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 2hd0_1_C DATA FIRST_RESID 2 DATA SEQUENCE SHMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXQASLLKVP DATA SEQUENCE YFVRVQGLLR ICALARKIAG GHYVQMAIIK LGALTGTYVY NHLTPLRDWA DATA SEQUENCE HNGLRDLAVA VEPVVFSRME TKLITWGADT AACGDIINGL PVSARRGQEI DATA SEQUENCE LLGPADGMVS KGWRLL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.655 174.600 0.091 0.000 1.055 2 S CA 0.000 58.252 58.200 0.088 0.000 1.107 2 S CB 0.000 63.253 63.200 0.089 0.000 0.593 3 H N 1.863 120.951 119.070 0.029 0.000 2.387 3 H HA 0.203 4.484 4.556 -0.460 0.000 0.299 3 H C 1.035 176.369 175.328 0.009 0.000 1.099 3 H CA 2.074 58.133 56.048 0.019 0.000 1.315 3 H CB -0.022 29.751 29.762 0.019 0.000 1.380 3 H HN 0.254 nan 8.280 nan 0.000 0.513 95 A N 1.691 124.465 122.820 -0.077 0.000 2.462 95 A HA -0.198 3.845 4.320 -0.461 0.000 0.294 95 A C 0.221 177.800 177.584 -0.008 0.000 1.461 95 A CA 1.334 53.325 52.037 -0.077 0.000 0.765 95 A CB -1.469 17.477 19.000 -0.088 0.000 1.071 95 A HN 0.305 nan 8.150 nan 0.000 0.401 96 S N -0.874 114.833 115.700 0.013 0.000 2.508 96 S HA 0.564 4.758 4.470 -0.461 0.000 0.284 96 S C 0.987 175.599 174.600 0.020 0.000 1.192 96 S CA -0.602 57.619 58.200 0.035 0.000 1.070 96 S CB 0.505 63.743 63.200 0.065 0.000 1.004 96 S HN 0.640 nan 8.310 nan 0.000 0.493 97 L N 4.418 125.649 121.223 0.013 0.000 2.551 97 L HA 0.322 4.385 4.340 -0.461 0.000 0.228 97 L C 0.156 177.032 176.870 0.010 0.000 1.153 97 L CA 1.114 55.958 54.840 0.007 0.000 0.851 97 L CB -0.785 41.272 42.059 -0.002 0.000 0.959 97 L HN 0.595 nan 8.230 nan 0.000 0.451 98 L N -0.481 120.752 121.223 0.017 0.000 2.365 98 L HA 0.321 4.385 4.340 -0.461 0.000 0.273 98 L C 0.351 177.239 176.870 0.030 0.000 1.000 98 L CA -0.605 54.245 54.840 0.017 0.000 0.819 98 L CB 1.687 43.751 42.059 0.009 0.000 1.284 98 L HN -0.110 nan 8.230 nan 0.000 0.418 99 K N 3.140 123.557 120.400 0.028 0.000 2.480 99 K HA 0.344 4.387 4.320 -0.461 0.000 0.241 99 K C -1.035 175.587 176.600 0.037 0.000 1.261 99 K CA -0.108 56.201 56.287 0.036 0.000 1.193 99 K CB 0.150 32.669 32.500 0.032 0.000 1.598 99 K HN 0.238 nan 8.250 nan 0.000 0.278 100 V N 2.216 122.157 119.914 0.045 0.000 2.709 100 V HA 0.249 4.093 4.120 -0.461 0.000 0.308 100 V C -2.381 173.757 176.094 0.073 0.000 1.062 100 V CA -2.523 59.804 62.300 0.045 0.000 0.901 100 V CB 1.957 33.793 31.823 0.022 0.000 1.003 100 V HN 0.366 nan 8.190 nan 0.000 0.425 101 P HA 0.012 nan 4.420 nan 0.000 0.265 101 P C 0.255 177.647 177.300 0.152 0.000 1.193 101 P CA 0.167 63.345 63.100 0.130 0.000 0.765 101 P CB 0.344 32.122 31.700 0.130 0.000 0.823 102 Y N 4.536 124.893 120.300 0.094 0.000 2.069 102 Y HA -0.306 4.010 4.550 -0.389 0.000 0.278 102 Y C 1.975 177.933 175.900 0.096 0.000 1.175 102 Y CA 1.697 59.852 58.100 0.091 0.000 1.134 102 Y CB -1.107 37.416 38.460 0.106 0.000 0.965 102 Y HN 0.372 nan 8.280 nan 0.000 0.498 103 F N -0.212 119.626 119.950 -0.186 0.000 2.154 103 F HA -0.244 4.104 4.527 -0.299 0.000 0.301 103 F C 2.088 177.756 175.800 -0.219 0.000 1.087 103 F CA 2.031 59.881 58.000 -0.250 0.000 1.274 103 F CB -0.613 38.347 39.000 -0.067 0.000 1.009 103 F HN -0.049 nan 8.300 nan 0.000 0.485 104 V N 0.537 120.429 119.914 -0.037 0.000 2.453 104 V HA -0.217 3.626 4.120 -0.461 0.000 0.247 104 V C 2.449 178.422 176.094 -0.202 0.000 1.048 104 V CA 1.923 64.166 62.300 -0.096 0.000 1.049 104 V CB -0.619 31.228 31.823 0.041 0.000 0.672 104 V HN 0.250 nan 8.190 nan 0.000 0.457 105 R N -0.327 120.063 120.500 -0.184 0.000 2.081 105 R HA -0.128 3.935 4.340 -0.461 0.000 0.235 105 R C 2.250 178.385 176.300 -0.275 0.000 1.131 105 R CA 1.483 57.477 56.100 -0.176 0.000 0.960 105 R CB -0.540 29.704 30.300 -0.095 0.000 0.856 105 R HN 0.397 nan 8.270 nan 0.000 0.436 106 V N 0.964 120.615 119.914 -0.437 0.000 2.295 106 V HA -0.292 3.551 4.120 -0.461 0.000 0.246 106 V C 2.968 178.794 176.094 -0.447 0.000 1.049 106 V CA 2.431 64.451 62.300 -0.466 0.000 1.024 106 V CB -1.017 30.439 31.823 -0.611 0.000 0.648 106 V HN 0.541 nan 8.190 nan 0.000 0.447 107 Q N 0.262 119.755 119.800 -0.511 0.000 2.096 107 Q HA -0.196 3.867 4.340 -0.461 0.000 0.204 107 Q C 2.354 178.184 176.000 -0.284 0.000 0.982 107 Q CA 2.365 57.914 55.803 -0.423 0.000 0.850 107 Q CB -1.674 26.799 28.738 -0.441 0.000 0.901 107 Q HN 0.691 nan 8.270 nan 0.000 0.422 108 G N 0.165 108.823 108.800 -0.237 0.000 2.418 