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 2q5e_1_D DATA FIRST_RESID 90 DATA SEQUENCE LLPEVTEEDQ GRICVVIDLD ETLVHSSFKP IXXADFIVPI EIEGTTHQVY DATA SEQUENCE VLKRPYVDEF LRRMGELFEC VLFTASLAKY ADPVTDLLDR CGVFRARLFR DATA SEQUENCE ESCVFHQGCY VKDLSRLGRD LRKTLILDNS PASYIFHPEN AVPVQSWFDD DATA SEQUENCE MADTELLNLI PIFEELSGAE DVYTSLG 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 90 L HA 0.000 nan 4.340 nan 0.000 0.249 90 L C 0.000 176.807 176.870 -0.105 0.000 1.165 90 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 90 L CB 0.000 41.987 42.059 -0.120 0.000 0.961 91 L N 1.577 122.751 121.223 -0.081 0.000 2.342 91 L HA 0.584 4.924 4.340 0.001 0.000 0.271 91 L C -2.003 174.840 176.870 -0.045 0.000 1.008 91 L CA -1.491 53.305 54.840 -0.073 0.000 0.818 91 L CB 1.850 43.867 42.059 -0.070 0.000 1.296 91 L HN 0.026 nan 8.230 nan 0.000 0.427 92 P HA 0.180 nan 4.420 nan 0.000 0.279 92 P C -0.838 176.449 177.300 -0.021 0.000 1.276 92 P CA -0.677 62.408 63.100 -0.026 0.000 0.801 92 P CB 0.600 32.287 31.700 -0.023 0.000 1.127 93 E N -0.298 119.893 120.200 -0.016 0.000 2.652 93 E HA 0.012 4.363 4.350 0.001 0.000 0.255 93 E C 0.086 176.678 176.600 -0.014 0.000 0.952 93 E CA 0.006 56.398 56.400 -0.013 0.000 0.947 93 E CB 0.425 30.119 29.700 -0.011 0.000 0.912 93 E HN 0.159 nan 8.360 nan 0.000 0.489 94 V N 4.716 124.622 119.914 -0.013 0.000 2.644 94 V HA -0.071 4.049 4.120 0.001 0.000 0.305 94 V C 0.585 176.671 176.094 -0.014 0.000 1.053 94 V CA 0.676 62.969 62.300 -0.012 0.000 1.186 94 V CB 0.641 32.457 31.823 -0.011 0.000 0.895 94 V HN 0.832 nan 8.190 nan 0.000 0.490 95 T N 2.638 117.183 114.554 -0.015 0.000 2.868 95 T HA 0.237 4.587 4.350 0.001 0.000 0.292 95 T C 1.078 175.768 174.700 -0.018 0.000 1.028 95 T CA 0.234 62.325 62.100 -0.016 0.000 1.059 95 T CB 0.960 69.817 68.868 -0.017 0.000 0.991 95 T HN 0.813 nan 8.240 nan 0.000 0.531 96 E N 0.696 120.885 120.200 -0.018 0.000 2.113 96 E HA -0.302 4.049 4.350 0.001 0.000 0.210 96 E C 1.978 178.563 176.600 -0.025 0.000 1.040 96 E CA 2.264 58.652 56.400 -0.021 0.000 0.847 96 E CB -0.150 29.539 29.700 -0.019 0.000 0.755 96 E HN 0.880 nan 8.360 nan 0.000 0.459 97 E N -0.236 119.948 120.200 -0.027 0.000 2.130 97 E HA -0.195 4.156 4.350 0.001 0.000 0.196 97 E C 1.245 177.823 176.600 -0.038 0.000 0.998 97 E CA 1.397 57.778 56.400 -0.033 0.000 0.806 97 E CB 0.118 29.799 29.700 -0.032 0.000 0.738 97 E HN 0.196 nan 8.360 nan 0.000 0.459 98 D N -0.772 119.608 120.400 -0.033 0.000 2.369 98 D HA -0.029 4.612 4.640 0.001 0.000 0.211 98 D C 1.349 177.631 176.300 -0.030 0.000 1.077 98 D CA 0.058 54.038 54.000 -0.033 0.000 0.842 98 D CB 0.154 40.941 40.800 -0.021 0.000 0.947 98 D HN 0.135 nan 8.370 nan 0.000 0.509 99 Q N 0.533 120.315 119.800 -0.029 0.000 2.156 99 Q HA -0.170 4.171 4.340 0.001 0.000 0.211 99 Q C 1.753 177.737 176.000 -0.027 0.000 0.995 99 Q CA 2.111 57.899 55.803 -0.025 0.000 0.877 99 Q CB -0.141 28.583 28.738 -0.024 0.000 0.920 99 Q HN 0.304 nan 8.270 nan 0.000 0.416 100 G N -0.991 107.787 108.800 -0.037 0.000 2.986 100 G HA2 0.081 4.041 3.960 0.001 0.000 0.213 100 G HA3 0.081 4.041 3.960 0.001 0.000 0.213 100 G C -0.019 174.855 174.900 -0.043 0.000 1.156 100 G CA -0.456 44.621 45.100 -0.039 0.000 0.763 100 G HN 0.106 nan 8.290 nan 0.000 0.547 101 R N -0.207 120.265 120.500 -0.045 0.000 2.679 101 R HA 0.400 4.740 4.340 0.001 0.000 0.269 101 R C 0.015 176.329 176.300 0.023 0.000 1.076 101 R CA -0.440 55.627 56.100 -0.055 0.000 1.160 101 R CB 1.049 31.307 30.300 -0.070 0.000 1.054 101 R HN 0.094 nan 8.270 nan 0.000 0.507 102 I N 1.037 121.658 120.570 0.085 0.000 2.648 102 I HA -0.069 4.101 4.170 0.001 0.000 0.284 102 I C 0.353 176.648 