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_F 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 0.000 174.652 174.600 0.087 0.000 1.055 2 S CA 0.000 58.250 58.200 0.083 0.000 1.107 2 S CB 0.000 63.244 63.200 0.073 0.000 0.593 3 H N 1.647 120.734 119.070 0.028 0.000 2.457 3 H HA 0.300 4.855 4.556 -0.001 0.000 0.294 3 H C 1.021 176.355 175.328 0.010 0.000 1.064 3 H CA 1.629 57.687 56.048 0.017 0.000 1.330 3 H CB 0.067 29.839 29.762 0.016 0.000 1.395 3 H HN 0.248 nan 8.280 nan 0.000 0.541 95 A N 2.005 124.772 122.820 -0.088 0.000 2.511 95 A HA -0.195 4.125 4.320 -0.001 0.000 0.297 95 A C 0.342 177.914 177.584 -0.021 0.000 1.476 95 A CA 1.145 53.132 52.037 -0.084 0.000 0.757 95 A CB -1.889 17.055 19.000 -0.093 0.000 1.072 95 A HN 0.574 nan 8.150 nan 0.000 0.413 96 S N -0.951 114.747 115.700 -0.004 0.000 2.549 96 S HA 0.747 5.217 4.470 -0.001 0.000 0.297 96 S C 0.869 175.467 174.600 -0.003 0.000 1.115 96 S CA -0.462 57.744 58.200 0.009 0.000 1.059 96 S CB 1.610 64.829 63.200 0.033 0.000 1.046 96 S HN 0.567 nan 8.310 nan 0.000 0.506 97 L N 0.753 121.970 121.223 -0.010 0.000 2.376 97 L HA 0.212 4.551 4.340 -0.001 0.000 0.219 97 L C 0.047 176.910 176.870 -0.012 0.000 1.133 97 L CA 0.662 55.495 54.840 -0.012 0.000 0.816 97 L CB -0.466 41.583 42.059 -0.018 0.000 0.933 97 L HN 0.520 nan 8.230 nan 0.000 0.449 98 L N 0.550 121.765 121.223 -0.014 0.000 2.322 98 L HA 0.353 4.692 4.340 -0.001 0.000 0.281 98 L C 0.717 177.578 176.870 -0.014 0.000 1.014 98 L CA -0.383 54.446 54.840 -0.020 0.000 0.815 98 L CB 1.386 43.425 42.059 -0.034 0.000 1.247 98 L HN -0.171 nan 8.230 nan 0.000 0.421 99 K N 3.908 124.300 120.400 -0.013 0.000 2.480 99 K HA 0.502 4.821 4.320 -0.001 0.000 0.241 99 K C -0.544 176.042 176.600 -0.024 0.000 1.261 99 K CA -0.040 56.243 56.287 -0.007 0.000 1.193 99 K CB -0.420 32.080 32.500 0.001 0.000 1.598 99 K HN 0.374 nan 8.250 nan 0.000 0.278 100 V N 1.666 121.556 119.914 -0.040 0.000 2.735 100 V HA 0.439 4.558 4.120 -0.001 0.000 0.310 100 V C -2.557 173.478 176.094 -0.099 0.000 1.061 100 V CA -2.440 59.809 62.300 -0.086 0.000 0.913 100 V CB 2.093 33.849 31.823 -0.111 0.000 1.005 100 V HN 0.464 nan 8.190 nan 0.000 0.428 101 P HA 0.050 nan 4.420 nan 0.000 0.266 101 P C 0.174 177.362 177.300 -0.187 0.000 1.195 101 P CA 0.077 63.078 63.100 -0.165 0.000 0.768 101 P CB 0.382 31.884 31.700 -0.329 0.000 0.838 102 Y N 4.684 124.940 120.300 -0.073 0.000 2.069 102 Y HA -0.318 4.232 4.550 -0.001 0.000 0.278 102 Y C 1.999 177.885 175.900 -0.023 0.000 1.175 102 Y CA 2.017 60.110 58.100 -0.011 0.000 1.134 102 Y CB -1.279 37.231 38.460 0.083 0.000 0.965 102 Y HN 0.423 nan 8.280 nan 0.000 0.498 103 F N -0.943 118.886 119.950 -0.202 0.000 2.154 103 F HA -0.170 4.357 4.527 -0.001 0.000 0.301 103 F C 1.878 177.530 175.800 -0.246 0.000 1.087 103 F CA 1.557 59.387 58.000 -0.284 0.000 1.274 103 F CB -1.608 37.344 39.000 -0.081 0.000 1.009 103 F HN -0.109 nan 8.300 nan 0.000 0.485 104 V N 1.437 120.789 119.914 -0.935 0.000 2.453 104 V HA -0.190 3.930 4.120 -0.001 0.000 0.247 104 V C 2.580 178.463 176.094 -0.351 0.000 1.048 104 V CA 1.971 63.901 62.300 -0.616 0.000 1.049 104 V CB -0.792 30.614 31.823 -0.695 0.000 0.672 104 V HN 0.345 nan 8.190 nan 0.000 0.457 105 R N -0.120 120.173 120.500 -0.345 0.000 2.092 105 R HA -0.091 4.249 4.340 -0.001 0.000 0.231 105 R C 2.254 178.401 176.300 -0.256 0.000 1.119 105 R CA 1.298 57.252 56.100 -0.242 0.000 0.970 105 R CB -0.663 29.535 30.300 -0.170 0.000 0.864 105 R HN 0.411 nan 8.270 nan 0.000 0.440 106 V N 1.544 121.242 119.914 -0.361 0.000 2.307 106 V HA -0.287 3.832 4.120 -0.001 0.000 0.245 106 V C 3.068 179.013 176.094 -0.249 0.000 1.045 106 V CA 2.437 64.544 62.300 -0.321 0.000 1.024 106 V CB -1.007 30.580 31.823 -0.394 0.000 0.651 106 V HN 0.511 nan 8.190 nan 0.000 0.449 107 Q N 0.317 119.997 119.800 -0.199 0.000 2.045 107 Q HA -0.237 4.103 4.340 -0.001 0.000 0.206 107 Q C 2.368 178.283 176.000 -0.141 0.000 0.991 107 Q CA 2.559 58.281 55.803 -0.135 0.000 0.851 107 Q CB -1.774 26.923 28.738 -0.069 0.000 0.911 107 Q HN 0.681 nan 8.270 nan 0.000 0.418 108 G N 0.082 108.794 108.800 -0.145 0.000 2.421 108 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.216 108 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.216 108 G C 1.659 176.479 174.900 -0.133 0.000 1.171 108 G CA 1.173 46.200 45.100 -0.122 0.000 0.775 108 G HN 0.512 nan 8.290 nan 0.000 0.543 109 