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 1kq0_1_A DATA FIRST_RESID 111 DATA SEQUENCE VQTDPPSVPI CDLYPNGVFP KGQECEYPXX XXXXXXXXXX XXEEKKALDQ DATA SEQUENCE ASEEIWNDFR EAAEAHRQVR KYVMSWIKPG MTMIEICEKL EDCSRKLIKE DATA SEQUENCE NGLNAGLAFP TGCSLNNcAA HYTPNAGDTT VLQYDDICKI DFGTHISGRI DATA SEQUENCE IDCAFTVTFN PKYDTLLKAV KDATNTGIKC AGIDVRLCDV GEAIQEVMES DATA SEQUENCE YEVEIDGKTY QVKPIRNLNG HSIGQYRIHA GKTVPIIKGG EATRMEEGEV DATA SEQUENCE YAIETFGSTG KGVVHDDMEC SHYMKNFDVG HVPIRLPRTK HLLNVINENF DATA SEQUENCE GTLAFCRRWL DRLGESKYLM ALKNLCDLGI VDPYPPLcDI KGSYTAQFEH DATA SEQUENCE TILLRPTCKE VVSRGDDY 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 111 V HA 0.000 nan 4.120 nan 0.000 0.244 111 V C 0.000 176.075 176.094 -0.031 0.000 1.182 111 V CA 0.000 62.272 62.300 -0.047 0.000 1.235 111 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 112 Q N 2.708 122.493 119.800 -0.024 0.000 2.333 112 Q HA 0.501 4.846 4.340 0.009 0.000 0.299 112 Q C 0.698 176.689 176.000 -0.015 0.000 1.067 112 Q CA 1.434 57.229 55.803 -0.013 0.000 0.943 112 Q CB 1.123 29.864 28.738 0.004 0.000 1.233 112 Q HN 1.678 nan 8.270 nan 0.000 0.401 113 T N 0.158 114.697 114.554 -0.026 0.000 2.882 113 T HA 0.553 4.908 4.350 0.009 0.000 0.287 113 T C -0.631 174.049 174.700 -0.034 0.000 1.014 113 T CA 0.054 62.137 62.100 -0.028 0.000 1.049 113 T CB 0.805 69.648 68.868 -0.041 0.000 1.001 113 T HN 0.606 nan 8.240 nan 0.000 0.525 114 D N 3.374 123.766 120.400 -0.014 0.000 2.469 114 D HA 0.550 5.196 4.640 0.009 0.000 0.251 114 D C -1.976 174.334 176.300 0.018 0.000 1.173 114 D CA -1.444 52.561 54.000 0.007 0.000 0.882 114 D CB 0.646 41.474 40.800 0.047 0.000 1.129 114 D HN 0.812 nan 8.370 nan 0.000 0.549 115 P HA 0.465 nan 4.420 nan 0.000 0.277 115 P C -2.882 174.267 177.300 -0.251 0.000 1.240 115 P CA -1.490 61.525 63.100 -0.143 0.000 0.798 115 P CB 0.631 32.248 31.700 -0.138 0.000 0.979 116 P HA -0.009 nan 4.420 nan 0.000 0.265 116 P C 0.466 177.650 177.300 -0.192 0.000 1.193 116 P CA 0.402 63.361 63.100 -0.235 0.000 0.765 116 P CB 0.238 31.797 31.700 -0.235 0.000 0.823 117 S N 0.280 115.919 115.700 -0.101 0.000 2.560 117 S HA 0.089 4.564 4.470 0.009 0.000 0.281 117 S C 0.160 174.738 174.600 -0.036 0.000 1.075 117 S CA -0.203 57.956 58.200 -0.069 0.000 1.295 117 S CB -0.189 62.975 63.200 -0.061 0.000 1.156 117 S HN 0.133 nan 8.310 nan 0.000 0.627 118 V N 4.656 124.555 119.914 -0.025 0.000 2.408 118 V HA 0.419 4.545 4.120 0.009 0.000 0.267 118 V C -2.510 173.595 176.094 0.018 0.000 1.047 118 V CA -1.730 60.567 62.300 -0.004 0.000 0.937 118 V CB 0.541 32.362 31.823 -0.004 0.000 0.999 118 V HN 0.204 nan 8.190 nan 0.000 0.472 119 P HA 0.061 nan 4.420 nan 0.000 0.265 119 P C 1.125 178.483 177.300 0.097 0.000 1.187 119 P CA -0.053 63.074 63.100 0.044 0.000 0.766 119 P CB 0.512 32.233 31.700 0.035 0.000 0.820 120 I N 1.204 121.845 120.570 0.119 0.000 2.264 120 I HA -0.247 3.929 4.170 0.009 0.000 0.248 120 I C 2.401 178.761 176.117 0.405 0.000 1.111 120 I CA 1.410 62.856 61.300 0.242 0.000 1.382 120 I CB -1.611 36.472 38.000 0.140 0.000 1.060 120 I HN 0.459 nan 8.210 nan 0.000 0.418 121 C N 1.403 120.874 119.300 0.285 0.000 2.413 121 C HA -0.197 4.269 4.460 0.009 0.000 0.277 121 C C 2.294 177.440 174.990 0.260 0.000 1.265 121 C CA 1.163 60.402 59.018 0.369 0.000 1.752 121 C CB -1.016 26.849 27.740 0.208 0.000 1.998 121 C HN 0.458 nan 8.230 nan 0.000 0.489 122 D N -0.005 120.491 120.400 0.159 0.000 2.347 122 D HA 0.051 4.697 4.640 0.009 0.000 0.213 122 D C 1.871 178.193 176.300 0.037 0.000 0.985 122 D CA 0.662 54.709 54.000 0.079 0.000 0.879 122 D CB -0.171 40.655 40.800 0.043 0.000 0.919 122 D HN 0.517 nan 8.370 nan 0.000 0.526 123 L N -0.967 120.295 121.223 0.065 0.000 2.477 123 L HA 0.035 4.380 4.340 0.009 0.000 0.220 123 L C -0.020 176.600 176.870 -0.416 0.000 1.106 123 L CA 0.447 55.201 54.840 -0.143 0.000 0.851 123 L CB 0.220 42.201 42.059 -0.129 0.000 0.994 123 L HN -0.052 nan 8.230 nan 0.000 0.462 124 Y N -0.987 119.319 120.300 0.009 0.000 2.787 124 Y HA 0.287 4.843 4.550 0.010 0.000 0.352 124 Y C -1.786 174.009 175.900 -0.175 0.000 1.027 124 Y CA -2.018 55.999 58.100 -0.138 0.000 1.219 124 Y CB 0.481 38.740 38.460 -0.335 0.000 1.110 124 Y HN -0.097 nan 8.280 nan 0.000 0.614 125 P HA -0.126 nan 4.420 nan 0.000 0.218 125 P C 0.811 178.086 177.300 -0.043 0.000 1.149 125 P CA 1.386 64.471 63.100 -0.025 0.000 0.817 125 P CB 0.441 32.122 31.700 -0.031 0.000 0.785 126 N N -0.915 117.744 118.700 -0.068 0.000 2.521 126 N HA 0.008 4.753 4.740 0.009 0.000 0.188 126 N C 1.345 176.781 175.510 -0.123 0.000 1.146 126 N CA 1.252 54.257 53.050 -0.074 0.000 0.893 126 N CB -0.428 38.022 38.487 -0.061 0.000 0.975 126 N HN 0.167 nan 8.380 nan 0.000 0.451 127 G N 0.299 108.963 108.800 -0.226 0.000 2.153 127 G HA2 -0.263 3.702 3.960 0.009 0.000 0.252 127 G HA3 -0.263 3.702 3.960 0.009 0.000 0.252 127 G C -0.160 174.439 174.900 -0.501 0.000 0.994 127 G CA 0.187 45.102 45.100 -0.310 0.000 0.698 127 G HN 0.217 nan 8.290 nan 0.000 0.521 128 V N 0.788 120.364 119.914 -0.562 0.000 2.370 128 V HA 0.715 4.841 4.120 0.009 0.000 0.283 128 V C 0.036 175.753 176.094 -0.628 0.000 1.023 128 V CA -0.682 61.389 62.300 -0.382 0.000 0.857 128 V CB 0.987 32.719 31.823 -0.150 0.000 0.985 128 V HN 0.232 nan 8.190 nan 0.000 0.443 129 F N 5.192 125.061 119.950 -0.136 0.000 2.470 129 F HA 0.613 5.145 4.527 0.008 0.000 0.329 129 F C -1.943 173.708 175.800 -0.248 0.000 1.072 129 F CA -2.804 54.986 58.000 -0.350 0.000 0.989 129 F CB 1.040 39.871 39.000 -0.282 0.000 1.193 129 F HN 0.308 nan 8.300 nan 0.000 0.481 130 P HA 0.046 nan 4.420 nan 0.000 0.265 130 P C -0.801 176.493 177.300 -0.011 0.000 1.193 130 P CA -0.217 62.847 63.100 -0.060 0.000 0.765 130 P CB 0.429 32.097 31.700 -0.053 0.000 0.823 131 K N 1.487 121.882 120.400 -0.009 0.000 2.258 131 K HA 0.347 4.672 4.320 0.009 0.000 0.264 131 K C 1.190 177.762 176.600 -0.048 0.000 1.007 131 K CA -0.211 56.062 56.287 -0.022 0.000 0.941 131 K CB 0.427 32.906 32.500 -0.035 0.000 0.966 131 K HN 0.563 nan 8.250 nan 0.000 0.480 132 G N 0.521 109.276 108.800 -0.075 0.000 2.494 132 G HA2 -0.016 3.950 3.960 0.009 0.000 0.270 132 G HA3 -0.016 3.950 3.960 0.009 0.000 0.270 132 G C -0.722 174.102 174.900 -0.126 0.000 1.423 132 G CA -0.339 44.695 45.100 -0.109 0.000 1.055 132 G HN 0.634 nan 8.290 nan 0.000 0.536 133 Q N 0.061 119.766 119.800 -0.158 0.000 2.297 133 Q HA 0.140 4.486 4.340 0.009 0.000 0.267 133 Q C -0.595 175.302 176.000 -0.170 0.000 1.006 133 Q CA 0.299 56.010 55.803 -0.153 0.000 0.896 133 Q CB 0.319 28.956 28.738 -0.169 0.000 1.186 133 Q HN 0.458 nan 8.270 nan 0.000 0.392 134 E N 3.183 123.290 120.200 -0.155 0.000 2.175 134 E HA 0.373 4.729 4.350 0.009 0.000 0.278 134 E C -1.153 175.338 176.600 -0.182 0.000 0.969 134 E CA -0.640 55.650 56.400 -0.183 0.000 0.796 134 E CB 1.421 31.026 29.700 -0.158 0.000 1.104 134 E HN 0.587 nan 8.360 nan 0.000 0.395 135 C N 2.272 121.430 119.300 -0.235 0.000 2.712 135 C HA 0.599 5.065 4.460 0.009 0.000 0.308 135 C C 0.545 175.359 174.990 -0.294 0.000 1.201 135 C CA -0.824 58.060 59.018 -0.223 0.000 1.554 135 C CB 0.968 28.580 27.740 -0.214 0.000 2.117 135 C HN 0.923 nan 8.230 nan 0.000 0.480 136 E N 0.512 120.590 120.200 -0.204 0.000 2.383 136 E HA 0.371 4.726 4.350 0.009 0.000 0.264 136 E C -0.883 175.604 176.600 -0.187 0.000 1.050 136 E CA -0.111 56.181 56.400 -0.179 0.000 0.896 136 E CB 0.298 nan 29.700 nan 0.000 0.982 136 E HN 0.625 nan 8.360 nan 0.000 0.424 137 Y N 1.833 122.101 120.300 -0.054 0.000 2.480 137 Y HA 0.254 4.805 4.550 0.001 0.000 0.338 137 Y C -0.622 175.251 175.900 -0.044 0.000 1.220 137 Y CA -1.031 57.037 58.100 -0.052 0.000 1.430 137 Y CB 0.355 38.786 38.460 -0.048 0.000 1.311 137 Y HN 0.592 nan 8.280 nan 0.000 0.575 154 E N 1.278 121.494 120.200 0.028 0.000 2.107 154 E HA -0.124 4.232 4.350 0.009 0.000 0.191 154 E C 1.448 178.073 176.600 0.041 0.000 0.982 154 E CA 1.105 57.523 56.400 0.031 0.000 0.809 154 E CB 0.166 29.881 29.700 0.026 0.000 0.756 154 E HN 0.172 nan 8.360 nan 0.000 0.459 155 K N 0.597 121.022 120.400 0.042 0.000 2.155 155 K HA -0.101 4.225 4.320 0.009 0.000 0.203 155 K C 2.311 178.951 176.600 0.067 0.000 1.052 155 K CA 0.736 57.056 56.287 0.054 0.000 0.948 155 K CB -0.085 32.444 32.500 0.048 0.000 0.728 155 K HN -0.014 nan 8.250 nan 0.000 0.448 156 K N 1.410 121.843 120.400 0.056 0.000 2.097 156 K HA -0.080 4.246 4.320 0.009 0.000 0.205 156 K C 1.978 178.620 176.600 0.070 0.000 1.050 156 K CA 1.203 57.525 56.287 0.059 0.000 0.938 156 K CB -0.001 32.524 32.500 0.042 0.000 0.718 156 K HN 0.062 nan 8.250 nan 0.000 0.442 157 A N 1.533 124.389 122.820 0.060 0.000 1.898 157 A HA -0.132 4.194 4.320 0.009 0.000 0.216 157 A C 2.112 179.742 177.584 0.075 0.000 1.181 157 A CA 1.104 53.176 52.037 0.058 0.000 0.620 157 A CB -0.559 18.468 19.000 0.044 0.000 0.819 157 A HN 0.337 nan 8.150 nan 0.000 0.442 158 L N 0.071 121.343 121.223 0.082 0.000 2.083 158 L HA -0.165 4.180 4.340 0.009 0.000 0.209 158 L C 2.004 178.972 176.870 0.163 0.000 1.083 158 L CA 2.368 57.269 54.840 0.101 0.000 0.752 158 L CB -0.520 41.595 42.059 0.094 0.000 0.899 158 L HN 0.442 nan 8.230 nan 0.000 0.433 159 D N -1.107 119.405 120.400 0.187 0.000 2.097 159 D HA -0.248 4.397 4.640 0.009 0.000 0.195 159 D C 2.056 178.562 176.300 0.343 0.000 0.989 159 D CA 1.209 55.389 54.000 0.299 0.000 0.827 159 D CB 0.174 41.084 40.800 0.183 0.000 0.966 159 D HN 0.385 nan 8.370 nan 0.000 0.456 160 Q N 0.560 120.478 119.800 0.197 0.000 2.170 160 Q HA -0.019 4.326 4.340 0.009 0.000 0.203 160 Q C 1.758 177.814 176.000 0.094 0.000 0.976 160 Q CA 1.717 57.610 55.803 0.150 0.000 0.858 160 Q CB -0.523 28.272 28.738 0.095 0.000 0.907 160 Q HN 0.227 nan 8.270 nan 0.000 0.433 161 A N -0.963 121.902 122.820 0.075 0.000 2.070 161 A HA -0.051 4.274 4.320 0.009 0.000 0.220 161 A C 1.899 179.450 177.584 -0.056 0.000 1.159 161 A CA 1.544 53.591 52.037 0.018 0.000 0.656 161 A CB -0.183 18.832 19.000 0.025 0.000 0.800 161 A HN 0.280 nan 8.150 nan 0.000 0.453 162 S N -1.025 114.611 115.700 -0.107 0.000 2.575 162 S HA 0.160 4.635 4.470 0.009 0.000 0.237 162 S C 1.218 175.387 174.600 -0.718 0.000 0.975 162 S CA 0.094 58.027 58.200 -0.445 0.000 0.960 162 S CB 0.239 63.046 63.200 -0.655 0.000 0.822 162 S HN 0.581 nan 8.310 nan 0.000 0.472 163 E N 2.693 122.750 120.200 -0.240 0.000 2.130 163 E HA -0.201 4.155 4.350 0.009 0.000 0.196 163 E C 1.595 178.145 176.600 -0.083 0.000 0.998 163 E CA 1.580 57.959 56.400 -0.036 0.000 0.806 163 E CB -0.067 29.686 29.700 0.088 0.000 0.738 163 E HN 0.582 nan 8.360 nan 0.000 0.459 164 E N -0.455 119.671 120.200 -0.123 0.000 2.153 164 E HA -0.159 4.197 4.350 0.009 0.000 0.194 164 E C 2.150 178.685 176.600 -0.109 0.000 0.988 164 E CA 1.163 57.520 56.400 -0.072 0.000 0.811 164 E CB -0.138 29.523 29.700 -0.065 0.000 0.746 164 E HN 0.384 nan 8.360 nan 0.000 0.466 165 I N -0.216 120.189 120.570 -0.274 0.000 2.202 165 I HA -0.236 3.939 4.170 0.009 0.000 0.242 165 I C 2.012 178.161 176.117 0.053 0.000 1.091 165 I CA 1.221 62.365 61.300 -0.259 0.000 1.368 165 I CB -0.376 37.328 38.000 -0.494 0.000 1.058 165 I HN 0.241 nan 8.210 nan 0.000 0.410 166 W N 0.818 122.245 121.300 0.210 0.000 2.363 166 W HA -0.214 4.451 4.660 0.008 0.000 0.296 166 W C 2.432 179.068 176.519 0.196 0.000 1.212 166 W CA 0.527 58.013 57.345 0.234 0.000 1.260 166 W CB -0.724 28.805 29.460 0.114 0.000 1.131 166 W HN 0.164 nan 8.180 nan 0.000 0.530 167 N N 0.799 119.695 118.700 0.327 0.000 2.120 167 N HA -0.188 4.557 4.740 0.009 0.000 0.188 167 N C 1.198 176.812 175.510 0.174 0.000 1.024 167 N CA 1.972 55.179 53.050 0.263 0.000 0.852 167 N CB -0.416 38.203 38.487 0.219 0.000 1.003 167 N HN -0.070 nan 8.380 nan 0.000 0.424 168 D N -0.581 119.857 120.400 0.064 0.000 2.097 168 D HA -0.121 4.524 4.640 0.009 0.000 0.195 168 D C 1.676 177.896 176.300 -0.132 0.000 0.989 168 D CA 0.863 54.800 54.000 -0.105 0.000 0.827 168 D CB -0.450 40.227 40.800 -0.205 0.000 0.966 168 D HN 0.319 nan 8.370 nan 0.000 0.456 169 F N 0.995 120.958 119.950 0.021 0.000 2.126 169 F HA -0.130 4.403 4.527 0.010 0.000 0.299 169 F C 2.620 178.405 175.800 -0.024 0.000 1.096 169 F CA 1.105 59.119 58.000 0.024 0.000 1.255 169 F CB -0.011 39.054 39.000 0.109 0.000 0.997 169 F HN -0.158 nan 8.300 nan 0.000 0.479 170 R N -0.102 120.508 120.500 