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 3b6a_1_D DATA FIRST_RESID 29 DATA SEQUENCE APLTQDRIVV TALGILDAEG LDALSMRRLA QELKTGHASL YAHVGNRDEL DATA SEQUENCE LDLVFDIVLT EVEVPEPEPG RWAEQVKEMC RSLRRMFLAH RDLARIAIDR DATA SEQUENCE VPLGPNGMVG MERTMNLLRS GGLHDELAAY GGDLLSTFVT AEALEQSSRN DATA SEQUENCE PGTXXXXXXA GVFADQLHGY LKSLPATSFP NLVHLAGPIT SLDSDRRFEL DATA SEQUENCE GLEIIIAGLL AGAGE 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.581 177.584 -0.005 0.000 1.274 29 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 29 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 30 P HA 0.176 nan 4.420 nan 0.000 0.253 30 P C -0.214 177.079 177.300 -0.012 0.000 1.159 30 P CA 0.350 63.450 63.100 -0.000 0.000 0.779 30 P CB 0.137 31.840 31.700 0.004 0.000 0.745 31 L N 4.134 125.345 121.223 -0.019 0.000 2.367 31 L HA 0.331 4.650 4.340 -0.035 0.000 0.275 31 L C 0.271 177.080 176.870 -0.102 0.000 1.129 31 L CA 0.997 55.800 54.840 -0.063 0.000 0.839 31 L CB 0.614 42.631 42.059 -0.070 0.000 1.133 31 L HN 0.471 nan 8.230 nan 0.000 0.453 32 T N 1.902 116.363 114.554 -0.155 0.000 2.883 32 T HA 0.226 4.555 4.350 -0.035 0.000 0.301 32 T C 0.423 174.979 174.700 -0.239 0.000 1.158 32 T CA -0.228 61.763 62.100 -0.180 0.000 1.007 32 T CB 1.667 70.514 68.868 -0.035 0.000 1.186 32 T HN 0.620 nan 8.240 nan 0.000 0.499 33 Q N 1.077 120.760 119.800 -0.195 0.000 2.112 33 Q HA -0.225 4.094 4.340 -0.035 0.000 0.206 33 Q C 0.846 176.810 176.000 -0.060 0.000 0.987 33 Q CA 2.459 58.199 55.803 -0.105 0.000 0.858 33 Q CB -0.571 28.204 28.738 0.062 0.000 0.905 33 Q HN 0.612 nan 8.270 nan 0.000 0.420 34 D N 0.057 120.435 120.400 -0.036 0.000 2.149 34 D HA -0.155 4.463 4.640 -0.035 0.000 0.198 34 D C 1.898 178.174 176.300 -0.040 0.000 0.990 34 D CA 1.388 55.370 54.000 -0.031 0.000 0.839 34 D CB -0.107 40.680 40.800 -0.020 0.000 0.948 34 D HN 0.160 nan 8.370 nan 0.000 0.460 35 R N 0.288 120.756 120.500 -0.054 0.000 2.115 35 R HA 0.091 4.410 4.340 -0.035 0.000 0.226 35 R C 1.992 178.259 176.300 -0.055 0.000 1.100 35 R CA 0.661 56.731 56.100 -0.050 0.000 0.980 35 R CB -0.508 29.760 30.300 -0.053 0.000 0.875 35 R HN 0.220 nan 8.270 nan 0.000 0.445 36 I N -0.051 120.471 120.570 -0.080 0.000 2.142 36 I HA -0.269 3.880 4.170 -0.035 0.000 0.240 36 I C 2.092 178.187 176.117 -0.037 0.000 1.078 36 I CA 1.656 62.915 61.300 -0.069 0.000 1.343 36 I CB -0.380 37.560 38.000 -0.099 0.000 1.046 36 I HN 0.114 nan 8.210 nan 0.000 0.405 37 V N -1.661 118.233 119.914 -0.033 0.000 2.970 37 V HA -0.077 4.022 4.120 -0.035 0.000 0.260 37 V C 2.098 178.179 176.094 -0.020 0.000 1.100 37 V CA 1.104 63.392 62.300 -0.020 0.000 1.122 37 V CB -0.316 31.496 31.823 -0.018 0.000 0.721 37 V HN 0.230 nan 8.190 nan 0.000 0.483 38 V N 1.495 121.396 119.914 -0.022 0.000 2.667 38 V HA -0.147 3.952 4.120 -0.035 0.000 0.252 38 V C 2.663 178.752 176.094 -0.008 0.000 1.065 38 V CA 2.451 64.742 62.300 -0.016 0.000 1.083 38 V CB -0.747 31.066 31.823 -0.016 0.000 0.692 38 V HN 0.711 nan 8.190 nan 0.000 0.468 39 T N 0.198 114.745 114.554 -0.010 0.000 2.894 39 T HA 0.024 4.352 4.350 -0.035 0.000 0.258 39 T C 2.090 176.791 174.700 0.001 0.000 1.043 39 T CA 1.180 63.277 62.100 -0.004 0.000 1.141 39 T CB -0.266 68.597 68.868 -0.008 0.000 0.873 39 T HN 0.508 nan 8.240 nan 0.000 0.449 40 A N 1.167 123.987 122.820 -0.000 0.000 1.972 40 A HA 0.079 4.377 4.320 -0.035 0.000 0.219 40 A C 2.218 179.808 177.584 0.009 0.000 1.169 40 A CA 1.072 53.112 52.037 0.006 0.000 0.635 40 A CB -0.714 18.290 19.000 0.007 0.000 0.810 40 A HN 0.441 nan 8.150 nan 0.000 0.446 41 L N -0.761 120.464 121.223 0.004 0.000 2.240 41 L HA 0.123 4.442 4.340 -0.035 0.000 0.211 41 L C 2.319 179.207 176.870 0.030 0.000 1.106 41 L CA 1.340 56.185 54.840 0.009 0.000 0.793 41 L CB -0.334 41.714 42.059 -0.019 0.000 0.927 41 L HN 0.321 nan 8.230 nan 0.000 0.446 42 G N 0.334 109.148 108.800 0.022 0.000 2.443 42 G HA2 -0.227 3.711 3.960 -0.035 0.000 0.219 42 G HA3 -0.227 3.711 3.960 -0.035 0.000 0.219 42 G C 1.406 176.320 174.900 0.025 0.000 1.131 42 G CA 1.042 46.158 45.100 0.027 0.000 0.775 42 G HN 0.606 nan 8.290 nan 0.000 0.547 43 I N -2.273 118.309 120.570 0.020 0.000 3.228 43 I HA 0.343 4.491 4.170 -0.035 0.000 0.279 43 I C 2.187 178.318 176.117 0.022 0.000 1.221 43 I CA 0.359 61.669 61.300 0.017 0.000 1.458 43 I CB -0.107 37.900 38.000 0.011 0.000 1.105 43 I HN 0.033 nan 8.210 nan 0.000 0.445 44 L N 0.794 122.034 121.223 0.029 0.000 2.056 44 L HA -0.116 4.203 4.340 -0.035 0.000 0.207 44 L C 2.160 179.059 176.870 0.050 0.000 1.078 44 L CA 1.609 56.470 54.840 0.036 0.000 0.749 44 L CB -0.456 41.626 42.059 0.038 0.000 0.901 44 L HN 0.294 nan 8.230 nan 0.000 0.433 45 D N -0.297 120.142 120.400 0.066 0.000 2.097 45 D HA -0.164 4.455 4.640 -0.035 0.000 0.197 45 D C 1.943 178.265 176.300 0.037 0.000 0.984 45 D CA 1.548 55.590 54.000 0.070 0.000 0.826 45 D CB 0.204 41.060 40.800 0.092 0.000 0.973 45 D HN 0.451 nan 8.370 nan 0.000 0.460 46 A N 0.118 122.955 122.820 0.028 0.000 2.123 46 A HA -0.041 4.257 4.320 -0.035 0.000 0.214 46 A C 1.834 179.425 177.584 0.011 0.000 1.152 46 A CA 0.900 52.947 52.037 0.016 0.000 0.728 46 A CB 0.220 19.228 19.000 0.013 0.000 0.814 46 A HN 0.154 nan 8.150 nan 0.000 0.464 47 E N -2.452 117.756 120.200 0.013 0.000 2.502 47 E HA 0.391 4.720 4.350 -0.035 0.000 0.206 47 E C 0.343 176.948 176.600 0.007 0.000 0.821 47 E CA 0.602 57.007 56.400 0.008 0.000 1.354 47 E CB 1.151 30.854 29.700 0.006 0.000 1.336 47 E HN 0.654 nan 8.360 nan 0.000 0.675 48 G N 1.296 110.104 108.800 0.012 0.000 2.653 48 G HA2 -0.082 3.857 3.960 -0.035 0.000 0.656 48 G HA3 -0.082 3.857 3.960 -0.035 0.000 0.656 48 G C 0.078 174.985 174.900 0.010 0.000 1.419 48 G CA -0.227 44.880 45.100 0.011 0.000 0.862 48 G HN 0.217 nan 8.290 nan 0.000 0.639 49 L N 1.030 122.261 121.223 0.013 0.000 2.011 49 L HA -0.153 4.166 4.340 -0.035 0.000 0.225 49 L C 2.030 178.902 176.870 0.002 0.000 1.084 49 L CA 3.301 58.147 54.840 0.010 0.000 0.791 49 L CB -0.547 41.516 42.059 0.007 0.000 0.898 49 L HN 0.699 nan 8.230 nan 0.000 0.440 50 D N -0.560 119.838 120.400 -0.003 0.000 2.271 50 D HA -0.137 4.481 4.640 -0.035 0.000 0.207 50 D C 1.823 178.119 176.300 -0.006 0.000 0.983 50 D CA 1.400 55.396 54.000 -0.007 0.000 0.878 50 D CB 0.055 40.849 40.800 -0.011 0.000 0.920 50 D HN 0.640 nan 8.370 nan 0.000 0.479 51 A N -0.008 122.810 122.820 -0.003 0.000 2.275 51 A HA 0.063 4.361 4.320 -0.035 0.000 0.212 51 A C 1.033 178.616 177.584 -0.001 0.000 1.201 51 A CA -0.287 51.748 52.037 -0.003 0.000 0.843 51 A CB 0.036 19.035 19.000 -0.002 0.000 0.873 51 A HN 0.145 nan 8.150 nan 0.000 0.492 52 L N 2.547 123.771 121.223 0.002 0.000 2.395 52 L HA 0.273 4.592 4.340 -0.035 0.000 0.268 52 L C 0.553 177.425 176.870 0.003 0.000 1.223 52 L CA -0.175 54.668 54.840 0.005 0.000 1.093 52 L CB -0.768 41.296 42.059 0.010 0.000 1.349 52 L HN 0.291 nan 8.230 nan 0.000 0.427 53 S N 3.368 119.068 115.700 -0.001 0.000 2.652 53 S HA 0.310 4.759 4.470 -0.035 0.000 0.270 53 S C 1.321 175.920 174.600 -0.002 0.000 1.243 53 S CA -0.841 57.355 58.200 -0.006 0.000 0.999 53 S CB 1.094 64.286 63.200 -0.014 0.000 0.973 53 S HN 0.529 nan 8.310 nan 0.000 0.544 54 M N 1.054 120.650 119.600 -0.007 0.000 