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 2qxb_1_B DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYK YMCNSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EENL 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.624 174.600 0.040 0.000 1.055 96 S CA 0.000 58.224 58.200 0.041 0.000 1.107 96 S CB 0.000 63.232 63.200 0.053 0.000 0.593 97 V N 1.308 121.240 119.914 0.031 0.000 2.350 97 V HA 0.771 4.891 4.120 0.000 0.000 0.276 97 V C -2.685 173.421 176.094 0.020 0.000 1.028 97 V CA -1.841 60.477 62.300 0.029 0.000 0.860 97 V CB 0.012 31.853 31.823 0.029 0.000 0.990 97 V HN 0.101 nan 8.190 nan 0.000 0.453 98 P HA 0.120 nan 4.420 nan 0.000 0.264 98 P C 0.240 177.547 177.300 0.011 0.000 1.183 98 P CA 0.499 63.605 63.100 0.010 0.000 0.763 98 P CB 0.501 32.203 31.700 0.003 0.000 0.807 99 S N 1.624 117.331 115.700 0.012 0.000 2.562 99 S HA 0.056 4.527 4.470 0.000 0.000 0.281 99 S C 0.608 175.224 174.600 0.027 0.000 1.333 99 S CA -0.235 57.975 58.200 0.016 0.000 1.052 99 S CB 0.058 63.264 63.200 0.009 0.000 0.884 99 S HN 0.580 nan 8.310 nan 0.000 0.506 100 Q N 2.605 122.425 119.800 0.032 0.000 2.084 100 Q HA 0.344 4.684 4.340 0.000 0.000 0.230 100 Q C -0.283 175.754 176.000 0.062 0.000 0.806 100 Q CA -0.525 55.304 55.803 0.044 0.000 1.083 100 Q CB 0.073 28.827 28.738 0.028 0.000 1.208 100 Q HN 0.498 nan 8.270 nan 0.000 0.462 101 K N 1.809 122.246 120.400 0.062 0.000 2.339 101 K HA 0.162 4.482 4.320 0.000 0.000 0.286 101 K C -0.670 176.002 176.600 0.121 0.000 1.050 101 K CA -0.016 56.315 56.287 0.073 0.000 0.956 101 K CB 0.801 33.329 32.500 0.046 0.000 0.990 101 K HN 0.081 nan 8.250 nan 0.000 0.475 102 T N 4.060 118.690 114.554 0.127 0.000 2.888 102 T HA -0.015 4.336 4.350 0.000 0.000 0.301 102 T C -0.850 173.994 174.700 0.239 0.000 1.001 102 T CA 0.358 62.554 62.100 0.161 0.000 1.147 102 T CB 0.070 69.007 68.868 0.115 0.000 0.931 102 T HN 0.479 nan 8.240 nan 0.000 0.541 103 Y N 2.280 122.639 120.300 0.099 0.000 2.422 103 Y HA 0.283 4.833 4.550 0.000 0.000 0.344 103 Y C 0.820 176.806 175.900 0.142 0.000 1.097 103 Y CA -0.954 57.205 58.100 0.099 0.000 1.307 103 Y CB 0.679 39.193 38.460 0.091 0.000 1.102 103 Y HN 0.681 nan 8.280 nan 0.000 0.520 104 Q N 3.956 123.676 119.800 -0.133 0.000 2.112 104 Q HA 0.159 4.499 4.340 0.000 0.000 0.206 104 Q C 1.090 176.870 176.000 -0.367 0.000 0.987 104 Q CA 1.901 57.608 55.803 -0.161 0.000 0.858 104 Q CB -0.110 28.567 28.738 -0.101 0.000 0.905 104 Q HN 1.118 nan 8.270 nan 0.000 0.420 105 G N -1.207 107.058 108.800 -0.891 0.000 2.828 105 G HA2 -0.279 3.681 3.960 0.000 0.000 0.463 105 G HA3 -0.279 3.681 3.960 0.000 0.000 0.463 105 G C 0.288 174.953 174.900 -0.392 0.000 1.394 105 G CA 0.066 44.622 45.100 -0.908 0.000 0.862 105 G HN 0.530 nan 8.290 nan 0.000 0.540 106 S N -1.378 114.089 115.700 -0.387 0.000 2.603 106 S HA 0.062 4.533 4.470 0.000 0.000 0.229 106 S C 1.272 175.523 174.600 -0.582 0.000 0.972 106 S CA 1.824 59.753 58.200 -0.452 0.000 0.935 106 S CB -0.070 62.817 63.200 -0.521 0.000 0.769 106 S HN 0.725 nan 8.310 nan 0.000 0.536 107 Y N 1.567 121.824 120.300 -0.072 0.000 2.531 107 Y HA 0.465 5.015 4.550 0.001 0.000 0.249 107 Y C 1.521 177.423 175.900 0.004 0.000 1.168 107 Y CA -1.114 56.962 58.100 -0.041 0.000 1.226 107 Y CB -0.231 38.182 38.460 -0.078 0.000 1.177 107 Y HN 0.306 nan 8.280 nan 0.000 0.527 108 G N 1.644 110.472 108.800 0.047 0.000 2.372 108 G HA2 -0.346 3.614 3.960 0.000 0.000 0.290 108 G HA3 -0.346 3.614 3.960 0.000 0.000 0.290 108 G C -0.326 174.656 174.900 0.138 0.000 0.965 108 G CA -0.013 45.116 45.100 0.049 0.000 1.263 108 G HN 0.345 nan 8.290 nan 0.000 0.498 109 F N 3.076 123.016 119.950 -0.016 0.000 2.411 109 F HA 0.726 5.253 4.527 0.000 0.000 0.355 109 F C 0.699 176.517 175.800 0.029 0.000 1.117 109 F CA -1.359 56.652 58.000 0.018 0.000 1.139 109 F CB 0.689 39.686 39.000 -0.004 0.000 1.120 109 F HN 0.581 nan 8.300 nan 0.000 0.493 110 R N 5.897 126.037 120.500 -0.600 0.000 2.799 110 R HA 0.697 5.038 4.340 0.000 0.000 0.270 110 R C -2.055 173.928 176.300 -0.530 0.000 1.010 110 R CA -1.152 54.606 56.100 -0.571 0.000 0.916 110 R CB 1.673 31.825 30.300 -0.246 0.000 1.228 110 R HN 0.680 nan 8.270 nan 0.000 0.469 111 L N 0.416 121.399 121.223 -0.399 0.000 2.344 111 L HA 0.727 5.067 4.340 0.000 0.000 0.272 111 L C 0.309 176.976 176.870 -0.337 0.000 1.035 111 L CA -0.768 53.874 54.840 -0.331 0.000 0.807 111 L CB 2.039 43.895 42.059 -0.339 0.000 1.237 111 L HN 0.954 nan 8.230 nan 0.000 0.442 112 G N 0.859 109.393 108.800 -0.443 0.000 2.574 112 G HA2 0.776 4.736 3.960 0.000 0.000 0.299 112 G HA3 0.776 4.736 3.960 0.000 0.000 0.299 112 G C -1.652 172.731 174.900 -0.861 0.000 1.298 112 G CA -0.308 44.568 45.100 -0.373 0.000 0.952 112 G HN 0.282 nan 8.290 nan 0.000 0.477 113 F N -1.021 118.769 119.950 -0.266 0.000 2.643 113 F HA 0.514 5.041 4.527 0.000 0.000 0.314 113 F C 0.078 175.674 175.800 -0.340 0.000 1.096 113 F CA -0.945 56.867 58.000 -0.312 0.000 0.953 113 F CB 1.790 40.476 39.000 -0.525 0.000 1.345 113 F HN 0.211 nan 8.300 nan 0.000 0.468 114 L N 2.775 123.980 121.223 -0.031 0.000 2.410 114 L HA 0.196 4.536 4.340 0.000 0.000 0.273 114 L C 0.020 176.821 176.870 -0.116 0.000 1.152 114 L CA -0.370 54.399 54.840 -0.119 0.000 0.855 114 L CB 0.201 42.275 42.059 0.025 0.000 1.129 114 L HN 0.511 nan 8.230 nan 0.000 0.463 115 H N 2.523 121.687 119.070 0.156 0.000 2.820 115 H HA 0.085 4.642 4.556 0.000 0.000 0.248 115 H C 0.874 176.264 175.328 0.103 0.000 1.714 115 H CA -0.115 56.014 56.048 0.134 0.000 1.334 115 H CB 0.169 29.994 29.762 0.105 0.000 1.693 115 H HN 0.635 nan 8.280 nan 0.000 0.548 116 S N 0.350 116.146 115.700 0.161 0.000 2.548 116 S HA 0.238 4.709 4.470 0.000 0.000 0.215 116 S C 1.334 175.989 174.600 0.092 0.000 0.976 116 S CA 0.034 58.304 58.200 0.117 0.000 0.908 116 S CB 0.530 63.793 63.200 0.106 0.000 0.781 116 S HN 0.826 nan 8.310 nan 0.000 0.519 117 G N 1.470 110.324 108.800 0.090 0.000 2.782 117 G HA2 -0.181 3.779 3.960 0.000 0.000 0.228 117 G HA3 -0.181 3.779 3.960 0.000 0.000 0.228 117 G C 0.180 175.091 174.900 0.018 0.000 1.372 117 G CA 0.025 45.154 45.100 0.047 0.000 0.862 117 G HN 1.057 nan 8.290 nan 0.000 0.547 118 T N -2.084 112.464 114.554 -0.010 0.000 3.228 118 T HA 0.717 5.067 4.350 0.000 0.000 0.278 118 T C 0.986 175.670 174.700 -0.027 0.000 1.014 118 T CA 1.311 63.387 62.100 -0.041 0.000 0.904 118 T CB 0.368 69.186 68.868 -0.083 0.000 1.110 118 T HN 2.195 nan 8.240 nan 0.000 0.541 119 A N 2.271 125.088 122.820 -0.004 0.000 2.483 119 A HA 0.422 4.742 4.320 0.000 0.000 0.238 119 A C 1.652 179.237 177.584 0.002 0.000 1.070 119 A CA -0.093 51.944 52.037 0.000 0.000 0.770 119 A CB 0.366 19.373 19.000 0.011 