0.185 0.000 2.092 170 R HA -0.175 4.171 4.340 0.009 0.000 0.231 170 R C 2.155 178.396 176.300 -0.099 0.000 1.119 170 R CA 1.498 57.643 56.100 0.076 0.000 0.970 170 R CB -0.408 29.974 30.300 0.136 0.000 0.864 170 R HN 0.360 nan 8.270 nan 0.000 0.440 171 E N 0.606 120.600 120.200 -0.345 0.000 2.051 171 E HA -0.195 4.161 4.350 0.009 0.000 0.192 171 E C 1.886 178.258 176.600 -0.381 0.000 0.991 171 E CA 1.248 57.140 56.400 -0.846 0.000 0.799 171 E CB -0.054 28.830 29.700 -1.361 0.000 0.748 171 E HN 0.359 nan 8.360 nan 0.000 0.449 172 A N 1.080 123.768 122.820 -0.221 0.000 1.933 172 A HA -0.087 4.239 4.320 0.009 0.000 0.218 172 A C 2.355 179.942 177.584 0.005 0.000 1.175 172 A CA 1.764 53.747 52.037 -0.090 0.000 0.628 172 A CB -0.676 18.291 19.000 -0.053 0.000 0.814 172 A HN 0.431 nan 8.150 nan 0.000 0.444 173 A N -0.405 122.422 122.820 0.011 0.000 1.898 173 A HA -0.086 4.239 4.320 0.009 0.000 0.216 173 A C 1.963 179.590 177.584 0.072 0.000 1.181 173 A CA 1.980 54.044 52.037 0.045 0.000 0.620 173 A CB -0.421 18.594 19.000 0.024 0.000 0.819 173 A HN 0.493 nan 8.150 nan 0.000 0.442 174 E N 0.451 120.664 120.200 0.021 0.000 2.110 174 E HA -0.073 4.283 4.350 0.009 0.000 0.193 174 E C 2.002 178.662 176.600 0.100 0.000 0.988 174 E CA 1.541 57.974 56.400 0.055 0.000 0.804 174 E CB -0.475 29.244 29.700 0.030 0.000 0.745 174 E HN 0.462 nan 8.360 nan 0.000 0.458 175 A N -0.366 122.499 122.820 0.075 0.000 1.877 175 A HA -0.237 4.088 4.320 0.009 0.000 0.216 175 A C 2.169 179.877 177.584 0.207 0.000 1.186 175 A CA 2.029 54.132 52.037 0.111 0.000 0.620 175 A CB -1.084 17.956 19.000 0.066 0.000 0.822 175 A HN 0.523 nan 8.150 nan 0.000 0.443 176 H N -0.548 118.606 119.070 0.141 0.000 2.319 176 H HA -0.084 4.478 4.556 0.010 0.000 0.299 176 H C 2.344 177.813 175.328 0.235 0.000 1.092 176 H CA 2.149 58.325 56.048 0.212 0.000 1.302 176 H CB -0.040 29.733 29.762 0.019 0.000 1.373 176 H HN 0.424 nan 8.280 nan 0.000 0.497 177 R N -0.153 120.504 120.500 0.262 0.000 2.083 177 R HA -0.153 4.193 4.340 0.009 0.000 0.237 177 R C 2.501 178.883 176.300 0.137 0.000 1.137 177 R CA 1.929 58.126 56.100 0.161 0.000 0.951 177 R CB -0.122 30.238 30.300 0.100 0.000 0.851 177 R HN 0.573 nan 8.270 nan 0.000 0.434 178 Q N -0.165 119.721 119.800 0.143 0.000 2.083 178 Q HA -0.095 4.251 4.340 0.009 0.000 0.198 178 Q C 2.262 178.358 176.000 0.159 0.000 0.969 178 Q CA 1.284 57.165 55.803 0.130 0.000 0.838 178 Q CB 0.015 28.819 28.738 0.111 0.000 0.900 178 Q HN 0.162 nan 8.270 nan 0.000 0.436 179 V N 2.260 122.280 119.914 0.176 0.000 2.255 179 V HA -0.330 3.795 4.120 0.009 0.000 0.247 179 V C 2.542 178.735 176.094 0.164 0.000 1.051 179 V CA 2.414 64.824 62.300 0.184 0.000 1.018 179 V CB -0.827 31.064 31.823 0.112 0.000 0.641 179 V HN 0.465 nan 8.190 nan 0.000 0.445 180 R N 1.219 121.826 120.500 0.178 0.000 2.081 180 R HA -0.247 4.099 4.340 0.009 0.000 0.235 180 R C 2.249 178.541 176.300 -0.014 0.000 1.131 180 R CA 2.214 58.391 56.100 0.129 0.000 0.960 180 R CB -0.604 29.814 30.300 0.196 0.000 0.856 180 R HN 0.490 nan 8.270 nan 0.000 0.436 181 K N 0.221 120.643 120.400 0.036 0.000 2.063 181 K HA -0.256 4.069 4.320 0.009 0.000 0.208 181 K C 2.109 178.745 176.600 0.059 0.000 1.048 181 K CA 1.650 57.953 56.287 0.026 0.000 0.928 181 K CB -0.466 32.075 32.500 0.068 0.000 0.713 181 K HN 0.299 nan 8.250 nan 0.000 0.442 182 Y N 0.965 121.262 120.300 -0.006 0.000 2.114 182 Y HA -0.196 4.359 4.550 0.009 0.000 0.284 182 Y C 1.856 177.634 175.900 -0.203 0.000 1.143 182 Y CA 1.560 59.690 58.100 0.050 0.000 1.135 182 Y CB -0.625 37.939 38.460 0.173 0.000 0.980 182 Y HN -0.100 nan 8.280 nan 0.000 0.499 183 V N 0.894 120.523 119.914 -0.475 0.000 2.282 183 V HA -0.409 3.716 4.120 0.009 0.000 0.249 183 V C 2.512 178.015 176.094 -0.985 0.000 1.057 183 V CA 2.503 64.108 62.300 -1.159 0.000 1.032 183 V CB -0.775 30.725 31.823 -0.537 0.000 0.645 183 V HN 0.479 nan 8.190 nan 0.000 0.447 184 M N 0.655 119.996 119.600 -0.431 0.000 2.279 184 M HA -0.153 4.333 4.480 0.009 0.000 0.264 184 M C 2.349 178.519 176.300 -0.218 0.000 1.062 184 M CA 2.000 57.148 55.300 -0.253 0.000 1.099 184 M CB -0.544 31.954 32.600 -0.169 0.000 1.394 184 M HN 0.610 nan 8.290 nan 0.000 0.426 185 S N 0.236 115.788 115.700 -0.247 0.000 2.428 185 S HA -0.104 4.372 4.470 0.009 0.000 0.230 185 S C 1.514 176.114 174.600 -0.000 0.000 1.014 185 S CA 0.663 58.823 58.200 -0.066 0.000 0.957 185 S CB -0.498 62.742 63.200 0.067 0.000 0.784 185 S HN 0.809 nan 8.310 nan 0.000 0.499 186 W N 0.152 121.418 121.300 -0.056 0.000 2.741 186 W HA 0.509 5.174 4.660 0.010 0.000 0.317 186 W C 0.337 176.855 176.519 -0.002 0.000 1.029 186 W CA -0.949 56.365 57.345 -0.050 0.000 1.511 186 W CB -0.311 29.069 29.460 -0.133 0.000 1.025 186 W HN 0.118 nan 8.180 nan 0.000 0.554 187 I N 4.163 124.629 120.570 -0.173 0.000 2.668 187 I HA 0.063 4.238 4.170 0.009 0.000 0.285 187 I C -0.271 176.005 176.117 0.265 0.000 1.168 187 I CA 1.042 62.376 61.300 0.056 0.000 1.424 187 I CB 0.437 38.345 38.000 -0.153 0.000 1.377 187 I HN -0.211 nan 8.210 nan 0.000 0.560 188 K N 7.168 127.698 120.400 0.217 0.000 2.551 188 K HA 0.477 4.802 4.320 0.009 0.000 0.269 188 K C -2.694 173.803 176.600 -0.171 0.000 0.949 188 K CA -1.684 54.548 56.287 -0.092 0.000 0.849 188 K CB 1.697 34.170 32.500 -0.045 0.000 1.411 188 K HN 0.211 nan 8.250 nan 0.000 0.432 189 P HA 0.123 nan 4.420 nan 0.000 0.269 189 P C 0.691 177.941 177.300 -0.085 0.000 1.209 189 P CA 0.715 63.686 63.100 -0.215 0.000 0.776 189 P CB 0.539 32.083 31.700 -0.260 0.000 0.876 190 G N 1.042 109.838 108.800 -0.007 0.000 2.339 190 G HA2 -0.202 3.763 3.960 0.009 0.000 0.209 190 G HA3 -0.202 3.763 3.960 0.009 0.000 0.209 190 G C 0.130 175.050 174.900 0.034 0.000 1.015 190 G CA -0.293 44.812 45.100 0.009 0.000 0.635 190 G HN 0.462 nan 8.290 nan 0.000 0.499 191 M N 2.738 122.371 119.600 0.055 0.000 2.242 191 M HA 0.446 4.932 4.480 0.009 0.000 0.344 191 M C 1.295 177.649 176.300 0.090 0.000 1.140 191 M CA 0.454 55.802 55.300 0.080 0.000 1.160 191 M CB 0.935 33.614 32.600 0.132 0.000 1.491 191 M HN 0.468 nan 8.290 nan 0.000 0.459 192 T N -0.452 114.151 114.554 0.082 0.000 2.868 192 T HA 0.212 4.568 4.350 0.009 0.000 0.292 192 T C 1.195 175.964 174.700 0.116 0.000 1.028 192 T CA -0.928 61.226 62.100 0.090 0.000 1.059 192 T CB 0.836 69.749 68.868 0.074 0.000 0.991 192 T HN 0.569 nan 8.240 nan 0.000 0.531 193 M N 1.149 120.830 119.600 0.134 0.000 2.159 193 M HA 0.042 4.527 4.480 0.009 0.000 0.263 193 M C 2.201 178.572 176.300 0.117 0.000 1.063 193 M CA 1.199 56.593 55.300 0.156 0.000 1.110 193 M CB -1.487 31.254 32.600 0.235 0.000 1.374 193 M HN 0.698 nan 8.290 nan 0.000 0.411 194 I N 0.083 120.711 120.570 0.098 0.000 2.179 194 I HA -0.305 3.870 4.170 0.009 0.000 0.242 194 I C 2.235 178.398 176.117 0.076 0.000 1.088 194 I CA 1.387 62.733 61.300 0.076 0.000 1.357 194 I CB -0.354 37.688 38.000 0.070 0.000 1.051 194 I HN 0.376 nan 8.210 nan 0.000 0.409 195 E N 0.846 121.088 120.200 0.070 0.000 2.085 195 E HA -0.223 4.133 4.350 0.009 0.000 0.194 195 E C 2.245 178.884 176.600 0.065 0.000 0.994 195 E CA 1.340 57.765 56.400 0.041 0.000 0.801 195 E CB -0.098 29.616 29.700 0.024 0.000 0.743 195 E HN 0.477 nan 8.360 nan 0.000 0.453 196 I N 0.580 121.242 120.570 0.153 0.000 2.142 196 I HA -0.341 3.834 4.170 0.009 0.000 0.240 196 I C 2.416 178.682 176.117 0.249 0.000 1.078 196 I CA 0.877 62.355 61.300 0.296 0.000 1.343 196 I CB -0.271 37.889 38.000 0.267 0.000 1.046 196 I HN 0.263 nan 8.210 nan 0.000 0.405 197 C N 0.465 119.855 119.300 0.150 0.000 2.440 197 C HA -0.114 4.352 4.460 0.009 0.000 0.278 197 C C 2.659 177.728 174.990 0.131 0.000 1.295 197 C CA 0.679 59.770 59.018 0.121 0.000 1.738 197 C CB -1.054 26.732 27.740 0.076 0.000 1.987 197 C HN 0.488 nan 8.230 nan 0.000 0.492 198 E N 0.676 120.941 120.200 0.109 0.000 2.072 198 E HA -0.214 4.142 4.350 0.009 0.000 0.191 198 E C 2.183 178.822 176.600 0.066 0.000 0.985 198 E CA 0.934 57.389 56.400 0.092 0.000 0.801 198 E CB -0.157 29.582 29.700 0.066 0.000 0.750 198 E HN 0.574 nan 8.360 nan 0.000 0.452 199 K N 1.033 121.449 120.400 0.026 0.000 2.057 199 K HA -0.125 4.201 4.320 0.009 0.000 0.206 199 K C 2.252 178.955 176.600 0.170 0.000 1.050 199 K CA 0.682 56.945 56.287 -0.040 0.000 0.935 199 K CB -0.076 32.151 32.500 -0.455 0.000 0.715 199 K HN 0.075 nan 8.250 nan 0.000 0.439 200 L N 1.165 122.550 121.223 0.270 0.000 2.017 200 L HA -0.212 4.134 4.340 0.009 0.000 0.208 200 L C 1.941 178.856 176.870 0.076 0.000 1.073 200 L CA 1.706 56.665 54.840 0.197 0.000 0.745 200 L CB -0.146 41.929 42.059 0.027 0.000 0.894 200 L HN 0.249 nan 8.230 nan 0.000 0.432 201 E N -0.479 119.772 120.200 0.086 0.000 2.106 201 E HA -0.240 4.116 4.350 0.009 0.000 0.192 201 E C 1.831 178.463 176.600 0.054 0.000 0.984 201 E CA 1.238 57.690 56.400 0.086 0.000 0.806 201 E CB -0.091 29.715 29.700 0.176 0.000 0.750 201 E HN 0.565 nan 8.360 nan 0.000 0.458 202 D N 0.145 120.583 120.400 0.063 0.000 2.104 202 D HA -0.175 4.470 4.640 0.009 0.000 0.194 202 D C 2.076 178.400 176.300 0.040 0.000 0.994 202 D CA 0.916 54.938 54.000 0.038 0.000 0.830 202 D CB -0.070 40.752 40.800 0.038 0.000 0.959 202 D HN 0.225 nan 8.370 nan 0.000 0.452 203 C N 0.120 119.475 119.300 0.093 0.000 2.446 203 C HA -0.077 4.389 4.460 0.009 0.000 0.277 203 C C 3.105 178.124 174.990 0.048 0.000 1.275 203 C CA 1.342 60.406 59.018 0.077 0.000 1.727 203 C CB -0.958 26.911 27.740 0.215 0.000 2.010 203 C HN 0.231 nan 8.230 nan 0.000 0.486 204 S N -0.153 115.578 115.700 0.052 0.000 2.359 204 S HA -0.166 4.310 4.470 0.009 0.000 0.224 204 S C 2.092 176.705 174.600 0.022 0.000 1.035 204 S CA 1.514 59.746 58.200 0.054 0.000 1.018 204 S CB -0.381 62.855 63.200 0.061 0.000 0.876 204 S HN 0.725 nan 8.310 nan 0.000 0.448 205 R N 0.314 120.810 120.500 -0.006 0.000 2.091 205 R HA -0.065 4.281 4.340 0.009 0.000 0.238 205 R C 2.429 178.709 176.300 -0.034 0.000 1.136 205 R CA 1.591 57.667 56.100 -0.041 0.000 0.959 205 R CB -0.233 30.029 30.300 -0.063 0.000 0.856 205 R HN 0.232 nan 8.270 nan 0.000 0.437 206 K N 0.623 121.010 120.400 -0.021 0.000 2.001 206 K HA -0.040 4.285 4.320 0.009 0.000 0.208 206 K C 1.977 178.569 176.600 -0.014 0.000 1.048 206 K CA 1.167 57.441 56.287 -0.022 0.000 0.932 206 K CB -0.172 32.312 32.500 -0.026 0.000 0.715 206 K HN 0.082 nan 8.250 nan 0.000 0.437 207 L N -0.170 121.053 121.223 -0.001 0.000 2.109 207 L HA -0.075 4.271 4.340 0.009 0.000 0.207 207 L C 2.055 178.926 176.870 0.003 0.000 1.086 207 L CA 0.578 55.426 54.840 0.014 0.000 0.760 207 L CB -0.255 41.826 42.059 0.036 0.000 0.910 207 L HN 0.141 nan 8.230 nan 0.000 0.437 208 I N 0.256 120.817 120.570 -0.015 0.000 3.291 208 I HA -0.099 4.076 4.170 0.009 0.000 0.279 208 I C 1.080 177.152 176.117 -0.074 0.000 1.294 208 I CA 0.456 61.721 61.300 -0.058 0.000 1.428 208 I CB -0.406 37.552 38.000 -0.069 0.000 1.070 208 I HN 0.143 nan 8.210 nan 0.000 0.478 209 K N 2.196 122.568 120.400 -0.048 0.000 3.619 209 K HA -0.255 4.071 4.320 0.009 0.000 0.275 209 K C 0.187 176.745 176.600 -0.069 0.000 0.993 209 K CA 0.502 56.762 56.287 -0.045 0.000 0.787 209 K CB -1.145 31.339 32.500 -0.028 0.000 1.431 209 K HN 0.560 nan 8.250 nan 0.000 0.451 210 E N 1.268 121.422 120.200 -0.077 0.000 2.608 210 E HA -0.132 4.224 4.350 0.009 0.000 0.259 210 E C -0.350 176.203 176.600 -0.079 0.000 0.951 210 E CA 0.432 56.776 56.400 -0.094 0.000 0.945 210 E CB 0.329 29.971 29.700 -0.096 0.000 0.916 210 E HN 0.381 nan 8.360 nan 0.000 0.477 211 N N 3.872 122.524 118.700 -0.080 0.000 2.732 211 N HA 0.210 4.956 4.740 0.009 0.000 0.247 211 N C -0.088 175.397 175.510 -0.041 0.000 1.305 211 N CA 0.584 53.599 53.050 -0.057 0.000 0.762 211 N CB 0.742 39.200 38.487 -0.048 0.000 1.361 211 N HN 0.738 nan 8.380 nan 0.000 0.545 212 G N 1.850 110.619 108.800 -0.051 0.000 2.652 212 G HA2 -0.335 3.631 3.960 0.009 0.000 0.318 212 G HA3 -0.335 3.631 3.960 0.009 0.000 0.318 212 G C 0.690 175.603 174.900 0.022 0.000 1.295 212 G CA 0.678 45.749 45.100 -0.047 0.000 0.999 212 G HN 0.507 nan 8.290 nan 0.000 0.548 213 L N 0.951 122.205 121.223 0.052 0.000 2.591 213 L HA 0.191 4.536 4.340 0.009 0.000 0.228 213 L C 2.300 179.386 176.870 0.359 0.000 1.133 213 L CA 0.777 55.731 54.840 0.190 0.000 0.880 213 L CB -0.263 41.807 42.059 0.020 0.000 1.033 213 L HN 0.494 nan 8.230 nan 0.000 0.450 214 N