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_E 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 0.000 174.654 174.600 0.090 0.000 1.055 2 S CA 0.000 58.251 58.200 0.085 0.000 1.107 2 S CB 0.000 63.252 63.200 0.086 0.000 0.593 3 H N 1.973 121.058 119.070 0.024 0.000 2.422 3 H HA 0.200 4.742 4.556 -0.024 0.000 0.298 3 H C 1.005 176.335 175.328 0.004 0.000 1.098 3 H CA 1.960 58.016 56.048 0.013 0.000 1.315 3 H CB -0.020 29.750 29.762 0.012 0.000 1.382 3 H HN 0.251 nan 8.280 nan 0.000 0.523 95 A N 1.782 124.553 122.820 -0.082 0.000 2.550 95 A HA -0.209 4.096 4.320 -0.025 0.000 0.298 95 A C 0.301 177.877 177.584 -0.013 0.000 1.485 95 A CA 1.364 53.354 52.037 -0.078 0.000 0.780 95 A CB -1.534 17.415 19.000 -0.085 0.000 1.045 95 A HN 0.310 nan 8.150 nan 0.000 0.423 96 S N -1.169 114.535 115.700 0.007 0.000 2.525 96 S HA 0.598 5.053 4.470 -0.025 0.000 0.278 96 S C 1.192 175.800 174.600 0.014 0.000 1.234 96 S CA -0.361 57.856 58.200 0.027 0.000 1.058 96 S CB 0.523 63.756 63.200 0.054 0.000 0.983 96 S HN 0.544 nan 8.310 nan 0.000 0.495 97 L N 3.861 125.089 121.223 0.007 0.000 2.552 97 L HA 0.217 4.543 4.340 -0.025 0.000 0.227 97 L C -0.156 176.718 176.870 0.006 0.000 1.146 97 L CA 0.586 55.428 54.840 0.002 0.000 0.858 97 L CB -0.227 41.828 42.059 -0.006 0.000 0.969 97 L HN 0.473 nan 8.230 nan 0.000 0.451 98 L N -0.139 121.091 121.223 0.011 0.000 2.362 98 L HA 0.303 4.628 4.340 -0.025 0.000 0.275 98 L C 0.064 176.950 176.870 0.025 0.000 0.998 98 L CA -0.554 54.293 54.840 0.013 0.000 0.820 98 L CB 2.031 44.093 42.059 0.004 0.000 1.270 98 L HN -0.111 nan 8.230 nan 0.000 0.415 99 K N 3.135 123.550 120.400 0.025 0.000 2.278 99 K HA 0.349 4.654 4.320 -0.025 0.000 0.237 99 K C -1.020 175.602 176.600 0.035 0.000 1.229 99 K CA -0.087 56.220 56.287 0.034 0.000 1.155 99 K CB 0.142 32.660 32.500 0.030 0.000 1.590 99 K HN 0.241 nan 8.250 nan 0.000 0.290 100 V N 2.261 122.201 119.914 0.042 0.000 2.841 100 V HA 0.262 4.367 4.120 -0.025 0.000 0.310 100 V C -2.391 173.745 176.094 0.071 0.000 1.090 100 V CA -2.457 59.869 62.300 0.042 0.000 0.930 100 V CB 2.076 33.911 31.823 0.019 0.000 1.014 100 V HN 0.370 nan 8.190 nan 0.000 0.425 101 P HA 0.032 nan 4.420 nan 0.000 0.265 101 P C 0.219 177.610 177.300 0.152 0.000 1.193 101 P CA 0.161 63.339 63.100 0.131 0.000 0.765 101 P CB 0.304 32.085 31.700 0.134 0.000 0.823 102 Y N 4.729 125.084 120.300 0.091 0.000 2.102 102 Y HA -0.309 4.226 4.550 -0.025 0.000 0.280 102 Y C 1.947 177.904 175.900 0.095 0.000 1.178 102 Y CA 1.715 59.868 58.100 0.088 0.000 1.146 102 Y CB -1.083 37.438 38.460 0.101 0.000 0.968 102 Y HN 0.378 nan 8.280 nan 0.000 0.504 103 F N -0.109 119.720 119.950 -0.203 0.000 2.120 103 F HA -0.250 4.263 4.527 -0.023 0.000 0.300 103 F C 2.115 177.774 175.800 -0.236 0.000 1.095 103 F CA 2.183 60.024 58.000 -0.264 0.000 1.249 103 F CB -0.777 38.174 39.000 -0.081 0.000 0.995 103 F HN -0.070 nan 8.300 nan 0.000 0.480 104 V N 1.244 121.084 119.914 -0.123 0.000 2.427 104 V HA -0.242 3.863 4.120 -0.025 0.000 0.248 104 V C 2.444 178.386 176.094 -0.253 0.000 1.051 104 V CA 2.086 64.272 62.300 -0.191 0.000 1.048 104 V CB -0.730 31.093 31.823 0.000 0.000 0.666 104 V HN 0.292 nan 8.190 nan 0.000 0.456 105 R N -0.108 120.268 120.500 -0.208 0.000 2.081 105 R HA -0.109 4.216 4.340 -0.025 0.000 0.235 105 R C 2.248 178.380 176.300 -0.281 0.000 1.131 105 R CA 1.423 57.410 56.100 -0.187 0.000 0.960 105 R CB -0.721 29.522 30.300 -0.095 0.000 0.856 105 R HN 0.415 nan 8.270 nan 0.000 0.436 106 V N 2.382 122.034 119.914 -0.437 0.000 2.307 106 V HA -0.272 3.833 4.120 -0.025 0.000 0.245 106 V C 2.687 178.510 176.094 -0.452 0.000 1.045 106 V CA 2.141 64.168 62.300 -0.456 0.000 1.024 106 V CB -0.716 30.759 31.823 -0.582 0.000 0.651 106 V HN 0.468 nan 8.190 nan 0.000 0.449 107 Q N 0.694 120.171 119.800 -0.537 0.000 2.226 107 Q HA -0.094 4.231 4.340 -0.025 0.000 0.204 107 Q C 2.125 177.935 176.000 -0.317 0.000 0.975 107 Q CA 1.969 57.492 55.803 -0.467 0.000 0.866 107 Q CB -0.637 27.753 28.738 -0.580 0.000 0.915 107 Q HN 0.528 nan 8.270 nan 0.000 0.440 108 G N 1.590 110.226 108.800 -0.273 0.000 2.394 108 G HA2 -0.202 3.743 3.960 -0.025 0.000 0.214 108 G HA3 -0.202 3.743 3.960 -0.025 0.000 0.214 108 G C 1.361 176.148 174.900 -0.189 0.000 1.176 108 G CA 0.650 45.636 45.100 -0.190 0.000 0.786 108 G HN 0.290 nan 8.290 nan 0.000 