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 2asb_1_A DATA FIRST_RESID 108 DATA SEQUENCE STREGEIVAG VIQRDSRANA RGLVVVRIGT ETKASEGVIP AAEQVPGESY DATA SEQUENCE EHGNRLRCYV VGVTRGAREP LITLSRTHPN LVRKLFSLEV PEIADGSVEI DATA SEQUENCE VAVAREAGHR SKIAVRSNVA GLNAKGACIG PMGQRVRNVM SELSGEKIDI DATA SEQUENCE IDYDDDPARF VANALSPAKV VSVSVIDQTA RAARVVVPDF QLSLAIGKEG DATA SEQUENCE QNARLAARLT GWRIDIRGDA PPPPPG 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 108 S HA 0.000 nan 4.470 nan 0.000 0.327 108 S C 0.000 174.583 174.600 -0.028 0.000 1.055 108 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 108 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 109 T N 0.776 115.308 114.554 -0.036 0.000 2.749 109 T HA 0.582 4.932 4.350 0.000 0.000 0.310 109 T C -1.603 173.063 174.700 -0.057 0.000 1.496 109 T CA -0.711 61.360 62.100 -0.048 0.000 1.006 109 T CB 1.716 70.551 68.868 -0.055 0.000 1.457 109 T HN 0.719 nan 8.240 nan 0.000 0.497 110 R N 0.899 121.355 120.500 -0.074 0.000 2.744 110 R HA 0.460 4.800 4.340 0.000 0.000 0.279 110 R C -0.592 175.632 176.300 -0.128 0.000 0.977 110 R CA -0.740 55.312 56.100 -0.080 0.000 0.906 110 R CB 1.557 31.820 30.300 -0.061 0.000 1.197 110 R HN 0.791 nan 8.270 nan 0.000 0.463 111 E N 1.793 121.918 120.200 -0.125 0.000 2.452 111 E HA 0.052 4.402 4.350 0.000 0.000 0.261 111 E C 0.185 176.658 176.600 -0.212 0.000 0.987 111 E CA 1.477 57.767 56.400 -0.183 0.000 0.926 111 E CB 0.433 30.067 29.700 -0.111 0.000 0.934 111 E HN 0.832 nan 8.360 nan 0.000 0.452 112 G N 3.525 112.076 108.800 -0.416 0.000 2.194 112 G HA2 -0.231 3.729 3.960 0.000 0.000 0.236 112 G HA3 -0.231 3.729 3.960 0.000 0.000 0.236 112 G C 0.099 174.867 174.900 -0.220 0.000 0.987 112 G CA 0.278 45.207 45.100 -0.286 0.000 0.635 112 G HN 0.596 nan 8.290 nan 0.000 0.520 113 E N -0.311 119.721 120.200 -0.281 0.000 2.280 113 E HA 0.642 4.992 4.350 0.000 0.000 0.261 113 E C -0.262 176.252 176.600 -0.143 0.000 1.088 113 E CA -0.715 55.604 56.400 -0.136 0.000 0.915 113 E CB 2.138 31.777 29.700 -0.101 0.000 1.141 113 E HN 0.337 nan 8.360 nan 0.000 0.433 114 I N 1.267 121.828 120.570 -0.015 0.000 2.460 114 I HA 0.270 4.440 4.170 0.000 0.000 0.298 114 I C -0.934 175.178 176.117 -0.009 0.000 0.989 114 I CA -0.826 60.488 61.300 0.023 0.000 1.173 114 I CB 1.277 39.326 38.000 0.082 0.000 1.338 114 I HN 0.240 nan 8.210 nan 0.000 0.456 115 V N 4.213 124.122 119.914 -0.008 0.000 2.789 115 V HA 0.879 4.999 4.120 0.000 0.000 0.311 115 V C -0.221 175.873 176.094 0.001 0.000 1.073 115 V CA -0.627 61.666 62.300 -0.012 0.000 0.921 115 V CB 1.188 32.995 31.823 -0.028 0.000 1.009 115 V HN 0.834 nan 8.190 nan 0.000 0.426 116 A N 2.654 125.473 122.820 -0.002 0.000 2.310 116 A HA 1.017 5.337 4.320 0.000 0.000 0.299 116 A C 0.479 178.061 177.584 -0.003 0.000 1.147 116 A CA 0.251 52.288 52.037 0.000 0.000 0.818 116 A CB 0.893 19.891 19.000 -0.003 0.000 1.096 116 A HN 2.210 nan 8.150 nan 0.000 0.495 117 G N -0.902 107.897 108.800 -0.001 0.000 2.606 117 G HA2 0.565 4.525 3.960 0.000 0.000 0.300 117 G HA3 0.565 4.525 3.960 0.000 0.000 0.300 117 G C -1.725 173.169 174.900 -0.010 0.000 1.360 117 G CA -0.356 44.740 45.100 -0.007 0.000 0.783 117 G HN 1.118 nan 8.290 nan 0.000 0.484 118 V N 0.824 120.725 119.914 -0.022 0.000 2.588 118 V HA 0.424 4.544 4.120 0.000 0.000 0.304 118 V C 0.220 176.284 176.094 -0.051 0.000 1.042 118 V CA -0.659 61.614 62.300 -0.045 0.000 0.877 118 V CB 1.577 33.359 31.823 -0.069 0.000 0.996 118 V HN 0.673 nan 8.190 nan 0.000 0.425 119 I N 4.460 125.000 120.570 -0.050 0.000 2.618 119 I HA 0.142 4.312 4.170 0.000 0.000 0.284 119 I C 0.287 176.348 176.117 -0.093 0.000 1.146 119 I CA 0.328 61.613 61.300 -0.025 0.000 1.425 119 I CB 0.465 38.488 38.000 0.038 0.000 1.383 119 I HN 0.685 nan 8.210 nan 0.000 0.562 120 Q N 6.687 126.497 119.800 0.017 0.000 2.331 120 Q HA 0.466 4.806 4.340 0.000 0.000 0.267 120 Q C -0.551 175.589 176.000 0.234 0.000 1.006 120 Q CA -0.932 54.952 55.803 0.135 0.000 0.818 120 Q CB 2.362 31.152 28.738 0.087 0.000 1.276 120 Q HN 0.507 nan 8.270 nan 0.000 0.450 121 R N 1.902 122.674 120.500 0.453 0.000 2.590 121 R HA 0.049 4.389 4.340 0.000 0.000 0.274 121 R C -0.804 175.544 176.300 0.080 0.000 1.061 121 R CA 0.514 56.717 56.100 0.171 0.000 1.081 121 R CB 0.539 30.841 30.300 0.003 0.000 0.984 121 R HN 0.660 nan 8.270 nan 0.000 0.448 122 D N 2.252 122.679 120.400 0.046 0.000 2.319 122 D HA 0.013 4.653 4.640 0.000 0.000 0.237 122 D C 0.516 176.825 176.300 0.014 0.000 1.353 122 D CA -0.219 53.796 54.000 0.025 0.000 0.992 122 D CB 1.159 41.974 40.800 0.025 0.000 1.368 122 D HN 0.606 nan 8.370 nan 0.000 0.564 123 S N 3.425 119.128 115.700 0.005 0.000 2.374 123 S HA -0.240 4.230 4.470 0.000 0.000 0.227 123 S C 1.728 176.331 174.600 0.004 0.000 1.037 123 S CA 0.807 59.008 58.200 0.003 0.000 1.024 123 S CB -0.052 63.146 63.200 -0.004 0.000 0.861 123 S HN 0.512 nan 8.310 nan 0.000 0.456 124 R N 1.368 121.870 120.500 0.003 0.000 2.093 124 R HA 0.219 4.559 4.340 0.000 0.000 0.224 124 R C 2.811 179.112 176.300 0.003 0.000 1.101 124 R CA 1.031 57.133 56.100 0.002 0.000 0.979 124 R CB -0.648 29.653 30.300 0.001 0.000 0.877 124 R HN 0.553 nan 8.270 nan 0.000 0.441 125 A N 1.593 124.415 122.820 0.003 0.000 1.898 125 A HA -0.164 4.156 4.320 0.000 0.000 0.216 125 A C 1.672 179.256 177.584 0.000 0.000 1.181 125 A CA 1.483 53.520 52.037 -0.000 0.000 0.620 125 A CB -0.619 18.381 19.000 -0.001 0.000 0.819 125 A HN 0.392 nan 8.150 nan 0.000 0.442 126 N N 0.409 119.113 118.700 0.007 0.000 2.120 126 N HA -0.093 4.647 4.740 0.000 0.000 0.188 126 N C 1.935 177.451 175.510 0.010 0.000 1.024 126 N CA 1.029 54.086 53.050 0.011 0.000 0.852 126 N CB -0.292 38.209 38.487 0.023 0.000 1.003 126 N HN 0.485 nan 8.380 nan 0.000 0.424 127 A N 1.621 124.446 122.820 0.008 0.000 1.986 127 A HA -0.129 4.191 4.320 0.000 0.000 0.220 127 A C 1.986 179.573 177.584 0.006 0.000 1.171 127 A CA 1.307 53.349 52.037 0.008 0.000 0.640 127 A CB -0.344 18.660 19.000 0.005 0.000 0.811 127 A HN 0.255 nan 8.150 nan 0.000 0.451 128 R N -1.479 119.023 120.500 0.003 0.000 2.313 128 R HA 0.229 4.569 4.340 0.000 0.000 0.199 128 R C 1.203 177.502 176.300 -0.002 0.000 0.958 128 R CA 0.513 56.613 56.100 0.000 0.000 1.047 128 R CB -0.110 30.189 30.300 -0.002 0.000 0.955 128 R HN 0.698 nan 8.270 nan 0.000 0.481 129 G N 0.852 109.652 108.800 -0.001 0.000 2.143 129 G HA2 -0.261 3.699 3.960 0.000 0.000 0.249 129 G HA3 -0.261 3.699 3.960 0.000 0.000 0.249 129 G C -0.003 174.881 174.900 -0.025 0.000 0.981 129 G CA -0.248 44.849 45.100 -0.005 0.000 0.665 129 G HN 0.159 nan 8.290 nan 0.000 0.528 130 L N 0.019 121.225 121.223 -0.029 0.000 2.360 130 L HA 0.742 5.082 4.340 0.000 0.000 0.271 130 L C 0.442 177.273 176.870 -0.064 0.000 1.057 130 L CA -1.305 53.505 54.840 -0.050 0.000 0.803 130 L CB 1.864 43.903 42.059 -0.033 0.000 1.207 130 L HN -0.078 nan 8.230 nan 0.000 0.445 131 V N 2.692 122.538 119.914 -0.113 0.000 2.459 131 V HA 0.368 4.488 4.120 0.000 0.000 0.295 131 V C -0.060 175.991 176.094 -0.071 0.000 1.029 131 V CA -0.644 61.587 62.300 -0.115 0.000 0.874 131 V CB 2.171 33.821 31.823 -0.287 0.000 0.985 131 V HN 0.402 nan 8.190 nan 0.000 0.438 132 V N 5.648 125.548 119.914 -0.024 0.000 2.427 132 V HA 0.494 4.614 4.120 0.000 0.000 0.286 132 V C -0.237 175.855 176.094 -0.002 0.000 1.034 132 V CA -0.436 61.858 62.300 -0.010 0.000 0.893 132 V CB 1.834 33.663 31.823 0.010 0.000 0.982 132 V HN 0.615 nan 8.190 nan 0.000 0.452 133 V N 5.420 125.328 119.914 -0.010 0.000 2.444 133 V HA 0.471 4.591 4.120 0.000 0.000 0.294 133 V C 0.145 176.234 176.094 -0.008 0.000 1.022 133 V CA -0.853 61.443 62.300 -0.006 0.000 0.850 133 V CB 1.678 33.497 31.823 -0.006 0.000 0.992 133 V HN 0.880 nan 8.190 nan 0.000 0.426 134 R N 5.673 126.167 120.500 -0.010 0.000 2.267 134 R HA 0.604 4.944 4.340 0.000 0.000 0.319 134 R C -0.334 175.959 176.300 -0.012 0.000 1.067 134 R