108 G HA2 -0.035 3.648 3.960 -0.461 0.000 0.217 108 G HA3 -0.035 3.648 3.960 -0.461 0.000 0.217 108 G C 1.661 176.454 174.900 -0.179 0.000 1.158 108 G CA 1.133 46.132 45.100 -0.169 0.000 0.771 108 G HN 0.531 nan 8.290 nan 0.000 0.545 109 L N 0.413 121.507 121.223 -0.215 0.000 2.046 109 L HA 0.117 4.181 4.340 -0.461 0.000 0.208 109 L C 2.710 179.416 176.870 -0.274 0.000 1.077 109 L CA 1.301 56.010 54.840 -0.218 0.000 0.747 109 L CB -0.305 41.616 42.059 -0.229 0.000 0.896 109 L HN 0.186 nan 8.230 nan 0.000 0.432 110 L N -1.132 119.864 121.223 -0.378 0.000 2.201 110 L HA -0.171 3.893 4.340 -0.461 0.000 0.212 110 L C 2.693 179.401 176.870 -0.270 0.000 1.105 110 L CA 0.920 55.464 54.840 -0.492 0.000 0.775 110 L CB -0.488 41.162 42.059 -0.680 0.000 0.913 110 L HN 0.248 nan 8.230 nan 0.000 0.440 111 R N 0.129 120.512 120.500 -0.195 0.000 2.092 111 R HA -0.102 3.962 4.340 -0.461 0.000 0.231 111 R C 2.265 178.520 176.300 -0.076 0.000 1.119 111 R CA 1.242 57.277 56.100 -0.109 0.000 0.970 111 R CB -0.231 30.013 30.300 -0.095 0.000 0.864 111 R HN 0.331 nan 8.270 nan 0.000 0.440 112 I N -0.164 120.350 120.570 -0.094 0.000 2.252 112 I HA -0.318 3.575 4.170 -0.461 0.000 0.245 112 I C 2.327 178.420 176.117 -0.040 0.000 1.102 112 I CA 0.850 62.112 61.300 -0.063 0.000 1.385 112 I CB -0.317 37.639 38.000 -0.073 0.000 1.064 112 I HN 0.257 nan 8.210 nan 0.000 0.414 113 C N 0.919 120.179 119.300 -0.066 0.000 2.413 113 C HA -0.172 4.012 4.460 -0.461 0.000 0.276 113 C C 3.216 178.262 174.990 0.093 0.000 1.248 113 C CA 1.001 60.023 59.018 0.006 0.000 1.742 113 C CB -1.203 26.501 27.740 -0.060 0.000 2.017 113 C HN 0.607 nan 8.230 nan 0.000 0.481 114 A N 0.350 123.213 122.820 0.072 0.000 1.978 114 A HA -0.150 3.894 4.320 -0.461 0.000 0.220 114 A C 2.042 179.676 177.584 0.083 0.000 1.170 114 A CA 1.496 53.599 52.037 0.110 0.000 0.636 114 A CB -0.644 18.401 19.000 0.075 0.000 0.810 114 A HN 0.664 nan 8.150 nan 0.000 0.448 115 L N -1.455 119.798 121.223 0.050 0.000 2.187 115 L HA -0.195 3.868 4.340 -0.461 0.000 0.213 115 L C 2.482 179.388 176.870 0.061 0.000 1.100 115 L CA 1.113 55.978 54.840 0.042 0.000 0.765 115 L CB -0.320 41.751 42.059 0.020 0.000 0.904 115 L HN 0.459 nan 8.230 nan 0.000 0.437 116 A N -1.087 121.784 122.820 0.084 0.000 2.430 116 A HA 0.068 4.111 4.320 -0.461 0.000 0.243 116 A C 2.121 179.815 177.584 0.182 0.000 1.254 116 A CA -0.286 51.816 52.037 0.108 0.000 0.914 116 A CB -0.235 18.813 19.000 0.081 0.000 0.998 116 A HN 0.216 nan 8.150 nan 0.000 0.515 117 R N 0.628 121.231 120.500 0.171 0.000 2.139 117 R HA -0.089 3.974 4.340 -0.461 0.000 0.243 117 R C 0.361 176.738 176.300 0.129 0.000 1.145 117 R CA 1.596 57.808 56.100 0.186 0.000 0.976 117 R CB -0.059 30.324 30.300 0.137 0.000 0.866 117 R HN 0.334 nan 8.270 nan 0.000 0.449 118 K N 0.463 120.924 120.400 0.102 0.000 2.934 118 K HA 0.230 4.273 4.320 -0.461 0.000 0.210 118 K C -0.527 176.121 176.600 0.080 0.000 1.122 118 K CA -0.233 56.077 56.287 0.038 0.000 1.033 118 K CB 0.792 33.292 32.500 -0.001 0.000 0.779 118 K HN 0.236 nan 8.250 nan 0.000 0.459 119 I N -2.938 117.731 120.570 0.164 0.000 2.863 119 I HA 0.667 4.560 4.170 -0.461 0.000 0.311 119 I C -0.129 176.099 176.117 0.184 0.000 1.026 119 I CA -1.424 59.954 61.300 0.130 0.000 1.077 119 I CB 1.528 39.587 38.000 0.097 0.000 1.262 119 I HN -0.132 nan 8.210 nan 0.000 0.461 120 A N 2.879 125.775 122.820 0.127 0.000 2.488 120 A HA 0.478 4.522 4.320 -0.461 0.000 0.249 120 A C 1.253 178.909 177.584 0.119 0.000 1.083 120 A CA 0.547 52.664 52.037 0.133 0.000 0.768 120 A CB -0.680 18.373 19.000 0.088 0.000 1.017 120 A HN 1.900 nan 8.150 nan 0.000 0.496 121 G N 1.675 110.547 108.800 0.121 0.000 2.179 121 G HA2 -0.171 3.512 3.960 -0.461 0.000 0.260 121 G HA3 -0.171 3.512 3.960 -0.461 0.000 0.260 121 G C 1.399 176.219 174.900 -0.134 0.000 0.977 121 G CA 1.015 46.123 45.100 0.012 0.000 0.641 121 G HN 1.905 nan 8.290 nan 0.000 0.533 122 G N 0.991 109.738 108.800 -0.089 0.000 2.503 122 G HA2 -0.236 3.447 3.960 -0.461 0.000 0.221 122 G HA3 -0.236 3.447 3.960 -0.461 0.000 0.221 122 G C 1.470 176.171 174.900 -0.331 0.000 1.131 122 G CA 2.051 47.090 45.100 -0.102 0.000 0.756 122 G HN 1.062 nan 8.290 nan 0.000 0.572 123 H N -1.138 117.307 119.070 -1.040 0.000 2.423 123 H HA -0.035 4.243 4.556 -0.464 0.000 0.297 123 H C 2.061 177.235 175.328 -0.257 0.000 1.075 123 H CA 1.193 56.894 56.048 -0.579 