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 1vdd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYPPSLVSL IRELSRLPGI GPKSAQRLAF HLFEQPREDI ERLASALLEA DATA SEQUENCE KRDLHVCPIC FNITDAEKCD VCADPSRDQR TICVVEEPGD VIALERSGEY DATA SEQUENCE RGLYHVLHGV LSPMNGVGPD KLHIKPLLPR VGQGMEVILA TGTTVEGDAT DATA SEQUENCE ALYLQRLLEP LGAAISRIAY GVPVGGSLEY TDEVTLGRAL TGRQTVSKP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.056 176.300 -0.406 0.000 1.140 1 M CA 0.000 55.129 55.300 -0.284 0.000 0.988 1 M CB 0.000 32.402 32.600 -0.330 0.000 1.302 2 K N -0.123 119.891 120.400 -0.644 0.000 2.565 2 K HA 0.595 4.918 4.320 0.006 0.000 0.251 2 K C -1.113 175.132 176.600 -0.592 0.000 0.956 2 K CA -0.318 55.684 56.287 -0.475 0.000 0.809 2 K CB 2.563 34.931 32.500 -0.221 0.000 1.267 2 K HN 0.619 nan 8.250 nan 0.000 0.438 3 Y N 0.575 120.888 120.300 0.022 0.000 2.972 3 Y HA 0.163 4.717 4.550 0.006 0.000 0.229 3 Y C -1.480 174.432 175.900 0.020 0.000 0.980 3 Y CA -0.407 57.705 58.100 0.019 0.000 1.475 3 Y CB -0.553 37.919 38.460 0.020 0.000 1.459 3 Y HN 0.415 nan 8.280 nan 0.000 0.460 4 P HA -0.050 nan 4.420 nan 0.000 0.253 4 P C -2.241 175.104 177.300 0.075 0.000 1.170 4 P CA -0.322 62.851 63.100 0.123 0.000 0.806 4 P CB 0.642 32.414 31.700 0.120 0.000 0.775 5 P HA -0.224 nan 4.420 nan 0.000 0.218 5 P C 1.483 178.797 177.300 0.023 0.000 1.146 5 P CA 1.521 64.642 63.100 0.036 0.000 0.820 5 P CB -0.150 31.572 31.700 0.036 0.000 0.778 6 S N -0.459 115.261 115.700 0.034 0.000 2.383 6 S HA -0.135 4.339 4.470 0.006 0.000 0.227 6 S C 2.008 176.616 174.600 0.012 0.000 1.026 6 S CA 0.940 59.157 58.200 0.028 0.000 0.981 6 S CB -1.549 61.678 63.200 0.046 0.000 0.818 6 S HN 0.056 nan 8.310 nan 0.000 0.472 7 L N 1.848 123.077 121.223 0.011 0.000 2.072 7 L HA 0.191 4.534 4.340 0.006 0.000 0.205 7 L C 2.438 179.265 176.870 -0.071 0.000 1.079 7 L CA 1.307 56.122 54.840 -0.041 0.000 0.752 7 L CB -0.867 41.170 42.059 -0.037 0.000 0.906 7 L HN 0.226 nan 8.230 nan 0.000 0.436 8 V N -0.920 118.967 119.914 -0.045 0.000 2.490 8 V HA -0.239 3.885 4.120 0.006 0.000 0.250 8 V C 2.771 178.839 176.094 -0.043 0.000 1.061 8 V CA 1.740 64.009 62.300 -0.053 0.000 1.064 8 V CB -0.532 31.270 31.823 -0.036 0.000 0.670 8 V HN 0.641 nan 8.190 nan 0.000 0.461 9 S N -0.957 114.727 115.700 -0.027 0.000 2.406 9 S HA -0.054 4.419 4.470 0.006 0.000 0.228 9 S C 1.939 176.523 174.600 -0.027 0.000 1.020 9 S CA 1.112 59.300 58.200 -0.020 0.000 0.965 9 S CB -0.138 63.058 63.200 -0.006 0.000 0.798 9 S HN 0.518 nan 8.310 nan 0.000 0.488 10 L N 1.060 122.262 121.223 -0.036 0.000 2.072 10 L HA -0.024 4.319 4.340 0.006 0.000 0.205 10 L C 2.098 178.934 176.870 -0.057 0.000 1.079 10 L CA 0.929 55.745 54.840 -0.040 0.000 0.752 10 L CB -0.347 41.686 42.059 -0.044 0.000 0.906 10 L HN 0.341 nan 8.230 nan 0.000 0.436 11 I N -0.189 120.331 120.570 -0.084 0.000 2.208 11 I HA -0.334 3.840 4.170 0.006 0.000 0.245 11 I C 2.626 178.707 176.117 -0.059 0.000 1.097 11 I CA 1.388 62.634 61.300 -0.091 0.000 1.363 11 I CB -1.408 36.525 38.000 -0.113 0.000 1.051 11 I HN 0.379 nan 8.210 nan 0.000 0.413 12 R N 0.957 121.428 120.500 -0.048 0.000 2.096 12 R HA -0.183 4.160 4.340 0.006 0.000 0.229 12 R C 2.251 178.534 176.300 -0.027 0.000 1.134 12 R CA 1.649 57.728 56.100 -0.034 0.000 0.917 12 R CB -0.051 30.233 30.300 -0.028 0.000 0.832 12 R HN 0.237 nan 8.270 nan 0.000 0.430 13 E N 0.865 121.052 120.200 -0.023 0.000 2.097 13 E HA -0.230 4.123 4.350 0.006 0.000 0.196 13 E C 2.131 178.721 176.600 -0.017 0.000 1.000 13 E CA 1.257 57.648 56.400 -0.016 0.000 0.804 13 E CB -0.381 29.312 29.700 -0.012 0.000 0.740 13 E HN 0.435 nan 8.360 nan 0.000 0.454 14 L N 1.141 122.351 121.223 -0.022 0.000 2.027 14 L HA -0.157 4.186 4.340 0.006 0.000 0.206 14 L C 2.526 179.383 176.870 -0.022 0.000 1.074 14 L CA 1.509 56.337 54.840 -0.020 0.000 0.745 14 L CB -0.567 41.476 42.059 -0.026 0.000 0.898 14 L HN 0.141 nan 8.230 nan 0.000 0.433 15 S N -0.299 115.384 115.700 -0.028 0.000 2.500 15 S HA -0.232 4.241 4.470 0.006 0.000 0.239 15 S C 1.944 176.532 174.600 -0.020 0.000 0.989 15 S CA 0.913 59.098 58.200 -0.026 0.000 0.951 15 S CB -0.495 62.687 63.200 -0.031 0.000 0.759 15 S HN 0.399 nan 8.310 nan 0.000 0.523 16 R N 0.246 120.736 120.500 -0.017 0.000 2.299 16 R HA 0.304 4.647 4.340 0.006 0.000 0.197 16 R C 0.072 176.365 176.300 -0.011 0.000 0.971 16 R CA 0.005 56.098 56.100 -0.013 0.000 1.030 16 R CB -0.166 30.128 30.300 -0.011 0.000 0.932 16 R HN 0.424 nan 8.270 nan 0.000 0.477 17 L N 2.801 124.017 121.223 -0.012 0.000 2.375 17 L HA 0.378 4.722 4.340 0.006 0.000 0.271 17 L C -1.854 175.009 176.870 -0.012 0.000 1.107 17 L CA -2.377 52.456 54.840 -0.010 0.000 0.806 17 L CB 0.864 42.917 42.059 -0.010 0.000 1.146 17 L HN 0.054 nan 8.230 nan 0.000 0.447 18 P HA 0.070 nan 4.420 nan 0.000 0.271 18 P C 0.476 177.768 177.300 -0.014 0.000 1.216 18 P CA 0.171 63.264 63.100 -0.012 0.000 0.776 18 P CB 1.052 32.745 31.700 -0.012 0.000 0.881 19 G N 2.148 110.939 108.800 -0.015 0.000 2.198 19 G HA2 -0.224 3.740 3.960 0.006 0.000 0.260 19 G HA3 -0.224 3.740 3.960 0.006 0.000 0.260 19 G C -0.022 174.868 174.900 -0.017 0.000 1.025 19 G CA -0.032 45.059 45.100 -0.016 0.000 0.769 19 G HN 0.571 nan 8.290 nan 0.000 0.507 20 I N 0.574 121.133 120.570 -0.017 0.000 2.588 20 I HA 0.409 4.582 4.170 0.006 0.000 0.278 20 I C 0.788 176.893 176.117 -0.019 0.000 1.144 20 I CA -0.399 60.890 61.300 -0.019 0.000 1.074 20 I CB 1.291 39.280 38.000 -0.019 0.000 1.235 20 I HN 0.210 nan 8.210 nan 0.000 0.472 21 G N 4.929 113.718 108.800 -0.019 0.000 2.528 21 G HA2 0.391 4.354 3.960 0.006 0.000 0.289 21 G HA3 0.391 4.354 3.960 0.006 0.000 0.289 21 G C -1.930 172.956 174.900 -0.023 0.000 1.192 21 G CA -1.166 43.922 45.100 -0.020 0.000 0.921 21 G HN 0.284 nan 8.290 nan 0.000 0.512 22 P HA -0.249 nan 4.420 nan 0.000 0.218 22 P C 1.842 179.123 177.300 -0.032 0.000 1.165 22 P CA 1.979 65.060 63.100 -0.032 0.000 0.922 22 P CB 0.171 31.853 31.700 -0.029 0.000 0.794 23 K N -0.935 119.452 120.400 -0.021 0.000 2.063 23 K HA -0.147 4.177 4.320 0.006 0.000 0.208 23 K C 2.349 178.942 176.600 -0.011 0.000 1.048 23 K CA 1.860 58.141 56.287 -0.011 0.000 0.928 23 K CB -0.638 31.859 32.500 -0.005 0.000 0.713 23 K HN -0.022 nan 8.250 nan 0.000 0.442 24 S N -0.627 115.064 115.700 -0.015 0.000 2.428 24 S HA -0.002 4.472 4.470 0.006 0.000 0.230 24 S C 1.773 176.358 174.600 -0.024 0.000 1.014 24 S CA 0.877 59.068 58.200 -0.015 0.000 0.957 24 S CB -0.145 63.045 63.200 -0.017 0.000 0.784 24 S HN 0.455 nan 8.310 nan 0.000 0.499 25 A N 1.005 123.803 122.820 -0.037 0.000 1.873 25 A HA -0.109 4.214 4.320 0.006 0.000 0.215 25 A C 2.146 179.676 177.584 -0.090 0.000 1.186 25 A CA 1.596 53.601 52.037 -0.053 0.000 0.616 25 A CB -0.873 18.093 19.000 -0.057 0.000 0.823 25 A HN 0.671 nan 8.150 nan 