0.533 109 L N 0.597 121.688 121.223 -0.220 0.000 2.012 109 L HA 0.039 4.364 4.340 -0.025 0.000 0.210 109 L C 2.740 179.449 176.870 -0.268 0.000 1.073 109 L CA 1.454 56.164 54.840 -0.216 0.000 0.748 109 L CB -0.369 41.554 42.059 -0.228 0.000 0.891 109 L HN 0.186 nan 8.230 nan 0.000 0.431 110 L N -1.326 119.667 121.223 -0.384 0.000 2.141 110 L HA -0.157 4.168 4.340 -0.025 0.000 0.209 110 L C 2.700 179.410 176.870 -0.268 0.000 1.094 110 L CA 0.856 55.394 54.840 -0.504 0.000 0.763 110 L CB -0.524 41.090 42.059 -0.741 0.000 0.908 110 L HN 0.251 nan 8.230 nan 0.000 0.437 111 R N 0.247 120.627 120.500 -0.200 0.000 2.081 111 R HA -0.130 4.195 4.340 -0.025 0.000 0.235 111 R C 2.265 178.523 176.300 -0.070 0.000 1.131 111 R CA 1.360 57.394 56.100 -0.111 0.000 0.960 111 R CB -0.301 29.937 30.300 -0.103 0.000 0.856 111 R HN 0.332 nan 8.270 nan 0.000 0.436 112 I N -0.109 120.410 120.570 -0.086 0.000 2.163 112 I HA -0.331 3.824 4.170 -0.025 0.000 0.240 112 I C 2.441 178.547 176.117 -0.018 0.000 1.081 112 I CA 0.982 62.252 61.300 -0.050 0.000 1.353 112 I CB -0.398 37.565 38.000 -0.062 0.000 1.054 112 I HN 0.239 nan 8.210 nan 0.000 0.407 113 C N 1.026 120.307 119.300 -0.032 0.000 2.403 113 C HA -0.203 4.242 4.460 -0.025 0.000 0.277 113 C C 3.147 178.225 174.990 0.145 0.000 1.248 113 C CA 0.996 60.051 59.018 0.063 0.000 1.762 113 C CB -1.310 26.462 27.740 0.052 0.000 2.014 113 C HN 0.613 nan 8.230 nan 0.000 0.486 114 A N 0.039 122.926 122.820 0.113 0.000 2.131 114 A HA -0.082 4.224 4.320 -0.025 0.000 0.220 114 A C 1.967 179.614 177.584 0.105 0.000 1.158 114 A CA 1.273 53.399 52.037 0.148 0.000 0.665 114 A CB -0.521 18.541 19.000 0.104 0.000 0.795 114 A HN 0.689 nan 8.150 nan 0.000 0.460 115 L N -1.629 119.637 121.223 0.071 0.000 2.291 115 L HA -0.048 4.277 4.340 -0.025 0.000 0.214 115 L C 2.364 179.275 176.870 0.069 0.000 1.120 115 L CA 0.870 55.743 54.840 0.055 0.000 0.799 115 L CB -0.191 41.886 42.059 0.031 0.000 0.925 115 L HN 0.396 nan 8.230 nan 0.000 0.446 116 A N -0.793 122.082 122.820 0.092 0.000 2.465 116 A HA 0.079 4.385 4.320 -0.025 0.000 0.255 116 A C 2.122 179.806 177.584 0.167 0.000 1.274 116 A CA -0.287 51.811 52.037 0.101 0.000 0.920 116 A CB -0.267 18.775 19.000 0.071 0.000 1.033 116 A HN 0.222 nan 8.150 nan 0.000 0.516 117 R N 0.392 120.995 120.500 0.172 0.000 2.127 117 R HA -0.084 4.241 4.340 -0.025 0.000 0.238 117 R C 0.844 177.251 176.300 0.179 0.000 1.134 117 R CA 1.456 57.672 56.100 0.193 0.000 0.975 117 R CB 0.071 30.455 30.300 0.140 0.000 0.865 117 R HN 0.224 nan 8.270 nan 0.000 0.447 118 K N 0.284 120.770 120.400 0.143 0.000 2.402 118 K HA 0.155 4.460 4.320 -0.025 0.000 0.204 118 K C 0.692 177.370 176.600 0.130 0.000 1.056 118 K CA -0.059 56.279 56.287 0.085 0.000 1.069 118 K CB 0.717 33.238 32.500 0.034 0.000 0.888 118 K HN 0.294 nan 8.250 nan 0.000 0.546 119 I N -1.093 119.584 120.570 0.179 0.000 2.713 119 I HA 0.424 4.580 4.170 -0.025 0.000 0.300 119 I C 0.274 176.507 176.117 0.193 0.000 1.009 119 I CA -1.000 60.385 61.300 0.141 0.000 1.305 119 I CB 0.908 38.962 38.000 0.090 0.000 1.430 119 I HN -0.207 nan 8.210 nan 0.000 0.546 120 A N 3.703 126.604 122.820 0.135 0.000 2.511 120 A HA 0.446 4.752 4.320 -0.025 0.000 0.242 120 A C 1.322 178.963 177.584 0.095 0.000 1.069 120 A CA 0.365 52.483 52.037 0.134 0.000 0.763 120 A CB -0.652 18.404 19.000 0.093 0.000 1.001 120 A HN 1.857 nan 8.150 nan 0.000 0.498 121 G N 1.469 110.322 108.800 0.088 0.000 2.155 121 G HA2 -0.169 3.776 3.960 -0.025 0.000 0.257 121 G HA3 -0.169 3.776 3.960 -0.025 0.000 0.257 121 G C 1.258 176.076 174.900 -0.138 0.000 0.983 121 G CA 1.014 46.130 45.100 0.027 0.000 0.676 121 G HN 1.883 nan 8.290 nan 0.000 0.528 122 G N 0.178 108.826 108.800 -0.255 0.000 2.432 122 G HA2 -0.063 3.882 3.960 -0.025 0.000 0.219 122 G HA3 -0.063 3.882 3.960 -0.025 0.000 0.219 122 G C 1.181 175.866 174.900 -0.359 0.000 1.135 122 G CA 1.733 46.666 45.100 -0.278 0.000 0.767 122 G HN 1.080 nan 8.290 nan 0.000 0.550 123 H N -2.558 115.975 119.070 -0.895 0.000 2.423 123 H HA 0.010 4.553 4.556 -0.021 0.000 0.297 123 H C 2.201 177.380 175.328 -0.248 0.000 1.075 123 H CA 0.976 56.749 56.048 -0.457 0.000 1.342 123 H CB -0.488 29.025 29.762 -0.416 0.000 1.395 123 H HN 0.440 nan 8.280 nan 0.000 0.530 124 Y N 1.017 120.926 120.300 -0.651 0.000 2.181 124 Y HA -0.222 4.317 4.550 -0.018 0.000 0.288 