N 0.068 118.871 118.700 0.171 0.000 2.415 214 N HA 0.163 4.909 4.740 0.009 0.000 0.176 214 N C 0.318 175.810 175.510 -0.030 0.000 1.042 214 N CA 0.414 53.540 53.050 0.127 0.000 0.902 214 N CB 0.429 38.944 38.487 0.047 0.000 0.986 214 N HN 0.236 nan 8.380 nan 0.000 0.447 215 A N -0.301 122.421 122.820 -0.164 0.000 2.513 215 A HA 0.763 5.088 4.320 0.009 0.000 0.296 215 A C -0.324 177.010 177.584 -0.418 0.000 1.052 215 A CA -0.239 51.541 52.037 -0.428 0.000 0.714 215 A CB 1.101 19.963 19.000 -0.229 0.000 1.279 215 A HN 0.190 nan 8.150 nan 0.000 0.397 216 G N 0.030 108.455 108.800 -0.625 0.000 2.356 216 G HA2 0.491 4.457 3.960 0.009 0.000 0.281 216 G HA3 0.491 4.457 3.960 0.009 0.000 0.281 216 G C -1.560 173.341 174.900 0.001 0.000 1.246 216 G CA -0.777 44.213 45.100 -0.184 0.000 0.889 216 G HN 0.941 nan 8.290 nan 0.000 0.486 217 L N 1.360 122.626 121.223 0.072 0.000 2.290 217 L HA 0.502 4.848 4.340 0.009 0.000 0.284 217 L C 1.673 178.711 176.870 0.281 0.000 1.078 217 L CA -0.162 54.754 54.840 0.126 0.000 0.815 217 L CB 1.489 43.541 42.059 -0.011 0.000 1.162 217 L HN 0.790 nan 8.230 nan 0.000 0.435 218 A N 4.853 127.793 122.820 0.200 0.000 2.016 218 A HA 0.145 4.471 4.320 0.009 0.000 0.217 218 A C 0.452 178.225 177.584 0.315 0.000 1.162 218 A CA 0.934 53.093 52.037 0.202 0.000 0.662 218 A CB -0.052 19.028 19.000 0.133 0.000 0.812 218 A HN 0.724 nan 8.150 nan 0.000 0.450 219 F N -5.286 114.858 119.950 0.323 0.000 2.770 219 F HA 0.644 5.176 4.527 0.009 0.000 0.313 219 F C -3.528 172.357 175.800 0.142 0.000 1.154 219 F CA -2.715 55.383 58.000 0.163 0.000 0.923 219 F CB 0.326 39.321 39.000 -0.008 0.000 1.301 219 F HN -0.292 nan 8.300 nan 0.000 0.449 220 P HA 0.174 nan 4.420 nan 0.000 0.270 220 P C -0.588 176.723 177.300 0.018 0.000 1.223 220 P CA -0.136 62.659 63.100 -0.508 0.000 0.785 220 P CB 0.611 31.616 31.700 -1.159 0.000 0.923 221 T N 1.613 116.193 114.554 0.044 0.000 2.775 221 T HA 0.289 4.645 4.350 0.009 0.000 0.281 221 T C 0.914 175.709 174.700 0.158 0.000 0.908 221 T CA -0.159 62.044 62.100 0.172 0.000 1.123 221 T CB -0.550 68.387 68.868 0.116 0.000 0.879 221 T HN 0.501 nan 8.240 nan 0.000 0.547 222 G N 1.290 110.261 108.800 0.285 0.000 2.365 222 G HA2 0.330 4.296 3.960 0.009 0.000 0.249 222 G HA3 0.330 4.296 3.960 0.009 0.000 0.249 222 G C 0.727 175.706 174.900 0.131 0.000 1.288 222 G CA -0.711 44.533 45.100 0.240 0.000 0.887 222 G HN 1.005 nan 8.290 nan 0.000 0.524 223 C N 0.488 119.867 119.300 0.131 0.000 3.214 223 C HA 0.506 4.971 4.460 0.009 0.000 0.261 223 C C 0.624 175.744 174.990 0.218 0.000 2.279 223 C CA -1.192 57.897 59.018 0.119 0.000 1.606 223 C CB -1.232 26.578 27.740 0.116 0.000 3.251 223 C HN 0.548 nan 8.230 nan 0.000 0.443 224 S N 1.904 117.713 115.700 0.181 0.000 2.575 224 S HA 0.307 4.783 4.470 0.009 0.000 0.295 224 S C -0.074 174.510 174.600 -0.028 0.000 1.267 224 S CA 0.461 58.726 58.200 0.108 0.000 1.074 224 S CB 0.249 63.467 63.200 0.029 0.000 0.829 224 S HN 0.644 nan 8.310 nan 0.000 0.497 225 L N 4.098 125.256 121.223 -0.108 0.000 2.307 225 L HA 0.413 4.758 4.340 0.009 0.000 0.284 225 L C 0.841 177.633 176.870 -0.131 0.000 1.023 225 L CA -0.728 54.038 54.840 -0.123 0.000 0.810 225 L CB 0.731 42.706 42.059 -0.140 0.000 1.231 225 L HN 0.691 nan 8.230 nan 0.000 0.423 226 N N 2.178 120.816 118.700 -0.104 0.000 1.742 226 N HA -0.324 4.422 4.740 0.009 0.000 0.162 226 N C 0.934 176.378 175.510 -0.111 0.000 0.678 226 N CA 1.945 54.958 53.050 -0.061 0.000 1.210 226 N CB -0.925 37.541 38.487 -0.034 0.000 1.358 226 N HN 0.915 nan 8.380 nan 0.000 0.440 227 N N 1.330 119.933 118.700 -0.161 0.000 2.459 227 N HA -0.035 4.710 4.740 0.009 0.000 0.181 227 N C 0.488 175.882 175.510 -0.193 0.000 1.046 227 N CA 0.637 53.574 53.050 -0.188 0.000 0.904 227 N CB -0.445 37.926 38.487 -0.194 0.000 0.964 227 N HN 0.490 nan 8.380 nan 0.000 0.444 228 c N 0.963 119.450 118.600 -0.188 0.000 2.394 228 c HA 0.656 5.232 4.570 0.009 0.000 0.362 228 c C 1.604 175.594 174.090 -0.167 0.000 1.268 228 c CA -0.337 55.870 56.329 -0.204 0.000 1.828 228 c CB -0.108 42.278 42.510 -0.208 0.000 2.442 228 c HN 0.546 nan 8.230 nan 0.000 0.549 229 A N 3.895 126.590 122.820 -0.208 0.000 2.014 229 A HA 0.686 5.011 4.320 0.009 0.000 0.210 229 A C 0.821 178.331 177.584 -0.123 0.000 1.188 229 A CA 0.941 52.879 52.037 -0.165 0.000 0.731 229 A CB -0.004 18.785 19.000 -0.352 0.000 0.858 229 A HN 1.292 nan 8.150 nan 0.000 0.464 230 A N -2.880 119.784 122.820 -0.259 0.000 2.610 230 A HA 0.595 4.920 4.320 0.009 0.000 0.291 230 A C 0.082 177.490 177.584 -0.292 0.000 1.086 230 A CA 0.132 51.995 52.037 -0.291 0.000 0.677 230 A CB -0.098 18.538 19.000 -0.607 0.000 1.278 230 A HN 0.716 nan 8.150 nan 0.000 0.414 231 H N -2.291 116.615 119.070 -0.273 0.000 3.080 231 H HA -0.235 4.327 4.556 0.009 0.000 0.254 231 H C -0.533 174.438 175.328 -0.595 0.000 1.179 231 H CA 1.364 56.998 56.048 -0.690 0.000 1.144 231 H CB -1.508 27.935 29.762 -0.532 0.000 1.261 231 H HN 0.736 nan 8.280 nan 0.000 0.333 232 Y N 1.107 121.293 120.300 -0.190 0.000 2.328 232 Y HA 0.497 5.053 4.550 0.009 0.000 0.337 232 Y C -0.198 175.753 175.900 0.085 0.000 1.008 232 Y CA -0.149 57.911 58.100 -0.067 0.000 1.129 232 Y CB 1.821 40.249 38.460 -0.054 0.000 1.185 232 Y HN 0.123 nan 8.280 nan 0.000 0.476 233 T N 8.600 122.746 114.554 -0.679 0.000 2.933 233 T HA 0.437 4.793 4.350 0.009 0.000 0.305 233 T C -3.067 171.119 174.700 -0.856 0.000 1.092 233 T CA -2.064 59.610 62.100 -0.711 0.000 1.008 233 T CB 1.522 70.257 68.868 -0.222 0.000 1.102 233 T HN 0.499 nan 8.240 nan 0.000 0.469 234 P HA 0.241 nan 4.420 nan 0.000 0.271 234 P C -0.623 176.619 177.300 -0.096 0.000 1.216 234 P CA -0.362 62.588 63.100 -0.250 0.000 0.776 234 P CB 0.586 32.263 31.700 -0.039 0.000 0.881 235 N N 0.168 118.872 118.700 0.008 0.000 2.447 235 N HA 0.347 5.092 4.740 0.009 0.000 0.271 235 N C 0.034 175.588 175.510 0.074 0.000 1.226 235 N CA -0.512 52.572 53.050 0.056 0.000 0.980 235 N CB 0.405 38.950 38.487 0.096 0.000 1.206 235 N HN 0.421 nan 8.380 nan 0.000 0.558 236 A N -0.517 122.359 122.820 0.093 0.000 2.561 236 A HA 0.375 4.701 4.320 0.009 0.000 0.234 236 A C 1.355 178.983 177.584 0.074 0.000 1.055 236 A CA 0.915 53.004 52.037 0.087 0.000 0.756 236 A CB -0.898 18.161 19.000 0.098 0.000 0.986 236 A HN 0.966 nan 8.150 nan 0.000 0.505 237 G N 1.209 110.049 108.800 0.067 0.000 2.234 237 G HA2 -0.240 3.726 3.960 0.009 0.000 0.260 237 G HA3 -0.240 3.726 3.960 0.009 0.000 0.260 237 G C 0.211 175.152 174.900 0.067 0.000 0.987 237 G CA 0.508 45.644 45.100 0.060 0.000 0.625 237 G HN 1.095 nan 8.290 nan 0.000 0.532 238 D N 1.571 122.020 120.400 0.082 0.000 2.412 238 D HA 0.354 5.000 4.640 0.009 0.000 0.257 238 D C 1.834 178.189 176.300 0.093 0.000 1.217 238 D CA 0.949 55.011 54.000 0.102 0.000 0.897 238 D CB 0.742 41.627 40.800 0.141 0.000 1.132 238 D HN 0.401 nan 8.370 nan 0.000 0.493 239 T N -0.252 114.350 114.554 0.080 0.000 3.122 239 T HA 0.063 4.418 4.350 0.009 0.000 0.250 239 T C 0.780 175.523 174.700 0.072 0.000 1.067 239 T CA -0.440 61.700 62.100 0.068 0.000 0.966 239 T CB -0.249 68.650 68.868 0.051 0.000 1.002 239 T HN 0.220 nan 8.240 nan 0.000 0.542 240 T N 2.839 117.446 114.554 0.090 0.000 2.905 240 T HA 0.296 4.652 4.350 0.009 0.000 0.299 240 T C 0.000 174.753 174.700 0.088 0.000 1.024 240 T CA -0.086 62.064 62.100 0.083 0.000 1.151 240 T CB 0.645 69.574 68.868 0.100 0.000 0.987 240 T HN 0.160 nan 8.240 nan 0.000 0.535 241 V N 4.556 124.513 119.914 0.071 0.000 2.513 241 V HA 0.358 4.483 4.120 0.009 0.000 0.299 241 V C 0.066 176.208 176.094 0.080 0.000 1.035 241 V CA -1.034 61.310 62.300 0.073 0.000 0.889 241 V CB 1.804 33.661 31.823 0.057 0.000 0.988 241 V HN 0.693 nan 8.190 nan 0.000 0.440 242 L N 5.322 126.603 121.223 0.096 0.000 2.410 242 L HA 0.335 4.681 4.340 0.009 0.000 0.273 242 L C 0.128 177.062 176.870 0.107 0.000 1.144 242 L CA 0.746 55.657 54.840 0.120 0.000 0.863 242 L CB 0.536 42.691 42.059 0.160 0.000 1.140 242 L HN 0.623 nan 8.230 nan 0.000 0.463 243 Q N 3.204 123.084 119.800 0.132 0.000 2.248 243 Q HA 0.076 4.422 4.340 0.009 0.000 0.263 243 Q C 0.214 176.341 176.000 0.212 0.000 1.007 243 Q CA -0.463 55.425 55.803 0.143 0.000 0.877 243 Q CB 1.011 29.829 28.738 0.134 0.000 1.315 243 Q HN 0.742 nan 8.270 nan 0.000 0.454 244 Y N 1.677 122.030 120.300 0.089 0.000 2.207 244 Y HA -0.202 4.354 4.550 0.010 0.000 0.287 244 Y C 0.847 176.911 175.900 0.273 0.000 1.156 244 Y CA 2.083 60.267 58.100 0.139 0.000 1.182 244 Y CB 0.426 38.921 38.460 0.058 0.000 0.979 244 Y HN 0.568 nan 8.280 nan 0.000 0.521 245 D N 0.306 120.788 120.400 0.136 0.000 2.328 245 D HA -0.005 4.640 4.640 0.009 0.000 0.226 245 D C -0.351 176.052 176.300 0.172 0.000 1.066 245 D CA 0.303 54.369 54.000 0.110 0.000 0.861 245 D CB -0.168 40.744 40.800 0.187 0.000 0.912 245 D HN 0.365 nan 8.370 nan 0.000 0.521 246 D N 0.759 121.235 120.400 0.126 0.000 2.372 246 D HA 0.170 4.815 4.640 0.009 0.000 0.243 246 D C 0.193 176.405 176.300 -0.146 0.000 1.121 246 D CA -0.118 53.905 54.000 0.038 0.000 0.898 246 D CB 1.773 42.619 40.800 0.077 0.000 1.202 246 D HN 0.061 nan 8.370 nan 0.000 0.428 247 I N 1.951 122.352 120.570 -0.282 0.000 2.390 247 I HA 0.206 4.382 4.170 0.009 0.000 0.283 247 I C -1.163 174.791 176.117 -0.272 0.000 1.016 247 I CA -0.517 60.514 61.300 -0.449 0.000 1.151 247 I CB 0.554 38.082 38.000 -0.786 0.000 1.293 247 I HN 0.259 nan 8.210 nan 0.000 0.458 248 C N 7.562 126.709 119.300 -0.255 0.000 2.303 248 C HA 0.555 5.021 4.460 0.009 0.000 0.326 248 C C -0.190 174.638 174.990 -0.270 0.000 1.285 248 C CA -0.552 58.350 59.018 -0.193 0.000 1.675 248 C CB 0.220 27.883 27.740 -0.128 0.000 2.289 248 C HN 0.709 nan 8.230 nan 0.000 0.512 249 K N 6.183 126.449 120.400 -0.223 0.000 2.268 249 K HA 0.514 4.840 4.320 0.009 0.000 0.276 249 K C -0.316 176.124 176.600 -0.267 0.000 1.080 249 K CA -0.101 56.011 56.287 -0.291 0.000 0.910 249 K CB 0.356 32.749 32.500 -0.178 0.000 1.163 249 K HN 0.552 nan 8.250 nan 0.000 0.465 250 I N 2.975 123.242 120.570 -0.504 0.000 2.301 250 I HA 0.158 4.334 4.170 0.009 0.000 0.292 250 I C -0.377 175.596 176.117 -0.240 0.000 1.046 250 I CA -0.333 60.711 61.300 -0.428 0.000 1.282 250 I CB 0.862 38.360 38.000 -0.837 0.000 1.409 250 I HN 0.533 nan 8.210 nan 0.000 0.484 251 D N 8.720 129.179 120.400 0.099 0.000 2.542 251 D HA 0.475 5.120 4.640 0.009 0.000 0.252 251 D C -1.140 175.484 176.300 0.540 0.000 1.222 251 D CA -0.217 53.942 54.000 0.265 0.000 0.895 251 D CB 1.010 41.940 40.800 0.217 0.000 1.207 251 D HN 0.259 nan 8.370 nan 0.000 0.558 252 F N 0.848 121.015 119.950 0.361 0.000 2.626 252 F HA 0.909 5.442 4.527 0.010 0.000 0.311 252 F C -0.363 175.389 175.800 -0.081 0.000 1.088 252 F CA -1.018 57.052 58.000 0.117 0.000 0.949 252 F CB 1.629 40.673 39.000 0.074 0.000 1.322 252 F HN 0.245 nan 8.300 nan 0.000 0.461 253 G N 0.088 108.442 108.800 -0.743 0.000 2.563 253 G HA2 0.632 4.597 3.960 0.009 0.000 0.302 253 G HA3 0.632 4.597 3.960 0.009 0.000 0.302 253 G C -1.586 173.230 174.900 -0.140 0.000 1.301 253 G CA -0.763 43.949 45.100 -0.646 0.000 0.965 253 G HN 1.004 nan 8.290 nan 0.000 0.480 254 T N -1.304 113.266 114.554 0.027 0.000 2.916 254 T HA 0.806 5.161 4.350 0.009 0.000 0.292 254 T C -0.656 174.116 174.700 0.121 0.000 1.055 254 T CA -0.884 61.277 62.100 0.101 0.000 1.009 254 T CB 2.162 71.106 68.868 0.127 0.000 1.118 254 T HN 1.082 nan 8.240 nan 0.000 0.497 255 H N 0.020 119.070 119.070 -0.033 0.000 3.016 255 H HA 0.609 5.170 4.556 0.009 0.000 0.362 255 H C -2.001 173.251 175.328 -0.127 0.000 1.233 255 H CA -1.402 54.586 56.048 -0.100 0.000 1.124 255 H CB 1.494 31.190 29.762 -0.109 0.000 1.850 255 H HN 0.530 nan 8.280 nan 0.000 0.549 256 I N 1.918 122.378 120.570 -0.184 0.000 2.447 256 I HA 0.089 4.265 4.170 0.009 0.000 0.287 256 I C 0.402 176.440 176.117 -0.131 0.000 1.023 256 I CA -0.335 60.825 61.300 -0.235 0.000 1.083 256 I CB 1.339 39.198 38.000 -0.234 0.000 1.245 256 I HN 0.920 nan 8.210 nan 0.000 0.434 257 S N 4.219 119.915 115.700 -0.007 0.000 3.581 257 S HA -0.219 4.257 4.470 0.009 0.000 0.354 257 S C 1.286 175.691 174.600 -0.324 0.000 1.059 257 S CA 1.098 59.303 58.200 0.009 0.000 1.060 257 S CB -1.312 61.860 63.200 -0.046 0.000 0.908 257 S HN 1.451 nan 8.310 nan 0.000 0.475 258 G N -0.233 108.270 108.800 -0.496 0.000 2.162 258 G HA2 -0.322 3.644 