176.117 0.296 0.000 1.153 102 I CA 0.068 61.504 61.300 0.228 0.000 1.426 102 I CB 0.685 38.928 38.000 0.404 0.000 1.381 102 I HN 0.549 nan 8.210 nan 0.000 0.571 103 C N 8.157 127.548 119.300 0.153 0.000 2.303 103 C HA 0.532 4.992 4.460 0.001 0.000 0.341 103 C C 0.116 175.149 174.990 0.072 0.000 1.244 103 C CA -0.398 58.683 59.018 0.105 0.000 1.765 103 C CB -0.828 26.944 27.740 0.054 0.000 2.379 103 C HN 0.521 nan 8.230 nan 0.000 0.530 104 V N 6.904 126.831 119.914 0.022 0.000 2.483 104 V HA 0.561 4.681 4.120 0.001 0.000 0.295 104 V C -0.042 176.069 176.094 0.030 0.000 1.035 104 V CA -0.512 61.751 62.300 -0.062 0.000 0.896 104 V CB 1.555 33.166 31.823 -0.354 0.000 0.986 104 V HN 0.657 nan 8.190 nan 0.000 0.447 105 V N 6.297 126.260 119.914 0.080 0.000 2.443 105 V HA 0.552 4.673 4.120 0.001 0.000 0.293 105 V C -0.522 175.662 176.094 0.151 0.000 1.021 105 V CA -0.202 62.190 62.300 0.153 0.000 0.848 105 V CB 1.591 33.540 31.823 0.211 0.000 0.998 105 V HN 0.736 nan 8.190 nan 0.000 0.424 106 I N 4.146 124.811 120.570 0.159 0.000 2.509 106 I HA 0.463 4.634 4.170 0.001 0.000 0.293 106 I C -0.454 175.717 176.117 0.090 0.000 1.020 106 I CA -0.638 60.753 61.300 0.152 0.000 1.088 106 I CB 2.154 40.302 38.000 0.246 0.000 1.267 106 I HN 0.455 nan 8.210 nan 0.000 0.430 107 D N 3.046 123.497 120.400 0.086 0.000 2.354 107 D HA 0.252 4.893 4.640 0.001 0.000 0.247 107 D C 0.187 176.521 176.300 0.057 0.000 1.138 107 D CA -0.185 53.848 54.000 0.056 0.000 0.958 107 D CB 1.632 42.470 40.800 0.063 0.000 1.144 107 D HN 0.331 nan 8.370 nan 0.000 0.458 108 L N 0.963 122.222 121.223 0.059 0.000 2.296 108 L HA 0.242 4.582 4.340 0.001 0.000 0.193 108 L C -0.007 176.941 176.870 0.131 0.000 1.123 108 L CA 0.752 55.641 54.840 0.083 0.000 0.805 108 L CB -0.371 41.733 42.059 0.075 0.000 1.004 108 L HN 0.377 nan 8.230 nan 0.000 0.478 109 D N 1.282 121.782 120.400 0.167 0.000 2.458 109 D HA 0.043 4.684 4.640 0.001 0.000 0.243 109 D C 0.412 176.778 176.300 0.109 0.000 1.146 109 D CA 0.489 54.596 54.000 0.177 0.000 0.877 109 D CB 1.122 42.025 40.800 0.171 0.000 1.176 109 D HN 0.243 nan 8.370 nan 0.000 0.461 110 E N -0.093 120.166 120.200 0.098 0.000 3.680 110 E HA -0.225 4.125 4.350 0.001 0.000 0.309 110 E C 0.846 177.458 176.600 0.020 0.000 0.793 110 E CA 1.827 58.194 56.400 -0.054 0.000 1.083 110 E CB -1.250 28.315 29.700 -0.225 0.000 1.548 110 E HN 0.486 nan 8.360 nan 0.000 0.456 111 T N -1.445 113.147 114.554 0.064 0.000 3.111 111 T HA 0.284 4.634 4.350 0.001 0.000 0.236 111 T C 1.604 176.308 174.700 0.007 0.000 0.984 111 T CA 0.822 62.946 62.100 0.041 0.000 1.195 111 T CB 0.162 69.065 68.868 0.060 0.000 0.929 111 T HN 0.081 nan 8.240 nan 0.000 0.431 112 L N 1.310 122.562 121.223 0.048 0.000 2.575 112 L HA 0.405 4.746 4.340 0.001 0.000 0.228 112 L C 0.407 177.295 176.870 0.029 0.000 1.075 112 L CA -0.150 54.702 54.840 0.020 0.000 0.867 112 L CB 0.603 42.729 42.059 0.112 0.000 1.097 112 L HN 0.177 nan 8.230 nan 0.000 0.485 113 V N -4.072 115.930 119.914 0.146 0.000 3.226 113 V HA 0.587 4.708 4.120 0.001 0.000 0.304 113 V C -1.729 174.617 176.094 0.419 0.000 1.336 113 V CA -0.863 61.591 62.300 0.257 0.000 1.066 113 V CB 2.314 34.276 31.823 0.232 0.000 1.087 113 V HN 0.104 nan 8.190 nan 0.000 0.451 114 H N 0.061 119.342 119.070 0.351 0.000 2.856 114 H HA 0.846 5.403 4.556 0.001 0.000 0.355 114 H C -0.917 174.536 175.328 0.208 0.000 1.079 114 H CA 0.203 56.391 56.048 0.232 0.000 1.240 114 H CB 2.060 31.906 29.762 0.140 0.000 1.701 114 H HN 0.988 nan 8.280 nan 0.000 0.527 115 S N 2.609 118.066 115.700 -0.405 0.000 2.607 115 S HA 0.770 5.241 4.470 0.001 0.000 0.303 115 S C -0.897 173.416 174.600 -0.478 0.000 1.086 115 