2.117 54 M HA -0.072 4.387 4.480 -0.035 0.000 0.262 54 M C 2.270 178.564 176.300 -0.010 0.000 1.065 54 M CA 1.425 56.725 55.300 -0.000 0.000 1.114 54 M CB -1.411 31.178 32.600 -0.018 0.000 1.361 54 M HN 0.707 nan 8.290 nan 0.000 0.408 55 R N 0.178 120.659 120.500 -0.031 0.000 2.154 55 R HA -0.232 4.087 4.340 -0.035 0.000 0.236 55 R C 2.143 178.438 176.300 -0.008 0.000 1.121 55 R CA 2.121 58.205 56.100 -0.026 0.000 0.915 55 R CB -1.482 28.800 30.300 -0.030 0.000 0.856 55 R HN 0.322 nan 8.270 nan 0.000 0.431 56 R N 0.930 121.427 120.500 -0.006 0.000 2.143 56 R HA -0.199 4.119 4.340 -0.035 0.000 0.239 56 R C 2.424 178.727 176.300 0.005 0.000 1.126 56 R CA 1.999 58.099 56.100 -0.001 0.000 0.927 56 R CB -1.013 29.286 30.300 -0.001 0.000 0.860 56 R HN 0.233 nan 8.270 nan 0.000 0.433 57 L N 0.424 121.652 121.223 0.008 0.000 2.034 57 L HA -0.214 4.105 4.340 -0.035 0.000 0.217 57 L C 2.244 179.123 176.870 0.016 0.000 1.077 57 L CA 2.525 57.372 54.840 0.013 0.000 0.769 57 L CB -1.189 40.881 42.059 0.018 0.000 0.890 57 L HN 0.409 nan 8.230 nan 0.000 0.435 58 A N -1.104 121.729 122.820 0.023 0.000 1.883 58 A HA -0.319 3.980 4.320 -0.035 0.000 0.217 58 A C 2.299 179.895 177.584 0.020 0.000 1.186 58 A CA 1.951 54.007 52.037 0.031 0.000 0.624 58 A CB -0.839 18.187 19.000 0.043 0.000 0.822 58 A HN 0.728 nan 8.150 nan 0.000 0.444 59 Q N -0.465 119.343 119.800 0.013 0.000 2.045 59 Q HA -0.321 3.998 4.340 -0.035 0.000 0.206 59 Q C 1.978 177.982 176.000 0.007 0.000 0.991 59 Q CA 2.368 58.176 55.803 0.009 0.000 0.851 59 Q CB -0.284 28.456 28.738 0.005 0.000 0.911 59 Q HN 0.651 nan 8.270 nan 0.000 0.418 60 E N 0.284 120.487 120.200 0.006 0.000 2.070 60 E HA -0.166 4.162 4.350 -0.035 0.000 0.197 60 E C 1.821 178.422 176.600 0.001 0.000 1.004 60 E CA 1.591 57.993 56.400 0.003 0.000 0.805 60 E CB -0.154 29.548 29.700 0.002 0.000 0.744 60 E HN 0.466 nan 8.360 nan 0.000 0.451 61 L N 0.224 121.448 121.223 0.002 0.000 2.627 61 L HA 0.113 4.432 4.340 -0.035 0.000 0.233 61 L C 0.166 177.037 176.870 0.002 0.000 1.144 61 L CA 0.167 55.006 54.840 -0.003 0.000 0.892 61 L CB -0.192 41.861 42.059 -0.009 0.000 1.039 61 L HN 0.042 nan 8.230 nan 0.000 0.442 62 K N 0.391 120.795 120.400 0.006 0.000 3.148 62 K HA -0.167 4.132 4.320 -0.035 0.000 0.267 62 K C -0.185 176.423 176.600 0.014 0.000 0.996 62 K CA 0.505 56.797 56.287 0.009 0.000 0.737 62 K CB -1.788 30.716 32.500 0.006 0.000 1.308 62 K HN 0.250 nan 8.250 nan 0.000 0.470 63 T N -0.757 113.810 114.554 0.020 0.000 2.956 63 T HA 0.452 4.781 4.350 -0.035 0.000 0.312 63 T C 0.300 175.028 174.700 0.047 0.000 1.151 63 T CA -0.140 61.977 62.100 0.029 0.000 1.024 63 T CB 1.733 70.614 68.868 0.022 0.000 1.140 63 T HN 0.361 nan 8.240 nan 0.000 0.473 64 G N 0.200 109.033 108.800 0.056 0.000 2.716 64 G HA2 0.126 4.065 3.960 -0.035 0.000 0.251 64 G HA3 0.126 4.065 3.960 -0.035 0.000 0.251 64 G C 0.794 175.775 174.900 0.135 0.000 1.224 64 G CA -0.052 45.097 45.100 0.082 0.000 0.891 64 G HN 0.987 nan 8.290 nan 0.000 0.561 65 H N 0.469 119.561 119.070 0.036 0.000 2.421 65 H HA -0.117 4.418 4.556 -0.036 0.000 0.298 65 H C 2.576 177.960 175.328 0.092 0.000 1.087 65 H CA 1.145 57.225 56.048 0.054 0.000 1.330 65 H CB 0.085 29.855 29.762 0.013 0.000 1.388 65 H HN 0.516 nan 8.280 nan 0.000 0.526 66 A N 0.681 123.505 122.820 0.007 0.000 1.859 66 A HA -0.265 4.034 4.320 -0.035 0.000 0.218 66 A C 2.647 180.254 177.584 0.039 0.000 1.242 66 A CA 2.526 54.547 52.037 -0.026 0.000 0.661 66 A CB -1.280 17.726 19.000 0.010 0.000 0.842 66 A HN 0.500 nan 8.150 nan 0.000 0.455 67 S N -1.102 114.640 115.700 0.071 0.000 2.447 67 S HA -0.026 4.422 4.470 -0.035 0.000 0.233 67 S C 1.768 176.452 174.600 0.139 0.000 1.006 67 S CA 1.195 59.458 58.200 0.104 0.000 0.957 67 S CB -0.290 62.956 63.200 0.077 0.000 0.773 67 S HN 0.450 nan 8.310 nan 0.000 0.507 68 L N -0.235 121.065 121.223 0.128 0.000 2.127 68 L HA 0.133 4.452 4.340 -0.035 0.000 0.203 68 L C 1.956 178.937 176.870 0.185 0.000 1.080 68 L CA 1.308 56.230 54.840 0.136 0.000 0.768 68 L CB -0.379 41.774 42.059 0.156 0.000 0.924 68 L HN 0.308 nan 8.230 nan 0.000 0.444 69 Y N -0.063 120.267 120.300 0.050 0.000 2.509 69 Y HA -0.032 4.496 4.550 -0.036 0.000 0.293 69 Y C 2.198 178.106 175.900 0.013 0.000 1.133 69 Y CA 0.714 58.820 58.100 0.010 0.000 1.283 69 Y CB -0.247 38.090 38.460 -0.206 0.000 1.001 69 Y HN 0.264 nan 8.280 nan 0.000 0.555 70 A N 0.002 122.864 122.820 0.071 0.000 1.877 70 A HA -0.112 4.186 4.320 -0.035 0.000 0.216 70 A C 1.049 178.578 177.584 -0.093 0.000 1.186 70 A CA 1.404 53.436 52.037 -0.009 0.000 0.620 70 A CB -0.863 18.168 19.000 0.051 0.000 0.822 70 A HN 0.599 nan 8.150 nan 0.000 0.443 71 H N -2.775 116.240 119.070 -0.091 0.000 2.530 71 H HA 0.378 4.913 4.556 -0.036 0.000 0.342 71 H C 1.423 176.675 175.328 -0.127 0.000 1.312 71 H CA -0.344 55.647 56.048 -0.095 0.000 1.376 71 H CB 0.928 30.660 29.762 -0.050 0.000 1.692 71 H HN 0.649 nan 8.280 nan 0.000 0.622 72 V N -2.340 117.598 119.914 0.040 0.000 0.913 72 V HA -0.389 3.710 4.120 -0.035 0.000 0.043 72 V C 0.972 177.012 176.094 -0.090 0.000 2.373 72 V CA 2.611 64.903 62.300 -0.012 0.000 3.346 72 V CB -2.108 29.727 31.823 0.021 0.000 1.319 72 V HN 1.647 nan 8.190 nan 0.000 1.043 73 G N 1.563 110.202 108.800 -0.267 0.000 2.543 73 G HA2 -0.306 3.632 3.960 -0.035 0.000 0.286 73 G HA3 -0.306 3.632 3.960 -0.035 0.000 0.286 73 G C -0.109 174.746 174.900 -0.074 0.000 1.153 73 G CA 1.223 46.013 45.100 -0.518 0.000 0.968 73 G HN 2.521 nan 8.290 nan 0.000 0.544 74 N N -0.584 118.193 118.700 0.129 0.000 2.518 74 N HA 0.587 5.305 4.740 -0.035 0.000 0.284 74 N C 1.166 176.753 175.510 0.128 0.000 1.230 74 N CA 0.246 53.446 53.050 0.250 0.000 0.941 74 N CB 0.969 39.612 38.487 0.261 0.000 1.219 74 N HN 0.836 nan 8.380 nan 0.000 0.560 75 R N -0.323 120.243 120.500 0.109 0.000 2.153 75 R HA -0.283 4.036 4.340 -0.035 0.000 0.252 75 R C 0.203 176.531 176.300 0.047 0.000 1.158 75 R CA 2.467 58.605 56.100 0.063 0.000 0.975 75 R CB -0.462 29.863 30.300 0.042 0.000 0.871 75 R HN 0.749 nan 8.270 nan 0.000 0.450 76 D N -0.614 119.816 120.400 0.049 0.000 2.120 76 D HA -0.082 4.536 4.640 -0.035 0.000 0.202 76 D C 1.631 177.951 176.300 0.033 0.000 0.972 76 D CA 1.383 55.403 54.000 0.034 0.000 0.837 76 D CB 0.084 40.902 40.800 0.030 0.000 0.989 76 D HN 0.399 nan 8.370 nan 0.000 0.469 77 E N 0.170 120.393 120.200 0.038 0.000 2.265 77 E HA -0.146 4.182 4.350 -0.035 0.000 0.196 77 E C 1.924 178.540 176.600 0.026 0.000 0.996 77 E CA 0.317 56.733 56.400 0.026 0.000 0.832 77 E CB -0.042 29.665 29.700 0.012 0.000 0.756 77 E HN 0.248 nan 8.360 nan 0.000 0.491 78 L N 0.564 121.806 121.223 0.032 0.000 2.109 78 L HA -0.100 4.219 4.340 -0.035 0.000 0.207 78 L C 1.917 178.808 176.870 0.036 0.000 1.086 78 L CA 1.353 56.211 54.840 0.031 0.000 0.760 78 L CB -0.130 41.952 42.059 0.038 0.000 0.910 78 L HN 0.051 nan 8.230 nan 0.000 0.437 79 L N -0.259 120.987 121.223 0.038 0.000 2.017 79 L HA -0.207 4.112 4.340 -0.035 0.000 0.208 79 L C 2.361 179.279 176.870 0.079 0.000 1.073 79 L CA 1.438 56.305 54.840 0.044 0.000 0.745 79 L CB -1.077 40.995 42.059 0.022 0.000 0.894 79 L HN 0.275 nan 8.230 nan 0.000 0.432 80 D N 0.396 120.840 120.400 0.073 0.000 2.157 80 D