0.000 1.342 123 H CB -0.983 28.415 29.762 -0.607 0.000 1.395 123 H HN 0.562 nan 8.280 nan 0.000 0.530 124 Y N 0.695 120.535 120.300 -0.767 0.000 2.314 124 Y HA -0.107 4.165 4.550 -0.463 0.000 0.293 124 Y C 2.970 178.681 175.900 -0.315 0.000 1.129 124 Y CA 0.746 58.527 58.100 -0.532 0.000 1.201 124 Y CB 0.266 38.430 38.460 -0.494 0.000 0.999 124 Y HN 0.199 nan 8.280 nan 0.000 0.541 125 V N 0.074 119.940 119.914 -0.080 0.000 2.407 125 V HA -0.239 3.604 4.120 -0.461 0.000 0.245 125 V C 1.771 177.832 176.094 -0.054 0.000 1.041 125 V CA 1.743 64.008 62.300 -0.058 0.000 1.040 125 V CB -0.232 31.575 31.823 -0.027 0.000 0.671 125 V HN 0.413 nan 8.190 nan 0.000 0.455 126 Q N -0.465 119.324 119.800 -0.017 0.000 2.124 126 Q HA -0.228 3.835 4.340 -0.461 0.000 0.202 126 Q C 2.260 178.256 176.000 -0.008 0.000 0.977 126 Q CA 2.254 58.090 55.803 0.054 0.000 0.850 126 Q CB -0.293 28.567 28.738 0.204 0.000 0.901 126 Q HN 0.755 nan 8.270 nan 0.000 0.429 127 M N 0.374 119.887 119.600 -0.146 0.000 2.086 127 M HA -0.197 4.006 4.480 -0.461 0.000 0.261 127 M C 2.134 178.199 176.300 -0.392 0.000 1.067 127 M CA 1.810 56.798 55.300 -0.520 0.000 1.116 127 M CB -0.141 32.008 32.600 -0.752 0.000 1.348 127 M HN 0.229 nan 8.290 nan 0.000 0.407 128 A N 0.736 123.411 122.820 -0.243 0.000 1.877 128 A HA -0.166 3.877 4.320 -0.461 0.000 0.216 128 A C 1.976 179.487 177.584 -0.120 0.000 1.186 128 A CA 1.885 53.819 52.037 -0.172 0.000 0.620 128 A CB -1.089 17.833 19.000 -0.130 0.000 0.822 128 A HN 0.633 nan 8.150 nan 0.000 0.443 129 I N -0.325 120.189 120.570 -0.092 0.000 2.163 129 I HA -0.288 3.606 4.170 -0.461 0.000 0.243 129 I C 2.310 178.383 176.117 -0.073 0.000 1.085 129 I CA 1.507 62.762 61.300 -0.075 0.000 1.347 129 I CB -0.345 37.617 38.000 -0.062 0.000 1.044 129 I HN 0.318 nan 8.210 nan 0.000 0.408 130 I N 0.508 121.053 120.570 -0.041 0.000 2.315 130 I HA -0.265 3.628 4.170 -0.461 0.000 0.248 130 I C 2.384 178.500 176.117 -0.003 0.000 1.117 130 I CA 1.421 62.727 61.300 0.011 0.000 1.404 130 I CB -0.321 37.801 38.000 0.204 0.000 1.071 130 I HN 0.164 nan 8.210 nan 0.000 0.419 131 K N 0.538 120.929 120.400 -0.013 0.000 2.211 131 K HA -0.109 3.934 4.320 -0.461 0.000 0.203 131 K C 2.113 178.670 176.600 -0.071 0.000 1.050 131 K CA 0.951 57.227 56.287 -0.018 0.000 0.945 131 K CB -0.054 32.423 32.500 -0.038 0.000 0.732 131 K HN 0.269 nan 8.250 nan 0.000 0.451 132 L N 0.313 121.488 121.223 -0.080 0.000 2.056 132 L HA -0.112 3.951 4.340 -0.461 0.000 0.207 132 L C 2.309 179.118 176.870 -0.102 0.000 1.078 132 L CA 1.443 56.234 54.840 -0.082 0.000 0.749 132 L CB -0.543 41.470 42.059 -0.077 0.000 0.901 132 L HN 0.272 nan 8.230 nan 0.000 0.433 133 G N -1.037 107.691 108.800 -0.120 0.000 2.442 133 G HA2 -0.302 3.382 3.960 -0.461 0.000 0.219 133 G HA3 -0.302 3.382 3.960 -0.461 0.000 0.219 133 G C 1.631 176.392 174.900 -0.230 0.000 1.141 133 G CA 0.760 45.769 45.100 -0.151 0.000 0.763 133 G HN 0.554 nan 8.290 nan 0.000 0.554 134 A N 0.715 123.348 122.820 -0.312 0.000 1.877 134 A HA 0.065 4.109 4.320 -0.461 0.000 0.216 134 A C 2.397 179.825 177.584 -0.259 0.000 1.186 134 A CA 1.300 53.020 52.037 -0.528 0.000 0.620 134 A CB -0.504 18.230 19.000 -0.442 0.000 0.822 134 A HN 0.346 nan 8.150 nan 0.000 0.443 135 L N -0.856 120.285 121.223 -0.138 0.000 2.261 135 L HA -0.158 3.905 4.340 -0.461 0.000 0.216 135 L C 2.576 179.411 176.870 -0.059 0.000 1.114 135 L CA 1.566 56.364 54.840 -0.069 0.000 0.777 135 L CB -0.428 41.599 42.059 -0.053 0.000 0.910 135 L HN 0.370 nan 8.230 nan 0.000 0.440 136 T N -1.333 113.172 114.554 -0.082 0.000 3.043 136 T HA 0.085 4.159 4.350 -0.461 0.000 0.263 136 T C 1.210 175.892 174.700 -0.029 0.000 1.094 136 T CA 1.020 63.087 62.100 -0.054 0.000 1.127 136 T CB 0.102 68.933 68.868 -0.063 0.000 0.905 136 T HN 0.621 nan 8.240 nan 0.000 0.490 137 G N 1.103 109.877 108.800 -0.045 0.000 2.135 137 G HA2 -0.170 3.513 3.960 -0.461 0.000 0.183 137 G HA3 -0.170 3.513 3.960 -0.461 0.000 0.183 137 G C 0.122 175.072 174.900 0.082 0.000 1.004 137 G CA 0.019 45.143 45.100 0.039 0.000 0.677 137 G HN 0.491 nan 8.290 nan 0.000 0.512 138 T N 0.718 115.248 114.554 -0.039 0.000 2.864 138 T HA 0.590 4.664 4.350 -0.461 0.000 0.299 138 T C -0.861 173.786 174.700 -0.089 0.000 1.011 138 T CA -0.308 61.830 62.100 0.064 0.000 0.975 138 T CB 1.054 69.924 68.868 0.003 0.000 0.962 138 T HN 0.252 nan 8.240 nan 0.000 0.448 139 Y