L N 0.489 121.614 121.223 -0.165 0.000 2.017 109 L HA 0.073 4.413 4.340 -0.001 0.000 0.208 109 L C 2.751 179.487 176.870 -0.223 0.000 1.073 109 L CA 1.403 56.138 54.840 -0.175 0.000 0.745 109 L CB -0.461 41.484 42.059 -0.189 0.000 0.894 109 L HN 0.206 nan 8.230 nan 0.000 0.432 110 L N -0.963 120.075 121.223 -0.307 0.000 2.201 110 L HA -0.188 4.152 4.340 -0.001 0.000 0.212 110 L C 3.022 179.763 176.870 -0.215 0.000 1.105 110 L CA 1.153 55.737 54.840 -0.428 0.000 0.775 110 L CB -0.814 40.876 42.059 -0.615 0.000 0.913 110 L HN 0.313 nan 8.230 nan 0.000 0.440 111 R N 0.634 121.052 120.500 -0.136 0.000 2.120 111 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 111 R C 1.830 178.107 176.300 -0.038 0.000 1.123 111 R CA 1.732 57.795 56.100 -0.061 0.000 0.975 111 R CB -1.387 28.882 30.300 -0.051 0.000 0.866 111 R HN 0.372 nan 8.270 nan 0.000 0.446 112 I N -0.266 120.269 120.570 -0.059 0.000 2.286 112 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 112 I C 2.475 178.589 176.117 -0.004 0.000 1.104 112 I CA 1.052 62.332 61.300 -0.033 0.000 1.397 112 I CB -0.254 37.718 38.000 -0.048 0.000 1.072 112 I HN 0.348 nan 8.210 nan 0.000 0.417 113 C N 0.903 120.193 119.300 -0.017 0.000 2.425 113 C HA -0.131 4.329 4.460 -0.001 0.000 0.277 113 C C 3.166 178.245 174.990 0.148 0.000 1.280 113 C CA 0.855 59.914 59.018 0.067 0.000 1.744 113 C CB -1.267 26.509 27.740 0.060 0.000 1.989 113 C HN 0.589 nan 8.230 nan 0.000 0.491 114 A N 0.509 123.406 122.820 0.129 0.000 2.024 114 A HA -0.118 4.202 4.320 -0.001 0.000 0.220 114 A C 2.026 179.679 177.584 0.116 0.000 1.164 114 A CA 1.392 53.527 52.037 0.164 0.000 0.643 114 A CB -0.600 18.478 19.000 0.129 0.000 0.806 114 A HN 0.671 nan 8.150 nan 0.000 0.451 115 L N -1.486 119.785 121.223 0.079 0.000 2.265 115 L HA -0.119 4.221 4.340 -0.001 0.000 0.215 115 L C 2.395 179.311 176.870 0.077 0.000 1.117 115 L CA 0.920 55.797 54.840 0.062 0.000 0.782 115 L CB -0.272 41.810 42.059 0.038 0.000 0.914 115 L HN 0.432 nan 8.230 nan 0.000 0.441 116 A N -0.901 121.980 122.820 0.102 0.000 2.430 116 A HA 0.078 4.398 4.320 -0.001 0.000 0.243 116 A C 2.115 179.812 177.584 0.188 0.000 1.254 116 A CA -0.288 51.821 52.037 0.119 0.000 0.914 116 A CB -0.230 18.828 19.000 0.096 0.000 0.998 116 A HN 0.217 nan 8.150 nan 0.000 0.515 117 R N 0.157 120.766 120.500 0.182 0.000 2.103 117 R HA -0.200 4.140 4.340 -0.001 0.000 0.242 117 R C 1.628 178.024 176.300 0.161 0.000 1.142 117 R CA 2.163 58.378 56.100 0.192 0.000 0.960 117 R CB -0.093 30.285 30.300 0.130 0.000 0.858 117 R HN 0.364 nan 8.270 nan 0.000 0.439 118 K N 0.629 121.099 120.400 0.117 0.000 2.537 118 K HA 0.239 4.558 4.320 -0.001 0.000 0.206 118 K C 0.399 177.066 176.600 0.112 0.000 1.041 118 K CA 0.261 56.584 56.287 0.059 0.000 1.090 118 K CB -0.398 32.105 32.500 0.004 0.000 0.833 118 K HN 0.473 nan 8.250 nan 0.000 0.493 119 I N -2.897 117.778 120.570 0.174 0.000 2.664 119 I HA 0.776 4.945 4.170 -0.001 0.000 0.308 119 I C 0.498 176.717 176.117 0.171 0.000 0.984 119 I CA -1.331 60.048 61.300 0.133 0.000 1.213 119 I CB 1.770 39.828 38.000 0.097 0.000 1.379 119 I HN 0.047 nan 8.210 nan 0.000 0.501 120 A N 3.559 126.453 122.820 0.123 0.000 2.520 120 A HA 0.437 4.756 4.320 -0.001 0.000 0.245 120 A C 1.325 178.978 177.584 0.115 0.000 1.072 120 A CA 0.464 52.578 52.037 0.128 0.000 0.761 120 A CB -0.768 18.287 19.000 0.092 0.000 1.004 120 A HN 1.887 nan 8.150 nan 0.000 0.499 121 G N 1.642 110.521 108.800 0.131 0.000 2.168 121 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.263 121 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.263 121 G C 1.381 176.234 174.900 -0.077 0.000 0.977 121 G CA 1.066 46.214 45.100 0.081 0.000 0.659 121 G HN 1.929 nan 8.290 nan 0.000 0.533 122 G N 0.927 109.659 108.800 -0.112 0.000 2.503 122 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.221 122 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.221 122 G C 1.464 176.168 174.900 -0.326 0.000 1.131 122 G CA 2.005 47.015 45.100 -0.150 0.000 0.756 122 G HN 1.035 nan 8.290 nan 0.000 0.572 123 H N -1.115 117.333 119.070 -1.036 0.000 2.423 123 H HA -0.035 4.521 4.556 -0.001 0.000 0.297 123 H C 2.091 177.246 175.328 -0.289 0.000 1.075 123 H CA 1.222 56.930 56.048 -0.567 0.000 1.342 123 H CB -1.018 28.410 29.762 -0.557 0.000 1.395 123 H HN 0.549 nan 8.280 nan 0.000 0.530 124 Y N 1.544 121.462 120.300 -0.636 0.000 2.220 124 Y HA -0.157 4.392 4.550 -0.001 