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_G 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 0.000 174.647 174.600 0.079 0.000 1.055 2 S CA 0.000 58.248 58.200 0.081 0.000 1.107 2 S CB 0.000 63.250 63.200 0.083 0.000 0.593 3 H N 1.817 120.901 119.070 0.025 0.000 2.456 3 H HA 0.261 4.817 4.556 -0.000 0.000 0.296 3 H C 1.010 176.342 175.328 0.006 0.000 1.079 3 H CA 1.765 57.821 56.048 0.013 0.000 1.322 3 H CB 0.008 29.776 29.762 0.011 0.000 1.388 3 H HN 0.231 nan 8.280 nan 0.000 0.538 95 A N 1.608 124.377 122.820 -0.084 0.000 2.462 95 A HA -0.199 4.121 4.320 -0.000 0.000 0.294 95 A C 0.184 177.756 177.584 -0.020 0.000 1.461 95 A CA 1.405 53.391 52.037 -0.084 0.000 0.765 95 A CB -1.420 17.533 19.000 -0.079 0.000 1.071 95 A HN 0.273 nan 8.150 nan 0.000 0.401 96 S N -1.149 114.545 115.700 -0.010 0.000 2.565 96 S HA 0.686 5.156 4.470 -0.000 0.000 0.290 96 S C 1.141 175.735 174.600 -0.010 0.000 1.150 96 S CA -0.413 57.791 58.200 0.006 0.000 1.058 96 S CB 0.753 63.968 63.200 0.025 0.000 1.032 96 S HN 0.558 nan 8.310 nan 0.000 0.510 97 L N 3.368 124.582 121.223 -0.015 0.000 2.418 97 L HA 0.278 4.618 4.340 -0.000 0.000 0.218 97 L C 0.002 176.861 176.870 -0.018 0.000 1.125 97 L CA 0.472 55.302 54.840 -0.018 0.000 0.835 97 L CB -0.200 41.846 42.059 -0.022 0.000 0.953 97 L HN 0.424 nan 8.230 nan 0.000 0.454 98 L N 0.827 122.038 121.223 -0.021 0.000 2.307 98 L HA 0.247 4.587 4.340 -0.000 0.000 0.284 98 L C 0.666 177.522 176.870 -0.024 0.000 1.023 98 L CA -0.294 54.531 54.840 -0.026 0.000 0.810 98 L CB 1.791 43.827 42.059 -0.039 0.000 1.231 98 L HN 0.001 nan 8.230 nan 0.000 0.423 99 K N 3.594 123.980 120.400 -0.024 0.000 3.192 99 K HA 0.306 4.626 4.320 -0.000 0.000 0.269 99 K C -1.193 175.384 176.600 -0.039 0.000 1.270 99 K CA -0.118 56.156 56.287 -0.021 0.000 1.249 99 K CB -0.031 32.462 32.500 -0.012 0.000 1.528 99 K HN 0.400 nan 8.250 nan 0.000 0.360 100 V N 2.197 122.076 119.914 -0.059 0.000 2.769 100 V HA 0.358 4.478 4.120 -0.000 0.000 0.312 100 V C -2.313 173.689 176.094 -0.154 0.000 1.061 100 V CA -2.413 59.825 62.300 -0.103 0.000 0.931 100 V CB 1.677 33.435 31.823 -0.109 0.000 1.010 100 V HN 0.441 nan 8.190 nan 0.000 0.433 101 P HA 0.034 nan 4.420 nan 0.000 0.267 101 P C 0.163 177.153 177.300 -0.517 0.000 1.200 101 P CA 0.115 62.925 63.100 -0.483 0.000 0.772 101 P CB 0.364 31.543 31.700 -0.869 0.000 0.855 102 Y N 4.584 124.632 120.300 -0.420 0.000 2.040 102 Y HA -0.323 4.227 4.550 -0.000 0.000 0.275 102 Y C 1.918 177.748 175.900 -0.117 0.000 1.171 102 Y CA 1.844 59.860 58.100 -0.139 0.000 1.123 102 Y CB -1.339 37.186 38.460 0.108 0.000 0.963 102 Y HN 0.387 nan 8.280 nan 0.000 0.493 103 F N -1.609 118.192 119.950 -0.249 0.000 2.161 103 F HA -0.158 4.369 4.527 0.000 0.000 0.300 103 F C 2.145 177.794 175.800 -0.250 0.000 1.089 103 F CA 1.091 58.902 58.000 -0.315 0.000 1.282 103 F CB -1.558 37.390 39.000 -0.086 0.000 1.010 103 F HN -0.106 nan 8.300 nan 0.000 0.485 104 V N 0.707 120.367 119.914 -0.423 0.000 2.453 104 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 104 V C 2.573 178.525 176.094 -0.236 0.000 1.048 104 V CA 1.638 63.784 62.300 -0.257 0.000 1.049 104 V CB -0.721 30.939 31.823 -0.271 0.000 0.672 104 V HN 0.291 nan 8.190 nan 0.000 0.457 105 R N -0.381 119.951 120.500 -0.282 0.000 2.081 105 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 105 R C 2.277 178.435 176.300 -0.237 0.000 1.131 105 R CA 1.344 57.315 56.100 -0.216 0.000 0.960 105 R CB -0.458 29.741 30.300 -0.167 0.000 0.856 105 R HN 0.391 nan 8.270 nan 0.000 0.436 106 V N 0.891 120.600 119.914 -0.341 0.000 2.295 106 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 106 V C 2.930 178.869 176.094 -0.257 0.000 1.049 106 V CA 2.438 64.543 62.300 -0.325 0.000 1.024 106 V CB -0.870 30.694 31.823 -0.431 0.000 0.648 106 V HN 0.540 nan 8.190 nan 0.000 0.447 107 Q N 0.008 119.685 119.800 -0.205 0.000 2.170 107 Q HA -0.150 4.190 4.340 -0.000 0.000 0.203 107 Q C 2.285 178.200 176.000 -0.142 0.000 0.976 107 Q CA 2.119 57.831 55.803 -0.151 0.000 0.858 107 Q CB -1.467 27.218 28.738 -0.089 0.000 0.907 107 Q HN 0.705 nan 8.270 nan 0.000 0.433 108 G N 0.077 108.793 108.800 -0.141 0.000 2.394 108 G HA2 0.021 3.981 3.960 -0.000 0.000 0.215 108 G HA3 0.021 3.981 3.960 -0.000 0.000 0.215 108 G C 1.626 176.451 174.900 -0.126 0.000 1.165 108 G CA 1.021 46.052 45.100 -0.115 0.000 0.784 108 G HN 0.504 nan 8.290 nan 0.000 0.535 109 L N 0.693 