0.000 0.442 26 Q N -0.519 119.217 119.800 -0.107 0.000 2.050 26 Q HA -0.215 4.128 4.340 0.006 0.000 0.202 26 Q C 2.353 178.277 176.000 -0.126 0.000 0.980 26 Q CA 1.656 57.339 55.803 -0.200 0.000 0.840 26 Q CB -0.199 28.465 28.738 -0.124 0.000 0.898 26 Q HN 0.640 nan 8.270 nan 0.000 0.424 27 R N -0.061 120.441 120.500 0.003 0.000 2.117 27 R HA -0.186 4.158 4.340 0.006 0.000 0.243 27 R C 2.371 178.720 176.300 0.082 0.000 1.143 27 R CA 1.484 57.631 56.100 0.079 0.000 0.968 27 R CB -0.224 30.102 30.300 0.044 0.000 0.863 27 R HN 0.318 nan 8.270 nan 0.000 0.444 28 L N -0.395 120.841 121.223 0.023 0.000 2.109 28 L HA -0.022 4.322 4.340 0.006 0.000 0.207 28 L C 2.275 179.191 176.870 0.078 0.000 1.086 28 L CA 1.407 56.280 54.840 0.056 0.000 0.760 28 L CB -0.196 41.872 42.059 0.015 0.000 0.910 28 L HN 0.195 nan 8.230 nan 0.000 0.437 29 A N -0.837 121.945 122.820 -0.063 0.000 1.930 29 A HA -0.179 4.144 4.320 0.006 0.000 0.217 29 A C 2.047 179.620 177.584 -0.018 0.000 1.175 29 A CA 1.396 53.362 52.037 -0.120 0.000 0.627 29 A CB -0.963 17.839 19.000 -0.330 0.000 0.815 29 A HN 0.466 nan 8.150 nan 0.000 0.443 30 F N -1.437 118.558 119.950 0.076 0.000 2.699 30 F HA -0.056 4.474 4.527 0.006 0.000 0.298 30 F C 2.119 178.007 175.800 0.146 0.000 1.154 30 F CA 0.924 58.957 58.000 0.055 0.000 1.457 30 F CB -0.031 38.956 39.000 -0.021 0.000 1.106 30 F HN 0.564 nan 8.300 nan 0.000 0.585 31 H N -0.167 119.043 119.070 0.233 0.000 2.486 31 H HA 0.089 4.649 4.556 0.006 0.000 0.287 31 H C 1.903 177.327 175.328 0.160 0.000 1.010 31 H CA 1.045 57.195 56.048 0.171 0.000 1.324 31 H CB -0.113 29.711 29.762 0.104 0.000 1.446 31 H HN 0.178 nan 8.280 nan 0.000 0.537 32 L N -0.415 120.822 121.223 0.023 0.000 2.201 32 L HA -0.067 4.277 4.340 0.006 0.000 0.212 32 L C 1.927 178.805 176.870 0.013 0.000 1.105 32 L CA 0.901 55.717 54.840 -0.040 0.000 0.775 32 L CB -0.391 41.708 42.059 0.066 0.000 0.913 32 L HN 0.303 nan 8.230 nan 0.000 0.440 33 F N 0.947 120.887 119.950 -0.016 0.000 2.146 33 F HA -0.192 4.339 4.527 0.006 0.000 0.298 33 F C 2.351 178.141 175.800 -0.017 0.000 1.096 33 F CA 1.512 59.529 58.000 0.027 0.000 1.275 33 F CB 0.062 39.146 39.000 0.140 0.000 1.008 33 F HN -0.001 nan 8.300 nan 0.000 0.480 34 E N -0.220 120.072 120.200 0.154 0.000 2.478 34 E HA -0.091 4.263 4.350 0.006 0.000 0.198 34 E C 0.343 176.882 176.600 -0.103 0.000 1.046 34 E CA 0.003 56.425 56.400 0.036 0.000 0.870 34 E CB 0.087 29.837 29.700 0.084 0.000 0.818 34 E HN 0.373 nan 8.360 nan 0.000 0.527 35 Q N 1.007 120.707 119.800 -0.166 0.000 2.260 35 Q HA 0.227 4.570 4.340 0.006 0.000 0.242 35 Q C -2.166 173.760 176.000 -0.124 0.000 0.932 35 Q CA -2.120 53.590 55.803 -0.155 0.000 0.891 35 Q CB 0.434 29.059 28.738 -0.188 0.000 1.222 35 Q HN 0.074 nan 8.270 nan 0.000 0.453 36 P HA 0.106 nan 4.420 nan 0.000 0.276 36 P C 0.379 177.640 177.300 -0.066 0.000 1.235 36 P CA -0.122 62.932 63.100 -0.075 0.000 0.772 36 P CB 0.836 32.505 31.700 -0.051 0.000 0.871 37 R N 2.905 123.364 120.500 -0.069 0.000 2.198 37 R HA -0.265 4.079 4.340 0.006 0.000 0.258 37 R C 1.071 177.349 176.300 -0.036 0.000 1.173 37 R CA 2.128 58.195 56.100 -0.054 0.000 0.991 37 R CB -0.280 29.989 30.300 -0.051 0.000 0.879 37 R HN 0.354 nan 8.270 nan 0.000 0.460 38 E N 0.559 120.740 120.200 -0.031 0.000 2.110 38 E HA -0.154 4.199 4.350 0.006 0.000 0.193 38 E C 1.504 178.094 176.600 -0.016 0.000 0.988 38 E CA 1.707 58.095 56.400 -0.021 0.000 0.804 38 E CB -0.147 29.542 29.700 -0.018 0.000 0.745 38 E HN 0.503 nan 8.360 nan 0.000 0.458 39 D N -0.122 120.266 120.400 -0.020 0.000 2.091 39 D HA -0.082 4.562 4.640 0.006 0.000 0.199 39 D C 1.845 178.140 176.300 -0.008 0.000 0.980 39 D CA 0.614 54.607 54.000 -0.011 0.000 0.831 39 D CB -0.178 40.614 40.800 -0.013 0.000 0.987 39 D HN 0.060 nan 8.370 nan 0.000 0.460 40 I N 1.580 122.139 120.570 -0.018 0.000 2.145 40 I HA -0.258 3.916 4.170 0.006 0.000 0.244 40 I C 2.072 178.186 176.117 -0.006 0.000 1.075 40 I CA 1.384 62.677 61.300 -0.012 0.000 1.332 40 I CB -1.302 36.684 38.000 -0.022 0.000 1.033 40 I HN 0.179 nan 8.210 nan 0.000 0.410 41 E N 0.417 120.611 120.200 -0.010 0.000 2.038 41 E HA -0.244 4.109 4.350 0.006 0.000 0.195 41 E C 2.380 178.978 176.600 -0.002 0.000 1.000 41 E CA 1.192 57.588 56.400 -0.007 0.000 0.803 41 E CB -0.284 29.411 29.700 -0.009 0.000 0.750 41 E HN 0.389 nan 8.360 nan 0.000 0.448 42 R N 0.808 121.307 120.500 -0.002 0.000 2.120 42 R HA -0.101 4.242 4.340 0.006 0.000 0.234 42 R C 2.385 178.687 176.300 0.004 0.000 1.123 42 R CA 0.678 56.779 56.100 0.001 0.000 0.975 42 R CB -0.129 30.172 30.300 0.001 0.000 0.866 42 R HN 0.213 nan 8.270 nan 0.000 0.446 43 L N -0.224 121.003 121.223 0.007 0.000 2.023 43 L HA -0.096 4.248 4.340 0.006 0.000 0.205 43 L C 2.331 179.206 176.870 0.008 0.000 1.073 43 L CA 1.517 56.364 54.840 0.011 0.000 0.745 43 L CB -0.527 41.543 42.059 0.018 0.000 0.900 43 L HN 0.306 nan 8.230 nan 0.000 0.435 44 A N 0.049 122.872 122.820 0.006 0.000 1.865 44 A HA -0.290 4.034 4.320 0.006 0.000 0.217 44 A C 2.486 180.072 177.584 0.004 0.000 1.191 44 A CA 2.503 54.543 52.037 0.005 0.000 0.623 44 A CB -1.059 17.943 19.000 0.003 0.000 0.826 44 A HN 0.660 nan 8.150 nan 0.000 0.444 45 S N 0.356 116.057 115.700 0.003 0.000 2.359 45 S HA -0.074 4.400 4.470 0.006 0.000 0.224 45 S C 2.164 176.766 174.600 0.003 0.000 1.035 45 S CA 1.799 60.001 58.200 0.002 0.000 1.018 45 S CB -0.973 62.227 63.200 0.001 0.000 0.876 45 S HN 1.130 nan 8.310 nan 0.000 0.448 46 A N 2.055 124.876 122.820 0.003 0.000 1.917 46 A HA -0.001 4.323 4.320 0.006 0.000 0.219 46 A C 2.389 179.974 177.584 0.002 0.000 1.182 46 A CA 1.732 53.771 52.037 0.002 0.000 0.633 46 A CB -1.043 17.959 19.000 0.003 0.000 0.819 46 A HN 0.566 nan 8.150 nan 0.000 0.448 47 L N -0.811 120.414 121.223 0.004 0.000 1.970 47 L HA -0.221 4.122 4.340 0.006 0.000 0.212 47 L C 2.698 179.571 176.870 0.005 0.000 1.071 47 L CA 1.613 56.455 54.840 0.004 0.000 0.751 47 L CB -0.511 41.551 42.059 0.005 0.000 0.889 47 L HN 0.420 nan 8.230 nan 0.000 0.432 48 L N -0.820 120.406 121.223 0.005 0.000 1.994 48 L HA -0.230 4.114 4.340 0.006 0.000 0.208 48 L C 2.490 179.364 176.870 0.007 0.000 1.071 48 L CA 1.340 56.184 54.840 0.007 0.000 0.745 48 L CB -0.725 41.338 42.059 0.006 0.000 0.892 48 L HN 0.294 nan 8.230 nan 0.000 0.431 49 E N 0.468 120.671 120.200 0.005 0.000 2.037 49 E HA -0.340 4.014 4.350 0.006 0.000 0.214 49 E C 2.250 178.852 176.600 0.004 0.000 1.041 49 E CA 1.526 57.929 56.400 0.004 0.000 0.872 49 E CB -0.412 29.289 29.700 0.001 0.000 0.785 49 E HN 0.497 nan 8.360 nan 0.000 0.476 50 A N 1.739 124.558 122.820 -0.001 0.000 1.915 50 A HA -0.313 4.011 4.320 0.006 0.000 0.220 50 A C 2.109 179.694 177.584 0.002 0.000 1.198 50 A CA 2.057 54.091 52.037 -0.005 0.000 0.647 50 A CB -0.628 18.368 19.000 -0.007 0.000 0.825 50 