0.000 1.008 119 A HN 0.588 nan 8.150 nan 0.000 0.497 120 K N 1.249 121.649 120.400 0.001 0.000 2.281 120 K HA -0.161 4.159 4.320 0.000 0.000 0.203 120 K C 1.395 178.005 176.600 0.017 0.000 1.046 120 K CA 2.407 58.697 56.287 0.005 0.000 0.938 120 K CB -0.421 32.081 32.500 0.004 0.000 0.737 120 K HN 0.670 nan 8.250 nan 0.000 0.458 121 S N 0.278 115.991 115.700 0.021 0.000 2.527 121 S HA 0.028 4.498 4.470 0.000 0.000 0.222 121 S C 0.759 175.382 174.600 0.038 0.000 0.985 121 S CA -0.164 58.052 58.200 0.028 0.000 0.921 121 S CB -0.861 62.354 63.200 0.026 0.000 0.772 121 S HN 0.289 nan 8.310 nan 0.000 0.529 122 V N 1.952 121.890 119.914 0.040 0.000 2.673 122 V HA 0.379 4.500 4.120 0.000 0.000 0.303 122 V C 1.327 177.462 176.094 0.069 0.000 1.046 122 V CA 0.305 62.639 62.300 0.056 0.000 1.126 122 V CB 0.230 32.087 31.823 0.057 0.000 0.934 122 V HN 0.489 nan 8.190 nan 0.000 0.487 123 T N 0.168 114.772 114.554 0.083 0.000 3.037 123 T HA 0.203 4.553 4.350 0.000 0.000 0.251 123 T C 0.498 175.275 174.700 0.128 0.000 1.079 123 T CA 0.540 62.698 62.100 0.096 0.000 1.067 123 T CB -0.122 68.800 68.868 0.091 0.000 0.948 123 T HN 1.069 nan 8.240 nan 0.000 0.496 124 C N 1.108 120.491 119.300 0.138 0.000 2.931 124 C HA 0.738 5.198 4.460 0.000 0.000 0.370 124 C C -0.983 174.114 174.990 0.179 0.000 1.071 124 C CA -0.130 58.995 59.018 0.177 0.000 1.266 124 C CB 0.866 28.721 27.740 0.191 0.000 1.691 124 C HN 0.500 nan 8.230 nan 0.000 0.511 125 T N 3.771 118.457 114.554 0.221 0.000 2.932 125 T HA 0.580 4.930 4.350 0.000 0.000 0.318 125 T C -2.115 172.765 174.700 0.300 0.000 1.265 125 T CA -0.194 62.035 62.100 0.216 0.000 1.036 125 T CB 1.392 70.337 68.868 0.129 0.000 1.209 125 T HN 0.771 nan 8.240 nan 0.000 0.484 126 Y N 2.834 123.183 120.300 0.081 0.000 2.335 126 Y HA 0.657 5.207 4.550 0.000 0.000 0.338 126 Y C -0.087 175.830 175.900 0.028 0.000 0.977 126 Y CA -0.782 57.304 58.100 -0.024 0.000 1.114 126 Y CB 1.696 40.001 38.460 -0.258 0.000 1.182 126 Y HN 0.525 nan 8.280 nan 0.000 0.463 127 S N 8.219 123.586 115.700 -0.556 0.000 2.410 127 S HA 0.377 4.848 4.470 0.000 0.000 0.304 127 S C -2.140 171.915 174.600 -0.908 0.000 1.095 127 S CA -1.595 56.327 58.200 -0.464 0.000 1.089 127 S CB 1.042 64.209 63.200 -0.055 0.000 0.968 127 S HN 0.645 nan 8.310 nan 0.000 0.480 128 P HA 0.027 nan 4.420 nan 0.000 0.215 128 P C 1.415 178.599 177.300 -0.194 0.000 1.157 128 P CA 1.204 64.087 63.100 -0.362 0.000 0.859 128 P CB 0.046 31.703 31.700 -0.072 0.000 0.786 129 A N -0.821 121.915 122.820 -0.138 0.000 2.024 129 A HA -0.126 4.194 4.320 0.000 0.000 0.220 129 A C 1.965 179.509 177.584 -0.067 0.000 1.164 129 A CA 1.456 53.448 52.037 -0.074 0.000 0.643 129 A CB -1.466 17.501 19.000 -0.056 0.000 0.806 129 A HN 0.162 nan 8.150 nan 0.000 0.451 130 L N -1.637 119.524 121.223 -0.103 0.000 2.693 130 L HA 0.121 4.461 4.340 0.000 0.000 0.235 130 L C 0.795 177.619 176.870 -0.077 0.000 1.127 130 L CA 0.285 55.090 54.840 -0.059 0.000 0.914 130 L CB -0.159 41.896 42.059 -0.006 0.000 1.193 130 L HN 0.512 nan 8.230 nan 0.000 0.502 131 N N 1.991 120.599 118.700 -0.154 0.000 2.716 131 N HA -0.272 4.468 4.740 0.000 0.000 0.250 131 N C -0.160 175.374 175.510 0.040 0.000 1.033 131 N CA 0.874 53.912 53.050 -0.019 0.000 0.727 131 N CB -0.704 37.853 38.487 0.117 0.000 0.950 131 N HN 0.435 nan 8.380 nan 0.000 0.541 132 K N 0.389 120.689 120.400 -0.166 0.000 2.427 132 K HA 0.448 4.769 4.320 0.000 0.000 0.252 132 K C -0.693 175.822 176.600 -0.141 0.000 0.931 132 K CA -0.878 55.337 56.287 -0.121 0.000 0.793 132 K CB 0.981 33.349 32.500 -0.219 0.000 1.211 132 K HN 0.282 nan 8.250 nan 0.000 0.426 133 M N 4.145 123.697 119.600 -0.079 0.000 2.300 133 M HA 0.462 4.943 4.480 0.000 0.000 0.348 133 M C -1.725 174.394 176.300 -0.302 0.000 1.151 133 M CA -0.384 54.920 55.300 0.007 0.000 1.046 133 M CB 0.712 33.425 32.600 0.188 0.000 1.647 133 M HN 0.486 nan 8.290 nan 0.000 0.451 134 F N 4.771 124.749 119.950 0.048 0.000 2.449 134 F HA 0.638 5.165 4.527 0.000 0.000 0.342 134 F C -0.227 175.605 175.800 0.053 0.000 1.127 134 F CA -0.697 57.318 58.000 0.024 0.000 0.975 134 F CB 1.415 40.423 39.000 0.013 0.000 1.146 134 F HN 0.830 nan 8.300 nan 0.000 0.444 135 C N 0.848 120.249 119.300 0.167 0.000 3.173 135 C HA 0.671 5.131 4.460 0.000 0.000 0.310 135 C C -0.877 174.195 174.990 0.137 0.000 1.306 135 C CA -1.126 57.991 59.018 0.164 0.000 1.426 135 C CB 1.261 29.116 27.740 0.192 0.000 1.800 135 C HN 0.845 nan 8.230 nan 0.000 0.470 136 Q N 1.076 120.962 119.800 0.144 0.000 2.299 136 Q HA 0.443 4.784 4.340 0.000 0.000 0.246 136 Q C -0.168 175.914 176.000 0.137 0.000 0.935 136 Q CA -0.561 55.317 55.803 0.125 0.000 0.887 136 Q CB 1.241 30.043 28.738 0.107 0.000 1.223 136 Q HN 0.740 nan 8.270 nan 0.000 0.439 137 L N 2.052 123.348 121.223 0.121 0.000 2.559 137 L HA 0.087 4.428 4.340 0.000 0.000 0.274 137 L C 0.337 177.263 176.870 0.093 0.000 1.205 137 L CA 1.482 56.391 54.840 0.116 0.000 0.907 137 L CB -0.246 41.875 42.059 0.103 0.000 1.153 137 L HN 0.863 nan 8.230 nan 0.000 0.490 138 A N 2.562 125.441 122.820 0.099 0.000 2.860 138 A HA -0.183 4.137 4.320 0.000 0.000 0.267 138 A C 0.496 178.129 177.584 0.082 0.000 1.421 138 A CA 1.226 53.304 52.037 0.069 0.000 0.831 138 A CB -2.186 16.825 19.000 0.019 0.000 1.041 138 A HN 0.650 nan 8.150 nan 0.000 0.623 139 K N 0.454 120.926 120.400 0.119 0.000 2.207 139 K HA 0.519 4.839 4.320 0.000 0.000 0.255 139 K C 0.224 176.909 176.600 0.142 0.000 0.941 139 K CA -0.328 56.025 56.287 0.110 0.000 0.825 139 K CB 1.245 33.811 32.500 0.109 0.000 1.119 139 K HN 0.303 nan 8.250 nan 0.000 0.430 140 T N 1.247 115.866 114.554 0.108 0.000 2.867 140 T HA -0.121 4.229 4.350 0.000 0.000 0.290 140 T C 0.042 174.867 174.700 0.207 0.000 1.025 140 T CA 0.538 62.718 62.100 0.134 0.000 1.146 140 T CB -0.178 68.726 68.868 0.061 0.000 1.024 140 T HN 0.485 nan 8.240 nan 0.000 0.519 141 C N 8.277 127.741 119.300 0.272 0.000 2.521 141 C HA 0.430 4.891 4.460 0.000 0.000 0.291 141 C C -2.569 172.605 174.990 0.306 0.000 1.074 141 C CA -2.244 56.968 59.018 0.323 0.000 1.495 141 C CB -0.329 27.684 27.740 0.454 0.000 1.862 141 C HN 0.628 nan 8.230 nan 0.000 0.418 142 P HA 0.194 nan 4.420 nan 0.000 0.266 142 P C -0.713 176.612 177.300 0.042 0.000 1.215 142 P CA 0.406 63.570 63.100 0.105 0.000 0.763 142 P CB 0.637 32.400 31.700 0.105 0.000 0.806 143 V N 5.205 125.096 119.914 -0.038 0.000 2.604 143 V HA 0.320 4.440 4.120 0.000 0.000 0.305 143 V C -0.051 175.905 176.094 -0.230 0.000 1.043 143 V CA -0.559 61.638 62.300 -0.172 0.000 0.888 143 V CB 1.950 33.813 31.823 0.067 0.000 0.995 143 V HN 0.429 nan 8.190 nan 0.000 0.429 144 Q N 4.500 124.095 119.800 -0.341 0.000 2.312 144 Q