.000 0.990 118 S CB 0.997 64.219 63.200 0.035 0.000 0.950 118 S HN 1.913 nan 8.310 nan 0.000 0.561 119 N N -0.640 118.047 118.700 -0.021 0.000 2.735 119 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 119 N C 0.855 176.299 175.510 -0.111 0.000 1.083 119 N CA 0.784 53.809 53.050 -0.042 0.000 0.703 119 N CB -1.670 36.807 38.487 -0.017 0.000 1.005 119 N HN 0.857 nan 8.380 nan 0.000 0.550 120 A N 0.117 122.811 122.820 -0.210 0.000 1.978 120 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 120 A C 1.860 179.197 177.584 -0.411 0.000 1.170 120 A CA 1.409 53.279 52.037 -0.278 0.000 0.636 120 A CB -0.395 18.405 19.000 -0.332 0.000 0.810 120 A HN 0.575 nan 8.150 nan 0.000 0.448 121 H N -0.919 118.042 119.070 -0.181 0.000 2.326 121 H HA -0.112 4.444 4.556 -0.000 0.000 0.301 121 H C 2.116 177.318 175.328 -0.211 0.000 1.081 121 H CA 1.811 57.748 56.048 -0.185 0.000 1.334 121 H CB -0.410 29.279 29.762 -0.122 0.000 1.385 121 H HN 0.630 nan 8.280 nan 0.000 0.504 122 E N 1.452 121.625 120.200 -0.045 0.000 2.118 122 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 122 E C 2.253 178.749 176.600 -0.172 0.000 0.992 122 E CA 1.184 57.536 56.400 -0.081 0.000 0.804 122 E CB -0.022 29.651 29.700 -0.046 0.000 0.741 122 E HN 0.482 nan 8.360 nan 0.000 0.458 123 Q N -0.486 119.150 119.800 -0.274 0.000 2.050 123 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 123 Q C 2.242 177.797 176.000 -0.742 0.000 0.980 123 Q CA 1.450 57.011 55.803 -0.403 0.000 0.840 123 Q CB -0.261 28.248 28.738 -0.383 0.000 0.898 123 Q HN 0.408 nan 8.270 nan 0.000 0.424 124 A N 0.931 123.134 122.820 -1.029 0.000 1.883 124 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 124 A C 2.079 179.488 177.584 -0.292 0.000 1.186 124 A CA 1.203 52.734 52.037 -0.844 0.000 0.624 124 A CB -0.718 17.982 19.000 -0.500 0.000 0.822 124 A HN 0.282 nan 8.150 nan 0.000 0.444 125 L N -0.880 120.221 121.223 -0.203 0.000 2.056 125 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 125 L C 2.610 179.439 176.870 -0.069 0.000 1.078 125 L CA 1.620 56.403 54.840 -0.095 0.000 0.749 125 L CB -0.605 41.412 42.059 -0.070 0.000 0.901 125 L HN 0.464 nan 8.230 nan 0.000 0.433 126 E N -0.594 119.555 120.200 -0.084 0.000 2.106 126 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 126 E C 2.056 178.652 176.600 -0.007 0.000 0.984 126 E CA 1.603 57.979 56.400 -0.040 0.000 0.806 126 E CB -0.043 29.634 29.700 -0.038 0.000 0.750 126 E HN 0.424 nan 8.360 nan 0.000 0.458 127 T N -0.924 113.630 114.554 -0.000 0.000 2.985 127 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 127 T C 1.291 176.035 174.700 0.073 0.000 1.076 127 T CA 0.987 63.138 62.100 0.086 0.000 1.135 127 T CB 0.075 69.090 68.868 0.245 0.000 0.890 127 T HN 0.452 nan 8.240 nan 0.000 0.480 128 G N 1.680 110.505 108.800 0.042 0.000 2.132 128 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.228 128 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.228 128 G