CA -0.084 56.010 56.100 -0.010 0.000 0.936 134 R CB 0.466 30.760 30.300 -0.010 0.000 1.006 134 R HN 0.870 nan 8.270 nan 0.000 0.452 135 I N -0.204 120.359 120.570 -0.012 0.000 3.690 135 I HA 0.838 5.008 4.170 0.000 0.000 0.280 135 I C -0.108 176.001 176.117 -0.013 0.000 1.145 135 I CA -1.181 60.111 61.300 -0.014 0.000 1.144 135 I CB 2.211 40.201 38.000 -0.017 0.000 1.378 135 I HN 0.667 nan 8.210 nan 0.000 0.478 136 G N 1.331 110.122 108.800 -0.015 0.000 3.678 136 G HA2 0.220 4.181 3.960 0.000 0.000 0.235 136 G HA3 0.220 4.181 3.960 0.000 0.000 0.235 136 G C -0.424 174.468 174.900 -0.014 0.000 3.905 136 G CA 0.091 45.183 45.100 -0.014 0.000 0.513 136 G HN 0.999 nan 8.290 nan 0.000 0.266 137 T N -1.923 112.621 114.554 -0.017 0.000 3.250 137 T HA 0.725 5.075 4.350 0.000 0.000 0.391 137 T C 0.171 174.860 174.700 -0.019 0.000 1.502 137 T CA 0.331 62.421 62.100 -0.017 0.000 1.320 137 T CB 1.107 69.965 68.868 -0.017 0.000 1.102 137 T HN 0.907 nan 8.240 nan 0.000 0.610 138 E N 1.842 122.033 120.200 -0.016 0.000 1.187 138 E HA -0.136 4.214 4.350 0.000 0.000 0.210 138 E C 0.767 177.359 176.600 -0.013 0.000 1.048 138 E CA 0.986 57.377 56.400 -0.015 0.000 0.985 138 E CB -0.658 29.031 29.700 -0.019 0.000 4.809 138 E HN 0.625 nan 8.360 nan 0.000 0.633 139 T N -1.255 113.291 114.554 -0.012 0.000 3.606 139 T HA 0.321 4.671 4.350 0.000 0.000 0.215 139 T C -0.904 173.791 174.700 -0.009 0.000 0.899 139 T CA 0.161 62.255 62.100 -0.010 0.000 1.057 139 T CB 0.255 69.117 68.868 -0.010 0.000 1.109 139 T HN 0.125 nan 8.240 nan 0.000 0.341 140 K N 1.856 122.251 120.400 -0.010 0.000 2.687 140 K HA 0.759 5.079 4.320 0.000 0.000 0.249 140 K C -0.444 176.151 176.600 -0.008 0.000 0.994 140 K CA -0.573 55.709 56.287 -0.008 0.000 0.913 140 K CB 1.687 34.184 32.500 -0.007 0.000 1.202 140 K HN 0.802 nan 8.250 nan 0.000 0.460 141 A N 1.683 124.499 122.820 -0.007 0.000 1.944 141 A HA -0.100 4.220 4.320 0.000 0.000 0.333 141 A C 0.033 177.613 177.584 -0.007 0.000 0.907 141 A CA 1.311 53.344 52.037 -0.007 0.000 1.504 141 A CB -0.499 18.499 19.000 -0.004 0.000 0.639 141 A HN 0.850 nan 8.150 nan 0.000 0.219 142 S N 1.140 116.834 115.700 -0.009 0.000 2.752 142 S HA 0.759 5.229 4.470 0.000 0.000 0.284 142 S C -0.978 173.616 174.600 -0.010 0.000 1.189 142 S CA 0.090 58.284 58.200 -0.010 0.000 0.835 142 S CB 1.309 64.501 63.200 -0.014 0.000 1.192 142 S HN 1.665 nan 8.310 nan 0.000 0.506 143 E N 0.086 120.279 120.200 -0.011 0.000 2.340 143 E HA 0.698 5.048 4.350 0.000 0.000 0.273 143 E C -0.463 176.128 176.600 -0.016 0.000 0.891 143 E CA -1.120 55.273 56.400 -0.011 0.000 0.757 143 E CB 1.533 31.230 29.700 -0.005 0.000 1.231 143 E HN 0.717 nan 8.360 nan 0.000 0.439 144 G N 0.563 109.352 108.800 -0.018 0.000 2.630 144 G HA2 0.577 4.537 3.960 0.000 0.000 0.296 144 G HA3 0.577 4.537 3.960 0.000 0.000 0.296 144 G C -1.459 173.427 174.900 -0.025 0.000 1.285 144 G CA -0.691 44.395 45.100 -0.023 0.000 0.958 144 G HN 0.493 nan 8.290 nan 0.000 0.479 145 V N 0.459 120.356 119.914 -0.029 0.000 2.656 145 V HA 0.635 4.755 4.120 0.000 0.000 0.307 145 V C -0.786 175.279 176.094 -0.048 0.000 1.051 145 V CA -1.014 61.263 62.300 -0.037 0.000 0.893 145 V CB 1.553 33.358 31.823 -0.030 0.000 0.999 145 V HN 0.580 nan 8.190 nan 0.000 0.426 146 I N 8.481 129.003 120.570 -0.081 0.000 2.291 146 I HA 0.385 4.555 4.170 0.000 0.000 0.290 146 I C -2.246 173.812 176.117 -0.099 0.000 1.050 146 I CA -1.911 59.328 61.300 -0.101 0.000 1.245 146 I CB 1.400 39.284 38.000 -0.194 0.000 1.405 146 I HN 0.463 nan 8.210 nan 0.000 0.478 147 P HA 0.015 nan 4.420 nan 0.000 0.270 147 P C 0.670 177.941 177.300 -0.049 0.000 1.223 147 P CA -0.002 63.074 63.100 -0.040 0.000 0.785 147 P CB 0.862 32.555 31.700 -0.013 0.000 0.923 148 A N 2.728 125.527 122.820 -0.035 0.000 1.927 148 A HA -0.253 4.067 4.320 0.000 0.000 0.220 148 A C 2.123 179.703 177.584 -0.006 0.000 1.185 148 A CA 2.498 54.520 52.037 -0.024 0.000 0.639 148 A CB -1.835 17.161 19.000 -0.007 0.000 0.820 148 A HN 0.568 nan 8.150 nan 0.000 0.451 149 A N -0.959 121.863 122.820 0.003 0.000 2.070 149 A HA -0.063 4.257 4.320 0.000 0.000 0.220 149 A C 1.603 179.201 177.584 0.024 0.000 1.159 149 A CA 1.480 53.526 52.037 0.015 0.000 0.656 149 A CB -0.208 18.801 19.000 0.016 0.000 0.800 149 A HN 0.471 nan 8.150 nan 0.000 0.453 150 E N 0.012 120.222 120.200 0.017 0.000 2.476 150 E HA 0.084 4.434 4.350 0.000 0.000 0.196 150 E C -0.131 176.487 176.600 0.029 0.000 1.029 150 E CA 0.037 56.459 56.400 0.037 0.000 0.896 150 E CB 0.135 29.862 29.700 0.045 0.000 1.012 150 E HN 0.730 nan 8.360 nan 0.000 0.475 151 Q N 0.574 120.380 119.800 0.010 0.000 2.235 151 Q HA 0.329 4.669 4.340 0.000 0.000 0.250 151 Q C -0.380 175.714 176.000 0.156 0.000 0.909 151 Q CA -0.476 55.353 55.803 0.043 0.000 0.910 151 Q CB 2.390 31.104 28.738 -0.040 0.000 1.223 151 Q HN -0.111 nan 8.270 nan 0.000 0.432 152 V N 4.610 124.683 119.914 0.265 0.000 2.432 152 V HA 0.168 4.288 4.120 0.000 0.000 0.271 152 V C -2.107 174.067 176.094 0.134 0.000 1.046 152 V CA -1.703 60.695 62.300 0.164 0.000 0.945 152 V CB 0.627 32.524 31.823 0.123 0.000 0.992 152 V HN 0.668 nan 8.190 nan 0.000 0.471 153 P HA 0.203 nan 4.420 nan 0.000 0.261 153 P C 1.011 178.316 177.300 0.008 0.000 1.183 153 P CA 1.356 64.496 63.100 0.066 0.000 0.761 153 P CB 0.535 32.279 31.700 0.074 0.000 0.785 154 G N 2.008 110.809 108.800 0.001 0.000 2.241 154 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 154 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 154 G C 0.257 175.096 174.900 -0.102 0.000 0.998 154 G CA 0.015 45.086 45.100 -0.049 0.000 0.621 154 G HN 0.623 nan 8.290 nan 0.000 0.519 155 E N 1.366 121.485 120.200 -0.136 0.000 2.360 155 E HA 0.502 4.853 4.350 0.000 0.000 0.269 155 E C 0.628 176.917 176.600 -0.519 0.000 1.022 155 E CA 0.304 56.510 56.400 -0.323 0.000 0.887 155 E CB 0.560 30.032 29.700 -0.380 0.000 0.990 155 E HN 0.282 nan 8.360 nan 0.000 0.426 156 S N 3.770 119.191 115.700 -0.465 0.000 2.528 156 S HA 0.122 4.592 4.470 0.000 0.000 0.277 156 S C -0.887 173.353 174.600 -0.600 0.000 1.297 156 S CA -0.342 57.634 58.200 -0.374 0.000 1.052 156 S CB 0.231 63.318 63.200 -0.190 0.000 0.917 156 S HN 0.520 nan 8.310 nan 0.000 0.492 157 Y N 2.410 122.716 120.300 0.009 0.000 2.557 157 Y HA 0.367 4.917 4.550 0.000 0.000 0.352 157 Y C 0.568 176.481 175.900 0.022 0.000 0.918 157 Y CA -0.780 57.327 58.100 0.012 0.000 1.232 157 Y CB 0.125 38.594 38.460 0.015 0.000 1.235 157 Y HN 0.647 nan 8.280 nan 0.000 0.596 158 E N 0.635 120.887 120.200 0.087 0.000 2.354 158 E HA -0.016 4.334 4.350 0.000 0.000 0.269 158 E C 0.126 176.788 176.600 0.104 0.000 1.036 158 E CA -0.426 56.029 56.400 0.092 0.000 0.876 158 E CB 0.633 30.363 29.700 0.050 0.000 1.009 158 E HN 0.365 nan 8.360 nan 0.000 0.416 159 H N 1.332 120.427 119.070 0.042 0.000 3.094 159 H HA -0.100 4.456 4.556 -0.000 0.000 0.320 159 H C 1.010 176.353 175.328 0.025 0.000 1.000 159 H CA 1.839 57.907 56.048 0.034 0.000 1.413 159 H CB 0.392 30.169 29.762 0.024 0.000 1.405 159 H HN 0.841 nan 8.280 nan 0.000 0.586 160 G N 3.985 112.478 108.800 -0.512 0.000 2.217 160 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 160 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 160 G C 0.255 175.075 174.900 -0.134 0.000 0.990 160 G CA 0.201 45.103 45.100 -0.330 0.000 0.627 160 G HN 0.743 nan 8.290 nan 0.000 0.522 161 N N 1.078 119.732 118.700 -0.077 0.000 2.492 161 N HA 0.334 5.074 4.740 0.000 0.000 0.262 161 N C 0.380 175.872 175.510 -0.030 0.000 1.202 161 N CA -0.006 53.023 53.050 -0.036 0.000 0.926 161 N CB 0.331 38.811 38.487 -0.010 0.000 1.078 161 N HN 0.325 nan 8.380 nan 0.000 0.454 162 R N 2.474 122.959 120.500 -0.024 0.000 2.428 162 R HA 0.589 4.929 4.340 0.000 0.000 0.294 162 R C -0.309 175.991 176.300 -0.000 0.000 1.000 162 R CA -0.558 55.533 56.100 -0.015 0.000 0.960 162 R CB 1.017 31.305 30.300 -0.019 0.000 1.076 162 R HN 0.542 nan 