HA 0.725 5.066 4.340 0.000 0.000 0.263 144 Q C -1.400 174.540 176.000 -0.100 0.000 0.995 144 Q CA -0.660 55.014 55.803 -0.214 0.000 0.853 144 Q CB 2.649 31.312 28.738 -0.124 0.000 1.300 144 Q HN 0.582 nan 8.270 nan 0.000 0.448 145 L N 1.758 122.946 121.223 -0.059 0.000 2.296 145 L HA 0.536 4.877 4.340 0.000 0.000 0.286 145 L C -1.143 175.755 176.870 0.048 0.000 1.023 145 L CA -0.649 54.285 54.840 0.155 0.000 0.812 145 L CB 0.614 42.882 42.059 0.348 0.000 1.223 145 L HN 0.530 nan 8.230 nan 0.000 0.421 146 W N 3.738 125.040 121.300 0.003 0.000 2.532 146 W HA 0.662 5.322 4.660 0.000 0.000 0.321 146 W C -0.462 176.101 176.519 0.073 0.000 1.037 146 W CA -0.694 56.658 57.345 0.012 0.000 1.220 146 W CB 1.919 31.342 29.460 -0.061 0.000 1.361 146 W HN 0.205 nan 8.180 nan 0.000 0.468 147 V N -0.703 119.381 119.914 0.284 0.000 3.040 147 V HA 0.542 4.662 4.120 0.000 0.000 0.312 147 V C -0.194 176.012 176.094 0.186 0.000 1.115 147 V CA -0.809 61.630 62.300 0.233 0.000 0.998 147 V CB 2.509 34.433 31.823 0.169 0.000 1.042 147 V HN 0.461 nan 8.190 nan 0.000 0.433 148 D N 0.735 121.231 120.400 0.160 0.000 2.301 148 D HA 0.187 4.827 4.640 0.000 0.000 0.206 148 D C 0.456 176.828 176.300 0.120 0.000 0.979 148 D CA 1.010 55.085 54.000 0.124 0.000 0.874 148 D CB 0.650 41.503 40.800 0.089 0.000 0.968 148 D HN 0.637 nan 8.370 nan 0.000 0.510 149 S N -0.358 115.438 115.700 0.159 0.000 2.557 149 S HA 0.300 4.771 4.470 0.000 0.000 0.291 149 S C -0.410 174.267 174.600 0.128 0.000 1.116 149 S CA -0.718 57.583 58.200 0.169 0.000 0.992 149 S CB 2.305 65.642 63.200 0.230 0.000 1.028 149 S HN -0.135 nan 8.310 nan 0.000 0.484 150 T N 5.349 119.937 114.554 0.057 0.000 2.831 150 T HA 0.146 4.497 4.350 0.000 0.000 0.291 150 T C -2.098 172.475 174.700 -0.211 0.000 0.981 150 T CA -0.147 61.939 62.100 -0.023 0.000 1.174 150 T CB -0.275 68.610 68.868 0.029 0.000 0.929 150 T HN 0.301 nan 8.240 nan 0.000 0.532 151 P HA 0.248 nan 4.420 nan 0.000 0.272 151 P C -2.390 174.649 177.300 -0.434 0.000 1.240 151 P CA -1.374 61.143 63.100 -0.972 0.000 0.791 151 P CB -0.234 30.805 31.700 -1.103 0.000 0.978 152 P HA 0.171 nan 4.420 nan 0.000 0.269 152 P C -2.357 174.889 177.300 -0.090 0.000 1.209 152 P CA -0.836 62.188 63.100 -0.127 0.000 0.776 152 P CB -0.870 30.792 31.700 -0.063 0.000 0.876 153 P HA 0.095 nan 4.420 nan 0.000 0.267 153 P C 0.902 178.190 177.300 -0.019 0.000 1.200 153 P CA 1.098 64.189 63.100 -0.015 0.000 0.772 153 P CB 0.197 31.890 31.700 -0.012 0.000 0.855 154 G N 0.735 109.530 108.800 -0.009 0.000 2.175 154 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 154 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 154 G C 0.405 175.293 174.900 -0.020 0.000 0.982 154 G CA 0.023 45.114 45.100 -0.015 0.000 0.641 154 G HN 0.610 nan 8.290 nan 0.000 0.527 155 T N 1.794 116.333 114.554 -0.025 0.000 2.926 155 T HA 0.537 4.887 4.350 0.000 0.000 0.307 155 T C 0.665 175.360 174.700 -0.008 0.000 1.059 155 T CA 0.264 62.327 62.100 -0.062 0.000 1.122 155 T CB 0.700 69.461 68.868 -0.180 0.000 0.972 155 T HN 0.478 nan 8.240 nan 0.000 0.545 156 R N 0.866 121.343 120.500 -0.038 0.000 2.795 156 R HA 0.663 5.003 4.340 0.000 0.000 0.275 156 R C -1.543 174.737 176.300 -0.034 0.000 0.981 156 R CA -0.940 55.151 56.100 -0.015 0.000 0.917 156 R CB 1.884 32.169 30.300 -0.024 0.000 1.202 156 R HN 0.331 nan 8.270 nan 0.000 0.469 157 V N 2.072 121.984 119.914 -0.002 0.000 2.409 157 V HA 0.454 4.575 4.120 0.000 0.000 0.291 157 V C 0.011 176.125 176.094 0.035 0.000 1.020 157 V CA -0.782 61.523 62.300 0.009 0.000 0.848 157 V CB 1.488 33.352 31.823 0.068 0.000 0.990 157 V HN 0.609 nan 8.190 nan 0.000 0.430 158 R N 3.238 123.759 120.500 0.036 0.000 2.589 158 R HA 0.843 5.183 4.340 0.000 0.000 0.293 158 R C -0.686 175.656 176.300 0.069 0.000 0.963 158 R CA -0.409 55.717 56.100 0.043 0.000 0.905 158 R CB 1.847 32.157 30.300 0.016 0.000 1.144 158 R HN 0.818 nan 8.270 nan 0.000 0.459 159 A N 4.944 127.797 122.820 0.055 0.000 2.343 159 A HA 0.634 4.954 4.320 0.000 0.000 0.316 159 A C -1.058 176.498 177.584 -0.046 0.000 1.104 159 A CA -0.750 51.275 52.037 -0.020 0.000 0.768 159 A CB 1.474 20.408 19.000 -0.111 0.000 1.213 159 A HN 0.803 nan 8.150 nan 0.000 0.456 160 M N 2.547 122.103 119.600 -0.073 0.000 2.421 160 M HA 0.678 5.158 4.480 0.000 0.000 0.287 160 M C -1.314 174.921 176.300 -0.109 0.000 1.183 160 M CA -0.428 54.828 55.300 -0.074 0.000 0.916 160 M CB 2.018 34.593 32.600 -0.042 0.000 1.701 160 M HN 0.996 nan 8.290 nan 0.000 0.470 161 A N 4.749 127.496 122.820 -0.121 0.000 2.337 161 A HA 0.966 5.286 4.320 0.000 0.000 0.331 161 A C -1.019 176.447 177.584 -0.196 0.000 1.137 161 A CA -0.758 51.184 52.037 -0.158 0.000 0.807 161 A CB 1.034 19.954 19.000 -0.133 0.000 1.250 161 A HN 0.995 nan 8.150 nan 0.000 0.468 162 I N -2.545 117.892 120.570 -0.221 0.000 3.006 162 I HA 0.522 4.692 4.170 0.000 0.000 0.306 162 I C -1.499 174.476 176.117 -0.237 0.000 1.250 162 I CA -1.074 60.092 61.300 -0.224 0.000 0.996 162 I CB 1.705 39.651 38.000 -0.090 0.000 1.261 162 I HN 0.625 nan 8.210 nan 0.000 0.442 163 Y N 2.500 122.790 120.300 -0.017 0.000 2.442 163 Y HA 0.152 4.703 4.550 0.000 0.000 0.330 163 Y C 1.582 177.487 175.900 0.008 0.000 1.129 163 Y CA 0.072 58.169 58.100 -0.005 0.000 1.365 163 Y CB 1.204 39.688 38.460 0.040 0.000 1.233 163 Y HN 0.639 nan 8.280 nan 0.000 0.529 164 K N 2.165 122.665 120.400 0.166 0.000 2.057 164 K HA -0.152 4.168 4.320 0.000 0.000 0.207 164 K C -0.039 176.621 176.600 0.101 0.000 1.049 164 K CA 1.023 57.363 56.287 0.089 0.000 0.931 164 K CB 0.099 32.629 32.500 0.049 0.000 0.714 164 K HN 0.717 nan 8.250 nan 0.000 0.440 165 Q N 0.813 120.698 119.800 0.142 0.000 2.311 165 Q HA -0.019 4.321 4.340 0.000 0.000 0.272 165 Q C 1.126 177.176 176.000 0.084 0.000 1.012 165 Q CA 0.039 55.908 55.803 0.111 0.000 0.891 165 Q CB 1.379 30.211 28.738 0.157 0.000 1.201 165 Q HN 0.335 nan 8.270 nan 0.000 0.391 166 S N 2.386 118.106 115.700 0.032 0.000 2.402 166 S HA -0.340 4.130 4.470 0.000 0.000 0.233 166 S C 1.345 175.928 174.600 -0.028 0.000 1.030 166 S CA 1.699 59.905 58.200 0.011 0.000 1.003 166 S CB -0.178 63.020 63.200 -0.003 0.000 0.813 166 S HN 0.687 nan 8.310 nan 0.000 0.477 167 Q N 1.129 120.870 119.800 -0.099 0.000 2.002 167 Q HA -0.143 4.198 4.340 0.000 0.000 0.204 167 Q C 1.848 177.677 176.000 -0.285 0.000 0.988 167 Q CA 1.732 57.383 55.803 -0.253 0.000 0.843 167 Q CB -0.612 27.857 28.738 -0.449 0.000 0.908 167 Q HN 0.767 nan 8.270 nan 0.000 0.420 168 H N -0.405 118.644 119.070 -0.034 0.000 2.533 168 H HA 0.205 4.762 4.556 0.001 0.000 0.271 168 H C 1.577 176.974 175.328 0.115 0.000 1.000 168 H CA 0.218 56.243 56.048 -0.037 0.000 1.149 168 H CB 0.027 29.626 