0.000 0.291 124 Y C 3.127 178.861 175.900 -0.278 0.000 1.129 124 Y CA 1.188 59.001 58.100 -0.479 0.000 1.161 124 Y CB 0.065 38.242 38.460 -0.471 0.000 0.997 124 Y HN 0.181 nan 8.280 nan 0.000 0.522 125 V N -1.195 118.696 119.914 -0.039 0.000 2.407 125 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 125 V C 1.688 177.768 176.094 -0.024 0.000 1.055 125 V CA 1.814 64.097 62.300 -0.029 0.000 1.049 125 V CB -0.856 30.964 31.823 -0.006 0.000 0.662 125 V HN 0.412 nan 8.190 nan 0.000 0.455 126 Q N -0.312 119.493 119.800 0.008 0.000 2.124 126 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 126 Q C 2.299 178.319 176.000 0.034 0.000 0.977 126 Q CA 2.087 57.940 55.803 0.084 0.000 0.850 126 Q CB -0.298 28.572 28.738 0.220 0.000 0.901 126 Q HN 0.761 nan 8.270 nan 0.000 0.429 127 M N 0.466 120.003 119.600 -0.105 0.000 2.080 127 M HA -0.201 4.279 4.480 -0.001 0.000 0.260 127 M C 2.124 178.219 176.300 -0.342 0.000 1.068 127 M CA 1.828 56.849 55.300 -0.465 0.000 1.109 127 M CB -0.146 32.021 32.600 -0.721 0.000 1.342 127 M HN 0.230 nan 8.290 nan 0.000 0.405 128 A N 0.763 123.461 122.820 -0.204 0.000 1.877 128 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 128 A C 1.981 179.516 177.584 -0.082 0.000 1.186 128 A CA 1.883 53.837 52.037 -0.138 0.000 0.620 128 A CB -1.073 17.865 19.000 -0.104 0.000 0.822 128 A HN 0.634 nan 8.150 nan 0.000 0.443 129 I N -0.295 120.243 120.570 -0.054 0.000 2.208 129 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 129 I C 2.320 178.419 176.117 -0.030 0.000 1.097 129 I CA 1.451 62.728 61.300 -0.038 0.000 1.363 129 I CB -0.323 37.662 38.000 -0.025 0.000 1.051 129 I HN 0.324 nan 8.210 nan 0.000 0.413 130 I N 0.478 121.058 120.570 0.017 0.000 2.252 130 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 130 I C 2.469 178.626 176.117 0.066 0.000 1.102 130 I CA 1.400 62.745 61.300 0.074 0.000 1.385 130 I CB -0.350 37.813 38.000 0.271 0.000 1.064 130 I HN 0.174 nan 8.210 nan 0.000 0.414 131 K N 0.715 121.157 120.400 0.069 0.000 2.057 131 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 131 K C 2.137 178.720 176.600 -0.028 0.000 1.049 131 K CA 1.190 57.508 56.287 0.052 0.000 0.931 131 K CB -0.149 32.358 32.500 0.012 0.000 0.714 131 K HN 0.260 nan 8.250 nan 0.000 0.440 132 L N 0.177 121.373 121.223 -0.046 0.000 2.012 132 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 132 L C 2.526 179.344 176.870 -0.086 0.000 1.073 132 L CA 1.572 56.376 54.840 -0.060 0.000 0.748 132 L CB -0.832 41.193 42.059 -0.056 0.000 0.891 132 L HN 0.379 nan 8.230 nan 0.000 0.431 133 G N -0.844 107.896 108.800 -0.099 0.000 2.469 133 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.219 133 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.219 133 G C 1.703 176.473 174.900 -0.218 0.000 1.150 133 G CA 0.880 45.899 45.100 -0.135 0.000 0.763 133 G HN 0.518 nan 8.290 nan 0.000 0.561 134 A N 0.500 123.142 122.820 -0.297 0.000 1.902 134 A HA 0.017 4.336 4.320 -0.001 0.000 0.217 134 A C 2.341 179.763 177.584 -0.271 0.000 1.181 134 A CA 1.700 53.416 52.037 -0.534 0.000 0.623 134 A CB -0.493 18.241 19.000 -0.444 0.000 0.818 134 A HN 0.488 nan 8.150 nan 0.000 0.443 135 L N 0.603 121.743 121.223 -0.139 0.000 2.187 135 L HA -0.131 4.209 4.340 -0.001 0.000 0.213 135 L C 2.403 179.233 176.870 -0.067 0.000 1.100 135 L CA 2.711 57.508 54.840 -0.072 0.000 0.765 135 L CB -0.650 41.379 42.059 -0.051 0.000 0.904 135 L HN 0.578 nan 8.230 nan 0.000 0.437 136 T N -4.312 110.189 114.554 -0.088 0.000 3.086 136 T HA 0.382 4.732 4.350 -0.001 0.000 0.250 136 T C 1.228 175.895 174.700 -0.054 0.000 1.074 136 T CA 0.241 62.303 62.100 -0.063 0.000 0.988 136 T CB -0.003 68.828 68.868 -0.062 0.000 0.988 136 T HN 0.634 nan 8.240 nan 0.000 0.530 137 G N 0.713 109.459 108.800 -0.089 0.000 2.164 137 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.212 137 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.212 137 G C -0.070 174.827 174.900 -0.004 0.000 1.031 137 G CA -0.145 44.937 45.100 -0.030 0.000 0.730 137 G HN 0.692 nan 8.290 nan 0.000 0.501 138 T N 0.625 115.096 114.554 -0.139 0.000 2.892 138 T HA 0.563 4.913 4.350 -0.001 0.000 0.311 138 T C -0.730 173.877 174.700 -0.156 0.000 1.033 138 T CA -0.312 61.784 62.100 -0.006 0.000 0.991 138 T CB 0.857 69.706 68.868 -0.032 0.000 0.981 138 T HN 0.270 nan 8.240 nan 0.000 0.457 139 Y N 1.597 122.003 120.300 0.176 0.000 2.420 139 Y HA 0.607 5.157 4.550 -0.001 