A HN 0.042 nan 8.150 nan 0.000 0.456 51 K N -0.281 120.124 120.400 0.008 0.000 2.211 51 K HA -0.157 4.166 4.320 0.006 0.000 0.204 51 K C 2.170 178.784 176.600 0.024 0.000 1.047 51 K CA 1.729 58.025 56.287 0.016 0.000 0.935 51 K CB -0.291 32.218 32.500 0.015 0.000 0.728 51 K HN 0.645 nan 8.250 nan 0.000 0.452 52 R N 0.234 120.747 120.500 0.022 0.000 2.055 52 R HA -0.060 4.284 4.340 0.006 0.000 0.221 52 R C 1.316 177.644 176.300 0.047 0.000 1.154 52 R CA 1.391 57.510 56.100 0.031 0.000 0.975 52 R CB -0.049 30.265 30.300 0.024 0.000 0.869 52 R HN 0.013 nan 8.270 nan 0.000 0.437 53 D N 0.723 121.141 120.400 0.030 0.000 2.219 53 D HA -0.070 4.573 4.640 0.006 0.000 0.205 53 D C 0.097 176.390 176.300 -0.012 0.000 0.970 53 D CA 0.639 54.656 54.000 0.029 0.000 0.851 53 D CB -0.017 40.783 40.800 0.000 0.000 0.943 53 D HN 0.068 nan 8.370 nan 0.000 0.488 54 L N 1.455 122.660 121.223 -0.030 0.000 2.313 54 L HA 0.231 4.575 4.340 0.006 0.000 0.282 54 L C 0.040 176.895 176.870 -0.026 0.000 1.092 54 L CA 0.116 54.899 54.840 -0.094 0.000 0.831 54 L CB 0.332 42.361 42.059 -0.050 0.000 1.159 54 L HN 0.148 nan 8.230 nan 0.000 0.442 55 H N 1.220 120.289 119.070 -0.002 0.000 2.990 55 H HA 0.651 5.211 4.556 0.006 0.000 0.343 55 H C -1.109 174.209 175.328 -0.018 0.000 1.270 55 H CA -1.197 54.847 56.048 -0.007 0.000 1.118 55 H CB 0.899 30.650 29.762 -0.018 0.000 1.861 55 H HN 0.216 nan 8.280 nan 0.000 0.544 56 V N 0.913 120.938 119.914 0.185 0.000 2.649 56 V HA 0.189 4.312 4.120 0.006 0.000 0.292 56 V C 0.400 176.510 176.094 0.026 0.000 1.055 56 V CA -0.517 61.827 62.300 0.072 0.000 1.023 56 V CB 0.635 32.471 31.823 0.023 0.000 0.992 56 V HN 1.080 nan 8.190 nan 0.000 0.480 57 C N 9.530 128.757 119.300 -0.122 0.000 2.653 57 C HA 0.334 4.798 4.460 0.006 0.000 0.421 57 C C -0.326 174.285 174.990 -0.632 0.000 1.334 57 C CA -0.820 58.065 59.018 -0.222 0.000 1.885 57 C CB 0.609 28.245 27.740 -0.174 0.000 2.645 57 C HN 0.884 nan 8.230 nan 0.000 0.601 58 P HA -0.101 nan 4.420 nan 0.000 0.219 58 P C 1.533 178.489 177.300 -0.572 0.000 1.150 58 P CA 1.536 64.317 63.100 -0.531 0.000 0.814 58 P CB 0.057 31.622 31.700 -0.225 0.000 0.787 59 I N 1.024 121.386 120.570 -0.346 0.000 2.146 59 I HA -0.066 4.107 4.170 0.006 0.000 0.231 59 I C 1.975 178.052 176.117 -0.067 0.000 1.063 59 I CA 0.623 61.848 61.300 -0.125 0.000 1.340 59 I CB -2.002 35.978 38.000 -0.035 0.000 1.100 59 I HN 0.121 nan 8.210 nan 0.000 0.403 60 C N -0.394 118.876 119.300 -0.049 0.000 2.347 60 C HA 0.510 4.973 4.460 0.006 0.000 0.366 60 C C 0.501 175.361 174.990 -0.217 0.000 1.241 60 C CA -0.757 58.323 59.018 0.103 0.000 2.360 60 C CB 0.242 28.077 27.740 0.158 0.000 2.290 60 C HN 0.325 nan 8.230 nan 0.000 0.587 61 F N 1.110 120.940 119.950 -0.200 0.000 2.963 61 F HA 0.337 4.868 4.527 0.006 0.000 0.321 61 F C 0.739 176.552 175.800 0.022 0.000 1.234 61 F CA -0.398 57.502 58.000 -0.166 0.000 1.296 61 F CB -1.009 37.710 39.000 -0.468 0.000 0.981 61 F HN 0.653 nan 8.300 nan 0.000 0.507 62 N N 1.019 119.756 118.700 0.060 0.000 2.530 62 N HA 0.227 4.970 4.740 0.006 0.000 0.273 62 N C -0.063 175.456 175.510 0.016 0.000 1.173 62 N CA -0.104 52.970 53.050 0.040 0.000 0.967 62 N CB 0.777 39.276 38.487 0.021 0.000 1.109 62 N HN 0.185 nan 8.380 nan 0.000 0.453 63 I N 2.076 122.651 120.570 0.008 0.000 2.618 63 I HA 0.077 4.250 4.170 0.006 0.000 0.284 63 I C 0.656 176.715 176.117 -0.096 0.000 1.146 63 I CA 0.402 61.684 61.300 -0.031 0.000 1.425 63 I CB 0.105 38.095 38.000 -0.018 0.000 1.383 63 I HN 0.693 nan 8.210 nan 0.000 0.562 64 T N 0.696 115.127 114.554 -0.204 0.000 2.648 64 T HA 0.310 4.664 4.350 0.006 0.000 0.304 64 T C -0.567 173.812 174.700 -0.535 0.000 1.312 64 T CA -0.679 61.268 62.100 -0.255 0.000 1.023 64 T CB 1.745 70.522 68.868 -0.150 0.000 1.612 64 T HN 0.589 nan 8.240 nan 0.000 0.487 65 D N -1.020 119.164 120.400 -0.360 0.000 2.556 65 D HA 0.559 5.202 4.640 0.006 0.000 0.237 65 D C 0.467 176.793 176.300 0.043 0.000 1.296 65 D CA -0.085 53.746 54.000 -0.280 0.000 0.807 65 D CB 0.235 40.967 40.800 -0.113 0.000 1.084 65 D HN 0.804 nan 8.370 nan 0.000 0.510 66 A N 0.395 123.264 122.820 0.082 0.000 3.184 66 A HA 0.560 4.884 4.320 0.006 0.000 0.206 66 A C 0.914 178.610 177.584 0.186 0.000 1.262 66 A CA -0.377 51.744 52.037 0.140 0.000 0.891 66 A CB 0.836 19.866 19.000 0.051 0.000 1.526 66 A HN -0.074 nan 8.150 nan 0.000 0.508 67 E N -0.372 119.871 120.200 0.072 0.000 2.076 67 E HA 0.003 4.356 4.350 0.006 0.000 0.190 67 E C -0.445 176.165 176.600 0.018 0.000 0.979 67 E CA 0.918 57.331 56.400 0.021 0.000 0.807 67 E CB -0.011 29.688 29.700 -0.001 0.000 0.761 67 E HN 0.425 nan 8.360 nan 0.000 0.454 68 K N 0.136 120.548 120.400 0.021 0.000 2.385 68 K HA 0.272 4.595 4.320 0.006 0.000 0.248 68 K C -0.517 176.089 176.600 0.010 0.000 0.955 68 K CA -0.739 55.550 56.287 0.002 0.000 0.816 68 K CB 1.581 34.079 32.500 -0.003 0.000 1.250 68 K HN 0.145 nan 8.250 nan 0.000 0.434 69 C N -0.892 118.407 119.300 -0.001 0.000 2.700 69 C HA 0.186 4.649 4.460 0.006 0.000 0.397 69 C C 1.638 176.638 174.990 0.016 0.000 1.301 69 C CA -0.234 58.785 59.018 0.002 0.000 2.219 69 C CB 0.289 28.035 27.740 0.009 0.000 2.699 69 C HN 1.029 nan 8.230 nan 0.000 0.669 70 D N 0.391 120.800 120.400 0.015 0.000 2.221 70 D HA -0.134 4.509 4.640 0.006 0.000 0.204 70 D C 1.716 178.039 176.300 0.038 0.000 0.982 70 D CA 1.495 55.507 54.000 0.021 0.000 0.857 70 D CB 0.132 40.941 40.800 0.016 0.000 0.934 70 D HN 0.489 nan 8.370 nan 0.000 0.475 71 V N -0.459 119.496 119.914 0.068 0.000 2.323 71 V HA -0.246 3.878 4.120 0.006 0.000 0.244 71 V C 2.710 178.839 176.094 0.058 0.000 1.041 71 V CA 1.430 63.788 62.300 0.097 0.000 1.025 71 V CB -0.446 31.504 31.823 0.211 0.000 0.656 71 V HN 0.448 nan 8.190 nan 0.000 0.451 72 C N 0.195 119.527 119.300 0.054 0.000 2.432 72 C HA -0.086 4.378 4.460 0.006 0.000 0.277 72 C C 3.084 178.084 174.990 0.017 0.000 1.249 72 C CA 0.830 59.868 59.018 0.034 0.000 1.725 72 C CB -1.298 26.456 27.740 0.025 0.000 2.028 72 C HN 0.634 nan 8.230 nan 0.000 0.477 73 A N 0.076 122.905 122.820 0.015 0.000 1.835 73 A HA -0.143 4.181 4.320 0.006 0.000 0.215 73 A C 1.073 178.660 177.584 0.004 0.000 1.199 73 A CA 1.409 53.451 52.037 0.008 0.000 0.615 73 A CB -0.942 18.063 19.000 0.008 0.000 0.838 73 A HN 0.591 nan 8.150 nan 0.000 0.444 74 D N 0.380 120.783 120.400 0.006 0.000 2.923 74 D HA -0.058 4.585 4.640 0.006 0.000 0.220 74 D C -1.364 174.930 176.300 -0.010 0.000 1.099 74 D CA -0.131 53.869 54.000 -0.001 0.000 0.807 74 D CB 0.844 41.646 40.800 0.002 0.000 1.155 74 D HN 0.238 nan 8.370 nan 0.000 0.524 75 P HA -0.052 nan 4.420 nan 0.000 0.239 75 P C 0.927 178.213 177.300 -0.024 0.000 1.188 75 P CA 0.293 63.384 63.100 -0.016 0.000 0.794 75 P CB 0.207 31.900 31.700 -0.011 0.000 0.937 76 S N -1.260 114.425 115.700 -0.026 0.000 