8.270 nan 0.000 0.475 163 L N -1.446 119.785 121.223 0.013 0.000 2.710 163 L HA 0.603 4.943 4.340 0.000 0.000 0.260 163 L C -1.327 175.560 176.870 0.030 0.000 0.993 163 L CA -1.325 53.531 54.840 0.027 0.000 0.877 163 L CB 2.198 44.293 42.059 0.061 0.000 1.461 163 L HN 0.484 nan 8.230 nan 0.000 0.413 164 R N 0.930 121.450 120.500 0.033 0.000 2.294 164 R HA 0.712 5.052 4.340 0.000 0.000 0.319 164 R C -1.220 175.117 176.300 0.063 0.000 0.984 164 R CA -0.427 55.694 56.100 0.036 0.000 0.861 164 R CB 1.624 31.940 30.300 0.027 0.000 1.104 164 R HN 0.668 nan 8.270 nan 0.000 0.451 165 C N 2.136 121.473 119.300 0.062 0.000 2.614 165 C HA 0.360 4.820 4.460 0.000 0.000 0.320 165 C C -0.679 174.375 174.990 0.107 0.000 1.200 165 C CA -1.077 57.994 59.018 0.088 0.000 1.700 165 C CB 0.926 28.700 27.740 0.056 0.000 2.275 165 C HN 0.722 nan 8.230 nan 0.000 0.492 166 Y N 1.177 121.480 120.300 0.005 0.000 2.304 166 Y HA 0.513 5.063 4.550 -0.000 0.000 0.328 166 Y C -0.101 175.774 175.900 -0.040 0.000 1.123 166 Y CA -0.202 57.881 58.100 -0.029 0.000 1.218 166 Y CB 0.788 39.222 38.460 -0.043 0.000 1.207 166 Y HN 0.474 nan 8.280 nan 0.000 0.495 167 V N 8.335 127.856 119.914 -0.655 0.000 2.389 167 V HA 0.068 4.188 4.120 0.000 0.000 0.264 167 V C 0.740 176.497 176.094 -0.562 0.000 1.049 167 V CA 0.182 62.211 62.300 -0.453 0.000 0.932 167 V CB 0.435 32.061 31.823 -0.329 0.000 1.011 167 V HN 0.861 nan 8.190 nan 0.000 0.475 168 V N 2.010 121.786 119.914 -0.230 0.000 3.471 168 V HA 0.615 4.735 4.120 0.000 0.000 0.258 168 V C 0.810 176.872 176.094 -0.053 0.000 1.192 168 V CA 0.835 63.087 62.300 -0.080 0.000 1.116 168 V CB 0.013 31.898 31.823 0.104 0.000 0.792 168 V HN 0.856 nan 8.190 nan 0.000 0.459 169 G N -0.635 108.122 108.800 -0.072 0.000 2.752 169 G HA2 0.552 4.513 3.960 0.000 0.000 0.298 169 G HA3 0.552 4.513 3.960 0.000 0.000 0.298 169 G C -1.793 173.077 174.900 -0.051 0.000 1.434 169 G CA -0.304 44.769 45.100 -0.045 0.000 1.004 169 G HN 0.229 nan 8.290 nan 0.000 0.560 170 V N 1.861 121.749 119.914 -0.044 0.000 2.443 170 V HA 0.796 4.916 4.120 0.000 0.000 0.293 170 V C -0.156 175.923 176.094 -0.026 0.000 1.021 170 V CA -0.520 61.757 62.300 -0.039 0.000 0.848 170 V CB 1.617 33.413 31.823 -0.046 0.000 0.998 170 V HN 1.155 nan 8.190 nan 0.000 0.424 171 T N 1.587 116.129 114.554 -0.020 0.000 2.921 171 T HA 0.549 4.899 4.350 0.000 0.000 0.297 171 T C -0.415 174.278 174.700 -0.012 0.000 1.013 171 T CA -1.044 61.047 62.100 -0.014 0.000 0.990 171 T CB 1.474 70.336 68.868 -0.010 0.000 1.023 171 T HN 0.769 nan 8.240 nan 0.000 0.447 172 R N 1.995 122.489 120.500 -0.011 0.000 2.421 172 R HA 0.544 4.884 4.340 0.000 0.000 0.305 172 R C 0.748 177.044 176.300 -0.008 0.000 1.039 172 R CA -0.509 55.586 56.100 -0.009 0.000 1.003 172 R CB 0.041 30.336 30.300 -0.008 0.000 0.959 172 R HN 0.781 nan 8.270 nan 0.000 0.427 173 G N 1.845 110.640 108.800 -0.008 0.000 3.152 173 G HA2 0.302 4.262 3.960 0.000 0.000 0.157 173 G HA3 0.302 4.262 3.960 0.000 0.000 0.157 173 G C 0.392 175.289 174.900 -0.005 0.000 1.786 173 G CA 0.101 45.197 45.100 -0.006 0.000 1.055 173 G HN 0.667 nan 8.290 nan 0.000 0.528 174 A N -1.463 121.354 122.820 -0.005 0.000 2.016 174 A HA 0.395 4.715 4.320 0.000 0.000 0.202 174 A C 2.124 179.706 177.584 -0.004 0.000 1.632 174 A CA 0.410 52.445 52.037 -0.004 0.000 0.891 174 A CB 0.220 19.218 19.000 -0.003 0.000 1.103 174 A HN 0.302 nan 8.150 nan 0.000 0.547 175 R N 0.566 121.063 120.500 -0.004 0.000 2.334 175 R HA 0.230 4.570 4.340 0.000 0.000 0.216 175 R C -1.023 175.274 176.300 -0.005 0.000 0.905 175 R CA 0.689 56.787 56.100 -0.004 0.000 1.064 175 R CB 0.316 30.614 30.300 -0.003 0.000 1.046 175 R HN 0.770 nan 8.270 nan 0.000 0.508 176 E N -1.341 118.855 120.200 -0.006 0.000 2.478 176 E HA 0.229 4.579 4.350 0.000 0.000 0.293 176 E C -3.001 173.594 176.600 -0.009 0.000 1.011 176 E CA -2.056 54.339 56.400 -0.007 0.000 0.834 176 E CB 0.921 30.617 29.700 -0.007 0.000 1.226 176 E HN -0.217 nan 8.360 nan 0.000 0.419 177 P HA 0.146 nan 4.420 nan 0.000 0.275 177 P C -0.901 176.390 177.300 -0.015 0.000 1.227 177 P CA -0.681 62.411 63.100 -0.013 0.000 0.781 177 P CB 0.452 32.142 31.700 -0.016 0.000 0.906 178 L N 4.322 125.536 121.223 -0.015 0.000 2.313 178 L HA 0.350 4.690 4.340 0.000 0.000 0.282 178 L C -0.690 176.166 176.870 -0.022 0.000 1.092 178 L CA 0.128 54.958 54.840 -0.016 0.000 0.831 178 L CB -0.236 41.815 42.059 -0.013 0.000 1.159 178 L HN 0.242 nan 8.230 nan 0.000 0.442 179 I N 4.903 125.458 120.570 -0.025 0.000 2.330 179 I HA 0.274 4.444 4.170 0.000 0.000 0.289 179 I C -0.122 175.975 176.117 -0.033 0.000 1.001 179 I CA -0.281 60.998 61.300 -0.035 0.000 1.193 179 I CB 1.375 39.352 38.000 -0.038 0.000 1.345 179 I HN 0.561 nan 8.210 nan 0.000 0.461 180 T N 7.523 122.056 114.554 -0.036 0.000 2.767 180 T HA 0.599 4.949 4.350 0.000 0.000 0.284 180 T C -0.094 174.588 174.700 -0.030 0.000 0.973 180 T CA -0.376 61.709 62.100 -0.025 0.000 0.996 180 T CB 0.774 69.635 68.868 -0.011 0.000 0.927 180 T HN 0.273 nan 8.240 nan 0.000 0.456 181 L N 1.975 123.187 121.223 -0.018 0.000 2.319 181 L HA 0.817 5.157 4.340 0.000 0.000 0.267 181 L C 0.219 177.113 176.870 0.041 0.000 1.011 181 L CA -0.893 53.945 54.840 -0.004 0.000 0.818 181 L CB 2.054 44.106 42.059 -0.012 0.000 1.316 181 L HN 0.548 nan 8.230 nan 0.000 0.432 182 S N -0.227 115.535 115.700 0.103 0.000 2.541 182 S HA 0.506 4.977 4.470 0.000 0.000 0.280 182 S C -0.003 174.695 174.600 0.162 0.000 1.112 182 S CA -0.649 57.640 58.200 0.148 0.000 0.925 182 S CB 1.830 65.184 63.200 0.257 0.000 1.067 182 S HN 0.617 nan 8.310 nan 0.000 0.479 183 R N 1.387 121.970 120.500 0.138 0.000 2.335 183 R HA 0.125 4.465 4.340 0.000 0.000 0.210 183 R C 1.579 177.961 176.300 0.137 0.000 0.892 183 R CA 1.110 57.303 56.100 0.154 0.000 1.048 183 R CB -0.253 30.172 30.300 0.208 0.000 1.067 183 R HN 0.847 nan 8.270 nan 0.000 0.524 184 T N -3.092 111.538 114.554 0.126 0.000 3.051 184 T HA 0.023 4.373 4.350 0.000 0.000 0.255 184 T C 0.878 175.621 174.700 0.071 0.000 1.085 184 T CA 0.049 62.203 62.100 0.090 0.000 1.109 184 T CB -0.218 68.689 68.868 0.064 0.000 0.921 184 T HN 0.183 nan 8.240 nan 0.000 0.488 185 H N 3.356 122.431 119.070 0.009 0.000 2.964 185 H HA 0.151 4.707 4.556 0.000 0.000 0.328 185 H C -1.472 173.774 175.328 -0.137 0.000 1.030 185 H CA -1.426 54.578 56.048 -0.074 0.000 1.445 185 H CB 1.080 30.764 29.762 -0.129 0.000 1.449 185 H HN -0.042 nan 8.280 nan 0.000 0.581 186 P HA -0.149 nan 4.420 nan 0.000 0.220 186 P C 0.379 177.693 177.300 0.023 0.000 1.148 186 P CA 1.430 64.535 63.100 0.009 0.000 0.803 186 P CB 0.199 31.880 31.700 -0.032 0.000 0.782 187 N N -0.650 118.074 118.700 0.040 0.000 2.453 187 N HA -0.111 4.629 4.740 0.000 0.000 0.183 187 N C 1.578 176.882 175.510 -0.343 0.000 1.041 187 N CA -0.032 52.829 53.050 -0.316 0.000 0.900 187 N CB -0.431 37.544 38.487 -0.854 0.000 0.961 187 N HN 0.034 nan 8.380 nan 0.000 0.443 188 L N 0.947 122.003 121.223 -0.279 0.000 2.083 188 L HA -0.106 4.234 4.340 0.000 0.000 0.209 188 L C 1.893 178.786 176.870 0.038 0.000 1.083 188 L CA 1.370 56.189 54.840 -0.035 0.000 0.752 188 L CB -0.420 41.671 42.059 0.053 0.000 0.899 188 L HN -0.058 nan 8.230 nan 0.000 0.433 189 V N -0.174 119.776 119.914 0.059 0.000 2.358 189 V HA -0.263 3.857 4.120 0.000 0.000 0.246 189 V C 2.708 178.944 176.094 0.236 0.000 1.047 189 V CA 1.954 64.347 62.300 0.156 0.000 1.035 189 V CB -0.669 31.258 31.823 0.173 0.000 0.658 189 V HN 0.451 nan 8.190 nan 0.000 0.452 190 R N 0.002 120.583 120.500 0.134 0.000 2.073 190 R HA -0.131 4.209 4.340 0.000 0.000 0.234 190 R C 2.439 178.829 176.300 0.150 0.000 1.134 190 R CA 1.207 57.387 56.100 0.133 0.000 0.952 190 R CB -0.313 30.019 30.300 0.052 0.000 0.850 190 R HN 0.357 nan 8.270 nan 0.000 0.433 191 K N 0.807 121.272 120.400 0.108 0.000 2.155 191 K HA -0.045 4.275 4.320 0.000 0.000 0.203 191 K C 2.153 178.806 176.600 0.089 