3.960 0.009 0.000 0.260 258 G HA3 -0.322 3.644 3.960 0.009 0.000 0.260 258 G C -0.110 174.389 174.900 -0.668 0.000 0.976 258 G CA 0.199 44.457 45.100 -1.403 0.000 0.655 258 G HN 0.537 nan 8.290 nan 0.000 0.533 259 R N 0.377 120.564 120.500 -0.522 0.000 2.220 259 R HA 0.557 4.903 4.340 0.009 0.000 0.340 259 R C 0.554 176.568 176.300 -0.477 0.000 1.076 259 R CA -0.769 54.826 56.100 -0.842 0.000 0.920 259 R CB -0.086 29.384 30.300 -1.384 0.000 1.062 259 R HN 0.423 nan 8.270 nan 0.000 0.469 260 I N 3.912 124.429 120.570 -0.089 0.000 2.385 260 I HA 0.262 4.437 4.170 0.009 0.000 0.294 260 I C 0.294 176.583 176.117 0.287 0.000 0.988 260 I CA -0.594 60.785 61.300 0.132 0.000 1.265 260 I CB 1.209 39.300 38.000 0.151 0.000 1.388 260 I HN 0.181 nan 8.210 nan 0.000 0.480 261 I N 5.146 125.823 120.570 0.179 0.000 2.312 261 I HA 0.218 4.394 4.170 0.009 0.000 0.290 261 I C -0.408 175.738 176.117 0.049 0.000 1.008 261 I CA -0.187 61.171 61.300 0.097 0.000 1.226 261 I CB 1.102 39.099 38.000 -0.005 0.000 1.371 261 I HN 0.497 nan 8.210 nan 0.000 0.468 262 D N 6.413 126.872 120.400 0.099 0.000 2.441 262 D HA 0.341 4.987 4.640 0.009 0.000 0.231 262 D C -1.241 175.062 176.300 0.005 0.000 1.073 262 D CA -0.030 54.103 54.000 0.222 0.000 0.850 262 D CB 1.188 42.168 40.800 0.302 0.000 1.062 262 D HN 0.548 nan 8.370 nan 0.000 0.524 263 C N 3.622 122.842 119.300 -0.134 0.000 2.880 263 C HA 0.963 5.429 4.460 0.009 0.000 0.320 263 C C -1.399 173.653 174.990 0.103 0.000 1.176 263 C CA -0.064 58.849 59.018 -0.175 0.000 1.390 263 C CB 0.422 27.785 27.740 -0.628 0.000 1.846 263 C HN 0.765 nan 8.230 nan 0.000 0.478 264 A N 3.815 126.739 122.820 0.173 0.000 2.594 264 A HA 0.973 5.298 4.320 0.009 0.000 0.295 264 A C -1.215 176.327 177.584 -0.070 0.000 1.071 264 A CA -0.431 51.666 52.037 0.099 0.000 0.685 264 A CB 1.064 20.028 19.000 -0.060 0.000 1.285 264 A HN 1.753 nan 8.150 nan 0.000 0.405 265 F N -1.292 118.395 119.950 -0.439 0.000 2.664 265 F HA 0.877 5.410 4.527 0.009 0.000 0.317 265 F C -0.362 174.959 175.800 -0.799 0.000 1.108 265 F CA -0.818 56.621 58.000 -0.936 0.000 0.957 265 F CB 1.430 39.910 39.000 -0.867 0.000 1.365 265 F HN 0.388 nan 8.300 nan 0.000 0.475 266 T N 1.703 115.707 114.554 -0.916 0.000 2.823 266 T HA 0.625 4.980 4.350 0.009 0.000 0.279 266 T C -0.979 173.546 174.700 -0.292 0.000 0.998 266 T CA -0.595 61.135 62.100 -0.616 0.000 0.994 266 T CB 1.762 70.264 68.868 -0.609 0.000 0.960 266 T HN 0.554 nan 8.240 nan 0.000 0.448 267 V N 4.119 123.836 119.914 -0.328 0.000 2.417 267 V HA 0.708 4.834 4.120 0.009 0.000 0.291 267 V C 0.403 176.198 176.094 -0.497 0.000 1.024 267 V CA -0.607 61.497 62.300 -0.326 0.000 0.861 267 V CB 1.577 33.217 31.823 -0.306 0.000 0.985 267 V HN 1.159 nan 8.190 nan 0.000 0.436 268 T N 0.690 114.897 114.554 -0.578 0.000 2.865 268 T HA 0.704 5.060 4.350 0.009 0.000 0.294 268 T C -0.179 173.990 174.700 -0.885 0.000 1.119 268 T CA -0.421 61.313 62.100 -0.610 0.000 1.007 268 T CB 1.924 70.656 68.868 -0.227 0.000 1.225 268 T HN 0.201 nan 8.240 nan 0.000 0.515 269 F N -0.792 119.086 119.950 -0.121 0.000 2.834 269 F HA 0.431 4.964 4.527 0.010 0.000 0.332 269 F C 0.892 176.537 175.800 -0.258 0.000 1.056 269 F CA -0.813 57.105 58.000 -0.136 0.000 1.178 269 F CB 0.566 39.508 39.000 -0.097 0.000 1.037 269 F HN 0.427 nan 8.300 nan 0.000 0.580 270 N N 3.193 121.725 118.700 -0.279 0.000 2.422 270 N HA 0.208 4.954 4.740 0.009 0.000 0.266 270 N C -1.918 173.535 175.510 -0.095 0.000 1.007 270 N CA -2.310 50.579 53.050 -0.269 0.000 0.941 270 N CB 1.603 39.822 38.487 -0.447 0.000 1.115 270 N HN -0.149 nan 8.380 nan 0.000 0.492 271 P HA -0.148 nan 4.420 nan 0.000 0.228 271 P C 0.872 178.117 177.300 -0.093 0.000 1.151 271 P CA 0.959 64.045 63.100 -0.024 0.000 0.770 271 P CB 0.145 31.854 31.700 0.015 0.000 0.786 272 K N -0.184 120.082 120.400 -0.222 0.000 2.281 272 K HA -0.167 4.158 4.320 0.009 0.000 0.203 272 K C 1.083 177.467 176.600 -0.359 0.000 1.046 272 K CA 1.296 57.389 56.287 -0.324 0.000 0.938 272 K CB -0.953 31.263 32.500 -0.472 0.000 0.737 272 K HN 0.198 nan 8.250 nan 0.000 0.458 273 Y N 1.367 121.587 120.300 -0.133 0.000 2.466 273 Y HA 0.067 4.622 4.550 0.009 0.000 0.272 273 Y C 1.175 177.026 175.900 -0.082 0.000 1.169 273 Y CA -0.433 57.582 58.100 -0.141 0.000 1.285 273 Y CB 0.153 38.495 38.460 -0.196 0.000 1.078 273 Y HN 0.057 nan 8.280 nan 0.000 0.523 274 D N 0.154 120.583 120.400 0.049 0.000 2.116 274 D HA -0.174 4.472 4.640 0.009 0.000 0.193 274 D C 1.999 178.319 176.300 0.034 0.000 0.998 274 D CA 2.027 56.050 54.000 0.038 0.000 0.836 274 D CB -0.310 40.503 40.800 0.022 0.000 0.951 274 D HN 0.221 nan 8.370 nan 0.000 0.449 275 T N 0.696 115.278 114.554 0.046 0.000 2.904 275 T HA -0.085 4.271 4.350 0.009 0.000 0.267 275 T C 1.852 176.559 174.700 0.012 0.000 1.059 275 T CA 0.341 62.480 62.100 0.065 0.000 1.137 275 T CB -0.212 68.727 68.868 0.117 0.000 0.879 275 T HN 0.042 nan 8.240 nan 0.000 0.467 276 L N 0.919 122.162 121.223 0.033 0.000 2.046 276 L HA 0.029 4.375 4.340 0.009 0.000 0.208 276 L C 1.993 178.841 176.870 -0.036 0.000 1.077 276 L CA 1.588 56.432 54.840 0.008 0.000 0.747 276 L CB -0.824 41.272 42.059 0.060 0.000 0.896 276 L HN 0.101 nan 8.230 nan 0.000 0.432 277 L N -0.009 121.220 121.223 0.010 0.000 2.046 277 L HA -0.209 4.136 4.340 0.009 0.000 0.208 277 L C 2.643 179.470 176.870 -0.072 0.000 1.077 277 L CA 2.018 56.901 54.840 0.070 0.000 0.747 277 L CB -0.924 41.202 42.059 0.110 0.000 0.896 277 L HN 0.375 nan 8.230 nan 0.000 0.432 278 K N -0.652 119.662 120.400 -0.144 0.000 2.097 278 K HA -0.168 4.157 4.320 0.009 0.000 0.206 278 K C 2.053 178.348 176.600 -0.508 0.000 1.049 278 K CA 1.209 57.352 56.287 -0.240 0.000 0.933 278 K CB -0.075 32.370 32.500 -0.091 0.000 0.717 278 K HN 0.288 nan 8.250 nan 0.000 0.442 279 A N 0.608 122.976 122.820 -0.752 0.000 1.877 279 A HA -0.113 4.213 4.320 0.009 0.000 0.216 279 A C 2.202 179.477 177.584 -0.516 0.000 1.186 279 A CA 1.716 53.013 52.037 -1.232 0.000 0.620 279 A CB -0.605 17.879 19.000 -0.861 0.000 0.822 279 A HN 0.172 nan 8.150 nan 0.000 0.443 280 V N 0.107 119.869 119.914 -0.253 0.000 2.453 280 V HA -0.216 3.909 4.120 0.009 0.000 0.247 280 V C 2.488 178.524 176.094 -0.095 0.000 1.048 280 V CA 2.214 64.469 62.300 -0.076 0.000 1.049 280 V CB -0.647 31.218 31.823 0.070 0.000 0.672 280 V HN 0.655 nan 8.190 nan 0.000 0.457 281 K N 0.134 120.351 120.400 -0.304 0.000 2.026 281 K HA -0.266 4.060 4.320 0.009 0.000 0.208 281 K C 2.027 178.474 176.600 -0.255 0.000 1.048 281 K CA 2.018 57.975 56.287 -0.550 0.000 0.929 281 K CB -0.298 31.671 32.500 -0.886 0.000 0.713 281 K HN 0.406 nan 8.250 nan 0.000 0.439 282 D N 0.104 120.378 120.400 -0.211 0.000 2.117 282 D HA -0.120 4.525 4.640 0.009 0.000 0.197 282 D C 1.665 177.944 176.300 -0.035 0.000 0.987 282 D CA 1.387 55.339 54.000 -0.079 0.000 0.829 282 D CB -0.092 40.713 40.800 0.008 0.000 0.961 282 D HN 0.335 nan 8.370 nan 0.000 0.460 283 A N -0.599 122.187 122.820 -0.056 0.000 1.902 283 A HA -0.146 4.180 4.320 0.009 0.000 0.217 283 A C 2.404 179.982 177.584 -0.010 0.000 1.181 283 A CA 2.217 54.247 52.037 -0.012 0.000 0.623 283 A CB -0.925 18.066 19.000 -0.014 0.000 0.818 283 A HN 0.298 nan 8.150 nan 0.000 0.443 284 T N 0.566 115.108 114.554 -0.019 0.000 2.777 284 T HA -0.109 4.246 4.350 0.009 0.000 0.266 284 T C 1.856 176.567 174.700 0.019 0.000 1.040 284 T CA 1.397 63.502 62.100 0.008 0.000 1.141 284 T CB -0.380 68.510 68.868 0.038 0.000 0.868 284 T HN 0.477 nan 8.240 nan 0.000 0.444 285 N N 0.837 119.539 118.700 0.004 0.000 2.166 285 N HA -0.064 4.682 4.740 0.009 0.000 0.186 285 N C 2.026 177.534 175.510 -0.004 0.000 1.019 285 N CA 1.179 54.233 53.050 0.006 0.000 0.856 285 N CB -0.643 37.838 38.487 -0.010 0.000 0.993 285 N HN 0.342 nan 8.380 nan 0.000 0.426 286 T N -0.014 114.539 114.554 -0.002 0.000 2.708 286 T HA -0.074 4.282 4.350 0.009 0.000 0.266 286 T C 1.906 176.601 174.700 -0.009 0.000 1.037 286 T CA 1.451 63.551 62.100 -0.001 0.000 1.146 286 T CB -0.678 68.198 68.868 0.013 0.000 0.865 286 T HN 0.383 nan 8.240 nan 0.000 0.435 287 G N 1.209 110.004 108.800 -0.008 0.000 2.440 287 G HA2 -0.156 3.809 3.960 0.009 0.000 0.218 287 G HA3 -0.156 3.809 3.960 0.009 0.000 0.218 287 G C 1.542 176.422 174.900 -0.032 0.000 1.154 287 G CA 0.562 45.650 45.100 -0.021 0.000 0.767 287 G HN 0.488 nan 8.290 nan 0.000 0.552 288 I N 0.231 120.789 120.570 -0.020 0.000 2.226 288 I HA -0.149 4.027 4.170 0.009 0.000 0.245 288 I C 2.829 178.918 176.117 -0.046 0.000 1.100 288 I CA 1.220 62.502 61.300 -0.032 0.000 1.374 288 I CB -0.133 37.857 38.000 -0.016 0.000 1.057 288 I HN 0.116 nan 8.210 nan 0.000 0.413 289 K N -0.064 120.313 120.400 -0.038 0.000 2.097 289 K HA -0.151 4.174 4.320 0.009 0.000 0.206 289 K C 2.178 178.760 176.600 -0.030 0.000 1.049 289 K CA 1.479 57.742 56.287 -0.039 0.000 0.933 289 K CB -0.251 32.231 32.500 -0.030 0.000 0.717 289 K HN 0.388 nan 8.250 nan 0.000 0.442 290 C N 1.007 120.291 119.300 -0.028 0.000 2.446 290 C HA 0.121 4.586 4.460 0.009 0.000 0.279 290 C C 1.462 176.434 174.990 -0.031 0.000 1.366 290 C CA -0.603 58.400 59.018 -0.025 0.000 1.763 290 C CB -0.876 26.848 27.740 -0.028 0.000 1.929 290 C HN 0.413 nan 8.230 nan 0.000 0.509 291 A N 0.366 123.157 122.820 -0.048 0.000 2.483 291 A HA 0.521 4.847 4.320 0.009 0.000 0.238 291 A C 0.535 178.132 177.584 0.021 0.000 1.070 291 A CA 1.015 53.011 52.037 -0.068 0.000 0.770 291 A CB -0.238 18.696 19.000 -0.109 0.000 1.008 291 A HN 0.811 nan 8.150 nan 0.000 0.497 292 G N -0.150 108.663 108.800 0.022 0.000 2.368 292 G HA2 0.446 4.412 3.960 0.009 0.000 0.293 292 G HA3 0.446 4.412 3.960 0.009 0.000 0.293 292 G C -0.873 173.983 174.900 -0.073 0.000 1.467 292 G CA -0.956 44.220 45.100 0.127 0.000 0.804 292 G HN 0.748 nan 8.290 nan 0.000 0.535 293 I N 1.362 121.740 120.570 -0.320 0.000 2.683 293 I HA 0.131 4.307 4.170 0.009 0.000 0.286 293 I C 0.481 176.478 176.117 -0.200 0.000 1.175 293 I CA 0.702 61.822 61.300 -0.300 0.000 1.429 293 I CB 0.586 38.278 38.000 -0.513 0.000 1.371 293 I HN 0.641 nan 8.210 nan 0.000 0.569 294 D N 2.645 122.978 120.400 -0.111 0.000 2.911 294 D HA -0.136 4.510 4.640 0.009 0.000 0.199 294 D C -0.222 176.042 176.300 -0.060 0.000 1.041 294 D CA 0.560 54.515 54.000 -0.076 0.000 1.013 294 D CB -1.044 39.706 40.800 -0.083 0.000 1.093 294 D HN 0.194 nan 8.370 nan 0.000 0.431 295 V N 1.208 121.081 119.914 -0.067 0.000 2.530 295 V HA 0.181 4.307 4.120 0.009 0.000 0.282 295 V C 1.121 177.181 176.094 -0.056 0.000 1.048 295 V CA -0.113 62.152 62.300 -0.058 0.000 0.997 295 V CB 1.197 32.982 31.823 -0.063 0.000 0.987 295 V HN 0.003 nan 8.190 nan 0.000 0.477 296 R N 4.048 124.523 120.500 -0.042 0.000 2.389 296 R HA 0.270 4.616 4.340 0.009 0.000 0.295 296 R C 1.046 177.319 176.300 -0.045 0.000 1.075 296 R CA -0.375 55.705 56.100 -0.033 0.000 1.005 296 R CB 0.401 30.688 30.300 -0.021 0.000 0.987 296 R HN 0.611 nan 8.270 nan 0.000 0.452 297 L N 2.096 123.294 121.223 -0.042 0.000 2.079 297 L HA -0.296 4.050 4.340 0.009 0.000 0.210 297 L C 2.469 179.321 176.870 -0.031 0.000 1.081 297 L CA 1.394 56.204 54.840 -0.050 0.000 0.752 297 L CB -0.576 41.471 42.059 -0.021 0.000 0.896 297 L HN 0.898 nan 8.230 nan 0.000 0.433 298 C N -1.718 117.572 119.300 -0.016 0.000 2.422 298 C HA -0.101 4.364 4.460 0.009 0.000 0.279 298 C C 2.167 177.149 174.990 -0.012 0.000 1.305 298 C CA 0.177 59.190 59.018 -0.009 0.000 1.757 298 C CB -0.955 26.783 27.740 -0.004 0.000 1.962 298 C HN 0.470 nan 8.230 nan 0.000 0.499 299 D N 1.485 121.873 120.400 -0.019 0.000 2.117 299 D HA -0.061 4.585 4.640 0.009 0.000 0.198 299 D C 2.419 178.707 176.300 -0.021 0.000 0.982 299 D CA 1.297 55.286 54.000 -0.018 0.000 0.828 299 D CB -0.370 40.417 40.800 -0.021 0.000 0.967 299 D HN 0.444 nan 8.370 nan 0.000 0.464 300 V N 0.975 120.868 119.914 -0.034 0.000 2.295 300 V HA -0.164 3.962 4.120 0.009 0.000 0.246 300 V C 2.548 178.630 176.094 -0.021 0.000 1.049 300 V CA 2.065 64.341 62.300 -0.039 0.000 1.024 300 V CB -1.077 30.702 31.823 -0.074 0.000 0.648 300 V HN 0.245 nan 8.190 nan 0.000 0.447 301 G N -0.780 108.012 108.800 -0.014 0.000 2.421 301 G HA2 -0.307 3.659 3.960 0.009 0.000 0.216 301 G HA3 -0.307 3.659 3.960 0.009 0.000 0.216 301 G C 1.532 176.436 174.900 0.007 0.000 1.171 301 G CA 1.012 46.113 45.100 0.002 0.000 0.775 301 G HN 0.567 nan 