0.000 0.334 139 Y C 0.440 176.398 175.900 0.097 0.000 1.094 139 Y CA -1.069 57.053 58.100 0.036 0.000 1.126 139 Y CB 1.482 39.868 38.460 -0.123 0.000 1.217 139 Y HN 0.467 nan 8.280 nan 0.000 0.462 140 V N 0.447 120.426 119.914 0.109 0.000 2.513 140 V HA 0.601 4.720 4.120 -0.001 0.000 0.299 140 V C -1.649 174.491 176.094 0.076 0.000 1.035 140 V CA -1.050 61.341 62.300 0.152 0.000 0.889 140 V CB 1.160 33.017 31.823 0.057 0.000 0.988 140 V HN 0.600 nan 8.190 nan 0.000 0.440 141 Y N 3.307 123.739 120.300 0.219 0.000 2.335 141 Y HA 0.446 4.995 4.550 -0.001 0.000 0.338 141 Y C 1.516 177.530 175.900 0.190 0.000 0.977 141 Y CA -0.588 57.637 58.100 0.210 0.000 1.114 141 Y CB 1.612 40.190 38.460 0.197 0.000 1.182 141 Y HN 0.787 nan 8.280 nan 0.000 0.463 142 N N 1.918 120.836 118.700 0.364 0.000 2.094 142 N HA -0.262 4.478 4.740 -0.001 0.000 0.191 142 N C 1.770 177.433 175.510 0.255 0.000 1.023 142 N CA 1.853 55.070 53.050 0.278 0.000 0.857 142 N CB -0.051 38.554 38.487 0.197 0.000 1.013 142 N HN 0.937 nan 8.380 nan 0.000 0.426 143 H N 0.039 119.219 119.070 0.184 0.000 2.521 143 H HA -0.016 4.540 4.556 -0.001 0.000 0.286 143 H C 1.893 177.298 175.328 0.129 0.000 1.034 143 H CA 0.604 56.728 56.048 0.127 0.000 1.278 143 H CB -0.337 29.480 29.762 0.092 0.000 1.386 143 H HN 0.313 nan 8.280 nan 0.000 0.567 144 L N 0.908 121.961 121.223 -0.283 0.000 2.425 144 L HA 0.092 4.431 4.340 -0.001 0.000 0.215 144 L C 0.528 177.417 176.870 0.031 0.000 1.065 144 L CA 1.094 55.820 54.840 -0.189 0.000 0.842 144 L CB 0.485 42.401 42.059 -0.237 0.000 1.033 144 L HN 0.331 nan 8.230 nan 0.000 0.474 145 T N -2.612 112.029 114.554 0.145 0.000 3.298 145 T HA 0.362 4.712 4.350 -0.001 0.000 0.318 145 T C -2.759 172.200 174.700 0.433 0.000 1.165 145 T CA -1.677 60.578 62.100 0.259 0.000 1.557 145 T CB 0.772 69.765 68.868 0.208 0.000 0.898 145 T HN -0.276 nan 8.240 nan 0.000 0.585 146 P HA 0.032 nan 4.420 nan 0.000 0.259 146 P C 1.417 178.680 177.300 -0.060 0.000 1.163 146 P CA -0.136 63.039 63.100 0.124 0.000 0.760 146 P CB 0.514 32.253 31.700 0.065 0.000 0.762 147 L N 3.856 124.913 121.223 -0.277 0.000 2.127 147 L HA -0.211 4.128 4.340 -0.001 0.000 0.211 147 L C 2.520 178.964 176.870 -0.710 0.000 1.089 147 L CA 1.601 55.897 54.840 -0.907 0.000 0.757 147 L CB -0.847 40.849 42.059 -0.606 0.000 0.899 147 L HN 0.533 nan 8.230 nan 0.000 0.434 148 R N 0.223 120.525 120.500 -0.330 0.000 2.170 148 R HA -0.194 4.146 4.340 -0.001 0.000 0.242 148 R C 0.964 177.159 176.300 -0.176 0.000 1.145 148 R CA 1.868 57.844 56.100 -0.207 0.000 0.984 148 R CB -0.523 29.714 30.300 -0.105 0.000 0.869 148 R HN 0.386 nan 8.270 nan 0.000 0.455 149 D N -0.457 119.845 120.400 -0.162 0.000 2.348 149 D HA -0.033 4.606 4.640 -0.001 0.000 0.211 149 D C 1.273 177.640 176.300 0.112 0.000 0.998 149 D CA 0.907 54.913 54.000 0.010 0.000 0.873 149 D CB 0.100 40.989 40.800 0.147 0.000 0.925 149 D HN 0.643 nan 8.370 nan 0.000 0.524 150 W N -0.422 120.897 121.300 0.031 0.000 2.166 150 W HA 0.454 5.113 4.660 -0.001 0.000 0.196 150 W C 0.010 176.562 176.519 0.055 0.000 0.895 150 W CA -0.470 56.897 57.345 0.038 0.000 1.069 150 W CB -0.218 29.265 29.460 0.039 0.000 0.798 150 W HN -0.196 nan 8.180 nan 0.000 0.647 151 A N 3.504 125.942 122.820 -0.636 0.000 2.445 151 A HA 0.162 4.482 4.320 -0.001 0.000 0.242 151 A C 0.133 177.664 177.584 -0.090 0.000 1.075 151 A CA 0.147 51.922 52.037 -0.436 0.000 0.777 151 A CB -0.146 18.378 19.000 -0.793 0.000 1.013 151 A HN 0.353 nan 8.150 nan 0.000 0.493 152 H N 1.996 121.046 119.070 -0.032 0.000 2.629 152 H HA 0.086 4.641 4.556 -0.001 0.000 0.357 152 H C 0.815 176.094 175.328 -0.081 0.000 1.121 152 H CA -0.073 55.964 56.048 -0.019 0.000 1.406 152 H CB 0.657 30.448 29.762 0.049 0.000 1.456 152 H HN 0.769 nan 8.280 nan 0.000 0.579 153 N N 2.737 121.190 118.700 -0.412 0.000 2.184 153 N HA -0.144 4.596 4.740 -0.001 0.000 0.190 153 N C 1.608 177.085 175.510 -0.055 0.000 1.011 153 N CA 1.546 54.453 53.050 -0.238 0.000 0.867 153 N CB -0.256 38.034 38.487 -0.329 0.000 0.993 153 N HN 0.764 nan 8.380 nan 0.000 0.433 154 G N 0.489 109.394 108.800 0.175 0.000 2.939 154 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.210 154 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.210 154 G C 1.437 176.395 174.900 0.097 0.000 1.160 154 G CA -0.283 44.795 45.100 -0.036 0.000 0.770 154 G HN 0.128 nan 8.290 nan 0.000 0.543 155 L N 0.906 122.242 121.223 