0.000 1.052 191 K CA 0.935 57.288 56.287 0.110 0.000 0.948 191 K CB -0.222 32.363 32.500 0.141 0.000 0.728 191 K HN 0.224 nan 8.250 nan 0.000 0.448 192 L N -0.533 120.731 121.223 0.068 0.000 2.046 192 L HA -0.129 4.211 4.340 0.000 0.000 0.208 192 L C 2.338 179.172 176.870 -0.060 0.000 1.077 192 L CA 1.180 56.008 54.840 -0.021 0.000 0.747 192 L CB -0.465 41.544 42.059 -0.084 0.000 0.896 192 L HN -0.001 nan 8.230 nan 0.000 0.432 193 F N -0.526 119.436 119.950 0.020 0.000 2.171 193 F HA -0.259 4.268 4.527 0.000 0.000 0.300 193 F C 2.965 178.774 175.800 0.016 0.000 1.090 193 F CA 1.708 59.718 58.000 0.017 0.000 1.293 193 F CB -0.384 38.626 39.000 0.016 0.000 1.013 193 F HN 0.008 nan 8.300 nan 0.000 0.486 194 S N 0.235 116.046 115.700 0.183 0.000 2.382 194 S HA -0.164 4.306 4.470 0.000 0.000 0.228 194 S C 2.103 176.745 174.600 0.069 0.000 1.027 194 S CA 1.137 59.403 58.200 0.111 0.000 0.991 194 S CB -0.399 62.852 63.200 0.086 0.000 0.823 194 S HN 0.312 nan 8.310 nan 0.000 0.469 195 L N 0.894 122.144 121.223 0.044 0.000 2.046 195 L HA -0.039 4.301 4.340 0.000 0.000 0.208 195 L C 2.633 179.507 176.870 0.007 0.000 1.077 195 L CA 1.183 56.033 54.840 0.016 0.000 0.747 195 L CB -0.446 41.611 42.059 -0.003 0.000 0.896 195 L HN 0.293 nan 8.230 nan 0.000 0.432 196 E N -0.428 119.767 120.200 -0.008 0.000 2.299 196 E HA 0.039 4.389 4.350 0.000 0.000 0.193 196 E C 0.209 176.830 176.600 0.033 0.000 0.998 196 E CA 0.424 56.813 56.400 -0.018 0.000 0.851 196 E CB 0.422 30.063 29.700 -0.100 0.000 0.795 196 E HN 0.195 nan 8.360 nan 0.000 0.492 197 V N 2.880 122.840 119.914 0.077 0.000 2.325 197 V HA 0.126 4.246 4.120 0.000 0.000 0.280 197 V C -1.897 174.236 176.094 0.065 0.000 1.016 197 V CA -1.276 61.081 62.300 0.093 0.000 0.818 197 V CB 1.734 33.655 31.823 0.163 0.000 1.019 197 V HN -0.111 nan 8.190 nan 0.000 0.434 198 P HA -0.134 nan 4.420 nan 0.000 0.217 198 P C 1.257 178.576 177.300 0.032 0.000 1.148 198 P CA 1.119 64.239 63.100 0.033 0.000 0.828 198 P CB 0.454 32.169 31.700 0.025 0.000 0.783 199 E N -1.100 119.121 120.200 0.035 0.000 2.204 199 E HA -0.103 4.247 4.350 0.000 0.000 0.194 199 E C 1.895 178.511 176.600 0.027 0.000 0.989 199 E CA 0.810 57.226 56.400 0.027 0.000 0.824 199 E CB -0.681 29.034 29.700 0.025 0.000 0.756 199 E HN 0.292 nan 8.360 nan 0.000 0.477 200 I N 0.194 120.789 120.570 0.042 0.000 2.333 200 I HA -0.150 4.020 4.170 0.000 0.000 0.246 200 I C 2.231 178.369 176.117 0.036 0.000 1.106 200 I CA 0.783 62.107 61.300 0.040 0.000 1.411 200 I CB -0.186 37.855 38.000 0.069 0.000 1.082 200 I HN 0.098 nan 8.210 nan 0.000 0.420 201 A N 1.071 123.915 122.820 0.041 0.000 1.972 201 A HA -0.234 4.086 4.320 0.000 0.000 0.219 201 A C 1.746 179.343 177.584 0.022 0.000 1.169 201 A CA 2.058 54.115 52.037 0.032 0.000 0.635 201 A CB -0.565 18.454 19.000 0.032 0.000 0.810 201 A HN 0.595 nan 8.150 nan 0.000 0.446 202 D N -2.493 117.918 120.400 0.019 0.000 2.339 202 D HA 0.283 4.923 4.640 0.000 0.000 0.217 202 D C 1.124 177.429 176.300 0.009 0.000 1.050 202 D CA 0.886 54.894 54.000 0.013 0.000 0.856 202 D CB -0.445 40.362 40.800 0.012 0.000 0.922 202 D HN 0.736 nan 8.370 nan 0.000 0.518 203 G N -0.307 108.498 108.800 0.009 0.000 2.176 203 G HA2 -0.340 3.620 3.960 0.000 0.000 0.253 203 G HA3 -0.340 3.620 3.960 0.000 0.000 0.253 203 G C 1.259 176.157 174.900 -0.002 0.000 0.979 203 G CA 0.469 45.570 45.100 0.002 0.000 0.641 203 G HN 0.336 nan 8.290 nan 0.000 0.530 204 S N -1.222 114.479 115.700 0.002 0.000 2.428 204 S HA 0.292 4.762 4.470 0.000 0.000 0.230 204 S C 0.916 175.512 174.600 -0.006 0.000 1.014 204 S CA 1.189 59.389 58.200 -0.001 0.000 0.957 204 S CB 0.475 63.677 63.200 0.004 0.000 0.784 204 S HN 0.635 nan 8.310 nan 0.000 0.499 205 V N 2.500 122.410 119.914 -0.006 0.000 2.656 205 V HA 0.362 4.482 4.120 0.000 0.000 0.307 205 V C -0.760 175.318 176.094 -0.026 0.000 1.051 205 V CA -1.000 61.291 62.300 -0.016 0.000 0.893 205 V CB 2.089 33.907 31.823 -0.008 0.000 0.999 205 V HN 0.346 nan 8.190 nan 0.000 0.426 206 E N 4.598 124.769 120.200 -0.048 0.000 2.195 206 E HA 0.683 5.033 4.350 0.000 0.000 0.271 206 E C -1.175 175.372 176.600 -0.087 0.000 0.923 206 E CA -0.843 55.519 56.400 -0.064 0.000 0.790 206 E CB 2.553 32.203 29.700 -0.083 0.000 1.155 206 E HN 0.515 nan 8.360 nan 0.000 0.402 207 I N 3.275 123.796 120.570 -0.081 0.000 2.312 207 I HA 0.017 4.187 4.170 0.000 0.000 0.291 207 I C 0.739 176.795 176.117 -0.102 0.000 1.031 207 I CA -0.350 60.891 61.300 -0.098 0.000 1.293 207 I CB 1.216 39.163 38.000 -0.088 0.000 1.403 207 I HN 0.542 nan 8.210 nan 0.000 0.484 208 V N 6.028 125.860 119.914 -0.137 0.000 2.649 208 V HA 0.150 4.270 4.120 0.000 0.000 0.248 208 V C 0.857 176.902 176.094 -0.081 0.000 1.054 208 V CA 1.086 63.268 62.300 -0.198 0.000 1.073 208 V CB -0.204 31.349 31.823 -0.450 0.000 0.699 208 V HN 0.846 nan 8.190 nan 0.000 0.463 209 A N -1.002 121.815 122.820 -0.004 0.000 2.604 209 A HA 0.730 5.050 4.320 0.000 0.000 0.295 209 A C -1.538 176.074 177.584 0.046 0.000 1.067 209 A CA -0.361 51.709 52.037 0.055 0.000 0.683 209 A CB 1.989 21.086 19.000 0.162 0.000 1.281 209 A HN -0.048 nan 8.150 nan 0.000 0.407 210 V N 0.398 120.336 119.914 0.039 0.000 2.638 210 V HA 0.774 4.894 4.120 0.000 0.000 0.306 210 V C 0.028 176.141 176.094 0.031 0.000 1.052 210 V CA -0.090 62.229 62.300 0.030 0.000 0.885 210 V CB 1.769 33.606 31.823 0.023 0.000 0.999 210 V HN 1.675 nan 8.190 nan 0.000 0.424 211 A N 4.869 127.707 122.820 0.030 0.000 2.310 211 A HA 0.850 5.170 4.320 0.000 0.000 0.304 211 A C -0.428 177.170 177.584 0.023 0.000 1.231 211 A CA -0.632 51.417 52.037 0.019 0.000 0.799 211 A CB 0.854 19.862 19.000 0.013 0.000 1.162 211 A HN 0.832 nan 8.150 nan 0.000 0.486 212 R N 2.017 122.527 120.500 0.017 0.000 2.562 212 R HA 0.523 4.863 4.340 0.000 0.000 0.298 212 R C -1.124 175.194 176.300 0.030 0.000 0.961 212 R CA -0.265 55.853 56.100 0.030 0.000 0.881 212 R CB 1.267 31.583 30.300 0.026 0.000 1.159 212 R HN 0.730 nan 8.270 nan 0.000 0.450 213 E N 2.925 123.158 120.200 0.055 0.000 2.256 213 E HA 0.274 4.624 4.350 0.000 0.000 0.243 213 E C -0.897 175.790 176.600 0.145 0.000 0.925 213 E CA -0.602 55.843 56.400 0.075 0.000 0.748 213 E CB 1.718 31.439 29.700 0.035 0.000 1.206 213 E HN 0.698 nan 8.360 nan 0.000 0.428 214 A N 1.745 124.634 122.820 0.114 0.000 2.546 214 A HA 0.404 4.724 4.320 0.000 0.000 0.243 214 A C 1.388 179.034 177.584 0.103 0.000 1.063 214 A CA 0.984 53.080 52.037 0.098 0.000 0.757 214 A CB -0.174 18.872 19.000 0.076 0.000 0.991 214 A HN 0.868 nan 8.150 nan 0.000 0.503 215 G N 1.195 110.004 108.800 0.015 0.000 2.195 215 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 215 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 215 G C 0.672 175.378 174.900 -0.322 0.000 0.984 215 G CA 0.771 45.785 45.100 -0.143 0.000 0.633 215 G HN 0.926 nan 8.290 nan 0.000 0.525 216 H N -0.788 118.291 119.070 0.015 0.000 2.162 216 H HA 0.356 4.912 4.556 0.000 0.000 0.228 216 H C 1.183 176.521 175.328 0.017 0.000 0.941 216 H CA 0.928 56.983 56.048 0.013 0.000 1.213 216 H CB 1.012 30.780 29.762 0.010 0.000 1.318 216 H HN 0.473 nan 8.280 nan 0.000 0.496 217 R N 0.620 121.220 120.500 0.168 0.000 2.634 217 R HA 0.355 4.695 4.340 0.000 0.000 0.263 217 R C -1.731 174.620 176.300 0.085 0.000 1.060 217 R CA -0.251 55.910 56.100 0.101 0.000 0.898 217 R CB 1.957 32.308 30.300 0.085 0.000 1.253 217 R HN 0.115 nan 8.270 nan 0.000 0.461 218 S N 1.834 117.582 115.700 0.080 0.000 2.536 218 S HA 0.515 4.985 4.470 0.000 0.000 0.298 218 S C -1.261 173.377 174.600 0.064 0.000 1.083 218 S CA -0.897 57.346 58.200 0.072 0.000 0.995 218 S CB 1.872 65.127 63.200 0.091 0.000 1.058 218 S HN 0.434 nan 8.310 nan 0.000 0.488 219 K N 2.122 122.549 120.400 0.045 0.000 2.182 219 K HA 0.624 4.944 4.320 0.000 0.000 0.262 219 K C -0.569 176.048 176.600 0.029 0.000 0.957 219 K CA -0.562 55.746 56.287 0.036 0.000 0.842 219 K CB 1.314 