29.762 -0.272 0.000 1.375 168 H HN 0.313 nan 8.280 nan 0.000 0.582 169 M N 0.774 120.477 119.600 0.173 0.000 2.260 169 M HA -0.133 4.347 4.480 0.000 0.000 0.261 169 M C 2.125 178.500 176.300 0.124 0.000 1.066 169 M CA 1.940 57.331 55.300 0.151 0.000 1.082 169 M CB -0.233 32.416 32.600 0.082 0.000 1.388 169 M HN 0.255 nan 8.290 nan 0.000 0.419 170 T N -3.043 111.572 114.554 0.101 0.000 3.088 170 T HA 0.036 4.386 4.350 0.000 0.000 0.259 170 T C 0.564 175.323 174.700 0.099 0.000 1.122 170 T CA 0.038 62.187 62.100 0.080 0.000 1.095 170 T CB -0.124 68.773 68.868 0.049 0.000 0.930 170 T HN 0.369 nan 8.240 nan 0.000 0.508 171 E N 1.480 121.776 120.200 0.160 0.000 2.259 171 E HA 0.356 4.706 4.350 0.000 0.000 0.281 171 E C -0.838 175.866 176.600 0.174 0.000 1.027 171 E CA -0.589 55.916 56.400 0.174 0.000 0.838 171 E CB 1.173 31.006 29.700 0.221 0.000 1.066 171 E HN 0.068 nan 8.360 nan 0.000 0.401 172 V N 5.336 125.288 119.914 0.064 0.000 2.450 172 V HA -0.022 4.098 4.120 0.000 0.000 0.281 172 V C 0.188 176.226 176.094 -0.094 0.000 1.019 172 V CA -0.210 62.060 62.300 -0.050 0.000 1.062 172 V CB 0.911 32.666 31.823 -0.112 0.000 0.979 172 V HN 0.478 nan 8.190 nan 0.000 0.477 173 V N 8.261 128.031 119.914 -0.240 0.000 2.479 173 V HA 0.304 4.424 4.120 0.000 0.000 0.281 173 V C 0.607 176.576 176.094 -0.209 0.000 1.031 173 V CA 0.142 62.247 62.300 -0.326 0.000 1.038 173 V CB 0.069 31.579 31.823 -0.522 0.000 0.981 173 V HN 1.048 nan 8.190 nan 0.000 0.478 174 R N 4.375 124.828 120.500 -0.077 0.000 2.795 174 R HA 0.646 4.986 4.340 0.000 0.000 0.268 174 R C -0.821 175.532 176.300 0.088 0.000 1.041 174 R CA -1.210 54.897 56.100 0.012 0.000 0.927 174 R CB 1.737 32.046 30.300 0.014 0.000 1.235 174 R HN 0.442 nan 8.270 nan 0.000 0.463 175 R N 0.295 120.878 120.500 0.139 0.000 2.641 175 R HA 0.194 4.535 4.340 0.000 0.000 0.269 175 R C 0.391 176.768 176.300 0.128 0.000 1.074 175 R CA -0.183 56.007 56.100 0.150 0.000 1.133 175 R CB 0.413 30.809 30.300 0.160 0.000 1.029 175 R HN 0.779 nan 8.270 nan 0.000 0.488 176 C N 1.454 120.831 119.300 0.128 0.000 2.700 176 C HA 0.209 4.669 4.460 0.000 0.000 0.397 176 C C -1.140 173.894 174.990 0.074 0.000 1.301 176 C CA -1.580 57.488 59.018 0.083 0.000 2.219 176 C CB 0.583 28.355 27.740 0.053 0.000 2.699 176 C HN 0.630 nan 8.230 nan 0.000 0.669 177 P HA -0.233 nan 4.420 nan 0.000 0.216 177 P C 1.535 178.876 177.300 0.069 0.000 1.157 177 P CA 2.591 65.728 63.100 0.061 0.000 0.880 177 P CB -0.328 31.404 31.700 0.053 0.000 0.791 178 H N -0.918 118.137 119.070 -0.024 0.000 2.289 178 H HA -0.197 4.359 4.556 0.000 0.000 0.296 178 H C 1.919 177.266 175.328 0.033 0.000 1.091 178 H CA 2.113 58.134 56.048 -0.046 0.000 1.274 178 H CB -1.144 28.522 29.762 -0.160 0.000 1.364 178 H HN 0.321 nan 8.280 nan 0.000 0.490 179 H N -0.796 118.054 119.070 -0.367 0.000 2.428 179 H HA -0.033 4.524 4.556 0.000 0.000 0.296 179 H C 2.207 177.438 175.328 -0.161 0.000 1.062 179 H CA 0.586 56.419 56.048 -0.359 0.000 1.350 179 H CB 0.167 29.842 29.762 -0.146 0.000 1.403 179 H HN 0.565 nan 8.280 nan 0.000 0.533 180 E N 1.517 121.750 120.200 0.055 0.000 2.284 180 E HA -0.215 4.135 4.350 0.000 0.000 0.200 180 E C 1.227 177.833 176.600 0.010 0.000 1.008 180 E CA 1.266 57.693 56.400 0.046 0.000 0.829 180 E CB 0.175 29.911 29.700 0.059 0.000 0.744 180 E HN 0.602 nan 8.360 nan 0.000 0.491 181 R N -0.412 120.082 120.500 -0.010 0.000 2.566 181 R HA 0.213 4.554 4.340 0.000 0.000 0.388 181 R C 0.248 176.536 176.300 -0.021 0.000 0.989 181 R CA 0.045 56.139 56.100 -0.010 0.000 1.164 181 R CB -0.768 29.538 30.300 0.009 0.000 1.459 181 R HN 0.093 nan 8.270 nan 0.000 0.553 182 C N 0.869 120.134 119.300 -0.059 0.000 2.601 182 C HA 0.424 4.884 4.460 0.000 0.000 0.409 182 C C 0.956 175.932 174.990 -0.023 0.000 1.293 182 C CA -0.579 58.414 59.018 -0.042 0.000 2.101 182 C CB 0.948 28.633 27.740 -0.092 0.000 2.639 182 C HN 0.415 nan 8.230 nan 0.000 0.592 183 S N 3.133 118.831 115.700 -0.002 0.000 3.806 183 S HA 0.089 4.559 4.470 0.000 0.000 0.218 183 S C 0.546 175.137 174.600 -0.015 0.000 1.146 183 S CA 0.601 58.797 58.200 -0.008 0.000 1.030 183 S CB -0.877 62.325 63.200 0.004 0.000 1.617 183 S HN 0.969 nan 8.310 nan 0.000 0.487 184 D N -0.704 119.677 120.400 -0.032 0.000 2.599 184 D HA 0.105 4.745 4.640 0.000 0.000 0.249 184 D C 0.304 176.575 176.300 -0.048 0.000 1.313 184 D CA -0.397 53.581 54.000 -0.038 0.000 0.815 184 D CB -0.119 40.649 40.800 -0.054 0.000 1.077 184 D HN 0.226 nan 8.370 nan 0.000 0.492 185 S N 0.688 116.358 115.700 -0.050 0.000 2.568 185 S HA 0.127 4.597 4.470 0.000 0.000 0.282 185 S C 0.633 175.201 174.600 -0.054 0.000 1.338 185 S CA -0.065 58.096 58.200 -0.066 0.000 1.045 185 S CB 0.620 63.780 63.200 -0.068 0.000 0.873 185 S HN 0.347 nan 8.310 nan 0.000 0.516 186 D N 1.936 122.298 120.400 -0.064 0.000 2.501 186 D HA 0.196 4.836 4.640 0.000 0.000 0.226 186 D C 1.199 177.472 176.300 -0.043 0.000 1.198 186 D CA 0.399 54.373 54.000 -0.042 0.000 0.830 186 D CB -0.601 40.182 40.800 -0.028 0.000 1.014 186 D HN 0.883 nan 8.370 nan 0.000 0.496 187 G N 0.729 109.494 108.800 -0.058 0.000 2.228 187 G HA2 -0.358 3.603 3.960 0.000 0.000 0.270 187 G HA3 -0.358 3.603 3.960 0.000 0.000 0.270 187 G C 0.853 175.717 174.900 -0.060 0.000 0.976 187 G CA 0.971 46.039 45.100 -0.053 0.000 0.636 187 G HN 0.468 nan 8.290 nan 0.000 0.542 188 L N -0.787 120.390 121.223 -0.075 0.000 2.600 188 L HA 0.567 4.908 4.340 0.000 0.000 0.213 188 L C 1.717 178.429 176.870 -0.264 0.000 1.045 188 L CA 0.558 55.363 54.840 -0.059 0.000 0.863 188 L CB -0.100 42.001 42.059 0.070 0.000 1.189 188 L HN 0.354 nan 8.230 nan 0.000 0.484 189 A N 1.005 123.546 122.820 -0.464 0.000 2.331 189 A HA 0.540 4.860 4.320 0.000 0.000 0.283 189 A C -2.350 174.857 177.584 -0.628 0.000 1.142 189 A CA -1.144 50.296 52.037 -0.995 0.000 0.812 189 A CB -0.244 18.244 19.000 -0.854 0.000 1.074 189 A HN -0.068 nan 8.150 nan 0.000 0.497 190 P HA 0.156 nan 4.420 nan 0.000 0.268 190 P C -1.923 175.192 177.300 -0.308 0.000 1.204 190 P CA -0.856 61.938 63.100 -0.509 0.000 0.768 190 P CB 0.294 31.516 31.700 -0.796 0.000 0.842 191 P HA -0.208 nan 4.420 nan 0.000 0.216 191 P C 0.966 178.270 177.300 0.007 0.000 1.150 191 P CA 1.665 64.721 63.100 -0.074 0.000 0.843 191 P CB -0.082 31.589 31.700 -0.050 0.000 0.787 192 Q N -2.441 117.392 119.800 0.054 0.000 2.432 192 Q HA -0.015 4.325 4.340 0.000 0.000 0.205 192 Q C 0.466 176.663 176.000 0.328 0.000 0.945 192 Q CA 0.128 56.050 55.803 0.198 0.000 0.924 192 Q CB -0.302 28.613 28.738 0.296 0.000 1.016 192 Q HN 0.536 nan 8.270 nan 0.000 0.503 193 H N 0.800 119.902 119.070 0.054 0.000 2.848 193 H HA -0.023 4.533 4.556 0.000 0.000 0.317 193 H C 0.820 