121.819 121.223 -0.161 0.000 1.994 109 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 109 L C 2.678 179.422 176.870 -0.210 0.000 1.071 109 L CA 1.445 56.183 54.840 -0.170 0.000 0.745 109 L CB -0.489 41.454 42.059 -0.193 0.000 0.892 109 L HN 0.179 nan 8.230 nan 0.000 0.431 110 L N -0.711 120.326 121.223 -0.310 0.000 2.265 110 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 110 L C 3.003 179.764 176.870 -0.182 0.000 1.117 110 L CA 1.137 55.727 54.840 -0.417 0.000 0.782 110 L CB -0.933 40.733 42.059 -0.655 0.000 0.914 110 L HN 0.373 nan 8.230 nan 0.000 0.441 111 R N 0.679 121.107 120.500 -0.121 0.000 2.090 111 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 111 R C 1.847 178.134 176.300 -0.023 0.000 1.110 111 R CA 1.363 57.434 56.100 -0.049 0.000 0.973 111 R CB -1.235 29.037 30.300 -0.047 0.000 0.869 111 R HN 0.330 nan 8.270 nan 0.000 0.440 112 I N 0.026 120.571 120.570 -0.042 0.000 2.252 112 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 112 I C 2.465 178.591 176.117 0.014 0.000 1.102 112 I CA 1.173 62.462 61.300 -0.019 0.000 1.385 112 I CB -0.362 37.616 38.000 -0.035 0.000 1.064 112 I HN 0.338 nan 8.210 nan 0.000 0.414 113 C N 0.927 120.236 119.300 0.014 0.000 2.413 113 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 113 C C 3.201 178.292 174.990 0.169 0.000 1.265 113 C CA 0.854 59.935 59.018 0.106 0.000 1.752 113 C CB -1.263 26.560 27.740 0.138 0.000 1.998 113 C HN 0.600 nan 8.230 nan 0.000 0.489 114 A N 0.609 123.512 122.820 0.140 0.000 1.940 114 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 114 A C 2.039 179.690 177.584 0.112 0.000 1.176 114 A CA 1.533 53.661 52.037 0.152 0.000 0.631 114 A CB -0.649 18.417 19.000 0.111 0.000 0.814 114 A HN 0.657 nan 8.150 nan 0.000 0.446 115 L N -1.446 119.825 121.223 0.080 0.000 2.261 115 L HA -0.181 4.159 4.340 -0.000 0.000 0.216 115 L C 2.459 179.375 176.870 0.077 0.000 1.114 115 L CA 1.022 55.901 54.840 0.063 0.000 0.777 115 L CB -0.363 41.721 42.059 0.042 0.000 0.910 115 L HN 0.463 nan 8.230 nan 0.000 0.440 116 A N -0.925 121.956 122.820 0.102 0.000 2.430 116 A HA 0.061 4.381 4.320 -0.000 0.000 0.243 116 A C 2.163 179.853 177.584 0.177 0.000 1.254 116 A CA -0.269 51.837 52.037 0.116 0.000 0.914 116 A CB -0.232 18.824 19.000 0.094 0.000 0.998 116 A HN 0.227 nan 8.150 nan 0.000 0.515 117 R N 0.499 121.102 120.500 0.171 0.000 2.117 117 R HA -0.124 4.216 4.340 -0.000 0.000 0.243 117 R C 0.614 177.000 176.300 0.143 0.000 1.143 117 R CA 1.567 57.771 56.100 0.173 0.000 0.968 117 R CB 0.064 30.437 30.300 0.122 0.000 0.863 117 R HN 0.163 nan 8.270 nan 0.000 0.444 118 K N 0.502 120.969 120.400 0.113 0.000 2.414 118 K HA 0.176 4.495 4.320 -0.000 0.000 0.204 118 K C 0.428 177.091 176.600 0.105 0.000 1.026 118 K CA -0.086 56.238 56.287 0.062 0.000 1.108 118 K CB 0.584 33.098 32.500 0.023 0.000 0.855 118 K HN 0.366 nan 8.250 nan 0.000 0.517 119 I N -2.001 118.668 120.570 0.166 0.000 2.664 119 I HA 0.551 4.721 4.170 -0.000 0.000 0.308 119 I C 0.071 176.296 176.117 0.180 0.000 0.984 119 I CA -1.175 60.204 61.300 0.133 0.000 1.213 119 I CB 1.377 39.434 38.000 0.095 0.000 1.379 119 I HN -0.175 nan 8.210 nan 0.000 0.501 120 A N 3.677 126.574 122.820 0.129 0.000 2.488 120 A HA 0.462 4.782 4.320 -0.000 0.000 0.249 120 A C 1.278 178.928 177.584 0.109 0.000 1.083 120 A CA 0.478 52.595 52.037 0.133 0.000 0.768 120 A CB -0.642 18.416 19.000 0.096 0.000 1.017 120 A HN 1.879 nan 8.150 nan 0.000 0.496 121 G N 1.641 110.500 108.800 0.097 0.000 2.184 121 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.264 121 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.264 121 G C 1.368 176.219 174.900 -0.081 0.000 0.975 121 G CA 0.994 46.139 45.100 0.075 0.000 0.642 121 G HN 1.904 nan 8.290 nan 0.000 0.536 122 G N 0.914 109.614 108.800 -0.166 0.000 2.469 122 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 122 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 122 G C 1.443 176.186 174.900 -0.262 0.000 1.136 122 G CA 1.996 47.000 45.100 -0.160 0.000 0.759 122 G HN 1.056 nan 8.290 nan 0.000 0.562 123 H N -1.344 117.186 119.070 -0.900 0.000 2.462 123 H HA 0.020 4.576 4.556 0.000 0.000 0.292 123 H C 2.002 177.175 175.328 -0.258 0.000 1.049 123 H CA 0.950 56.722 56.048 -0.459 0.000 1.334 123 H CB -0.932 28.566 29.762 -0.441 0.000 1.404 123 H HN 0.543 nan 8.280 nan 0.000 0.544 124 Y N 0.942 120.882 120.300 -0.601 0.000 2.220 124 Y HA -0.119 4.431 4.550 