33.829 32.500 0.024 0.000 1.099 219 K HN 0.659 nan 8.250 nan 0.000 0.438 220 I N -1.304 119.266 120.570 0.001 0.000 2.569 220 I HA 0.694 4.864 4.170 0.000 0.000 0.296 220 I C -0.856 175.261 176.117 0.001 0.000 1.028 220 I CA -0.965 60.312 61.300 -0.039 0.000 1.082 220 I CB 2.204 40.086 38.000 -0.197 0.000 1.264 220 I HN 0.510 nan 8.210 nan 0.000 0.429 221 A N 5.926 128.780 122.820 0.056 0.000 2.304 221 A HA 0.805 5.125 4.320 0.000 0.000 0.323 221 A C -0.334 177.254 177.584 0.007 0.000 1.195 221 A CA -0.523 51.590 52.037 0.126 0.000 0.826 221 A CB 1.294 20.504 19.000 0.350 0.000 1.184 221 A HN 1.140 nan 8.150 nan 0.000 0.496 222 V N 0.711 120.621 119.914 -0.006 0.000 2.914 222 V HA 0.995 5.115 4.120 0.000 0.000 0.314 222 V C -0.568 175.514 176.094 -0.020 0.000 1.084 222 V CA -1.009 61.258 62.300 -0.054 0.000 0.963 222 V CB 1.697 33.467 31.823 -0.089 0.000 1.025 222 V HN 1.274 nan 8.190 nan 0.000 0.432 223 R N 1.364 121.836 120.500 -0.046 0.000 2.707 223 R HA 0.738 5.078 4.340 0.000 0.000 0.272 223 R C -0.927 175.356 176.300 -0.028 0.000 1.011 223 R CA -0.370 55.719 56.100 -0.018 0.000 0.893 223 R CB 1.780 32.079 30.300 -0.002 0.000 1.233 223 R HN 0.828 nan 8.270 nan 0.000 0.464 224 S N 0.605 116.297 115.700 -0.012 0.000 2.537 224 S HA 0.205 4.675 4.470 0.000 0.000 0.275 224 S C 0.000 174.591 174.600 -0.015 0.000 1.272 224 S CA -0.733 57.460 58.200 -0.013 0.000 1.050 224 S CB 0.603 63.799 63.200 -0.005 0.000 0.961 224 S HN 0.692 nan 8.310 nan 0.000 0.496 225 N N 2.530 121.220 118.700 -0.016 0.000 2.280 225 N HA 0.143 4.883 4.740 0.000 0.000 0.192 225 N C -0.833 174.672 175.510 -0.009 0.000 1.109 225 N CA 0.246 53.287 53.050 -0.016 0.000 0.855 225 N CB 0.582 39.058 38.487 -0.018 0.000 0.974 225 N HN 0.304 nan 8.380 nan 0.000 0.482 226 V N 1.106 121.016 119.914 -0.006 0.000 2.444 226 V HA 0.488 4.608 4.120 0.000 0.000 0.294 226 V C 0.034 176.127 176.094 -0.002 0.000 1.022 226 V CA -1.550 60.748 62.300 -0.003 0.000 0.850 226 V CB 1.399 33.222 31.823 -0.001 0.000 0.992 226 V HN 0.115 nan 8.190 nan 0.000 0.426 227 A N 3.728 126.547 122.820 -0.002 0.000 2.566 227 A HA 0.485 4.805 4.320 0.000 0.000 0.245 227 A C 1.570 179.154 177.584 -0.000 0.000 1.056 227 A CA 0.992 53.028 52.037 -0.001 0.000 0.757 227 A CB -0.536 18.463 19.000 -0.001 0.000 0.979 227 A HN 2.263 nan 8.150 nan 0.000 0.508 228 G N 0.853 109.653 108.800 -0.001 0.000 2.225 228 G HA2 -0.159 3.801 3.960 0.000 0.000 0.254 228 G HA3 -0.159 3.801 3.960 0.000 0.000 0.254 228 G C 0.147 175.048 174.900 0.001 0.000 0.988 228 G CA 0.367 45.467 45.100 0.000 0.000 0.625 228 G HN 1.587 nan 8.290 nan 0.000 0.527 229 L N 1.655 122.878 121.223 0.001 0.000 2.331 229 L HA 0.662 5.002 4.340 0.000 0.000 0.278 229 L C 0.266 177.138 176.870 0.003 0.000 1.106 229 L CA -1.057 53.785 54.840 0.003 0.000 0.824 229 L CB 1.018 43.079 42.059 0.003 0.000 1.142 229 L HN 0.194 nan 8.230 nan 0.000 0.443 230 N N 3.969 122.672 118.700 0.005 0.000 2.415 230 N HA 0.213 4.953 4.740 0.000 0.000 0.250 230 N C 0.604 176.118 175.510 0.007 0.000 1.127 230 N CA 0.566 53.619 53.050 0.006 0.000 0.945 230 N CB 1.284 39.776 38.487 0.008 0.000 1.196 230 N HN 0.805 nan 8.380 nan 0.000 0.499 231 A N 4.778 127.599 122.820 0.002 0.000 1.873 231 A HA -0.130 4.190 4.320 0.000 0.000 0.215 231 A C 2.066 179.650 177.584 -0.001 0.000 1.186 231 A CA 1.221 53.257 52.037 -0.002 0.000 0.616 231 A CB -0.413 18.580 19.000 -0.011 0.000 0.823 231 A HN 0.726 nan 8.150 nan 0.000 0.442 232 K N -0.624 119.776 120.400 0.000 0.000 2.032 232 K HA -0.134 4.187 4.320 0.000 0.000 0.209 232 K C 2.029 178.641 176.600 0.020 0.000 1.048 232 K CA 1.496 57.785 56.287 0.004 0.000 0.927 232 K CB -0.548 31.956 32.500 0.008 0.000 0.712 232 K HN 0.395 nan 8.250 nan 0.000 0.441 233 G N 0.296 109.108 108.800 0.021 0.000 2.422 233 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 233 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 233 G C 1.554 176.476 174.900 0.038 0.000 1.146 233 G CA 0.916 46.033 45.100 0.028 0.000 0.769 233 G HN 0.446 nan 8.290 nan 0.000 0.547 234 A N -0.188 122.653 122.820 0.035 0.000 1.933 234 A HA -0.061 4.259 4.320 0.000 0.000 0.218 234 A C 2.514 180.144 177.584 0.077 0.000 1.175 234 A CA 1.776 53.840 52.037 0.045 0.000 0.628 234 A CB -0.813 18.209 19.000 0.036 0.000 0.814 234 A HN 0.430 nan 8.150 nan 0.000 0.444 235 C N -1.052 118.296 119.300 0.080 0.000 2.467 235 C HA 0.139 4.599 4.460 0.000 0.000 0.279 235 C C 2.502 177.622 174.990 0.218 0.000 1.347 235 C CA 0.466 59.577 59.018 0.156 0.000 1.748 235 C CB -1.164 26.589 27.740 0.021 0.000 1.977 235 C HN 0.619 nan 8.230 nan 0.000 0.501 236 I N 0.688 121.335 120.570 0.129 0.000 2.233 236 I HA 0.121 4.291 4.170 0.000 0.000 0.243 236 I C 1.583 177.754 176.117 0.091 0.000 1.093 236 I CA 1.596 62.966 61.300 0.117 0.000 1.380 236 I CB -0.890 37.155 38.000 0.074 0.000 1.067 236 I HN 0.525 nan 8.210 nan 0.000 0.413 237 G N 0.692 109.534 108.800 0.071 0.000 2.781 237 G HA2 -0.152 3.808 3.960 0.000 0.000 0.683 237 G HA3 -0.152 3.808 3.960 0.000 0.000 0.683 237 G C -2.799 172.123 174.900 0.036 0.000 1.390 237 G CA -1.165 43.965 45.100 0.050 0.000 0.850 237 G HN 0.056 nan 8.290 nan 0.000 0.557 238 P HA 0.323 nan 4.420 nan 0.000 0.267 238 P C 1.032 178.344 177.300 0.019 0.000 1.205 238 P CA 0.487 63.600 63.100 0.020 0.000 0.765 238 P CB 0.381 32.090 31.700 0.016 0.000 0.828 239 M N 1.393 121.004 119.600 0.018 0.000 2.762 239 M HA -0.260 4.220 4.480 0.000 0.000 0.190 239 M C 1.018 177.330 176.300 0.019 0.000 0.586 239 M CA 1.370 56.680 55.300 0.017 0.000 0.620 239 M CB -2.993 29.614 32.600 0.012 0.000 2.269 239 M HN 0.778 nan 8.290 nan 0.000 0.563 240 G N 0.267 109.083 108.800 0.027 0.000 2.153 240 G HA2 -0.346 3.614 3.960 0.000 0.000 0.252 240 G HA3 -0.346 3.614 3.960 0.000 0.000 0.252 240 G C 0.318 175.233 174.900 0.025 0.000 0.994 240 G CA 1.163 46.283 45.100 0.033 0.000 0.698 240 G HN 0.617 nan 8.290 nan 0.000 0.521 241 Q N -0.093 119.717 119.800 0.018 0.000 2.170 241 Q HA 0.064 4.404 4.340 0.000 0.000 0.203 241 Q C 2.659 178.655 176.000 -0.006 0.000 0.976 241 Q CA 2.171 57.977 55.803 0.004 0.000 0.858 241 Q CB -0.174 28.566 28.738 0.002 0.000 0.907 241 Q HN 0.752 nan 8.270 nan 0.000 0.433 242 R N -0.957 119.548 120.500 0.009 0.000 2.057 242 R HA -0.054 4.286 4.340 0.000 0.000 0.229 242 R C 2.350 178.616 176.300 -0.056 0.000 1.136 242 R CA 1.349 57.442 56.100 -0.011 0.000 0.952 242 R CB -0.760 29.566 30.300 0.043 0.000 0.848 242 R HN 0.209 nan 8.270 nan 0.000 0.430 243 V N 1.432 121.366 119.914 0.033 0.000 2.407 243 V HA -0.228 3.892 4.120 0.000 0.000 0.248 243 V C 2.021 178.095 176.094 -0.033 0.000 1.055 243 V CA 1.683 64.007 62.300 0.039 0.000 1.049 243 V CB -0.272 31.670 31.823 0.198 0.000 0.662 243 V HN 0.251 nan 8.190 nan 0.000 0.455 244 R N 0.016 120.507 120.500 -0.015 0.000 2.115 244 R HA -0.096 4.244 4.340 0.000 0.000 0.230 244 R C 2.112 178.378 176.300 -0.056 0.000 1.111 244 R CA 1.628 57.714 56.100 -0.024 0.000 0.976 244 R CB -0.385 29.910 30.300 -0.008 0.000 0.870 244 R HN 0.505 nan 8.270 nan 0.000 0.445 245 N N 0.034 118.687 118.700 -0.078 0.000 2.188 245 N HA -0.108 4.632 4.740 0.000 0.000 0.184 245 N C 1.710 177.136 175.510 -0.141 0.000 1.018 245 N CA 0.963 53.956 53.050 -0.094 0.000 0.858 245 N CB -0.147 38.285 38.487 -0.092 0.000 0.989 245 N HN -0.000 nan 8.380 nan 0.000 0.426 246 V N 1.292 121.064 119.914 -0.237 0.000 2.307 246 V HA -0.169 3.951 4.120 0.000 0.000 0.245 246 V C 2.302 178.305 176.094 -0.152 0.000 1.045 246 V CA 1.273 63.393 62.300 -0.300 0.000 1.024 246 V CB -0.433 30.982 31.823 -0.681 0.000 0.651 246 V HN 0.270 nan 8.190 nan 0.000 0.449 247 M N -0.188 119.352 119.600 -0.099 0.000 2.080 247 M HA -0.204 4.276 4.480 0.000 0.000 0.260 247 M C 2.462 178.736 176.300 -0.043 0.000 1.068 247 M CA 2.099 57.375 55.300 -0.041 0.000 1.109 247 M CB -0.569 32.023 32.600 -0.013 0.000 1.342 247 M HN 0.324 nan 8.290 