8.290 nan 0.000 0.543 302 E N 0.358 120.560 120.200 0.003 0.000 2.058 302 E HA -0.070 4.286 4.350 0.009 0.000 0.194 302 E C 2.816 179.421 176.600 0.009 0.000 0.997 302 E CA 1.072 57.476 56.400 0.007 0.000 0.801 302 E CB -0.262 29.439 29.700 0.002 0.000 0.746 302 E HN 0.339 nan 8.360 nan 0.000 0.450 303 A N 0.904 123.726 122.820 0.004 0.000 1.883 303 A HA -0.199 4.126 4.320 0.009 0.000 0.217 303 A C 2.186 179.779 177.584 0.015 0.000 1.186 303 A CA 1.521 53.561 52.037 0.006 0.000 0.624 303 A CB -0.693 18.305 19.000 -0.003 0.000 0.822 303 A HN 0.349 nan 8.150 nan 0.000 0.444 304 I N -0.789 119.789 120.570 0.014 0.000 2.226 304 I HA -0.308 3.867 4.170 0.009 0.000 0.245 304 I C 2.835 178.974 176.117 0.035 0.000 1.100 304 I CA 1.855 63.168 61.300 0.022 0.000 1.374 304 I CB -0.301 37.710 38.000 0.018 0.000 1.057 304 I HN 0.554 nan 8.210 nan 0.000 0.413 305 Q N 0.950 120.769 119.800 0.033 0.000 2.050 305 Q HA -0.290 4.055 4.340 0.009 0.000 0.202 305 Q C 2.151 178.180 176.000 0.049 0.000 0.980 305 Q CA 1.961 57.788 55.803 0.040 0.000 0.840 305 Q CB -0.082 28.675 28.738 0.031 0.000 0.898 305 Q HN 0.468 nan 8.270 nan 0.000 0.424 306 E N -0.672 119.551 120.200 0.039 0.000 2.058 306 E HA -0.207 4.149 4.350 0.009 0.000 0.194 306 E C 1.928 178.563 176.600 0.059 0.000 0.997 306 E CA 1.680 58.103 56.400 0.039 0.000 0.801 306 E CB 0.038 29.752 29.700 0.024 0.000 0.746 306 E HN 0.284 nan 8.360 nan 0.000 0.450 307 V N 0.881 120.839 119.914 0.073 0.000 2.307 307 V HA -0.279 3.846 4.120 0.009 0.000 0.245 307 V C 2.481 178.706 176.094 0.218 0.000 1.045 307 V CA 2.000 64.375 62.300 0.125 0.000 1.024 307 V CB -0.472 31.419 31.823 0.114 0.000 0.651 307 V HN 0.420 nan 8.190 nan 0.000 0.449 308 M N 0.365 120.055 119.600 0.149 0.000 2.080 308 M HA -0.220 4.265 4.480 0.009 0.000 0.260 308 M C 1.925 178.348 176.300 0.204 0.000 1.068 308 M CA 1.991 57.378 55.300 0.146 0.000 1.109 308 M CB -0.418 32.224 32.600 0.071 0.000 1.342 308 M HN 0.323 nan 8.290 nan 0.000 0.405 309 E N -0.595 119.690 120.200 0.142 0.000 2.482 309 E HA -0.071 4.285 4.350 0.009 0.000 0.196 309 E C 1.708 178.374 176.600 0.110 0.000 1.047 309 E CA 0.799 57.270 56.400 0.118 0.000 0.869 309 E CB -0.137 29.608 29.700 0.075 0.000 0.836 309 E HN 0.713 nan 8.360 nan 0.000 0.520 310 S N -0.231 115.537 115.700 0.114 0.000 2.561 310 S HA -0.071 4.405 4.470 0.009 0.000 0.225 310 S C 0.352 174.896 174.600 -0.094 0.000 0.977 310 S CA 0.108 58.301 58.200 -0.012 0.000 0.926 310 S CB -0.157 62.995 63.200 -0.081 0.000 0.769 310 S HN 0.099 nan 8.310 nan 0.000 0.533 311 Y N 2.791 123.106 120.300 0.026 0.000 2.323 311 Y HA 0.487 5.042 4.550 0.009 0.000 0.331 311 Y C 0.398 176.327 175.900 0.048 0.000 1.092 311 Y CA -1.102 57.017 58.100 0.032 0.000 1.150 311 Y CB 1.078 39.557 38.460 0.032 0.000 1.200 311 Y HN 0.351 nan 8.280 nan 0.000 0.472 312 E N 1.976 122.284 120.200 0.180 0.000 2.238 312 E HA 0.728 5.084 4.350 0.009 0.000 0.267 312 E C -1.476 175.224 176.600 0.166 0.000 0.887 312 E CA -1.242 55.249 56.400 0.151 0.000 0.769 312 E CB 2.363 32.115 29.700 0.086 0.000 1.187 312 E HN 0.361 nan 8.360 nan 0.000 0.416 313 V N -1.138 118.887 119.914 0.186 0.000 3.040 313 V HA 0.647 4.772 4.120 0.009 0.000 0.312 313 V C -0.849 175.358 176.094 0.187 0.000 1.115 313 V CA -0.943 61.461 62.300 0.174 0.000 0.998 313 V CB 1.841 33.769 31.823 0.175 0.000 1.042 313 V HN 0.942 nan 8.190 nan 0.000 0.433 314 E N 1.906 122.185 120.200 0.131 0.000 2.218 314 E HA 0.698 5.054 4.350 0.009 0.000 0.263 314 E C -1.709 174.943 176.600 0.087 0.000 0.879 314 E CA -0.745 55.719 56.400 0.108 0.000 0.762 314 E CB 1.894 31.621 29.700 0.045 0.000 1.166 314 E HN 0.819 nan 8.360 nan 0.000 0.415 315 I N 3.963 124.623 120.570 0.150 0.000 2.478 315 I HA 0.210 4.386 4.170 0.009 0.000 0.287 315 I C -0.747 175.427 176.117 0.096 0.000 1.042 315 I CA -0.778 60.554 61.300 0.053 0.000 1.067 315 I CB 1.889 39.914 38.000 0.041 0.000 1.233 315 I HN 0.613 nan 8.210 nan 0.000 0.431 316 D N 5.273 125.680 120.400 0.012 0.000 2.689 316 D HA -0.190 4.455 4.640 0.009 0.000 0.237 316 D C 1.151 177.481 176.300 0.051 0.000 1.148 316 D CA 1.651 55.675 54.000 0.040 0.000 0.656 316 D CB -0.883 39.967 40.800 0.084 0.000 1.050 316 D HN 1.185 nan 8.370 nan 0.000 0.426 317 G N -0.324 108.493 108.800 0.028 0.000 2.168 317 G HA2 -0.379 3.586 3.960 0.009 0.000 0.263 317 G HA3 -0.379 3.586 3.960 0.009 0.000 0.263 317 G C 0.313 175.208 174.900 -0.009 0.000 0.977 317 G CA 0.974 46.081 45.100 0.011 0.000 0.659 317 G HN 0.655 nan 8.290 nan 0.000 0.533 318 K N 0.720 121.116 120.400 -0.006 0.000 2.259 318 K HA 0.656 4.981 4.320 0.009 0.000 0.249 318 K C 0.437 176.909 176.600 -0.214 0.000 0.942 318 K CA -0.021 56.181 56.287 -0.142 0.000 0.816 318 K CB 1.275 33.650 32.500 -0.208 0.000 1.155 318 K HN 0.254 nan 8.250 nan 0.000 0.428 319 T N -0.311 114.049 114.554 -0.324 0.000 2.925 319 T HA 0.534 4.889 4.350 0.009 0.000 0.285 319 T C -0.916 173.545 174.700 -0.399 0.000 1.021 319 T CA -0.500 61.480 62.100 -0.201 0.000 1.042 319 T CB 0.615 69.435 68.868 -0.080 0.000 1.037 319 T HN 0.450 nan 8.240 nan 0.000 0.481 320 Y N -0.350 119.986 120.300 0.059 0.000 2.544 320 Y HA 0.431 4.986 4.550 0.009 0.000 0.342 320 Y C -0.106 175.834 175.900 0.067 0.000 1.062 320 Y CA -1.182 56.956 58.100 0.064 0.000 1.023 320 Y CB 2.303 40.813 38.460 0.084 0.000 1.308 320 Y HN 0.791 nan 8.280 nan 0.000 0.457 321 Q N 2.317 122.247 119.800 0.217 0.000 2.294 321 Q HA 0.493 4.838 4.340 0.009 0.000 0.257 321 Q C -1.098 175.001 176.000 0.166 0.000 0.955 321 Q CA -0.592 55.307 55.803 0.160 0.000 0.936 321 Q CB 0.989 29.791 28.738 0.108 0.000 1.188 321 Q HN 0.642 nan 8.270 nan 0.000 0.420 322 V N 5.713 125.723 119.914 0.159 0.000 2.617 322 V HA -0.041 4.084 4.120 0.009 0.000 0.304 322 V C 0.333 176.484 176.094 0.094 0.000 1.040 322 V CA 0.528 62.898 62.300 0.117 0.000 1.149 322 V CB -0.029 31.858 31.823 0.106 0.000 0.914 322 V HN 0.749 nan 8.190 nan 0.000 0.487 323 K N 5.982 126.423 120.400 0.068 0.000 2.259 323 K HA 0.651 4.977 4.320 0.009 0.000 0.252 323 K C -3.145 173.484 176.600 0.048 0.000 0.936 323 K CA -2.255 54.066 56.287 0.057 0.000 0.810 323 K CB 2.389 34.920 32.500 0.051 0.000 1.143 323 K HN 0.275 nan 8.250 nan 0.000 0.427 324 P HA 0.162 nan 4.420 nan 0.000 0.275 324 P C -0.421 176.904 177.300 0.041 0.000 1.228 324 P CA -0.286 62.848 63.100 0.057 0.000 0.786 324 P CB 0.481 32.214 31.700 0.054 0.000 0.927 325 I N 3.722 124.321 120.570 0.049 0.000 2.347 325 I HA 0.110 4.285 4.170 0.009 0.000 0.294 325 I C 2.040 178.145 176.117 -0.019 0.000 1.090 325 I CA -0.157 61.134 61.300 -0.016 0.000 1.314 325 I CB 0.469 38.415 38.000 -0.090 0.000 1.423 325 I HN 0.451 nan 8.210 nan 0.000 0.503 326 R N 5.440 125.928 120.500 -0.020 0.000 2.120 326 R HA -0.142 4.204 4.340 0.009 0.000 0.234 326 R C 0.883 177.166 176.300 -0.027 0.000 1.123 326 R CA 1.518 57.611 56.100 -0.012 0.000 0.975 326 R CB -0.314 29.982 30.300 -0.007 0.000 0.866 326 R HN 0.678 nan 8.270 nan 0.000 0.446 327 N N 1.014 119.680 118.700 -0.057 0.000 2.276 327 N HA 0.103 4.849 4.740 0.009 0.000 0.212 327 N C -0.266 175.179 175.510 -0.107 0.000 1.127 327 N CA -0.023 52.985 53.050 -0.070 0.000 0.834 327 N CB 0.265 38.710 38.487 -0.070 0.000 1.014 327 N HN 0.236 nan 8.380 nan 0.000 0.491 328 L N 0.274 121.431 121.223 -0.111 0.000 2.342 328 L HA 0.489 4.835 4.340 0.009 0.000 0.271 328 L C -0.731 176.150 176.870 0.019 0.000 1.008 328 L CA -0.829 53.931 54.840 -0.134 0.000 0.818 328 L CB 1.621 43.458 42.059 -0.369 0.000 1.296 328 L HN 0.052 nan 8.230 nan 0.000 0.427 329 N N -0.163 118.584 118.700 0.079 0.000 2.708 329 N HA 0.549 5.294 4.740 0.009 0.000 0.257 329 N C -0.488 175.147 175.510 0.207 0.000 1.373 329 N CA -0.743 52.383 53.050 0.127 0.000 0.843 329 N CB 1.186 39.721 38.487 0.081 0.000 1.503 329 N HN 0.610 nan 8.380 nan 0.000 0.504 330 G N -0.947 107.956 108.800 0.171 0.000 2.563 330 G HA2 0.513 4.479 3.960 0.009 0.000 0.283 330 G HA3 0.513 4.479 3.960 0.009 0.000 0.283 330 G C -0.906 174.146 174.900 0.254 0.000 1.309 330 G CA -0.090 45.103 45.100 0.156 0.000 1.022 330 G HN 0.832 nan 8.290 nan 0.000 0.501 331 H N -2.564 116.624 119.070 0.196 0.000 3.068 331 H HA 0.441 5.003 4.556 0.010 0.000 0.342 331 H C -0.548 174.865 175.328 0.142 0.000 1.284 331 H CA -0.404 55.756 56.048 0.187 0.000 1.181 331 H CB 0.558 30.418 29.762 0.163 0.000 1.898 331 H HN 0.700 nan 8.280 nan 0.000 0.540 332 S N 1.533 117.290 115.700 0.094 0.000 2.585 332 S HA 0.539 5.014 4.470 0.009 0.000 0.273 332 S C 0.259 174.835 174.600 -0.040 0.000 1.339 332 S CA -0.663 57.327 58.200 -0.351 0.000 1.028 332 S CB 0.585 63.511 63.200 -0.457 0.000 0.906 332 S HN 0.472 nan 8.310 nan 0.000 0.528 333 I N 1.384 121.887 120.570 -0.110 0.000 2.509 333 I HA 0.619 4.794 4.170 0.009 0.000 0.293 333 I C 0.709 176.819 176.117 -0.012 0.000 1.020 333 I CA -0.623 60.690 61.300 0.022 0.000 1.088 333 I CB 2.096 40.145 38.000 0.081 0.000 1.267 333 I HN 0.897 nan 8.210 nan 0.000 0.430 334 G N 3.402 112.188 108.800 -0.023 0.000 2.788 334 G HA2 0.367 4.332 3.960 0.009 0.000 0.293 334 G HA3 0.367 4.332 3.960 0.009 0.000 0.293 334 G C -1.243 173.657 174.900 0.001 0.000 1.305 334 G CA -0.542 44.542 45.100 -0.027 0.000 1.005 334 G HN 0.538 nan 8.290 nan 0.000 0.496 335 Q N -0.571 119.246 119.800 0.027 0.000 2.271 335 Q HA 0.136 4.482 4.340 0.009 0.000 0.273 335 Q C -0.469 175.621 176.000 0.151 0.000 1.051 335 Q CA 0.137 55.946 55.803 0.008 0.000 0.901 335 Q CB -0.087 28.692 28.738 0.069 0.000 1.174 335 Q HN 0.550 nan 8.270 nan 0.000 0.385 336 Y N 0.949 121.279 120.300 0.049 0.000 4.236 336 Y HA -0.326 4.230 4.550 0.010 0.000 0.220 336 Y C 0.087 176.065 175.900 0.130 0.000 1.115 336 Y CA 1.274 59.415 58.100 0.069 0.000 1.811 336 Y CB -1.118 37.415 38.460 0.122 0.000 1.581 336 Y HN 0.603 nan 8.280 nan 0.000 0.643 337 R N 0.560 121.111 120.500 0.086 0.000 2.513 337 R HA 0.370 4.715 4.340 0.009 0.000 0.283 337 R C 0.978 177.217 176.300 -0.102 0.000 1.535 337 R CA -0.475 55.570 56.100 -0.092 0.000 1.315 337 R CB 0.101 30.117 30.300 -0.472 0.000 1.163 337 R HN 0.220 nan 8.270 nan 0.000 0.573 338 I N 1.761 122.254 120.570 -0.130 0.000 2.248 338 I HA -0.216 3.959 4.170 0.009 0.000 0.248 338 I C -0.072 175.877 176.117 -0.281 0.000 1.107 338 I CA 1.821 62.988 61.300 -0.222 0.000 1.373 338 I CB 0.001 37.728 38.000 -0.455 0.000 1.055 338 I HN 0.574 nan 8.210 nan 0.000 0.418 339 H N -0.571 118.399 119.070 -0.168 0.000 2.697 339 H HA 0.544 5.106 4.556 0.009 0.000 0.270 339 H C 0.915 176.168 175.328 -0.125 0.000 1.188 339 H CA 0.052 55.993 56.048 -0.178 0.000 1.322 339 H CB 1.097 30.724 29.762 -0.226 0.000 1.405 339 H HN 0.174 nan 8.280 nan 0.000 0.502 340 A N 2.382 125.204 122.820 0.003 0.000 2.167 340 A HA 0.270 4.595 4.320 0.009 0.000 0.214 340 A C 1.988 179.537 177.584 -0.058 0.000 1.151 340 A CA 1.100 53.078 52.037 -0.098 0.000 0.735 340 A CB 0.047 18.981 19.000 -0.109 0.000 0.802 340 A HN 0.900 nan 8.150 nan 0.000 0.467 341 G N -1.383 107.420 108.800 0.006 0.000 3.006 341 G HA2 -0.086 3.879 3.960 0.009 0.000 0.195 341 G HA3 -0.086 3.879 3.960 0.009 0.000 0.195 341 G C 0.219 175.147 174.900 0.047 0.000 1.034 341 G CA -0.099 45.012 45.100 0.019 0.000 0.807 341 G HN 0.377 nan 8.290 nan 0.000 0.469 342 K N 1.718 122.159 120.400 0.068 0.000 2.110 342 K HA 0.605 4.931 4.320 0.009 0.000 0.263 342 K C -0.147 176.559 176.600 0.176 0.000 0.975 342 K CA 0.191 56.553 56.287 0.126 0.000 0.895 342 K CB 1.588 34.200 32.500 0.188 0.000 1.060 342 K HN 0.334 nan 8.250 nan 0.000 0.448 343 T N -2.136 112.511 114.554 0.155 0.000 2.887 343 T HA 0.446 4.801 4.350 0.009 0.000 0.288 343 T C -0.369 174.413 174.700 0.137 0.000 1.021 343 T CA -0.894 61.298 62.100 0.154 0.000 1.000 343 T CB 1.350 70.269 68.868 0.084 0.000 1.034 343 T HN 0.132 nan 8.240 nan 0.000 0.467 344 V N 4.287 124.279 119.914 0.131 0.000 2.294 344 V HA 0.413 4.539 4.120 0.009 0.000 0.272 344 V C -2.114 174.012 176.094 0.052 0.000 1.027 344 V CA -1.922 60.413 62.300 0.059 0.000 0.823 344 V CB 0.715 32.556 31.823 0.030 0.000 1.030 344 V HN 0.806 nan 8.190 nan 0.000 0.457 345 P HA 0.304 nan 4.420 nan 0.000 0.274 345 P C 0.450 177.769 177.300 0.032 0.000 1.237 345 P CA -0.172 62.948 63.100 0.033 0.000 0.793 345 P CB 1.320 33.033 31.700 0.020 0.000 0.977 346 I N -0.930 119.665 120.570 0.041 0.000 3.974 346 I HA 0.348 