0.189 0.000 2.042 155 L HA -0.048 4.291 4.340 -0.001 0.000 0.210 155 L C 2.740 179.712 176.870 0.171 0.000 1.076 155 L CA 1.910 56.872 54.840 0.204 0.000 0.749 155 L CB -0.588 41.588 42.059 0.195 0.000 0.893 155 L HN 0.228 nan 8.230 nan 0.000 0.432 156 R N 0.771 121.314 120.500 0.071 0.000 2.096 156 R HA -0.189 4.151 4.340 -0.001 0.000 0.240 156 R C 1.829 178.169 176.300 0.066 0.000 1.139 156 R CA 2.094 58.218 56.100 0.040 0.000 0.952 156 R CB -0.621 29.671 30.300 -0.014 0.000 0.854 156 R HN 0.450 nan 8.270 nan 0.000 0.436 157 D N -0.311 120.130 120.400 0.069 0.000 2.371 157 D HA -0.067 4.572 4.640 -0.001 0.000 0.221 157 D C 1.545 177.923 176.300 0.129 0.000 0.986 157 D CA 0.644 54.689 54.000 0.075 0.000 0.899 157 D CB 0.201 41.030 40.800 0.049 0.000 0.902 157 D HN 0.326 nan 8.370 nan 0.000 0.530 158 L N 0.476 121.817 121.223 0.196 0.000 2.202 158 L HA 0.114 4.454 4.340 -0.001 0.000 0.205 158 L C 1.300 178.395 176.870 0.375 0.000 1.083 158 L CA -0.005 55.009 54.840 0.290 0.000 0.790 158 L CB -0.131 42.119 42.059 0.318 0.000 0.942 158 L HN -0.130 nan 8.230 nan 0.000 0.452 159 A N -0.220 122.759 122.820 0.265 0.000 2.445 159 A HA 0.225 4.545 4.320 -0.001 0.000 0.242 159 A C 0.860 178.430 177.584 -0.022 0.000 1.075 159 A CA -0.072 51.951 52.037 -0.023 0.000 0.777 159 A CB 0.812 19.741 19.000 -0.120 0.000 1.013 159 A HN 0.022 nan 8.150 nan 0.000 0.493 160 V N 0.667 120.521 119.914 -0.100 0.000 3.661 160 V HA 0.476 4.596 4.120 -0.001 0.000 0.271 160 V C 0.804 176.859 176.094 -0.065 0.000 1.315 160 V CA 1.356 63.630 62.300 -0.043 0.000 1.072 160 V CB -0.554 31.258 31.823 -0.018 0.000 0.830 160 V HN 1.287 nan 8.190 nan 0.000 0.443 161 A N -0.272 122.478 122.820 -0.116 0.000 2.597 161 A HA 0.622 4.941 4.320 -0.001 0.000 0.292 161 A C -0.483 177.039 177.584 -0.103 0.000 1.057 161 A CA 0.383 52.368 52.037 -0.087 0.000 0.674 161 A CB 1.640 20.592 19.000 -0.081 0.000 1.278 161 A HN 0.623 nan 8.150 nan 0.000 0.416 162 V N -2.407 117.483 119.914 -0.039 0.000 3.252 162 V HA 0.528 4.648 4.120 -0.001 0.000 0.320 162 V C -0.281 175.850 176.094 0.060 0.000 1.459 162 V CA 0.118 62.420 62.300 0.003 0.000 1.095 162 V CB 0.552 32.399 31.823 0.041 0.000 0.997 162 V HN 0.572 nan 8.190 nan 0.000 0.469 163 E N 2.969 123.194 120.200 0.041 0.000 3.651 163 E HA 0.432 4.782 4.350 -0.001 0.000 0.220 163 E C -2.640 173.980 176.600 0.034 0.000 1.222 163 E CA -0.865 55.627 56.400 0.153 0.000 1.114 163 E CB 1.641 31.449 29.700 0.180 0.000 1.278 163 E HN 0.593 nan 8.360 nan 0.000 0.412 164 P HA 0.293 nan 4.420 nan 0.000 0.287 164 P C 0.137 177.330 177.300 -0.178 0.000 1.296 164 P CA -0.723 62.125 63.100 -0.420 0.000 0.811 164 P CB 1.108 32.274 31.700 -0.889 0.000 1.211 165 V N 0.983 120.829 119.914 -0.114 0.000 2.425 165 V HA 0.213 4.332 4.120 -0.001 0.000 0.276 165 V C 0.681 176.605 176.094 -0.283 0.000 1.017 165 V CA 0.312 62.523 62.300 -0.150 0.000 1.062 165 V CB -0.211 31.617 31.823 0.009 0.000 0.997 165 V HN 0.423 nan 8.190 nan 0.000 0.476 166 V N 2.469 122.088 119.914 -0.491 0.000 3.114 166 V HA 0.647 4.766 4.120 -0.001 0.000 0.308 166 V C -0.469 175.170 176.094 -0.759 0.000 1.168 166 V CA -0.713 61.302 62.300 -0.474 0.000 1.015 166 V CB 2.137 33.885 31.823 -0.126 0.000 1.050 166 V HN 0.442 nan 8.190 nan 0.000 0.433 167 F N 0.264 120.252 119.950 0.064 0.000 2.688 167 F HA 0.601 5.127 4.527 -0.001 0.000 0.310 167 F C 0.934 176.760 175.800 0.044 0.000 1.098 167 F CA -0.124 57.910 58.000 0.055 0.000 1.228 167 F CB 0.735 39.769 39.000 0.057 0.000 1.042 167 F HN 0.556 nan 8.300 nan 0.000 0.557 168 S N -0.454 115.330 115.700 0.140 0.000 2.685 168 S HA 0.429 4.898 4.470 -0.001 0.000 0.282 168 S C -0.754 173.875 174.600 0.048 0.000 1.159 168 S CA -0.968 57.290 58.200 0.096 0.000 0.833 168 S CB 2.157 65.416 63.200 0.100 0.000 1.151 168 S HN 0.173 nan 8.310 nan 0.000 0.485 169 R N 1.550 122.072 120.500 0.037 0.000 2.522 169 R HA 0.335 4.674 4.340 -0.001 0.000 0.284 169 R C -0.676 175.632 176.300 0.014 0.000 1.032 169 R CA 0.417 56.528 56.100 0.018 0.000 1.049 169 R CB 0.184 30.494 30.300 0.017 0.000 0.956 169 R HN 0.691 nan 8.270 nan 0.000 0.422 170 M N 4.006 123.605 119.600 -0.002 0.000 2.327 170 M HA 0.273 4.753 4.480 -0.001 0.000 0.298 170 M C -1.024 175.263 176.300 -0.022 0.000 1.065 170 M CA -0.558 54.736 55.300 -0.011 0.000 0.916 170 M CB 2.053 34.637 32.600 -0.027 0.000 1.630 170 M HN 0.683 nan 8.290 nan 0.000 0.442 171 E N 