124 Y C 2.979 178.711 175.900 -0.279 0.000 1.146 124 Y CA 0.812 58.625 58.100 -0.479 0.000 1.164 124 Y CB -0.003 38.185 38.460 -0.453 0.000 0.982 124 Y HN 0.310 nan 8.280 nan 0.000 0.515 125 V N -0.423 119.464 119.914 -0.045 0.000 2.548 125 V HA -0.226 3.879 4.120 -0.025 0.000 0.249 125 V C 1.712 177.793 176.094 -0.022 0.000 1.055 125 V CA 1.650 63.929 62.300 -0.035 0.000 1.065 125 V CB -0.304 31.509 31.823 -0.016 0.000 0.681 125 V HN 0.429 nan 8.190 nan 0.000 0.462 126 Q N -0.294 119.513 119.800 0.011 0.000 2.079 126 Q HA -0.172 4.153 4.340 -0.025 0.000 0.200 126 Q C 2.298 178.329 176.000 0.052 0.000 0.974 126 Q CA 2.152 58.015 55.803 0.100 0.000 0.840 126 Q CB -0.285 28.592 28.738 0.231 0.000 0.898 126 Q HN 0.763 nan 8.270 nan 0.000 0.430 127 M N 0.507 120.055 119.600 -0.087 0.000 2.108 127 M HA -0.205 4.260 4.480 -0.025 0.000 0.261 127 M C 2.105 178.202 176.300 -0.338 0.000 1.066 127 M CA 1.797 56.829 55.300 -0.448 0.000 1.107 127 M CB -0.141 32.004 32.600 -0.759 0.000 1.356 127 M HN 0.216 nan 8.290 nan 0.000 0.406 128 A N 0.858 123.559 122.820 -0.197 0.000 1.865 128 A HA -0.174 4.131 4.320 -0.025 0.000 0.217 128 A C 1.989 179.526 177.584 -0.079 0.000 1.191 128 A CA 2.006 53.963 52.037 -0.134 0.000 0.623 128 A CB -1.087 17.854 19.000 -0.099 0.000 0.826 128 A HN 0.643 nan 8.150 nan 0.000 0.444 129 I N -0.368 120.174 120.570 -0.047 0.000 2.226 129 I HA -0.266 3.889 4.170 -0.025 0.000 0.245 129 I C 2.313 178.417 176.117 -0.021 0.000 1.100 129 I CA 1.404 62.685 61.300 -0.032 0.000 1.374 129 I CB -0.358 37.630 38.000 -0.020 0.000 1.057 129 I HN 0.313 nan 8.210 nan 0.000 0.413 130 I N 0.632 121.223 120.570 0.036 0.000 2.286 130 I HA -0.280 3.875 4.170 -0.025 0.000 0.248 130 I C 2.439 178.596 176.117 0.067 0.000 1.115 130 I CA 1.451 62.804 61.300 0.089 0.000 1.392 130 I CB -0.356 37.828 38.000 0.306 0.000 1.065 130 I HN 0.169 nan 8.210 nan 0.000 0.418 131 K N 0.625 121.069 120.400 0.074 0.000 2.148 131 K HA -0.103 4.203 4.320 -0.025 0.000 0.204 131 K C 2.081 178.662 176.600 -0.032 0.000 1.050 131 K CA 1.113 57.428 56.287 0.046 0.000 0.942 131 K CB -0.078 32.431 32.500 0.014 0.000 0.724 131 K HN 0.313 nan 8.250 nan 0.000 0.446 132 L N -0.109 121.086 121.223 -0.047 0.000 2.141 132 L HA -0.093 4.232 4.340 -0.025 0.000 0.209 132 L C 2.467 179.286 176.870 -0.085 0.000 1.094 132 L CA 1.104 55.909 54.840 -0.059 0.000 0.763 132 L CB -0.659 41.367 42.059 -0.055 0.000 0.908 132 L HN 0.339 nan 8.230 nan 0.000 0.437 133 G N -0.338 108.402 108.800 -0.101 0.000 2.418 133 G HA2 -0.264 3.681 3.960 -0.025 0.000 0.217 133 G HA3 -0.264 3.681 3.960 -0.025 0.000 0.217 133 G C 1.772 176.532 174.900 -0.232 0.000 1.158 133 G CA 0.797 45.813 45.100 -0.141 0.000 0.771 133 G HN 0.459 nan 8.290 nan 0.000 0.545 134 A N 0.498 123.129 122.820 -0.316 0.000 1.902 134 A HA 0.061 4.366 4.320 -0.025 0.000 0.217 134 A C 2.375 179.799 177.584 -0.266 0.000 1.181 134 A CA 1.379 53.083 52.037 -0.556 0.000 0.623 134 A CB -0.504 18.236 19.000 -0.434 0.000 0.818 134 A HN 0.370 nan 8.150 nan 0.000 0.443 135 L N -0.876 120.266 121.223 -0.134 0.000 2.187 135 L HA -0.148 4.178 4.340 -0.025 0.000 0.213 135 L C 2.430 179.263 176.870 -0.061 0.000 1.100 135 L CA 1.861 56.662 54.840 -0.066 0.000 0.765 135 L CB -0.228 41.803 42.059 -0.047 0.000 0.904 135 L HN 0.380 nan 8.230 nan 0.000 0.437 136 T N -1.194 113.310 114.554 -0.084 0.000 3.067 136 T HA 0.091 4.426 4.350 -0.025 0.000 0.261 136 T C 1.048 175.722 174.700 -0.043 0.000 1.110 136 T CA 0.921 62.985 62.100 -0.059 0.000 1.113 136 T CB 0.086 68.916 68.868 -0.063 0.000 0.917 136 T HN 0.667 nan 8.240 nan 0.000 0.499 137 G N 1.140 109.898 108.800 -0.070 0.000 2.135 137 G HA2 -0.175 3.770 3.960 -0.025 0.000 0.183 137 G HA3 -0.175 3.770 3.960 -0.025 0.000 0.183 137 G C 0.132 175.051 174.900 0.032 0.000 1.004 137 G CA -0.005 45.094 45.100 -0.000 0.000 0.677 137 G HN 0.486 nan 8.290 nan 0.000 0.512 138 T N 0.708 115.211 114.554 -0.085 0.000 2.815 138 T HA 0.611 4.946 4.350 -0.025 0.000 0.289 138 T C -0.834 173.781 174.700 -0.142 0.000 1.000 138 T CA -0.270 61.844 62.100 0.023 0.000 0.958 138 T CB 1.207 70.067 68.868 -0.014 0.000 0.944 138 T HN 0.246 nan 8.240 nan 0.000 0.442 139 Y N 1.224 121.642 120.300 0.197 0.000 2.446 139 Y HA 0.624 5.160 4.550 -0.023 0.000 0.338 139 Y C 0.085 176.041 175.900 0.093 0.000 1.055 139 Y CA -1.033 57.096 58.100 