C 0.308 175.243 174.900 0.058 0.000 1.000 128 G CA 0.039 45.162 45.100 0.037 0.000 0.693 128 G HN 0.890 nan 8.290 nan 0.000 0.515 129 V N -1.466 118.505 119.914 0.095 0.000 3.139 129 V HA 0.685 4.805 4.120 -0.000 0.000 0.307 129 V C 1.464 177.599 176.094 0.069 0.000 1.095 129 V CA 1.322 63.688 62.300 0.111 0.000 1.160 129 V CB 1.168 33.114 31.823 0.204 0.000 1.003 129 V HN 1.089 nan 8.190 nan 0.000 0.489 130 T N -0.630 113.959 114.554 0.059 0.000 3.001 130 T HA 0.330 4.679 4.350 -0.000 0.000 0.251 130 T C 0.274 175.001 174.700 0.045 0.000 1.040 130 T CA 0.190 62.315 62.100 0.041 0.000 0.985 130 T CB 0.114 69.000 68.868 0.030 0.000 1.011 130 T HN 0.656 nan 8.240 nan 0.000 0.509 131 V N 1.288 121.240 119.914 0.062 0.000 2.577 131 V HA 0.680 4.800 4.120 -0.000 0.000 0.303 131 V C -0.011 176.142 176.094 0.098 0.000 1.042 131 V CA -0.569 61.769 62.300 0.063 0.000 0.872 131 V CB 1.587 33.439 31.823 0.048 0.000 0.998 131 V HN 0.468 nan 8.190 nan 0.000 0.423 132 T N 2.545 117.156 114.554 0.095 0.000 2.551 132 T HA 0.969 5.319 4.350 -0.000 0.000 0.249 132 T C 0.003 174.758 174.700 0.092 0.000 0.851 132 T CA 0.256 62.434 62.100 0.131 0.000 1.149 132 T CB 1.741 70.693 68.868 0.140 0.000 1.456 132 T HN 1.375 nan 8.240 nan 0.000 0.514 133 G N -0.531 108.323 108.800 0.090 0.000 2.367 133 G HA2 0.409 4.369 3.960 -0.000 0.000 0.272 133 G HA3 0.409 4.369 3.960 -0.000 0.000 0.272 133 G C -0.954 173.979 174.900 0.055 0.000 1.271 133 G CA 0.041 45.180 45.100 0.064 0.000 0.893 133 G HN 1.587 nan 8.290 nan 0.000 0.485 134 C N -1.778 117.547 119.300 0.042 0.000 2.994 134 C HA 0.975 5.435 4.460 -0.000 0.000 0.304 134 C C -0.189 174.821 174.990 0.032 0.000 1.273 134 C CA -0.645 58.391 59.018 0.030 0.000 1.537 134 C CB 1.197 28.943 27.740 0.011 0.000 2.001 134 C HN 1.048 nan 8.230 nan 0.000 0.471 135 T N 1.612 116.190 114.554 0.041 0.000 2.928 135 T HA 0.585 4.935 4.350 -0.000 0.000 0.296 135 T C -0.681 174.029 174.700 0.017 0.000 1.000 135 T CA -0.297 61.832 62.100 0.048 0.000 0.989 135 T CB 1.546 70.466 68.868 0.087 0.000 1.005 135 T HN 0.738 nan 8.240 nan 0.000 0.442 136 V N 4.853 124.728 119.914 -0.065 0.000 2.427 136 V HA 0.643 4.763 4.120 -0.000 0.000 0.286 136 V C -0.314 175.712 176.094 -0.114 0.000 1.034 136 V CA -0.671 61.495 62.300 -0.224 0.000 0.893 136 V CB 0.903 32.539 31.823 -0.312 0.000 0.982 136 V HN 1.100 nan 8.190 nan 0.000 0.452 137 H N 2.042 120.983 119.070 -0.215 0.000 3.016 137 H HA 0.694 5.250 4.556 -0.000 0.000 0.362 137 H C -1.275 173.963 175.328 -0.150 0.000 1.233 137 H CA -1.044 54.900 56.048 -0.173 0.000 1.124 137 H CB 0.866 30.593 29.762 -0.059 0.000 1.850 137 H HN 0.302 nan 8.280 nan 0.000 0.549 138 F N 0.927 120.922 119.950 0.076 0.000 2.496 138 F HA 0.273 4.800 4.527 -0.000 0.000 0.344 138 F C 0.370 176.251 175.800 0.136 0.000 1.155 138 F CA -0.362 57.670 58.000 0.053 0.000 1.302 138 F CB 0.762 39.802 39.000 0.067 0.000 1.159 138 F HN 0.344 nan 8.300 nan 