4.524 4.170 0.009 0.000 0.334 346 I C 0.375 176.513 176.117 0.035 0.000 1.437 346 I CA -0.459 60.867 61.300 0.043 0.000 1.113 346 I CB -0.313 37.730 38.000 0.072 0.000 1.063 346 I HN 0.116 nan 8.210 nan 0.000 0.400 347 I N -1.006 119.580 120.570 0.026 0.000 3.074 347 I HA 0.545 4.721 4.170 0.009 0.000 0.310 347 I C -0.217 175.909 176.117 0.015 0.000 1.153 347 I CA -1.193 60.119 61.300 0.021 0.000 0.993 347 I CB 1.719 39.730 38.000 0.019 0.000 1.237 347 I HN 0.042 nan 8.210 nan 0.000 0.443 348 K N 1.094 121.502 120.400 0.013 0.000 2.187 348 K HA 0.575 4.900 4.320 0.009 0.000 0.247 348 K C 0.753 177.357 176.600 0.007 0.000 1.019 348 K CA 0.158 56.450 56.287 0.009 0.000 0.893 348 K CB 0.328 32.833 32.500 0.008 0.000 1.025 348 K HN 1.276 nan 8.250 nan 0.000 0.500 349 G N -0.364 108.439 108.800 0.005 0.000 2.176 349 G HA2 -0.203 3.763 3.960 0.009 0.000 0.232 349 G HA3 -0.203 3.763 3.960 0.009 0.000 0.232 349 G C 0.450 175.353 174.900 0.004 0.000 0.986 349 G CA -0.118 44.984 45.100 0.004 0.000 0.643 349 G HN 0.999 nan 8.290 nan 0.000 0.522 350 G N -0.423 108.381 108.800 0.005 0.000 2.489 350 G HA2 0.529 4.494 3.960 0.009 0.000 0.271 350 G HA3 0.529 4.494 3.960 0.009 0.000 0.271 350 G C -0.009 174.895 174.900 0.007 0.000 1.427 350 G CA -0.197 44.907 45.100 0.007 0.000 1.057 350 G HN 0.449 nan 8.290 nan 0.000 0.532 351 E N -0.511 119.695 120.200 0.010 0.000 2.354 351 E HA 0.358 4.713 4.350 0.009 0.000 0.269 351 E C 0.820 177.425 176.600 0.008 0.000 1.036 351 E CA -0.092 56.314 56.400 0.011 0.000 0.876 351 E CB 1.486 31.198 29.700 0.019 0.000 1.009 351 E HN 0.409 nan 8.360 nan 0.000 0.416 352 A N 3.222 126.046 122.820 0.006 0.000 2.235 352 A HA -0.005 4.320 4.320 0.009 0.000 0.208 352 A C 0.785 178.371 177.584 0.004 0.000 1.172 352 A CA 0.037 52.075 52.037 0.002 0.000 0.786 352 A CB -0.268 18.732 19.000 0.001 0.000 0.804 352 A HN 0.567 nan 8.150 nan 0.000 0.479 353 T N 1.585 116.147 114.554 0.013 0.000 2.903 353 T HA 0.057 4.413 4.350 0.009 0.000 0.299 353 T C 0.487 175.197 174.700 0.016 0.000 1.041 353 T CA 0.683 62.796 62.100 0.021 0.000 1.138 353 T CB 0.171 69.062 68.868 0.037 0.000 1.040 353 T HN 0.479 nan 8.240 nan 0.000 0.524 354 R N 1.968 122.479 120.500 0.018 0.000 2.536 354 R HA 0.463 4.809 4.340 0.009 0.000 0.279 354 R C 0.359 176.679 176.300 0.033 0.000 1.001 354 R CA -0.782 55.322 56.100 0.006 0.000 1.027 354 R CB 0.980 31.278 30.300 -0.004 0.000 1.096 354 R HN 0.567 nan 8.270 nan 0.000 0.502 355 M N 1.751 121.354 119.600 0.006 0.000 2.233 355 M HA 0.136 4.622 4.480 0.009 0.000 0.350 355 M C -0.123 176.214 176.300 0.062 0.000 1.176 355 M CA 0.742 56.079 55.300 0.062 0.000 1.150 355 M CB 0.839 33.396 32.600 -0.071 0.000 1.530 355 M HN 0.371 nan 8.290 nan 0.000 0.459 356 E N 0.960 121.232 120.200 0.121 0.000 2.244 356 E HA 0.229 4.585 4.350 0.009 0.000 0.266 356 E C -1.097 175.540 176.600 0.061 0.000 0.914 356 E CA -0.832 55.605 56.400 0.062 0.000 0.794 356 E CB 1.949 31.687 29.700 0.063 0.000 1.210 356 E HN 0.552 nan 8.360 nan 0.000 0.414 357 E N 0.384 120.594 120.200 0.016 0.000 2.502 357 E HA -0.003 4.352 4.350 0.009 0.000 0.261 357 E C 0.648 177.301 176.600 0.088 0.000 0.974 357 E CA 1.210 57.626 56.400 0.026 0.000 0.936 357 E CB 0.137 29.840 29.700 0.005 0.000 0.926 357 E HN 0.753 nan 8.360 nan 0.000 0.459 358 G N 3.513 112.392 108.800 0.132 0.000 2.225 358 G HA2 -0.306 3.660 3.960 0.009 0.000 0.254 358 G HA3 -0.306 3.660 3.960 0.009 0.000 0.254 358 G C 0.098 175.104 174.900 0.178 0.000 0.988 358 G CA 0.365 45.593 45.100 0.213 0.000 0.625 358 G HN 0.623 nan 8.290 nan 0.000 0.527 359 E N -0.279 119.989 120.200 0.113 0.000 2.392 359 E HA 0.481 4.836 4.350 0.009 0.000 0.259 359 E C -0.138 176.460 176.600 -0.003 0.000 1.108 359 E CA -0.058 56.359 56.400 0.028 0.000 0.916 359 E CB 1.616 31.329 29.700 0.022 0.000 0.989 359 E HN 0.154 nan 8.360 nan 0.000 0.432 360 V N 2.529 122.348 119.914 -0.159 0.000 2.540 360 V HA 0.330 4.455 4.120 0.009 0.000 0.302 360 V C -1.245 174.660 176.094 -0.314 0.000 1.035 360 V CA -0.691 61.507 62.300 -0.170 0.000 0.873 360 V CB 0.872 32.581 31.823 -0.189 0.000 0.992 360 V HN 0.539 nan 8.190 nan 0.000 0.428 361 Y N 1.648 121.897 120.300 -0.086 0.000 2.462 361 Y HA 0.718 5.272 4.550 0.008 0.000 0.346 361 Y C 0.356 176.166 175.900 -0.150 0.000 0.976 361 Y CA -0.769 57.275 58.100 -0.094 0.000 1.044 361 Y CB 2.173 40.591 38.460 -0.070 0.000 1.230 361 Y HN 0.680 nan 8.280 nan 0.000 0.455 362 A N 4.366 127.111 122.820 -0.126 0.000 2.316 362 A HA 0.527 4.853 4.320 0.009 0.000 0.311 362 A C -0.818 176.687 177.584 -0.131 0.000 1.339 362 A CA -0.448 51.443 52.037 -0.242 0.000 0.960 362 A CB -0.417 18.162 19.000 -0.701 0.000 1.152 362 A HN 0.539 nan 8.150 nan 0.000 0.547 363 I N 3.769 124.322 120.570 -0.028 0.000 2.281 363 I HA 0.206 4.382 4.170 0.009 0.000 0.293 363 I C 0.366 176.474 176.117 -0.015 0.000 1.085 363 I CA 0.210 61.505 61.300 -0.009 0.000 1.257 363 I CB -0.161 37.843 38.000 0.006 0.000 1.430 363 I HN 0.825 nan 8.210 nan 0.000 0.489 364 E N 4.425 124.610 120.200 -0.025 0.000 2.266 364 E HA 0.741 5.097 4.350 0.009 0.000 0.268 364 E C -0.780 175.776 176.600 -0.073 0.000 0.879 364 E CA -0.849 55.499 56.400 -0.085 0.000 0.762 364 E CB 2.447 32.089 29.700 -0.098 0.000 1.199 364 E HN 0.450 nan 8.360 nan 0.000 0.422 365 T N -0.477 113.966 114.554 -0.184 0.000 2.906 365 T HA 0.696 5.051 4.350 0.009 0.000 0.295 365 T C -1.008 173.512 174.700 -0.300 0.000 1.075 365 T CA -0.751 61.297 62.100 -0.087 0.000 1.005 365 T CB 0.814 69.670 68.868 -0.021 0.000 1.136 365 T HN 0.391 nan 8.240 nan 0.000 0.498 366 F N -0.034 119.901 119.950 -0.026 0.000 2.547 366 F HA 0.698 5.230 4.527 0.009 0.000 0.316 366 F C 0.636 176.410 175.800 -0.044 0.000 1.121 366 F CA -0.631 57.337 58.000 -0.053 0.000 0.911 366 F CB 2.702 41.654 39.000 -0.080 0.000 1.179 366 F HN 1.075 nan 8.300 nan 0.000 0.443 367 G N 0.640 109.509 108.800 0.114 0.000 2.448 367 G HA2 0.572 4.538 3.960 0.009 0.000 0.324 367 G HA3 0.572 4.538 3.960 0.009 0.000 0.324 367 G C -1.512 173.411 174.900 0.038 0.000 1.203 367 G CA -0.709 44.426 45.100 0.058 0.000 0.954 367 G HN 0.615 nan 8.290 nan 0.000 0.480 368 S N -1.000 114.709 115.700 0.015 0.000 2.564 368 S HA 0.583 5.058 4.470 0.009 0.000 0.274 368 S C 0.913 175.482 174.600 -0.052 0.000 1.124 368 S CA 0.117 58.303 58.200 -0.023 0.000 0.869 368 S CB 1.672 64.850 63.200 -0.036 0.000 1.105 368 S HN 1.040 nan 8.310 nan 0.000 0.472 369 T N 0.678 115.149 114.554 -0.138 0.000 3.086 369 T HA 0.381 4.737 4.350 0.009 0.000 0.250 369 T C 1.007 175.602 174.700 -0.175 0.000 1.074 369 T CA 0.324 62.230 62.100 -0.323 0.000 0.988 369 T CB -0.023 68.334 68.868 -0.852 0.000 0.988 369 T HN 0.625 nan 8.240 nan 0.000 0.530 370 G N 1.334 110.078 108.800 -0.093 0.000 3.227 370 G HA2 0.324 4.289 3.960 0.009 0.000 0.171 370 G HA3 0.324 4.289 3.960 0.009 0.000 0.171 370 G C 0.835 175.737 174.900 0.004 0.000 1.463 370 G CA -0.571 44.504 45.100 -0.043 0.000 1.016 370 G HN 0.083 nan 8.290 nan 0.000 0.594 371 K N 0.163 120.561 120.400 -0.003 0.000 2.296 371 K HA 0.093 4.419 4.320 0.009 0.000 0.200 371 K C 1.523 178.123 176.600 0.002 0.000 1.048 371 K CA 0.863 57.154 56.287 0.007 0.000 0.966 371 K CB 0.122 32.626 32.500 0.006 0.000 0.754 371 K HN 0.935 nan 8.250 nan 0.000 0.466 372 G N 1.066 109.857 108.800 -0.014 0.000 2.149 372 G HA2 -0.208 3.757 3.960 0.009 0.000 0.235 372 G HA3 -0.208 3.757 3.960 0.009 0.000 0.235 372 G C -0.194 174.687 174.900 -0.032 0.000 1.018 372 G CA 0.208 45.298 45.100 -0.017 0.000 0.728 372 G HN 0.105 nan 8.290 nan 0.000 0.508 373 V N -0.048 119.841 119.914 -0.042 0.000 2.808 373 V HA 0.716 4.841 4.120 0.009 0.000 0.308 373 V C 0.415 176.469 176.094 -0.067 0.000 1.099 373 V CA -0.443 61.829 62.300 -0.047 0.000 0.920 373 V CB 2.136 33.950 31.823 -0.015 0.000 1.014 373 V HN 1.094 nan 8.190 nan 0.000 0.425 374 V N 1.577 121.422 119.914 -0.115 0.000 2.630 374 V HA 0.764 4.890 4.120 0.009 0.000 0.305 374 V C -0.378 175.667 176.094 -0.083 0.000 1.046 374 V CA -0.365 61.828 62.300 -0.178 0.000 0.934 374 V CB 1.656 33.304 31.823 -0.291 0.000 1.003 374 V HN 1.055 nan 8.190 nan 0.000 0.451 375 H N 0.031 119.029 119.070 -0.120 0.000 2.797 375 H HA 0.588 5.150 4.556 0.009 0.000 0.372 375 H C -1.403 173.865 175.328 -0.101 0.000 1.168 375 H CA -0.925 55.063 56.048 -0.100 0.000 1.163 375 H CB 1.776 31.489 29.762 -0.081 0.000 1.778 375 H HN 0.621 nan 8.280 nan 0.000 0.551 376 D N 1.211 121.643 120.400 0.053 0.000 2.424 376 D HA 0.235 4.880 4.640 0.009 0.000 0.244 376 D C -0.307 176.029 176.300 0.059 0.000 1.134 376 D CA 0.935 54.932 54.000 -0.005 0.000 0.881 376 D CB 0.831 41.625 40.800 -0.010 0.000 1.191 376 D HN 0.530 nan 8.370 nan 0.000 0.445 377 D N 0.902 121.295 120.400 -0.013 0.000 2.654 377 D HA 0.440 5.086 4.640 0.009 0.000 0.231 377 D C -0.241 176.052 176.300 -0.011 0.000 1.239 377 D CA -0.336 53.676 54.000 0.019 0.000 0.790 377 D CB 0.944 41.746 40.800 0.003 0.000 1.480 377 D HN 0.348 nan 8.370 nan 0.000 0.442 378 M N -0.529 119.075 119.600 0.007 0.000 7.319 378 M HA -0.190 4.296 4.480 0.009 0.000 0.115 378 M C -0.335 175.985 176.300 0.034 0.000 0.480 378 M CA 0.358 55.667 55.300 0.015 0.000 1.311 378 M CB -0.719 31.884 32.600 0.006 0.000 0.421 378 M HN 0.508 nan 8.290 nan 0.000 0.504 379 E N 0.330 120.567 120.200 0.062 0.000 2.373 379 E HA 0.273 4.629 4.350 0.009 0.000 0.267 379 E C -0.778 175.862 176.600 0.066 0.000 1.032 379 E CA -0.358 56.085 56.400 0.072 0.000 0.889 379 E CB 1.235 30.991 29.700 0.094 0.000 0.984 379 E HN 0.491 nan 8.360 nan 0.000 0.425 380 C N 3.312 122.637 119.300 0.042 0.000 2.536 380 C HA 0.253 4.718 4.460 0.009 0.000 0.396 380 C C 1.485 176.485 174.990 0.017 0.000 1.279 380 C CA 0.304 59.297 59.018 -0.042 0.000 2.148 380 C CB -0.247 27.412 27.740 -0.134 0.000 2.584 380 C HN 0.821 nan 8.230 nan 0.000 0.579 381 S N 2.479 118.149 115.700 -0.049 0.000 2.663 381 S HA 0.244 4.720 4.470 0.009 0.000 0.247 381 S C 0.210 174.796 174.600 -0.023 0.000 1.074 381 S CA -0.113 58.126 58.200 0.065 0.000 0.955 381 S CB -0.249 62.979 63.200 0.046 0.000 0.901 381 S HN 0.892 nan 8.310 nan 0.000 0.505 382 H N 0.246 119.038 119.070 -0.464 0.000 2.473 382 H HA 0.575 5.136 4.556 0.009 0.000 0.327 382 H C -1.513 173.324 175.328 -0.819 0.000 1.105 382 H CA -0.352 55.383 56.048 -0.522 0.000 1.280 382 H CB 0.960 30.446 29.762 -0.461 0.000 1.450 382 H HN 0.292 nan 8.280 nan 0.000 0.492 383 Y N 1.245 121.253 120.300 -0.486 0.000 2.571 383 Y HA 0.358 4.913 4.550 0.009 0.000 0.341 383 Y C -0.359 175.130 175.900 -0.684 0.000 1.076 383 Y CA -0.914 56.864 58.100 -0.538 0.000 1.029 383 Y CB 2.423 40.400 38.460 -0.806 0.000 1.308 383 Y HN 0.442 nan 8.280 nan 0.000 0.461 384 M N 2.403 121.993 119.600 -0.016 0.000 2.325 384 M HA 0.337 4.822 4.480 0.009 0.000 0.285 384 M C -1.620 174.843 176.300 0.271 0.000 1.119 384 M CA -0.688 54.675 55.300 0.104 0.000 0.959 384 M CB 1.871 34.489 32.600 0.030 0.000 1.737 384 M HN 0.727 nan 8.290 nan 0.000 0.486 385 K N 2.747 123.341 120.400 0.324 0.000 2.489 385 K HA 0.030 4.355 4.320 0.009 0.000 0.278 385 K C -0.115 176.621 176.600 0.227 0.000 1.000 385 K CA 0.085 56.527 56.287 0.259 0.000 1.012 385 K CB 0.458 33.094 32.500 0.227 0.000 0.903 385 K HN 0.686 nan 8.250 nan 0.000 0.485 386 N N 4.293 123.104 118.700 0.185 0.000 2.438 386 N HA -0.096 4.649 4.740 0.009 0.000 0.267 386 N C 0.574 176.200 175.510 0.194 0.000 1.222 386 N CA 0.341 53.504 53.050 0.188 0.000 0.930 386 N CB 0.203 38.769 38.487 0.132 0.000 1.083 386 N HN 0.595 nan 8.380 nan 0.000 0.476 387 F N 3.433 123.443 119.950 0.099 0.000 2.202 387 F HA -0.164 4.369 4.527 0.010 0.000 0.301 387 F C 1.446 177.288 175.800 0.069 0.000 1.082 387 F CA 1.442 59.492 58.000 0.084 0.000 1.313 387 F CB 0.381 39.432 39.000 0.084 0.000 1.024 387 F HN 0.522 nan 8.300 nan 0.000 0.495 388 D N -0.337 120.195 120.400 0.220 0.000 2.349 388 D HA 0.062 4.708 4.640 0.009 0.000 0.215 388 D C 0.319 176.650 176.300 0.051 0.000 1.016 388 D CA 0.367 54.449 54.000 0.138 0.000 0.870 388 D CB 0.127 41.021 40.800 0.158 0.000 0.917 388 D HN -0.035 nan 8.370 nan 0.000 0.524 389 V N 1.116 121.052 119.914 0.036 0.000 2.530 389 V HA 0.415 4.541 4.120 0.009 0.000 0.282 389 V C 1.295 177.383 176.094 -0.009 0.000 1.048 389 V CA -0.416 61.896 62.300 0.020 0.000 0.997 389 V CB 1.305 33.146 31.823 0.030 0.000 