0.048 0.000 1.101 139 Y CB 1.510 39.907 38.460 -0.106 0.000 1.221 139 Y HN 0.304 nan 8.280 nan 0.000 0.460 140 V N 3.160 123.119 119.914 0.075 0.000 2.459 140 V HA 0.354 4.460 4.120 -0.025 0.000 0.295 140 V C -1.250 174.836 176.094 -0.013 0.000 1.029 140 V CA -1.162 61.194 62.300 0.092 0.000 0.874 140 V CB 0.953 32.798 31.823 0.036 0.000 0.985 140 V HN 0.531 nan 8.190 nan 0.000 0.438 141 Y N 2.286 122.703 120.300 0.195 0.000 2.364 141 Y HA 0.353 4.889 4.550 -0.023 0.000 0.340 141 Y C 1.153 177.159 175.900 0.176 0.000 0.975 141 Y CA -0.965 57.251 58.100 0.193 0.000 1.089 141 Y CB 1.270 39.840 38.460 0.185 0.000 1.192 141 Y HN 0.617 nan 8.280 nan 0.000 0.454 142 N N 1.669 120.572 118.700 0.340 0.000 2.094 142 N HA -0.269 4.456 4.740 -0.025 0.000 0.191 142 N C 1.888 177.550 175.510 0.254 0.000 1.023 142 N CA 2.186 55.398 53.050 0.268 0.000 0.857 142 N CB -0.185 38.417 38.487 0.192 0.000 1.013 142 N HN 0.839 nan 8.380 nan 0.000 0.426 143 H N -0.564 118.620 119.070 0.190 0.000 2.521 143 H HA 0.007 4.548 4.556 -0.025 0.000 0.286 143 H C 1.709 177.124 175.328 0.145 0.000 1.034 143 H CA 0.807 56.939 56.048 0.140 0.000 1.278 143 H CB -0.283 29.542 29.762 0.105 0.000 1.386 143 H HN 0.327 nan 8.280 nan 0.000 0.567 144 L N 1.013 122.054 121.223 -0.303 0.000 2.286 144 L HA 0.068 4.393 4.340 -0.025 0.000 0.203 144 L C 0.563 177.452 176.870 0.030 0.000 1.068 144 L CA 1.252 55.974 54.840 -0.196 0.000 0.811 144 L CB 0.319 42.267 42.059 -0.184 0.000 0.989 144 L HN 0.329 nan 8.230 nan 0.000 0.467 145 T N -2.158 112.468 114.554 0.120 0.000 3.209 145 T HA 0.382 4.717 4.350 -0.025 0.000 0.366 145 T C -2.708 172.215 174.700 0.372 0.000 1.293 145 T CA -1.844 60.376 62.100 0.200 0.000 1.417 145 T CB 0.907 69.837 68.868 0.103 0.000 1.013 145 T HN -0.242 nan 8.240 nan 0.000 0.572 146 P HA 0.020 nan 4.420 nan 0.000 0.259 146 P C 1.373 178.734 177.300 0.101 0.000 1.163 146 P CA -0.116 63.089 63.100 0.175 0.000 0.760 146 P CB 0.482 32.248 31.700 0.110 0.000 0.762 147 L N 3.854 125.019 121.223 -0.097 0.000 2.187 147 L HA -0.197 4.128 4.340 -0.025 0.000 0.213 147 L C 2.341 178.878 176.870 -0.555 0.000 1.100 147 L CA 1.637 56.100 54.840 -0.628 0.000 0.765 147 L CB -0.808 40.960 42.059 -0.486 0.000 0.904 147 L HN 0.517 nan 8.230 nan 0.000 0.437 148 R N -0.361 119.997 120.500 -0.237 0.000 2.293 148 R HA -0.129 4.196 4.340 -0.025 0.000 0.219 148 R C 0.823 177.058 176.300 -0.108 0.000 1.091 148 R CA 1.301 57.308 56.100 -0.156 0.000 1.004 148 R CB -0.388 29.868 30.300 -0.074 0.000 0.865 148 R HN 0.365 nan 8.270 nan 0.000 0.469 149 D N -0.138 120.220 120.400 -0.069 0.000 2.366 149 D HA -0.017 4.609 4.640 -0.025 0.000 0.205 149 D C 1.241 177.641 176.300 0.167 0.000 1.022 149 D CA 0.684 54.732 54.000 0.080 0.000 0.868 149 D CB 0.151 41.069 40.800 0.197 0.000 0.953 149 D HN 0.613 nan 8.370 nan 0.000 0.514 150 W N -0.160 121.151 121.300 0.018 0.000 1.868 150 W HA 0.497 5.140 4.660 -0.028 0.000 0.203 150 W C -0.223 176.321 176.519 0.040 0.000 0.857 150 W CA -0.448 56.910 57.345 0.022 0.000 0.992 150 W CB -0.124 29.345 29.460 0.016 0.000 0.847 150 W HN -0.207 nan 8.180 nan 0.000 0.579 151 A N 2.641 125.056 122.820 -0.675 0.000 2.388 151 A HA 0.317 4.623 4.320 -0.025 0.000 0.257 151 A C -0.409 177.079 177.584 -0.160 0.000 1.095 151 A CA -0.174 51.527 52.037 -0.560 0.000 0.791 151 A CB -0.116 18.335 19.000 -0.914 0.000 1.029 151 A HN 0.389 nan 8.150 nan 0.000 0.489 152 H N 1.831 120.841 119.070 -0.099 0.000 2.790 152 H HA 0.088 4.632 4.556 -0.020 0.000 0.358 152 H C 1.084 176.343 175.328 -0.116 0.000 1.103 152 H CA 0.151 56.164 56.048 -0.059 0.000 1.426 152 H CB 0.630 30.400 29.762 0.012 0.000 1.424 152 H HN 0.696 nan 8.280 nan 0.000 0.599 153 N N 2.662 121.093 118.700 -0.449 0.000 2.334 153 N HA -0.120 4.605 4.740 -0.025 0.000 0.187 153 N C 1.634 177.070 175.510 -0.123 0.000 1.016 153 N CA 1.292 54.176 53.050 -0.276 0.000 0.879 153 N CB -0.201 38.089 38.487 -0.328 0.000 0.965 153 N HN 0.812 nan 8.380 nan 0.000 0.438 154 G N 0.024 108.874 108.800 0.083 0.000 2.838 154 G HA2 0.039 3.984 3.960 -0.025 0.000 0.210 154 G HA3 0.039 3.984 3.960 -0.025 0.000 0.210 154 G C 1.498 176.429 174.900 0.052 0.000 1.153 154 G CA -0.333 44.712 45.100 -0.090 0.000 0.778 154 G HN 0.170 nan 8.290 nan 0.000 0.539 155 L N -0.001 121.307 121.223 0.141 0.000 2.021 155 L HA -0.122 4.203 4.340 -0.025 0.000 