0.000 0.595 139 V N 3.101 123.203 119.914 0.313 0.000 2.498 139 V HA 0.650 4.770 4.120 -0.000 0.000 0.279 139 V C 0.321 176.553 176.094 0.229 0.000 1.048 139 V CA -0.429 62.024 62.300 0.254 0.000 0.967 139 V CB 0.644 32.581 31.823 0.188 0.000 0.988 139 V HN 0.928 nan 8.190 nan 0.000 0.473 140 A N 3.764 126.706 122.820 0.203 0.000 2.443 140 A HA 0.760 5.080 4.320 -0.000 0.000 0.278 140 A C 0.025 177.680 177.584 0.119 0.000 1.252 140 A CA -0.858 51.262 52.037 0.139 0.000 0.816 140 A CB 0.556 19.622 19.000 0.110 0.000 1.369 140 A HN 0.798 nan 8.150 nan 0.000 0.446 146 G N 0.466 109.287 108.800 0.035 0.000 2.525 146 G HA2 0.437 4.397 3.960 -0.000 0.000 0.685 146 G HA3 0.437 4.397 3.960 -0.000 0.000 0.685 146 G C -1.119 173.879 174.900 0.163 0.000 1.285 146 G CA -0.798 44.407 45.100 0.174 0.000 0.849 146 G HN 1.045 nan 8.290 nan 0.000 0.653 147 Q N 0.133 120.074 119.800 0.235 0.000 2.311 147 Q HA 0.318 4.658 4.340 -0.000 0.000 0.272 147 Q C 1.056 177.177 176.000 0.203 0.000 1.012 147 Q CA 0.151 56.084 55.803 0.216 0.000 0.891 147 Q CB 1.019 29.913 28.738 0.260 0.000 1.201 147 Q HN 0.536 nan 8.270 nan 0.000 0.391 148 I N 3.530 124.173 120.570 0.122 0.000 2.496 148 I HA -0.037 4.133 4.170 -0.000 0.000 0.285 148 I C 1.362 177.512 176.117 0.055 0.000 1.080 148 I CA 0.112 61.463 61.300 0.085 0.000 1.404 148 I CB 0.530 38.564 38.000 0.057 0.000 1.403 148 I HN 0.591 nan 8.210 nan 0.000 0.539 149 I N 5.960 126.509 120.570 -0.035 0.000 2.685 149 I HA 0.139 4.309 4.170 -0.000 0.000 0.251 149 I C 0.289 176.432 176.117 0.043 0.000 1.102 149 I CA 0.669 61.923 61.300 -0.077 0.000 1.442 149 I CB 0.240 38.058 38.000 -0.303 0.000 1.194 149 I HN 0.343 nan 8.210 nan 0.000 0.448 150 L N 0.129 121.362 121.223 0.017 0.000 2.424 150 L HA 0.497 4.837 4.340 -0.000 0.000 0.258 150 L C -1.273 175.620 176.870 0.038 0.000 0.995 150 L CA -0.602 54.275 54.840 0.061 0.000 0.821 150 L CB 2.442 44.536 42.059 0.059 0.000 1.383 150 L HN 0.093 nan 8.230 nan 0.000 0.410 151 Q N 1.265 121.094 119.800 0.049 0.000 2.379 151 Q HA 0.483 4.823 4.340 -0.000 0.000 0.278 151 Q C -1.581 174.442 176.000 0.039 0.000 1.068 151 Q CA -0.761 55.065 55.803 0.038 0.000 0.816 151 Q CB 3.626 32.386 28.738 0.036 0.000 1.387 151 Q HN 0.456 nan 8.270 nan 0.000 0.413 152 E N 0.901 121.122 120.200 0.036 0.000 2.260 152 E HA 0.574 4.924 4.350 -0.000 0.000 0.266 152 E C -1.508 175.113 176.600 0.035 0.000 0.887 152 E CA -0.520 55.901 56.400 0.036 0.000 0.777 152 E CB 1.586 31.308 29.700 0.037 0.000 1.205 152 E HN 0.720 nan 8.360 nan 0.000 0.414 153 A N 3.086 125.925 122.820 0.032 0.000 2.388 153 A HA 0.490 4.810 4.320 -0.000 0.000 0.257 153 A C -0.562 177.042 177.584 0.033 0.000 1.095 153 A CA -0.291 51.767 52.037 0.034 0.000 0.791 153 A CB 0.788 19.805 19.000 0.029 0.000 1.029 153 A HN 0.357 nan 8.150 nan 0.000 0.489 154 V N 4.912 124.848 119.914 0.038 0.000 2.577 154 V HA 0.427 4.547 4.120 -0.000 0.000 0.303 154 V C -2.309 173.805 