N 1.280 121.689 120.300 0.182 0.000 2.420 139 Y HA 0.648 4.920 4.550 -0.463 0.000 0.334 139 Y C 0.224 176.170 175.900 0.076 0.000 1.094 139 Y CA -0.984 57.136 58.100 0.034 0.000 1.126 139 Y CB 1.582 39.971 38.460 -0.119 0.000 1.217 139 Y HN 0.419 nan 8.280 nan 0.000 0.462 140 V N 3.807 123.761 119.914 0.067 0.000 2.513 140 V HA 0.560 4.403 4.120 -0.461 0.000 0.299 140 V C -1.843 174.257 176.094 0.009 0.000 1.035 140 V CA -0.783 61.577 62.300 0.099 0.000 0.889 140 V CB 1.013 32.841 31.823 0.008 0.000 0.988 140 V HN 0.630 nan 8.190 nan 0.000 0.440 141 Y N 4.963 125.381 120.300 0.196 0.000 2.341 141 Y HA 0.392 4.654 4.550 -0.479 0.000 0.338 141 Y C 1.352 177.356 175.900 0.173 0.000 0.965 141 Y CA -0.367 57.849 58.100 0.193 0.000 1.108 141 Y CB 1.546 40.101 38.460 0.158 0.000 1.180 141 Y HN 0.769 nan 8.280 nan 0.000 0.458 142 N N 1.772 120.678 118.700 0.342 0.000 2.094 142 N HA -0.278 4.185 4.740 -0.461 0.000 0.191 142 N C 1.761 177.420 175.510 0.248 0.000 1.023 142 N CA 1.727 54.933 53.050 0.260 0.000 0.857 142 N CB -0.045 38.550 38.487 0.179 0.000 1.013 142 N HN 0.910 nan 8.380 nan 0.000 0.426 143 H N 0.065 119.248 119.070 0.188 0.000 2.521 143 H HA -0.017 4.272 4.556 -0.446 0.000 0.286 143 H C 1.849 177.264 175.328 0.146 0.000 1.034 143 H CA 0.605 56.736 56.048 0.138 0.000 1.278 143 H CB -0.264 29.561 29.762 0.105 0.000 1.386 143 H HN 0.352 nan 8.280 nan 0.000 0.567 144 L N 0.913 121.988 121.223 -0.247 0.000 2.362 144 L HA 0.085 4.148 4.340 -0.461 0.000 0.204 144 L C 0.572 177.477 176.870 0.058 0.000 1.060 144 L CA 1.160 55.919 54.840 -0.135 0.000 0.827 144 L CB 0.365 42.323 42.059 -0.169 0.000 1.027 144 L HN 0.298 nan 8.230 nan 0.000 0.474 145 T N -2.110 112.529 114.554 0.143 0.000 3.209 145 T HA 0.390 4.463 4.350 -0.461 0.000 0.366 145 T C -2.704 172.241 174.700 0.409 0.000 1.293 145 T CA -1.852 60.394 62.100 0.243 0.000 1.417 145 T CB 0.754 69.722 68.868 0.166 0.000 1.013 145 T HN -0.243 nan 8.240 nan 0.000 0.572 146 P HA 0.002 nan 4.420 nan 0.000 0.259 146 P C 1.432 178.671 177.300 -0.102 0.000 1.163 146 P CA -0.149 63.014 63.100 0.105 0.000 0.760 146 P CB 0.501 32.237 31.700 0.059 0.000 0.762 147 L N 3.026 124.064 121.223 -0.308 0.000 2.189 147 L HA -0.219 3.844 4.340 -0.461 0.000 0.214 147 L C 2.428 178.875 176.870 -0.704 0.000 1.097 147 L CA 1.622 55.920 54.840 -0.903 0.000 0.764 147 L CB -0.698 41.019 42.059 -0.571 0.000 0.900 147 L HN 0.540 nan 8.230 nan 0.000 0.436 148 R N 0.680 120.983 120.500 -0.330 0.000 2.117 148 R HA -0.189 3.874 4.340 -0.461 0.000 0.243 148 R C 1.231 177.436 176.300 -0.158 0.000 1.143 148 R CA 1.874 57.857 56.100 -0.195 0.000 0.968 148 R CB -0.036 30.209 30.300 -0.092 0.000 0.863 148 R HN 0.411 nan 8.270 nan 0.000 0.444 149 D N -1.183 119.145 120.400 -0.120 0.000 2.340 149 D HA -0.051 4.312 4.640 -0.461 0.000 0.220 149 D C 0.875 177.273 176.300 0.163 0.000 1.039 149 D CA 0.692 54.719 54.000 0.045 0.000 0.866 149 D CB 0.194 41.093 40.800 0.165 0.000 0.913 149 D HN 0.609 nan 8.370 nan 0.000 0.523 150 W N -0.850 120.460 121.300 0.017 0.000 1.387 150 W HA 0.383 4.918 4.660 -0.209 0.000 0.154 150 W C -0.294 176.250 176.519 0.041 0.000 0.714 150 W CA -0.469 56.888 57.345 0.020 0.000 0.728 150 W CB -0.227 29.240 29.460 0.012 0.000 0.704 150 W HN -0.161 nan 8.180 nan 0.000 0.528 151 A N 3.600 126.105 122.820 -0.525 0.000 2.407 151 A HA 0.243 4.286 4.320 -0.461 0.000 0.248 151 A C 0.156 177.718 177.584 -0.036 0.000 1.082 151 A CA 0.046 51.878 52.037 -0.341 0.000 0.785 151 A CB -0.071 18.480 19.000 -0.748 0.000 1.020 151 A HN 0.343 nan 8.150 nan 0.000 0.489 152 H N 2.031 121.105 119.070 0.007 0.000 2.707 152 H HA 0.058 4.334 4.556 -0.466 0.000 0.359 152 H C 0.819 176.113 175.328 -0.056 0.000 1.113 152 H CA 0.063 56.116 56.048 0.008 0.000 1.422 152 H CB 0.644 30.450 29.762 0.075 0.000 1.443 152 H HN 0.769 nan 8.280 nan 0.000 0.591 153 N N 2.916 121.417 118.700 -0.331 0.000 2.133 153 N HA -0.153 4.310 4.740 -0.461 0.000 0.193 153 N C 1.715 177.221 175.510 -0.006 0.000 1.012 153 N CA 1.656 54.598 53.050 -0.180 0.000 0.871 153 N CB -0.469 37.851 38.487 -0.278 0.000 1.011 153 N HN 0.779 nan 8.380 nan 0.000 0.435 154 G N 0.669 109.604 108.800 0.225 0.000 2.880 154 G HA2 -0.030 3.653 3.960 -0.461 0.000 0.209 154 G HA3 -0.030 3.653 3.960 -0.461 0.000 0.209 154 G C 1.444 176.396 174.900 0.087 0.000 1.157 154 G CA -0.251 44.826 45.100 -0.038 0.000 0.779 