0.000 0.000 0.291 124 Y C 2.891 178.631 175.900 -0.267 0.000 1.129 124 Y CA 0.796 58.618 58.100 -0.463 0.000 1.161 124 Y CB 0.164 38.380 38.460 -0.407 0.000 0.997 124 Y HN 0.017 nan 8.280 nan 0.000 0.522 125 V N 0.256 120.154 119.914 -0.028 0.000 2.295 125 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 125 V C 2.024 178.106 176.094 -0.020 0.000 1.049 125 V CA 1.941 64.229 62.300 -0.020 0.000 1.024 125 V CB -0.735 31.091 31.823 0.005 0.000 0.648 125 V HN 0.452 nan 8.190 nan 0.000 0.447 126 Q N -0.723 119.088 119.800 0.018 0.000 2.124 126 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 126 Q C 2.263 178.275 176.000 0.019 0.000 0.977 126 Q CA 2.062 57.921 55.803 0.094 0.000 0.850 126 Q CB -0.305 28.577 28.738 0.241 0.000 0.901 126 Q HN 0.676 nan 8.270 nan 0.000 0.429 127 M N 0.360 119.874 119.600 -0.143 0.000 2.108 127 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 127 M C 2.057 178.089 176.300 -0.447 0.000 1.066 127 M CA 1.796 56.748 55.300 -0.581 0.000 1.107 127 M CB -0.099 32.009 32.600 -0.820 0.000 1.356 127 M HN 0.212 nan 8.290 nan 0.000 0.406 128 A N 0.666 123.340 122.820 -0.242 0.000 1.898 128 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 128 A C 1.983 179.505 177.584 -0.103 0.000 1.181 128 A CA 1.684 53.624 52.037 -0.163 0.000 0.620 128 A CB -0.952 17.980 19.000 -0.114 0.000 0.819 128 A HN 0.622 nan 8.150 nan 0.000 0.442 129 I N -0.270 120.260 120.570 -0.067 0.000 2.179 129 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 129 I C 2.269 178.363 176.117 -0.037 0.000 1.088 129 I CA 1.446 62.720 61.300 -0.043 0.000 1.357 129 I CB -0.315 37.673 38.000 -0.020 0.000 1.051 129 I HN 0.293 nan 8.210 nan 0.000 0.409 130 I N 0.489 121.061 120.570 0.004 0.000 2.361 130 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 130 I C 2.393 178.536 176.117 0.043 0.000 1.133 130 I CA 1.376 62.712 61.300 0.059 0.000 1.413 130 I CB -0.324 37.833 38.000 0.262 0.000 1.073 130 I HN 0.183 nan 8.210 nan 0.000 0.424 131 K N 0.240 120.650 120.400 0.016 0.000 2.103 131 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 131 K C 2.050 178.624 176.600 -0.044 0.000 1.052 131 K CA 1.000 57.294 56.287 0.011 0.000 0.945 131 K CB -0.073 32.411 32.500 -0.027 0.000 0.722 131 K HN 0.114 nan 8.250 nan 0.000 0.443 132 L N 0.499 121.688 121.223 -0.058 0.000 2.017 132 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 132 L C 2.317 179.136 176.870 -0.086 0.000 1.073 132 L CA 1.794 56.595 54.840 -0.064 0.000 0.745 132 L CB -0.931 41.093 42.059 -0.060 0.000 0.894 132 L HN 0.244 nan 8.230 nan 0.000 0.432 133 G N -1.372 107.369 108.800 -0.099 0.000 2.442 133 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 133 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 133 G C 1.644 176.414 174.900 -0.216 0.000 1.141 133 G CA 0.815 45.834 45.100 -0.136 0.000 0.763 133 G HN 0.540 nan 8.290 nan 0.000 0.554 134 A N 0.406 123.065 122.820 -0.269 0.000 1.972 134 A HA 0.144 4.464 4.320 -0.000 0.000 0.219 134 A C 2.390 179.830 177.584 -0.239 0.000 1.169 134 A CA 1.061 52.823 52.037 -0.459 0.000 0.635 134 A CB -0.321 18.465 19.000 -0.357 0.000 0.810 134 A HN 0.366 nan 8.150 nan 0.000 0.446 135 L N -1.013 120.135 121.223 -0.125 0.000 2.141 135 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 135 L C 2.523 179.354 176.870 -0.065 0.000 1.094 135 L CA 1.564 56.363 54.840 -0.067 0.000 0.763 135 L CB -0.502 41.528 42.059 -0.048 0.000 0.908 135 L HN 0.311 nan 8.230 nan 0.000 0.437 136 T N -0.915 113.586 114.554 -0.088 0.000 3.055 136 T HA 0.044 4.394 4.350 -0.000 0.000 0.265 136 T C 1.203 175.870 174.700 -0.056 0.000 1.111 136 T CA 1.021 63.080 62.100 -0.068 0.000 1.118 136 T CB 0.018 68.840 68.868 -0.075 0.000 0.909 136 T HN 0.632 nan 8.240 nan 0.000 0.501 137 G N 1.350 110.098 108.800 -0.086 0.000 2.140 137 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.211 137 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.211 137 G C 0.121 175.028 174.900 0.011 0.000 1.013 137 G CA 0.002 45.093 45.100 -0.016 0.000 0.705 137 G HN 0.479 nan 8.290 nan 0.000 0.508 138 T N 0.546 115.029 114.554 -0.119 0.000 2.833 138 T HA 0.587 4.937 4.350 -0.000 0.000 0.297 138 T C -0.769 173.836 174.700 -0.158 0.000 1.015 138 T CA -0.276 61.822 62.100 -0.005 0.000 0.963 138 T CB 1.050 69.894 68.868 -0.041 0.000 0.955 138 T HN 0.254 nan 8.240 nan 0.000 0.449 139 Y N 1.275 121.688 120.300 0.188 0.000 2.420 139 Y HA 0.645 5.195 4.550 -0.000 