176.207 175.328 0.099 0.000 1.046 193 H CA -0.575 55.541 56.048 0.113 0.000 1.470 193 H CB 1.315 31.089 29.762 0.019 0.000 1.483 193 H HN 0.111 nan 8.280 nan 0.000 0.548 194 L N 5.292 126.617 121.223 0.170 0.000 2.049 194 L HA 0.067 4.408 4.340 0.000 0.000 0.203 194 L C 0.548 177.463 176.870 0.076 0.000 1.074 194 L CA 1.454 56.370 54.840 0.126 0.000 0.749 194 L CB 0.178 42.305 42.059 0.114 0.000 0.907 194 L HN 0.489 nan 8.230 nan 0.000 0.439 195 I N 1.126 121.713 120.570 0.029 0.000 2.371 195 I HA 0.231 4.401 4.170 0.000 0.000 0.290 195 I C 0.175 176.391 176.117 0.165 0.000 1.028 195 I CA -0.103 61.155 61.300 -0.071 0.000 1.345 195 I CB 0.644 38.557 38.000 -0.144 0.000 1.407 195 I HN 0.193 nan 8.210 nan 0.000 0.501 196 R N 4.333 124.921 120.500 0.146 0.000 2.939 196 R HA 0.858 5.198 4.340 0.000 0.000 0.254 196 R C -1.409 175.013 176.300 0.202 0.000 1.123 196 R CA -1.028 55.250 56.100 0.296 0.000 1.020 196 R CB 2.624 33.040 30.300 0.193 0.000 1.206 196 R HN 0.296 nan 8.270 nan 0.000 0.491 197 V N 1.435 121.447 119.914 0.164 0.000 2.623 197 V HA 0.232 4.352 4.120 0.000 0.000 0.304 197 V C -0.628 175.483 176.094 0.027 0.000 1.054 197 V CA -0.788 61.507 62.300 -0.008 0.000 0.882 197 V CB 1.820 33.557 31.823 -0.144 0.000 1.002 197 V HN 0.846 nan 8.190 nan 0.000 0.424 198 E N 2.702 122.906 120.200 0.006 0.000 2.235 198 E HA 0.712 5.063 4.350 0.000 0.000 0.265 198 E C 0.624 177.221 176.600 -0.004 0.000 0.940 198 E CA -0.339 56.067 56.400 0.010 0.000 0.819 198 E CB 1.964 31.667 29.700 0.004 0.000 1.206 198 E HN 1.124 nan 8.360 nan 0.000 0.409 199 G N 1.635 110.426 108.800 -0.014 0.000 2.147 199 G HA2 -0.255 3.706 3.960 0.000 0.000 0.244 199 G HA3 -0.255 3.706 3.960 0.000 0.000 0.244 199 G C -0.409 174.479 174.900 -0.021 0.000 1.005 199 G CA 0.286 45.374 45.100 -0.019 0.000 0.713 199 G HN 0.597 nan 8.290 nan 0.000 0.515 200 N N -0.080 118.605 118.700 -0.025 0.000 2.594 200 N HA 0.291 5.031 4.740 0.000 0.000 0.280 200 N C 0.995 176.489 175.510 -0.026 0.000 1.156 200 N CA -0.797 52.230 53.050 -0.039 0.000 0.831 200 N CB 0.697 39.143 38.487 -0.067 0.000 1.379 200 N HN -0.088 nan 8.380 nan 0.000 0.536 201 L N 2.383 123.593 121.223 -0.023 0.000 2.622 201 L HA 0.087 4.427 4.340 0.000 0.000 0.233 201 L C 1.140 178.001 176.870 -0.016 0.000 1.156 201 L CA 0.885 55.717 54.840 -0.013 0.000 0.866 201 L CB -0.375 41.675 42.059 -0.015 0.000 0.980 201 L HN 0.424 nan 8.230 nan 0.000 0.448 202 R N -1.537 118.944 120.500 -0.031 0.000 2.509 202 R HA 0.154 4.494 4.340 0.000 0.000 0.300 202 R C 0.435 176.702 176.300 -0.055 0.000 0.985 202 R CA -0.235 55.842 56.100 -0.038 0.000 1.092 202 R CB 0.881 31.153 30.300 -0.047 0.000 1.237 202 R HN 0.003 nan 8.270 nan 0.000 0.546 203 V N 1.720 121.598 119.914 -0.061 0.000 2.872 203 V HA -0.006 4.114 4.120 0.000 0.000 0.307 203 V C -0.101 175.911 176.094 -0.138 0.000 1.072 203 V CA 0.438 62.659 62.300 -0.132 0.000 1.148 203 V CB 1.237 32.977 31.823 -0.137 0.000 0.954 203 V HN 0.293 nan 8.190 nan 0.000 0.490 204 E N 4.322 124.372 120.200 -0.251 0.000 2.256 204 E HA 0.415 4.765 4.350 0.000 0.000 0.268 204 E C -2.029 174.394 176.600 -0.296 0.000 0.877 204 E CA -0.688 55.617 56.400 -0.158 0.000 0.757 204 E CB 1.588 31.241 29.700 -0.078 0.000 1.183 204 E HN 0.708 nan 8.360 nan 0.000 0.418 205 Y N 2.832 123.139 120.300 0.011 0.000 2.360 205 Y HA 0.448 4.999 4.550 0.001 0.000 0.337 205 Y C -0.333 175.597 175.900 0.050 0.000 1.039 205 Y CA -0.862 57.266 58.100 0.046 0.000 1.109 205 Y CB 1.553 39.970 38.460 -0.072 0.000 1.201 205 Y HN 0.440 nan 8.280 nan 0.000 0.458 206 L N 3.174 124.560 121.223 0.271 0.000 2.346 206 L HA 0.565 4.905 4.340 0.000 0.000 0.276 206 L C -1.375 175.630 176.870 0.225 0.000 1.006 206 L CA -0.512 54.434 54.840 0.178 0.000 0.817 206 L CB 1.666 43.786 42.059 0.101 0.000 1.272 206 L HN 0.527 nan 8.230 nan 0.000 0.421 207 D N 3.141 123.621 120.400 0.133 0.000 2.462 207 D HA 0.179 4.819 4.640 0.000 0.000 0.249 207 D C -0.885 175.459 176.300 0.072 0.000 1.117 207 D CA -0.050 54.033 54.000 0.139 0.000 0.900 207 D CB 0.626 41.469 40.800 0.072 0.000 1.039 207 D HN 0.483 nan 8.370 nan 0.000 0.516 208 D N 1.747 122.189 120.400 0.070 0.000 2.426 208 D HA -0.059 4.582 4.640 0.000 0.000 0.261 208 D C 1.449 177.646 176.300 -0.171 0.000 1.245 208 D CA 0.086 54.068 54.000 -0.030 0.000 0.917 208 D CB 0.733 41.520 40.800 -0.021 0.000 1.123 208 D HN 0.482 nan 8.370 nan 0.000 0.508 209 R N 3.262 123.652 120.500 -0.183 0.000 2.241 209 R HA -0.088 4.252 4.340 0.000 0.000 0.224 209 R C 0.866 176.851 176.300 -0.524 0.000 1.101 209 R CA 0.769 56.685 56.100 -0.306 0.000 0.995 209 R CB 0.052 30.259 30.300 -0.155 0.000 0.870 209 R HN 0.301 nan 8.270 nan 0.000 0.463 210 N N 0.366 118.832 118.700 -0.390 0.000 2.428 210 N HA -0.062 4.678 4.740 0.000 0.000 0.181 210 N C 1.572 176.878 175.510 -0.341 0.000 1.028 210 N CA 1.871 54.723 53.050 -0.330 0.000 0.877 210 N CB 0.261 38.664 38.487 -0.139 0.000 1.064 210 N HN 0.453 nan 8.380 nan 0.000 0.434 211 T N -2.685 111.735 114.554 -0.223 0.000 3.037 211 T HA 0.150 4.500 4.350 0.000 0.000 0.252 211 T C 0.640 175.448 174.700 0.181 0.000 1.073 211 T CA 0.084 62.189 62.100 0.009 0.000 1.091 211 T CB -0.069 68.819 68.868 0.033 0.000 0.935 211 T HN 0.139 nan 8.240 nan 0.000 0.488 212 F N -0.629 119.358 119.950 0.062 0.000 2.656 212 F HA -0.145 4.382 4.527 0.000 0.000 0.381 212 F C 0.632 176.492 175.800 0.100 0.000 0.603 212 F CA -0.135 57.920 58.000 0.091 0.000 1.335 212 F CB -1.808 37.227 39.000 0.058 0.000 1.836 212 F HN 0.153 nan 8.300 nan 0.000 0.290 213 R N 0.857 121.462 120.500 0.175 0.000 2.643 213 R HA 0.333 4.673 4.340 0.000 0.000 0.270 213 R C 0.013 176.442 176.300 0.216 0.000 1.061 213 R CA 0.355 56.508 56.100 0.089 0.000 1.107 213 R CB 0.113 30.437 30.300 0.040 0.000 0.999 213 R HN 0.332 nan 8.270 nan 0.000 0.460 214 H N -0.086 118.944 119.070 -0.067 0.000 2.463 214 H HA 0.534 5.091 4.556 0.000 0.000 0.332 214 H C -0.290 174.904 175.328 -0.222 0.000 1.127 214 H CA -0.701 55.206 56.048 -0.236 0.000 1.238 214 H CB 1.604 30.988 29.762 -0.629 0.000 1.478 214 H HN 0.703 nan 8.280 nan 0.000 0.499 215 S N 1.492 117.189 115.700 -0.005 0.000 2.547 215 S HA 0.385 4.855 4.470 0.000 0.000 0.270 215 S C -1.351 173.306 174.600 0.094 0.000 1.150 215 S CA -0.946 57.269 58.200 0.026 0.000 0.850 215 S CB 1.838 65.055 63.200 0.029 0.000 1.118 215 S HN 0.414 nan 8.310 nan 0.000 0.461 216 V N 1.765 121.690 119.914 0.019 0.000 2.483 216 V HA 0.845 4.966 4.120 0.000 0.000 0.297 216 V C -0.817 175.217 176.094 -0.101 0.000 1.027 216 V CA -0.468 61.743 62.300 -0.148 0.000 0.855 216 V CB 1.266 32.963 31.823 -0.210 0.000 0.995 216 V HN 1.073 nan 8.190 nan 0.000 0.424 217 V N 