S CA -0.794 57.239 58.200 -0.277 0.000 0.995 115 S CB 1.816 65.017 63.200 0.002 0.000 1.084 115 S HN 0.601 nan 8.310 nan 0.000 0.507 116 S N -0.457 115.095 115.700 -0.246 0.000 2.547 116 S HA 0.549 5.020 4.470 0.001 0.000 0.270 116 S C -0.852 173.733 174.600 -0.025 0.000 1.150 116 S CA -0.586 57.540 58.200 -0.123 0.000 0.850 116 S CB 0.596 63.782 63.200 -0.024 0.000 1.118 116 S HN 0.601 nan 8.310 nan 0.000 0.461 117 F N 1.301 121.321 119.950 0.117 0.000 2.749 117 F HA 0.370 4.898 4.527 0.001 0.000 0.300 117 F C 1.185 177.070 175.800 0.142 0.000 1.103 117 F CA -0.070 58.040 58.000 0.183 0.000 1.342 117 F CB 0.351 39.409 39.000 0.097 0.000 1.098 117 F HN 0.293 nan 8.300 nan 0.000 0.586 118 K N 2.628 123.142 120.400 0.191 0.000 2.378 118 K HA 0.140 4.461 4.320 0.001 0.000 0.288 118 K C -2.547 173.868 176.600 -0.308 0.000 1.057 118 K CA -1.853 54.435 56.287 0.001 0.000 0.971 118 K CB 0.415 32.918 32.500 0.005 0.000 0.975 118 K HN -0.168 nan 8.250 nan 0.000 0.475 119 P HA 0.032 nan 4.420 nan 0.000 0.271 119 P C -0.604 176.264 177.300 -0.719 0.000 1.216 119 P CA -0.008 62.214 63.100 -1.465 0.000 0.771 119 P CB 0.421 31.642 31.700 -0.799 0.000 0.864 124 D N 0.651 120.933 120.400 -0.197 0.000 2.123 124 D HA 0.097 4.738 4.640 0.001 0.000 0.200 124 D C 0.079 176.139 176.300 -0.401 0.000 0.976 124 D CA 1.849 55.571 54.000 -0.464 0.000 0.831 124 D CB 0.124 40.386 40.800 -0.896 0.000 0.974 124 D HN 0.529 nan 8.370 nan 0.000 0.469 125 F N -0.193 119.770 119.950 0.022 0.000 2.577 125 F HA 0.540 5.068 4.527 0.001 0.000 0.318 125 F C -0.092 175.666 175.800 -0.071 0.000 1.065 125 F CA -1.164 56.823 58.000 -0.021 0.000 0.929 125 F CB 2.329 41.310 39.000 -0.031 0.000 1.237 125 F HN -0.384 nan 8.300 nan 0.000 0.468 126 I N 3.084 123.696 120.570 0.070 0.000 2.500 126 I HA 0.429 4.599 4.170 0.001 0.000 0.286 126 I C -1.350 174.689 176.117 -0.130 0.000 1.063 126 I CA -0.924 60.262 61.300 -0.190 0.000 1.062 126 I CB 2.181 40.051 38.000 -0.217 0.000 1.223 126 I HN 0.390 nan 8.210 nan 0.000 0.435 127 V N 6.924 126.741 119.914 -0.160 0.000 2.656 127 V HA 0.757 4.877 4.120 0.001 0.000 0.307 127 V C -2.764 173.284 176.094 -0.077 0.000 1.051 127 V CA -2.099 60.141 62.300 -0.100 0.000 0.893 127 V CB 2.517 34.286 31.823 -0.091 0.000 0.999 127 V HN 0.481 nan 8.190 nan 0.000 0.426 128 P HA 0.528 nan 4.420 nan 0.000 0.290 128 P C -0.931 176.410 177.300 0.067 0.000 1.276 128 P CA -0.263 62.850 63.100 0.023 0.000 0.808 128 P CB 1.440 33.148 31.700 0.013 0.000 0.966 129 I N 2.284 122.944 120.570 0.151 0.000 2.447 129 I HA 0.220 4.390 4.170 0.001 0.000 0.287 129 I C 0.543 176.783 176.117 0.206 0.000 1.023 129 I CA -1.021 60.389 61.300 0.183 0.000 1.083 129 I CB 2.128 40.274 38.000 0.243 0.000 1.245 129 I HN 0.359 nan 8.210 nan 0.000 0.434 130 E N 8.043 128.323 120.200 0.134 0.000 2.289 130 E HA 0.509 4.859 4.350 0.001 0.000 0.278 130 E C -1.341 175.332 176.600 0.122 0.000 1.032 130 E CA 0.073 56.547 56.400 0.124 0.000 0.854 130 E CB 1.171 30.912 29.700 0.067 0.000 1.046 130 E HN 0.495 nan 8.360 nan 0.000 0.409 131 I N 3.714 124.371 120.570 0.145 0.000 2.468 131 I HA 0.169 4.339 4.170 0.001 0.000 0.285 131 I C -0.606 175.550 176.117 0.066 0.000 1.039 131 I CA -0.826 60.516 61.300 0.070 0.000 1.074 131 I CB 1.697 39.681 38.000 -0.028 0.000 1.228 131 I HN 0.725 nan 8.210 nan 0.000 0.436 132 E N 4.708 124.926 120.200 0.030 0.000 2.297 132 E HA -0.235 4.116 4.350 0.001 0.000 0.228 132 E C 0.931 177.552 176.600 0.034 0.000 1.213 132 E CA 1.308 57.721 56.400 0.022 0.000 0.712 132 E CB -1.106 28.600 29.700 0.010 0.000 1.202 132 E HN 1.088 nan 8.360 nan 0.000 0.376 133 G N -1.286 107.535 108.800 0.035 0.000 2.284 133 G HA2 -0.339 