0.215 155 L C 2.917 179.878 176.870 0.153 0.000 1.074 155 L CA 1.449 56.396 54.840 0.178 0.000 0.760 155 L CB -0.143 41.987 42.059 0.117 0.000 0.889 155 L HN 0.210 nan 8.230 nan 0.000 0.433 156 R N -0.258 120.274 120.500 0.053 0.000 2.241 156 R HA -0.152 4.174 4.340 -0.025 0.000 0.224 156 R C 1.592 177.924 176.300 0.054 0.000 1.101 156 R CA 1.118 57.237 56.100 0.032 0.000 0.995 156 R CB -0.038 30.250 30.300 -0.019 0.000 0.870 156 R HN 0.443 nan 8.270 nan 0.000 0.463 157 D N -0.349 120.091 120.400 0.067 0.000 2.234 157 D HA -0.074 4.551 4.640 -0.025 0.000 0.205 157 D C 1.519 177.898 176.300 0.132 0.000 0.962 157 D CA 0.938 54.982 54.000 0.072 0.000 0.855 157 D CB 0.231 41.059 40.800 0.048 0.000 0.951 157 D HN 0.290 nan 8.370 nan 0.000 0.500 158 L N 0.253 121.598 121.223 0.203 0.000 2.253 158 L HA 0.221 4.547 4.340 -0.025 0.000 0.205 158 L C 1.209 178.308 176.870 0.382 0.000 1.078 158 L CA -0.047 54.969 54.840 0.293 0.000 0.805 158 L CB -0.182 42.065 42.059 0.314 0.000 0.963 158 L HN -0.168 nan 8.230 nan 0.000 0.459 159 A N 0.151 123.145 122.820 0.291 0.000 2.440 159 A HA 0.242 4.547 4.320 -0.025 0.000 0.251 159 A C 0.976 178.551 177.584 -0.014 0.000 1.089 159 A CA -0.112 51.928 52.037 0.005 0.000 0.779 159 A CB 0.817 19.738 19.000 -0.130 0.000 1.022 159 A HN 0.003 nan 8.150 nan 0.000 0.492 160 V N 1.466 121.339 119.914 -0.068 0.000 3.354 160 V HA 0.382 4.487 4.120 -0.025 0.000 0.258 160 V C 1.041 177.103 176.094 -0.054 0.000 1.159 160 V CA 1.840 64.122 62.300 -0.030 0.000 1.125 160 V CB -0.620 31.197 31.823 -0.010 0.000 0.774 160 V HN 1.229 nan 8.190 nan 0.000 0.464 161 A N -0.733 122.026 122.820 -0.102 0.000 2.586 161 A HA 0.598 4.903 4.320 -0.025 0.000 0.291 161 A C -0.495 177.026 177.584 -0.104 0.000 1.062 161 A CA 0.367 52.356 52.037 -0.080 0.000 0.666 161 A CB 1.536 20.494 19.000 -0.070 0.000 1.281 161 A HN 0.583 nan 8.150 nan 0.000 0.421 162 V N -2.555 117.331 119.914 -0.048 0.000 3.276 162 V HA 0.540 4.645 4.120 -0.025 0.000 0.319 162 V C -0.358 175.760 176.094 0.039 0.000 1.476 162 V CA 0.081 62.372 62.300 -0.015 0.000 1.097 162 V CB 0.475 32.313 31.823 0.024 0.000 0.988 162 V HN 0.572 nan 8.190 nan 0.000 0.473 163 E N 3.069 123.281 120.200 0.021 0.000 3.666 163 E HA 0.404 4.739 4.350 -0.025 0.000 0.230 163 E C -2.650 173.958 176.600 0.014 0.000 1.235 163 E CA -0.770 55.706 56.400 0.127 0.000 1.096 163 E CB 1.815 31.621 29.700 0.177 0.000 1.287 163 E HN 0.585 nan 8.360 nan 0.000 0.406 164 P HA 0.296 nan 4.420 nan 0.000 0.297 164 P C 0.169 177.350 177.300 -0.200 0.000 1.307 164 P CA -0.632 62.187 63.100 -0.469 0.000 0.773 164 P CB 1.217 32.412 31.700 -0.841 0.000 1.265 165 V N 1.006 120.836 119.914 -0.140 0.000 2.446 165 V HA 0.209 4.315 4.120 -0.025 0.000 0.276 165 V C 0.744 176.646 176.094 -0.319 0.000 1.030 165 V CA 0.190 62.377 62.300 -0.188 0.000 1.033 165 V CB 0.156 31.944 31.823 -0.058 0.000 0.993 165 V HN 0.439 nan 8.190 nan 0.000 0.477 166 V N 2.528 122.145 119.914 -0.495 0.000 3.078 166 V HA 0.663 4.768 4.120 -0.025 0.000 0.311 166 V C -0.586 175.096 176.094 -0.686 0.000 1.138 166 V CA -0.726 61.299 62.300 -0.458 0.000 1.007 166 V CB 2.216 33.969 31.823 -0.117 0.000 1.045 166 V HN 0.475 nan 8.190 nan 0.000 0.432 167 F N 0.913 120.900 119.950 0.062 0.000 2.735 167 F HA 0.702 5.219 4.527 -0.017 0.000 0.308 167 F C 0.764 176.590 175.800 0.044 0.000 1.112 167 F CA 0.078 58.110 58.000 0.054 0.000 1.235 167 F CB 0.789 39.823 39.000 0.056 0.000 1.027 167 F HN 0.696 nan 8.300 nan 0.000 0.528 168 S N 0.111 115.896 115.700 0.142 0.000 2.570 168 S HA 0.712 5.167 4.470 -0.025 0.000 0.270 168 S C -0.217 174.415 174.600 0.053 0.000 1.149 168 S CA -0.688 57.573 58.200 0.102 0.000 0.837 168 S CB 0.954 64.221 63.200 0.112 0.000 1.124 168 S HN 0.304 nan 8.310 nan 0.000 0.465 169 R N 1.887 122.411 120.500 0.040 0.000 2.566 169 R HA 0.417 4.742 4.340 -0.025 0.000 0.273 169 R C 0.076 176.385 176.300 0.016 0.000 0.981 169 R CA 1.078 57.190 56.100 0.021 0.000 1.091 169 R CB -0.793 29.519 30.300 0.019 0.000 0.924 169 R HN 0.786 nan 8.270 nan 0.000 0.411 170 M N 2.050 121.649 119.600 -0.001 0.000 2.267 170 M HA 0.529 4.994 4.480 -0.025 0.000 0.289 170 M C 0.125 176.413 176.300 -0.020 0.000 1.043 170 M CA -0.180 55.113 55.300 -0.011 0.000 0.928 170 M CB 2.046 34.628 32.600 -0.030 0.000 1.613 170 M HN 0.966 nan 8.290 nan 0.000 0.450 171 E N 1.984 