176.094 0.033 0.000 1.042 154 V CA -1.392 60.927 62.300 0.032 0.000 0.872 154 V CB 2.096 33.940 31.823 0.034 0.000 0.998 154 V HN 0.895 nan 8.190 nan 0.000 0.423 155 P HA 0.233 nan 4.420 nan 0.000 0.275 155 P C -0.754 176.558 177.300 0.019 0.000 1.228 155 P CA -0.060 63.053 63.100 0.022 0.000 0.786 155 P CB 1.456 33.165 31.700 0.015 0.000 0.927 156 V N 3.923 123.850 119.914 0.021 0.000 2.407 156 V HA 0.239 4.359 4.120 -0.000 0.000 0.278 156 V C 0.765 176.863 176.094 0.007 0.000 1.037 156 V CA -0.360 61.948 62.300 0.013 0.000 0.900 156 V CB 0.844 32.677 31.823 0.017 0.000 0.983 156 V HN 0.465 nan 8.190 nan 0.000 0.459 157 K N 3.913 124.312 120.400 -0.001 0.000 2.123 157 K HA 0.561 4.881 4.320 -0.000 0.000 0.259 157 K C -0.137 176.460 176.600 -0.005 0.000 0.960 157 K CA -0.892 55.394 56.287 -0.003 0.000 0.872 157 K CB 1.645 34.142 32.500 -0.006 0.000 1.079 157 K HN 0.516 nan 8.250 nan 0.000 0.440 158 R N 0.284 120.783 120.500 -0.003 0.000 2.537 158 R HA -0.034 4.306 4.340 -0.000 0.000 0.281 158 R C 0.979 177.274 176.300 -0.008 0.000 0.988 158 R CA 1.447 57.545 56.100 -0.004 0.000 1.077 158 R CB -0.054 30.245 30.300 -0.002 0.000 0.932 158 R HN 1.036 nan 8.270 nan 0.000 0.409 159 G N 2.092 110.886 108.800 -0.009 0.000 2.176 159 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 159 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 159 G C -0.125 174.765 174.900 -0.017 0.000 0.979 159 G CA -0.005 45.088 45.100 -0.012 0.000 0.641 159 G HN 0.626 nan 8.290 nan 0.000 0.530 160 D N 1.637 122.026 120.400 -0.019 0.000 2.478 160 D HA 0.447 5.087 4.640 -0.000 0.000 0.234 160 D C 1.332 177.613 176.300 -0.031 0.000 1.154 160 D CA 1.459 55.443 54.000 -0.027 0.000 0.874 160 D CB 0.954 41.737 40.800 -0.028 0.000 1.198 160 D HN 0.580 nan 8.370 nan 0.000 0.455 161 T N -2.195 112.335 114.554 -0.040 0.000 2.938 161 T HA 0.334 4.684 4.350 -0.000 0.000 0.285 161 T C 1.435 176.100 174.700 -0.059 0.000 1.028 161 T CA -0.886 61.188 62.100 -0.043 0.000 1.005 161 T CB 0.832 69.676 68.868 -0.040 0.000 1.157 161 T HN 0.014 nan 8.240 nan 0.000 0.550 162 V N 1.165 121.045 119.914 -0.057 0.000 2.332 162 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 162 V C 3.087 179.102 176.094 -0.132 0.000 1.055 162 V CA 2.518 64.774 62.300 -0.075 0.000 1.038 162 V CB -1.617 30.179 31.823 -0.044 0.000 0.651 162 V HN 1.056 nan 8.190 nan 0.000 0.450 163 A N 0.736 123.496 122.820 -0.100 0.000 1.877 163 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 163 A C 2.531 180.041 177.584 -0.124 0.000 1.186 163 A CA 2.639 54.610 52.037 -0.110 0.000 0.620 163 A CB -1.074 17.884 19.000 -0.070 0.000 0.822 163 A HN 0.637 nan 8.150 nan 0.000 0.443 164 T N -1.814 112.684 114.554 -0.095 0.000 2.777 164 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 164 T C 1.781 176.418 174.700 -0.105 0.000 1.040 164 T CA 1.464 63.514 62.100 -0.084 0.000 1.141 164 T CB -0.486 68.349 68.868 -0.056 0.000 0.868 164 T HN 0.211 