3.622 3.960 0.001 0.000 0.247 133 G HA3 -0.339 3.622 3.960 0.001 0.000 0.247 133 G C 0.423 175.344 174.900 0.034 0.000 1.012 133 G CA 0.925 46.041 45.100 0.028 0.000 0.618 133 G HN 1.199 nan 8.290 nan 0.000 0.521 134 T N -0.437 114.153 114.554 0.060 0.000 2.888 134 T HA 0.646 4.997 4.350 0.001 0.000 0.284 134 T C -0.114 174.635 174.700 0.081 0.000 1.017 134 T CA 0.639 62.763 62.100 0.039 0.000 1.022 134 T CB 2.048 70.916 68.868 -0.001 0.000 1.013 134 T HN 0.338 nan 8.240 nan 0.000 0.465 135 T N 4.431 118.980 114.554 -0.008 0.000 2.744 135 T HA 0.392 4.743 4.350 0.001 0.000 0.291 135 T C -0.499 174.163 174.700 -0.063 0.000 0.957 135 T CA -0.456 61.664 62.100 0.032 0.000 1.002 135 T CB 0.004 68.881 68.868 0.014 0.000 0.919 135 T HN 0.608 nan 8.240 nan 0.000 0.468 136 H N 2.064 121.211 119.070 0.128 0.000 2.621 136 H HA 0.350 4.907 4.556 0.001 0.000 0.360 136 H C -0.133 175.327 175.328 0.221 0.000 1.163 136 H CA -0.878 55.292 56.048 0.204 0.000 1.194 136 H CB 1.636 31.564 29.762 0.276 0.000 1.649 136 H HN 0.431 nan 8.280 nan 0.000 0.532 137 Q N 1.720 121.718 119.800 0.330 0.000 2.257 137 Q HA 0.320 4.661 4.340 0.001 0.000 0.255 137 Q C -0.496 175.549 176.000 0.076 0.000 0.920 137 Q CA -0.719 55.142 55.803 0.097 0.000 0.927 137 Q CB 2.786 31.514 28.738 -0.017 0.000 1.229 137 Q HN 0.276 nan 8.270 nan 0.000 0.433 138 V N 3.578 123.383 119.914 -0.182 0.000 2.435 138 V HA 0.296 4.417 4.120 0.001 0.000 0.290 138 V C -1.087 174.810 176.094 -0.328 0.000 1.030 138 V CA -0.629 61.516 62.300 -0.258 0.000 0.881 138 V CB 0.786 32.437 31.823 -0.287 0.000 0.983 138 V HN 0.579 nan 8.190 nan 0.000 0.445 139 Y N 3.588 123.849 120.300 -0.065 0.000 2.331 139 Y HA 0.618 5.169 4.550 0.001 0.000 0.338 139 Y C 0.040 175.937 175.900 -0.005 0.000 0.976 139 Y CA -0.815 57.284 58.100 -0.002 0.000 1.137 139 Y CB 1.764 40.229 38.460 0.009 0.000 1.172 139 Y HN 0.336 nan 8.280 nan 0.000 0.478 140 V N 5.538 125.530 119.914 0.130 0.000 2.448 140 V HA 0.423 4.543 4.120 0.001 0.000 0.295 140 V C -0.360 175.785 176.094 0.085 0.000 1.025 140 V CA -1.003 61.378 62.300 0.136 0.000 0.859 140 V CB 1.795 33.766 31.823 0.247 0.000 0.988 140 V HN 0.597 nan 8.190 nan 0.000 0.431 141 L N 5.011 126.326 121.223 0.153 0.000 2.296 141 L HA 0.509 4.849 4.340 0.001 0.000 0.286 141 L C 0.381 177.380 176.870 0.215 0.000 1.023 141 L CA -0.658 54.295 54.840 0.188 0.000 0.812 141 L CB 1.462 43.742 42.059 0.369 0.000 1.223 141 L HN 0.578 nan 8.230 nan 0.000 0.421 142 K N 3.500 123.892 120.400 -0.014 0.000 2.382 142 K HA 0.182 4.503 4.320 0.001 0.000 0.275 142 K C -0.020 176.359 176.600 -0.368 0.000 1.009 142 K CA -0.382 55.840 56.287 -0.108 0.000 0.970 142 K CB 0.908 33.309 32.500 -0.165 0.000 0.934 142 K HN 0.506 nan 8.250 nan 0.000 0.479 143 R N 2.461 122.568 120.500 -0.655 0.000 2.531 143 R HA 0.155 4.496 4.340 0.001 0.000 0.273 143 R C -2.303 173.565 176.300 -0.721 0.000 1.070 143 R CA -1.721 53.541 56.100 -1.396 0.000 1.112 143 R CB 0.444 30.061 30.300 -1.139 0.000 1.049 143 R HN 0.302 nan 8.270 nan 0.000 0.508 144 P HA -0.033 nan 4.420 nan 0.000 0.265 144 P C -1.157 175.976 177.300 -0.278 0.000 1.193 144 P CA 0.631 63.450 63.100 -0.468 0.000 0.765 144 P CB 0.078 31.543 31.700 -0.392 0.000 0.823 145 Y N -0.600 119.634 120.300 -0.110 0.000 4.879 145 Y HA -0.236 4.314 4.550 0.001 0.000 0.247 145 Y C 1.501 177.402 175.900 0.001 0.000 0.985 145 Y CA 0.170 58.245 58.100 -0.042 0.000 2.000 145 Y CB -2.405 36.036 38.460 -0.031 0.000 1.519 145 Y HN 0.192 nan 8.280 nan 0.000 0.613 146 V N 0.551 120.491 119.914 0.044 0.000 2.548 146 V HA -0.205 3.915 4.120 0.001 0.000 0.249 146 V C 1.786 177.979 176.094 0.165 0.000 1.055 146 V CA 2.622 64.982 