1.793 121.981 120.200 -0.019 0.000 2.422 171 E HA 0.143 4.492 4.350 -0.001 0.000 0.260 171 E C -0.716 175.867 176.600 -0.030 0.000 1.108 171 E CA 0.398 56.786 56.400 -0.020 0.000 0.943 171 E CB 0.840 30.530 29.700 -0.016 0.000 0.961 171 E HN 0.537 nan 8.360 nan 0.000 0.443 172 T N 3.097 117.637 114.554 -0.023 0.000 2.833 172 T HA 0.276 4.625 4.350 -0.001 0.000 0.297 172 T C -0.560 174.130 174.700 -0.017 0.000 1.015 172 T CA -0.711 61.375 62.100 -0.024 0.000 0.963 172 T CB 0.630 69.486 68.868 -0.019 0.000 0.955 172 T HN 0.215 nan 8.240 nan 0.000 0.449 173 K N 2.474 122.863 120.400 -0.019 0.000 2.267 173 K HA 0.675 4.994 4.320 -0.001 0.000 0.246 173 K C -1.190 175.406 176.600 -0.005 0.000 0.954 173 K CA -1.053 55.227 56.287 -0.012 0.000 0.824 173 K CB 1.843 34.334 32.500 -0.015 0.000 1.167 173 K HN 0.213 nan 8.250 nan 0.000 0.431 174 L N 3.414 124.639 121.223 0.003 0.000 2.296 174 L HA 0.547 4.887 4.340 -0.001 0.000 0.286 174 L C -0.212 176.673 176.870 0.024 0.000 1.023 174 L CA -0.387 54.460 54.840 0.012 0.000 0.812 174 L CB 0.981 43.047 42.059 0.012 0.000 1.223 174 L HN 0.569 nan 8.230 nan 0.000 0.421 175 I N -1.427 119.166 120.570 0.037 0.000 2.689 175 I HA 0.739 4.908 4.170 -0.001 0.000 0.299 175 I C -0.560 175.613 176.117 0.094 0.000 1.059 175 I CA -0.385 60.956 61.300 0.068 0.000 1.055 175 I CB 2.601 40.641 38.000 0.067 0.000 1.243 175 I HN 0.386 nan 8.210 nan 0.000 0.425 176 T N 4.195 118.824 114.554 0.125 0.000 3.327 176 T HA 0.264 4.614 4.350 -0.001 0.000 0.373 176 T C -1.396 173.408 174.700 0.174 0.000 1.589 176 T CA -0.016 62.151 62.100 0.112 0.000 1.497 176 T CB -0.298 68.608 68.868 0.062 0.000 1.032 176 T HN 0.646 nan 8.240 nan 0.000 0.640 177 W N 1.833 123.137 121.300 0.008 0.000 2.587 177 W HA 0.702 5.362 4.660 -0.001 0.000 0.324 177 W C -0.005 176.524 176.519 0.016 0.000 1.040 177 W CA -0.089 57.264 57.345 0.013 0.000 1.222 177 W CB 1.499 30.968 29.460 0.015 0.000 1.381 177 W HN 0.613 nan 8.180 nan 0.000 0.483 178 G N 1.499 109.913 108.800 -0.643 0.000 2.600 178 G HA2 0.436 4.396 3.960 -0.001 0.000 0.293 178 G HA3 0.436 4.396 3.960 -0.001 0.000 0.293 178 G C 0.029 174.460 174.900 -0.782 0.000 1.408 178 G CA -0.163 44.608 45.100 -0.549 0.000 0.782 178 G HN 0.886 nan 8.290 nan 0.000 0.482 179 A N -0.454 122.095 122.820 -0.450 0.000 1.986 179 A HA -0.026 4.293 4.320 -0.001 0.000 0.220 179 A C 1.672 179.094 177.584 -0.269 0.000 1.171 179 A CA 2.369 54.211 52.037 -0.325 0.000 0.640 179 A CB -0.376 18.533 19.000 -0.152 0.000 0.811 179 A HN 0.542 nan 8.150 nan 0.000 0.451 180 D N -1.028 119.231 120.400 -0.235 0.000 2.348 180 D HA -0.055 4.585 4.640 -0.001 0.000 0.216 180 D C 1.557 177.747 176.300 -0.183 0.000 0.970 180 D CA 1.697 55.596 54.000 -0.168 0.000 0.889 180 D CB 0.031 40.758 40.800 -0.122 0.000 0.912 180 D HN 0.690 nan 8.370 nan 0.000 0.524 181 T N -3.171 111.206 114.554 -0.294 0.000 3.016 181 T HA 0.419 4.769 4.350 -0.001 0.000 0.271 181 T C 0.869 175.388 174.700 -0.301 0.000 0.968 181 T CA -0.228 61.721 62.100 -0.253 0.000 0.891 181 T CB 0.514 69.256 68.868 -0.211 0.000 1.149 181 T HN 0.040 nan 8.240 nan 0.000 0.524 182 A N 1.342 123.863 122.820 -0.499 0.000 2.547 182 A HA 0.663 4.983 4.320 -0.001 0.000 0.233 182 A C 0.572 178.158 177.584 0.002 0.000 1.067 182 A CA 0.230 52.097 52.037 -0.283 0.000 0.763 182 A CB -0.459 18.372 19.000 -0.282 0.000 1.007 182 A HN 1.377 nan 8.150 nan 0.000 0.506 183 A N 0.593 123.507 122.820 0.156 0.000 2.612 183 A HA 0.540 4.859 4.320 -0.001 0.000 0.293 183 A C -0.374 177.286 177.584 0.127 0.000 1.075 183 A CA -0.415 51.689 52.037 0.111 0.000 0.680 183 A CB 0.333 19.384 19.000 0.085 0.000 1.279 183 A HN 1.218 nan 8.150 nan 0.000 0.411 184 C N 0.714 120.066 119.300 0.086 0.000 2.642 184 C HA 0.516 4.975 4.460 -0.001 0.000 0.420 184 C C 1.762 176.794 174.990 0.070 0.000 1.349 184 C CA 1.866 60.927 59.018 0.071 0.000 1.821 184 C CB -0.281 27.488 27.740 0.049 0.000 2.637 184 C HN 2.213 nan 8.230 nan 0.000 0.605 185 G N 2.731 111.568 108.800 0.063 0.000 2.316 185 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.203 185 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.203 185 G C -0.370 174.565 174.900 0.058 0.000 0.999 185 G CA -0.135 44.996 45.100 0.053 0.000 0.649 185 G HN 0.658 nan 8.290 nan 0.000 0.489 186 D N 0.764 121.219 120.400 0.092 0.000 2.302 186 D HA 0.586 5.225 4.640 -0.001 0.000 0.248 186 D C 0.367 176.687 176.300 0.033 