0.000 0.334 139 Y C 0.156 176.110 175.900 0.089 0.000 1.094 139 Y CA -0.905 57.225 58.100 0.050 0.000 1.126 139 Y CB 1.640 40.048 38.460 -0.087 0.000 1.217 139 Y HN 0.380 nan 8.280 nan 0.000 0.462 140 V N 4.250 124.213 119.914 0.081 0.000 2.459 140 V HA 0.518 4.638 4.120 -0.000 0.000 0.295 140 V C -1.772 174.340 176.094 0.030 0.000 1.029 140 V CA -0.746 61.615 62.300 0.103 0.000 0.874 140 V CB 0.816 32.646 31.823 0.011 0.000 0.985 140 V HN 0.637 nan 8.190 nan 0.000 0.438 141 Y N 4.928 125.349 120.300 0.201 0.000 2.364 141 Y HA 0.385 4.935 4.550 -0.000 0.000 0.340 141 Y C 1.318 177.325 175.900 0.179 0.000 0.975 141 Y CA -0.441 57.777 58.100 0.196 0.000 1.089 141 Y CB 1.590 40.158 38.460 0.179 0.000 1.192 141 Y HN 0.719 nan 8.280 nan 0.000 0.454 142 N N 1.589 120.500 118.700 0.353 0.000 2.104 142 N HA -0.262 4.478 4.740 -0.000 0.000 0.190 142 N C 1.784 177.443 175.510 0.250 0.000 1.024 142 N CA 1.664 54.881 53.050 0.279 0.000 0.853 142 N CB -0.065 38.543 38.487 0.202 0.000 1.008 142 N HN 0.924 nan 8.380 nan 0.000 0.424 143 H N 0.205 119.387 119.070 0.187 0.000 2.521 143 H HA -0.017 4.539 4.556 -0.000 0.000 0.286 143 H C 1.837 177.241 175.328 0.127 0.000 1.034 143 H CA 0.598 56.723 56.048 0.129 0.000 1.278 143 H CB -0.243 29.573 29.762 0.090 0.000 1.386 143 H HN 0.336 nan 8.280 nan 0.000 0.567 144 L N 0.932 121.960 121.223 -0.325 0.000 2.286 144 L HA 0.080 4.420 4.340 -0.000 0.000 0.203 144 L C 0.604 177.482 176.870 0.012 0.000 1.068 144 L CA 1.146 55.862 54.840 -0.207 0.000 0.811 144 L CB 0.310 42.243 42.059 -0.210 0.000 0.989 144 L HN 0.282 nan 8.230 nan 0.000 0.467 145 T N -1.854 112.769 114.554 0.115 0.000 3.141 145 T HA 0.411 4.761 4.350 -0.000 0.000 0.377 145 T C -2.704 172.237 174.700 0.401 0.000 1.258 145 T CA -1.963 60.264 62.100 0.213 0.000 1.263 145 T CB 0.865 69.807 68.868 0.123 0.000 1.066 145 T HN -0.237 nan 8.240 nan 0.000 0.546 146 P HA 0.067 nan 4.420 nan 0.000 0.261 146 P C 1.410 178.766 177.300 0.092 0.000 1.183 146 P CA -0.252 62.961 63.100 0.187 0.000 0.761 146 P CB 0.513 32.277 31.700 0.107 0.000 0.785 147 L N 3.067 124.226 121.223 -0.107 0.000 2.129 147 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 147 L C 2.395 178.925 176.870 -0.567 0.000 1.087 147 L CA 1.516 55.958 54.840 -0.663 0.000 0.757 147 L CB -0.698 41.078 42.059 -0.470 0.000 0.896 147 L HN 0.542 nan 8.230 nan 0.000 0.434 148 R N 0.612 120.965 120.500 -0.245 0.000 2.200 148 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 148 R C 1.006 177.232 176.300 -0.124 0.000 1.127 148 R CA 1.574 57.578 56.100 -0.161 0.000 0.989 148 R CB -0.057 30.199 30.300 -0.074 0.000 0.869 148 R HN 0.451 nan 8.270 nan 0.000 0.459 149 D N -1.208 119.145 120.400 -0.078 0.000 2.360 149 D HA -0.043 4.597 4.640 -0.000 0.000 0.210 149 D C 1.147 177.541 176.300 0.157 0.000 1.047 149 D CA 0.579 54.617 54.000 0.064 0.000 0.854 149 D CB 0.144 41.047 40.800 0.170 0.000 0.936 149 D HN 0.555 nan 8.370 nan 0.000 0.514 150 W N -0.420 120.897 121.300 0.029 0.000 1.904 150 W HA 0.453 5.113 4.660 0.000 0.000 0.179 150 W C -0.277 176.274 176.519 0.054 0.000 0.832 150 W CA -0.460 56.907 57.345 0.036 0.000 0.958 150 W CB -0.180 29.302 29.460 0.038 0.000 0.765 150 W HN -0.171 nan 8.180 nan 0.000 0.616 151 A N 2.799 125.165 122.820 -0.758 0.000 2.401 151 A HA 0.304 4.624 4.320 -0.000 0.000 0.259 151 A C -0.334 177.143 177.584 -0.179 0.000 1.103 151 A CA -0.124 51.554 52.037 -0.597 0.000 0.789 151 A CB -0.232 18.208 19.000 -0.933 0.000 1.035 151 A HN 0.377 nan 8.150 nan 0.000 0.491 152 H N 1.724 120.733 119.070 -0.101 0.000 2.897 152 H HA 0.043 4.599 4.556 0.000 0.000 0.347 152 H C 1.155 176.405 175.328 -0.130 0.000 1.068 152 H CA 1.043 57.051 56.048 -0.067 0.000 1.426 152 H CB 0.346 30.113 29.762 0.010 0.000 1.410 152 H HN 0.821 nan 8.280 nan 0.000 0.597 153 N N 1.956 120.411 118.700 -0.408 0.000 2.348 153 N HA -0.137 4.603 4.740 -0.000 0.000 0.185 153 N C 1.406 176.845 175.510 -0.119 0.000 1.019 153 N CA 0.750 53.647 53.050 -0.255 0.000 0.880 153 N CB 0.090 38.388 38.487 -0.314 0.000 0.965 153 N HN 0.776 nan 8.380 nan 0.000 0.437 154 G N -0.024 108.801 108.800 0.042 0.000 3.088 154 G HA2 0.001 3.961 3.960 -0.000 0.000 0.217 154 G HA3 0.001 3.961 3.960 -0.000 0.000 0.217 154 G C 1.229 176.155 174.900 0.044 0.000 1.159 154 G CA -0.267 44.734 45.100 -0.164 0.000 0.760 154 G HN 0.096 nan 8.290 nan 0.000 0.550 155 L N 0.602 121.911 121.223 0.143 0.000 2.083 