nan 8.240 nan 0.000 0.444 165 L N 1.489 122.640 121.223 -0.120 0.000 2.056 165 L HA 0.124 4.464 4.340 -0.000 0.000 0.207 165 L C 2.773 179.496 176.870 -0.244 0.000 1.078 165 L CA 1.915 56.681 54.840 -0.122 0.000 0.749 165 L CB -1.171 40.842 42.059 -0.077 0.000 0.901 165 L HN 0.377 nan 8.230 nan 0.000 0.433 166 S N -0.685 114.743 115.700 -0.454 0.000 2.370 166 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 166 S C 1.870 176.269 174.600 -0.336 0.000 1.033 166 S CA 1.690 59.442 58.200 -0.748 0.000 1.011 166 S CB -0.305 62.481 63.200 -0.690 0.000 0.852 166 S HN 0.655 nan 8.310 nan 0.000 0.457 167 E N 0.342 120.413 120.200 -0.214 0.000 2.110 167 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 167 E C 2.400 178.927 176.600 -0.120 0.000 0.988 167 E CA 0.912 57.227 56.400 -0.141 0.000 0.804 167 E CB -0.169 29.472 29.700 -0.097 0.000 0.745 167 E HN 0.442 nan 8.360 nan 0.000 0.458 168 R N 0.717 121.155 120.500 -0.102 0.000 2.075 168 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 168 R C 2.205 178.471 176.300 -0.056 0.000 1.126 168 R CA 0.927 56.988 56.100 -0.065 0.000 0.963 168 R CB -0.007 30.267 30.300 -0.043 0.000 0.858 168 R HN 0.032 nan 8.270 nan 0.000 0.435 169 V N 1.275 121.159 119.914 -0.050 0.000 2.427 169 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 169 V C 2.233 178.301 176.094 -0.044 0.000 1.051 169 V CA 1.751 64.055 62.300 0.005 0.000 1.048 169 V CB -0.410 31.496 31.823 0.138 0.000 0.666 169 V HN 0.259 nan 8.190 nan 0.000 0.456 170 K N 0.539 120.871 120.400 -0.114 0.000 2.097 170 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 170 K C 1.896 178.252 176.600 -0.407 0.000 1.049 170 K CA 1.564 57.705 56.287 -0.243 0.000 0.933 170 K CB -0.537 31.803 32.500 -0.266 0.000 0.717 170 K HN 0.403 nan 8.250 nan 0.000 0.442 171 L N -0.261 120.812 121.223 -0.251 0.000 2.083 171 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 171 L C 2.398 179.241 176.870 -0.044 0.000 1.083 171 L CA 1.290 56.041 54.840 -0.148 0.000 0.752 171 L CB -0.614 41.413 42.059 -0.053 0.000 0.899 171 L HN 0.277 nan 8.230 nan 0.000 0.433 172 A N -0.201 122.600 122.820 -0.032 0.000 1.898 172 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 172 A C 2.152 179.762 177.584 0.043 0.000 1.181 172 A CA 1.376 53.423 52.037 0.016 0.000 0.620 172 A CB -0.358 18.653 19.000 0.017 0.000 0.819 172 A HN 0.423 nan 8.150 nan 0.000 0.442 173 E N -0.881 119.331 120.200 0.020 0.000 2.077 173 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 173 E C 1.882 178.619 176.600 0.228 0.000 0.989 173 E CA 1.288 57.743 56.400 0.091 0.000 0.800 173 E CB -0.332 29.412 29.700 0.074 0.000 0.746 173 E HN 0.680 nan 8.360 nan 0.000 0.452 174 H N 0.536 119.662 119.070 0.093 0.000 2.457 174 H HA -0.085 4.471 4.556 -0.000 0.000 0.297 174 H C 1.944 177.318 175.328 0.077 0.000 1.092 174 H CA 1.176 57.272 56.048 0.081 0.000 1.309 174 H CB -0.048 29.744 29.762 0.050 0.000 1.382 174 H HN 0.109 nan 