HA -0.230 4.389 4.640 -0.035 0.000 0.191 80 D C 2.282 178.650 176.300 0.113 0.000 1.004 80 D CA 1.626 55.692 54.000 0.110 0.000 0.854 80 D CB -0.390 40.453 40.800 0.073 0.000 0.936 80 D HN 0.302 nan 8.370 nan 0.000 0.446 81 L N 0.321 121.581 121.223 0.062 0.000 2.083 81 L HA -0.139 4.180 4.340 -0.035 0.000 0.209 81 L C 2.662 179.547 176.870 0.026 0.000 1.083 81 L CA 0.527 55.386 54.840 0.032 0.000 0.752 81 L CB -0.550 41.519 42.059 0.016 0.000 0.899 81 L HN -0.076 nan 8.230 nan 0.000 0.433 82 V N -0.368 119.573 119.914 0.044 0.000 2.287 82 V HA -0.312 3.787 4.120 -0.035 0.000 0.248 82 V C 2.335 178.460 176.094 0.051 0.000 1.053 82 V CA 1.991 64.308 62.300 0.029 0.000 1.027 82 V CB -0.687 31.159 31.823 0.039 0.000 0.646 82 V HN 0.306 nan 8.190 nan 0.000 0.447 83 F N 1.551 121.467 119.950 -0.056 0.000 2.102 83 F HA -0.201 4.310 4.527 -0.027 0.000 0.298 83 F C 2.127 177.882 175.800 -0.075 0.000 1.105 83 F CA 2.139 60.101 58.000 -0.063 0.000 1.239 83 F CB -0.579 38.408 39.000 -0.022 0.000 0.991 83 F HN 0.271 nan 8.300 nan 0.000 0.474 84 D N -0.405 119.950 120.400 -0.075 0.000 2.264 84 D HA -0.150 4.469 4.640 -0.035 0.000 0.208 84 D C 2.203 178.398 176.300 -0.175 0.000 0.966 84 D CA 0.816 54.711 54.000 -0.175 0.000 0.864 84 D CB -0.175 40.588 40.800 -0.062 0.000 0.933 84 D HN 0.376 nan 8.370 nan 0.000 0.499 85 I N -0.405 120.087 120.570 -0.130 0.000 2.406 85 I HA -0.160 3.989 4.170 -0.035 0.000 0.249 85 I C 2.017 178.035 176.117 -0.165 0.000 1.122 85 I CA 0.642 61.870 61.300 -0.120 0.000 1.431 85 I CB 0.136 38.087 38.000 -0.082 0.000 1.087 85 I HN 0.035 nan 8.210 nan 0.000 0.424 86 V N -1.789 117.989 119.914 -0.227 0.000 2.591 86 V HA -0.130 3.969 4.120 -0.035 0.000 0.249 86 V C 2.198 178.121 176.094 -0.285 0.000 1.053 86 V CA 1.068 63.206 62.300 -0.270 0.000 1.068 86 V CB -1.169 30.430 31.823 -0.373 0.000 0.689 86 V HN 0.317 nan 8.190 nan 0.000 0.462 87 L N 2.096 123.085 121.223 -0.389 0.000 2.556 87 L HA -0.154 4.164 4.340 -0.035 0.000 0.230 87 L C 2.742 179.477 176.870 -0.225 0.000 1.163 87 L CA 1.783 56.396 54.840 -0.378 0.000 0.819 87 L CB -0.909 40.870 42.059 -0.467 0.000 0.939 87 L HN 0.709 nan 8.230 nan 0.000 0.452 88 T N -4.423 110.025 114.554 -0.176 0.000 3.007 88 T HA -0.174 4.155 4.350 -0.035 0.000 0.270 88 T C 1.405 176.049 174.700 -0.092 0.000 1.107 88 T CA 0.846 62.877 62.100 -0.115 0.000 1.118 88 T CB -0.161 68.653 68.868 -0.089 0.000 0.889 88 T HN 0.420 nan 8.240 nan 0.000 0.506 89 E N 0.766 120.906 120.200 -0.102 0.000 2.482 89 E HA 0.116 4.445 4.350 -0.035 0.000 0.196 89 E C -0.133 176.426 176.600 -0.069 0.000 1.047 89 E CA -0.117 56.243 56.400 -0.067 0.000 0.869 89 E CB 0.200 29.875 29.700 -0.041 0.000 0.836 89 E HN 0.438 nan 8.360 nan 0.000 0.520 90 V N 1.823 121.683 119.914 -0.091 0.000 2.481 90 V HA 0.165 4.264 4.120 -0.035 0.000 0.286 90 V C 0.044 176.105 176.094 -0.055 0.000 1.042 90 V CA -0.448 61.807 62.300 -0.075 0.000 0.928 90 V CB 1.401 33.166 31.823 -0.096 0.000 0.986 90 V HN 0.049 nan 8.190 nan 0.000 0.462 91 E N 3.242 123.419 120.200 -0.038 0.000 2.593 91 E HA 0.314 4.643 4.350 -0.035 0.000 0.232 91 E C -1.239 175.345 176.600 -0.026 0.000 1.026 91 E CA -0.516 55.866 56.400 -0.030 0.000 0.772 91 E CB 1.913 31.599 29.700 -0.024 0.000 1.310 91 E HN 0.470 nan 8.360 nan 0.000 0.413 92 V N 4.528 124.425 119.914 -0.028 0.000 2.439 92 V HA 0.133 4.232 4.120 -0.035 0.000 0.271 92 V C -1.479 174.602 176.094 -0.023 0.000 1.040 92 V CA -0.975 61.309 62.300 -0.028 0.000 1.002 92 V CB -0.197 31.611 31.823 -0.025 0.000 1.000 92 V HN 0.495 nan 8.190 nan 0.000 0.477 93 P HA 0.362 nan 4.420 nan 0.000 0.281 93 P C -0.638 176.656 177.300 -0.009 0.000 1.264 93 P CA -0.777 62.313 63.100 -0.018 0.000 0.824 93 P CB 1.068 32.755 31.700 -0.021 0.000 1.092 94 E N 1.714 121.913 120.200 -0.001 0.000 2.324 94 E HA 0.210 4.539 4.350 -0.035 0.000 0.271 94 E C -2.092 174.518 176.600 0.017 0.000 1.028 94 E CA -1.889 54.516 56.400 0.009 0.000 0.890 94 E CB -0.495 29.210 29.700 0.009 0.000 1.004 94 E HN 0.250 nan 8.360 nan 0.000 0.431 95 P HA 0.033 nan 4.420 nan 0.000 0.264 95 P C -1.163 176.170 177.300 0.055 0.000 1.193 95 P CA 0.379 63.514 63.100 0.057 0.000 0.763 95 P CB 0.563 32.314 31.700 0.085 0.000 0.810 96 E N 3.776 124.013 120.200 0.063 0.000 2.256 96 E HA 0.327 4.656 4.350 -0.035 0.000 0.268 96 E C -2.316 174.323 176.600 0.066 0.000 0.877 96 E CA -2.468 53.963 56.400 0.052 0.000 0.757 96 E CB 0.793 30.514 29.700 0.035 0.000 1.183 96 E HN 0.303 nan 8.360 nan 0.000 0.418 97 P HA -0.183 nan 4.420 nan 0.000 0.258 97 P C 0.795 178.129 177.300 0.055 0.000 1.136 97 P CA 1.677 64.805 63.100 0.048 0.000 0.761 97 P CB 0.153 31.872 31.700 0.032 0.000 0.724 98 G N 3.828 112.667 108.800 0.065 0.000 2.377 98 G HA2 -0.379 3.560 3.960 -0.035 0.000 0.250 98 G HA3 -0.379 3.560 3.960 -0.035 0.000 0.250 98 G C 1.001 175.959 174.900 0.098 0.000 1.039 98 G CA 0.356 45.496 45.100 0.067 0.000 0.625 98 G HN 0.568 nan 8.290 nan 0.000 0.526 99 R N -0.899 119.665 120.500 0.105 0.000 2.393 99 R HA 0.276 4.595 4.340 -0.035 0.000 0.244 99 R C 1.767 178.139 176.300 0.120 0.000 0.920 99 R CA 0.215 56.368 56.100 0.090 0.000 1.076 99 R CB -0.177 30.151 30.300 0.046 0.000 1.119 99 R HN 0.491 nan 8.270 nan 0.000 0.524 100 W N 2.185 123.481 121.300 -0.007 0.000 2.286 100 W HA -0.429 4.210 4.660 -0.035 0.000 0.341 100 W C 2.189 178.700 176.519 -0.014 0.000 1.359 100 W CA 2.895 60.234 57.345 -0.010 0.000 1.269 100 W CB -0.616 28.837 29.460 -0.012 0.000 1.123 100 W HN 0.173 nan 8.180 nan 0.000 0.467 101 A N -0.470 122.461 122.820 0.184 0.000 1.948 101 A HA -0.279 4.020 4.320 -0.035 0.000 0.220 101 A C 1.952 179.422 177.584 -0.190 0.000 1.177 101 A CA 2.178 54.155 52.037 -0.099 0.000 0.636 101 A CB -0.959 18.129 19.000 0.147 0.000 0.815 101 A HN 0.444 nan 8.150 nan 0.000 0.449 102 E N -0.030 120.118 120.200 -0.086 0.000 2.031 102 E HA -0.196 4.132 4.350 -0.035 0.000 0.193 102 E C 2.211 178.735 176.600 -0.126 0.000 0.994 102 E CA 1.533 57.884 56.400 -0.081 0.000 0.800 102 E CB -0.506 29.177 29.700 -0.028 0.000 0.752 102 E HN 0.754 nan 8.360 nan 0.000 0.447 103 Q N -0.089 119.626 119.800 -0.142 0.000 2.112 103 Q HA -0.163 4.156 4.340 -0.035 0.000 0.206 103 Q C 2.294 178.167 176.000 -0.212 0.000 0.987 103 Q CA 1.818 57.530 55.803 -0.151 0.000 0.858 103 Q CB -0.129 28.530 28.738 -0.131 0.000 0.905 103 Q HN 0.138 nan 8.270 nan 0.000 0.420 104 V N 1.521 121.215 119.914 -0.366 0.000 2.252 104 V HA -0.332 3.767 4.120 -0.035 0.000 0.249 104 V C 2.114 178.084 176.094 -0.207 0.000 1.056 104 V CA 2.076 64.158 62.300 -0.363 0.000 1.022 104 V CB -0.608 30.859 31.823 -0.593 0.000 0.641 104 V HN 0.367 nan 8.190 nan 0.000 0.445 105 K N 0.135 120.425 120.400 -0.184 0.000 2.063 105 K HA -0.239 4.060 4.320 -0.035 0.000 0.208 105 K C 2.059 178.643 176.600 -0.026 0.000 1.048 105 K CA 1.914 58.136 56.287 -0.107 0.000 0.928 105 K CB -0.394 32.044 32.500 -0.103 0.000 0.713 105 K HN 0.635 nan 8.250 nan 0.000 0.442 106 E N 1.216 121.395 120.200 -0.036 0.000 2.070 106 E HA -0.239 4.090 4.350 -0.035 0.000 0.197 106 E C 2.121 178.727 176.600 0.010 0.000 1.004 106 E CA 1.563 57.961 56.400 -0.003 0.000 0.805 106 E CB -0.353 29.334 29.700 -0.021 0.000 0.744 106 E HN 0.341 nan 