155 L HA 0.070 4.410 4.340 -0.000 0.000 0.209 155 L C 2.610 179.576 176.870 0.159 0.000 1.083 155 L CA 1.331 56.291 54.840 0.200 0.000 0.752 155 L CB -0.117 42.033 42.059 0.152 0.000 0.899 155 L HN 0.023 nan 8.230 nan 0.000 0.433 156 R N -0.185 120.351 120.500 0.061 0.000 2.193 156 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 156 R C 1.528 177.864 176.300 0.059 0.000 1.110 156 R CA 1.155 57.276 56.100 0.035 0.000 0.988 156 R CB -0.664 29.631 30.300 -0.009 0.000 0.871 156 R HN 0.517 nan 8.270 nan 0.000 0.458 157 D N 0.135 120.586 120.400 0.085 0.000 2.289 157 D HA -0.011 4.629 4.640 -0.000 0.000 0.207 157 D C 1.924 178.310 176.300 0.144 0.000 0.966 157 D CA 0.558 54.614 54.000 0.093 0.000 0.868 157 D CB 0.246 41.097 40.800 0.084 0.000 0.943 157 D HN 0.202 nan 8.370 nan 0.000 0.514 158 L N 0.473 121.824 121.223 0.214 0.000 2.168 158 L HA 0.159 4.499 4.340 -0.000 0.000 0.203 158 L C 1.273 178.356 176.870 0.354 0.000 1.078 158 L CA 0.041 55.066 54.840 0.308 0.000 0.780 158 L CB -0.267 42.012 42.059 0.366 0.000 0.939 158 L HN -0.147 nan 8.230 nan 0.000 0.451 159 A N -0.024 122.925 122.820 0.215 0.000 2.462 159 A HA 0.238 4.558 4.320 -0.000 0.000 0.243 159 A C 0.949 178.486 177.584 -0.079 0.000 1.076 159 A CA -0.156 51.788 52.037 -0.156 0.000 0.773 159 A CB 0.811 19.638 19.000 -0.288 0.000 1.010 159 A HN 0.021 nan 8.150 nan 0.000 0.493 160 V N 1.071 120.907 119.914 -0.130 0.000 3.506 160 V HA 0.411 4.531 4.120 -0.000 0.000 0.263 160 V C 0.984 177.036 176.094 -0.070 0.000 1.203 160 V CA 1.658 63.923 62.300 -0.057 0.000 1.133 160 V CB -0.839 30.966 31.823 -0.029 0.000 0.802 160 V HN 1.254 nan 8.190 nan 0.000 0.459 161 A N -0.475 122.274 122.820 -0.119 0.000 2.586 161 A HA 0.608 4.928 4.320 -0.000 0.000 0.291 161 A C -0.552 176.970 177.584 -0.104 0.000 1.062 161 A CA 0.368 52.355 52.037 -0.083 0.000 0.666 161 A CB 1.520 20.480 19.000 -0.066 0.000 1.281 161 A HN 0.633 nan 8.150 nan 0.000 0.421 162 V N -2.477 117.415 119.914 -0.037 0.000 3.199 162 V HA 0.555 4.675 4.120 -0.000 0.000 0.331 162 V C -0.393 175.742 176.094 0.069 0.000 1.446 162 V CA 0.040 62.342 62.300 0.002 0.000 1.120 162 V CB 0.548 32.393 31.823 0.037 0.000 1.051 162 V HN 0.565 nan 8.190 nan 0.000 0.495 163 E N 3.126 123.358 120.200 0.053 0.000 3.651 163 E HA 0.415 4.765 4.350 -0.000 0.000 0.220 163 E C -2.609 174.032 176.600 0.069 0.000 1.222 163 E CA -0.837 55.667 56.400 0.175 0.000 1.114 163 E CB 1.709 31.524 29.700 0.192 0.000 1.278 163 E HN 0.602 nan 8.360 nan 0.000 0.412 164 P HA 0.287 nan 4.420 nan 0.000 0.297 164 P C 0.131 177.331 177.300 -0.167 0.000 1.307 164 P CA -0.628 62.210 63.100 -0.437 0.000 0.773 164 P CB 1.215 32.395 31.700 -0.867 0.000 1.265 165 V N 1.070 120.923 119.914 -0.102 0.000 2.415 165 V HA 0.189 4.309 4.120 -0.000 0.000 0.267 165 V C 0.732 176.688 176.094 -0.229 0.000 1.042 165 V CA 0.135 62.353 62.300 -0.137 0.000 1.000 165 V CB -0.007 31.824 31.823 0.014 0.000 1.015 165 V HN 0.398 nan 8.190 nan 0.000 0.478 166 V N 2.231 121.899 119.914 -0.409 0.000 3.040 166 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 166 V C -0.382 175.329 176.094 -0.637 0.000 1.115 166 V CA -0.704 61.403 62.300 -0.322 0.000 0.998 166 V CB 2.150 33.937 31.823 -0.061 0.000 1.042 166 V HN 0.453 nan 8.190 nan 0.000 0.433 167 F N 1.052 121.041 119.950 0.065 0.000 2.688 167 F HA 0.554 5.081 4.527 -0.000 0.000 0.310 167 F C 0.992 176.818 175.800 0.044 0.000 1.098 167 F CA 0.393 58.425 58.000 0.055 0.000 1.228 167 F CB 0.627 39.660 39.000 0.054 0.000 1.042 167 F HN 0.815 nan 8.300 nan 0.000 0.557 168 S N -0.806 114.976 115.700 0.137 0.000 2.625 168 S HA 0.444 4.914 4.470 -0.000 0.000 0.271 168 S C -0.653 173.978 174.600 0.052 0.000 1.161 168 S CA -1.248 57.009 58.200 0.095 0.000 0.820 168 S CB 1.665 64.925 63.200 0.100 0.000 1.137 168 S HN 0.154 nan 8.310 nan 0.000 0.470 169 R N 0.674 121.197 120.500 0.039 0.000 2.494 169 R HA 0.230 4.570 4.340 -0.000 0.000 0.291 169 R C -0.500 175.812 176.300 0.020 0.000 0.953 169 R CA 0.462 56.576 56.100 0.023 0.000 1.098 169 R CB -0.115 30.198 30.300 0.021 0.000 0.911 169 R HN 0.787 nan 8.270 nan 0.000 0.407 170 M N 4.021 123.624 119.600 0.005 0.000 2.327 170 M HA 0.288 4.768 4.480 -0.000 0.000 0.298 170 M C -1.087 175.205 176.300 -0.013 0.000 1.065 170 M CA -0.544 54.754 55.300 -0.003 0.000 0.916 170 M CB 2.065 34.656 32.600 -0.015 0.000 1.630 170 M HN 0.615 nan 8.290 nan 0.000 0.442 171 E N 2.005 122.197 