62.300 0.100 0.000 1.065 146 V CB -0.055 31.769 31.823 0.002 0.000 0.681 146 V HN 0.478 nan 8.190 nan 0.000 0.462 147 D N -0.021 120.440 120.400 0.101 0.000 2.123 147 D HA -0.142 4.498 4.640 0.001 0.000 0.200 147 D C 1.998 178.345 176.300 0.077 0.000 0.976 147 D CA 1.412 55.460 54.000 0.080 0.000 0.831 147 D CB -0.132 40.701 40.800 0.054 0.000 0.974 147 D HN 0.650 nan 8.370 nan 0.000 0.469 148 E N 1.280 121.551 120.200 0.118 0.000 2.072 148 E HA -0.164 4.187 4.350 0.001 0.000 0.190 148 E C 2.176 178.839 176.600 0.104 0.000 0.982 148 E CA 0.328 56.790 56.400 0.104 0.000 0.803 148 E CB -1.143 28.633 29.700 0.127 0.000 0.755 148 E HN 0.302 nan 8.360 nan 0.000 0.453 149 F N 2.293 122.257 119.950 0.024 0.000 2.091 149 F HA -0.186 4.341 4.527 0.001 0.000 0.299 149 F C 2.186 177.954 175.800 -0.053 0.000 1.103 149 F CA 1.573 59.570 58.000 -0.006 0.000 1.228 149 F CB -0.273 38.728 39.000 0.001 0.000 0.984 149 F HN -0.095 nan 8.300 nan 0.000 0.477 150 L N -0.234 120.887 121.223 -0.169 0.000 2.109 150 L HA -0.144 4.196 4.340 0.001 0.000 0.207 150 L C 2.774 179.463 176.870 -0.301 0.000 1.086 150 L CA 1.241 55.882 54.840 -0.333 0.000 0.760 150 L CB -0.709 41.260 42.059 -0.149 0.000 0.910 150 L HN 0.116 nan 8.230 nan 0.000 0.437 151 R N 0.588 120.987 120.500 -0.168 0.000 2.073 151 R HA -0.231 4.110 4.340 0.001 0.000 0.234 151 R C 2.444 178.653 176.300 -0.152 0.000 1.134 151 R CA 1.836 57.857 56.100 -0.132 0.000 0.952 151 R CB -0.112 30.150 30.300 -0.064 0.000 0.850 151 R HN 0.126 nan 8.270 nan 0.000 0.433 152 R N 0.168 120.574 120.500 -0.157 0.000 2.081 152 R HA -0.079 4.262 4.340 0.001 0.000 0.235 152 R C 2.363 178.555 176.300 -0.179 0.000 1.131 152 R CA 1.747 57.765 56.100 -0.137 0.000 0.960 152 R CB -0.238 30.011 30.300 -0.085 0.000 0.856 152 R HN 0.183 nan 8.270 nan 0.000 0.436 153 M N -0.606 118.783 119.600 -0.352 0.000 2.065 153 M HA -0.036 4.445 4.480 0.001 0.000 0.259 153 M C 2.309 178.515 176.300 -0.156 0.000 1.069 153 M CA 2.017 57.130 55.300 -0.310 0.000 1.110 153 M CB -1.603 30.593 32.600 -0.673 0.000 1.328 153 M HN 0.424 nan 8.290 nan 0.000 0.405 154 G N -0.059 108.599 108.800 -0.236 0.000 2.450 154 G HA2 -0.230 3.730 3.960 0.001 0.000 0.220 154 G HA3 -0.230 3.730 3.960 0.001 0.000 0.220 154 G C 1.522 176.344 174.900 -0.130 0.000 1.130 154 G CA 0.967 45.956 45.100 -0.186 0.000 0.760 154 G HN 0.553 nan 8.290 nan 0.000 0.557 155 E N -0.433 119.692 120.200 -0.125 0.000 2.077 155 E HA 0.005 4.356 4.350 0.001 0.000 0.193 155 E C 2.362 178.877 176.600 -0.142 0.000 0.989 155 E CA 0.665 56.997 56.400 -0.113 0.000 0.800 155 E CB -0.086 29.556 29.700 -0.096 0.000 0.746 155 E HN 0.414 nan 8.360 nan 0.000 0.452 156 L N -1.014 120.107 121.223 -0.171 0.000 2.515 156 L HA 0.201 4.542 4.340 0.001 0.000 0.223 156 L C 0.149 176.630 176.870 -0.648 0.000 1.079 156 L CA -0.093 54.517 54.840 -0.384 0.000 0.857 156 L CB 0.475 42.291 42.059 -0.404 0.000 1.050 156 L HN -0.024 nan 8.230 nan 0.000 0.476 157 F N -1.241 118.633 119.950 -0.126 0.000 2.664 157 F HA 0.303 4.831 4.527 0.001 0.000 0.329 157 F C 0.153 175.888 175.800 -0.107 0.000 1.090 157 F CA -0.916 57.018 58.000 -0.110 0.000 0.978 157 F CB 1.443 40.353 39.000 -0.149 0.000 1.378 157 F HN -0.313 nan 8.300 nan 0.000 0.495 158 E N 1.402 121.702 120.200 0.167 0.000 2.035 158 E HA 0.366 4.716 4.350 0.001 0.000 0.271 158 E C -1.543 175.097 176.600 0.066 0.000 0.953 158 E CA -0.442 55.998 56.400 0.068 0.000 0.777 158 E CB 0.548 30.278 29.700 0.049 0.000 1.104 158 E HN 0.587 nan 8.360 nan 0.000 0.408 159 C N 4.265 123.572 119.300 0.012 0.000 2.415 159 C HA 0.471 4.932 4.460 0.001 0.000 0.369 159 C C 0.049 175.162 174.990 0.205 0.000 1.279 159 C CA -0.795 