8.360 nan 0.000 0.451 107 M N 0.906 120.495 119.600 -0.019 0.000 2.080 107 M HA -0.192 4.267 4.480 -0.035 0.000 0.260 107 M C 2.205 178.533 176.300 0.047 0.000 1.068 107 M CA 1.754 57.050 55.300 -0.006 0.000 1.109 107 M CB -0.292 32.283 32.600 -0.042 0.000 1.342 107 M HN 0.184 nan 8.290 nan 0.000 0.405 108 C N 0.654 119.993 119.300 0.066 0.000 2.429 108 C HA -0.100 4.339 4.460 -0.035 0.000 0.277 108 C C 2.720 177.906 174.990 0.326 0.000 1.262 108 C CA 1.207 60.336 59.018 0.184 0.000 1.733 108 C CB -1.297 26.520 27.740 0.127 0.000 2.010 108 C HN 0.609 nan 8.230 nan 0.000 0.483 109 R N 0.117 120.784 120.500 0.278 0.000 2.092 109 R HA -0.109 4.209 4.340 -0.035 0.000 0.231 109 R C 2.498 178.873 176.300 0.124 0.000 1.119 109 R CA 1.496 57.760 56.100 0.274 0.000 0.970 109 R CB -0.544 29.888 30.300 0.220 0.000 0.864 109 R HN 0.448 nan 8.270 nan 0.000 0.440 110 S N 0.953 116.702 115.700 0.082 0.000 2.382 110 S HA -0.084 4.365 4.470 -0.035 0.000 0.228 110 S C 1.863 176.473 174.600 0.016 0.000 1.027 110 S CA 0.874 59.093 58.200 0.031 0.000 0.991 110 S CB -0.124 63.081 63.200 0.008 0.000 0.823 110 S HN 0.252 nan 8.310 nan 0.000 0.469 111 L N 1.342 122.594 121.223 0.048 0.000 1.989 111 L HA -0.118 4.201 4.340 -0.035 0.000 0.211 111 L C 2.848 179.757 176.870 0.065 0.000 1.071 111 L CA 1.820 56.677 54.840 0.028 0.000 0.749 111 L CB -0.409 41.730 42.059 0.134 0.000 0.890 111 L HN 0.316 nan 8.230 nan 0.000 0.431 112 R N -0.164 120.415 120.500 0.132 0.000 2.127 112 R HA -0.194 4.125 4.340 -0.035 0.000 0.238 112 R C 2.298 178.615 176.300 0.029 0.000 1.134 112 R CA 1.441 57.586 56.100 0.074 0.000 0.975 112 R CB -0.110 30.046 30.300 -0.240 0.000 0.865 112 R HN 0.380 nan 8.270 nan 0.000 0.447 113 R N -0.122 120.378 120.500 0.000 0.000 2.090 113 R HA -0.064 4.255 4.340 -0.035 0.000 0.228 113 R C 2.394 178.692 176.300 -0.004 0.000 1.110 113 R CA 1.330 57.422 56.100 -0.012 0.000 0.973 113 R CB -0.282 30.007 30.300 -0.018 0.000 0.869 113 R HN 0.290 nan 8.270 nan 0.000 0.440 114 M N 0.215 119.797 119.600 -0.030 0.000 2.082 114 M HA -0.225 4.233 4.480 -0.035 0.000 0.258 114 M C 1.510 177.828 176.300 0.029 0.000 1.069 114 M CA 1.936 57.207 55.300 -0.048 0.000 1.102 114 M CB -0.182 32.284 32.600 -0.224 0.000 1.336 114 M HN 0.123 nan 8.290 nan 0.000 0.404 115 F N 0.276 120.274 119.950 0.080 0.000 2.234 115 F HA -0.188 4.340 4.527 0.002 0.000 0.299 115 F C 2.144 177.960 175.800 0.027 0.000 1.087 115 F CA 0.710 58.753 58.000 0.071 0.000 1.340 115 F CB -0.179 38.834 39.000 0.022 0.000 1.031 115 F HN 0.159 nan 8.300 nan 0.000 0.500 116 L N -0.767 120.546 121.223 0.149 0.000 2.156 116 L HA -0.108 4.211 4.340 -0.035 0.000 0.208 116 L C 2.446 179.305 176.870 -0.018 0.000 1.095 116 L CA 0.924 55.788 54.840 0.039 0.000 0.770 116 L CB -0.629 41.423 42.059 -0.013 0.000 0.914 116 L HN 0.082 nan 8.230 nan 0.000 0.439 117 A N -1.966 120.807 122.820 -0.078 0.000 2.251 117 A HA 0.055 4.354 4.320 -0.035 0.000 0.209 117 A C 0.309 177.577 177.584 -0.527 0.000 1.187 117 A CA 0.174 52.039 52.037 -0.287 0.000 0.823 117 A CB -0.241 18.545 19.000 -0.356 0.000 0.846 117 A HN 0.353 nan 8.150 nan 0.000 0.486 118 H N 0.429 119.518 119.070 0.032 0.000 2.782 118 H HA 0.285 4.818 4.556 -0.038 0.000 0.347 118 H C -0.357 175.008 175.328 0.061 0.000 1.038 118 H CA -0.834 55.238 56.048 0.040 0.000 1.255 118 H CB 1.040 30.826 29.762 0.039 0.000 1.623 118 H HN 0.512 nan 8.280 nan 0.000 0.525 119 R N 1.615 122.197 120.500 0.136 0.000 2.679 119 R HA 0.024 4.342 4.340 -0.035 0.000 0.269 119 R C -0.488 175.871 176.300 0.099 0.000 1.076 119 R CA -0.202 55.952 56.100 0.090 0.000 1.160 119 R CB 0.481 30.810 30.300 0.048 0.000 1.054 119 R HN 0.571 nan 8.270 nan 0.000 0.507 120 D N -0.497 119.941 120.400 0.064 0.000 3.028 120 D HA -0.204 4.414 4.640 -0.035 0.000 0.211 120 D C 1.026 177.369 176.300 0.072 0.000 1.136 120 D CA 1.393 55.419 54.000 0.044 0.000 0.987 120 D CB -0.435 40.381 40.800 0.028 0.000 1.128 120 D HN 0.529 nan 8.370 nan 0.000 0.406 121 L N 0.388 121.706 121.223 0.158 0.000 2.187 121 L HA -0.055 4.264 4.340 -0.035 0.000 0.213 121 L C 2.438 179.466 176.870 0.263 0.000 1.100 121 L CA 2.476 57.458 54.840 0.236 0.000 0.765 121 L CB -0.578 41.683 42.059 0.338 0.000 0.904 121 L HN 0.185 nan 8.230 nan 0.000 0.437 122 A N -0.795 122.109 122.820 0.140 0.000 1.898 122 A HA -0.227 4.072 4.320 -0.035 0.000 0.216 122 A C 2.474 179.974 177.584 -0.139 0.000 1.181 122 A CA 1.550 53.480 52.037 -0.179 0.000 0.620 122 A CB -0.527 18.209 19.000 -0.440 0.000 0.819 122 A HN 0.435 nan 8.150 nan 0.000 0.442 123 R N -0.285 120.163 120.500 -0.086 0.000 2.097 123 R HA -0.183 4.136 4.340 -0.035 0.000 0.236 123 R C 1.941 178.183 176.300 -0.097 0.000 1.135 123 R CA 2.146 58.196 56.100 -0.084 0.000 0.934 123 R CB -0.600 29.669 30.300 -0.052 0.000 0.846 123 R HN 0.533 nan 8.270 nan 0.000 0.431 124 I N 0.562 121.079 120.570 -0.088 0.000 2.093 124 I HA -0.425 3.723 4.170 -0.035 0.000 0.239 124 I C 2.547 178.512 176.117 -0.253 0.000 1.026 124 I CA 1.837 63.056 61.300 -0.136 0.000 1.295 124 I CB -0.594 37.339 38.000 -0.111 0.000 1.007 124 I HN 0.421 nan 8.210 nan 0.000 0.401 125 A N 0.424 123.024 122.820 -0.367 0.000 1.894 125 A HA -0.312 3.987 4.320 -0.035 0.000 0.220 125 A C 2.157 179.572 177.584 -0.282 0.000 1.237 125 A CA 2.297 54.011 52.037 -0.538 0.000 0.660 125 A CB -1.241 17.604 19.000 -0.259 0.000 0.835 125 A HN 0.478 nan 8.150 nan 0.000 0.461 126 I N -0.594 119.867 120.570 -0.182 0.000 3.421 126 I HA -0.108 4.041 4.170 -0.035 0.000 0.321 126 I C 0.233 176.294 176.117 -0.093 0.000 1.159 126 I CA 1.000 62.229 61.300 -0.118 0.000 1.207 126 I CB -0.300 37.633 38.000 -0.112 0.000 0.988 126 I HN 0.248 nan 8.210 nan 0.000 0.569 127 D N -0.528 119.806 120.400 -0.110 0.000 2.449 127 D HA 0.172 4.791 4.640 -0.035 0.000 0.255 127 D C 0.010 176.273 176.300 -0.062 0.000 1.121 127 D CA 0.088 54.043 54.000 -0.075 0.000 0.830 127 D CB 0.633 41.390 40.800 -0.071 0.000 1.280 127 D HN 0.163 nan 8.370 nan 0.000 0.522 128 R N 0.574 121.020 120.500 -0.090 0.000 2.854 128 R HA 0.678 4.997 4.340 -0.035 0.000 0.271 128 R C -0.291 176.012 176.300 0.005 0.000 0.996 128 R CA -0.908 55.163 56.100 -0.048 0.000 0.961 128 R CB 1.716 31.965 30.300 -0.085 0.000 1.182 128 R HN -0.213 nan 8.270 nan 0.000 0.479 129 V N -0.510 119.434 119.914 0.050 0.000 2.743 129 V HA 0.334 4.432 4.120 -0.035 0.000 0.301 129 V C -2.036 174.149 176.094 0.151 0.000 1.057 129 V CA -2.146 60.206 62.300 0.087 0.000 1.006 129 V CB 0.905 32.765 31.823 0.062 0.000 1.024 129 V HN 0.641 nan 8.190 nan 0.000 0.473 130 P HA 0.225 nan 4.420 nan 0.000 0.230 130 P C 0.303 177.647 177.300 0.072 0.000 1.791 130 P CA -0.227 62.959 63.100 0.143 0.000 1.020 130 P CB -0.269 31.503 31.700 0.120 0.000 1.977 131 L N -2.049 119.215 121.223 0.068 0.000 2.591 131 L HA 0.388 4.706 4.340 -0.035 0.000 0.228 131 L C 0.932 177.818 176.870 0.027 0.000 1.133 131 L CA -0.013 54.852 54.840 0.041 0.000 0.880 131 L CB -0.964 41.119 42.059 0.039 0.000 1.033 131 L HN -0.030 nan 8.230 nan 0.000 0.450 132 G N 0.549 109.365 108.800 0.027 0.000 2.483 132 G HA2 0.365 4.304 3.960 -0.035 0.000 0.248 132 G HA3 0.365 4.304 3.960 -0.035 0.000 0.248 132 G C -1.548 173.345 174.900 -0.012 