0.987 389 V HN 0.017 nan 8.190 nan 0.000 0.477 390 G N 2.294 111.095 108.800 0.001 0.000 2.509 390 G HA2 0.267 4.233 3.960 0.009 0.000 0.269 390 G HA3 0.267 4.233 3.960 0.009 0.000 0.269 390 G C -0.323 174.596 174.900 0.032 0.000 1.416 390 G CA -0.534 44.573 45.100 0.011 0.000 1.052 390 G HN 0.868 nan 8.290 nan 0.000 0.542 391 H N -1.547 117.506 119.070 -0.030 0.000 2.848 391 H HA 0.377 4.939 4.556 0.009 0.000 0.341 391 H C -0.541 174.780 175.328 -0.012 0.000 1.060 391 H CA 0.195 56.228 56.048 -0.024 0.000 1.444 391 H CB 0.625 30.371 29.762 -0.027 0.000 1.446 391 H HN 0.123 nan 8.280 nan 0.000 0.583 392 V N 8.057 127.590 119.914 -0.635 0.000 2.525 392 V HA 0.290 4.416 4.120 0.009 0.000 0.299 392 V C -2.185 173.544 176.094 -0.608 0.000 1.034 392 V CA -1.724 60.300 62.300 -0.461 0.000 0.863 392 V CB 1.521 33.223 31.823 -0.201 0.000 0.999 392 V HN 0.856 nan 8.190 nan 0.000 0.423 393 P HA 0.416 nan 4.420 nan 0.000 0.276 393 P C -0.995 176.244 177.300 -0.102 0.000 1.235 393 P CA -0.108 62.878 63.100 -0.189 0.000 0.772 393 P CB 0.539 32.218 31.700 -0.036 0.000 0.871 394 I N 3.919 124.456 120.570 -0.055 0.000 2.499 394 I HA 0.298 4.473 4.170 0.009 0.000 0.288 394 I C 1.161 177.279 176.117 0.001 0.000 1.048 394 I CA -0.619 60.666 61.300 -0.025 0.000 1.062 394 I CB 2.249 40.237 38.000 -0.021 0.000 1.238 394 I HN 0.350 nan 8.210 nan 0.000 0.426 395 R N 3.715 124.217 120.500 0.004 0.000 2.175 395 R HA 0.298 4.644 4.340 0.009 0.000 0.202 395 R C 0.341 176.650 176.300 0.014 0.000 1.018 395 R CA 0.061 56.167 56.100 0.011 0.000 1.029 395 R CB 0.134 30.439 30.300 0.008 0.000 0.959 395 R HN 0.407 nan 8.270 nan 0.000 0.480 396 L N 3.614 124.845 121.223 0.013 0.000 2.737 396 L HA -0.034 4.311 4.340 0.009 0.000 0.275 396 L C -1.548 175.337 176.870 0.026 0.000 1.179 396 L CA -0.990 53.860 54.840 0.017 0.000 0.970 396 L CB 0.144 42.214 42.059 0.018 0.000 1.268 396 L HN -0.042 nan 8.230 nan 0.000 0.485 397 P HA -0.163 nan 4.420 nan 0.000 0.214 397 P C 1.322 178.651 177.300 0.049 0.000 1.163 397 P CA 1.523 64.640 63.100 0.027 0.000 0.883 397 P CB 0.107 31.812 31.700 0.009 0.000 0.788 398 R N -1.098 119.430 120.500 0.047 0.000 2.090 398 R HA -0.007 4.338 4.340 0.009 0.000 0.228 398 R C 2.277 178.639 176.300 0.103 0.000 1.110 398 R CA 1.598 57.745 56.100 0.078 0.000 0.973 398 R CB -1.253 29.085 30.300 0.063 0.000 0.869 398 R HN 0.217 nan 8.270 nan 0.000 0.440 399 T N 1.274 115.870 114.554 0.070 0.000 2.777 399 T HA -0.136 4.220 4.350 0.009 0.000 0.266 399 T C 1.724 176.457 174.700 0.054 0.000 1.040 399 T CA 1.143 63.279 62.100 0.059 0.000 1.141 399 T CB -0.025 68.867 68.868 0.040 0.000 0.868 399 T HN 0.258 nan 8.240 nan 0.000 0.444 400 K N 0.207 120.640 120.400 0.055 0.000 2.009 400 K HA -0.240 4.086 4.320 0.009 0.000 0.210 400 K C 2.306 178.950 176.600 0.073 0.000 1.049 400 K CA 1.784 58.101 56.287 0.050 0.000 0.929 400 K CB -0.257 32.273 32.500 0.050 0.000 0.714 400 K HN 0.366 nan 8.250 nan 0.000 0.440 401 H N 0.454 119.525 119.070 0.001 0.000 2.352 401 H HA -0.148 4.414 4.556 0.010 0.000 0.299 401 H C 1.871 177.189 175.328 -0.017 0.000 1.097 401 H CA 1.881 57.926 56.048 -0.006 0.000 1.311 401 H CB -0.202 29.561 29.762 0.001 0.000 1.377 401 H HN 0.218 nan 8.280 nan 0.000 0.504 402 L N -0.314 120.924 121.223 0.025 0.000 2.056 402 L HA -0.051 4.295 4.340 0.009 0.000 0.207 402 L C 2.216 179.017 176.870 -0.116 0.000 1.078 402 L CA 1.397 56.189 54.840 -0.079 0.000 0.749 402 L CB -0.904 41.167 42.059 0.020 0.000 0.901 402 L HN 0.416 nan 8.230 nan 0.000 0.433 403 L N -0.037 121.155 121.223 -0.051 0.000 2.083 403 L HA -0.189 4.157 4.340 0.009 0.000 0.209 403 L C 2.176 178.997 176.870 -0.082 0.000 1.083 403 L CA 1.666 56.479 54.840 -0.044 0.000 0.752 403 L CB -1.109 40.943 42.059 -0.012 0.000 0.899 403 L HN 0.353 nan 8.230 nan 0.000 0.433 404 N N -0.629 118.010 118.700 -0.101 0.000 2.120 404 N HA -0.137 4.608 4.740 0.009 0.000 0.188 404 N C 1.919 177.303 175.510 -0.209 0.000 1.024 404 N CA 1.634 54.611 53.050 -0.123 0.000 0.852 404 N CB -0.501 37.929 38.487 -0.094 0.000 1.003 404 N HN 0.270 nan 8.380 nan 0.000 0.424 405 V N 1.546 121.272 119.914 -0.314 0.000 2.343 405 V HA -0.180 3.946 4.120 0.009 0.000 0.247 405 V C 2.209 178.091 176.094 -0.354 0.000 1.051 405 V CA 1.206 63.286 62.300 -0.366 0.000 1.036 405 V CB -0.375 31.194 31.823 -0.424 0.000 0.654 405 V HN 0.225 nan 8.190 nan 0.000 0.451 406 I N 0.248 120.658 120.570 -0.265 0.000 2.179 406 I HA -0.210 3.966 4.170 0.009 0.000 0.242 406 I C 2.372 178.402 176.117 -0.145 0.000 1.088 406 I CA 1.411 62.595 61.300 -0.193 0.000 1.357 406 I CB -0.520 37.390 38.000 -0.149 0.000 1.051 406 I HN 0.338 nan 8.210 nan 0.000 0.409 407 N N 0.827 119.454 118.700 -0.121 0.000 2.104 407 N HA -0.193 4.553 4.740 0.009 0.000 0.190 407 N C 1.746 177.163 175.510 -0.155 0.000 1.024 407 N CA 1.394 54.385 53.050 -0.098 0.000 0.853 407 N CB -0.284 38.162 38.487 -0.069 0.000 1.008 407 N HN 0.459 nan 8.380 nan 0.000 0.424 408 E N 0.192 120.268 120.200 -0.207 0.000 2.072 408 E HA -0.013 4.343 4.350 0.009 0.000 0.191 408 E C 1.251 177.669 176.600 -0.303 0.000 0.985 408 E CA 0.732 56.997 56.400 -0.225 0.000 0.801 408 E CB 0.032 29.598 29.700 -0.223 0.000 0.750 408 E HN 0.406 nan 8.360 nan 0.000 0.452 409 N N -0.881 117.514 118.700 -0.508 0.000 2.415 409 N HA 0.047 4.792 4.740 0.009 0.000 0.174 409 N C 1.148 176.182 175.510 -0.793 0.000 1.048 409 N CA 0.709 53.286 53.050 -0.787 0.000 0.895 409 N CB 0.395 38.143 38.487 -1.231 0.000 1.036 409 N HN 0.136 nan 8.380 nan 0.000 0.449 410 F N -0.045 119.867 119.950 -0.065 0.000 2.747 410 F HA 0.307 4.840 4.527 0.009 0.000 0.305 410 F C 1.826 177.646 175.800 0.033 0.000 1.065 410 F CA 0.059 58.082 58.000 0.037 0.000 1.230 410 F CB 0.128 39.184 39.000 0.094 0.000 1.027 410 F HN -0.035 nan 8.300 nan 0.000 0.607 411 G N 1.695 110.553 108.800 0.096 0.000 2.629 411 G HA2 -0.428 3.538 3.960 0.009 0.000 0.313 411 G HA3 -0.428 3.538 3.960 0.009 0.000 0.313 411 G C 1.000 175.976 174.900 0.127 0.000 1.217 411 G CA 1.076 46.188 45.100 0.019 0.000 0.994 411 G HN 0.425 nan 8.290 nan 0.000 0.549 412 T N -0.270 114.356 114.554 0.120 0.000 3.122 412 T HA 0.600 4.956 4.350 0.009 0.000 0.250 412 T C 1.130 175.998 174.700 0.280 0.000 1.067 412 T CA 0.463 62.696 62.100 0.220 0.000 0.966 412 T CB -0.096 68.933 68.868 0.269 0.000 1.002 412 T HN 0.544 nan 8.240 nan 0.000 0.542 413 L N 1.760 123.159 121.223 0.294 0.000 2.436 413 L HA 0.618 4.964 4.340 0.009 0.000 0.265 413 L C 0.956 178.007 176.870 0.303 0.000 1.168 413 L CA -1.062 53.950 54.840 0.286 0.000 0.815 413 L CB 0.447 42.691 42.059 0.309 0.000 1.109 413 L HN 0.217 nan 8.230 nan 0.000 0.462 414 A N 2.482 125.407 122.820 0.176 0.000 2.386 414 A HA 0.592 4.918 4.320 0.009 0.000 0.248 414 A C -0.591 177.009 177.584 0.027 0.000 1.082 414 A CA -0.091 51.950 52.037 0.005 0.000 0.789 414 A CB 0.165 19.062 19.000 -0.171 0.000 1.025 414 A HN 0.579 nan 8.150 nan 0.000 0.490 415 F N -0.469 119.286 119.950 -0.325 0.000 2.692 415 F HA 0.723 5.255 4.527 0.009 0.000 0.320 415 F C -0.187 175.270 175.800 -0.572 0.000 1.123 415 F CA -1.285 56.355 58.000 -0.599 0.000 0.961 415 F CB 0.574 38.795 39.000 -1.298 0.000 1.383 415 F HN 0.810 nan 8.300 nan 0.000 0.483 416 C N -0.283 118.684 119.300 -0.555 0.000 2.973 416 C HA 0.606 5.072 4.460 0.009 0.000 0.329 416 C C 1.372 176.345 174.990 -0.028 0.000 1.327 416 C CA -0.851 57.930 59.018 -0.395 0.000 1.632 416 C CB 2.030 29.344 27.740 -0.709 0.000 2.098 416 C HN 1.062 nan 8.230 nan 0.000 0.469 417 R N 0.116 120.660 120.500 0.073 0.000 2.105 417 R HA -0.083 4.263 4.340 0.009 0.000 0.239 417 R C 2.385 178.777 176.300 0.154 0.000 1.135 417 R CA 1.645 57.840 56.100 0.160 0.000 0.967 417 R CB -0.288 30.170 30.300 0.263 0.000 0.861 417 R HN 0.721 nan 8.270 nan 0.000 0.442 418 R N -0.382 120.174 120.500 0.094 0.000 2.127 418 R HA -0.170 4.175 4.340 0.009 0.000 0.238 418 R C 1.795 178.296 176.300 0.334 0.000 1.134 418 R CA 1.356 57.557 56.100 0.167 0.000 0.975 418 R CB -0.123 30.243 30.300 0.110 0.000 0.865 418 R HN 0.312 nan 8.270 nan 0.000 0.447 419 W N 0.467 121.817 121.300 0.083 0.000 2.519 419 W HA 0.027 4.692 4.660 0.009 0.000 0.266 419 W C 1.722 178.320 176.519 0.131 0.000 1.253 419 W CA 0.363 57.785 57.345 0.129 0.000 1.274 419 W CB -0.536 29.016 29.460 0.153 0.000 1.114 419 W HN 0.092 nan 8.180 nan 0.000 0.596 420 L N -0.356 121.004 121.223 0.228 0.000 2.068 420 L HA -0.141 4.205 4.340 0.009 0.000 0.204 420 L C 2.190 179.082 176.870 0.037 0.000 1.076 420 L CA 1.089 55.915 54.840 -0.023 0.000 0.753 420 L CB -0.802 40.944 42.059 -0.522 0.000 0.910 420 L HN -0.208 nan 8.230 nan 0.000 0.439 421 D N 0.294 120.781 120.400 0.144 0.000 2.106 421 D HA -0.258 4.387 4.640 0.009 0.000 0.191 421 D C 2.132 178.520 176.300 0.147 0.000 0.997 421 D CA 1.341 55.462 54.000 0.202 0.000 0.834 421 D CB -0.278 40.650 40.800 0.213 0.000 0.956 421 D HN 0.191 nan 8.370 nan 0.000 0.448 422 R N 0.494 121.085 120.500 0.151 0.000 2.159 422 R HA -0.073 4.273 4.340 0.009 0.000 0.237 422 R C 1.958 178.298 176.300 0.067 0.000 1.131 422 R CA 0.712 56.879 56.100 0.111 0.000 0.982 422 R CB -0.219 30.162 30.300 0.135 0.000 0.868 422 R HN 0.211 nan 8.270 nan 0.000 0.453 423 L N -0.204 121.057 121.223 0.064 0.000 2.612 423 L HA 0.187 4.533 4.340 0.009 0.000 0.230 423 L C 1.057 177.948 176.870 0.036 0.000 1.140 423 L CA 0.518 55.369 54.840 0.018 0.000 0.896 423 L CB 0.333 42.379 42.059 -0.021 0.000 1.065 423 L HN 0.601 nan 8.230 nan 0.000 0.447 424 G N -0.335 108.505 108.800 0.067 0.000 2.143 424 G HA2 -0.212 3.753 3.960 0.009 0.000 0.249 424 G HA3 -0.212 3.753 3.960 0.009 0.000 0.249 424 G C 0.082 175.051 174.900 0.115 0.000 0.981 424 G CA -0.265 44.883 45.100 0.080 0.000 0.665 424 G HN 0.311 nan 8.290 nan 0.000 0.528 425 E N 0.828 121.109 120.200 0.135 0.000 2.313 425 E HA 0.565 4.921 4.350 0.009 0.000 0.276 425 E C 0.528 177.342 176.600 0.357 0.000 1.031 425 E CA 0.563 57.089 56.400 0.211 0.000 0.857 425 E CB 1.634 31.406 29.700 0.120 0.000 1.040 425 E HN 0.744 nan 8.360 nan 0.000 0.408 426 S N 0.645 116.536 115.700 0.318 0.000 2.627 426 S HA 0.476 4.952 4.470 0.009 0.000 0.283 426 S C -0.615 174.049 174.600 0.106 0.000 1.127 426 S CA -1.099 57.225 58.200 0.207 0.000 0.863 426 S CB 1.548 64.807 63.200 0.098 0.000 1.121 426 S HN 0.465 nan 8.310 nan 0.000 0.479 427 K N 0.097 120.439 120.400 -0.098 0.000 3.148 427 K HA -0.221 4.104 4.320 0.009 0.000 0.267 427 K C -0.347 176.233 176.600 -0.034 0.000 0.996 427 K CA 1.250 57.477 56.287 -0.100 0.000 0.737 427 K CB -2.391 30.098 32.500 -0.018 0.000 1.308 427 K HN 0.837 nan 8.250 nan 0.000 0.470 428 Y N -3.303 117.019 120.300 0.037 0.000 2.481 428 Y HA 0.342 4.898 4.550 0.010 0.000 0.247 428 Y C 1.313 177.221 175.900 0.014 0.000 1.151 428 Y CA -0.675 57.446 58.100 0.035 0.000 1.238 428 Y CB -0.044 38.442 38.460 0.044 0.000 1.179 428 Y HN 0.078 nan 8.280 nan 0.000 0.524 429 L N -0.226 120.913 121.223 -0.139 0.000 2.046 429 L HA -0.176 4.169 4.340 0.009 0.000 0.208 429 L C 2.463 179.351 176.870 0.031 0.000 1.077 429 L CA 1.806 56.628 54.840 -0.031 0.000 0.747 429 L CB -0.299 41.692 42.059 -0.114 0.000 0.896 429 L HN 0.371 nan 8.230 nan 0.000 0.432 430 M N -0.054 119.555 119.600 0.015 0.000 2.132 430 M HA -0.103 4.382 4.480 0.009 0.000 0.263 430 M C 2.299 178.629 176.300 0.049 0.000 1.065 430 M CA 1.975 57.292 55.300 0.028 0.000 1.122 430 M CB -0.544 32.066 32.600 0.017 0.000 1.365 430 M HN 0.178 nan 8.290 nan 0.000 0.411 431 A N -0.150 122.711 122.820 0.070 0.000 1.908 431 A HA -0.170 4.156 4.320 0.009 0.000 0.218 431 A C 2.136 179.764 177.584 0.074 0.000 1.181 431 A CA 1.909 53.993 52.037 0.079 0.000 0.627 431 A CB -1.224 17.841 19.000 0.108 0.000 0.818 431 A HN 0.548 nan 8.150 nan 0.000 0.445 432 L N -0.032 121.243 121.223 0.088 0.000 2.046 432 L HA -0.124 4.222 4.340 0.009 0.000 0.208 432 L C 2.306 179.198 176.870 0.037 0.000 1.077 432 L CA 2.652 57.514 54.840 0.036 0.000 0.747 432 L CB -0.627 41.419 42.059 -0.021 0.000 0.896 432 L HN 0.494 nan 8.230 nan 0.000 0.432 433 K N -0.779 119.652 120.400 0.052 0.000 2.063 433 K HA -0.212 4.114 4.320 0.009 0.000 0.208 433 K C 1.936 178.569 176.600 0.054 0.000 1.048 433 K CA 1.627 57.952 56.287 0.063 0.000 0.928 433 K CB -0.098 32.434 32.500 0.054 0.000 0.713 433 K HN 0.371 nan 8.250 nan 0.000 0.442 434 N N 1.096 