120.200 -0.013 0.000 2.383 171 E HA 0.208 4.558 4.350 -0.000 0.000 0.264 171 E C -0.768 175.819 176.600 -0.022 0.000 1.050 171 E CA 0.025 56.417 56.400 -0.014 0.000 0.896 171 E CB 1.023 30.718 29.700 -0.010 0.000 0.982 171 E HN 0.541 nan 8.360 nan 0.000 0.424 172 T N 3.611 118.155 114.554 -0.016 0.000 2.772 172 T HA 0.292 4.642 4.350 -0.000 0.000 0.288 172 T C -0.425 174.268 174.700 -0.011 0.000 0.994 172 T CA -0.697 61.394 62.100 -0.016 0.000 0.951 172 T CB 0.610 69.470 68.868 -0.012 0.000 0.933 172 T HN 0.222 nan 8.240 nan 0.000 0.447 173 K N 3.042 123.435 120.400 -0.012 0.000 2.375 173 K HA 0.662 4.982 4.320 -0.000 0.000 0.249 173 K C -0.898 175.702 176.600 0.000 0.000 0.942 173 K CA -0.955 55.329 56.287 -0.005 0.000 0.806 173 K CB 2.425 34.921 32.500 -0.007 0.000 1.227 173 K HN 0.416 nan 8.250 nan 0.000 0.430 174 L N 2.859 124.087 121.223 0.008 0.000 2.325 174 L HA 0.688 5.028 4.340 -0.000 0.000 0.278 174 L C -0.051 176.835 176.870 0.027 0.000 1.023 174 L CA -1.122 53.727 54.840 0.015 0.000 0.811 174 L CB 0.751 42.818 42.059 0.014 0.000 1.249 174 L HN 0.628 nan 8.230 nan 0.000 0.431 175 I N -1.339 119.255 120.570 0.041 0.000 2.934 175 I HA 0.639 4.809 4.170 -0.000 0.000 0.306 175 I C -0.560 175.611 176.117 0.091 0.000 1.110 175 I CA -0.433 60.909 61.300 0.071 0.000 1.019 175 I CB 2.686 40.734 38.000 0.080 0.000 1.227 175 I HN 0.423 nan 8.210 nan 0.000 0.434 176 T N 3.133 117.758 114.554 0.118 0.000 3.585 176 T HA 0.227 4.577 4.350 -0.000 0.000 0.252 176 T C -1.205 173.584 174.700 0.148 0.000 1.382 176 T CA -0.039 62.122 62.100 0.101 0.000 1.584 176 T CB -0.402 68.499 68.868 0.054 0.000 0.892 176 T HN 0.619 nan 8.240 nan 0.000 0.671 177 W N 1.423 122.728 121.300 0.008 0.000 2.512 177 W HA 0.703 5.363 4.660 -0.000 0.000 0.335 177 W C 0.247 176.775 176.519 0.015 0.000 1.088 177 W CA 0.238 57.591 57.345 0.013 0.000 1.236 177 W CB 1.265 30.734 29.460 0.016 0.000 1.307 177 W HN 0.514 nan 8.180 nan 0.000 0.567 178 G N 1.190 109.526 108.800 -0.775 0.000 2.495 178 G HA2 0.408 4.368 3.960 -0.000 0.000 0.294 178 G HA3 0.408 4.368 3.960 -0.000 0.000 0.294 178 G C -0.049 174.334 174.900 -0.861 0.000 1.397 178 G CA -0.134 44.585 45.100 -0.635 0.000 0.790 178 G HN 0.923 nan 8.290 nan 0.000 0.486 179 A N -0.899 121.639 122.820 -0.470 0.000 1.892 179 A HA 0.137 4.457 4.320 -0.000 0.000 0.218 179 A C 2.138 179.550 177.584 -0.286 0.000 1.188 179 A CA 3.177 55.015 52.037 -0.331 0.000 0.631 179 A CB -1.300 17.606 19.000 -0.156 0.000 0.822 179 A HN 1.620 nan 8.150 nan 0.000 0.447 180 D N -2.137 118.122 120.400 -0.234 0.000 2.371 180 D HA 0.148 4.788 4.640 -0.000 0.000 0.221 180 D C 1.539 177.723 176.300 -0.192 0.000 0.986 180 D CA 1.564 55.462 54.000 -0.171 0.000 0.899 180 D CB -0.521 40.206 40.800 -0.122 0.000 0.902 180 D HN 0.448 nan 8.370 nan 0.000 0.530 181 T N -1.102 113.264 114.554 -0.314 0.000 3.004 181 T HA 0.524 4.874 4.350 -0.000 0.000 0.266 181 T C 1.240 175.741 174.700 -0.331 0.000 0.986 181 T CA 0.481 62.409 62.100 -0.288 0.000 0.902 181 T CB 0.626 69.331 68.868 -0.272 0.000 1.118 181 T HN 0.628 nan 8.240 nan 0.000 0.522 182 A N 1.536 124.063 122.820 -0.487 0.000 2.520 182 A HA 0.703 5.023 4.320 -0.000 0.000 0.235 182 A C 0.365 177.957 177.584 0.013 0.000 1.065 182 A CA 0.176 52.076 52.037 -0.228 0.000 0.764 182 A CB -0.074 18.807 19.000 -0.199 0.000 1.002 182 A HN 0.620 nan 8.150 nan 0.000 0.502 183 A N 0.678 123.591 122.820 0.154 0.000 2.605 183 A HA 0.521 4.841 4.320 -0.000 0.000 0.294 183 A C -0.361 177.300 177.584 0.128 0.000 1.062 183 A CA -0.442 51.661 52.037 0.110 0.000 0.682 183 A CB 0.118 19.165 19.000 0.077 0.000 1.278 183 A HN 1.259 nan 8.150 nan 0.000 0.410 184 C N 0.850 120.203 119.300 0.088 0.000 2.563 184 C HA 0.478 4.938 4.460 -0.000 0.000 0.411 184 C C 1.829 176.861 174.990 0.070 0.000 1.386 184 C CA 1.975 61.037 59.018 0.073 0.000 1.703 184 C CB -0.435 27.335 27.740 0.051 0.000 2.596 184 C HN 2.333 nan 8.230 nan 0.000 0.605 185 G N 2.640 111.477 108.800 0.062 0.000 2.391 185 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.204 185 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.204 185 G C -0.345 174.588 174.900 0.055 0.000 1.012 185 G CA -0.059 45.072 45.100 0.052 0.000 0.651 185 G HN 0.659 nan 8.290 nan 0.000 0.494 186 D N 0.940 121.393 120.400 0.088 0.000 2.382 186 D HA 0.562 5.202 4.640 -0.000 0.000 0.245 186 D C 0.470 176.783 176.300 0.022 0.000 1.120 186 D CA 0.493 