0.000 1.248 132 G CA -0.639 44.465 45.100 0.006 0.000 0.838 132 G HN 0.090 nan 8.290 nan 0.000 0.566 133 P HA -0.268 nan 4.420 nan 0.000 0.214 133 P C 1.414 178.695 177.300 -0.032 0.000 1.172 133 P CA 1.622 64.710 63.100 -0.020 0.000 0.925 133 P CB 0.029 31.717 31.700 -0.020 0.000 0.793 134 N N -0.522 118.149 118.700 -0.048 0.000 2.073 134 N HA -0.206 4.513 4.740 -0.035 0.000 0.199 134 N C 2.142 177.608 175.510 -0.073 0.000 1.023 134 N CA 1.765 54.773 53.050 -0.070 0.000 0.880 134 N CB -0.884 37.541 38.487 -0.104 0.000 1.052 134 N HN 0.192 nan 8.380 nan 0.000 0.449 135 G N 0.931 109.685 108.800 -0.076 0.000 2.513 135 G HA2 -0.297 3.642 3.960 -0.035 0.000 0.219 135 G HA3 -0.297 3.642 3.960 -0.035 0.000 0.219 135 G C 1.386 176.267 174.900 -0.032 0.000 1.160 135 G CA 0.902 45.964 45.100 -0.063 0.000 0.767 135 G HN 0.219 nan 8.290 nan 0.000 0.571 136 M N 0.040 119.628 119.600 -0.019 0.000 2.213 136 M HA -0.061 4.398 4.480 -0.035 0.000 0.263 136 M C 2.722 179.015 176.300 -0.011 0.000 1.062 136 M CA 0.819 56.114 55.300 -0.008 0.000 1.105 136 M CB -0.390 32.208 32.600 -0.003 0.000 1.385 136 M HN 0.149 nan 8.290 nan 0.000 0.417 137 V N 0.055 119.956 119.914 -0.020 0.000 2.343 137 V HA -0.192 3.906 4.120 -0.035 0.000 0.247 137 V C 2.529 178.612 176.094 -0.018 0.000 1.051 137 V CA 2.209 64.497 62.300 -0.019 0.000 1.036 137 V CB -1.348 30.460 31.823 -0.026 0.000 0.654 137 V HN 0.600 nan 8.190 nan 0.000 0.451 138 G N -1.407 107.377 108.800 -0.026 0.000 2.494 138 G HA2 -0.197 3.741 3.960 -0.035 0.000 0.216 138 G HA3 -0.197 3.741 3.960 -0.035 0.000 0.216 138 G C 1.549 176.442 174.900 -0.012 0.000 1.140 138 G CA 0.742 45.827 45.100 -0.025 0.000 0.801 138 G HN 0.420 nan 8.290 nan 0.000 0.536 139 M N 0.554 120.150 119.600 -0.006 0.000 2.065 139 M HA -0.055 4.404 4.480 -0.035 0.000 0.259 139 M C 2.411 178.718 176.300 0.011 0.000 1.069 139 M CA 2.273 57.577 55.300 0.007 0.000 1.110 139 M CB -0.085 32.522 32.600 0.012 0.000 1.328 139 M HN 0.240 nan 8.290 nan 0.000 0.405 140 E N 0.235 120.440 120.200 0.008 0.000 2.070 140 E HA -0.235 4.094 4.350 -0.035 0.000 0.197 140 E C 1.863 178.471 176.600 0.013 0.000 1.004 140 E CA 2.083 58.490 56.400 0.012 0.000 0.805 140 E CB -0.159 29.546 29.700 0.009 0.000 0.744 140 E HN 0.525 nan 8.360 nan 0.000 0.451 141 R N -0.453 120.050 120.500 0.005 0.000 2.070 141 R HA -0.088 4.231 4.340 -0.035 0.000 0.233 141 R C 2.574 178.879 176.300 0.009 0.000 1.137 141 R CA 1.917 58.020 56.100 0.004 0.000 0.945 141 R CB -0.955 29.342 30.300 -0.006 0.000 0.845 141 R HN 0.248 nan 8.270 nan 0.000 0.430 142 T N 1.719 116.276 114.554 0.004 0.000 2.597 142 T HA -0.192 4.136 4.350 -0.035 0.000 0.267 142 T C 1.919 176.635 174.700 0.026 0.000 1.053 142 T CA 1.568 63.671 62.100 0.005 0.000 1.165 142 T CB -0.130 68.740 68.868 0.004 0.000 0.863 142 T HN 0.142 nan 8.240 nan 0.000 0.427 143 M N 1.178 120.798 119.600 0.033 0.000 2.296 143 M HA -0.034 4.425 4.480 -0.035 0.000 0.265 143 M C 2.241 178.579 176.300 0.062 0.000 1.064 143 M CA 1.029 56.359 55.300 0.050 0.000 1.109 143 M CB -1.129 31.496 32.600 0.042 0.000 1.396 143 M HN 0.244 nan 8.290 nan 0.000 0.430 144 N N 1.325 120.056 118.700 0.052 0.000 2.058 144 N HA -0.153 4.566 4.740 -0.035 0.000 0.191 144 N C 1.625 177.188 175.510 0.089 0.000 1.037 144 N CA 1.197 54.282 53.050 0.058 0.000 0.848 144 N CB -0.304 38.208 38.487 0.041 0.000 1.021 144 N HN 0.251 nan 8.380 nan 0.000 0.422 145 L N 0.626 121.900 121.223 0.085 0.000 1.989 145 L HA -0.079 4.240 4.340 -0.035 0.000 0.211 145 L C 2.095 179.136 176.870 0.284 0.000 1.071 145 L CA 1.585 56.499 54.840 0.124 0.000 0.749 145 L CB -0.757 41.316 42.059 0.024 0.000 0.890 145 L HN 0.258 nan 8.230 nan 0.000 0.431 146 L N -0.579 120.785 121.223 0.235 0.000 2.012 146 L HA -0.235 4.084 4.340 -0.035 0.000 0.210 146 L C 2.782 179.844 176.870 0.320 0.000 1.073 146 L CA 1.713 56.775 54.840 0.370 0.000 0.748 146 L CB -0.612 41.566 42.059 0.199 0.000 0.891 146 L HN 0.288 nan 8.230 nan 0.000 0.431 147 R N -0.210 120.390 120.500 0.166 0.000 2.285 147 R HA -0.092 4.226 4.340 -0.035 0.000 0.213 147 R C 2.404 178.736 176.300 0.052 0.000 1.068 147 R CA 1.138 57.285 56.100 0.079 0.000 1.004 147 R CB -0.213 30.123 30.300 0.059 0.000 0.873 147 R HN 0.431 nan 8.270 nan 0.000 0.467 148 S N -0.659 115.112 115.700 0.119 0.000 2.515 148 S HA -0.024 4.424 4.470 -0.035 0.000 0.231 148 S C 1.760 176.298 174.600 -0.103 0.000 0.987 148 S CA 0.819 59.062 58.200 0.071 0.000 0.936 148 S CB 0.323 63.618 63.200 0.158 0.000 0.766 148 S HN 0.378 nan 8.310 nan 0.000 0.528 149 G N 0.053 108.642 108.800 -0.351 0.000 2.939 149 G HA2 0.444 4.382 3.960 -0.035 0.000 0.210 149 G HA3 0.444 4.382 3.960 -0.035 0.000 0.210 149 G C 0.927 175.451 174.900 -0.626 0.000 1.160 149 G CA 0.032 44.495 45.100 -1.061 0.000 0.770 149 G HN 1.433 nan 8.290 nan 0.000 0.543 150 G N -0.606 107.995 108.800 -0.332 0.000 2.181 150 G HA2 -0.162 3.777 3.960 -0.035 0.000 0.152 150 G HA3 -0.162 3.777 3.960 -0.035 0.000 0.152 150 G C -0.149 174.648 174.900 -0.172 0.000 1.026 150 G CA -0.456 44.516 45.100 -0.212 0.000 0.699 150 G HN 0.318 nan 8.290 nan 0.000 0.497 151 L N 3.480 124.613 121.223 -0.151 0.000 2.259 151 L HA 0.383 4.702 4.340 -0.035 0.000 0.288 151 L C 1.468 178.276 176.870 -0.103 0.000 1.051 151 L CA -1.018 53.730 54.840 -0.153 0.000 0.824 151 L CB 0.279 42.279 42.059 -0.098 0.000 1.206 151 L HN 0.490 nan 8.230 nan 0.000 0.429 152 H N 1.043 120.107 119.070 -0.010 0.000 2.998 152 H HA -0.023 4.512 4.556 -0.035 0.000 0.353 152 H C -0.000 175.340 175.328 0.019 0.000 1.099 152 H CA -0.451 55.597 56.048 0.000 0.000 1.393 152 H CB 0.791 30.551 29.762 -0.004 0.000 1.343 152 H HN 0.596 nan 8.280 nan 0.000 0.609 153 D N 2.056 122.589 120.400 0.222 0.000 2.472 153 D HA -0.272 4.347 4.640 -0.035 0.000 0.194 153 D C 1.833 178.227 176.300 0.158 0.000 1.023 153 D CA 2.273 56.365 54.000 0.153 0.000 0.869 153 D CB -0.246 40.630 40.800 0.126 0.000 0.997 153 D HN 0.710 nan 8.370 nan 0.000 0.463 154 E N 0.144 120.514 120.200 0.283 0.000 2.007 154 E HA -0.190 4.139 4.350 -0.035 0.000 0.203 154 E C 2.545 179.203 176.600 0.098 0.000 1.020 154 E CA 0.580 57.107 56.400 0.211 0.000 0.845 154 E CB -0.567 29.295 29.700 0.271 0.000 0.779 154 E HN 0.247 nan 8.360 nan 0.000 0.466 155 L N 0.348 121.512 121.223 -0.099 0.000 2.149 155 L HA -0.351 3.968 4.340 -0.035 0.000 0.223 155 L C 2.485 179.342 176.870 -0.023 0.000 1.089 155 L CA 1.746 56.478 54.840 -0.179 0.000 0.800 155 L CB -0.402 41.321 42.059 -0.560 0.000 0.897 155 L HN 0.218 nan 8.230 nan 0.000 0.443 156 A N -1.325 121.480 122.820 -0.025 0.000 1.930 156 A HA 0.012 4.311 4.320 -0.035 0.000 0.215 156 A C 2.375 180.002 177.584 0.073 0.000 1.176 156 A CA 1.259 53.319 52.037 0.039 0.000 0.632 156 A CB -0.524 18.498 19.000 0.036 0.000 0.819 156 A HN 0.458 nan 8.150 nan 0.000 0.445 157 A N -2.015 120.859 122.820 0.089 0.000 1.968 157 A HA -0.005 4.294 4.320 -0.035 0.000 0.217 157 A C 2.060 179.712 177.584 0.113 0.000 1.169 157 A CA 1.487 53.580 52.037 0.094 0.000 0.638 157 A CB -0.561 18.499 19.000 0.100 0.000 0.812 157 A HN 0.659 nan 8.150 nan 0.000 0.446 158 Y N 0.044 120.365 120.300 0.035 0.000 2.389 158 Y HA 0.197 4.727 4.550 -0.033 0.000 0.292 158 Y C 2.416 