58.238 59.018 0.025 0.000 1.886 159 C CB 0.043 27.659 27.740 -0.208 0.000 2.468 159 C HN 0.484 nan 8.230 nan 0.000 0.553 160 V N 4.730 124.799 119.914 0.258 0.000 2.588 160 V HA 0.375 4.496 4.120 0.001 0.000 0.304 160 V C -0.271 175.888 176.094 0.107 0.000 1.042 160 V CA -0.499 61.907 62.300 0.176 0.000 0.877 160 V CB 1.690 33.543 31.823 0.051 0.000 0.996 160 V HN 0.720 nan 8.190 nan 0.000 0.425 161 L N 5.789 126.901 121.223 -0.184 0.000 2.281 161 L HA 0.512 4.853 4.340 0.001 0.000 0.285 161 L C -0.920 175.829 176.870 -0.202 0.000 1.074 161 L CA 0.501 55.059 54.840 -0.470 0.000 0.817 161 L CB 0.186 41.738 42.059 -0.844 0.000 1.168 161 L HN 0.635 nan 8.230 nan 0.000 0.434 162 F N 5.025 124.835 119.950 -0.233 0.000 2.577 162 F HA 0.429 4.957 4.527 0.001 0.000 0.344 162 F C -0.595 175.142 175.800 -0.105 0.000 1.145 162 F CA -0.596 57.300 58.000 -0.173 0.000 0.996 162 F CB 1.431 40.386 39.000 -0.076 0.000 1.248 162 F HN 0.540 nan 8.300 nan 0.000 0.447 163 T N 3.288 117.980 114.554 0.230 0.000 2.900 163 T HA 0.581 4.932 4.350 0.001 0.000 0.295 163 T C 0.248 175.026 174.700 0.130 0.000 1.044 163 T CA 0.068 62.230 62.100 0.103 0.000 0.995 163 T CB 1.870 70.796 68.868 0.096 0.000 1.072 163 T HN 0.660 nan 8.240 nan 0.000 0.473 164 A N 2.637 125.494 122.820 0.061 0.000 2.275 164 A HA 0.405 4.726 4.320 0.001 0.000 0.212 164 A C 1.291 178.847 177.584 -0.046 0.000 1.201 164 A CA 0.363 52.384 52.037 -0.026 0.000 0.843 164 A CB -0.552 18.438 19.000 -0.017 0.000 0.873 164 A HN 0.937 nan 8.150 nan 0.000 0.492 165 S N -0.808 114.951 115.700 0.098 0.000 2.646 165 S HA 0.708 5.178 4.470 0.001 0.000 0.273 165 S C -0.151 174.559 174.600 0.184 0.000 1.168 165 S CA -0.588 57.692 58.200 0.134 0.000 1.013 165 S CB 0.401 63.749 63.200 0.247 0.000 1.098 165 S HN 0.221 nan 8.310 nan 0.000 0.544 166 L N 0.550 121.864 121.223 0.152 0.000 2.334 166 L HA 0.553 4.894 4.340 0.001 0.000 0.276 166 L C 1.463 178.265 176.870 -0.113 0.000 1.014 166 L CA -0.730 54.115 54.840 0.009 0.000 0.815 166 L CB 1.598 43.647 42.059 -0.016 0.000 1.268 166 L HN 0.963 nan 8.230 nan 0.000 0.428 167 A N 2.802 125.258 122.820 -0.606 0.000 1.997 167 A HA -0.237 4.084 4.320 0.001 0.000 0.221 167 A C 2.081 179.454 177.584 -0.352 0.000 1.172 167 A CA 2.229 53.650 52.037 -1.028 0.000 0.645 167 A CB -0.543 17.558 19.000 -1.498 0.000 0.813 167 A HN 0.910 nan 8.150 nan 0.000 0.454 168 K N -1.986 118.300 120.400 -0.189 0.000 2.211 168 K HA -0.174 4.146 4.320 0.001 0.000 0.203 168 K C 1.862 178.474 176.600 0.019 0.000 1.050 168 K CA 1.713 57.957 56.287 -0.072 0.000 0.945 168 K CB -0.408 32.075 32.500 -0.028 0.000 0.732 168 K HN 0.560 nan 8.250 nan 0.000 0.451 169 Y N 0.686 120.953 120.300 -0.054 0.000 2.353 169 Y HA 0.277 4.827 4.550 0.001 0.000 0.294 169 Y C 2.332 178.232 175.900 0.001 0.000 1.135 169 Y CA 0.663 58.753 58.100 -0.017 0.000 1.176 169 Y CB -0.249 38.214 38.460 0.006 0.000 1.124 169 Y HN 0.073 nan 8.280 nan 0.000 0.537 170 A N 0.661 123.405 122.820 -0.127 0.000 1.858 170 A HA -0.164 4.157 4.320 0.001 0.000 0.216 170 A C 1.965 179.477 177.584 -0.119 0.000 1.190 170 A CA 1.980 53.933 52.037 -0.140 0.000 0.617 170 A CB -1.020 18.175 19.000 0.324 0.000 0.827 170 A HN 0.545 nan 8.150 nan 0.000 0.443 171 D N -0.347 120.042 120.400 -0.018 0.000 2.108 171 D HA -0.136 4.505 4.640 0.001 0.000 0.190 171 D C -0.386 175.847 176.300 -0.112 0.000 0.995 171 D CA 2.154 56.141 54.000 -0.021 0.000 0.834 171 D CB -1.432 39.343 40.800 -0.041 0.000 0.967 171 D HN 0.334 nan 8.370 nan 0.000 0.446 172 P HA -0.078 nan 4.420 nan 0.000 0.219 172 P C 1.827 178.986 177.300 -0.235 0.000 1.146 172 P CA 0.824 63.826 63.100 -0.163 0.000 0.808 172 P CB 0.104 31.722 