nan 0.000 0.405 248 S N -0.036 115.634 115.700 -0.050 0.000 2.368 248 S HA -0.176 4.294 4.470 0.000 0.000 0.225 248 S C 1.723 176.295 174.600 -0.046 0.000 1.030 248 S CA 1.608 59.782 58.200 -0.044 0.000 0.999 248 S CB -0.299 62.875 63.200 -0.042 0.000 0.844 248 S HN 0.414 nan 8.310 nan 0.000 0.459 249 E N 1.639 121.806 120.200 -0.055 0.000 2.110 249 E HA -0.064 4.286 4.350 0.000 0.000 0.193 249 E C 1.057 177.638 176.600 -0.032 0.000 0.988 249 E CA 1.005 57.379 56.400 -0.044 0.000 0.804 249 E CB -0.321 29.348 29.700 -0.052 0.000 0.745 249 E HN 0.474 nan 8.360 nan 0.000 0.458 250 L N 0.546 121.750 121.223 -0.033 0.000 2.779 250 L HA 0.198 4.538 4.340 0.000 0.000 0.239 250 L C 0.198 177.048 176.870 -0.034 0.000 1.245 250 L CA 0.165 54.995 54.840 -0.018 0.000 1.064 250 L CB -0.354 41.703 42.059 -0.003 0.000 1.350 250 L HN 0.007 nan 8.230 nan 0.000 0.455 251 S N 0.482 116.154 115.700 -0.047 0.000 3.521 251 S HA -0.234 4.236 4.470 0.000 0.000 0.328 251 S C 1.319 175.885 174.600 -0.056 0.000 1.165 251 S CA 0.822 58.984 58.200 -0.063 0.000 0.941 251 S CB -1.320 61.824 63.200 -0.093 0.000 0.951 251 S HN 0.964 nan 8.310 nan 0.000 0.539 252 G N 0.225 109.001 108.800 -0.041 0.000 2.176 252 G HA2 -0.282 3.678 3.960 0.000 0.000 0.232 252 G HA3 -0.282 3.678 3.960 0.000 0.000 0.232 252 G C -0.258 174.629 174.900 -0.022 0.000 0.986 252 G CA 0.392 45.472 45.100 -0.032 0.000 0.643 252 G HN 0.879 nan 8.290 nan 0.000 0.522 253 E N 1.438 121.625 120.200 -0.022 0.000 2.608 253 E HA 0.175 4.525 4.350 0.000 0.000 0.259 253 E C 0.420 177.035 176.600 0.024 0.000 0.951 253 E CA 0.104 56.504 56.400 -0.001 0.000 0.945 253 E CB 0.387 30.094 29.700 0.011 0.000 0.916 253 E HN 0.155 nan 8.360 nan 0.000 0.477 254 K N 4.171 124.595 120.400 0.039 0.000 2.295 254 K HA 0.297 4.617 4.320 0.000 0.000 0.270 254 K C -0.038 176.607 176.600 0.075 0.000 1.011 254 K CA -0.042 56.276 56.287 0.051 0.000 0.953 254 K CB 0.621 33.151 32.500 0.050 0.000 0.956 254 K HN 0.465 nan 8.250 nan 0.000 0.477 255 I N 2.189 122.814 120.570 0.092 0.000 2.466 255 I HA 0.120 4.290 4.170 0.000 0.000 0.289 255 I C -0.792 175.390 176.117 0.108 0.000 1.026 255 I CA -0.852 60.527 61.300 0.131 0.000 1.078 255 I CB 2.065 40.206 38.000 0.236 0.000 1.249 255 I HN 0.304 nan 8.210 nan 0.000 0.429 256 D N 7.511 127.958 120.400 0.079 0.000 2.329 256 D HA 0.452 5.092 4.640 0.000 0.000 0.232 256 D C -0.176 176.147 176.300 0.038 0.000 1.088 256 D CA -0.080 53.953 54.000 0.054 0.000 0.835 256 D CB 1.765 42.587 40.800 0.036 0.000 1.078 256 D HN 0.277 nan 8.370 nan 0.000 0.495 257 I N 3.423 124.012 120.570 0.031 0.000 2.325 257 I HA 0.207 4.377 4.170 0.000 0.000 0.291 257 I C -0.107 176.017 176.117 0.012 0.000 1.019 257 I CA -0.483 60.810 61.300 -0.012 0.000 1.302 257 I CB 0.740 38.729 38.000 -0.019 0.000 1.401 257 I HN 0.089 nan 8.210 nan 0.000 0.485 258 I N 5.050 125.636 120.570 0.026 0.000 2.474 258 I HA 0.279 4.449 4.170 0.000 0.000 0.294 258 I C -0.115 176.053 176.117 0.085 0.000 1.005 258 I CA -0.721 60.623 61.300 0.075 0.000 1.113 258 I CB 1.583 39.665 38.000 0.136 0.000 1.289 258 I HN 0.431 nan 8.210 nan 0.000 0.436 259 D N 4.648 125.092 120.400 0.074 0.000 2.343 259 D HA 0.036 4.676 4.640 0.000 0.000 0.255 259 D C -0.219 176.110 176.300 0.048 0.000 1.187 259 D CA 0.098 54.127 54.000 0.048 0.000 0.875 259 D CB 0.745 41.553 40.800 0.012 0.000 1.136 259 D HN 0.327 nan 8.370 nan 0.000 0.469 260 Y N 2.402 122.598 120.300 -0.173 0.000 2.480 260 Y HA 0.094 4.644 4.550 0.000 0.000 0.338 260 Y C 0.092 175.739 175.900 -0.422 0.000 1.220 260 Y CA 0.577 58.346 58.100 -0.551 0.000 1.430 260 Y CB 0.656 38.818 38.460 -0.498 0.000 1.311 260 Y HN 0.253 nan 8.280 nan 0.000 0.575 261 D N 3.732 123.243 120.400 -1.482 0.000 2.857 261 D HA 0.104 4.744 4.640 0.000 0.000 0.227 261 D C -0.454 175.175 176.300 -1.119 0.000 1.192 261 D CA -0.407 53.065 54.000 -0.880 0.000 0.857 261 D CB 1.780 42.348 40.800 -0.387 0.000 1.645 261 D HN 0.709 nan 8.370 nan 0.000 0.482 262 D N 0.913 120.975 120.400 -0.564 0.000 2.264 262 D HA -0.103 4.537 4.640 0.000 0.000 0.208 262 D C 0.101 176.299 176.300 -0.170 0.000 0.966 262 D CA 0.902 54.734 54.000 -0.280 0.000 0.864 262 D CB 0.285 41.055 40.800 -0.050 0.000 0.933 262 D HN 0.400 nan 8.370 nan 0.000 0.499 263 D N 0.030 120.321 120.400 -0.180 0.000 2.316 263 D HA 0.068 4.708 4.640 0.000 0.000 0.245 263 D C -1.691 174.525 176.300 -0.139 0.000 1.171 263 D CA -1.828 52.101 54.000 -0.118 0.000 0.856 263 D CB 1.870 42.606 40.800 -0.106 0.000 1.090 263 D HN -0.187 nan 8.370 nan 0.000 0.476 264 P HA -0.190 nan 4.420 nan 0.000 0.215 264 P C 0.954 177.973 177.300 -0.469 0.000 1.157 264 P CA 1.542 64.445 63.100 -0.328 0.000 0.874 264 P CB 0.115 31.536 31.700 -0.465 0.000 0.790 265 A N -0.250 122.338 122.820 -0.387 0.000 1.933 265 A HA -0.217 4.103 4.320 0.000 0.000 0.218 265 A C 2.263 179.719 177.584 -0.214 0.000 1.175 265 A CA 1.482 53.322 52.037 -0.327 0.000 0.628 265 A CB -0.965 17.900 19.000 -0.224 0.000 0.814 265 A HN 0.079 nan 8.150 nan 0.000 0.444 266 R N -1.911 118.498 120.500 -0.153 0.000 2.073 266 R HA -0.016 4.324 4.340 0.000 0.000 0.229 266 R C 2.110 178.386 176.300 -0.041 0.000 1.120 266 R CA 1.328 57.370 56.100 -0.097 0.000 0.967 266 R CB -0.501 29.744 30.300 -0.092 0.000 0.862 266 R HN 0.690 nan 8.270 nan 0.000 0.436 267 F N 1.131 120.922 119.950 -0.264 0.000 2.134 267 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 267 F C 2.160 177.845 175.800 -0.191 0.000 1.097 267 F CA 0.840 58.691 58.000 -0.247 0.000 1.264 267 F CB 0.107 38.922 39.000 -0.307 0.000 1.001 267 F HN -0.233 nan 8.300 nan 0.000 0.479 268 V N 0.660 120.404 119.914 -0.282 0.000 2.295 268 V HA -0.351 3.769 4.120 0.000 0.000 0.246 268 V C 2.692 178.669 176.094 -0.195 0.000 1.049 268 V CA 1.812 63.916 62.300 -0.327 0.000 1.024 268 V CB -1.346 30.260 31.823 -0.362 0.000 0.648 268 V HN 0.496 nan 8.190 nan 0.000 0.447 269 A N 0.393 123.127 122.820 -0.145 0.000 1.883 269 A HA -0.260 4.060 4.320 0.000 0.000 0.217 269 A C 2.047 179.592 177.584 -0.065 0.000 1.186 269 A CA 2.224 54.204 52.037 -0.096 0.000 0.624 269 A CB -0.745 18.207 19.000 -0.081 0.000 0.822 269 A HN 0.599 nan 8.150 nan 0.000 0.444 270 N N 0.499 119.180 118.700 -0.031 0.000 2.120 270 N HA -0.106 4.634 4.740 0.000 0.000 0.188 270 N C 1.780 177.289 175.510 -0.001 0.000 1.024 270 N CA 1.658 54.716 53.050 0.013 0.000 0.852 270 N CB -0.643 37.899 38.487 0.093 0.000 1.003 270 N HN 0.474 nan 8.380 nan 0.000 0.424 271 A N 0.521 123.307 122.820 -0.056 0.000 2.070 271 A HA -0.004 4.316 4.320 0.000 0.000 0.220 271 A C 2.118 179.657 177.584 -0.075 0.000 1.159 271 A CA 0.744 52.724 52.037 -0.095 0.000 0.656 271 A CB -0.547 18.287 19.000 -0.278 0.000 0.800 271 A HN 0.247 nan 8.150 nan 0.000 0.453 272 L N -0.318 120.859 121.223 -0.077 0.000 2.552 272 L HA 0.031 4.371 4.340 0.000 0.000 0.227 272 L C 1.380 178.223 176.870 -0.045 0.000 1.146 272 L CA -0.106 54.695 54.840 -0.064 0.000 0.858 272 L CB -0.226 41.789 42.059 -0.073 0.000 0.969 272 L HN 0.322 nan 8.230 nan 0.000 0.451 273 S N 0.460 116.141 115.700 -0.031 0.000 2.558 273 S HA 0.028 4.498 4.470 0.000 0.000 0.291 273 S C -1.400 173.193 174.600 -0.012 0.000 1.306 273 S CA -1.011 57.179 58.200 -0.018 0.000 1.056 273 S CB 0.735 63.933 63.200 -0.003 0.000 0.836 273 S HN 0.001 nan 8.310 nan 0.000 0.504 274 P HA 0.184 nan 4.420 nan 0.000 0.245 274 P C -0.107 177.178 177.300 -0.026 0.000 1.212 274 P CA 0.163 63.257 63.100 -0.009 0.000 0.774 274 P CB -0.176 31.525 31.700 0.001 0.000 0.999 275 A N 0.227 123.021 122.820 -0.044 0.000 2.425 275 A HA 0.282 4.602 4.320 0.000 0.000 0.242 275 A C 0.376 177.921 177.584 -0.066 0.000 1.077 275 A CA 0.373 52.366 52.037 -0.073 0.000 0.781 275 A CB 0.041 18.988 19.000 -0.089 0.000 1.020 275 A HN -0.096 nan 8.150 nan 0.000 0.494 276 K N -0.134 120.216 120.400 -0.083 0.000 2.123 276 K HA 0.558 4.878 4.320 0.000 0.000 0.259 276 K C -0.293 