7.532 127.355 119.914 -0.151 0.000 2.815 217 V HA 0.928 5.048 4.120 0.000 0.000 0.314 217 V C -0.696 175.331 176.094 -0.111 0.000 1.064 217 V CA 0.289 62.541 62.300 -0.081 0.000 0.952 217 V CB 2.251 34.043 31.823 -0.051 0.000 1.020 217 V HN 1.335 nan 8.190 nan 0.000 0.439 218 V N 2.854 122.727 119.914 -0.068 0.000 3.087 218 V HA 0.730 4.851 4.120 0.000 0.000 0.306 218 V C -3.030 173.035 176.094 -0.049 0.000 1.187 218 V CA -2.500 59.752 62.300 -0.079 0.000 0.999 218 V CB 1.784 33.544 31.823 -0.105 0.000 1.049 218 V HN 0.727 nan 8.190 nan 0.000 0.431 219 P HA 0.201 nan 4.420 nan 0.000 0.271 219 P C -1.274 176.003 177.300 -0.039 0.000 1.216 219 P CA 0.236 63.314 63.100 -0.038 0.000 0.771 219 P CB 0.016 31.683 31.700 -0.055 0.000 0.864 220 Y N 3.372 123.610 120.300 -0.103 0.000 2.436 220 Y HA 0.175 4.725 4.550 0.001 0.000 0.336 220 Y C 0.090 175.925 175.900 -0.109 0.000 1.049 220 Y CA 0.214 58.245 58.100 -0.115 0.000 1.294 220 Y CB 0.345 38.720 38.460 -0.142 0.000 1.179 220 Y HN 0.293 nan 8.280 nan 0.000 0.520 221 E N 8.484 128.147 120.200 -0.895 0.000 2.171 221 E HA 0.344 4.694 4.350 0.000 0.000 0.271 221 E C -2.606 173.396 176.600 -0.996 0.000 0.916 221 E CA -2.447 53.516 56.400 -0.729 0.000 0.774 221 E CB 1.542 31.008 29.700 -0.390 0.000 1.128 221 E HN 0.533 nan 8.360 nan 0.000 0.403 222 P HA 0.143 nan 4.420 nan 0.000 0.269 222 P C -2.410 174.727 177.300 -0.273 0.000 1.215 222 P CA -0.997 61.891 63.100 -0.353 0.000 0.780 222 P CB -0.179 31.442 31.700 -0.132 0.000 0.898 223 P HA -0.073 nan 4.420 nan 0.000 0.267 223 P C -0.059 177.149 177.300 -0.153 0.000 1.195 223 P CA 0.531 63.517 63.100 -0.190 0.000 0.773 223 P CB 0.225 31.819 31.700 -0.177 0.000 0.837 224 E N 0.695 120.808 120.200 -0.145 0.000 2.437 224 E HA -0.007 4.343 4.350 0.000 0.000 0.263 224 E C 0.095 176.642 176.600 -0.089 0.000 1.030 224 E CA -0.187 56.148 56.400 -0.109 0.000 0.934 224 E CB 0.385 30.029 29.700 -0.095 0.000 0.943 224 E HN 0.201 nan 8.360 nan 0.000 0.444 225 V N 2.678 122.550 119.914 -0.069 0.000 2.475 225 V HA 0.223 4.343 4.120 0.000 0.000 0.292 225 V C 1.181 177.247 176.094 -0.047 0.000 1.003 225 V CA 1.833 64.102 62.300 -0.053 0.000 1.120 225 V CB -0.566 31.232 31.823 -0.042 0.000 0.937 225 V HN 0.916 nan 8.190 nan 0.000 0.476 226 G N 3.719 112.492 108.800 -0.044 0.000 2.184 226 G HA2 -0.201 3.759 3.960 0.000 0.000 0.206 226 G HA3 -0.201 3.759 3.960 0.000 0.000 0.206 226 G C 0.348 175.220 174.900 -0.047 0.000 0.995 226 G CA 0.291 45.370 45.100 -0.035 0.000 0.651 226 G HN 1.503 nan 8.290 nan 0.000 0.511 227 S N -0.453 115.202 115.700 -0.076 0.000 2.593 227 S HA 0.620 5.090 4.470 0.000 0.000 0.297 227 S C 0.617 175.128 174.600 -0.150 0.000 1.112 227 S CA 0.112 58.243 58.200 -0.115 0.000 1.043 227 S CB 1.502 64.614 63.200 -0.147 0.000 1.054 227 S HN 0.081 nan 8.310 nan 0.000 0.516 228 D N 0.936 121.202 120.400 -0.223 0.000 2.367 228 D HA 0.174 4.814 4.640 0.000 0.000 0.207 228 D C 0.652 176.609 176.300 -0.571 0.000 1.034 228 D CA 0.483 54.316 54.000 -0.277 0.000 0.861 228 D CB 0.159 40.870 40.800 -0.148 0.000 0.943 228 D HN 0.638 nan 8.370 nan 0.000 0.515 229 C N -1.453 117.422 119.300 -0.708 0.000 3.154 229 C HA 0.775 5.235 4.460 0.000 0.000 0.312 229 C C -0.105 174.607 174.990 -0.464 0.000 1.349 229 C CA -0.706 57.821 59.018 -0.819 0.000 1.518 229 C CB 1.544 28.314 27.740 -1.617 0.000 1.934 229 C HN -0.062 nan 8.230 nan 0.000 0.462 230 T N 1.754 116.093 114.554 -0.359 0.000 2.824 230 T HA 0.653 5.003 4.350 0.000 0.000 0.280 230 T C -0.219 174.324 174.700 -0.261 0.000 0.995 230 T CA 0.062 62.000 62.100 -0.270 0.000 1.009 230 T CB 1.438 70.166 68.868 -0.232 0.000 0.955 230 T HN 0.872 nan 8.240 nan 0.000 0.452 231 T N 3.422 117.813 114.554 -0.272 0.000 2.797 231 T HA 0.613 4.963 4.350 0.000 0.000 0.279 231 T C -0.261 174.194 174.700 -0.408 0.000 0.991 231 T CA -0.483 61.424 62.100 -0.322 0.000 0.979 231 T CB 0.549 69.214 68.868 -0.338 0.000 0.943 231 T HN 0.403 nan 8.240 nan 0.000 0.444 232 I N 3.241 123.564 120.570 -0.413 0.000 2.436 232 I HA 0.270 4.441 4.170 0.000 0.000 0.289 232 I C -0.180 175.587 176.117 -0.583 0.000 1.010 232 I CA -0.945 60.055 61.300 -0.499 0.000 1.098 232 I CB 1.400 39.135 38.000 -0.442 0.000 1.266 232 I HN 0.561 nan 8.210 nan 0.000 0.434 233 H N 6.744 125.631 119.070 -0.305 0.000 2.872 233 H HA 0.249 4.805 4.556 0.001 0.000 0.273 233 H C -0.924 174.266 175.328 -0.230 0.000 1.205 233 H CA -0.133 55.806 56.048 -0.180 0.000 1.342 233 H CB 0.024 29.724 29.762 -0.103 0.000 1.469 233 H HN 0.359 nan 8.280 nan 0.000 0.487 234 Y N 1.608 121.967 120.300 0.099 0.000 2.354 234 Y HA 0.310 4.861 4.550 0.000 0.000 0.322 234 Y C 0.694 176.599 175.900 0.008 0.000 1.253 234 Y CA -0.263 57.843 58.100 0.011 0.000 1.272 234 Y CB 1.311 39.751 38.460 -0.032 0.000 1.255 234 Y HN 0.300 nan 8.280 nan 0.000 0.500 235 K N 1.452 121.894 120.400 0.071 0.000 2.513 235 K HA 0.397 4.717 4.320 0.000 0.000 0.251 235 K C -2.035 174.500 176.600 -0.108 0.000 0.939 235 K CA -0.769 55.552 56.287 0.056 0.000 0.793 235 K CB 1.769 34.314 32.500 0.075 0.000 1.241 235 K HN 0.464 nan 8.250 nan 0.000 0.431 236 Y N 2.602 122.976 120.300 0.125 0.000 2.331 236 Y HA 0.239 4.790 4.550 0.000 0.000 0.338 236 Y C 0.747 176.673 175.900 0.042 0.000 0.992 236 Y CA -0.851 57.301 58.100 0.086 0.000 1.121 236 Y CB 1.308 39.814 38.460 0.077 0.000 1.184 236 Y HN 0.378 nan 8.280 nan 0.000 0.469 237 M N 2.409 122.083 119.600 0.124 0.000 2.551 237 M HA 0.215 4.695 4.480 0.000 0.000 0.252 237 M C -0.742 175.508 176.300 -0.082 0.000 1.219 237 M CA 0.081 55.369 55.300 -0.021 0.000 0.978 237 M CB -0.620 31.948 32.600 -0.053 0.000 1.533 237 M HN 0.536 nan 8.290 nan 0.000 0.474 238 C N -0.007 119.356 119.300 0.104 0.000 2.985 238 C HA 0.463 4.923 4.460 0.000 0.000 0.314 238 C C -0.004 175.114 174.990 0.213 0.000 1.215 238 C CA -1.089 58.079 59.018 0.251 0.000 1.414 238 C CB 1.929 29.822 27.740 0.255 0.000 1.842 238 C HN 0.514 nan 8.230 nan 0.000 0.477 239 N N 0.663 119.512 118.700 0.249 0.000 2.495 239 N HA 0.254 4.994 4.740 0.000 0.000 0.280 239 N C 0.817 176.390 175.510 0.105 0.000 1.168 239 N CA -0.308 52.835 53.050 0.156 0.000 0.978 239 N CB 1.150 39.733 38.487 0.161 0.000 1.191 239 N HN 0.636 nan 8.380 nan 0.000 0.497 240 S N -0.378 115.359 115.700 0.061 0.000 2.402 240 S HA -0.125 4.345 4.470 0.000 0.000 0.229 240 S C 1.413 176.039 174.600 0.044 0.000 1.021 240 S CA 0.910 59.132 58.200 0.038 0.000 0.974 240 S CB -0.147 63.059 63.200 0.009 0.000 0.800 240 S HN 0.727 nan 8.310 nan 0.000 0.484 241 S N -0.139 115.591 115.700 0.050 0.000 2.685 241 S HA 0.233 4.703 4.470 0.000 0.000 0.240 241 S C 0.292 174.912 174.600 0.033 0.000 0.967 241 S CA -0.594 57.628 58.200 