54.537 54.000 0.073 0.000 0.890 186 D CB 1.239 42.155 40.800 0.193 0.000 1.201 186 D HN 0.387 nan 8.370 nan 0.000 0.433 187 I N 2.820 123.368 120.570 -0.037 0.000 2.439 187 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 187 I C -0.616 175.445 176.117 -0.094 0.000 1.021 187 I CA -0.778 60.499 61.300 -0.038 0.000 1.091 187 I CB 1.682 39.668 38.000 -0.023 0.000 1.242 187 I HN 0.019 nan 8.210 nan 0.000 0.439 188 I N 5.255 125.780 120.570 -0.075 0.000 2.330 188 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 188 I C 0.680 176.837 176.117 0.066 0.000 1.001 188 I CA -0.424 60.819 61.300 -0.095 0.000 1.193 188 I CB 0.480 38.400 38.000 -0.134 0.000 1.345 188 I HN 0.721 nan 8.210 nan 0.000 0.461 189 N N 5.081 123.756 118.700 -0.042 0.000 2.707 189 N HA -0.259 4.481 4.740 -0.000 0.000 0.253 189 N C 1.078 176.597 175.510 0.014 0.000 0.998 189 N CA 0.599 53.597 53.050 -0.087 0.000 0.751 189 N CB -0.541 37.733 38.487 -0.355 0.000 0.920 189 N HN 1.133 nan 8.380 nan 0.000 0.539 190 G N -1.410 107.409 108.800 0.032 0.000 2.213 190 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.236 190 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.236 190 G C -0.054 174.880 174.900 0.056 0.000 0.991 190 G CA 0.204 45.331 45.100 0.045 0.000 0.629 190 G HN 0.310 nan 8.290 nan 0.000 0.517 191 L N 1.336 122.604 121.223 0.075 0.000 2.346 191 L HA 0.533 4.873 4.340 -0.000 0.000 0.276 191 L C -2.406 174.465 176.870 0.001 0.000 1.006 191 L CA -2.422 52.428 54.840 0.017 0.000 0.817 191 L CB 2.331 44.363 42.059 -0.044 0.000 1.272 191 L HN -0.136 nan 8.230 nan 0.000 0.421 192 P HA 0.121 nan 4.420 nan 0.000 0.275 192 P C -0.589 176.720 177.300 0.014 0.000 1.228 192 P CA -0.357 62.746 63.100 0.005 0.000 0.786 192 P CB 0.920 32.623 31.700 0.004 0.000 0.927 193 V N 2.630 122.575 119.914 0.051 0.000 2.530 193 V HA 0.119 4.239 4.120 -0.000 0.000 0.282 193 V C 1.029 177.164 176.094 0.069 0.000 1.048 193 V CA 0.961 63.318 62.300 0.095 0.000 0.997 193 V CB 0.661 32.602 31.823 0.196 0.000 0.987 193 V HN 0.634 nan 8.190 nan 0.000 0.477 194 S N 2.337 118.067 115.700 0.050 0.000 2.930 194 S HA 0.576 5.046 4.470 -0.000 0.000 0.253 194 S C 0.394 175.029 174.600 0.058 0.000 1.083 194 S CA 0.542 58.762 58.200 0.033 0.000 0.836 194 S CB 0.960 64.151 63.200 -0.014 0.000 0.814 194 S HN 0.910 nan 8.310 nan 0.000 0.467 195 A N 1.179 124.047 122.820 0.080 0.000 2.552 195 A HA 0.890 5.210 4.320 -0.000 0.000 0.288 195 A C -1.086 176.675 177.584 0.295 0.000 1.193 195 A CA -0.693 51.449 52.037 0.175 0.000 0.713 195 A CB 1.440 20.561 19.000 0.203 0.000 1.305 195 A HN 0.215 nan 8.150 nan 0.000 0.424 196 R N 0.039 120.765 120.500 0.377 0.000 2.566 196 R HA 0.619 4.959 4.340 -0.000 0.000 0.271 196 R C -1.610 174.750 176.300 0.098 0.000 1.071 196 R CA -0.496 55.782 56.100 0.296 0.000 0.915 196 R CB 1.629 31.993 30.300 0.107 0.000 1.228 196 R HN 0.819 nan 8.270 nan 0.000 0.449 197 R N 3.275 123.632 120.500 -0.239 0.000 2.545 197 R HA 0.349 4.689 4.340 -0.000 0.000 0.289 197 R C -0.068 175.995 176.300 -0.395 0.000 1.327 197 R CA 0.587 56.321 56.100 -0.611 0.000 1.040 197 R CB 1.125 30.446 30.300 -1.631 0.000 1.176 197 R HN 0.978 nan 8.270 nan 0.000 0.518 198 G N 2.497 111.160 108.800 -0.228 0.000 2.536 198 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.280 198 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.280 198 G C 0.219 175.054 174.900 -0.108 0.000 1.152 198 G CA -0.014 44.993 45.100 -0.156 0.000 0.970 198 G HN 0.525 nan 8.290 nan 0.000 0.549 199 Q N 1.810 121.560 119.800 -0.083 0.000 2.320 199 Q HA 0.241 4.581 4.340 -0.000 0.000 0.201 199 Q C 0.844 176.838 176.000 -0.010 0.000 0.910 199 Q CA 0.514 56.287 55.803 -0.050 0.000 0.946 199 Q CB 0.366 29.082 28.738 -0.037 0.000 1.062 199 Q HN 0.701 nan 8.270 nan 0.000 0.503 200 E N 0.299 120.497 120.200 -0.003 0.000 2.242 200 E HA 0.483 4.833 4.350 -0.000 0.000 0.275 200 E C -0.505 176.237 176.600 0.237 0.000 1.002 200 E CA -0.473 55.999 56.400 0.120 0.000 0.841 200 E CB 1.662 31.454 29.700 0.154 0.000 1.109 200 E HN 0.045 nan 8.360 nan 0.000 0.394 201 I N 2.775 123.527 120.570 0.303 0.000 2.498 201 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 201 I C -1.034 175.232 176.117 0.247 0.000 1.032 201 I CA -0.951 60.533 61.300 0.307 0.000 1.073 201 I CB 1.616 39.767 38.000 0.252 0.000 1.251 201 I HN 0.245 nan 8.210 nan 0.000 0.426 202 L N 7.452 128.764 121.223 0.148 0.000 2.292 202 