154 G HN 0.151 nan 8.290 nan 0.000 0.539 155 L N 0.704 122.039 121.223 0.187 0.000 2.046 155 L HA -0.020 4.043 4.340 -0.461 0.000 0.208 155 L C 2.753 179.718 176.870 0.158 0.000 1.077 155 L CA 1.799 56.766 54.840 0.212 0.000 0.747 155 L CB -0.603 41.578 42.059 0.203 0.000 0.896 155 L HN 0.239 nan 8.230 nan 0.000 0.432 156 R N 0.722 121.256 120.500 0.056 0.000 2.115 156 R HA -0.203 3.861 4.340 -0.461 0.000 0.239 156 R C 1.820 178.146 176.300 0.042 0.000 1.133 156 R CA 2.268 58.378 56.100 0.017 0.000 0.935 156 R CB -0.542 29.743 30.300 -0.025 0.000 0.853 156 R HN 0.410 nan 8.270 nan 0.000 0.433 157 D N -0.218 120.210 120.400 0.047 0.000 2.371 157 D HA -0.067 4.296 4.640 -0.461 0.000 0.221 157 D C 1.548 177.913 176.300 0.107 0.000 0.986 157 D CA 0.628 54.661 54.000 0.055 0.000 0.899 157 D CB 0.185 41.004 40.800 0.031 0.000 0.902 157 D HN 0.335 nan 8.370 nan 0.000 0.530 158 L N 0.392 121.721 121.223 0.176 0.000 2.249 158 L HA 0.114 4.178 4.340 -0.461 0.000 0.207 158 L C 1.233 178.301 176.870 0.329 0.000 1.090 158 L CA -0.009 55.001 54.840 0.283 0.000 0.802 158 L CB -0.020 42.261 42.059 0.370 0.000 0.947 158 L HN -0.123 nan 8.230 nan 0.000 0.453 159 A N -0.343 122.582 122.820 0.175 0.000 2.371 159 A HA 0.286 4.329 4.320 -0.461 0.000 0.257 159 A C 0.932 178.469 177.584 -0.079 0.000 1.089 159 A CA -0.250 51.705 52.037 -0.137 0.000 0.794 159 A CB 0.982 19.823 19.000 -0.264 0.000 1.029 159 A HN -0.002 nan 8.150 nan 0.000 0.488 160 V N 0.682 120.515 119.914 -0.136 0.000 3.471 160 V HA 0.408 4.251 4.120 -0.461 0.000 0.258 160 V C 0.973 177.022 176.094 -0.075 0.000 1.192 160 V CA 1.548 63.812 62.300 -0.059 0.000 1.116 160 V CB -0.840 30.965 31.823 -0.030 0.000 0.792 160 V HN 1.207 nan 8.190 nan 0.000 0.459 161 A N -0.320 122.423 122.820 -0.129 0.000 2.608 161 A HA 0.633 4.676 4.320 -0.461 0.000 0.292 161 A C -0.491 177.022 177.584 -0.117 0.000 1.066 161 A CA 0.366 52.347 52.037 -0.093 0.000 0.676 161 A CB 1.729 20.686 19.000 -0.073 0.000 1.277 161 A HN 0.600 nan 8.150 nan 0.000 0.413 162 V N -2.435 117.449 119.914 -0.050 0.000 3.276 162 V HA 0.534 4.378 4.120 -0.461 0.000 0.319 162 V C -0.345 175.781 176.094 0.054 0.000 1.476 162 V CA 0.042 62.334 62.300 -0.013 0.000 1.097 162 V CB 0.520 32.353 31.823 0.017 0.000 0.988 162 V HN 0.559 nan 8.190 nan 0.000 0.473 163 E N 3.239 123.465 120.200 0.043 0.000 3.651 163 E HA 0.423 4.496 4.350 -0.461 0.000 0.220 163 E C -2.586 174.043 176.600 0.048 0.000 1.222 163 E CA -0.922 55.572 56.400 0.155 0.000 1.114 163 E CB 1.624 31.428 29.700 0.174 0.000 1.278 163 E HN 0.588 nan 8.360 nan 0.000 0.412 164 P HA 0.265 nan 4.420 nan 0.000 0.282 164 P C 0.156 177.359 177.300 -0.161 0.000 1.287 164 P CA -0.621 62.224 63.100 -0.425 0.000 0.792 164 P CB 1.224 32.483 31.700 -0.735 0.000 1.163 165 V N 1.218 121.069 119.914 -0.106 0.000 2.421 165 V HA 0.152 3.995 4.120 -0.461 0.000 0.271 165 V C 0.800 176.753 176.094 -0.236 0.000 1.031 165 V CA 0.201 62.416 62.300 -0.142 0.000 1.032 165 V CB -0.000 31.823 31.823 0.000 0.000 1.009 165 V HN 0.408 nan 8.190 nan 0.000 0.477 166 V N 2.405 122.072 119.914 -0.411 0.000 3.102 166 V HA 0.671 4.515 4.120 -0.461 0.000 0.312 166 V C -0.397 175.281 176.094 -0.695 0.000 1.135 166 V CA -0.686 61.411 62.300 -0.338 0.000 1.022 166 V CB 2.195 33.983 31.823 -0.059 0.000 1.056 166 V HN 0.451 nan 8.190 nan 0.000 0.436 167 F N -0.101 119.883 119.950 0.057 0.000 2.781 167 F HA 0.575 4.818 4.527 -0.473 0.000 0.322 167 F C 0.813 176.636 175.800 0.040 0.000 1.108 167 F CA -0.142 57.888 58.000 0.049 0.000 1.179 167 F CB 0.675 39.704 39.000 0.049 0.000 1.072 167 F HN 0.545 nan 8.300 nan 0.000 0.545 168 S N -0.500 115.283 115.700 0.138 0.000 2.651 168 S HA 0.420 4.613 4.470 -0.461 0.000 0.279 168 S C -0.688 173.943 174.600 0.052 0.000 1.148 168 S CA -0.989 57.269 58.200 0.096 0.000 0.837 168 S CB 2.261 65.520 63.200 0.099 0.000 1.138 168 S HN 0.124 nan 8.310 nan 0.000 0.478 169 R N 1.454 121.978 120.500 0.040 0.000 2.484 169 R HA 0.254 4.317 4.340 -0.461 0.000 0.293 169 R C -0.791 175.522 176.300 0.021 0.000 1.023 169 R CA 0.493 56.607 56.100 0.023 0.000 1.037 169 R CB 0.128 30.440 30.300 0.020 0.000 0.951 169 R HN 0.681 nan 8.270 nan 0.000 0.418 170 M N 3.678 123.283 119.600 0.008 0.000 2.395 170 M HA 0.209 4.412 4.480 -0.461 0.000 0.307 170 M C -0.859 175.435 176.300 -0.009 0.000 1.091 170 M CA -0.685 54.616 55.300 0.003 0.000 0.919 170 