119.823 118.700 0.046 0.000 2.043 434 N HA -0.181 4.565 4.740 0.009 0.000 0.193 434 N C 1.858 177.393 175.510 0.042 0.000 1.037 434 N CA 1.360 54.434 53.050 0.039 0.000 0.851 434 N CB -0.389 38.119 38.487 0.035 0.000 1.027 434 N HN 0.204 nan 8.380 nan 0.000 0.422 435 L N 0.083 121.337 121.223 0.051 0.000 2.079 435 L HA -0.194 4.152 4.340 0.009 0.000 0.210 435 L C 2.388 179.300 176.870 0.070 0.000 1.081 435 L CA 0.841 55.716 54.840 0.059 0.000 0.752 435 L CB -0.436 41.669 42.059 0.076 0.000 0.896 435 L HN 0.242 nan 8.230 nan 0.000 0.433 436 C N -0.385 118.963 119.300 0.080 0.000 2.466 436 C HA -0.125 4.341 4.460 0.009 0.000 0.278 436 C C 2.420 177.440 174.990 0.049 0.000 1.288 436 C CA 0.382 59.449 59.018 0.082 0.000 1.722 436 C CB -0.704 27.103 27.740 0.111 0.000 2.017 436 C HN 0.534 nan 8.230 nan 0.000 0.488 437 D N 0.914 121.339 120.400 0.042 0.000 2.178 437 D HA -0.068 4.578 4.640 0.009 0.000 0.201 437 D C 1.915 178.228 176.300 0.022 0.000 0.980 437 D CA 0.992 55.008 54.000 0.027 0.000 0.842 437 D CB -0.397 40.418 40.800 0.025 0.000 0.948 437 D HN 0.445 nan 8.370 nan 0.000 0.472 438 L N -0.484 120.754 121.223 0.025 0.000 2.465 438 L HA 0.049 4.395 4.340 0.009 0.000 0.224 438 L C 1.637 178.520 176.870 0.021 0.000 1.145 438 L CA 0.640 55.491 54.840 0.019 0.000 0.834 438 L CB -0.212 41.857 42.059 0.016 0.000 0.944 438 L HN 0.162 nan 8.230 nan 0.000 0.451 439 G N -0.094 108.724 108.800 0.029 0.000 2.162 439 G HA2 -0.320 3.646 3.960 0.009 0.000 0.260 439 G HA3 -0.320 3.646 3.960 0.009 0.000 0.260 439 G C 0.813 175.740 174.900 0.046 0.000 0.976 439 G CA 0.576 45.695 45.100 0.032 0.000 0.655 439 G HN 0.379 nan 8.290 nan 0.000 0.533 440 I N -0.454 120.146 120.570 0.051 0.000 2.333 440 I HA 0.059 4.235 4.170 0.009 0.000 0.246 440 I C 1.151 177.330 176.117 0.103 0.000 1.106 440 I CA 1.016 62.352 61.300 0.061 0.000 1.411 440 I CB -0.003 38.023 38.000 0.043 0.000 1.082 440 I HN 0.097 nan 8.210 nan 0.000 0.420 441 V N 1.159 121.145 119.914 0.121 0.000 2.581 441 V HA 0.290 4.415 4.120 0.009 0.000 0.303 441 V C -0.931 175.244 176.094 0.135 0.000 1.041 441 V CA -0.824 61.581 62.300 0.175 0.000 0.907 441 V CB 1.915 33.879 31.823 0.234 0.000 0.994 441 V HN 0.054 nan 8.190 nan 0.000 0.442 442 D N 4.895 125.373 120.400 0.131 0.000 2.192 442 D HA 0.440 5.086 4.640 0.009 0.000 0.246 442 D C -2.662 173.579 176.300 -0.097 0.000 1.042 442 D CA -1.267 52.714 54.000 -0.031 0.000 0.847 442 D CB 2.439 43.154 40.800 -0.142 0.000 1.186 442 D HN 0.292 nan 8.370 nan 0.000 0.461 443 P HA 0.251 nan 4.420 nan 0.000 0.282 443 P C -1.108 175.826 177.300 -0.610 0.000 1.249 443 P CA -0.447 62.433 63.100 -0.366 0.000 0.806 443 P CB 0.615 32.191 31.700 -0.207 0.000 0.984 444 Y N 2.713 122.755 120.300 -0.429 0.000 2.787 444 Y HA 0.301 4.857 4.550 0.010 0.000 0.352 444 Y C -1.983 173.731 175.900 -0.311 0.000 1.027 444 Y CA -2.298 55.605 58.100 -0.328 0.000 1.219 444 Y CB 1.165 39.349 38.460 -0.461 0.000 1.110 444 Y HN 0.280 nan 8.280 nan 0.000 0.614 445 P HA 0.166 nan 4.420 nan 0.000 0.274 445 P C -2.663 174.615 177.300 -0.038 0.000 1.246 445 P CA -1.841 61.199 63.100 -0.101 0.000 0.795 445 P CB 0.462 32.110 31.700 -0.086 0.000 1.006 446 P HA 0.090 nan 4.420 nan 0.000 0.265 446 P C -0.633 176.579 177.300 -0.146 0.000 1.187 446 P CA 0.748 63.806 63.100 -0.071 0.000 0.766 446 P CB 0.192 31.878 31.700 -0.023 0.000 0.820 447 L N 3.653 124.730 121.223 -0.244 0.000 2.316 447 L HA 0.446 4.792 4.340 0.009 0.000 0.280 447 L C -0.573 176.074 176.870 -0.373 0.000 1.006 447 L CA -0.496 54.153 54.840 -0.318 0.000 0.836 447 L CB 0.970 42.794 42.059 -0.392 0.000 1.221 447 L HN 0.392 nan 8.230 nan 0.000 0.418 448 c N 0.689 119.001 118.600 -0.479 0.000 2.563 448 c HA 0.485 5.061 4.570 0.009 0.000 0.314 448 c C 0.243 173.977 174.090 -0.593 0.000 1.199 448 c CA -0.997 55.037 56.329 -0.492 0.000 1.564 448 c CB 1.856 44.107 42.510 -0.432 0.000 2.173 448 c HN 0.672 nan 8.230 nan 0.000 0.485 449 D N 0.560 120.763 120.400 -0.329 0.000 2.440 449 D HA 0.351 4.996 4.640 0.009 0.000 0.269 449 D C 0.245 176.497 176.300 -0.081 0.000 1.249 449 D CA -0.361 53.533 54.000 -0.177 0.000 1.055 449 D CB 0.639 41.357 40.800 -0.138 0.000 1.104 449 D HN 0.662 nan 8.370 nan 0.000 0.561 450 I N -1.459 119.114 120.570 0.005 0.000 2.892 450 I HA 0.110 4.286 4.170 0.009 0.000 0.287 450 I C 0.667 176.757 176.117 -0.045 0.000 1.205 450 I CA -0.609 60.712 61.300 0.035 0.000 1.409 450 I CB 0.361 38.367 38.000 0.010 0.000 1.367 450 I HN 0.156 nan 8.210 nan 0.000 0.597 451 K N 3.872 124.256 120.400 -0.026 0.000 2.524 451 K HA 0.122 4.447 4.320 0.009 0.000 0.279 451 K C 1.076 177.612 176.600 -0.106 0.000 0.993 451 K CA 1.069 57.317 56.287 -0.064 0.000 1.030 451 K CB 0.070 32.550 32.500 -0.035 0.000 0.891 451 K HN 1.100 nan 8.250 nan 0.000 0.488 452 G N 2.049 110.749 108.800 -0.167 0.000 2.225 452 G HA2 -0.322 3.643 3.960 0.009 0.000 0.254 452 G HA3 -0.322 3.643 3.960 0.009 0.000 0.254 452 G C 0.043 174.649 174.900 -0.489 0.000 0.988 452 G CA 0.460 45.414 45.100 -0.243 0.000 0.625 452 G HN 0.920 nan 8.290 nan 0.000 0.527 453 S N -0.339 115.112 115.700 -0.416 0.000 2.632 453 S HA 0.727 5.203 4.470 0.009 0.000 0.267 453 S C -0.348 173.859 174.600 -0.654 0.000 1.276 453 S CA -0.493 57.417 58.200 -0.482 0.000 0.998 453 S CB 1.297 64.354 63.200 -0.239 0.000 0.953 453 S HN 0.517 nan 8.310 nan 0.000 0.547 454 Y N 0.179 120.394 120.300 -0.142 0.000 2.376 454 Y HA 0.554 5.109 4.550 0.009 0.000 0.340 454 Y C 0.656 176.461 175.900 -0.158 0.000 0.965 454 Y CA -0.784 57.226 58.100 -0.149 0.000 1.078 454 Y CB 2.310 40.711 38.460 -0.098 0.000 1.193 454 Y HN 0.913 nan 8.280 nan 0.000 0.452 455 T N -0.194 114.348 114.554 -0.019 0.000 2.887 455 T HA 0.946 5.302 4.350 0.009 0.000 0.288 455 T C -0.635 174.027 174.700 -0.064 0.000 1.021 455 T CA -0.834 61.247 62.100 -0.033 0.000 1.000 455 T CB 1.885 70.729 68.868 -0.040 0.000 1.034 455 T HN 0.825 nan 8.240 nan 0.000 0.467 456 A N 1.761 124.557 122.820 -0.040 0.000 2.469 456 A HA 0.852 5.177 4.320 0.009 0.000 0.299 456 A C -0.863 176.626 177.584 -0.158 0.000 1.098 456 A CA -0.882 51.080 52.037 -0.126 0.000 0.737 456 A CB 2.096 21.039 19.000 -0.095 0.000 1.312 456 A HN 0.970 nan 8.150 nan 0.000 0.414 457 Q N 0.613 120.168 119.800 -0.408 0.000 2.309 457 Q HA 0.671 5.017 4.340 0.009 0.000 0.273 457 Q C -2.293 173.224 176.000 -0.805 0.000 1.040 457 Q CA -0.372 55.039 55.803 -0.652 0.000 0.834 457 Q CB 1.711 29.951 28.738 -0.831 0.000 1.345 457 Q HN 0.631 nan 8.270 nan 0.000 0.414 458 F N 1.158 120.865 119.950 -0.405 0.000 2.578 458 F HA 0.513 5.046 4.527 0.009 0.000 0.311 458 F C -0.401 175.238 175.800 -0.268 0.000 1.094 458 F CA -0.528 57.291 58.000 -0.302 0.000 0.923 458 F CB 2.421 41.284 39.000 -0.230 0.000 1.230 458 F HN 0.552 nan 8.300 nan 0.000 0.450 459 E N 2.078 122.251 120.200 -0.045 0.000 2.352 459 E HA 0.390 4.745 4.350 0.009 0.000 0.280 459 E C -1.935 174.599 176.600 -0.111 0.000 0.930 459 E CA -0.654 55.706 56.400 -0.067 0.000 0.765 459 E CB 1.649 31.297 29.700 -0.086 0.000 1.219 459 E HN 0.643 nan 8.360 nan 0.000 0.434 460 H N 0.929 120.031 119.070 0.054 0.000 2.928 460 H HA 0.395 4.958 4.556 0.010 0.000 0.371 460 H C -0.952 174.346 175.328 -0.051 0.000 1.186 460 H CA -0.517 55.530 56.048 -0.002 0.000 1.134 460 H CB 2.385 32.139 29.762 -0.012 0.000 1.824 460 H HN 0.409 nan 8.280 nan 0.000 0.554 461 T N 3.352 117.953 114.554 0.078 0.000 2.829 461 T HA 0.507 4.863 4.350 0.009 0.000 0.282 461 T C 0.575 175.236 174.700 -0.065 0.000 0.990 461 T CA -0.643 61.449 62.100 -0.013 0.000 1.028 461 T CB 0.322 69.175 68.868 -0.024 0.000 0.951 461 T HN 0.439 nan 8.240 nan 0.000 0.460 462 I N 0.580 121.103 120.570 -0.079 0.000 2.689 462 I HA 0.683 4.858 4.170 0.009 0.000 0.299 462 I C -1.331 174.683 176.117 -0.172 0.000 1.059 462 I CA -1.451 59.776 61.300 -0.121 0.000 1.055 462 I CB 1.691 39.650 38.000 -0.069 0.000 1.243 462 I HN 0.415 nan 8.210 nan 0.000 0.425 463 L N 5.820 126.888 121.223 -0.257 0.000 2.287 463 L HA 0.451 4.797 4.340 0.009 0.000 0.287 463 L C -0.349 176.374 176.870 -0.245 0.000 1.022 463 L CA -0.659 53.981 54.840 -0.334 0.000 0.814 463 L CB 1.670 43.395 42.059 -0.558 0.000 1.217 463 L HN 0.554 nan 8.230 nan 0.000 0.420 464 L N 4.678 125.849 121.223 -0.087 0.000 2.399 464 L HA 0.310 4.655 4.340 0.009 0.000 0.257 464 L C 0.561 177.432 176.870 0.001 0.000 1.236 464 L CA -0.152 54.728 54.840 0.068 0.000 1.144 464 L CB -0.496 41.660 42.059 0.162 0.000 1.379 464 L HN 0.617 nan 8.230 nan 0.000 0.414 465 R N 1.837 122.234 120.500 -0.171 0.000 2.615 465 R HA 0.147 4.492 4.340 0.009 0.000 0.270 465 R C -1.303 175.032 176.300 0.058 0.000 1.081 465 R CA -1.515 54.438 56.100 -0.246 0.000 1.154 465 R CB 0.434 30.394 30.300 -0.567 0.000 1.063 465 R HN 0.100 nan 8.270 nan 0.000 0.519 466 P HA -0.182 nan 4.420 nan 0.000 0.215 466 P C 0.992 178.372 177.300 0.133 0.000 1.153 466 P CA 1.616 64.782 63.100 0.109 0.000 0.853 466 P CB 0.155 31.924 31.700 0.116 0.000 0.788 467 T N -5.229 109.378 114.554 0.088 0.000 3.065 467 T HA 0.163 4.519 4.350 0.009 0.000 0.252 467 T C 0.827 175.553 174.700 0.042 0.000 1.099 467 T CA 0.343 62.484 62.100 0.069 0.000 1.063 467 T CB -1.193 67.688 68.868 0.022 0.000 0.948 467 T HN 0.314 nan 8.240 nan 0.000 0.506 468 C N -0.625 118.661 119.300 -0.023 0.000 3.211 468 C HA 0.709 5.174 4.460 0.009 0.000 0.350 468 C C -1.590 173.012 174.990 -0.647 0.000 1.413 468 C CA -1.702 57.088 59.018 -0.381 0.000 1.203 468 C CB 1.171 28.735 27.740 -0.293 0.000 1.506 468 C HN 0.464 nan 8.230 nan 0.000 0.448 469 K N 0.988 120.867 120.400 -0.869 0.000 2.265 469 K HA 0.545 4.870 4.320 0.009 0.000 0.267 469 K C -0.665 175.701 176.600 -0.390 0.000 0.994 469 K CA 0.173 56.092 56.287 -0.613 0.000 0.860 469 K CB 0.980 33.096 32.500 -0.640 0.000 1.099 469 K HN 0.819 nan 8.250 nan 0.000 0.448 470 E N 4.261 124.262 120.200 -0.332 0.000 2.092 470 E HA 0.151 4.507 4.350 0.009 0.000 0.271 470 E C -0.974 175.478 176.600 -0.246 0.000 0.919 470 E CA -0.791 55.438 56.400 -0.286 0.000 0.760 470 E CB 1.274 30.788 29.700 -0.311 0.000 1.106 470 E HN 0.384 nan 8.360 nan 0.000 0.408 471 V N 6.439 126.214 119.914 -0.231 0.000 2.229 471 V HA -0.039 4.087 4.120 0.009 0.000 0.245 471 V C 1.382 177.329 176.094 -0.245 0.000 1.243 471 V CA 0.127 62.280 62.300 -0.245 0.000 1.176 471 V CB 0.274 31.923 31.823 -0.291 0.000 1.323 471 V HN 0.674 nan 8.190 nan 0.000 0.499 472 V N 4.302 124.099 119.914 -0.196 0.000 2.469 472 V HA -0.167 3.959 4.120 0.009 0.000 0.251 472 V C 2.203 178.227 176.094 -0.116 0.000 1.064 472 V CA 2.673 64.890 62.300 -0.139 0.000 1.066 472 V CB 0.294 32.053 31.823 -0.107 0.000 0.667 472 V HN 0.963 nan 8.190 nan 0.000 0.461 473 S N -0.650 114.972 115.700 -0.131 0.000 2.605 473 S HA 0.187 4.662 4.470 0.009 0.000 0.217 473 S C 0.927 175.424 174.600 -0.171 0.000 0.958 473 S CA -0.352 57.804 58.200 -0.074 0.000 0.919 473 S CB -0.257 62.954 63.200 0.019 0.000 0.780 473 S HN 0.530 nan 8.310 nan 0.000 0.507 474 R N 1.937 122.179 120.500 -0.431 0.000 2.640 474 R HA 0.489 4.835 4.340 0.009 0.000 0.270 474 R C 0.461 176.620 176.300 -0.236 0.000 1.024 474 R CA 0.936 56.730 56.100 -0.511 0.000 1.085 474 R CB -0.196 29.848 30.300 -0.427 0.000 0.963 474 R HN 0.379 nan 8.270 nan 0.000 0.426 475 G N 1.265 109.939 108.800 -0.210 0.000 3.015 475 G HA2 0.188 4.154 3.960 0.009 0.000 0.281 475 G HA3 0.188 4.154 3.960 0.009 0.000 0.281 475 G C -0.682 174.164 174.900 -0.090 0.000 1.386 475 G CA -0.190 44.833 45.100 -0.129 0.000 0.959 475 G HN 0.712 nan 8.290 nan 0.000 0.522 476 D N -1.125 119.247 120.400 -0.045 0.000 2.363 476 D HA 0.001 4.647 4.640 0.009 0.000 0.226 476 D C 1.103 177.403 176.300 0.000 0.000 1.020 476 D CA 1.112 55.100 54.000 -0.020 0.000 0.892 476 D CB 0.193 40.990 40.800 -0.005 0.000 0.900 476 D HN 0.336 nan 8.370 nan 0.000 0.531 477 D N -0.372 120.029 120.400 0.002 0.000 2.269 477 D HA 0.030 4.675 4.640 0.009 0.000 0.220 477 D C 0.721 177.142 176.300 0.201 0.000 0.962 477 D CA 0.682 54.729 54.000 0.079 0.000 0.884 477 D CB -0.442 40.411 40.800 0.090 0.000 1.023 477 D HN 0.502 nan 8.370 nan 0.000 0.484 478 Y N 0.000 120.331 120.300 0.052 0.000 2.660 478 Y HA 0.000 4.556 4.550 0.010 0.000 0.201 478 Y CA 0.000 58.156 58.100 0.093 0.000 1.940 478 Y CB 0.000 38.508 38.460 0.081 0.000 1.050 478 Y HN 0.000 nan 8.280 nan 0.000 0.758