176.263 176.600 -0.074 0.000 0.960 276 K CA -0.386 55.865 56.287 -0.061 0.000 0.872 276 K CB 1.719 34.195 32.500 -0.040 0.000 1.079 276 K HN 0.752 nan 8.250 nan 0.000 0.440 277 V N -0.198 119.683 119.914 -0.056 0.000 2.769 277 V HA 0.429 4.549 4.120 0.000 0.000 0.312 277 V C 0.448 176.518 176.094 -0.041 0.000 1.058 277 V CA -0.655 61.610 62.300 -0.057 0.000 0.952 277 V CB 1.759 33.546 31.823 -0.061 0.000 1.019 277 V HN 0.464 nan 8.190 nan 0.000 0.445 278 V N 2.386 122.278 119.914 -0.037 0.000 2.379 278 V HA 0.166 4.286 4.120 0.000 0.000 0.243 278 V C 1.052 177.129 176.094 -0.028 0.000 1.035 278 V CA 1.706 63.992 62.300 -0.023 0.000 1.035 278 V CB 0.054 31.868 31.823 -0.016 0.000 0.673 278 V HN 1.243 nan 8.190 nan 0.000 0.457 279 S N -1.777 113.901 115.700 -0.036 0.000 2.567 279 S HA 0.672 5.142 4.470 0.000 0.000 0.270 279 S C -1.390 173.178 174.600 -0.054 0.000 1.152 279 S CA -0.669 57.506 58.200 -0.041 0.000 0.835 279 S CB 2.227 65.409 63.200 -0.031 0.000 1.115 279 S HN -0.060 nan 8.310 nan 0.000 0.459 280 V N 1.773 121.647 119.914 -0.067 0.000 2.525 280 V HA 0.704 4.824 4.120 0.000 0.000 0.299 280 V C -0.496 175.548 176.094 -0.082 0.000 1.034 280 V CA -0.443 61.804 62.300 -0.088 0.000 0.863 280 V CB 1.688 33.430 31.823 -0.134 0.000 0.999 280 V HN 0.980 nan 8.190 nan 0.000 0.423 281 S N 3.103 118.768 115.700 -0.058 0.000 2.482 281 S HA 0.568 5.038 4.470 0.000 0.000 0.303 281 S C -0.281 174.312 174.600 -0.013 0.000 1.091 281 S CA -0.586 57.594 58.200 -0.034 0.000 1.057 281 S CB 2.006 65.199 63.200 -0.011 0.000 1.031 281 S HN 0.448 nan 8.310 nan 0.000 0.485 282 V N 4.787 124.704 119.914 0.005 0.000 2.415 282 V HA 0.088 4.208 4.120 0.000 0.000 0.267 282 V C 0.740 176.907 176.094 0.122 0.000 1.042 282 V CA -0.010 62.356 62.300 0.110 0.000 1.000 282 V CB 0.167 32.069 31.823 0.131 0.000 1.015 282 V HN 0.800 nan 8.190 nan 0.000 0.478 283 I N 3.175 123.830 120.570 0.141 0.000 2.400 283 I HA 0.096 4.266 4.170 0.000 0.000 0.248 283 I C 0.877 177.043 176.117 0.081 0.000 1.109 283 I CA 1.023 62.376 61.300 0.088 0.000 1.425 283 I CB -0.389 37.652 38.000 0.069 0.000 1.094 283 I HN 0.780 nan 8.210 nan 0.000 0.425 284 D N -0.768 119.694 120.400 0.102 0.000 2.736 284 D HA 0.183 4.823 4.640 0.000 0.000 0.243 284 D C 0.798 177.132 176.300 0.055 0.000 1.304 284 D CA -0.385 53.647 54.000 0.054 0.000 0.934 284 D CB 1.145 41.947 40.800 0.004 0.000 1.382 284 D HN 0.165 nan 8.370 nan 0.000 0.571 285 Q N 1.683 121.526 119.800 0.072 0.000 2.172 285 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 285 Q C 0.795 176.752 176.000 -0.072 0.000 0.964 285 Q CA 1.271 57.126 55.803 0.087 0.000 0.855 285 Q CB -0.167 28.647 28.738 0.127 0.000 0.918 285 Q HN 0.403 nan 8.270 nan 0.000 0.444 286 T N 0.927 115.441 114.554 -0.067 0.000 2.812 286 T HA 0.047 4.397 4.350 0.000 0.000 0.264 286 T C 1.891 176.491 174.700 -0.165 0.000 1.042 286 T CA 1.221 63.265 62.100 -0.093 0.000 1.140 286 T CB -0.230 68.606 68.868 -0.053 0.000 0.870 286 T HN 0.500 nan 8.240 nan 0.000 0.445 287 A N 0.486 123.206 122.820 -0.168 0.000 2.169 287 A HA 0.195 4.515 4.320 0.000 0.000 0.212 287 A C 0.875 178.245 177.584 -0.358 0.000 1.153 287 A CA 0.125 52.045 52.037 -0.196 0.000 0.756 287 A CB -0.226 18.702 19.000 -0.121 0.000 0.813 287 A HN 0.455 nan 8.150 nan 0.000 0.471 288 R N -1.841 118.329 120.500 -0.550 0.000 3.144 288 R HA -0.162 4.178 4.340 0.000 0.000 0.255 288 R C -0.238 175.674 176.300 -0.647 0.000 0.949 288 R CA 0.520 55.843 56.100 -1.296 0.000 0.649 288 R CB -2.125 27.219 30.300 -1.594 0.000 1.229 288 R HN 0.785 nan 8.270 nan 0.000 0.440 289 A N 0.641 123.410 122.820 -0.086 0.000 2.342 289 A HA 0.867 5.187 4.320 0.000 0.000 0.323 289 A C -0.275 177.553 177.584 0.406 0.000 1.125 289 A CA 0.111 52.255 52.037 0.178 0.000 0.785 289 A CB 1.747 20.785 19.000 0.063 0.000 1.221 289 A HN 0.515 nan 8.150 nan 0.000 0.463 290 A N 1.954 124.987 122.820 0.355 0.000 2.365 290 A HA 0.783 5.103 4.320 0.000 0.000 0.318 290 A C -0.105 177.527 177.584 0.080 0.000 1.091 290 A CA -0.709 51.440 52.037 0.188 0.000 0.763 290 A CB 0.940 19.973 19.000 0.055 0.000 1.248 290 A HN 0.933 nan 8.150 nan 0.000 0.442 291 R N 2.066 122.588 120.500 0.037 0.000 2.295 291 R HA 0.599 4.939 4.340 0.000 0.000 0.324 291 R C -1.754 174.537 176.300 -0.014 0.000 0.968 291 R CA -0.221 55.887 56.100 0.013 0.000 0.837 291 R CB 1.040 31.348 30.300 0.015 0.000 1.133 291 R HN 0.460 nan 8.270 nan 0.000 0.450 292 V N 5.487 125.388 119.914 -0.023 0.000 2.448 292 V HA 0.348 4.468 4.120 0.000 0.000 0.295 292 V C -0.315 175.757 176.094 -0.036 0.000 1.025 292 V CA -0.822 61.454 62.300 -0.040 0.000 0.859 292 V CB 1.823 33.615 31.823 -0.052 0.000 0.988 292 V HN 0.519 nan 8.190 nan 0.000 0.431 293 V N 5.847 125.739 119.914 -0.037 0.000 2.427 293 V HA 0.625 4.745 4.120 0.000 0.000 0.286 293 V C -0.003 176.064 176.094 -0.044 0.000 1.034 293 V CA -0.409 61.871 62.300 -0.033 0.000 0.893 293 V CB 1.757 33.566 31.823 -0.023 0.000 0.982 293 V HN 0.770 nan 8.190 nan 0.000 0.452 294 V N 3.213 123.094 119.914 -0.054 0.000 2.960 294 V HA 0.753 4.873 4.120 0.000 0.000 0.315 294 V C -2.850 173.196 176.094 -0.080 0.000 1.087 294 V CA -3.135 59.117 62.300 -0.080 0.000 0.982 294 V CB 1.937 33.693 31.823 -0.112 0.000 1.039 294 V HN 0.642 nan 8.190 nan 0.000 0.437 295 P HA 0.136 nan 4.420 nan 0.000 0.265 295 P C 0.084 177.324 177.300 -0.101 0.000 1.193 295 P CA 0.446 63.513 63.100 -0.056 0.000 0.765 295 P CB 0.473 32.130 31.700 -0.072 0.000 0.823 296 D N 2.200 122.616 120.400 0.028 0.000 2.149 296 D HA -0.198 4.442 4.640 0.000 0.000 0.198 296 D C 1.315 177.628 176.300 0.021 0.000 0.990 296 D CA 1.248 55.262 54.000 0.023 0.000 0.839 296 D CB -0.428 40.410 40.800 0.063 0.000 0.948 296 D HN 0.509 nan 8.370 nan 0.000 0.460 297 F N -0.271 119.677 119.950 -0.004 0.000 2.546 297 F HA 0.109 4.636 4.527 0.000 0.000 0.298 297 F C 1.466 177.264 175.800 -0.003 0.000 1.120 297 F CA 0.488 58.486 58.000 -0.003 0.000 1.456 297 F CB -0.377 38.622 39.000 -0.003 0.000 1.088 297 F HN -0.062 nan 8.300 nan 0.000 0.572 298 Q N 0.135 119.524 119.800 -0.685 0.000 2.194 298 Q HA 0.163 4.503 4.340 0.000 0.000 0.214 298 Q C 1.664 177.505 176.000 -0.265 0.000 0.838 298 Q CA -0.232 55.232 55.803 -0.566 0.000 0.972 298 Q CB 0.350 28.645 28.738 -0.738 0.000 1.131 298 Q HN 0.442 nan 8.270 nan 0.000 0.498 299 L N 0.331 121.449 121.223 -0.175 0.000 2.042 299 L HA -0.155 4.185 4.340 0.000 0.000 0.210 299 L C 1.911 178.735 176.870 -0.076 0.000 1.076 299 L CA 2.001 56.780 54.840 -0.103 0.000 0.749 299 L CB -0.458 41.564 42.059 -0.061 0.000 0.893 299 L HN 0.026 nan 8.230 nan 0.000 0.432 300 S N -0.667 114.996 115.700 -0.060 0.000 2.402 300 S HA -0.131 4.339 4.470 0.000 0.000 0.229 300 S C 1.779 176.351 174.600 -0.046 0.000 1.021 300 S CA 1.314 59.491 58.200 -0.039 0.000 0.974 300 S CB -0.453 62.736 63.200 -0.019 0.000 0.800 300 S HN 0.465 nan 8.310 nan 0.000 0.484 301 L N 1.835 123.018 121.223 -0.067 0.000 2.072 301 L HA 0.110 4.450 4.340 0.000 0.000 0.205 301 L C 2.303 179.134 176.870 -0.065 0.000 1.079 301 L CA 1.704 56.506 54.840 -0.063 0.000 0.752 301 L CB -0.920 41.089 42.059 -0.084 0.000 0.906 301 L HN 0.220 nan 8.230 nan 0.000 0.436 302 A N -0.256 122.512 122.820 -0.086 0.000 1.898 302 A HA -0.139 4.181 4.320 0.000 0.000 0.216 302 A C 2.243 179.794 177.584 -0.056 0.000 1.181 302 A CA 2.083 54.074 52.037 -0.076 0.000 0.620 302 A CB -0.798 18.148 19.000 -0.090 0.000 0.819 302 A HN 0.511 nan 8.150 nan 0.000 0.442 303 I N -1.201 119.339 120.570 -0.050 0.000 2.233 303 I HA 0.154 4.324 4.170 0.000 0.000 0.243 303 I C 1.464 177.560 176.117 -0.034 0.000 1.093 303 I CA 0.955 62.232 61.300 -0.039 0.000 1.380 303 I CB -0.691 37.289 38.000 -0.033 0.000 1.067 303 I HN 0.547 nan 8.210 nan 0.000 0.413 304 G N 1.363 110.144 108.800 -0.032 0.000 2.746 304 G HA2 -0.212 3.748 3.960 0.000 0.000 0.685 304 G HA3 -0.212 3.748 3.960 0.000 0.000 0.685 