2.562 76 S HA 0.101 4.575 4.470 0.006 0.000 0.221 76 S C 1.100 175.668 174.600 -0.053 0.000 0.975 76 S CA -0.331 57.849 58.200 -0.034 0.000 0.918 76 S CB -0.576 62.607 63.200 -0.028 0.000 0.772 76 S HN 0.020 nan 8.310 nan 0.000 0.531 77 R N 2.252 122.715 120.500 -0.061 0.000 2.340 77 R HA 0.179 4.522 4.340 0.006 0.000 0.300 77 R C -0.745 175.489 176.300 -0.109 0.000 1.069 77 R CA -0.382 55.657 56.100 -0.101 0.000 0.984 77 R CB 0.354 30.596 30.300 -0.097 0.000 1.003 77 R HN 0.234 nan 8.270 nan 0.000 0.459 78 D N 2.554 122.862 120.400 -0.153 0.000 2.433 78 D HA -0.100 4.543 4.640 0.006 0.000 0.274 78 D C 0.601 176.838 176.300 -0.106 0.000 1.344 78 D CA 0.504 54.427 54.000 -0.129 0.000 0.989 78 D CB 0.783 41.484 40.800 -0.165 0.000 1.116 78 D HN 0.299 nan 8.370 nan 0.000 0.533 79 Q N 2.443 122.205 119.800 -0.063 0.000 2.515 79 Q HA -0.029 4.314 4.340 0.006 0.000 0.212 79 Q C 1.400 177.385 176.000 -0.024 0.000 0.970 79 Q CA 0.651 56.431 55.803 -0.039 0.000 0.941 79 Q CB 0.044 28.767 28.738 -0.025 0.000 0.998 79 Q HN 0.661 nan 8.270 nan 0.000 0.518 80 R N -1.858 118.625 120.500 -0.028 0.000 2.397 80 R HA 0.158 4.502 4.340 0.006 0.000 0.241 80 R C -0.175 176.128 176.300 0.004 0.000 0.914 80 R CA 0.470 56.564 56.100 -0.010 0.000 1.071 80 R CB 0.292 30.586 30.300 -0.010 0.000 1.116 80 R HN 0.071 nan 8.270 nan 0.000 0.524 81 T N -0.865 113.693 114.554 0.007 0.000 2.824 81 T HA 0.589 4.942 4.350 0.006 0.000 0.282 81 T C -0.309 174.447 174.700 0.094 0.000 0.993 81 T CA -0.768 61.367 62.100 0.060 0.000 0.967 81 T CB 1.682 70.618 68.868 0.113 0.000 0.960 81 T HN 0.104 nan 8.240 nan 0.000 0.441 82 I N 2.596 123.221 120.570 0.092 0.000 2.389 82 I HA 0.369 4.543 4.170 0.006 0.000 0.288 82 I C -0.128 176.043 176.117 0.090 0.000 0.999 82 I CA -0.956 60.405 61.300 0.103 0.000 1.129 82 I CB 1.690 39.738 38.000 0.081 0.000 1.288 82 I HN 0.762 nan 8.210 nan 0.000 0.444 83 C N 8.113 127.461 119.300 0.080 0.000 2.203 83 C HA 0.464 4.927 4.460 0.006 0.000 0.325 83 C C 0.355 175.432 174.990 0.145 0.000 1.156 83 C CA -0.401 58.617 59.018 -0.000 0.000 1.597 83 C CB -0.476 27.095 27.740 -0.282 0.000 2.148 83 C HN 0.523 nan 8.230 nan 0.000 0.472 84 V N 7.295 127.287 119.914 0.130 0.000 2.555 84 V HA 0.422 4.546 4.120 0.006 0.000 0.286 84 V C 0.380 176.555 176.094 0.135 0.000 1.044 84 V CA 0.154 62.566 62.300 0.187 0.000 1.026 84 V CB 1.100 33.021 31.823 0.163 0.000 0.981 84 V HN 0.679 nan 8.190 nan 0.000 0.480 85 V N 3.584 123.580 119.914 0.136 0.000 3.078 85 V HA 0.324 4.447 4.120 0.006 0.000 0.311 85 V C 0.710 176.824 176.094 0.033 0.000 1.138 85 V CA -0.503 61.834 62.300 0.062 0.000 1.007 85 V CB 2.248 34.090 31.823 0.032 0.000 1.045 85 V HN 0.907 nan 8.190 nan 0.000 0.432 86 E N 0.774 120.972 120.200 -0.004 0.000 2.076 86 E HA -0.014 4.340 4.350 0.006 0.000 0.190 86 E C -0.134 176.410 176.600 -0.093 0.000 0.979 86 E CA 0.928 57.312 56.400 -0.026 0.000 0.807 86 E CB 0.359 30.043 29.700 -0.027 0.000 0.761 86 E HN 0.591 nan 8.360 nan 0.000 0.454 87 E N -1.493 118.635 120.200 -0.119 0.000 2.340 87 E HA 0.125 4.478 4.350 0.006 0.000 0.273 87 E C -2.129 174.359 176.600 -0.188 0.000 0.891 87 E CA -1.973 54.313 56.400 -0.189 0.000 0.757 87 E CB 1.902 31.521 29.700 -0.135 0.000 1.231 87 E HN -0.217 nan 8.360 nan 0.000 0.439 88 P HA -0.159 nan 4.420 nan 0.000 0.220 88 P C 0.987 178.199 177.300 -0.148 0.000 1.144 88 P CA 1.242 64.240 63.100 -0.170 0.000 0.800 88 P CB 0.308 31.932 31.700 -0.127 0.000 0.772 89 G N 0.419 109.145 108.800 -0.124 0.000 2.443 89 G HA2 -0.184 3.780 3.960 0.006 0.000 0.219 89 G HA3 -0.184 3.780 3.960 0.006 0.000 0.219 89 G C 1.170 176.004 174.900 -0.110 0.000 1.131 89 G CA 0.489 45.529 45.100 -0.101 0.000 0.775 89 G HN 0.196 nan 8.290 nan 0.000 0.547 90 D N 0.532 120.860 120.400 -0.119 0.000 2.178 90 D HA -0.070 4.573 4.640 0.006 0.000 0.202 90 D C 2.672 178.871 176.300 -0.168 0.000 0.974 90 D CA 0.438 54.372 54.000 -0.110 0.000 0.841 90 D CB -0.155 40.593 40.800 -0.087 0.000 0.953 90 D HN 0.219 nan 8.370 nan 0.000 0.478 91 V N 1.846 121.596 119.914 -0.274 0.000 2.343 91 V HA -0.213 3.910 4.120 0.006 0.000 0.247 91 V C 2.478 178.352 176.094 -0.367 0.000 1.051 91 V CA 0.995 62.957 62.300 -0.564 0.000 1.036 91 V CB -0.223 31.208 31.823 -0.654 0.000 0.654 91 V HN 0.161 nan 8.190 nan 0.000 0.451 92 I N 0.660 121.107 120.570 -0.206 0.000 2.163 92 I HA -0.194 3.980 4.170 0.006 0.000 0.240 92 I C 2.788 178.866 176.117 -0.065 0.000 1.081 92 I CA 1.919 63.152 61.300 -0.111 0.000 1.353 92 I CB -1.808 36.144 38.000 -0.079 0.000 1.054 92 I HN 0.303 nan 8.210 nan 0.000 0.407 93 A N 1.298 124.079 122.820 -0.066 0.000 1.892 93 A HA -0.185 4.139 4.320 0.006 0.000 0.218 93 A C 2.300 179.881 177.584 -0.004 0.000 1.188 93 A CA 1.614 53.631 52.037 -0.034 0.000 0.631 93 A CB -1.030 17.945 19.000 -0.042 0.000 0.822 93 A HN 0.465 nan 8.150 nan 0.000 0.447 94 L N -1.105 120.117 121.223 -0.001 0.000 2.610 94 L HA -0.024 4.319 4.340 0.006 0.000 0.232 94 L C 2.283 179.265 176.870 0.187 0.000 1.149 94 L CA 1.021 55.909 54.840 0.080 0.000 0.872 94 L CB -0.221 41.898 42.059 0.100 0.000 0.992 94 L HN 0.493 nan 8.230 nan 0.000 0.447 95 E N 0.405 120.678 120.200 0.122 0.000 2.132 95 E HA -0.034 4.320 4.350 0.006 0.000 0.193 95 E C 1.892 178.555 176.600 0.104 0.000 0.951 95 E CA 0.521 57.025 56.400 0.172 0.000 0.843 95 E CB 0.264 30.020 29.700 0.092 0.000 0.807 95 E HN 0.003 nan 8.360 nan 0.000 0.467 96 R N 0.443 120.976 120.500 0.054 0.000 2.328 96 R HA 0.107 4.451 4.340 0.006 0.000 0.206 96 R C 1.450 177.776 176.300 0.043 0.000 0.990 96 R CA 0.489 56.611 56.100 0.037 0.000 1.085 96 R CB -0.531 29.778 30.300 0.015 0.000 0.998 96 R HN 0.076 nan 8.270 nan 0.000 0.484 97 S N -0.198 115.541 115.700 0.065 0.000 2.575 97 S HA 0.062 4.536 4.470 0.006 0.000 0.215 97 S C 1.073 175.714 174.600 0.069 0.000 0.966 97 S CA 0.529 58.766 58.200 0.062 0.000 0.911 97 S CB 0.023 63.266 63.200 0.071 0.000 0.780 97 S HN 0.567 nan 8.310 nan 0.000 0.514 98 G N 1.551 110.396 108.800 0.075 0.000 2.421 98 G HA2 -0.240 3.724 3.960 0.006 0.000 0.300 98 G HA3 -0.240 3.724 3.960 0.006 0.000 0.300 98 G C 0.093 175.034 174.900 0.069 0.000 0.974 98 G CA 0.809 45.948 45.100 0.064 0.000 1.062 98 G HN 0.641 nan 8.290 nan 0.000 0.514 99 E N -1.939 118.324 120.200 0.105 0.000 2.798 99 E HA 0.177 4.531 4.350 0.006 0.000 0.170 99 E C -0.893 175.817 176.600 0.183 0.000 0.912 99 E CA -0.440 56.026 56.400 0.109 0.000 1.349 99 E CB 0.781 30.537 29.700 0.094 0.000 1.023 99 E HN 0.476 nan 8.360 nan 0.000 0.475 100 Y N 1.138 121.456 120.300 0.030 0.000 2.323 100 Y HA 0.234 4.788 4.550 0.006 0.000 0.322 100 Y C -0.485 175.409 175.900 -0.009 0.000 1.133 100 Y CA -0.780 57.324 58.100 0.007 0.000 1.093 100 Y CB 0.770 39.244 38.460 0.023 0.000 1.203 100 Y HN -0.068 nan 8.280 nan 0.000 0.427 101 R N 3.028 