8.280 nan 0.000 0.535 175 K N 0.742 121.258 120.400 0.192 0.000 2.078 175 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 175 K C 2.124 178.799 176.600 0.125 0.000 1.043 175 K CA 0.997 57.361 56.287 0.129 0.000 0.960 175 K CB 0.067 32.624 32.500 0.094 0.000 0.761 175 K HN 0.351 nan 8.250 nan 0.000 0.448 176 I N -1.718 118.926 120.570 0.123 0.000 2.617 176 I HA -0.043 4.127 4.170 -0.000 0.000 0.256 176 I C 1.967 178.178 176.117 0.156 0.000 1.167 176 I CA 0.520 61.884 61.300 0.106 0.000 1.469 176 I CB -0.273 37.763 38.000 0.059 0.000 1.098 176 I HN -0.032 nan 8.210 nan 0.000 0.436 177 F N 3.134 123.103 119.950 0.033 0.000 2.075 177 F HA 0.079 4.606 4.527 -0.000 0.000 0.297 177 F C -0.442 175.354 175.800 -0.006 0.000 1.113 177 F CA 0.953 58.958 58.000 0.009 0.000 1.218 177 F CB -1.931 37.085 39.000 0.026 0.000 0.984 177 F HN 0.076 nan 8.300 nan 0.000 0.472 178 P HA -0.117 nan 4.420 nan 0.000 0.217 178 P C 1.578 178.923 177.300 0.075 0.000 1.150 178 P CA 2.295 65.436 63.100 0.068 0.000 0.832 178 P CB -0.329 31.390 31.700 0.032 0.000 0.787 179 A N 0.139 123.015 122.820 0.092 0.000 1.902 179 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 179 A C 2.335 179.953 177.584 0.056 0.000 1.181 179 A CA 2.208 54.288 52.037 0.073 0.000 0.623 179 A CB -1.592 17.458 19.000 0.082 0.000 0.818 179 A HN 0.206 nan 8.150 nan 0.000 0.443 180 A N -0.636 122.224 122.820 0.067 0.000 1.898 180 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 180 A C 2.108 179.692 177.584 -0.000 0.000 1.181 180 A CA 1.599 53.639 52.037 0.006 0.000 0.620 180 A CB -0.596 18.393 19.000 -0.018 0.000 0.819 180 A HN 0.683 nan 8.150 nan 0.000 0.442 181 L N -0.200 121.063 121.223 0.067 0.000 2.012 181 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 181 L C 2.482 179.355 176.870 0.004 0.000 1.073 181 L CA 2.822 57.682 54.840 0.034 0.000 0.748 181 L CB -0.790 41.273 42.059 0.007 0.000 0.891 181 L HN 0.501 nan 8.230 nan 0.000 0.431 182 Q N -0.472 119.331 119.800 0.006 0.000 2.084 182 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 182 Q C 2.123 178.112 176.000 -0.018 0.000 0.978 182 Q CA 2.068 57.871 55.803 -0.000 0.000 0.844 182 Q CB -0.520 28.225 28.738 0.012 0.000 0.898 182 Q HN 0.631 nan 8.270 nan 0.000 0.426 183 L N -0.860 120.337 121.223 -0.043 0.000 2.012 183 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 183 L C 2.279 179.080 176.870 -0.114 0.000 1.073 183 L CA 1.153 55.924 54.840 -0.115 0.000 0.748 183 L CB -0.490 41.436 42.059 -0.222 0.000 0.891 183 L HN 0.146 nan 8.230 nan 0.000 0.431 184 V N -0.336 119.535 119.914 -0.071 0.000 2.379 184 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 184 V C 2.685 178.790 176.094 0.018 0.000 1.044 184 V CA 1.594 63.895 62.300 0.001 0.000 1.036 184 V CB -0.784 31.080 31.823 0.068 0.000 0.664 184 V HN 0.454 nan 8.190 nan 0.000 0.453 185 A N 0.909 123.736 122.820 0.011 0.000 1.933 185 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 