122.173 120.200 -0.019 0.000 2.415 171 E HA 0.359 4.694 4.350 -0.025 0.000 0.262 171 E C -0.908 175.674 176.600 -0.029 0.000 1.038 171 E CA 0.030 56.418 56.400 -0.019 0.000 0.921 171 E CB 0.601 30.292 29.700 -0.015 0.000 0.950 171 E HN 0.666 nan 8.360 nan 0.000 0.438 172 T N 3.414 117.954 114.554 -0.023 0.000 2.809 172 T HA 0.438 4.773 4.350 -0.025 0.000 0.296 172 T C -0.536 174.153 174.700 -0.018 0.000 1.015 172 T CA -0.429 61.656 62.100 -0.024 0.000 0.954 172 T CB 0.205 69.061 68.868 -0.019 0.000 0.950 172 T HN 0.460 nan 8.240 nan 0.000 0.450 173 K N 2.904 123.292 120.400 -0.021 0.000 2.208 173 K HA 0.677 4.982 4.320 -0.025 0.000 0.247 173 K C -0.882 175.714 176.600 -0.008 0.000 0.953 173 K CA -0.891 55.388 56.287 -0.014 0.000 0.837 173 K CB 2.023 34.512 32.500 -0.018 0.000 1.131 173 K HN 0.390 nan 8.250 nan 0.000 0.431 174 L N 4.176 125.400 121.223 0.001 0.000 2.305 174 L HA 0.582 4.907 4.340 -0.025 0.000 0.284 174 L C -0.179 176.704 176.870 0.021 0.000 1.013 174 L CA -0.839 54.006 54.840 0.009 0.000 0.819 174 L CB 0.791 42.857 42.059 0.010 0.000 1.227 174 L HN 0.568 nan 8.230 nan 0.000 0.417 175 I N -0.719 119.870 120.570 0.032 0.000 2.740 175 I HA 0.740 4.895 4.170 -0.025 0.000 0.303 175 I C -0.680 175.491 176.117 0.090 0.000 1.044 175 I CA -0.413 60.924 61.300 0.062 0.000 1.064 175 I CB 2.578 40.613 38.000 0.058 0.000 1.249 175 I HN 0.384 nan 8.210 nan 0.000 0.433 176 T N 3.819 118.449 114.554 0.125 0.000 3.077 176 T HA 0.325 4.660 4.350 -0.025 0.000 0.359 176 T C -1.501 173.318 174.700 0.198 0.000 1.108 176 T CA -0.132 62.042 62.100 0.122 0.000 1.170 176 T CB 0.039 68.949 68.868 0.070 0.000 1.045 176 T HN 0.712 nan 8.240 nan 0.000 0.505 177 W N 2.103 123.408 121.300 0.008 0.000 3.022 177 W HA 0.718 5.364 4.660 -0.024 0.000 0.335 177 W C -0.321 176.207 176.519 0.015 0.000 1.133 177 W CA -0.177 57.176 57.345 0.013 0.000 1.219 177 W CB 1.780 31.248 29.460 0.015 0.000 1.409 177 W HN 0.811 nan 8.180 nan 0.000 0.507 178 G N 0.982 109.355 108.800 -0.712 0.000 2.495 178 G HA2 0.433 4.378 3.960 -0.025 0.000 0.294 178 G HA3 0.433 4.378 3.960 -0.025 0.000 0.294 178 G C -0.007 174.390 174.900 -0.839 0.000 1.397 178 G CA -0.122 44.615 45.100 -0.605 0.000 0.790 178 G HN 1.019 nan 8.290 nan 0.000 0.486 179 A N -0.473 122.064 122.820 -0.471 0.000 1.986 179 A HA -0.019 4.286 4.320 -0.025 0.000 0.220 179 A C 1.753 179.168 177.584 -0.281 0.000 1.171 179 A CA 2.491 54.327 52.037 -0.335 0.000 0.640 179 A CB -0.421 18.486 19.000 -0.154 0.000 0.811 179 A HN 0.556 nan 8.150 nan 0.000 0.451 180 D N -1.030 119.220 120.400 -0.250 0.000 2.183 180 D HA -0.056 4.569 4.640 -0.025 0.000 0.203 180 D C 1.469 177.653 176.300 -0.193 0.000 0.969 180 D CA 1.754 55.648 54.000 -0.177 0.000 0.842 180 D CB -0.169 40.553 40.800 -0.129 0.000 0.957 180 D HN 0.448 nan 8.370 nan 0.000 0.484 181 T N 0.177 114.552 114.554 -0.299 0.000 3.015 181 T HA 0.243 4.578 4.350 -0.025 0.000 0.250 181 T C 0.927 175.454 174.700 -0.290 0.000 1.057 181 T CA -0.064 61.883 62.100 -0.255 0.000 1.066 181 T CB 0.477 69.210 68.868 -0.224 0.000 0.959 181 T HN 0.099 nan 8.240 nan 0.000 0.488 182 A N 1.703 124.216 122.820 -0.512 0.000 2.548 182 A HA 0.601 4.906 4.320 -0.025 0.000 0.247 182 A C 0.442 178.011 177.584 -0.025 0.000 1.067 182 A CA -0.015 51.856 52.037 -0.277 0.000 0.757 182 A CB -0.287 18.510 19.000 -0.337 0.000 0.996 182 A HN 0.551 nan 8.150 nan 0.000 0.504 183 A N 1.907 124.787 122.820 0.100 0.000 2.527 183 A HA 0.595 4.900 4.320 -0.025 0.000 0.293 183 A C -0.107 177.542 177.584 0.107 0.000 1.117 183 A CA -0.493 51.592 52.037 0.080 0.000 0.723 183 A CB 0.535 19.569 19.000 0.058 0.000 1.313 183 A HN 1.058 nan 8.150 nan 0.000 0.411 184 C N 0.371 119.716 119.300 0.075 0.000 2.634 184 C HA 0.480 4.925 4.460 -0.025 0.000 0.417 184 C C 1.761 176.792 174.990 0.067 0.000 1.334 184 C CA 1.789 60.847 59.018 0.066 0.000 1.829 184 C CB -0.342 27.426 27.740 0.046 0.000 2.665 184 C HN 2.102 nan 8.230 nan 0.000 0.614 185 G N 2.547 111.384 108.800 0.062 0.000 2.238 185 G HA2 -0.140 3.805 3.960 -0.025 0.000 0.217 185 G HA3 -0.140 3.805 3.960 -0.025 0.000 0.217 185 G C -0.389 174.550 174.900 0.065 0.000 0.996 185 G CA 0.014 45.147 45.100 0.055 0.000 0.632 185 G HN 0.674 nan 8.290 nan 0.000 0.503 186 D N 0.397 120.856 120.400 0.098 0.000 2.264 186 D HA 0.653 5.278 4.640 -0.025 0.000 0.249 186 D C 0.389 