31.700 -0.136 0.000 0.779 173 V N 0.254 119.983 119.914 -0.307 0.000 2.407 173 V HA -0.151 3.970 4.120 0.001 0.000 0.245 173 V C 2.590 178.529 176.094 -0.258 0.000 1.041 173 V CA 2.450 64.555 62.300 -0.325 0.000 1.040 173 V CB -1.823 29.730 31.823 -0.449 0.000 0.671 173 V HN 0.162 nan 8.190 nan 0.000 0.455 174 T N -0.476 113.963 114.554 -0.193 0.000 2.788 174 T HA -0.189 4.161 4.350 0.001 0.000 0.268 174 T C 1.624 176.272 174.700 -0.087 0.000 1.044 174 T CA 1.534 63.573 62.100 -0.103 0.000 1.139 174 T CB -0.390 68.417 68.868 -0.102 0.000 0.867 174 T HN 0.420 nan 8.240 nan 0.000 0.454 175 D N 1.227 121.556 120.400 -0.119 0.000 2.133 175 D HA -0.075 4.565 4.640 0.001 0.000 0.192 175 D C 2.062 178.249 176.300 -0.189 0.000 1.001 175 D CA 1.000 54.929 54.000 -0.118 0.000 0.844 175 D CB -0.370 40.361 40.800 -0.116 0.000 0.944 175 D HN 0.321 nan 8.370 nan 0.000 0.447 176 L N -0.216 120.793 121.223 -0.356 0.000 2.068 176 L HA -0.085 4.255 4.340 0.001 0.000 0.204 176 L C 2.446 178.987 176.870 -0.549 0.000 1.076 176 L CA 0.305 54.784 54.840 -0.602 0.000 0.753 176 L CB -0.289 41.059 42.059 -1.186 0.000 0.910 176 L HN 0.054 nan 8.230 nan 0.000 0.439 177 L N 0.134 121.101 121.223 -0.427 0.000 2.046 177 L HA -0.153 4.188 4.340 0.001 0.000 0.208 177 L C 1.051 177.967 176.870 0.077 0.000 1.077 177 L CA 1.649 56.494 54.840 0.008 0.000 0.747 177 L CB -0.367 41.769 42.059 0.129 0.000 0.896 177 L HN 0.140 nan 8.230 nan 0.000 0.432 178 D N -0.426 120.005 120.400 0.051 0.000 2.631 178 D HA 0.030 4.671 4.640 0.001 0.000 0.227 178 D C 1.570 177.880 176.300 0.016 0.000 1.146 178 D CA -0.069 53.983 54.000 0.086 0.000 1.009 178 D CB 0.224 41.151 40.800 0.211 0.000 1.057 178 D HN 0.426 nan 8.370 nan 0.000 0.509 179 R N 0.657 121.166 120.500 0.014 0.000 2.189 179 R HA -0.041 4.300 4.340 0.001 0.000 0.218 179 R C 0.803 177.093 176.300 -0.017 0.000 1.074 179 R CA 0.934 57.035 56.100 0.002 0.000 0.991 179 R CB -0.689 29.627 30.300 0.027 0.000 0.883 179 R HN 0.342 nan 8.270 nan 0.000 0.457 180 C N 0.227 119.505 119.300 -0.036 0.000 2.429 180 C HA 0.668 5.128 4.460 0.001 0.000 0.310 180 C C 1.013 175.958 174.990 -0.074 0.000 1.446 180 C CA -0.783 58.204 59.018 -0.051 0.000 1.747 180 C CB -0.609 27.099 27.740 -0.054 0.000 2.865 180 C HN 0.650 nan 8.230 nan 0.000 0.554 181 G N 1.133 109.897 108.800 -0.060 0.000 2.323 181 G HA2 -0.221 3.740 3.960 0.001 0.000 0.292 181 G HA3 -0.221 3.740 3.960 0.001 0.000 0.292 181 G C 0.494 175.328 174.900 -0.110 0.000 1.040 181 G CA 0.504 45.571 45.100 -0.055 0.000 0.942 181 G HN 0.683 nan 8.290 nan 0.000 0.506 182 V N -0.847 118.935 119.914 -0.221 0.000 2.453 182 V HA 0.127 4.247 4.120 0.001 0.000 0.247 182 V C 1.495 177.358 176.094 -0.384 0.000 1.048 182 V CA 1.294 63.362 62.300 -0.385 0.000 1.049 182 V CB -0.257 31.212 31.823 -0.589 0.000 0.672 182 V HN 0.432 nan 8.190 nan 0.000 0.457 183 F N 1.571 121.492 119.950 -0.049 0.000 2.464 183 F HA 0.267 4.795 4.527 0.001 0.000 0.353 183 F C 1.542 177.312 175.800 -0.050 0.000 1.191 183 F CA -0.514 57.455 58.000 -0.052 0.000 1.147 183 F CB 0.469 39.435 39.000 -0.055 0.000 1.294 183 F HN 0.013 nan 8.300 nan 0.000 0.583 184 R N 2.034 122.588 120.500 0.091 0.000 2.152 184 R HA 0.090 4.431 4.340 0.001 0.000 0.232 184 R C 0.511 176.833 176.300 0.038 0.000 1.117 184 R CA 0.530 56.654 56.100 0.040 0.000 0.981 184 R CB -0.532 29.775 30.300 0.012 0.000 0.870 184 R HN 0.513 nan 8.270 nan 0.000 0.451 185 A N 0.834 123.684 122.820 0.050 0.000 2.587 185 A HA 0.761 5.081 4.320 0.001 0.000 0.293 185 A C -1.042 176.487 177.584 -0.092 0.000 1.087 185 A CA -0.791 51.230 52.037 -0.026 0.000 0.692 185 A CB 1.852 20.820 19.000 -0.053 0.000 1.291 185 A HN 0.121 