0.000 1.094 186 D CA 0.351 54.400 54.000 0.082 0.000 0.897 186 D CB 1.418 42.343 40.800 0.208 0.000 1.200 186 D HN 0.335 nan 8.370 nan 0.000 0.429 187 I N 2.962 123.517 120.570 -0.025 0.000 2.439 187 I HA 0.180 4.349 4.170 -0.001 0.000 0.283 187 I C -0.530 175.540 176.117 -0.080 0.000 1.023 187 I CA -0.730 60.553 61.300 -0.029 0.000 1.100 187 I CB 1.526 39.514 38.000 -0.019 0.000 1.238 187 I HN 0.036 nan 8.210 nan 0.000 0.445 188 I N 5.524 126.060 120.570 -0.057 0.000 2.297 188 I HA 0.182 4.351 4.170 -0.001 0.000 0.291 188 I C 0.715 176.884 176.117 0.086 0.000 1.033 188 I CA -0.235 61.021 61.300 -0.073 0.000 1.253 188 I CB 0.030 37.984 38.000 -0.076 0.000 1.396 188 I HN 0.718 nan 8.210 nan 0.000 0.476 189 N N 5.186 123.863 118.700 -0.039 0.000 2.707 189 N HA -0.250 4.489 4.740 -0.001 0.000 0.253 189 N C 1.067 176.598 175.510 0.035 0.000 0.998 189 N CA 0.562 53.563 53.050 -0.083 0.000 0.751 189 N CB -0.590 37.677 38.487 -0.366 0.000 0.920 189 N HN 1.113 nan 8.380 nan 0.000 0.539 190 G N -1.370 107.456 108.800 0.044 0.000 2.194 190 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.236 190 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.236 190 G C -0.079 174.856 174.900 0.059 0.000 0.987 190 G CA 0.177 45.310 45.100 0.054 0.000 0.635 190 G HN 0.313 nan 8.290 nan 0.000 0.520 191 L N 1.485 122.753 121.223 0.075 0.000 2.362 191 L HA 0.513 4.853 4.340 -0.001 0.000 0.275 191 L C -2.386 174.486 176.870 0.004 0.000 0.998 191 L CA -2.408 52.439 54.840 0.013 0.000 0.820 191 L CB 2.492 44.513 42.059 -0.063 0.000 1.270 191 L HN -0.137 nan 8.230 nan 0.000 0.415 192 P HA 0.107 nan 4.420 nan 0.000 0.275 192 P C -0.564 176.746 177.300 0.017 0.000 1.228 192 P CA -0.332 62.773 63.100 0.008 0.000 0.786 192 P CB 0.850 32.552 31.700 0.004 0.000 0.927 193 V N 2.372 122.321 119.914 0.058 0.000 2.583 193 V HA 0.139 4.259 4.120 -0.001 0.000 0.287 193 V C 1.352 177.481 176.094 0.058 0.000 1.051 193 V CA 0.944 63.301 62.300 0.095 0.000 1.010 193 V CB 0.686 32.630 31.823 0.202 0.000 0.988 193 V HN 0.816 nan 8.190 nan 0.000 0.478 194 S N 2.690 118.408 115.700 0.030 0.000 2.830 194 S HA 0.628 5.097 4.470 -0.001 0.000 0.249 194 S C 0.423 175.044 174.600 0.036 0.000 1.084 194 S CA 0.395 58.600 58.200 0.009 0.000 0.852 194 S CB 0.626 63.798 63.200 -0.048 0.000 0.802 194 S HN 1.132 nan 8.310 nan 0.000 0.481 195 A N 0.937 123.790 122.820 0.054 0.000 2.583 195 A HA 0.863 5.182 4.320 -0.001 0.000 0.289 195 A C -1.190 176.606 177.584 0.352 0.000 1.151 195 A CA -0.909 51.237 52.037 0.181 0.000 0.695 195 A CB 1.445 20.565 19.000 0.200 0.000 1.290 195 A HN 0.363 nan 8.150 nan 0.000 0.419 196 R N 0.157 120.915 120.500 0.430 0.000 2.673 196 R HA 0.712 5.052 4.340 -0.001 0.000 0.281 196 R C -1.363 174.977 176.300 0.067 0.000 0.991 196 R CA -0.567 55.721 56.100 0.313 0.000 0.896 196 R CB 1.746 32.107 30.300 0.102 0.000 1.201 196 R HN 0.796 nan 8.270 nan 0.000 0.457 197 R N 2.998 123.306 120.500 -0.319 0.000 2.713 197 R HA 0.291 4.630 4.340 -0.001 0.000 0.282 197 R C -0.125 175.928 176.300 -0.411 0.000 1.472 197 R CA 0.606 56.301 56.100 -0.674 0.000 1.060 197 R CB 1.115 30.379 30.300 -1.726 0.000 1.237 197 R HN 0.986 nan 8.270 nan 0.000 0.484 198 G N 2.536 111.190 108.800 -0.243 0.000 2.557 198 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.292 198 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.292 198 G C 0.214 175.046 174.900 -0.115 0.000 1.162 198 G CA 0.117 45.119 45.100 -0.162 0.000 0.964 198 G HN 0.516 nan 8.290 nan 0.000 0.541 199 Q N 1.888 121.634 119.800 -0.089 0.000 2.219 199 Q HA 0.268 4.607 4.340 -0.001 0.000 0.209 199 Q C 0.575 176.565 176.000 -0.016 0.000 0.854 199 Q CA 0.422 56.193 55.803 -0.054 0.000 0.960 199 Q CB 0.687 29.402 28.738 -0.039 0.000 1.116 199 Q HN 0.759 nan 8.270 nan 0.000 0.500 200 E N 0.579 120.772 120.200 -0.011 0.000 2.231 200 E HA 0.466 4.815 4.350 -0.001 0.000 0.277 200 E C -0.433 176.310 176.600 0.238 0.000 0.999 200 E CA -0.402 56.064 56.400 0.109 0.000 0.827 200 E CB 1.834 31.619 29.700 0.141 0.000 1.101 200 E HN 0.050 nan 8.360 nan 0.000 0.393 201 I N 2.916 123.661 120.570 0.292 0.000 2.433 201 I HA 0.192 4.362 4.170 -0.001 0.000 0.292 201 I C -0.876 175.396 176.117 0.258 0.000 1.001 201 I CA -1.043 60.445 61.300 0.313 0.000 1.119 201 I CB 1.437 39.578 38.000 0.235 0.000 1.289 201 I HN 0.264 nan 8.210 nan 0.000 0.438 202 L N 7.765 129.064 121.223 0.126 0.000 2.276 202 L HA 