176.724 176.300 0.059 0.000 1.070 186 D CA 0.245 54.308 54.000 0.106 0.000 0.912 186 D CB 1.381 42.326 40.800 0.242 0.000 1.193 186 D HN 0.307 nan 8.370 nan 0.000 0.427 187 I N 2.688 123.262 120.570 0.006 0.000 2.468 187 I HA 0.186 4.341 4.170 -0.025 0.000 0.284 187 I C -0.723 175.362 176.117 -0.053 0.000 1.038 187 I CA -0.678 60.620 61.300 -0.005 0.000 1.083 187 I CB 1.612 39.610 38.000 -0.003 0.000 1.223 187 I HN 0.040 nan 8.210 nan 0.000 0.443 188 I N 5.419 125.969 120.570 -0.033 0.000 2.307 188 I HA 0.210 4.365 4.170 -0.025 0.000 0.289 188 I C 0.616 176.764 176.117 0.052 0.000 1.021 188 I CA -0.280 60.978 61.300 -0.069 0.000 1.224 188 I CB 0.136 38.092 38.000 -0.073 0.000 1.376 188 I HN 0.724 nan 8.210 nan 0.000 0.470 189 N N 5.132 123.793 118.700 -0.065 0.000 2.714 189 N HA -0.242 4.484 4.740 -0.025 0.000 0.252 189 N C 1.084 176.593 175.510 -0.001 0.000 1.014 189 N CA 0.535 53.518 53.050 -0.113 0.000 0.735 189 N CB -0.612 37.642 38.487 -0.389 0.000 0.924 189 N HN 1.118 nan 8.380 nan 0.000 0.540 190 G N -1.252 107.562 108.800 0.024 0.000 2.195 190 G HA2 -0.298 3.648 3.960 -0.025 0.000 0.246 190 G HA3 -0.298 3.648 3.960 -0.025 0.000 0.246 190 G C -0.040 174.898 174.900 0.063 0.000 0.984 190 G CA 0.324 45.449 45.100 0.043 0.000 0.633 190 G HN 0.345 nan 8.290 nan 0.000 0.525 191 L N 1.307 122.585 121.223 0.092 0.000 2.356 191 L HA 0.465 4.790 4.340 -0.025 0.000 0.277 191 L C -2.346 174.539 176.870 0.026 0.000 0.996 191 L CA -2.382 52.483 54.840 0.042 0.000 0.822 191 L CB 2.305 44.359 42.059 -0.007 0.000 1.256 191 L HN -0.158 nan 8.230 nan 0.000 0.413 192 P HA 0.023 nan 4.420 nan 0.000 0.268 192 P C -0.394 176.922 177.300 0.028 0.000 1.204 192 P CA -0.194 62.918 63.100 0.020 0.000 0.768 192 P CB 0.647 32.352 31.700 0.009 0.000 0.842 193 V N 3.468 123.422 119.914 0.066 0.000 2.555 193 V HA 0.044 4.149 4.120 -0.025 0.000 0.286 193 V C 1.193 177.323 176.094 0.060 0.000 1.044 193 V CA 1.077 63.437 62.300 0.100 0.000 1.026 193 V CB 0.671 32.610 31.823 0.193 0.000 0.981 193 V HN 0.630 nan 8.190 nan 0.000 0.480 194 S N 2.378 118.097 115.700 0.032 0.000 2.741 194 S HA 0.611 5.066 4.470 -0.025 0.000 0.245 194 S C 0.356 174.977 174.600 0.035 0.000 1.083 194 S CA 0.523 58.728 58.200 0.009 0.000 0.873 194 S CB 0.946 64.116 63.200 -0.049 0.000 0.814 194 S HN 0.973 nan 8.310 nan 0.000 0.476 195 A N 1.080 123.938 122.820 0.064 0.000 2.557 195 A HA 0.828 5.134 4.320 -0.025 0.000 0.292 195 A C -1.332 176.438 177.584 0.310 0.000 1.139 195 A CA -0.728 51.411 52.037 0.170 0.000 0.665 195 A CB 1.260 20.380 19.000 0.199 0.000 1.285 195 A HN 0.184 nan 8.150 nan 0.000 0.433 196 R N 0.172 120.892 120.500 0.367 0.000 2.725 196 R HA 0.746 5.071 4.340 -0.025 0.000 0.277 196 R C -1.245 175.114 176.300 0.099 0.000 0.987 196 R CA -0.606 55.661 56.100 0.279 0.000 0.901 196 R CB 1.672 32.024 30.300 0.087 0.000 1.207 196 R HN 0.768 nan 8.270 nan 0.000 0.463 197 R N 3.059 123.421 120.500 -0.229 0.000 2.984 197 R HA 0.245 4.570 4.340 -0.025 0.000 0.252 197 R C -0.292 175.776 176.300 -0.387 0.000 1.842 197 R CA 0.676 56.421 56.100 -0.591 0.000 1.389 197 R CB 0.768 30.108 30.300 -1.600 0.000 1.454 197 R HN 1.010 nan 8.270 nan 0.000 0.578 198 G N 2.736 111.406 108.800 -0.218 0.000 2.536 198 G HA2 -0.338 3.607 3.960 -0.025 0.000 0.277 198 G HA3 -0.338 3.607 3.960 -0.025 0.000 0.277 198 G C 0.249 175.085 174.900 -0.107 0.000 1.155 198 G CA 0.082 45.091 45.100 -0.151 0.000 0.960 198 G HN 0.488 nan 8.290 nan 0.000 0.544 199 Q N 1.900 121.649 119.800 -0.085 0.000 2.360 199 Q HA 0.235 4.560 4.340 -0.025 0.000 0.202 199 Q C 0.759 176.756 176.000 -0.006 0.000 0.915 199 Q CA 0.626 56.400 55.803 -0.047 0.000 0.943 199 Q CB 0.430 29.148 28.738 -0.032 0.000 1.064 199 Q HN 0.761 nan 8.270 nan 0.000 0.511 200 E N 0.743 120.939 120.200 -0.006 0.000 2.249 200 E HA 0.410 4.745 4.350 -0.025 0.000 0.280 200 E C -0.385 176.374 176.600 0.264 0.000 1.016 200 E CA -0.228 56.248 56.400 0.125 0.000 0.830 200 E CB 1.512 31.292 29.700 0.134 0.000 1.081 200 E HN 0.069 nan 8.360 nan 0.000 0.395 201 I N 3.107 123.860 120.570 0.305 0.000 2.474 201 I HA 0.263 4.418 4.170 -0.025 0.000 0.294 201 I C -0.776 175.493 176.117 0.253 0.000 1.005 201 I CA -1.084 60.398 61.300 0.304 0.000 1.113 201 I CB 1.334 39.475 38.000 0.235 0.000 1.289 201 I HN 0.280 nan 8.210 nan 0.000 0.436 202 L N 7.069 128.366 121.223 0.123 