123.145 120.500 -0.638 0.000 2.586 101 R HA 0.506 4.849 4.340 0.006 0.000 0.336 101 R C 0.358 176.224 176.300 -0.724 0.000 1.060 101 R CA 0.018 55.810 56.100 -0.512 0.000 1.079 101 R CB 0.544 30.697 30.300 -0.244 0.000 1.317 101 R HN 0.685 nan 8.270 nan 0.000 0.568 102 G N 1.123 109.013 108.800 -1.518 0.000 2.509 102 G HA2 0.403 4.366 3.960 0.006 0.000 0.269 102 G HA3 0.403 4.366 3.960 0.006 0.000 0.269 102 G C -0.325 174.255 174.900 -0.534 0.000 1.416 102 G CA -0.902 43.657 45.100 -0.902 0.000 1.052 102 G HN 0.059 nan 8.290 nan 0.000 0.542 103 L N -0.738 120.365 121.223 -0.199 0.000 2.375 103 L HA 0.471 4.815 4.340 0.006 0.000 0.268 103 L C -0.789 176.038 176.870 -0.071 0.000 1.058 103 L CA -0.699 54.087 54.840 -0.090 0.000 0.803 103 L CB 1.335 43.405 42.059 0.019 0.000 1.212 103 L HN 0.442 nan 8.230 nan 0.000 0.451 104 Y N -1.068 119.362 120.300 0.216 0.000 2.621 104 Y HA 0.511 5.064 4.550 0.005 0.000 0.334 104 Y C -0.392 175.642 175.900 0.222 0.000 1.074 104 Y CA -0.682 57.538 58.100 0.201 0.000 1.149 104 Y CB 1.715 40.264 38.460 0.148 0.000 1.302 104 Y HN 0.450 nan 8.280 nan 0.000 0.501 105 H N -0.604 118.646 119.070 0.300 0.000 2.947 105 H HA 0.621 5.180 4.556 0.006 0.000 0.354 105 H C -2.024 173.438 175.328 0.224 0.000 1.085 105 H CA -0.700 55.496 56.048 0.247 0.000 1.253 105 H CB 1.381 31.264 29.762 0.202 0.000 1.757 105 H HN 0.392 nan 8.280 nan 0.000 0.523 106 V N 7.078 126.868 119.914 -0.207 0.000 2.293 106 V HA 0.232 4.355 4.120 0.006 0.000 0.275 106 V C -0.039 176.098 176.094 0.073 0.000 1.021 106 V CA -0.708 61.574 62.300 -0.031 0.000 0.815 106 V CB 0.816 32.639 31.823 0.000 0.000 1.025 106 V HN 0.604 nan 8.190 nan 0.000 0.448 107 L N 4.286 125.583 121.223 0.123 0.000 2.360 107 L HA 0.346 4.690 4.340 0.006 0.000 0.276 107 L C 0.500 177.475 176.870 0.174 0.000 1.121 107 L CA -0.456 54.489 54.840 0.176 0.000 0.845 107 L CB -0.059 42.077 42.059 0.129 0.000 1.143 107 L HN 0.603 nan 8.230 nan 0.000 0.452 108 H N 2.839 121.976 119.070 0.112 0.000 3.001 108 H HA 0.410 4.969 4.556 0.006 0.000 0.248 108 H C 0.649 175.976 175.328 -0.001 0.000 1.663 108 H CA 0.622 56.717 56.048 0.077 0.000 1.258 108 H CB -0.145 29.708 29.762 0.152 0.000 1.547 108 H HN 0.837 nan 8.280 nan 0.000 0.557 109 G N -1.449 107.367 108.800 0.026 0.000 2.351 109 G HA2 0.245 4.208 3.960 0.006 0.000 0.279 109 G HA3 0.245 4.208 3.960 0.006 0.000 0.279 109 G C -1.759 173.138 174.900 -0.005 0.000 1.297 109 G CA -0.311 44.788 45.100 -0.001 0.000 0.886 109 G HN 0.184 nan 8.290 nan 0.000 0.493 110 V N 0.422 120.327 119.914 -0.014 0.000 2.876 110 V HA 0.639 4.763 4.120 0.006 0.000 0.312 110 V C 0.632 176.708 176.094 -0.030 0.000 1.085 110 V CA -0.896 61.397 62.300 -0.012 0.000 0.945 110 V CB 1.607 33.425 31.823 -0.009 0.000 1.017 110 V HN 0.821 nan 8.190 nan 0.000 0.428 111 L N 2.440 123.640 121.223 -0.038 0.000 2.479 111 L HA 0.492 4.836 4.340 0.006 0.000 0.270 111 L C 0.302 177.141 176.870 -0.052 0.000 1.236 111 L CA 0.347 55.143 54.840 -0.073 0.000 0.823 111 L CB 1.122 43.116 42.059 -0.109 0.000 1.098 111 L HN 1.005 nan 8.230 nan 0.000 0.500 112 S N -1.160 114.502 115.700 -0.062 0.000 2.317 112 S HA 0.173 4.647 4.470 0.006 0.000 0.208 112 S C -1.932 172.640 174.600 -0.047 0.000 0.849 112 S CA -0.864 57.311 58.200 -0.042 0.000 1.042 112 S CB 1.090 64.270 63.200 -0.033 0.000 1.316 112 S HN 0.460 nan 8.310 nan 0.000 0.386 113 P HA -0.228 nan 4.420 nan 0.000 0.216 113 P C 1.598 178.879 177.300 -0.031 0.000 1.150 113 P CA 1.325 64.400 63.100 -0.042 0.000 0.843 113 P CB -0.116 31.566 31.700 -0.030 0.000 0.787 114 M N -0.173 119.413 119.600 -0.024 0.000 2.082 114 M HA -0.147 4.336 4.480 0.006 0.000 0.258 114 M C 0.964 177.251 176.300 -0.021 0.000 1.069 114 M CA 1.777 57.065 55.300 -0.019 0.000 1.102 114 M CB -0.972 31.619 32.600 -0.015 0.000 1.336 114 M HN -0.042 nan 8.290 nan 0.000 0.404 115 N N 0.281 118.965 118.700 -0.026 0.000 2.455 115 N HA 0.197 4.941 4.740 0.006 0.000 0.258 115 N C 0.880 176.371 175.510 -0.032 0.000 1.158 115 N CA 0.631 53.665 53.050 -0.026 0.000 0.893 115 N CB 0.284 38.756 38.487 -0.025 0.000 1.173 115 N HN 0.575 nan 8.380 nan 0.000 0.503 116 G N 0.138 108.917 108.800 -0.035 0.000 2.225 116 G HA2 -0.317 3.646 3.960 0.006 0.000 0.272 116 G HA3 -0.317 3.646 3.960 0.006 0.000 0.272 116 G C 0.202 175.070 174.900 -0.052 0.000 0.996 116 G CA 0.411 45.487 45.100 -0.040 0.000 0.710 116 G HN 0.301 nan 8.290 nan 0.000 0.522 117 V N 1.096 120.976 119.914 -0.057 0.000 2.397 117 V HA 0.562 4.686 4.120 0.006 0.000 0.262 117 V C 1.191 177.227 176.094 -0.097 0.000 1.047 117 V CA 0.464 62.723 62.300 -0.069 0.000 1.003 117 V CB 0.624 32.411 31.823 -0.060 0.000 1.037 117 V HN 0.637 nan 8.190 nan 0.000 0.480 118 G N 5.513 114.247 108.800 -0.111 0.000 2.735 118 G HA2 0.579 4.542 3.960 0.006 0.000 0.301 118 G HA3 0.579 4.542 3.960 0.006 0.000 0.301 118 G C -2.157 172.637 174.900 -0.176 0.000 1.279 118 G CA -1.417 43.587 45.100 -0.161 0.000 1.019 118 G HN 0.458 nan 8.290 nan 0.000 0.497 119 P HA 0.028 nan 4.420 nan 0.000 0.296 119 P C -0.397 176.852 177.300 -0.085 0.000 1.447 119 P CA 0.780 63.774 63.100 -0.176 0.000 0.750 119 P CB 0.164 31.722 31.700 -0.236 0.000 1.451 120 D N -0.668 119.672 120.400 -0.101 0.000 2.502 120 D HA 0.070 4.714 4.640 0.006 0.000 0.232 120 D C 1.221 177.449 176.300 -0.121 0.000 1.137 120 D CA -0.024 53.925 54.000 -0.084 0.000 0.827 120 D CB 0.554 41.318 40.800 -0.060 0.000 1.141 120 D HN 0.305 nan 8.370 nan 0.000 0.517 121 K N 0.435 120.754 120.400 -0.134 0.000 2.353 121 K HA 0.267 4.591 4.320 0.006 0.000 0.195 121 K C 0.543 177.010 176.600 -0.220 0.000 1.031 121 K CA 0.233 56.428 56.287 -0.152 0.000 1.079 121 K CB 1.413 33.849 32.500 -0.108 0.000 0.857 121 K HN -0.027 nan 8.250 nan 0.000 0.535 122 L N 0.529 121.620 121.223 -0.219 0.000 2.354 122 L HA 0.323 4.667 4.340 0.006 0.000 0.269 122 L C -0.200 176.500 176.870 -0.284 0.000 1.005 122 L CA -0.952 53.745 54.840 -0.240 0.000 0.819 122 L CB 1.589 43.594 42.059 -0.091 0.000 1.311 122 L HN 0.107 nan 8.230 nan 0.000 0.423 123 H N 2.610 121.596 119.070 -0.140 0.000 4.313 123 H HA 0.099 4.658 4.556 0.006 0.000 0.194 123 H C 1.103 176.454 175.328 0.039 0.000 1.339 123 H CA 0.114 56.009 56.048 -0.256 0.000 1.317 123 H CB -0.340 28.986 29.762 -0.726 0.000 1.521 123 H HN 0.459 nan 8.280 nan 0.000 0.809 124 I N -0.081 120.553 120.570 0.107 0.000 2.584 124 I HA -0.172 4.002 4.170 0.006 0.000 0.255 124 I C 2.507 178.697 176.117 0.121 0.000 1.145 124 I CA 0.619 62.014 61.300 0.158 0.000 1.462 124 I CB -0.088 38.012 38.000 0.166 0.000 1.102 124 I HN 0.387 nan 8.210 nan 0.000 0.433 125 K N 2.246 122.702 120.400 0.094 0.000 1.973 125 K HA -0.144 4.180 4.320 0.006 0.000 0.212 125 K C -0.674 175.991 176.600 0.108 0.000 1.047 125 K CA 1.619 57.957 56.287 0.085 0.000 0.937 125 K CB -1.126 