M CB 1.942 34.539 32.600 -0.006 0.000 1.662 170 M HN 0.683 nan 8.290 nan 0.000 0.440 171 E N 1.822 122.016 120.200 -0.011 0.000 2.398 171 E HA 0.165 4.238 4.350 -0.461 0.000 0.263 171 E C -1.227 175.359 176.600 -0.023 0.000 1.046 171 E CA 0.190 56.582 56.400 -0.014 0.000 0.908 171 E CB 0.974 30.667 29.700 -0.012 0.000 0.963 171 E HN 0.632 nan 8.360 nan 0.000 0.431 172 T N 4.790 119.333 114.554 -0.018 0.000 2.842 172 T HA 0.309 4.382 4.350 -0.461 0.000 0.308 172 T C -0.842 173.849 174.700 -0.015 0.000 1.041 172 T CA -0.682 61.406 62.100 -0.020 0.000 0.964 172 T CB 0.643 69.502 68.868 -0.015 0.000 0.972 172 T HN 0.339 nan 8.240 nan 0.000 0.460 173 K N 2.595 122.984 120.400 -0.018 0.000 2.208 173 K HA 0.622 4.665 4.320 -0.461 0.000 0.247 173 K C -0.935 175.661 176.600 -0.007 0.000 0.953 173 K CA -0.910 55.369 56.287 -0.013 0.000 0.837 173 K CB 2.310 34.800 32.500 -0.017 0.000 1.131 173 K HN 0.348 nan 8.250 nan 0.000 0.431 174 L N 4.363 125.587 121.223 0.001 0.000 2.305 174 L HA 0.529 4.593 4.340 -0.461 0.000 0.284 174 L C -0.781 176.101 176.870 0.020 0.000 1.013 174 L CA -0.699 54.146 54.840 0.009 0.000 0.819 174 L CB 0.831 42.896 42.059 0.010 0.000 1.227 174 L HN 0.607 nan 8.230 nan 0.000 0.417 175 I N 0.291 120.879 120.570 0.030 0.000 2.785 175 I HA 0.624 4.517 4.170 -0.461 0.000 0.302 175 I C -0.916 175.252 176.117 0.084 0.000 1.069 175 I CA -0.401 60.932 61.300 0.056 0.000 1.045 175 I CB 2.572 40.603 38.000 0.052 0.000 1.236 175 I HN 0.326 nan 8.210 nan 0.000 0.429 176 T N 3.965 118.590 114.554 0.119 0.000 2.963 176 T HA 0.372 4.445 4.350 -0.461 0.000 0.328 176 T C -1.556 173.269 174.700 0.208 0.000 1.048 176 T CA -0.128 62.044 62.100 0.121 0.000 1.033 176 T CB 0.225 69.135 68.868 0.071 0.000 1.010 176 T HN 0.683 nan 8.240 nan 0.000 0.469 177 W N 2.120 123.424 121.300 0.007 0.000 3.033 177 W HA 0.736 5.120 4.660 -0.461 0.000 0.336 177 W C -0.211 176.316 176.519 0.013 0.000 1.173 177 W CA -0.082 57.270 57.345 0.012 0.000 1.185 177 W CB 1.891 31.360 29.460 0.014 0.000 1.425 177 W HN 0.885 nan 8.180 nan 0.000 0.536 178 G N 0.488 108.918 108.800 -0.617 0.000 2.342 178 G HA2 0.428 4.112 3.960 -0.461 0.000 0.297 178 G HA3 0.428 4.112 3.960 -0.461 0.000 0.297 178 G C -0.062 174.403 174.900 -0.726 0.000 1.313 178 G CA -0.054 44.748 45.100 -0.496 0.000 0.830 178 G HN 1.037 nan 8.290 nan 0.000 0.506 179 A N -0.571 122.007 122.820 -0.403 0.000 1.978 179 A HA 0.018 4.061 4.320 -0.461 0.000 0.220 179 A C 1.620 179.042 177.584 -0.270 0.000 1.170 179 A CA 2.475 54.327 52.037 -0.308 0.000 0.636 179 A CB -0.347 18.559 19.000 -0.157 0.000 0.810 179 A HN 0.512 nan 8.150 nan 0.000 0.448 180 D N -1.452 118.806 120.400 -0.235 0.000 2.355 180 D HA 0.019 4.382 4.640 -0.461 0.000 0.218 180 D C 0.961 177.150 176.300 -0.185 0.000 1.004 180 D CA 1.217 55.115 54.000 -0.170 0.000 0.880 180 D CB 0.161 40.890 40.800 -0.119 0.000 0.911 180 D HN 0.419 nan 8.370 nan 0.000 0.528 181 T N -0.286 114.091 114.554 -0.296 0.000 2.958 181 T HA 0.258 4.331 4.350 -0.461 0.000 0.256 181 T C 0.856 175.378 174.700 -0.298 0.000 0.983 181 T CA -0.220 61.728 62.100 -0.253 0.000 0.924 181 T CB 0.885 69.621 68.868 -0.219 0.000 1.136 181 T HN 0.094 nan 8.240 nan 0.000 0.506 182 A N 1.589 124.097 122.820 -0.521 0.000 2.520 182 A HA 0.662 4.705 4.320 -0.461 0.000 0.235 182 A C 0.382 177.951 177.584 -0.026 0.000 1.065 182 A CA 0.207 52.052 52.037 -0.320 0.000 0.764 182 A CB -0.168 18.586 19.000 -0.410 0.000 1.002 182 A HN 0.647 nan 8.150 nan 0.000 0.502 183 A N 0.956 123.853 122.820 0.129 0.000 2.605 183 A HA 0.523 4.566 4.320 -0.461 0.000 0.294 183 A C -0.331 177.324 177.584 0.119 0.000 1.062 183 A CA -0.437 51.657 52.037 0.096 0.000 0.682 183 A CB 0.169 19.208 19.000 0.066 0.000 1.278 183 A HN 1.266 nan 8.150 nan 0.000 0.410 184 C N 0.926 120.276 119.300 0.083 0.000 2.465 184 C HA 0.454 4.637 4.460 -0.461 0.000 0.402 184 C C 1.785 176.818 174.990 0.072 0.000 1.448 184 C CA 2.041 61.102 59.018 0.072 0.000 1.589 184 C CB -0.651 27.119 27.740 0.050 0.000 2.535 184 C HN 2.325 nan 8.230 nan 0.000 0.600 185 G N 2.805 111.646 108.800 0.068 0.000 2.253 185 G HA2 -0.130 3.553 3.960 -0.461 0.000 0.209 185 G HA3 -0.130 3.553 3.960 -0.461 0.000 0.209 185 G C -0.402 174.539 174.900 0.069 0.000 0.997 185 G CA -0.063 45.073 45.100 0.059 0.000 0.640 185 G HN 0.665 nan 8.290 nan 0.000 0.496 186 D N 0.499 120.962 120.400 0.104 0.000 2.264 