178.337 175.900 0.035 0.000 1.117 158 Y CA 0.683 58.805 58.100 0.037 0.000 1.195 158 Y CB -0.493 37.989 38.460 0.037 0.000 1.076 158 Y HN 0.281 nan 8.280 nan 0.000 0.548 159 G N 0.240 109.153 108.800 0.187 0.000 2.624 159 G HA2 -0.414 3.525 3.960 -0.035 0.000 0.221 159 G HA3 -0.414 3.525 3.960 -0.035 0.000 0.221 159 G C 1.829 176.732 174.900 0.005 0.000 1.169 159 G CA 1.266 46.426 45.100 0.100 0.000 0.771 159 G HN 0.596 nan 8.290 nan 0.000 0.598 160 G N 0.302 109.100 108.800 -0.004 0.000 2.484 160 G HA2 -0.237 3.702 3.960 -0.035 0.000 0.215 160 G HA3 -0.237 3.702 3.960 -0.035 0.000 0.215 160 G C 1.506 176.362 174.900 -0.074 0.000 1.219 160 G CA 1.276 46.363 45.100 -0.021 0.000 0.791 160 G HN 0.398 nan 8.290 nan 0.000 0.550 161 D N 0.286 120.599 120.400 -0.145 0.000 2.200 161 D HA -0.157 4.462 4.640 -0.035 0.000 0.192 161 D C 2.418 178.542 176.300 -0.294 0.000 1.008 161 D CA 1.004 54.860 54.000 -0.240 0.000 0.872 161 D CB -0.188 40.377 40.800 -0.392 0.000 0.923 161 D HN 0.291 nan 8.370 nan 0.000 0.447 162 L N 0.075 121.059 121.223 -0.398 0.000 2.056 162 L HA -0.126 4.193 4.340 -0.035 0.000 0.207 162 L C 2.704 179.554 176.870 -0.034 0.000 1.078 162 L CA 0.507 55.205 54.840 -0.236 0.000 0.749 162 L CB -0.125 41.867 42.059 -0.111 0.000 0.901 162 L HN 0.109 nan 8.230 nan 0.000 0.433 163 L N -1.376 119.834 121.223 -0.021 0.000 2.093 163 L HA -0.202 4.117 4.340 -0.035 0.000 0.208 163 L C 2.632 179.584 176.870 0.136 0.000 1.085 163 L CA 0.811 55.681 54.840 0.049 0.000 0.755 163 L CB -0.323 41.742 42.059 0.010 0.000 0.904 163 L HN 0.179 nan 8.230 nan 0.000 0.435 164 S N -0.679 115.070 115.700 0.081 0.000 2.354 164 S HA -0.206 4.242 4.470 -0.035 0.000 0.219 164 S C 1.985 176.662 174.600 0.129 0.000 1.035 164 S CA 1.990 60.261 58.200 0.118 0.000 1.037 164 S CB -0.310 62.936 63.200 0.077 0.000 0.956 164 S HN 0.453 nan 8.310 nan 0.000 0.428 165 T N 2.089 116.688 114.554 0.074 0.000 2.620 165 T HA -0.220 4.109 4.350 -0.035 0.000 0.267 165 T C 1.442 176.201 174.700 0.098 0.000 1.044 165 T CA 1.928 64.065 62.100 0.061 0.000 1.161 165 T CB -0.743 68.148 68.868 0.038 0.000 0.862 165 T HN 0.472 nan 8.240 nan 0.000 0.438 166 F N 2.067 122.033 119.950 0.026 0.000 2.095 166 F HA -0.174 4.336 4.527 -0.027 0.000 0.298 166 F C 2.213 178.071 175.800 0.096 0.000 1.104 166 F CA 1.135 59.166 58.000 0.051 0.000 1.232 166 F CB -0.549 38.477 39.000 0.044 0.000 0.987 166 F HN -0.039 nan 8.300 nan 0.000 0.475 167 V N 0.066 120.096 119.914 0.192 0.000 2.515 167 V HA -0.261 3.838 4.120 -0.035 0.000 0.250 167 V C 2.247 178.296 176.094 -0.076 0.000 1.058 167 V CA 2.168 64.557 62.300 0.148 0.000 1.064 167 V CB -1.305 30.755 31.823 0.394 0.000 0.675 167 V HN 0.470 nan 8.190 nan 0.000 0.461 168 T N 0.846 115.346 114.554 -0.090 0.000 2.668 168 T HA -0.137 4.192 4.350 -0.035 0.000 0.262 168 T C 2.182 176.668 174.700 -0.358 0.000 1.045 168 T CA 1.674 63.574 62.100 -0.333 0.000 1.152 168 T CB -0.542 68.231 68.868 -0.158 0.000 0.864 168 T HN 0.551 nan 8.240 nan 0.000 0.419 169 A N 1.948 124.626 122.820 -0.236 0.000 1.892 169 A HA -0.209 4.090 4.320 -0.035 0.000 0.218 169 A C 2.326 179.753 177.584 -0.263 0.000 1.188 169 A CA 1.642 53.550 52.037 -0.216 0.000 0.631 169 A CB -0.646 18.263 19.000 -0.152 0.000 0.822 169 A HN 0.329 nan 8.150 nan 0.000 0.447 170 E N -0.271 119.716 120.200 -0.354 0.000 2.070 170 E HA -0.216 4.113 4.350 -0.035 0.000 0.197 170 E C 2.338 178.782 176.600 -0.261 0.000 1.004 170 E CA 1.570 57.772 56.400 -0.330 0.000 0.805 170 E CB -0.622 28.827 29.700 -0.417 0.000 0.744 170 E HN 0.582 nan 8.360 nan 0.000 0.451 171 A N 0.569 123.203 122.820 -0.309 0.000 1.968 171 A HA -0.105 4.194 4.320 -0.035 0.000 0.217 171 A C 2.212 179.651 177.584 -0.240 0.000 1.169 171 A CA 0.822 52.694 52.037 -0.275 0.000 0.638 171 A CB -0.461 18.336 19.000 -0.338 0.000 0.812 171 A HN 0.218 nan 8.150 nan 0.000 0.446 172 L N 0.391 121.447 121.223 -0.279 0.000 1.971 172 L HA -0.214 4.105 4.340 -0.035 0.000 0.215 172 L C 2.430 179.220 176.870 -0.134 0.000 1.072 172 L CA 2.830 57.551 54.840 -0.197 0.000 0.758 172 L CB -0.810 41.134 42.059 -0.192 0.000 0.889 172 L HN 0.581 nan 8.230 nan 0.000 0.433 173 E N -0.757 119.364 120.200 -0.132 0.000 2.070 173 E HA -0.306 4.023 4.350 -0.035 0.000 0.197 173 E C 2.226 178.780 176.600 -0.077 0.000 1.004 173 E CA 2.042 58.387 56.400 -0.091 0.000 0.805 173 E CB -0.466 29.180 29.700 -0.090 0.000 0.744 173 E HN 0.608 nan 8.360 nan 0.000 0.451 174 Q N -0.098 119.642 119.800 -0.099 0.000 2.030 174 Q HA -0.195 4.124 4.340 -0.035 0.000 0.204 174 Q C 2.275 178.240 176.000 -0.058 0.000 0.986 174 Q CA 2.441 58.198 55.803 -0.077 0.000 0.843 174 Q CB -0.283 28.396 28.738 -0.098 0.000 0.904 174 Q HN 0.513 nan 8.270 nan 0.000 0.420 175 S N -0.440 115.221 115.700 -0.066 0.000 2.420 175 S HA -0.168 4.281 4.470 -0.035 0.000 0.237 175 S C 1.948 176.526 174.600 -0.038 0.000 1.023 175 S CA 1.445 59.618 58.200 -0.046 0.000 0.991 175 S CB -0.461 62.711 63.200 -0.047 0.000 0.792 175 S HN 0.316 nan 8.310 nan 0.000 0.488 176 S N 1.566 117.241 115.700 -0.042 0.000 2.474 176 S HA 0.006 4.455 4.470 -0.035 0.000 0.235 176 S C 1.823 176.416 174.600 -0.013 0.000 0.997 176 S CA 0.232 58.414 58.200 -0.030 0.000 0.949 176 S CB -0.364 62.818 63.200 -0.030 0.000 0.766 176 S HN 0.523 nan 8.310 nan 0.000 0.517 177 R N 1.154 121.649 120.500 -0.010 0.000 2.276 177 R HA 0.190 4.509 4.340 -0.035 0.000 0.203 177 R C 0.539 176.839 176.300 0.000 0.000 1.017 177 R CA 0.238 56.341 56.100 0.005 0.000 1.010 177 R CB -0.787 29.515 30.300 0.003 0.000 0.900 177 R HN 0.441 nan 8.270 nan 0.000 0.469 178 N N 0.121 118.815 118.700 -0.011 0.000 2.882 178 N HA -0.095 4.624 4.740 -0.035 0.000 0.249 178 N C -2.250 173.253 175.510 -0.011 0.000 1.079 178 N CA 0.673 53.716 53.050 -0.012 0.000 0.800 178 N CB -0.647 37.834 38.487 -0.010 0.000 1.124 178 N HN 0.316 nan 8.380 nan 0.000 0.557 179 P HA 0.655 nan 4.420 nan 0.000 0.325 179 P C 1.027 178.317 177.300 -0.017 0.000 1.298 179 P CA 1.035 64.126 63.100 -0.014 0.000 0.771 179 P CB 0.687 32.379 31.700 -0.015 0.000 1.389 180 G N -1.545 107.244 108.800 -0.019 0.000 2.792 180 G HA2 -0.163 3.776 3.960 -0.035 0.000 0.201 180 G HA3 -0.163 3.776 3.960 -0.035 0.000 0.201 180 G C 0.449 175.334 174.900 -0.024 0.000 1.322 180 G CA 0.340 45.426 45.100 -0.024 0.000 0.910 180 G HN 0.929 nan 8.290 nan 0.000 0.535 189 G N 0.618 109.457 108.800 0.065 0.000 2.591 189 G HA2 -0.039 3.900 3.960 -0.035 0.000 0.218 189 G HA3 -0.039 3.900 3.960 -0.035 0.000 0.218 189 G C 1.275 176.208 174.900 0.056 0.000 1.113 189 G CA 1.832 46.965 45.100 0.055 0.000 0.740 189 G HN 0.669 nan 8.290 nan 0.000 0.569 190 V N 0.021 119.980 119.914 0.074 0.000 2.323 190 V HA -0.084 4.015 4.120 -0.035 0.000 0.244 190 V C 2.227 178.389 176.094 0.114 0.000 1.041 190 V CA 1.584 63.929 62.300 0.075 0.000 1.025 190 V CB -0.697 31.169 31.823 0.071 0.000 0.656 190 V HN 0.378 nan 8.190 nan 0.000 0.451 191 F N 1.773 121.720 119.950 -0.005 0.000 2.069 191 F HA -0.170 4.333 4.527 -0.040 0.000 0.298 191 F C 2.324 178.126 175.800 0.003 0.000 1.113 191 F CA 1.497 59.491 58.000 -0.009 0.000 1.214 191 F CB -0.866 38.123 39.000 -0.018 0.000 0.978 191 F HN 0.065 nan 8.300 nan 0.000 0.474 192 A N 0.507 