31.415 32.500 0.069 0.000 0.721 125 K HN 0.139 nan 8.250 nan 0.000 0.440 126 P HA -0.175 nan 4.420 nan 0.000 0.231 126 P C 1.360 178.783 177.300 0.205 0.000 1.154 126 P CA 0.789 64.056 63.100 0.278 0.000 0.762 126 P CB -0.025 31.996 31.700 0.534 0.000 0.790 127 L N -0.589 120.631 121.223 -0.005 0.000 2.145 127 L HA -0.002 4.342 4.340 0.006 0.000 0.201 127 L C 2.416 179.210 176.870 -0.127 0.000 1.075 127 L CA 0.995 55.630 54.840 -0.341 0.000 0.773 127 L CB -1.235 40.468 42.059 -0.594 0.000 0.936 127 L HN -0.087 nan 8.230 nan 0.000 0.451 128 L N 1.386 122.578 121.223 -0.053 0.000 1.976 128 L HA -0.225 4.118 4.340 0.006 0.000 0.223 128 L C -0.043 176.821 176.870 -0.010 0.000 1.081 128 L CA 2.220 57.045 54.840 -0.025 0.000 0.784 128 L CB -2.625 39.433 42.059 -0.001 0.000 0.896 128 L HN 0.251 nan 8.230 nan 0.000 0.438 129 P HA -0.181 nan 4.420 nan 0.000 0.221 129 P C 1.290 178.600 177.300 0.016 0.000 1.145 129 P CA 1.524 64.636 63.100 0.020 0.000 0.795 129 P CB -0.159 31.565 31.700 0.040 0.000 0.775 130 R N -0.466 120.041 120.500 0.011 0.000 2.236 130 R HA 0.093 4.437 4.340 0.006 0.000 0.208 130 R C 0.536 176.837 176.300 0.001 0.000 1.036 130 R CA 0.233 56.342 56.100 0.014 0.000 1.001 130 R CB -0.148 30.165 30.300 0.022 0.000 0.896 130 R HN 0.100 nan 8.270 nan 0.000 0.464 131 V N 1.020 120.925 119.914 -0.014 0.000 2.406 131 V HA 0.411 4.535 4.120 0.006 0.000 0.272 131 V C 0.671 176.761 176.094 -0.007 0.000 1.043 131 V CA -0.304 61.988 62.300 -0.013 0.000 0.915 131 V CB 1.216 33.024 31.823 -0.025 0.000 0.988 131 V HN 0.324 nan 8.190 nan 0.000 0.466 132 G N 3.729 112.528 108.800 -0.003 0.000 3.176 132 G HA2 0.564 4.527 3.960 0.006 0.000 0.272 132 G HA3 0.564 4.527 3.960 0.006 0.000 0.272 132 G C -1.141 173.758 174.900 -0.003 0.000 1.349 132 G CA -0.713 44.385 45.100 -0.002 0.000 0.953 132 G HN 0.537 nan 8.290 nan 0.000 0.559 133 Q N -1.037 118.762 119.800 -0.002 0.000 2.260 133 Q HA 0.462 4.806 4.340 0.006 0.000 0.238 133 Q C 0.857 176.856 176.000 -0.001 0.000 0.948 133 Q CA 0.327 56.128 55.803 -0.002 0.000 0.895 133 Q CB 1.495 30.231 28.738 -0.003 0.000 1.218 133 Q HN 1.402 nan 8.270 nan 0.000 0.470 134 G N 0.809 109.608 108.800 -0.001 0.000 2.160 134 G HA2 -0.277 3.686 3.960 0.006 0.000 0.251 134 G HA3 -0.277 3.686 3.960 0.006 0.000 0.251 134 G C -0.213 174.687 174.900 0.001 0.000 1.008 134 G CA 0.296 45.396 45.100 -0.000 0.000 0.724 134 G HN 0.427 nan 8.290 nan 0.000 0.514 135 M N -0.788 118.814 119.600 0.003 0.000 2.690 135 M HA 0.627 5.110 4.480 0.006 0.000 0.302 135 M C -0.350 175.956 176.300 0.011 0.000 1.234 135 M CA -0.796 54.508 55.300 0.007 0.000 0.853 135 M CB 2.402 35.006 32.600 0.006 0.000 1.748 135 M HN 0.235 nan 8.290 nan 0.000 0.469 136 E N 0.974 121.186 120.200 0.019 0.000 2.248 136 E HA 0.570 4.924 4.350 0.006 0.000 0.267 136 E C -1.947 174.671 176.600 0.030 0.000 0.877 136 E CA -0.694 55.721 56.400 0.024 0.000 0.759 136 E CB 2.067 31.787 29.700 0.033 0.000 1.182 136 E HN 0.454 nan 8.360 nan 0.000 0.418 137 V N 6.248 126.175 119.914 0.022 0.000 2.313 137 V HA 0.321 4.445 4.120 0.006 0.000 0.278 137 V C -0.022 176.086 176.094 0.023 0.000 1.017 137 V CA -0.539 61.775 62.300 0.024 0.000 0.823 137 V CB 0.841 32.671 31.823 0.011 0.000 1.010 137 V HN 0.671 nan 8.190 nan 0.000 0.443 138 I N 5.878 126.460 120.570 0.020 0.000 2.352 138 I HA 0.283 4.456 4.170 0.006 0.000 0.290 138 I C -0.139 175.986 176.117 0.012 0.000 1.036 138 I CA -0.176 61.126 61.300 0.003 0.000 1.336 138 I CB 0.990 38.962 38.000 -0.047 0.000 1.407 138 I HN 0.365 nan 8.210 nan 0.000 0.497 139 L N 7.034 128.273 121.223 0.027 0.000 2.268 139 L HA 0.424 4.767 4.340 0.006 0.000 0.289 139 L C 0.701 177.595 176.870 0.041 0.000 1.064 139 L CA -0.183 54.684 54.840 0.045 0.000 0.824 139 L CB 0.964 43.057 42.059 0.058 0.000 1.202 139 L HN 0.719 nan 8.230 nan 0.000 0.433 140 A N 1.932 124.771 122.820 0.031 0.000 2.827 140 A HA 0.311 4.634 4.320 0.006 0.000 0.300 140 A C 0.756 178.348 177.584 0.013 0.000 1.237 140 A CA -0.398 51.645 52.037 0.010 0.000 0.964 140 A CB -0.232 18.758 19.000 -0.016 0.000 1.143 140 A HN 0.661 nan 8.150 nan 0.000 0.554 141 T N -2.820 111.753 114.554 0.032 0.000 2.788 141 T HA 0.529 4.883 4.350 0.006 0.000 0.287 141 T C 1.094 175.791 174.700 -0.006 0.000 1.007 141 T CA 0.064 62.179 62.100 0.024 0.000 1.005 141 T CB 0.919 69.816 68.868 0.048 0.000 1.012 141 T HN 0.640 nan 8.240 nan 0.000 0.530 142 G N 0.051 108.839 108.800 -0.019 0.000 2.504 142 G HA2 0.320 4.284 3.960 0.006 0.000 0.291 142 G HA3 0.320 4.284 3.960 0.006 0.000 0.291 142 G C 0.798 175.651 174.900 -0.078 0.000 1.345 142 G CA 0.366 45.435 45.100 -0.051 0.000 1.090 142 G HN 1.342 nan 8.290 nan 0.000 0.591 143 T N -3.555 110.932 114.554 -0.111 0.000 3.209 143 T HA 0.299 4.652 4.350 0.006 0.000 0.295 143 T C 0.901 175.579 174.700 -0.038 0.000 0.977 143 T CA 0.564 62.567 62.100 -0.162 0.000 0.922 143 T CB -0.351 68.275 68.868 -0.404 0.000 1.152 143 T HN 0.847 nan 8.240 nan 0.000 0.527 144 T N 0.304 114.848 114.554 -0.016 0.000 2.732 144 T HA 0.394 4.747 4.350 0.006 0.000 0.287 144 T C 1.857 176.578 174.700 0.035 0.000 0.993 144 T CA -0.036 62.068 62.100 0.006 0.000 0.966 144 T CB 0.903 69.769 68.868 -0.004 0.000 1.047 144 T HN 0.362 nan 8.240 nan 0.000 0.527 145 V N -0.973 118.961 119.914 0.034 0.000 2.720 145 V HA -0.081 4.042 4.120 0.006 0.000 0.256 145 V C 2.254 178.369 176.094 0.036 0.000 1.082 145 V CA 1.355 63.679 62.300 0.041 0.000 1.101 145 V CB -1.122 30.719 31.823 0.029 0.000 0.693 145 V HN 0.745 nan 8.190 nan 0.000 0.479 146 E N 2.127 122.340 120.200 0.023 0.000 2.015 146 E HA -0.044 4.310 4.350 0.006 0.000 0.191 146 E C 2.401 179.018 176.600 0.028 0.000 0.991 146 E CA 1.703 58.113 56.400 0.016 0.000 0.802 146 E CB -1.104 28.597 29.700 0.002 0.000 0.759 146 E HN 0.634 nan 8.360 nan 0.000 0.447 147 G N 1.486 110.303 108.800 0.029 0.000 2.422 147 G HA2 -0.281 3.683 3.960 0.006 0.000 0.218 147 G HA3 -0.281 3.683 3.960 0.006 0.000 0.218 147 G C 1.420 176.367 174.900 0.079 0.000 1.146 147 G CA 1.000 46.124 45.100 0.040 0.000 0.769 147 G HN 0.185 nan 8.290 nan 0.000 0.547 148 D N 0.787 121.248 120.400 0.102 0.000 2.117 148 D HA 0.009 4.653 4.640 0.006 0.000 0.197 148 D C 2.779 179.139 176.300 0.100 0.000 0.987 148 D CA 1.238 55.324 54.000 0.143 0.000 0.829 148 D CB -0.325 40.568 40.800 0.156 0.000 0.961 148 D HN 0.234 nan 8.370 nan 0.000 0.460 149 A N -0.432 122.434 122.820 0.077 0.000 1.873 149 A HA -0.119 4.204 4.320 0.006 0.000 0.215 149 A C 2.352 179.995 177.584 0.099 0.000 1.186 149 A CA 2.217 54.297 52.037 0.072 0.000 0.616 149 A CB -0.966 18.061 19.000 0.045 0.000 0.823 149 A HN 0.294 nan 8.150 nan 0.000 0.442 150 T N 0.742 115.346 114.554 0.084 0.000 2.684 150 T HA -0.113 4.240 4.350 0.006 0.000 0.267 150 T C 2.222 177.019 174.700 0.160 0.000 1.036 