304 G C -0.278 174.609 174.900 -0.021 0.000 1.350 304 G CA -0.752 44.333 45.100 -0.024 0.000 0.837 304 G HN 0.179 nan 8.290 nan 0.000 0.564 305 K N 1.321 121.711 120.400 -0.015 0.000 2.436 305 K HA 0.165 4.485 4.320 0.000 0.000 0.282 305 K C 1.139 177.723 176.600 -0.027 0.000 1.044 305 K CA 1.099 57.377 56.287 -0.015 0.000 1.028 305 K CB -0.239 32.259 32.500 -0.004 0.000 0.919 305 K HN 0.727 nan 8.250 nan 0.000 0.474 306 E N 2.194 122.378 120.200 -0.027 0.000 2.883 306 E HA -0.284 4.066 4.350 0.000 0.000 0.271 306 E C 0.566 177.143 176.600 -0.037 0.000 1.049 306 E CA 0.552 56.931 56.400 -0.034 0.000 0.817 306 E CB -1.433 28.238 29.700 -0.048 0.000 1.407 306 E HN 1.125 nan 8.360 nan 0.000 0.434 307 G N 0.159 108.940 108.800 -0.032 0.000 2.159 307 G HA2 -0.439 3.521 3.960 0.000 0.000 0.256 307 G HA3 -0.439 3.521 3.960 0.000 0.000 0.256 307 G C 0.559 175.438 174.900 -0.035 0.000 0.977 307 G CA 0.794 45.875 45.100 -0.032 0.000 0.652 307 G HN 0.421 nan 8.290 nan 0.000 0.531 308 Q N -0.144 119.632 119.800 -0.039 0.000 2.096 308 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 308 Q C 2.295 178.278 176.000 -0.029 0.000 0.982 308 Q CA 2.133 57.912 55.803 -0.040 0.000 0.850 308 Q CB -0.196 28.517 28.738 -0.041 0.000 0.901 308 Q HN 0.629 nan 8.270 nan 0.000 0.422 309 N N -0.279 118.405 118.700 -0.027 0.000 2.106 309 N HA -0.108 4.632 4.740 0.000 0.000 0.188 309 N C 1.541 177.030 175.510 -0.034 0.000 1.029 309 N CA 1.636 54.669 53.050 -0.027 0.000 0.848 309 N CB -0.251 38.218 38.487 -0.029 0.000 1.007 309 N HN 0.318 nan 8.380 nan 0.000 0.423 310 A N 0.614 123.413 122.820 -0.035 0.000 1.902 310 A HA -0.136 4.184 4.320 0.000 0.000 0.217 310 A C 2.231 179.795 177.584 -0.033 0.000 1.181 310 A CA 1.459 53.475 52.037 -0.036 0.000 0.623 310 A CB -0.673 18.308 19.000 -0.031 0.000 0.818 310 A HN 0.403 nan 8.150 nan 0.000 0.443 311 R N -0.318 120.164 120.500 -0.030 0.000 2.066 311 R HA -0.034 4.306 4.340 0.000 0.000 0.232 311 R C 1.954 178.238 176.300 -0.027 0.000 1.131 311 R CA 1.546 57.630 56.100 -0.028 0.000 0.955 311 R CB -0.408 29.874 30.300 -0.031 0.000 0.851 311 R HN 0.496 nan 8.270 nan 0.000 0.432 312 L N 0.315 121.522 121.223 -0.027 0.000 2.083 312 L HA -0.097 4.243 4.340 0.000 0.000 0.209 312 L C 2.692 179.541 176.870 -0.036 0.000 1.083 312 L CA 1.180 56.007 54.840 -0.022 0.000 0.752 312 L CB -0.498 41.555 42.059 -0.011 0.000 0.899 312 L HN 0.355 nan 8.230 nan 0.000 0.433 313 A N -0.018 122.771 122.820 -0.052 0.000 1.930 313 A HA -0.109 4.211 4.320 0.000 0.000 0.217 313 A C 2.526 180.051 177.584 -0.098 0.000 1.175 313 A CA 1.565 53.547 52.037 -0.093 0.000 0.627 313 A CB -0.556 18.386 19.000 -0.097 0.000 0.815 313 A HN 0.386 nan 8.150 nan 0.000 0.443 314 A N -0.197 122.594 122.820 -0.049 0.000 1.898 314 A HA -0.117 4.203 4.320 0.000 0.000 0.216 314 A C 2.248 179.826 177.584 -0.011 0.000 1.181 314 A CA 1.387 53.415 52.037 -0.015 0.000 0.620 314 A CB -0.422 18.577 19.000 -0.002 0.000 0.819 314 A HN 0.526 nan 8.150 nan 0.000 0.442 315 R N -1.233 119.256 120.500 -0.017 0.000 2.075 315 R HA -0.069 4.271 4.340 0.000 0.000 0.232 315 R C 2.088 178.391 176.300 0.006 0.000 1.126 315 R CA 1.348 57.445 56.100 -0.005 0.000 0.963 315 R CB -0.513 29.783 30.300 -0.007 0.000 0.858 315 R HN 0.469 nan 8.270 nan 0.000 0.435 316 L N 0.769 121.982 121.223 -0.018 0.000 2.046 316 L HA -0.157 4.183 4.340 0.000 0.000 0.208 316 L C 2.298 179.167 176.870 -0.001 0.000 1.077 316 L CA 2.149 56.991 54.840 0.004 0.000 0.747 316 L CB -0.393 41.645 42.059 -0.035 0.000 0.896 316 L HN 0.285 nan 8.230 nan 0.000 0.432 317 T N -5.006 109.454 114.554 -0.157 0.000 3.051 317 T HA 0.287 4.637 4.350 0.000 0.000 0.255 317 T C 1.526 176.349 174.700 0.204 0.000 1.085 317 T CA 0.399 62.387 62.100 -0.187 0.000 1.109 317 T CB 0.083 68.669 68.868 -0.470 0.000 0.921 317 T HN 0.526 nan 8.240 nan 0.000 0.488 318 G N 0.390 109.266 108.800 0.126 0.000 2.179 318 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 318 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 318 G C -0.255 174.646 174.900 0.000 0.000 0.977 318 G CA -0.084 45.063 45.100 0.078 0.000 0.641 318 G HN 0.553 nan 8.290 nan 0.000 0.533 319 W N 0.917 122.180 121.300 -0.061 0.000 2.496 319 W HA 0.748 5.408 4.660 0.000 0.000 0.327 319 W C 0.936 177.420 176.519 -0.057 0.000 1.086 319 W CA -1.072 56.240 57.345 -0.054 0.000 1.222 319 W CB 0.752 30.169 29.460 -0.071 0.000 1.304 319 W HN 0.034 nan 8.180 nan 0.000 0.547 320 R N 2.967 123.527 120.500 0.100 0.000 2.491 320 R HA 0.380 4.720 4.340 0.000 0.000 0.283 320 R C -0.552 175.824 176.300 0.127 0.000 1.072 320 R CA -0.060 56.083 56.100 0.072 0.000 1.048 320 R CB 0.392 30.703 30.300 0.017 0.000 0.983 320 R HN 0.397 nan 8.270 nan 0.000 0.450 321 I N 2.106 122.716 120.570 0.067 0.000 2.439 321 I HA 0.119 4.289 4.170 0.000 0.000 0.283 321 I C -0.787 175.342 176.117 0.019 0.000 1.023 321 I CA -0.678 60.649 61.300 0.045 0.000 1.100 321 I CB 1.893 39.900 38.000 0.011 0.000 1.238 321 I HN 0.456 nan 8.210 nan 0.000 0.445 322 D N 7.908 128.320 120.400 0.020 0.000 2.427 322 D HA 0.474 5.114 4.640 0.000 0.000 0.226 322 D C -0.568 175.729 176.300 -0.005 0.000 1.076 322 D CA -0.171 53.833 54.000 0.007 0.000 0.849 322 D CB 0.909 41.718 40.800 0.015 0.000 1.052 322 D HN 0.292 nan 8.370 nan 0.000 0.515 323 I N 3.885 124.446 120.570 -0.015 0.000 2.385 323 I HA 0.462 4.632 4.170 0.000 0.000 0.294 323 I C 0.599 176.703 176.117 -0.023 0.000 0.988 323 I CA -0.700 60.584 61.300 -0.025 0.000 1.265 323 I CB 1.146 39.125 38.000 -0.035 0.000 1.388 323 I HN 0.134 nan 8.210 nan 0.000 0.480 324 R N 3.427 123.912 120.500 -0.025 0.000 2.771 324 R HA 0.586 4.926 4.340 0.000 0.000 0.274 324 R C -0.204 176.080 176.300 -0.026 0.000 0.987 324 R CA -0.924 55.164 56.100 -0.021 0.000 0.908 324 R CB 1.896 32.188 30.300 -0.013 0.000 1.213 324 R HN 0.752 nan 8.270 nan 0.000 0.468 325 G N -0.047 108.740 108.800 -0.022 0.000 2.580 325 G HA2 0.069 4.029 3.960 0.000 0.000 0.278 325 G HA3 0.069 4.029 3.960 0.000 0.000 0.278 325 G C 0.171 175.065 174.900 -0.009 0.000 1.212 325 G CA -0.406 44.681 45.100 -0.022 0.000 0.939 325 G HN 0.779 nan 8.290 nan 0.000 0.513 326 D N -1.030 119.370 120.400 0.000 0.000 2.325 326 D HA 0.265 4.905 4.640 0.000 0.000 0.225 326 D C 1.224 177.534 176.300 0.017 0.000 1.096 326 D CA 0.040 54.046 54.000 0.010 0.000 0.844 326 D CB -0.169 40.641 40.800 0.016 0.000 0.925 326 D HN 0.460 nan 8.370 nan 0.000 0.513 327 A N 1.331 124.162 122.820 0.018 0.000 2.445 327 A HA 0.423 4.743 4.320 0.000 0.000 0.242 327 A C -2.059 175.533 177.584 0.012 0.000 1.075 327 A CA -0.964 51.085 52.037 0.020 0.000 0.777 327 A CB -0.288 18.724 19.000 0.020 0.000 1.013 327 A HN 0.078 nan 8.150 nan 0.000 0.493 328 P HA 0.259 nan 4.420 nan 0.000 0.265 328 P C -2.220 175.084 177.300 0.007 0.000 1.193 328 P CA -0.492 62.612 63.100 0.008 0.000 0.765 328 P CB -0.325 31.380 31.700 0.008 0.000 0.823 329 P HA 0.266 nan 4.420 nan 0.000 0.273 329 P C -2.354 174.948 177.300 0.004 0.000 1.250 329 P CA -1.239 61.863 63.100 0.004 0.000 0.793 329 P CB -1.135 30.567 31.700 0.003 0.000 1.011 330 P HA 0.144 nan 4.420 nan 0.000 0.265 330 P C -2.214 175.087 177.300 0.002 0.000 1.187 330 P CA -0.456 62.645 63.100 0.003 0.000 0.766 330 P CB -1.149 30.552 31.700 0.002 0.000 0.820 331 P HA -0.010 nan 4.420 nan 0.000 0.266 331 P C -1.491 175.810 177.300 0.002 0.000 1.193 331 P CA -0.554 62.547 63.100 0.002 0.000 0.770 331 P CB -0.541 31.160 31.700 0.002 0.000 0.836 332 P HA -0.097 nan 4.420 nan 0.000 0.212 332 P C 0.231 177.532 177.300 0.001 0.000 1.178 332 P CA 1.448 64.549 63.100 0.002 0.000 0.915 332 P CB -0.412 31.289 31.700 0.002 0.000 0.788 333 G N 0.000 108.801 108.800 0.001 0.000 5.446 333 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 333 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 333 G CA 0.000 45.101 45.100 0.001 0.000 0.502 333 G HN 0.000 nan 8.290 nan 0.000 0.925