123.267 122.820 -0.101 0.000 1.851 192 A HA -0.313 3.986 4.320 -0.035 0.000 0.216 192 A C 2.258 179.767 177.584 -0.126 0.000 1.195 192 A CA 2.106 54.029 52.037 -0.190 0.000 0.622 192 A CB -1.617 17.364 19.000 -0.031 0.000 0.831 192 A HN 0.651 nan 8.150 nan 0.000 0.444 193 D N -0.849 119.529 120.400 -0.036 0.000 2.220 193 D HA -0.296 4.323 4.640 -0.035 0.000 0.198 193 D C 1.772 178.064 176.300 -0.015 0.000 1.001 193 D CA 1.895 55.890 54.000 -0.008 0.000 0.875 193 D CB -0.323 40.469 40.800 -0.013 0.000 0.921 193 D HN 0.689 nan 8.370 nan 0.000 0.454 194 Q N -0.602 119.153 119.800 -0.075 0.000 2.432 194 Q HA -0.021 4.298 4.340 -0.035 0.000 0.205 194 Q C 1.981 177.907 176.000 -0.125 0.000 0.945 194 Q CA -0.052 55.707 55.803 -0.073 0.000 0.924 194 Q CB 0.210 28.919 28.738 -0.049 0.000 1.016 194 Q HN 0.278 nan 8.270 nan 0.000 0.503 195 L N -0.282 120.806 121.223 -0.226 0.000 2.477 195 L HA 0.006 4.325 4.340 -0.035 0.000 0.220 195 L C 2.030 178.885 176.870 -0.025 0.000 1.106 195 L CA 0.781 55.505 54.840 -0.193 0.000 0.851 195 L CB -0.137 41.693 42.059 -0.382 0.000 0.994 195 L HN 0.261 nan 8.230 nan 0.000 0.462 196 H N -0.628 118.393 119.070 -0.081 0.000 2.294 196 H HA 0.011 4.546 4.556 -0.035 0.000 0.306 196 H C 1.893 177.209 175.328 -0.020 0.000 1.065 196 H CA 1.475 57.495 56.048 -0.046 0.000 1.343 196 H CB -0.234 29.499 29.762 -0.048 0.000 1.396 196 H HN 0.322 nan 8.280 nan 0.000 0.506 197 G N -0.059 108.855 108.800 0.189 0.000 2.553 197 G HA2 -0.364 3.575 3.960 -0.035 0.000 0.218 197 G HA3 -0.364 3.575 3.960 -0.035 0.000 0.218 197 G C 1.811 176.771 174.900 0.100 0.000 1.195 197 G CA 1.155 46.324 45.100 0.115 0.000 0.779 197 G HN 0.541 nan 8.290 nan 0.000 0.577 198 Y N 0.999 121.285 120.300 -0.022 0.000 2.053 198 Y HA -0.180 4.348 4.550 -0.036 0.000 0.277 198 Y C 2.776 178.637 175.900 -0.065 0.000 1.159 198 Y CA 1.940 60.010 58.100 -0.050 0.000 1.125 198 Y CB -0.343 38.072 38.460 -0.075 0.000 0.969 198 Y HN 0.130 nan 8.280 nan 0.000 0.492 199 L N 0.311 121.511 121.223 -0.037 0.000 2.042 199 L HA -0.290 4.029 4.340 -0.035 0.000 0.210 199 L C 2.848 179.634 176.870 -0.140 0.000 1.076 199 L CA 2.014 56.766 54.840 -0.147 0.000 0.749 199 L CB -1.042 40.959 42.059 -0.097 0.000 0.893 199 L HN 0.327 nan 8.230 nan 0.000 0.432 200 K N -0.740 119.629 120.400 -0.051 0.000 2.152 200 K HA -0.127 4.172 4.320 -0.035 0.000 0.206 200 K C 1.865 178.440 176.600 -0.041 0.000 1.048 200 K CA 1.934 58.219 56.287 -0.004 0.000 0.933 200 K CB -0.962 31.594 32.500 0.094 0.000 0.721 200 K HN 0.343 nan 8.250 nan 0.000 0.447 201 S N 0.297 115.937 115.700 -0.101 0.000 2.634 201 S HA 0.254 4.703 4.470 -0.035 0.000 0.221 201 S C 0.033 174.534 174.600 -0.164 0.000 0.952 201 S CA -0.493 57.640 58.200 -0.112 0.000 0.930 201 S CB -0.325 62.813 63.200 -0.104 0.000 0.780 201 S HN 0.333 nan 8.310 nan 0.000 0.498 202 L N 3.112 124.221 121.223 -0.190 0.000 2.473 202 L HA 0.274 4.593 4.340 -0.035 0.000 0.268 202 L C -1.896 174.989 176.870 0.025 0.000 1.215 202 L CA -1.951 52.797 54.840 -0.154 0.000 0.823 202 L CB -0.668 41.253 42.059 -0.230 0.000 1.099 202 L HN 0.007 nan 8.230 nan 0.000 0.483 203 P HA 0.007 nan 4.420 nan 0.000 0.261 203 P C 0.007 177.395 177.300 0.147 0.000 1.203 203 P CA -0.006 63.172 63.100 0.131 0.000 0.767 203 P CB 0.494 32.281 31.700 0.146 0.000 0.785 204 A N 4.259 127.124 122.820 0.075 0.000 2.024 204 A HA -0.161 4.138 4.320 -0.035 0.000 0.220 204 A C 1.886 179.491 177.584 0.034 0.000 1.164 204 A CA 2.092 54.166 52.037 0.062 0.000 0.643 204 A CB -1.264 17.758 19.000 0.036 0.000 0.806 204 A HN 0.545 nan 8.150 nan 0.000 0.451 205 T N -0.804 113.749 114.554 -0.001 0.000 2.896 205 T HA -0.026 4.303 4.350 -0.035 0.000 0.263 205 T C 2.003 176.628 174.700 -0.125 0.000 1.050 205 T CA 1.382 63.454 62.100 -0.048 0.000 1.140 205 T CB -0.168 68.670 68.868 -0.049 0.000 0.877 205 T HN 0.434 nan 8.240 nan 0.000 0.457 206 S N 0.764 116.333 115.700 -0.218 0.000 2.496 206 S HA 0.216 4.665 4.470 -0.035 0.000 0.224 206 S C 0.279 174.329 174.600 -0.916 0.000 0.996 206 S CA 0.303 58.153 58.200 -0.583 0.000 0.927 206 S CB -0.150 62.593 63.200 -0.761 0.000 0.774 206 S HN 0.521 nan 8.310 nan 0.000 0.524 207 F N 0.927 120.868 119.950 -0.014 0.000 2.576 207 F HA 0.330 4.836 4.527 -0.035 0.000 0.365 207 F C -1.970 173.828 175.800 -0.004 0.000 1.506 207 F CA -1.946 56.047 58.000 -0.012 0.000 1.113 207 F CB 0.945 39.929 39.000 -0.025 0.000 1.293 207 F HN -0.046 nan 8.300 nan 0.000 0.540 208 P HA -0.193 nan 4.420 nan 0.000 0.214 208 P C 1.048 178.414 177.300 0.110 0.000 1.163 208 P CA 1.647 64.790 63.100 0.072 0.000 0.883 208 P CB 0.349 32.060 31.700 0.017 0.000 0.788 209 N N -0.512 118.251 118.700 0.104 0.000 2.104 209 N HA -0.115 4.604 4.740 -0.035 0.000 0.190 209 N C 1.777 177.353 175.510 0.111 0.000 1.024 209 N CA 1.056 54.178 53.050 0.121 0.000 0.853 209 N CB -0.433 38.109 38.487 0.091 0.000 1.008 209 N HN 0.053 nan 8.380 nan 0.000 0.424 210 L N 1.036 122.325 121.223 0.110 0.000 2.056 210 L HA -0.076 4.243 4.340 -0.035 0.000 0.207 210 L C 2.407 179.296 176.870 0.032 0.000 1.078 210 L CA 0.922 55.798 54.840 0.059 0.000 0.749 210 L CB -1.068 41.029 42.059 0.063 0.000 0.901 210 L HN -0.056 nan 8.230 nan 0.000 0.433 211 V N -0.749 119.212 119.914 0.078 0.000 2.255 211 V HA -0.355 3.744 4.120 -0.035 0.000 0.247 211 V C 2.611 178.749 176.094 0.074 0.000 1.051 211 V CA 2.134 64.471 62.300 0.062 0.000 1.018 211 V CB -0.640 31.234 31.823 0.086 0.000 0.641 211 V HN 0.595 nan 8.190 nan 0.000 0.445 212 H N -0.193 118.884 119.070 0.011 0.000 2.421 212 H HA -0.046 4.489 4.556 -0.035 0.000 0.298 212 H C 1.474 176.800 175.328 -0.003 0.000 1.087 212 H CA 1.616 57.670 56.048 0.009 0.000 1.330 212 H CB -0.158 29.611 29.762 0.012 0.000 1.388 212 H HN 0.406 nan 8.280 nan 0.000 0.526 213 L N 0.171 121.309 121.223 -0.142 0.000 2.728 213 L HA 0.340 4.659 4.340 -0.035 0.000 0.235 213 L C 2.219 178.979 176.870 -0.184 0.000 1.197 213 L CA 0.276 54.994 54.840 -0.204 0.000 0.992 213 L CB 0.018 42.010 42.059 -0.111 0.000 1.263 213 L HN 0.317 nan 8.230 nan 0.000 0.484 214 A N 0.827 123.527 122.820 -0.199 0.000 1.892 214 A HA -0.177 4.122 4.320 -0.035 0.000 0.218 214 A C 2.310 179.541 177.584 -0.589 0.000 1.188 214 A CA 2.202 54.026 52.037 -0.356 0.000 0.631 214 A CB -0.907 17.897 19.000 -0.327 0.000 0.822 214 A HN 0.467 nan 8.150 nan 0.000 0.447 215 G N -0.444 108.116 108.800 -0.400 0.000 2.496 215 G HA2 -0.042 3.897 3.960 -0.035 0.000 0.214 215 G HA3 -0.042 3.897 3.960 -0.035 0.000 0.214 215 G C -0.362 174.472 174.900 -0.109 0.000 1.234 215 G CA 1.039 46.031 45.100 -0.180 0.000 0.807 215 G HN 0.469 nan 8.290 nan 0.000 0.543 216 P HA -0.064 nan 4.420 nan 0.000 0.221 216 P C 1.482 178.747 177.300 -0.057 0.000 1.141 216 P CA 0.886 63.953 63.100 -0.055 0.000 0.794 216 P CB -0.002 31.661 31.700 -0.063 0.000 0.764 217 I N -1.618 118.896 120.570 -0.094 0.000 2.556 217 I HA -0.109 4.040 4.170 -0.035 0.000 0.251 217 I C 2.315 178.388 176.117 -0.073 0.000 1.105 217 I CA 1.592 62.846 61.300 -0.076 0.000 1.436 217 I CB -0.906 37.041 38.000 -0.088 0.000 1.139 217 I HN 0.069 nan 8.210 nan 0.000 0.438 218 T N -0.690 113.794 114.554 -0.116 0.000 2.612 218 T HA -0.015 4.314 4.350 -0.035 0.000 0.251 218 T