150 T CA 1.856 64.022 62.100 0.109 0.000 1.148 150 T CB -0.621 68.292 68.868 0.074 0.000 0.863 150 T HN 0.609 nan 8.240 nan 0.000 0.436 151 A N 1.551 124.443 122.820 0.121 0.000 1.865 151 A HA -0.043 4.281 4.320 0.006 0.000 0.217 151 A C 2.370 180.009 177.584 0.092 0.000 1.191 151 A CA 1.401 53.502 52.037 0.106 0.000 0.623 151 A CB -0.993 18.070 19.000 0.104 0.000 0.826 151 A HN 0.487 nan 8.150 nan 0.000 0.444 152 L N -2.119 119.159 121.223 0.091 0.000 2.131 152 L HA -0.198 4.145 4.340 0.006 0.000 0.210 152 L C 2.615 179.526 176.870 0.069 0.000 1.092 152 L CA 1.810 56.687 54.840 0.062 0.000 0.759 152 L CB -0.681 41.412 42.059 0.057 0.000 0.903 152 L HN 0.641 nan 8.230 nan 0.000 0.435 153 Y N 0.884 121.193 120.300 0.015 0.000 2.163 153 Y HA -0.211 4.342 4.550 0.006 0.000 0.288 153 Y C 2.374 178.281 175.900 0.012 0.000 1.136 153 Y CA 1.422 59.529 58.100 0.012 0.000 1.147 153 Y CB -0.183 38.284 38.460 0.012 0.000 0.987 153 Y HN -0.025 nan 8.280 nan 0.000 0.509 154 L N 0.225 121.473 121.223 0.042 0.000 2.046 154 L HA -0.267 4.076 4.340 0.006 0.000 0.208 154 L C 2.702 179.514 176.870 -0.097 0.000 1.077 154 L CA 1.898 56.720 54.840 -0.030 0.000 0.747 154 L CB -0.762 41.344 42.059 0.079 0.000 0.896 154 L HN 0.342 nan 8.230 nan 0.000 0.432 155 Q N 0.059 119.826 119.800 -0.055 0.000 2.030 155 Q HA -0.244 4.099 4.340 0.006 0.000 0.204 155 Q C 2.467 178.407 176.000 -0.099 0.000 0.986 155 Q CA 1.584 57.355 55.803 -0.055 0.000 0.843 155 Q CB 0.045 28.767 28.738 -0.027 0.000 0.904 155 Q HN 0.324 nan 8.270 nan 0.000 0.420 156 R N 0.328 120.744 120.500 -0.141 0.000 2.097 156 R HA -0.173 4.171 4.340 0.006 0.000 0.236 156 R C 2.451 178.630 176.300 -0.201 0.000 1.135 156 R CA 1.368 57.369 56.100 -0.164 0.000 0.934 156 R CB -1.199 28.982 30.300 -0.200 0.000 0.846 156 R HN 0.413 nan 8.270 nan 0.000 0.431 157 L N 0.739 121.765 121.223 -0.328 0.000 1.989 157 L HA -0.191 4.152 4.340 0.006 0.000 0.211 157 L C 2.484 179.267 176.870 -0.145 0.000 1.071 157 L CA 1.364 56.038 54.840 -0.276 0.000 0.749 157 L CB -0.339 41.496 42.059 -0.373 0.000 0.890 157 L HN 0.185 nan 8.230 nan 0.000 0.431 158 L N -0.895 120.257 121.223 -0.118 0.000 2.275 158 L HA -0.186 4.157 4.340 0.006 0.000 0.215 158 L C 2.375 179.212 176.870 -0.056 0.000 1.119 158 L CA 0.440 55.238 54.840 -0.070 0.000 0.790 158 L CB -0.534 41.493 42.059 -0.052 0.000 0.919 158 L HN 0.295 nan 8.230 nan 0.000 0.443 159 E N 1.477 121.640 120.200 -0.063 0.000 2.095 159 E HA -0.238 4.116 4.350 0.006 0.000 0.212 159 E C -0.482 176.095 176.600 -0.037 0.000 1.044 159 E CA 2.363 58.735 56.400 -0.047 0.000 0.857 159 E CB -1.316 28.353 29.700 -0.052 0.000 0.764 159 E HN 0.293 nan 8.360 nan 0.000 0.462 160 P HA -0.148 nan 4.420 nan 0.000 0.218 160 P C 0.038 177.324 177.300 -0.023 0.000 1.146 160 P CA 0.885 63.968 63.100 -0.029 0.000 0.813 160 P CB -0.060 31.621 31.700 -0.031 0.000 0.778 161 L N -0.447 120.761 121.223 -0.025 0.000 2.436 161 L HA 0.338 4.682 4.340 0.006 0.000 0.265 161 L C 1.947 178.807 176.870 -0.016 0.000 1.168 161 L CA 0.371 55.200 54.840 -0.019 0.000 0.815 161 L CB -0.283 41.764 42.059 -0.020 0.000 1.109 161 L HN -0.143 nan 8.230 nan 0.000 0.462 162 G N 0.841 109.634 108.800 -0.011 0.000 3.414 162 G HA2 0.413 4.376 3.960 0.006 0.000 0.258 162 G HA3 0.413 4.376 3.960 0.006 0.000 0.258 162 G C 0.267 175.162 174.900 -0.007 0.000 1.348 162 G CA 0.339 45.433 45.100 -0.009 0.000 1.319 162 G HN 0.728 nan 8.290 nan 0.000 0.555 163 A N -0.173 122.642 122.820 -0.009 0.000 2.294 163 A HA 0.853 5.176 4.320 0.006 0.000 0.330 163 A C 0.454 178.036 177.584 -0.004 0.000 1.133 163 A CA -0.148 51.886 52.037 -0.005 0.000 0.836 163 A CB 1.090 20.087 19.000 -0.004 0.000 1.190 163 A HN 0.879 nan 8.150 nan 0.000 0.492 164 A N 1.137 123.957 122.820 0.001 0.000 2.362 164 A HA 0.579 4.902 4.320 0.006 0.000 0.276 164 A C -0.205 177.381 177.584 0.004 0.000 1.153 164 A CA -0.115 51.923 52.037 0.002 0.000 0.813 164 A CB -0.325 18.679 19.000 0.006 0.000 1.081 164 A HN 0.662 nan 8.150 nan 0.000 0.507 165 I N 2.635 123.205 120.570 0.001 0.000 2.377 165 I HA 0.430 4.603 4.170 0.006 0.000 0.293 165 I C 0.404 176.526 176.117 0.007 0.000 0.987 165 I CA -0.105 61.197 61.300 0.003 0.000 1.185 165 I CB 1.997 39.994 38.000 -0.005 0.000 1.341 165 I HN 0.778 nan 8.210 nan 0.000 0.455 166 S N 5.490 121.198 115.700 0.014 0.000 2.595 166 S HA 0.814 5.288 4.470 0.006 0.000 0.281 166 S C -0.829 173.788 174.600 0.028 0.000 1.117 166 S CA -0.998 57.213 58.200 0.019 0.000 0.873 166 S CB 2.670 65.882 63.200 0.020 0.000 1.108 166 S HN 0.599 nan 8.310 nan 0.000 0.477 167 R N 0.977 121.501 120.500 0.040 0.000 2.740 167 R HA 0.658 5.002 4.340 0.006 0.000 0.282 167 R C -0.204 176.146 176.300 0.084 0.000 0.969 167 R CA -1.124 55.018 56.100 0.071 0.000 0.918 167 R CB 0.836 31.189 30.300 0.088 0.000 1.175 167 R HN 0.916 nan 8.270 nan 0.000 0.464 168 I N 1.081 121.705 120.570 0.090 0.000 2.938 168 I HA 0.394 4.567 4.170 0.006 0.000 0.285 168 I C 0.113 176.316 176.117 0.143 0.000 1.182 168 I CA -0.625 60.718 61.300 0.072 0.000 1.388 168 I CB 0.928 38.941 38.000 0.022 0.000 1.390 168 I HN 0.687 nan 8.210 nan 0.000 0.600 169 A N 4.847 127.732 122.820 0.108 0.000 2.444 169 A HA 0.285 4.608 4.320 0.006 0.000 0.273 169 A C -0.628 177.070 177.584 0.190 0.000 1.136 169 A CA -0.137 51.989 52.037 0.149 0.000 0.799 169 A CB -0.520 18.531 19.000 0.085 0.000 1.081 169 A HN 0.556 nan 8.150 nan 0.000 0.509 170 Y N 1.622 121.924 120.300 0.004 0.000 2.425 170 Y HA 0.446 5.000 4.550 0.006 0.000 0.331 170 Y C 1.180 177.083 175.900 0.006 0.000 1.157 170 Y CA 0.940 59.043 58.100 0.005 0.000 1.372 170 Y CB 0.965 39.428 38.460 0.005 0.000 1.253 170 Y HN 0.990 nan 8.280 nan 0.000 0.536 171 G N 0.333 109.197 108.800 0.106 0.000 2.349 171 G HA2 0.402 4.366 3.960 0.006 0.000 0.294 171 G HA3 0.402 4.366 3.960 0.006 0.000 0.294 171 G C -1.463 173.460 174.900 0.038 0.000 1.380 171 G CA -0.544 44.599 45.100 0.073 0.000 0.811 171 G HN 0.723 nan 8.290 nan 0.000 0.519 172 V N -0.225 119.710 119.914 0.035 0.000 2.740 172 V HA 0.627 4.750 4.120 0.006 0.000 0.303 172 V C -1.434 174.672 176.094 0.019 0.000 1.054 172 V CA -1.088 61.228 62.300 0.027 0.000 1.106 172 V CB 0.454 32.294 31.823 0.029 0.000 0.957 172 V HN 0.726 nan 8.190 nan 0.000 0.486 173 P HA 0.353 nan 4.420 nan 0.000 0.276 173 P C -0.439 176.869 177.300 0.013 0.000 1.252 173 P CA -0.460 62.645 63.100 0.008 0.000 0.802 173 P CB 1.058 32.759 31.700 0.002 0.000 1.035 174 V N 0.580 120.500 119.914 0.010 0.000 2.572 174 V HA 0.390 4.514 4.120 0.006 0.000 0.291 174 V C 1.459 177.560 176.094 0.012 0.000 1.039 174 V CA 1.028 63.335 62.300 0.012 0.000 1.055 174 V CB -0.315 31.514 31.823 0.010 0.000 0.969 174 V HN 1.088 nan 8.190 nan 0.000 0.482 175 G N 3.110 111.919 108.800 0.015 0.000 2.203 175 G HA2 0.051 4.014 3.960 