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 202 L C -0.885 175.941 176.870 -0.073 0.000 1.065 202 L CA 0.074 54.825 54.840 -0.149 0.000 0.806 202 L CB 0.783 42.570 42.059 -0.452 0.000 1.175 202 L HN 0.393 nan 8.230 nan 0.000 0.431 203 L N 5.236 126.387 121.223 -0.120 0.000 2.346 203 L HA 0.876 5.216 4.340 -0.000 0.000 0.276 203 L C 0.573 177.364 176.870 -0.132 0.000 1.006 203 L CA -0.392 54.386 54.840 -0.103 0.000 0.817 203 L CB 1.385 43.349 42.059 -0.158 0.000 1.272 203 L HN 0.849 nan 8.230 nan 0.000 0.421 204 G N 3.325 112.070 108.800 -0.091 0.000 2.610 204 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.304 204 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.304 204 G C -2.996 171.852 174.900 -0.087 0.000 1.309 204 G CA -1.247 43.802 45.100 -0.085 0.000 0.906 204 G HN 0.421 nan 8.290 nan 0.000 0.521 205 P HA 0.377 nan 4.420 nan 0.000 0.261 205 P C 0.630 177.865 177.300 -0.109 0.000 1.173 205 P CA 1.201 64.256 63.100 -0.075 0.000 0.760 205 P CB 0.884 32.546 31.700 -0.064 0.000 0.783 206 A N 2.818 125.584 122.820 -0.089 0.000 2.229 206 A HA 0.097 4.417 4.320 -0.000 0.000 0.211 206 A C 0.193 177.729 177.584 -0.080 0.000 1.193 206 A CA 0.058 52.028 52.037 -0.112 0.000 0.879 206 A CB -0.620 18.341 19.000 -0.065 0.000 0.911 206 A HN 0.497 nan 8.150 nan 0.000 0.492 207 D N 0.422 120.791 120.400 -0.052 0.000 2.730 207 D HA 0.313 4.953 4.640 -0.000 0.000 0.225 207 D C 1.282 177.562 176.300 -0.033 0.000 1.107 207 D CA 1.933 55.914 54.000 -0.031 0.000 0.837 207 D CB 0.013 40.797 40.800 -0.026 0.000 1.171 207 D HN 0.579 nan 8.370 nan 0.000 0.498 208 G N 2.166 110.960 108.800 -0.010 0.000 2.179 208 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 208 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 208 G C 0.795 175.699 174.900 0.007 0.000 1.010 208 G CA 0.314 45.414 45.100 -0.000 0.000 0.736 208 G HN 0.405 nan 8.290 nan 0.000 0.513 209 M N -0.765 118.839 119.600 0.006 0.000 2.449 209 M HA 0.182 4.662 4.480 -0.000 0.000 0.262 209 M C 2.445 178.856 176.300 0.185 0.000 1.152 209 M CA 0.655 55.977 55.300 0.036 0.000 1.104 209 M CB -0.195 32.293 32.600 -0.187 0.000 1.416 209 M HN 0.129 nan 8.290 nan 0.000 0.519 210 V N 1.105 121.094 119.914 0.124 0.000 2.828 210 V HA -0.184 3.936 4.120 -0.000 0.000 0.260 210 V C 2.017 178.180 176.094 0.115 0.000 1.101 210 V CA 1.987 64.367 62.300 0.133 0.000 1.123 210 V CB -1.323 30.547 31.823 0.078 0.000 0.704 210 V HN 0.561 nan 8.190 nan 0.000 0.493 211 S N -1.260 114.502 115.700 0.105 0.000 2.557 211 S HA 0.237 4.707 4.470 -0.000 0.000 0.223 211 S C 1.403 176.059 174.600 0.095 0.000 0.969 211 S CA 0.387 58.634 58.200 0.079 0.000 0.927 211 S CB 0.243 63.475 63.200 0.054 0.000 0.806 211 S HN 0.611 nan 8.310 nan 0.000 0.489 212 K N 0.784 121.283 120.400 0.165 0.000 2.358 212 K HA 0.674 4.994 4.320 -0.000 0.000 0.200 212 K C 1.312 177.979 176.600 0.112 0.000 1.030 212 K CA 0.312 56.709 56.287 0.184 0.000 1.097 212 K CB -0.653 32.032 32.500 0.308 0.000 0.862 212 K HN 1.065 nan 8.250 nan 0.000 0.534 213 G N -0.902 107.937 108.800 0.066 0.000 2.255 213 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.196 213 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.196 213 G C 0.011 174.815 174.900 -0.160 0.000 0.998 213 G CA -0.284 44.757 45.100 -0.098 0.000 0.656 213 G HN 0.409 nan 8.290 nan 0.000 0.490 214 W N 1.071 122.370 121.300 -0.001 0.000 2.202 214 W HA 0.685 5.345 4.660 0.000 0.000 0.332 214 W C 0.630 177.149 176.519 -0.001 0.000 1.263 214 W CA 0.502 57.847 57.345 -0.001 0.000 1.223 214 W CB 0.516 29.977 29.460 0.002 0.000 1.128 214 W HN 0.563 nan 8.180 nan 0.000 0.573 215 R N 3.153 123.781 120.500 0.214 0.000 2.562 215 R HA 0.684 5.024 4.340 -0.000 0.000 0.298 215 R C -0.764 175.615 176.300 0.133 0.000 0.961 215 R CA -0.998 55.177 56.100 0.125 0.000 0.881 215 R CB 0.385 30.720 30.300 0.058 0.000 1.159 215 R HN 0.701 nan 8.270 nan 0.000 0.450 216 L N 2.208 123.487 121.223 0.093 0.000 2.464 216 L HA 0.452 4.792 4.340 -0.000 0.000 0.264 216 L C 0.345 177.253 176.870 0.064 0.000 1.199 216 L CA -0.202 54.683 54.840 0.075 0.000 0.818 216 L CB 0.448 42.538 42.059 0.052 0.000 1.102 216 L HN 0.574 nan 8.230 nan 0.000 0.473 217 L N 0.000 121.260 121.223 0.061 0.000 2.949 217 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 217 L CA 0.000 54.871 54.840 0.052 0.000 0.813 217 L CB 0.000 42.098 42.059 0.065 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502