0.000 2.295 202 L HA 0.579 4.904 4.340 -0.025 0.000 0.285 202 L C -0.996 175.818 176.870 -0.094 0.000 1.035 202 L CA -0.077 54.651 54.840 -0.187 0.000 0.806 202 L CB 1.083 42.789 42.059 -0.588 0.000 1.214 202 L HN 0.423 nan 8.230 nan 0.000 0.426 203 L N 4.991 126.136 121.223 -0.129 0.000 2.334 203 L HA 0.915 5.240 4.340 -0.025 0.000 0.273 203 L C 0.541 177.331 176.870 -0.134 0.000 1.013 203 L CA -0.436 54.343 54.840 -0.102 0.000 0.816 203 L CB 1.518 43.492 42.059 -0.142 0.000 1.278 203 L HN 0.870 nan 8.230 nan 0.000 0.431 204 G N 2.588 111.333 108.800 -0.092 0.000 2.710 204 G HA2 -0.127 3.818 3.960 -0.025 0.000 0.668 204 G HA3 -0.127 3.818 3.960 -0.025 0.000 0.668 204 G C -3.030 171.815 174.900 -0.092 0.000 1.320 204 G CA -1.279 43.769 45.100 -0.088 0.000 0.860 204 G HN 0.412 nan 8.290 nan 0.000 0.538 205 P HA 0.383 nan 4.420 nan 0.000 0.262 205 P C 0.528 177.761 177.300 -0.112 0.000 1.182 205 P CA 1.043 64.098 63.100 -0.076 0.000 0.761 205 P CB 0.821 32.485 31.700 -0.060 0.000 0.795 206 A N 2.611 125.372 122.820 -0.097 0.000 2.345 206 A HA 0.111 4.416 4.320 -0.025 0.000 0.225 206 A C 0.048 177.583 177.584 -0.081 0.000 1.243 206 A CA -0.059 51.903 52.037 -0.126 0.000 0.875 206 A CB -0.679 18.270 19.000 -0.085 0.000 0.929 206 A HN 0.439 nan 8.150 nan 0.000 0.502 207 D N 0.201 120.565 120.400 -0.060 0.000 2.450 207 D HA 0.388 5.013 4.640 -0.025 0.000 0.247 207 D C 1.296 177.576 176.300 -0.034 0.000 1.162 207 D CA 1.678 55.657 54.000 -0.035 0.000 0.879 207 D CB 0.362 41.145 40.800 -0.028 0.000 1.163 207 D HN 0.406 nan 8.370 nan 0.000 0.472 208 G N 2.341 111.135 108.800 -0.011 0.000 2.148 208 G HA2 -0.307 3.638 3.960 -0.025 0.000 0.254 208 G HA3 -0.307 3.638 3.960 -0.025 0.000 0.254 208 G C 0.921 175.829 174.900 0.013 0.000 0.981 208 G CA 0.171 45.272 45.100 0.002 0.000 0.670 208 G HN 0.395 nan 8.290 nan 0.000 0.528 209 M N 0.064 119.669 119.600 0.009 0.000 2.534 209 M HA 0.133 4.598 4.480 -0.025 0.000 0.263 209 M C 2.806 179.226 176.300 0.200 0.000 1.152 209 M CA 1.487 56.815 55.300 0.046 0.000 1.145 209 M CB -0.686 31.818 32.600 -0.160 0.000 1.333 209 M HN 0.626 nan 8.290 nan 0.000 0.477 210 V N -1.055 118.944 119.914 0.142 0.000 2.568 210 V HA -0.161 3.944 4.120 -0.025 0.000 0.253 210 V C 2.245 178.409 176.094 0.116 0.000 1.072 210 V CA 2.019 64.407 62.300 0.146 0.000 1.084 210 V CB -1.950 29.926 31.823 0.089 0.000 0.676 210 V HN 0.523 nan 8.190 nan 0.000 0.469 211 S N 0.071 115.829 115.700 0.096 0.000 2.555 211 S HA 0.004 4.459 4.470 -0.025 0.000 0.230 211 S C 1.575 176.226 174.600 0.085 0.000 0.978 211 S CA 0.809 59.051 58.200 0.071 0.000 0.934 211 S CB -0.465 62.766 63.200 0.052 0.000 0.766 211 S HN 0.759 nan 8.310 nan 0.000 0.533 212 K N 0.266 120.754 120.400 0.145 0.000 2.373 212 K HA 0.380 4.685 4.320 -0.025 0.000 0.202 212 K C 1.057 177.718 176.600 0.102 0.000 1.025 212 K CA 0.333 56.714 56.287 0.157 0.000 1.115 212 K CB 0.613 33.262 32.500 0.248 0.000 0.858 212 K HN 0.463 nan 8.250 nan 0.000 0.525 213 G N 0.782 109.622 108.800 0.067 0.000 2.211 213 G HA2 -0.185 3.760 3.960 -0.025 0.000 0.201 213 G HA3 -0.185 3.760 3.960 -0.025 0.000 0.201 213 G C -0.445 174.359 174.900 -0.160 0.000 0.997 213 G CA -0.705 44.346 45.100 -0.083 0.000 0.652 213 G HN 0.156 nan 8.290 nan 0.000 0.500 214 W N 1.405 122.702 121.300 -0.004 0.000 2.215 214 W HA 0.710 5.355 4.660 -0.025 0.000 0.342 214 W C 1.064 177.581 176.519 -0.005 0.000 1.237 214 W CA -0.212 57.130 57.345 -0.004 0.000 1.283 214 W CB 0.528 29.986 29.460 -0.002 0.000 1.131 214 W HN 0.349 nan 8.180 nan 0.000 0.606 215 R N 2.485 123.124 120.500 0.231 0.000 2.480 215 R HA 0.567 4.892 4.340 -0.025 0.000 0.306 215 R C -1.151 175.230 176.300 0.136 0.000 0.958 215 R CA -0.798 55.381 56.100 0.131 0.000 0.861 215 R CB 0.718 31.054 30.300 0.059 0.000 1.171 215 R HN 0.575 nan 8.270 nan 0.000 0.445 216 L N 4.360 125.642 121.223 0.098 0.000 2.485 216 L HA 0.111 4.436 4.340 -0.025 0.000 0.275 216 L C 0.441 177.348 176.870 0.061 0.000 1.207 216 L CA 0.041 54.925 54.840 0.074 0.000 0.855 216 L CB 0.186 42.275 42.059 0.050 0.000 1.114 216 L HN 0.542 nan 8.230 nan 0.000 0.485 217 L N 0.000 121.258 121.223 0.059 0.000 2.949 217 L HA 0.000 4.325 4.340 -0.025 0.000 0.249 217 L CA 0.000 54.869 54.840 0.048 0.000 0.813 217 L CB 0.000 42.093 42.059 0.057 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502