185 A C 2.494 180.079 177.584 0.002 0.000 1.175 185 A CA 2.219 54.264 52.037 0.013 0.000 0.628 185 A CB -0.687 18.317 19.000 0.007 0.000 0.814 185 A HN 0.683 nan 8.150 nan 0.000 0.444 186 S N -1.997 113.699 115.700 -0.008 0.000 2.489 186 S HA 0.316 4.786 4.470 -0.000 0.000 0.228 186 S C 1.557 176.150 174.600 -0.012 0.000 0.995 186 S CA 1.235 59.431 58.200 -0.007 0.000 0.934 186 S CB -0.361 62.836 63.200 -0.005 0.000 0.771 186 S HN 1.959 nan 8.310 nan 0.000 0.522 187 G N 0.107 108.895 108.800 -0.020 0.000 2.176 187 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 187 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 187 G C 0.762 175.636 174.900 -0.043 0.000 0.979 187 G CA 0.567 45.653 45.100 -0.023 0.000 0.641 187 G HN 0.500 nan 8.290 nan 0.000 0.530 188 T N -0.493 114.020 114.554 -0.068 0.000 2.867 188 T HA 0.200 4.550 4.350 -0.000 0.000 0.268 188 T C 1.040 175.596 174.700 -0.240 0.000 1.057 188 T CA 1.551 63.598 62.100 -0.089 0.000 1.136 188 T CB 0.210 69.035 68.868 -0.071 0.000 0.874 188 T HN 0.388 nan 8.240 nan 0.000 0.466 189 V N 1.914 121.637 119.914 -0.319 0.000 2.444 189 V HA 0.443 4.563 4.120 -0.000 0.000 0.294 189 V C -0.628 175.395 176.094 -0.118 0.000 1.022 189 V CA -0.761 61.282 62.300 -0.427 0.000 0.850 189 V CB 1.780 33.215 31.823 -0.648 0.000 0.992 189 V HN 0.289 nan 8.190 nan 0.000 0.426 190 Q N 2.909 122.673 119.800 -0.060 0.000 2.495 190 Q HA 0.592 4.932 4.340 -0.000 0.000 0.287 190 Q C -1.515 174.482 176.000 -0.005 0.000 1.078 190 Q CA -1.135 54.667 55.803 -0.002 0.000 0.793 190 Q CB 3.128 31.847 28.738 -0.031 0.000 1.459 190 Q HN 0.528 nan 8.270 nan 0.000 0.422 191 L N 1.240 122.382 121.223 -0.134 0.000 2.265 191 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 191 L C 0.135 176.944 176.870 -0.102 0.000 1.058 191 L CA 0.393 55.129 54.840 -0.173 0.000 0.809 191 L CB 0.831 42.614 42.059 -0.460 0.000 1.179 191 L HN 0.731 nan 8.230 nan 0.000 0.429 192 G N 3.118 111.894 108.800 -0.040 0.000 2.606 192 G HA2 0.164 4.124 3.960 -0.000 0.000 0.252 192 G HA3 0.164 4.124 3.960 -0.000 0.000 0.252 192 G C 0.595 175.471 174.900 -0.040 0.000 1.206 192 G CA 0.231 45.316 45.100 -0.025 0.000 0.861 192 G HN 0.897 nan 8.290 nan 0.000 0.561 193 E N -0.284 119.897 120.200 -0.032 0.000 2.265 193 E HA -0.193 4.156 4.350 -0.000 0.000 0.196 193 E C 1.462 178.047 176.600 -0.025 0.000 0.996 193 E CA 1.278 57.657 56.400 -0.035 0.000 0.832 193 E CB -0.139 29.544 29.700 -0.029 0.000 0.756 193 E HN 0.499 nan 8.360 nan 0.000 0.491 194 N N 0.684 119.376 118.700 -0.013 0.000 2.461 194 N HA 0.022 4.762 4.740 -0.000 0.000 0.188 194 N C 1.247 176.755 175.510 -0.003 0.000 1.134 194 N CA 0.798 53.845 53.050 -0.004 0.000 0.878 194 N CB 0.379 38.870 38.487 0.006 0.000 0.972 194 N HN 0.357 nan 8.380 nan 0.000 0.456 195 G N -0.349 108.443 108.800 -0.013 0.000 2.162 195 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 195 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 