186 D HA 0.660 5.024 4.640 -0.461 0.000 0.249 186 D C 0.375 176.707 176.300 0.053 0.000 1.070 186 D CA 0.254 54.317 54.000 0.105 0.000 0.912 186 D CB 1.505 42.457 40.800 0.253 0.000 1.193 186 D HN 0.317 nan 8.370 nan 0.000 0.427 187 I N 2.568 123.131 120.570 -0.011 0.000 2.500 187 I HA 0.215 4.108 4.170 -0.461 0.000 0.286 187 I C -0.777 175.294 176.117 -0.077 0.000 1.063 187 I CA -0.700 60.588 61.300 -0.019 0.000 1.062 187 I CB 1.667 39.660 38.000 -0.012 0.000 1.223 187 I HN 0.022 nan 8.210 nan 0.000 0.435 188 I N 5.963 126.500 120.570 -0.055 0.000 2.339 188 I HA 0.262 4.155 4.170 -0.461 0.000 0.290 188 I C 0.229 176.369 176.117 0.037 0.000 0.994 188 I CA -0.616 60.627 61.300 -0.094 0.000 1.191 188 I CB 0.961 38.884 38.000 -0.128 0.000 1.343 188 I HN 0.595 nan 8.210 nan 0.000 0.458 189 N N 5.744 124.403 118.700 -0.070 0.000 2.698 189 N HA -0.232 4.231 4.740 -0.461 0.000 0.258 189 N C 1.186 176.697 175.510 0.002 0.000 0.978 189 N CA 1.294 54.277 53.050 -0.111 0.000 0.777 189 N CB -0.883 37.385 38.487 -0.364 0.000 0.907 189 N HN 1.126 nan 8.380 nan 0.000 0.543 190 G N -2.175 106.641 108.800 0.027 0.000 2.258 190 G HA2 -0.298 3.386 3.960 -0.461 0.000 0.233 190 G HA3 -0.298 3.386 3.960 -0.461 0.000 0.233 190 G C -0.068 174.872 174.900 0.066 0.000 1.006 190 G CA 0.281 45.410 45.100 0.049 0.000 0.620 190 G HN 0.408 nan 8.290 nan 0.000 0.511 191 L N 2.882 124.167 121.223 0.104 0.000 2.307 191 L HA 0.505 4.568 4.340 -0.461 0.000 0.284 191 L C -1.981 174.907 176.870 0.030 0.000 1.023 191 L CA -2.305 52.562 54.840 0.045 0.000 0.810 191 L CB 2.092 44.142 42.059 -0.016 0.000 1.231 191 L HN -0.016 nan 8.230 nan 0.000 0.423 192 P HA 0.094 nan 4.420 nan 0.000 0.278 192 P C -0.461 176.864 177.300 0.042 0.000 1.238 192 P CA -0.311 62.805 63.100 0.028 0.000 0.794 192 P CB 1.593 33.304 31.700 0.020 0.000 0.955 193 V N 3.194 123.159 119.914 0.085 0.000 2.521 193 V HA 0.015 3.858 4.120 -0.461 0.000 0.286 193 V C 1.451 177.593 176.094 0.080 0.000 1.034 193 V CA 0.966 63.340 62.300 0.124 0.000 1.045 193 V CB 0.289 32.250 31.823 0.230 0.000 0.974 193 V HN 0.663 nan 8.190 nan 0.000 0.480 194 S N 2.892 118.623 115.700 0.052 0.000 2.748 194 S HA 0.563 4.757 4.470 -0.461 0.000 0.241 194 S C 0.486 175.120 174.600 0.057 0.000 1.064 194 S CA 0.550 58.767 58.200 0.028 0.000 0.892 194 S CB 0.718 63.901 63.200 -0.028 0.000 0.810 194 S HN 0.914 nan 8.310 nan 0.000 0.555 195 A N 0.981 123.850 122.820 0.082 0.000 2.564 195 A HA 0.842 4.885 4.320 -0.461 0.000 0.288 195 A C -1.065 176.732 177.584 0.354 0.000 1.164 195 A CA -0.691 51.465 52.037 0.198 0.000 0.712 195 A CB 1.403 20.544 19.000 0.235 0.000 1.303 195 A HN 0.219 nan 8.150 nan 0.000 0.418 196 R N 0.548 121.280 120.500 0.386 0.000 2.621 196 R HA 0.640 4.703 4.340 -0.461 0.000 0.284 196 R C -1.426 174.874 176.300 -0.001 0.000 0.998 196 R CA -0.551 55.708 56.100 0.264 0.000 0.895 196 R CB 1.598 31.942 30.300 0.074 0.000 1.195 196 R HN 0.770 nan 8.270 nan 0.000 0.450 197 R N 3.358 123.605 120.500 -0.421 0.000 2.575 197 R HA 0.305 4.369 4.340 -0.461 0.000 0.292 197 R C -0.223 175.782 176.300 -0.491 0.000 1.246 197 R CA 0.617 56.243 56.100 -0.790 0.000 0.973 197 R CB 1.283 30.421 30.300 -1.937 0.000 1.187 197 R HN 0.984 nan 8.270 nan 0.000 0.478 198 G N 2.954 111.581 108.800 -0.289 0.000 2.550 198 G HA2 -0.331 3.352 3.960 -0.461 0.000 0.277 198 G HA3 -0.331 3.352 3.960 -0.461 0.000 0.277 198 G C 0.241 175.060 174.900 -0.136 0.000 1.190 198 G CA -0.044 44.942 45.100 -0.190 0.000 0.971 198 G HN 0.543 nan 8.290 nan 0.000 0.559 199 Q N 1.789 121.530 119.800 -0.099 0.000 2.415 199 Q HA 0.190 4.253 4.340 -0.461 0.000 0.206 199 Q C 0.950 176.936 176.000 -0.022 0.000 0.946 199 Q CA 0.754 56.522 55.803 -0.060 0.000 0.951 199 Q CB 0.181 28.896 28.738 -0.039 0.000 1.026 199 Q HN 0.709 nan 8.270 nan 0.000 0.510 200 E N 0.228 120.415 120.200 -0.021 0.000 2.222 200 E HA 0.396 4.470 4.350 -0.461 0.000 0.272 200 E C -0.399 176.334 176.600 0.223 0.000 0.982 200 E CA -0.596 55.870 56.400 0.110 0.000 0.842 200 E CB 1.593 31.403 29.700 0.184 0.000 1.144 200 E HN -0.047 nan 8.360 nan 0.000 0.397 201 I N 2.475 123.219 120.570 0.289 0.000 2.545 201 I HA 0.317 4.210 4.170 -0.461 0.000 0.292 201 I C -0.347 175.917 176.117 0.246 0.000 1.040 201 I CA -0.638 60.838 61.300 0.294 0.000 1.068 201 I CB 1.420 39.544 38.000 0.206 0.000 1.251 201 I HN 0.415 nan 8.210 nan 0.000 0.424 