0.036 0.000 1.009 241 S CB -0.912 62.309 63.200 0.035 0.000 0.776 241 S HN 0.320 nan 8.310 nan 0.000 0.467 242 C N 2.533 121.862 119.300 0.047 0.000 2.601 242 C HA 0.424 4.884 4.460 0.000 0.000 0.409 242 C C 0.760 175.758 174.990 0.012 0.000 1.293 242 C CA -0.519 58.518 59.018 0.032 0.000 2.101 242 C CB -0.406 27.369 27.740 0.059 0.000 2.639 242 C HN 0.641 nan 8.230 nan 0.000 0.592 243 M N 3.239 122.834 119.600 -0.008 0.000 2.146 243 M HA 0.350 4.830 4.480 0.000 0.000 0.357 243 M C 1.157 177.456 176.300 -0.001 0.000 1.261 243 M CA 0.825 56.118 55.300 -0.011 0.000 1.106 243 M CB 0.671 33.257 32.600 -0.023 0.000 1.612 243 M HN 1.015 nan 8.290 nan 0.000 0.470 244 G N 2.124 110.926 108.800 0.002 0.000 2.137 244 G HA2 -0.146 3.815 3.960 0.000 0.000 0.237 244 G HA3 -0.146 3.815 3.960 0.000 0.000 0.237 244 G C 0.052 174.971 174.900 0.033 0.000 1.002 244 G CA 0.016 45.124 45.100 0.013 0.000 0.702 244 G HN 1.037 nan 8.290 nan 0.000 0.515 245 G N -1.345 107.480 108.800 0.041 0.000 3.366 245 G HA2 0.576 4.536 3.960 0.000 0.000 0.179 245 G HA3 0.576 4.536 3.960 0.000 0.000 0.179 245 G C 1.265 176.227 174.900 0.103 0.000 1.143 245 G CA 0.322 45.470 45.100 0.081 0.000 0.810 245 G HN 0.229 nan 8.290 nan 0.000 0.697 246 M N 0.137 119.825 119.600 0.146 0.000 2.159 246 M HA 0.038 4.518 4.480 0.000 0.000 0.263 246 M C 1.022 177.345 176.300 0.039 0.000 1.063 246 M CA 1.274 56.706 55.300 0.221 0.000 1.110 246 M CB -0.378 32.344 32.600 0.202 0.000 1.374 246 M HN 0.503 nan 8.290 nan 0.000 0.411 247 N N 1.801 120.516 118.700 0.025 0.000 2.642 247 N HA -0.224 4.516 4.740 0.000 0.000 0.269 247 N C -0.496 174.994 175.510 -0.033 0.000 1.073 247 N CA 0.969 54.011 53.050 -0.014 0.000 0.748 247 N CB -0.578 37.885 38.487 -0.040 0.000 0.894 247 N HN 0.492 nan 8.380 nan 0.000 0.548 248 R N -2.319 118.177 120.500 -0.006 0.000 3.989 248 R HA -0.270 4.071 4.340 0.000 0.000 0.377 248 R C -0.425 175.861 176.300 -0.023 0.000 1.158 248 R CA 1.550 57.645 56.100 -0.008 0.000 1.035 248 R CB -1.303 28.991 30.300 -0.010 0.000 1.557 248 R HN 0.596 nan 8.270 nan 0.000 0.551 249 R N 1.632 122.109 120.500 -0.038 0.000 2.349 249 R HA 0.276 4.616 4.340 0.000 0.000 0.299 249 R C -2.035 174.296 176.300 0.052 0.000 1.027 249 R CA -1.735 54.331 56.100 -0.058 0.000 0.958 249 R CB 0.756 30.882 30.300 -0.289 0.000 1.047 249 R HN -0.066 nan 8.270 nan 0.000 0.468 250 P HA 0.083 nan 4.420 nan 0.000 0.271 250 P C -0.578 176.768 177.300 0.076 0.000 1.216 250 P CA 0.080 63.198 63.100 0.030 0.000 0.776 250 P CB 0.699 32.406 31.700 0.011 0.000 0.881 251 I N -0.465 120.089 120.570 -0.027 0.000 2.892 251 I HA 0.621 4.791 4.170 0.000 0.000 0.306 251 I C -1.305 174.721 176.117 -0.151 0.000 1.078 251 I CA -1.595 59.650 61.300 -0.092 0.000 1.032 251 I CB 1.949 39.835 38.000 -0.189 0.000 1.229 251 I HN 0.028 nan 8.210 nan 0.000 0.435 252 L N 2.125 123.246 121.223 -0.169 0.000 2.330 252 L HA 0.647 4.987 4.340 0.000 0.000 0.271 252 L C -0.251 176.442 176.870 -0.295 0.000 1.013 252 L CA -0.059 54.651 54.840 -0.216 0.000 0.816 252 L CB 2.239 44.220 42.059 -0.131 0.000 1.287 252 L HN 0.699 nan 8.230 nan 0.000 0.435 253 T N 3.337 117.596 114.554 -0.492 0.000 2.809 253 T HA 0.611 4.961 4.350 0.000 0.000 0.284 253 T C -0.397 174.065 174.700 -0.397 0.000 0.992 253 T CA -0.180 61.613 62.100 -0.512 0.000 0.957 253 T CB 0.511 68.903 68.868 -0.793 0.000 0.942 253 T HN 0.242 nan 8.240 nan 0.000 0.439 254 I N 4.606 125.073 120.570 -0.171 0.000 2.312 254 I HA 0.392 4.562 4.170 0.000 0.000 0.290 254 I C -0.397 175.745 176.117 0.042 0.000 1.008 254 I CA -0.851 60.431 61.300 -0.029 0.000 1.226 254 I CB 1.089 39.085 38.000 -0.007 0.000 1.371 254 I HN 0.350 nan 8.210 nan 0.000 0.468 255 I N 6.133 126.801 120.570 0.163 0.000 2.328 255 I HA 0.250 4.420 4.170 0.000 0.000 0.287 255 I C 0.429 176.700 176.117 0.257 0.000 1.012 255 I CA -0.239 61.195 61.300 0.223 0.000 1.195 255 I CB 1.137 39.351 38.000 0.357 0.000 1.350 255 I HN 0.542 nan 8.210 nan 0.000 0.464 256 T N 4.346 118.981 114.554 0.135 0.000 2.855 256 T HA 0.686 5.036 4.350 0.000 0.000 0.281 256 T C -0.517 174.139 174.700 -0.073 0.000 1.007 256 T CA -0.778 61.368 62.100 0.077 0.000 1.009 256 T CB 2.343 71.249 68.868 0.063 0.000 0.983 256 T HN 0.214 nan 8.240 nan 0.000 0.455 257 L N 2.699 123.787 121.223 -0.225 0.000 2.295 257 L HA 0.609 4.949 4.340 0.000 0.000 0.285 257 L C -0.045 176.731 176.870 -0.157 0.000 1.035 257 L CA -0.124 54.505 54.840 -0.351 0.000 0.806 257 L CB 1.055 42.674 42.059 -0.733 0.000 1.214 257 L HN 0.975 nan 8.230 nan 0.000 0.426 258 E N 1.392 121.518 120.200 -0.124 0.000 2.383 258 E HA 0.487 4.837 4.350 0.000 0.000 0.275 258 E C -1.643 174.918 176.600 -0.065 0.000 0.918 258 E CA -1.007 55.358 56.400 -0.058 0.000 0.764 258 E CB 1.615 31.297 29.700 -0.030 0.000 1.252 258 E HN 0.508 nan 8.360 nan 0.000 0.449 259 D N 0.625 121.004 120.400 -0.034 0.000 2.411 259 D HA 0.020 4.661 4.640 0.000 0.000 0.251 259 D C 1.157 177.442 176.300 -0.026 0.000 1.201 259 D CA -0.009 53.970 54.000 -0.034 0.000 0.996 259 D CB 0.966 41.761 40.800 -0.007 0.000 1.101 259 D HN 0.465 nan 8.370 nan 0.000 0.504 260 S N -0.375 115.311 115.700 -0.023 0.000 2.423 260 S HA -0.250 4.220 4.470 0.000 0.000 0.238 260 S C 1.682 176.274 174.600 -0.013 0.000 1.028 260 S CA 1.363 59.552 58.200 -0.018 0.000 1.000 260 S CB -0.703 62.488 63.200 -0.015 0.000 0.797 260 S HN 0.408 nan 8.310 nan 0.000 0.487 261 S N 0.230 115.924 115.700 -0.009 0.000 2.478 261 S HA 0.445 4.915 4.470 0.000 0.000 0.222 261 S C 1.425 176.021 174.600 -0.007 0.000 1.008 261 S CA 0.482 58.678 58.200 -0.006 0.000 0.928 261 S CB 0.146 63.345 63.200 -0.003 0.000 0.781 261 S HN 1.139 nan 8.310 nan 0.000 0.518 262 G N 1.878 110.673 108.800 -0.008 0.000 2.154 262 G HA2 -0.168 3.792 3.960 0.000 0.000 0.186 262 G HA3 -0.168 3.792 3.960 0.000 0.000 0.186 262 G C -0.348 174.551 174.900 -0.002 0.000 1.000 262 G CA -0.665 44.431 45.100 -0.007 0.000 0.664 262 G HN 0.374 nan 8.290 nan 0.000 0.513 263 N N 0.270 118.972 118.700 0.003 0.000 2.530 263 N HA 0.361 5.102 4.740 0.000 0.000 0.273 263 N C 0.224 175.748 175.510 0.023 0.000 1.173 263 N CA -0.330 52.727 53.050 0.012 0.000 0.967 263 N CB 1.666 40.164 38.487 0.019 0.000 1.109 263 N HN 0.292 nan 8.380 nan 0.000 0.453 264 L N 2.564 123.804 121.223 0.029 0.000 2.477 264 L HA 0.071 4.411 4.340 0.000 0.000 0.272 264 L C 0.736 177.694 176.870 0.147 0.000 1.157 264 L CA 0.556 55.433 54.840 0.062 0.000 0.889 264 L CB 0.080 42.157 42.059 0.030 0.000 1.158 264 L HN 0.548 nan 8.230 nan 0.000 0.473 265 L N 4.473 125.791 121.223 0.158 0.000 2.609 265 L HA 0.514 4.855 4.340 0.000 0.000 0.230 265 L C 0.850 177.852 176.870 0.221 0.000 1.064 265 L CA 0.272 55.238 