0.495 4.834 4.340 -0.001 0.000 0.286 202 L C -0.944 175.862 176.870 -0.106 0.000 1.061 202 L CA 0.077 54.785 54.840 -0.219 0.000 0.807 202 L CB 0.687 42.303 42.059 -0.738 0.000 1.177 202 L HN 0.411 nan 8.230 nan 0.000 0.429 203 L N 5.971 127.123 121.223 -0.119 0.000 2.307 203 L HA 0.872 5.212 4.340 -0.001 0.000 0.284 203 L C 0.660 177.447 176.870 -0.140 0.000 1.023 203 L CA -0.253 54.526 54.840 -0.102 0.000 0.810 203 L CB 1.177 43.148 42.059 -0.147 0.000 1.231 203 L HN 0.897 nan 8.230 nan 0.000 0.423 204 G N 3.638 112.377 108.800 -0.102 0.000 2.549 204 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.404 204 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.404 204 G C -3.054 171.783 174.900 -0.104 0.000 1.292 204 G CA -1.296 43.745 45.100 -0.099 0.000 0.935 204 G HN 0.407 nan 8.290 nan 0.000 0.512 205 P HA 0.388 nan 4.420 nan 0.000 0.262 205 P C 0.495 177.716 177.300 -0.132 0.000 1.182 205 P CA 1.134 64.181 63.100 -0.089 0.000 0.761 205 P CB 0.885 32.542 31.700 -0.072 0.000 0.795 206 A N 2.693 125.443 122.820 -0.117 0.000 2.430 206 A HA 0.131 4.450 4.320 -0.001 0.000 0.243 206 A C 0.072 177.598 177.584 -0.098 0.000 1.254 206 A CA -0.095 51.850 52.037 -0.154 0.000 0.914 206 A CB -0.616 18.314 19.000 -0.116 0.000 0.998 206 A HN 0.464 nan 8.150 nan 0.000 0.515 207 D N 0.101 120.459 120.400 -0.070 0.000 2.487 207 D HA 0.371 5.011 4.640 -0.001 0.000 0.243 207 D C 1.388 177.665 176.300 -0.038 0.000 1.154 207 D CA 1.862 55.837 54.000 -0.041 0.000 0.876 207 D CB 0.382 41.162 40.800 -0.034 0.000 1.161 207 D HN 0.404 nan 8.370 nan 0.000 0.478 208 G N 2.392 111.183 108.800 -0.014 0.000 2.267 208 G HA2 -0.413 3.546 3.960 -0.001 0.000 0.257 208 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.257 208 G C 1.173 176.084 174.900 0.018 0.000 0.998 208 G CA 0.452 45.553 45.100 0.001 0.000 0.620 208 G HN 0.462 nan 8.290 nan 0.000 0.529 209 M N 0.541 120.139 119.600 -0.004 0.000 2.319 209 M HA 0.224 4.703 4.480 -0.001 0.000 0.265 209 M C 2.548 178.967 176.300 0.198 0.000 1.068 209 M CA 1.454 56.779 55.300 0.040 0.000 1.118 209 M CB -0.168 32.305 32.600 -0.211 0.000 1.395 209 M HN 0.217 nan 8.290 nan 0.000 0.435 210 V N -0.316 119.681 119.914 0.138 0.000 2.392 210 V HA -0.281 3.839 4.120 -0.001 0.000 0.249 210 V C 2.212 178.379 176.094 0.121 0.000 1.059 210 V CA 1.994 64.383 62.300 0.149 0.000 1.051 210 V CB -1.323 30.553 31.823 0.089 0.000 0.658 210 V HN 0.677 nan 8.190 nan 0.000 0.455 211 S N -0.523 115.235 115.700 0.095 0.000 2.547 211 S HA -0.093 4.376 4.470 -0.001 0.000 0.235 211 S C 1.463 176.113 174.600 0.083 0.000 0.980 211 S CA 0.813 59.055 58.200 0.071 0.000 0.941 211 S CB -0.345 62.886 63.200 0.052 0.000 0.763 211 S HN 0.682 nan 8.310 nan 0.000 0.532 212 K N 0.451 120.936 120.400 0.141 0.000 2.399 212 K HA 0.345 4.664 4.320 -0.001 0.000 0.204 212 K C 1.045 177.690 176.600 0.074 0.000 1.023 212 K CA 0.297 56.672 56.287 0.147 0.000 1.127 212 K CB 0.403 33.061 32.500 0.263 0.000 0.856 212 K HN 0.472 nan 8.250 nan 0.000 0.514 213 G N 0.929 109.759 108.800 0.050 0.000 2.176 213 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.232 213 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.232 213 G C -0.413 174.422 174.900 -0.108 0.000 0.986 213 G CA -0.487 44.576 45.100 -0.062 0.000 0.643 213 G HN 0.226 nan 8.290 nan 0.000 0.522 214 W N 0.543 121.841 121.300 -0.002 0.000 2.218 214 W HA 0.647 5.307 4.660 0.000 0.000 0.326 214 W C 0.687 177.205 176.519 -0.003 0.000 1.276 214 W CA 0.460 57.804 57.345 -0.002 0.000 1.210 214 W CB 0.573 30.034 29.460 0.000 0.000 1.143 214 W HN 0.561 nan 8.180 nan 0.000 0.563 215 R N 3.759 124.405 120.500 0.243 0.000 2.387 215 R HA 0.606 4.946 4.340 -0.001 0.000 0.314 215 R C -0.895 175.496 176.300 0.151 0.000 0.958 215 R CA -0.959 55.226 56.100 0.142 0.000 0.846 215 R CB 0.143 30.483 30.300 0.066 0.000 1.147 215 R HN 0.704 nan 8.270 nan 0.000 0.447 216 L N 3.182 124.469 121.223 0.106 0.000 2.453 216 L HA 0.347 4.686 4.340 -0.001 0.000 0.272 216 L C 0.405 177.315 176.870 0.065 0.000 1.182 216 L CA -0.064 54.824 54.840 0.079 0.000 0.858 216 L CB 0.521 42.613 42.059 0.054 0.000 1.120 216 L HN 0.581 nan 8.230 nan 0.000 0.474 217 L N 0.000 121.261 121.223 0.064 0.000 2.949 217 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 217 L CA 0.000 54.872 54.840 0.053 0.000 0.813 217 L CB 0.000 42.098 42.059 0.064 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502