195 G C -0.257 174.653 174.900 0.017 0.000 0.976 195 G CA 0.416 45.509 45.100 -0.011 0.000 0.655 195 G HN 0.425 nan 8.290 nan 0.000 0.533 196 K N 0.126 120.543 120.400 0.030 0.000 2.166 196 K HA 0.620 4.940 4.320 -0.000 0.000 0.245 196 K C 0.761 177.412 176.600 0.085 0.000 0.967 196 K CA -1.327 54.998 56.287 0.064 0.000 0.863 196 K CB 1.209 33.748 32.500 0.064 0.000 1.107 196 K HN 0.045 nan 8.250 nan 0.000 0.436 197 I N 1.103 121.754 120.570 0.135 0.000 2.775 197 I HA -0.108 4.062 4.170 -0.000 0.000 0.290 197 I C 0.615 176.822 176.117 0.151 0.000 1.203 197 I CA -0.187 61.210 61.300 0.162 0.000 1.433 197 I CB -0.098 38.026 38.000 0.208 0.000 1.354 197 I HN 0.463 nan 8.210 nan 0.000 0.579 198 C N 8.130 127.490 119.300 0.100 0.000 2.340 198 C HA 0.513 4.973 4.460 -0.000 0.000 0.323 198 C C -0.674 174.372 174.990 0.093 0.000 1.260 198 C CA -0.698 58.391 59.018 0.120 0.000 1.464 198 C CB 0.071 27.851 27.740 0.067 0.000 2.156 198 C HN 0.728 nan 8.230 nan 0.000 0.476 199 W N 5.582 126.911 121.300 0.048 0.000 2.342 199 W HA 0.548 5.208 4.660 -0.000 0.000 0.310 199 W C -0.184 176.355 176.519 0.034 0.000 1.128 199 W CA -0.328 57.042 57.345 0.043 0.000 1.322 199 W CB 1.301 30.782 29.460 0.035 0.000 1.251 199 W HN 0.504 nan 8.180 nan 0.000 0.439 200 V N 4.270 124.280 119.914 0.160 0.000 2.472 200 V HA 0.273 4.393 4.120 -0.000 0.000 0.290 200 V C 0.153 176.310 176.094 0.105 0.000 1.037 200 V CA -1.530 60.832 62.300 0.105 0.000 0.908 200 V CB 1.478 33.326 31.823 0.042 0.000 0.985 200 V HN 0.310 nan 8.190 nan 0.000 0.454 201 K N 3.938 124.392 120.400 0.089 0.000 2.267 201 K HA 0.316 4.636 4.320 -0.000 0.000 0.282 201 K C -0.073 176.550 176.600 0.038 0.000 1.078 201 K CA -0.308 56.020 56.287 0.068 0.000 0.903 201 K CB 0.557 33.105 32.500 0.080 0.000 1.111 201 K HN 0.742 nan 8.250 nan 0.000 0.475 202 E N 2.787 122.983 120.200 -0.006 0.000 2.338 202 E HA -0.059 4.291 4.350 -0.000 0.000 0.272 202 E C 0.371 176.955 176.600 -0.028 0.000 1.029 202 E CA -0.212 56.179 56.400 -0.015 0.000 0.872 202 E CB 1.369 31.056 29.700 -0.022 0.000 1.015 202 E HN 0.578 nan 8.360 nan 0.000 0.417 203 E N 1.847 122.077 120.200 0.049 0.000 2.077 203 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 203 E C 0.160 176.854 176.600 0.157 0.000 0.989 203 E CA 1.164 57.632 56.400 0.113 0.000 0.800 203 E CB -0.063 29.699 29.700 0.104 0.000 0.746 203 E HN 0.460 nan 8.360 nan 0.000 0.452 204 H N 0.584 119.658 119.070 0.007 0.000 2.848 204 H HA 0.118 4.674 4.556 -0.000 0.000 0.317 204 H C -0.295 174.990 175.328 -0.072 0.000 1.046 204 H CA 0.175 56.235 56.048 0.019 0.000 1.470 204 H CB 0.115 29.877 29.762 0.001 0.000 1.483 204 H HN 0.160 nan 8.280 nan 0.000 0.548 205 H N 0.000 118.750 119.070 -0.533 0.000 2.539 205 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 205 H CA 0.000 55.827 56.048 -0.368 0.000 1.023 205 H CB 0.000 29.657 29.762 -0.176 0.000 1.292 205 H HN 0.000 nan 8.280 nan 0.000 0.496