54.840 0.210 0.000 0.873 265 L CB 0.158 42.285 42.059 0.114 0.000 1.139 265 L HN 0.779 nan 8.230 nan 0.000 0.490 266 G N 0.144 109.059 108.800 0.192 0.000 2.579 266 G HA2 0.525 4.485 3.960 0.000 0.000 0.292 266 G HA3 0.525 4.485 3.960 0.000 0.000 0.292 266 G C -1.953 173.143 174.900 0.328 0.000 1.484 266 G CA -0.486 44.756 45.100 0.237 0.000 0.813 266 G HN -0.105 nan 8.290 nan 0.000 0.515 267 R N 0.566 121.359 120.500 0.488 0.000 2.668 267 R HA 0.577 4.917 4.340 0.000 0.000 0.272 267 R C -1.656 174.872 176.300 0.380 0.000 1.019 267 R CA -0.775 55.572 56.100 0.413 0.000 0.894 267 R CB 1.914 32.384 30.300 0.283 0.000 1.228 267 R HN 0.606 nan 8.270 nan 0.000 0.460 268 N N 0.070 118.972 118.700 0.336 0.000 2.708 268 N HA 0.406 5.146 4.740 0.000 0.000 0.257 268 N C -1.805 173.854 175.510 0.247 0.000 1.373 268 N CA -0.428 52.756 53.050 0.223 0.000 0.843 268 N CB 2.430 40.973 38.487 0.094 0.000 1.503 268 N HN 0.734 nan 8.380 nan 0.000 0.504 269 S N -0.477 115.381 115.700 0.262 0.000 2.588 269 S HA 0.851 5.321 4.470 0.000 0.000 0.269 269 S C -1.566 173.266 174.600 0.388 0.000 1.157 269 S CA -0.861 57.486 58.200 0.245 0.000 0.824 269 S CB 1.667 64.916 63.200 0.083 0.000 1.126 269 S HN 0.483 nan 8.310 nan 0.000 0.464 270 F N -1.420 118.586 119.950 0.093 0.000 2.678 270 F HA 0.762 5.289 4.527 0.000 0.000 0.308 270 F C -0.682 175.125 175.800 0.010 0.000 1.118 270 F CA -1.013 57.033 58.000 0.076 0.000 0.959 270 F CB 0.887 39.952 39.000 0.108 0.000 1.305 270 F HN 0.839 nan 8.300 nan 0.000 0.443 271 E N 1.105 121.330 120.200 0.042 0.000 2.374 271 E HA 0.669 5.019 4.350 0.000 0.000 0.260 271 E C -1.513 175.004 176.600 -0.139 0.000 1.101 271 E CA -0.667 55.668 56.400 -0.108 0.000 0.907 271 E CB 1.561 31.206 29.700 -0.093 0.000 1.014 271 E HN 0.609 nan 8.360 nan 0.000 0.427 272 V N 3.065 122.828 119.914 -0.253 0.000 2.808 272 V HA 0.419 4.539 4.120 0.000 0.000 0.308 272 V C -0.699 175.175 176.094 -0.366 0.000 1.099 272 V CA -0.814 61.292 62.300 -0.324 0.000 0.920 272 V CB 1.894 33.450 31.823 -0.444 0.000 1.014 272 V HN 0.684 nan 8.190 nan 0.000 0.425 273 R N 3.010 123.250 120.500 -0.433 0.000 2.435 273 R HA 0.695 5.035 4.340 0.000 0.000 0.308 273 R C -1.827 174.363 176.300 -0.184 0.000 0.975 273 R CA -0.393 55.523 56.100 -0.307 0.000 0.867 273 R CB 1.854 31.937 30.300 -0.362 0.000 1.171 273 R HN 0.543 nan 8.270 nan 0.000 0.470 274 V N 5.833 125.668 119.914 -0.131 0.000 2.353 274 V HA 0.301 4.421 4.120 0.000 0.000 0.264 274 V C 0.383 176.502 176.094 0.041 0.000 1.049 274 V CA -0.415 61.858 62.300 -0.045 0.000 0.896 274 V CB 0.062 31.864 31.823 -0.034 0.000 1.025 274 V HN 0.954 nan 8.190 nan 0.000 0.475 275 C N 2.680 122.030 119.300 0.084 0.000 3.307 275 C HA 0.920 5.380 4.460 0.000 0.000 0.350 275 C C 1.542 176.591 174.990 0.098 0.000 1.549 275 C CA -0.111 58.966 59.018 0.098 0.000 1.396 275 C CB 1.385 29.198 27.740 0.122 0.000 1.970 275 C HN 0.742 nan 8.230 nan 0.000 0.441 276 A N -0.945 121.926 122.820 0.085 0.000 1.975 276 A HA 0.247 4.567 4.320 0.000 0.000 0.215 276 A C 1.046 178.670 177.584 0.067 0.000 1.170 276 A CA 1.435 53.517 52.037 0.073 0.000 0.656 276 A CB -0.475 18.561 19.000 0.061 0.000 0.821 276 A HN 1.212 nan 8.150 nan 0.000 0.449 277 C N 0.056 119.395 119.300 0.064 0.000 3.164 277 C HA 0.530 4.990 4.460 0.000 0.000 0.250 277 C C -1.909 173.105 174.990 0.040 0.000 1.151 277 C CA -1.515 57.531 59.018 0.046 0.000 1.449 277 C CB 0.282 28.037 27.740 0.025 0.000 1.825 277 C HN 0.310 nan 8.230 nan 0.000 0.478 278 P HA -0.085 nan 4.420 nan 0.000 0.215 278 P C 1.644 178.885 177.300 -0.099 0.000 1.157 278 P CA 2.190 65.335 63.100 0.075 0.000 0.874 278 P CB 0.151 31.942 31.700 0.150 0.000 0.790 279 G N -0.106 108.662 108.800 -0.054 0.000 2.491 279 G HA2 -0.323 3.638 3.960 0.000 0.000 0.218 279 G HA3 -0.323 3.638 3.960 0.000 0.000 0.218 279 G C 1.769 176.588 174.900 -0.135 0.000 1.180 279 G CA 1.137 46.185 45.100 -0.088 0.000 0.774 279 G HN 0.237 nan 8.290 nan 0.000 0.562 280 R N 0.153 120.597 120.500 -0.094 0.000 2.066 280 R HA -0.062 4.278 4.340 0.000 0.000 0.232 280 R C 2.116 178.331 176.300 -0.143 0.000 1.131 280 R CA 1.591 57.636 56.100 -0.093 0.000 0.955 280 R CB -0.317 29.956 30.300 -0.046 0.000 0.851 280 R HN 0.192 nan 8.270 nan 0.000 0.432 281 D N 0.081 120.392 120.400 -0.148 0.000 2.182 281 D HA -0.192 4.448 4.640 0.000 0.000 0.201 281 D C 1.873 177.885 176.300 -0.480 0.000 0.986 281 D CA 1.003 54.902 54.000 -0.168 0.000 0.847 281 D CB -0.155 40.657 40.800 0.021 0.000 0.942 281 D HN 0.319 nan 8.370 nan 0.000 0.467 282 R N 0.761 120.745 120.500 -0.860 0.000 2.062 282 R HA -0.005 4.335 4.340 0.000 0.000 0.229 282 R C 2.281 178.307 176.300 -0.458 0.000 1.128 282 R CA 0.674 56.093 56.100 -1.134 0.000 0.960 282 R CB 0.001 29.663 30.300 -1.063 0.000 0.855 282 R HN -0.020 nan 8.270 nan 0.000 0.432 283 R N -0.311 120.009 120.500 -0.300 0.000 2.127 283 R HA -0.095 4.246 4.340 0.000 0.000 0.238 283 R C 1.732 177.957 176.300 -0.124 0.000 1.134 283 R CA 1.994 57.993 56.100 -0.168 0.000 0.975 283 R CB -0.130 30.098 30.300 -0.121 0.000 0.865 283 R HN 0.274 nan 8.270 nan 0.000 0.447 284 T N 0.359 114.837 114.554 -0.126 0.000 2.770 284 T HA -0.065 4.285 4.350 0.000 0.000 0.263 284 T C 1.412 176.080 174.700 -0.053 0.000 1.039 284 T CA 1.024 63.080 62.100 -0.073 0.000 1.142 284 T CB -0.023 68.812 68.868 -0.055 0.000 0.868 284 T HN 0.348 nan 8.240 nan 0.000 0.435 285 E N 0.977 121.140 120.200 -0.062 0.000 2.077 285 E HA -0.138 4.212 4.350 0.000 0.000 0.193 285 E C 1.890 178.486 176.600 -0.008 0.000 0.989 285 E CA 0.861 57.263 56.400 0.004 0.000 0.800 285 E CB -0.128 29.632 29.700 0.100 0.000 0.746 285 E HN 0.517 nan 8.360 nan 0.000 0.452 286 E N 0.891 121.061 120.200 -0.050 0.000 2.533 286 E HA -0.106 4.245 4.350 0.000 0.000 0.203 286 E C -0.356 176.224 176.600 -0.034 0.000 1.101 286 E CA 0.161 56.535 56.400 -0.045 0.000 0.894 286 E CB 0.013 29.668 29.700 -0.076 0.000 0.843 286 E HN 0.188 nan 8.360 nan 0.000 0.552 287 E N 0.867 121.051 120.200 -0.027 0.000 1.865 287 E HA 0.083 4.433 4.350 0.000 0.000 0.269 287 E C -0.456 176.136 176.600 -0.013 0.000 1.177 287 E CA -0.044 56.344 56.400 -0.021 0.000 0.932 287 E CB -0.030 29.657 29.700 -0.021 0.000 1.066 287 E HN 0.234 nan 8.360 nan 0.000 0.405 288 N N 2.308 120.999 118.700 -0.014 0.000 2.926 288 N HA -0.153 4.587 4.740 0.000 0.000 0.249 288 N C -1.046 174.459 175.510 -0.008 0.000 1.100 288 N CA 0.006 53.050 53.050 -0.011 0.000 0.777 288 N CB -0.323 38.159 38.487 -0.008 0.000 1.112 288 N HN 0.365 nan 8.380 nan 0.000 0.552 289 L N 0.000 121.217 121.223 -0.010 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 289 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502