202 L N 5.597 126.901 121.223 0.136 0.000 2.309 202 L HA 0.431 4.495 4.340 -0.461 0.000 0.282 202 L C 0.813 177.652 176.870 -0.052 0.000 1.036 202 L CA -0.364 54.396 54.840 -0.132 0.000 0.806 202 L CB 2.057 43.848 42.059 -0.447 0.000 1.220 202 L HN 0.547 nan 8.230 nan 0.000 0.429 203 L N 2.102 123.269 121.223 -0.094 0.000 2.347 203 L HA 0.236 4.299 4.340 -0.461 0.000 0.196 203 L C 1.518 178.334 176.870 -0.090 0.000 1.072 203 L CA 0.329 55.127 54.840 -0.071 0.000 0.817 203 L CB -0.287 41.694 42.059 -0.130 0.000 1.029 203 L HN 0.714 nan 8.230 nan 0.000 0.478 204 G N 0.288 109.010 108.800 -0.129 0.000 2.529 204 G HA2 0.164 3.848 3.960 -0.461 0.000 0.277 204 G HA3 0.164 3.848 3.960 -0.461 0.000 0.277 204 G C -2.442 172.398 174.900 -0.100 0.000 1.383 204 G CA -0.625 44.412 45.100 -0.106 0.000 1.050 204 G HN 0.004 nan 8.290 nan 0.000 0.526 205 P HA 0.268 nan 4.420 nan 0.000 0.268 205 P C 0.020 177.255 177.300 -0.110 0.000 1.204 205 P CA 0.386 63.441 63.100 -0.075 0.000 0.768 205 P CB 1.271 32.937 31.700 -0.058 0.000 0.842 206 A N 2.609 125.372 122.820 -0.096 0.000 2.345 206 A HA 0.056 4.100 4.320 -0.461 0.000 0.225 206 A C 0.383 177.918 177.584 -0.083 0.000 1.243 206 A CA -0.015 51.948 52.037 -0.124 0.000 0.875 206 A CB -0.514 18.434 19.000 -0.088 0.000 0.929 206 A HN 0.450 nan 8.150 nan 0.000 0.502 207 D N 0.704 121.068 120.400 -0.060 0.000 2.531 207 D HA 0.253 4.616 4.640 -0.461 0.000 0.239 207 D C 1.227 177.505 176.300 -0.037 0.000 1.144 207 D CA 1.742 55.721 54.000 -0.036 0.000 0.869 207 D CB 0.532 41.314 40.800 -0.030 0.000 1.160 207 D HN 0.516 nan 8.370 nan 0.000 0.484 208 G N 2.966 111.757 108.800 -0.014 0.000 2.153 208 G HA2 -0.280 3.403 3.960 -0.461 0.000 0.252 208 G HA3 -0.280 3.403 3.960 -0.461 0.000 0.252 208 G C 0.974 175.877 174.900 0.005 0.000 0.994 208 G CA 0.097 45.196 45.100 -0.003 0.000 0.698 208 G HN 0.437 nan 8.290 nan 0.000 0.521 209 M N -0.447 119.151 119.600 -0.002 0.000 2.514 209 M HA 0.188 4.391 4.480 -0.461 0.000 0.258 209 M C 2.576 178.987 176.300 0.184 0.000 1.159 209 M CA 0.783 56.098 55.300 0.025 0.000 1.116 209 M CB -0.481 31.999 32.600 -0.199 0.000 1.333 209 M HN 0.141 nan 8.290 nan 0.000 0.487 210 V N 0.130 120.122 119.914 0.131 0.000 2.392 210 V HA -0.247 3.596 4.120 -0.461 0.000 0.249 210 V C 2.532 178.698 176.094 0.119 0.000 1.059 210 V CA 2.133 64.516 62.300 0.139 0.000 1.051 210 V CB -1.140 30.733 31.823 0.082 0.000 0.658 210 V HN 0.532 nan 8.190 nan 0.000 0.455 211 S N 0.449 116.206 115.700 0.094 0.000 2.465 211 S HA -0.191 4.002 4.470 -0.461 0.000 0.241 211 S C 1.735 176.389 174.600 0.090 0.000 1.000 211 S CA 1.913 60.157 58.200 0.073 0.000 0.964 211 S CB -0.328 62.904 63.200 0.054 0.000 0.763 211 S HN 0.731 nan 8.310 nan 0.000 0.512 212 K N -0.114 120.379 120.400 0.156 0.000 2.399 212 K HA 0.558 4.602 4.320 -0.461 0.000 0.204 212 K C 1.174 177.842 176.600 0.114 0.000 1.023 212 K CA 0.551 56.941 56.287 0.172 0.000 1.127 212 K CB -0.943 31.721 32.500 0.272 0.000 0.856 212 K HN 1.031 nan 8.250 nan 0.000 0.514 213 G N -0.655 108.189 108.800 0.073 0.000 2.176 213 G HA2 -0.176 3.507 3.960 -0.461 0.000 0.232 213 G HA3 -0.176 3.507 3.960 -0.461 0.000 0.232 213 G C 0.038 174.863 174.900 -0.125 0.000 0.986 213 G CA -0.145 44.919 45.100 -0.059 0.000 0.643 213 G HN 0.469 nan 8.290 nan 0.000 0.522 214 W N 0.827 122.124 121.300 -0.005 0.000 2.202 214 W HA 0.700 5.082 4.660 -0.462 0.000 0.332 214 W C 0.999 177.515 176.519 -0.006 0.000 1.263 214 W CA -0.495 56.846 57.345 -0.006 0.000 1.223 214 W CB 0.582 30.040 29.460 -0.003 0.000 1.128 214 W HN 0.164 nan 8.180 nan 0.000 0.573 215 R N 3.576 124.197 120.500 0.202 0.000 2.343 215 R HA 0.404 4.467 4.340 -0.461 0.000 0.320 215 R C -0.710 175.672 176.300 0.135 0.000 0.956 215 R CA -0.705 55.465 56.100 0.117 0.000 0.836 215 R CB 0.485 30.813 30.300 0.047 0.000 1.151 215 R HN 0.565 nan 8.270 nan 0.000 0.450 216 L N 6.078 127.363 121.223 0.103 0.000 2.513 216 L HA 0.088 4.152 4.340 -0.461 0.000 0.272 216 L C 0.452 177.361 176.870 0.065 0.000 1.187 216 L CA 0.157 55.045 54.840 0.081 0.000 0.895 216 L CB 0.208 42.300 42.059 0.055 0.000 1.147 216 L HN 0.525 nan 8.230 nan 0.000 0.483 217 L N 0.000 121.263 121.223 0.067 0.000 2.949 217 L HA 0.000 4.063 4.340 -0.461 0.000 0.249 217 L CA 0.000 54.872 54.840 0.053 0.000 0.813 217 L CB 0.000 42.096 42.059 0.061 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502