C 1.042 175.718 174.700 -0.039 0.000 1.090 218 T CA 0.543 62.585 62.100 -0.097 0.000 1.198 218 T CB -0.866 67.921 68.868 -0.135 0.000 0.878 218 T HN 0.309 nan 8.240 nan 0.000 0.401 219 S N 1.569 117.270 115.700 0.000 0.000 2.525 219 S HA 0.684 5.132 4.470 -0.035 0.000 0.278 219 S C -0.680 173.934 174.600 0.023 0.000 1.234 219 S CA -0.970 57.248 58.200 0.031 0.000 1.058 219 S CB 0.847 64.089 63.200 0.070 0.000 0.983 219 S HN 0.504 nan 8.310 nan 0.000 0.495 220 L N 2.058 123.294 121.223 0.022 0.000 2.614 220 L HA 0.293 4.612 4.340 -0.035 0.000 0.264 220 L C -0.938 175.949 176.870 0.029 0.000 0.940 220 L CA -0.556 54.299 54.840 0.025 0.000 0.903 220 L CB 2.036 44.109 42.059 0.023 0.000 1.306 220 L HN 0.899 nan 8.230 nan 0.000 0.410 221 D N 1.384 121.803 120.400 0.031 0.000 2.752 221 D HA -0.086 4.533 4.640 -0.035 0.000 0.225 221 D C 1.082 177.407 176.300 0.042 0.000 1.104 221 D CA 0.701 54.721 54.000 0.033 0.000 0.832 221 D CB 1.114 41.936 40.800 0.035 0.000 1.161 221 D HN 0.492 nan 8.370 nan 0.000 0.505 222 S N 2.818 118.537 115.700 0.031 0.000 2.383 222 S HA -0.153 4.296 4.470 -0.035 0.000 0.227 222 S C 1.253 175.893 174.600 0.067 0.000 1.026 222 S CA 0.816 59.034 58.200 0.030 0.000 0.981 222 S CB -0.101 63.094 63.200 -0.008 0.000 0.818 222 S HN 0.616 nan 8.310 nan 0.000 0.472 223 D N 1.067 121.505 120.400 0.063 0.000 2.178 223 D HA -0.047 4.571 4.640 -0.035 0.000 0.201 223 D C 2.099 178.490 176.300 0.153 0.000 0.980 223 D CA 0.713 54.777 54.000 0.106 0.000 0.842 223 D CB -0.165 40.677 40.800 0.070 0.000 0.948 223 D HN 0.054 nan 8.370 nan 0.000 0.472 224 R N 1.325 121.891 120.500 0.110 0.000 2.073 224 R HA -0.007 4.311 4.340 -0.035 0.000 0.229 224 R C 2.108 178.487 176.300 0.131 0.000 1.120 224 R CA 0.995 57.156 56.100 0.102 0.000 0.967 224 R CB -0.409 29.931 30.300 0.067 0.000 0.862 224 R HN 0.327 nan 8.270 nan 0.000 0.436 225 R N -1.199 119.385 120.500 0.140 0.000 2.189 225 R HA -0.096 4.223 4.340 -0.035 0.000 0.223 225 R C 1.924 178.393 176.300 0.282 0.000 1.092 225 R CA 1.297 57.494 56.100 0.162 0.000 0.989 225 R CB -0.706 29.662 30.300 0.113 0.000 0.876 225 R HN 0.168 nan 8.270 nan 0.000 0.457 226 F N 2.286 122.320 119.950 0.139 0.000 2.147 226 F HA 0.068 4.565 4.527 -0.049 0.000 0.291 226 F C 2.147 178.092 175.800 0.241 0.000 1.093 226 F CA 1.051 59.200 58.000 0.249 0.000 1.263 226 F CB -0.018 39.068 39.000 0.143 0.000 1.036 226 F HN -0.130 nan 8.300 nan 0.000 0.481 227 E N 0.728 121.007 120.200 0.130 0.000 2.160 227 E HA -0.202 4.127 4.350 -0.035 0.000 0.195 227 E C 2.498 179.059 176.600 -0.065 0.000 0.991 227 E CA 1.098 57.476 56.400 -0.038 0.000 0.810 227 E CB -0.701 29.026 29.700 0.045 0.000 0.742 227 E HN 0.451 nan 8.360 nan 0.000 0.466 228 L N -0.039 121.191 121.223 0.012 0.000 2.046 228 L HA -0.112 4.207 4.340 -0.035 0.000 0.208 228 L C 2.405 179.237 176.870 -0.063 0.000 1.077 228 L CA 1.430 56.267 54.840 -0.005 0.000 0.747 228 L CB -0.560 41.524 42.059 0.042 0.000 0.896 228 L HN 0.196 nan 8.230 nan 0.000 0.432 229 G N -0.901 107.870 108.800 -0.049 0.000 2.464 229 G HA2 -0.140 3.799 3.960 -0.035 0.000 0.217 229 G HA3 -0.140 3.799 3.960 -0.035 0.000 0.217 229 G C 1.608 176.107 174.900 -0.669 0.000 1.138 229 G CA 0.042 44.995 45.100 -0.246 0.000 0.793 229 G HN 0.171 nan 8.290 nan 0.000 0.539 230 L N -0.020 120.827 121.223 -0.626 0.000 1.973 230 L HA -0.054 4.265 4.340 -0.035 0.000 0.208 230 L C 2.885 179.542 176.870 -0.355 0.000 1.073 230 L CA 1.939 56.418 54.840 -0.603 0.000 0.746 230 L CB -0.256 41.472 42.059 -0.552 0.000 0.891 230 L HN 0.274 nan 8.230 nan 0.000 0.433 231 E N 0.725 120.782 120.200 -0.238 0.000 2.048 231 E HA -0.282 4.046 4.350 -0.035 0.000 0.202 231 E C 1.858 178.382 176.600 -0.127 0.000 1.021 231 E CA 2.123 58.438 56.400 -0.141 0.000 0.825 231 E CB -0.541 29.105 29.700 -0.090 0.000 0.756 231 E HN 0.460 nan 8.360 nan 0.000 0.454 232 I N 0.356 120.846 120.570 -0.134 0.000 2.074 232 I HA -0.356 3.793 4.170 -0.035 0.000 0.238 232 I C 2.565 178.616 176.117 -0.110 0.000 1.037 232 I CA 1.911 63.149 61.300 -0.103 0.000 1.301 232 I CB -0.460 37.489 38.000 -0.085 0.000 1.016 232 I HN 0.202 nan 8.210 nan 0.000 0.400 233 I N 0.216 120.675 120.570 -0.185 0.000 2.179 233 I HA -0.291 3.858 4.170 -0.035 0.000 0.242 233 I C 2.542 178.612 176.117 -0.079 0.000 1.088 233 I CA 1.643 62.858 61.300 -0.142 0.000 1.357 233 I CB -0.412 37.455 38.000 -0.221 0.000 1.051 233 I HN 0.215 nan 8.210 nan 0.000 0.409 234 I N 1.153 121.660 120.570 -0.106 0.000 2.118 234 I HA -0.340 3.808 4.170 -0.035 0.000 0.241 234 I C 2.881 179.028 176.117 0.050 0.000 1.070 234 I CA 1.665 62.951 61.300 -0.024 0.000 1.327 234 I CB -0.533 37.425 38.000 -0.070 0.000 1.034 234 I HN 0.202 nan 8.210 nan 0.000 0.405 235 A N 0.877 123.703 122.820 0.011 0.000 1.908 235 A HA -0.178 4.120 4.320 -0.035 0.000 0.218 235 A C 2.437 180.035 177.584 0.022 0.000 1.181 235 A CA 2.059 54.110 52.037 0.023 0.000 0.627 235 A CB -1.549 17.452 19.000 0.001 0.000 0.818 235 A HN 0.506 nan 8.150 nan 0.000 0.445 236 G N -0.240 108.565 108.800 0.008 0.000 2.440 236 G HA2 -0.206 3.733 3.960 -0.035 0.000 0.218 236 G HA3 -0.206 3.733 3.960 -0.035 0.000 0.218 236 G C 1.562 176.480 174.900 0.029 0.000 1.154 236 G CA 1.108 46.216 45.100 0.013 0.000 0.767 236 G HN 0.447 nan 8.290 nan 0.000 0.552 237 L N -0.203 121.050 121.223 0.051 0.000 2.093 237 L HA 0.047 4.366 4.340 -0.035 0.000 0.208 237 L C 2.904 179.802 176.870 0.046 0.000 1.085 237 L CA 0.361 55.243 54.840 0.071 0.000 0.755 237 L CB -0.328 41.817 42.059 0.143 0.000 0.904 237 L HN 0.180 nan 8.230 nan 0.000 0.435 238 L N -0.405 120.857 121.223 0.064 0.000 2.042 238 L HA -0.243 4.076 4.340 -0.035 0.000 0.210 238 L C 2.848 179.708 176.870 -0.018 0.000 1.076 238 L CA 1.289 56.135 54.840 0.010 0.000 0.749 238 L CB -0.580 41.508 42.059 0.048 0.000 0.893 238 L HN 0.281 nan 8.230 nan 0.000 0.432 239 A N 0.045 122.866 122.820 0.001 0.000 1.940 239 A HA -0.167 4.132 4.320 -0.035 0.000 0.219 239 A C 2.344 179.926 177.584 -0.004 0.000 1.176 239 A CA 1.704 53.739 52.037 -0.002 0.000 0.631 239 A CB -1.199 17.803 19.000 0.005 0.000 0.814 239 A HN 0.479 nan 8.150 nan 0.000 0.446 240 G N -0.568 108.230 108.800 -0.003 0.000 2.450 240 G HA2 -0.019 3.920 3.960 -0.035 0.000 0.220 240 G HA3 -0.019 3.920 3.960 -0.035 0.000 0.220 240 G C 1.675 176.567 174.900 -0.014 0.000 1.130 240 G CA 1.446 46.545 45.100 -0.002 0.000 0.760 240 G HN 0.795 nan 8.290 nan 0.000 0.557 241 A N 0.117 122.905 122.820 -0.054 0.000 1.873 241 A HA 0.396 4.695 4.320 -0.035 0.000 0.215 241 A C 2.213 179.777 177.584 -0.034 0.000 1.186 241 A CA 1.831 53.824 52.037 -0.074 0.000 0.616 241 A CB -1.012 17.896 19.000 -0.154 0.000 0.823 241 A HN 1.779 nan 8.150 nan 0.000 0.442 242 G N -1.789 106.991 108.800 -0.032 0.000 2.550 242 G HA2 0.058 3.997 3.960 -0.035 0.000 0.277 242 G HA3 0.058 3.997 3.960 -0.035 0.000 0.277 242 G C 0.398 175.281 174.900 -0.029 0.000 1.190 242 G CA 1.158 46.246 45.100 -0.020 0.000 0.971 242 G HN 1.522 nan 8.290 nan 0.000 0.559 243 E N 0.000 120.188 120.200 -0.020 0.000 2.725 243 E HA 0.000 4.329 4.350 -0.035 0.000 0.291 243 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 243 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440