0.006 0.000 0.231 175 G HA3 0.051 4.014 3.960 0.006 0.000 0.231 175 G C 0.160 175.073 174.900 0.022 0.000 1.058 175 G CA -0.139 44.969 45.100 0.015 0.000 0.781 175 G HN 1.445 nan 8.290 nan 0.000 0.496 176 G N -1.084 107.736 108.800 0.034 0.000 2.680 176 G HA2 0.957 4.920 3.960 0.006 0.000 0.290 176 G HA3 0.957 4.920 3.960 0.006 0.000 0.290 176 G C -0.310 174.630 174.900 0.068 0.000 1.355 176 G CA 0.396 45.529 45.100 0.056 0.000 0.903 176 G HN 1.600 nan 8.290 nan 0.000 0.474 177 S N -0.280 115.484 115.700 0.107 0.000 2.536 177 S HA 0.450 4.923 4.470 0.006 0.000 0.298 177 S C 1.262 175.899 174.600 0.062 0.000 1.083 177 S CA -0.853 57.398 58.200 0.085 0.000 0.995 177 S CB 1.767 65.032 63.200 0.109 0.000 1.058 177 S HN 0.490 nan 8.310 nan 0.000 0.488 178 L N 0.417 121.650 121.223 0.016 0.000 2.089 178 L HA -0.183 4.160 4.340 0.006 0.000 0.213 178 L C 2.737 179.568 176.870 -0.064 0.000 1.079 178 L CA 1.952 56.786 54.840 -0.011 0.000 0.758 178 L CB -0.847 41.201 42.059 -0.019 0.000 0.891 178 L HN 0.789 nan 8.230 nan 0.000 0.433 179 E N 0.312 120.426 120.200 -0.143 0.000 2.130 179 E HA -0.221 4.132 4.350 0.006 0.000 0.196 179 E C 1.429 177.740 176.600 -0.483 0.000 0.998 179 E CA 1.694 57.881 56.400 -0.356 0.000 0.806 179 E CB -0.200 29.168 29.700 -0.554 0.000 0.738 179 E HN 0.600 nan 8.360 nan 0.000 0.459 180 Y N -0.719 119.582 120.300 0.002 0.000 2.524 180 Y HA 0.276 4.826 4.550 0.001 0.000 0.266 180 Y C 0.051 175.953 175.900 0.002 0.000 1.180 180 Y CA -0.103 57.998 58.100 0.001 0.000 1.244 180 Y CB 0.599 39.059 38.460 0.000 0.000 1.125 180 Y HN -0.218 nan 8.280 nan 0.000 0.524 181 T N 1.246 115.841 114.554 0.069 0.000 2.806 181 T HA 0.009 4.363 4.350 0.006 0.000 0.290 181 T C -0.165 174.554 174.700 0.031 0.000 0.966 181 T CA -0.791 61.341 62.100 0.053 0.000 1.060 181 T CB 0.891 69.782 68.868 0.038 0.000 0.927 181 T HN 0.197 nan 8.240 nan 0.000 0.485 182 D N 2.125 122.546 120.400 0.035 0.000 2.478 182 D HA -0.058 4.585 4.640 0.006 0.000 0.234 182 D C 0.836 177.149 176.300 0.022 0.000 1.154 182 D CA 0.008 54.025 54.000 0.027 0.000 0.874 182 D CB 0.944 41.761 40.800 0.028 0.000 1.198 182 D HN 0.449 nan 8.370 nan 0.000 0.455 183 E N 2.120 122.330 120.200 0.016 0.000 2.038 183 E HA -0.155 4.199 4.350 0.006 0.000 0.195 183 E C 1.955 178.568 176.600 0.022 0.000 1.000 183 E CA 1.059 57.467 56.400 0.013 0.000 0.803 183 E CB -0.357 29.348 29.700 0.009 0.000 0.750 183 E HN 0.390 nan 8.360 nan 0.000 0.448 184 V N 0.900 120.832 119.914 0.030 0.000 2.594 184 V HA -0.243 3.881 4.120 0.006 0.000 0.253 184 V C 2.111 178.242 176.094 0.061 0.000 1.069 184 V CA 2.038 64.363 62.300 0.043 0.000 1.082 184 V CB -0.824 31.029 31.823 0.050 0.000 0.680 184 V HN 0.320 nan 8.190 nan 0.000 0.469 185 T N 0.271 114.859 114.554 0.057 0.000 2.701 185 T HA -0.089 4.264 4.350 0.006 0.000 0.263 185 T C 1.936 176.670 174.700 0.056 0.000 1.040 185 T CA 1.451 63.591 62.100 0.067 0.000 1.147 185 T CB -0.280 68.615 68.868 0.046 0.000 0.865 185 T HN 0.267 nan 8.240 nan 0.000 0.426 186 L N 0.616 121.861 121.223 0.037 0.000 2.021 186 L HA -0.149 4.194 4.340 0.006 0.000 0.215 186 L C 2.927 179.813 176.870 0.026 0.000 1.074 186 L CA 1.640 56.496 54.840 0.027 0.000 0.760 186 L CB -0.999 41.068 42.059 0.014 0.000 0.889 186 L HN 0.406 nan 8.230 nan 0.000 0.433 187 G N -0.897 107.918 108.800 0.025 0.000 2.462 187 G HA2 -0.220 3.743 3.960 0.006 0.000 0.220 187 G HA3 -0.220 3.743 3.960 0.006 0.000 0.220 187 G C 1.739 176.652 174.900 0.021 0.000 1.121 187 G CA 0.300 45.411 45.100 0.018 0.000 0.758 187 G HN 0.259 nan 8.290 nan 0.000 0.559 188 R N 0.191 120.715 120.500 0.041 0.000 2.112 188 R HA 0.183 4.527 4.340 0.006 0.000 0.216 188 R C 2.922 179.253 176.300 0.051 0.000 1.080 188 R CA 0.902 57.031 56.100 0.047 0.000 0.996 188 R CB -0.510 29.858 30.300 0.113 0.000 0.902 188 R HN 0.315 nan 8.270 nan 0.000 0.449 189 A N 1.314 124.167 122.820 0.056 0.000 2.067 189 A HA -0.079 4.245 4.320 0.006 0.000 0.219 189 A C 2.113 179.715 177.584 0.029 0.000 1.158 189 A CA 0.878 52.942 52.037 0.046 0.000 0.661 189 A CB -0.319 18.706 19.000 0.041 0.000 0.801 189 A HN 0.191 nan 8.150 nan 0.000 0.452 190 L N -0.472 120.764 121.223 0.022 0.000 2.071 190 L HA -0.089 4.254 4.340 0.006 0.000 0.201 190 L C 2.997 179.872 176.870 0.008 0.000 1.076 190 L CA 1.875 56.722 54.840 0.013 0.000 0.755 190 L CB -0.485 41.580 42.059 0.009 0.000 0.915 190 L HN 0.599 nan 8.230 nan 0.000 0.445 191 T N -3.529 111.027 114.554 0.004 0.000 2.881 191 T HA -0.093 4.260 4.350 0.006 0.000 0.270 191 T C 1.436 176.133 174.700 -0.004 0.000 1.068 191 T CA 0.989 63.086 62.100 -0.004 0.000 1.131 191 T CB -0.630 68.229 68.868 -0.014 0.000 0.871 191 T HN 0.407 nan 8.240 nan 0.000 0.479 192 G N 2.039 110.842 108.800 0.004 0.000 3.371 192 G HA2 0.235 4.198 3.960 0.006 0.000 0.248 192 G HA3 0.235 4.198 3.960 0.006 0.000 0.248 192 G C 0.450 175.359 174.900 0.015 0.000 1.161 192 G CA -0.935 44.170 45.100 0.008 0.000 0.796 192 G HN 0.786 nan 8.290 nan 0.000 0.539 193 R N 0.229 120.736 120.500 0.012 0.000 2.640 193 R HA 0.195 4.538 4.340 0.006 0.000 0.270 193 R C -0.673 175.633 176.300 0.011 0.000 1.024 193 R CA 0.100 56.208 56.100 0.013 0.000 1.085 193 R CB 0.210 30.516 30.300 0.010 0.000 0.963 193 R HN 0.236 nan 8.270 nan 0.000 0.426 194 Q N 1.387 121.195 119.800 0.013 0.000 2.230 194 Q HA 0.232 4.575 4.340 0.006 0.000 0.253 194 Q C -0.489 175.517 176.000 0.010 0.000 0.919 194 Q CA -0.851 54.959 55.803 0.012 0.000 0.908 194 Q CB 1.840 30.587 28.738 0.015 0.000 1.245 194 Q HN 0.752 nan 8.270 nan 0.000 0.437 195 T N -1.733 112.826 114.554 0.008 0.000 2.761 195 T HA 0.233 4.587 4.350 0.006 0.000 0.296 195 T C 0.970 175.674 174.700 0.008 0.000 0.934 195 T CA -0.742 61.362 62.100 0.007 0.000 1.091 195 T CB 0.694 69.565 68.868 0.005 0.000 0.896 195 T HN 0.525 nan 8.240 nan 0.000 0.515 196 V N 0.288 120.206 119.914 0.007 0.000 3.506 196 V HA 0.332 4.455 4.120 0.006 0.000 0.263 196 V C 0.764 176.862 176.094 0.006 0.000 1.203 196 V CA 0.326 62.630 62.300 0.008 0.000 1.133 196 V CB -1.202 30.626 31.823 0.008 0.000 0.802 196 V HN 1.123 nan 8.190 nan 0.000 0.459 197 S N -0.406 115.297 115.700 0.006 0.000 2.548 197 S HA 0.572 5.045 4.470 0.006 0.000 0.278 197 S C -1.313 173.289 174.600 0.004 0.000 1.150 197 S CA -0.820 57.383 58.200 0.005 0.000 0.907 197 S CB 2.290 65.492 63.200 0.004 0.000 1.108 197 S HN 0.151 nan 8.310 nan 0.000 0.459 198 K N 3.502 123.904 120.400 0.003 0.000 2.307 198 K HA 0.533 4.857 4.320 0.006 0.000 0.263 198 K C -1.633 174.968 176.600 0.002 0.000 0.973 198 K CA -1.442 54.847 56.287 0.003 0.000 0.846 198 K CB 1.167 33.668 32.500 0.003 0.000 1.100 198 K HN 0.812 nan 8.250 nan 0.000 0.438 199 P HA 0.000 nan 4.420 nan 0.000 0.216 199 P CA 0.000 63.101 63.100 0.002 0.000 0.800 199 P CB 0.000 31.701 31.700 0.001 0.000 0.726