nan 8.150 nan 0.000 0.407 186 R N 0.517 120.904 120.500 -0.189 0.000 2.522 186 R HA 0.588 4.929 4.340 0.001 0.000 0.283 186 R C -1.840 174.104 176.300 -0.593 0.000 1.074 186 R CA -0.435 55.419 56.100 -0.409 0.000 0.925 186 R CB 1.882 31.987 30.300 -0.325 0.000 1.205 186 R HN 0.629 nan 8.270 nan 0.000 0.436 187 L N 3.732 124.477 121.223 -0.797 0.000 2.386 187 L HA 0.641 4.981 4.340 0.001 0.000 0.271 187 L C -0.834 175.659 176.870 -0.627 0.000 0.993 187 L CA -0.632 53.798 54.840 -0.684 0.000 0.819 187 L CB 1.421 42.933 42.059 -0.911 0.000 1.294 187 L HN 0.484 nan 8.230 nan 0.000 0.414 188 F N -0.051 119.919 119.950 0.034 0.000 3.064 188 F HA 0.473 5.001 4.527 0.001 0.000 0.353 188 F C 1.445 177.314 175.800 0.115 0.000 1.393 188 F CA -0.809 57.245 58.000 0.090 0.000 1.080 188 F CB 0.458 39.469 39.000 0.019 0.000 1.619 188 F HN 0.334 nan 8.300 nan 0.000 0.465 189 R N 0.386 121.032 120.500 0.244 0.000 2.081 189 R HA -0.133 4.208 4.340 0.001 0.000 0.235 189 R C 1.461 177.798 176.300 0.062 0.000 1.131 189 R CA 2.018 58.122 56.100 0.006 0.000 0.960 189 R CB -0.250 29.945 30.300 -0.175 0.000 0.856 189 R HN 0.600 nan 8.270 nan 0.000 0.436 190 E N 0.075 120.337 120.200 0.103 0.000 2.333 190 E HA -0.134 4.217 4.350 0.001 0.000 0.200 190 E C 1.570 178.260 176.600 0.149 0.000 1.010 190 E CA 1.455 57.921 56.400 0.111 0.000 0.841 190 E CB -0.002 29.750 29.700 0.087 0.000 0.757 190 E HN 0.194 nan 8.360 nan 0.000 0.508 191 S N -0.755 115.065 115.700 0.199 0.000 2.535 191 S HA 0.090 4.561 4.470 0.001 0.000 0.214 191 S C 0.527 175.365 174.600 0.396 0.000 0.980 191 S CA -0.308 58.020 58.200 0.214 0.000 0.907 191 S CB 0.220 63.447 63.200 0.045 0.000 0.790 191 S HN 0.261 nan 8.310 nan 0.000 0.510 192 C N 1.937 121.465 119.300 0.380 0.000 2.443 192 C HA 0.675 5.136 4.460 0.001 0.000 0.369 192 C C 0.610 175.809 174.990 0.348 0.000 1.241 192 C CA -1.208 58.020 59.018 0.351 0.000 2.413 192 C CB 0.619 28.542 27.740 0.305 0.000 2.451 192 C HN 0.357 nan 8.230 nan 0.000 0.595 193 V N 1.405 121.493 119.914 0.290 0.000 2.459 193 V HA 0.587 4.708 4.120 0.001 0.000 0.295 193 V C -0.728 175.535 176.094 0.281 0.000 1.029 193 V CA -0.435 62.017 62.300 0.254 0.000 0.874 193 V CB 1.114 32.998 31.823 0.101 0.000 0.985 193 V HN 0.691 nan 8.190 nan 0.000 0.438 194 F N 7.276 127.283 119.950 0.094 0.000 2.472 194 F HA 0.502 5.029 4.527 0.000 0.000 0.364 194 F C -0.006 175.794 175.800 0.000 0.000 1.090 194 F CA 0.076 57.983 58.000 -0.155 0.000 1.188 194 F CB 0.016 38.873 39.000 -0.238 0.000 1.105 194 F HN 0.911 nan 8.300 nan 0.000 0.536 195 H N 7.392 126.104 119.070 -0.598 0.000 2.934 195 H HA 0.157 4.714 4.556 0.001 0.000 0.340 195 H C -0.668 174.387 175.328 -0.455 0.000 1.008 195 H CA -0.598 55.246 56.048 -0.340 0.000 1.317 195 H CB 1.324 31.062 29.762 -0.040 0.000 1.670 195 H HN 0.820 nan 8.280 nan 0.000 0.516 196 Q N 3.456 122.742 119.800 -0.857 0.000 2.365 196 Q HA -0.250 4.090 4.340 0.001 0.000 0.371 196 Q C 0.551 176.196 176.000 -0.592 0.000 1.294 196 Q CA 1.413 56.820 55.803 -0.659 0.000 1.182 196 Q CB -2.020 26.375 28.738 -0.571 0.000 1.382 196 Q HN 1.127 nan 8.270 nan 0.000 0.339 197 G N -1.650 106.644 108.800 -0.844 0.000 2.213 197 G HA2 -0.264 3.697 3.960 0.001 0.000 0.226 197 G HA3 -0.264 3.697 3.960 0.001 0.000 0.226 197 G C 0.117 174.768 174.900 -0.415 0.000 0.992 197 G CA -0.173 44.624 45.100 -0.505 0.000 0.632 197 G HN 0.726 nan 8.290 nan 0.000 0.511 198 C N -0.227 118.736 119.300 -0.561 0.000 2.779 198 C HA 0.732 5.193 4.460 0.001 0.000 0.314 198 C C -0.219 174.625 174.990 -0.243 0.000 1.231 198 C CA -1.284 57.596 59.018 -0.229 0.000 1.652 198 C CB 0.973 28.661 27.740 -0.087 0.000 2.198 198 C HN 0.314 nan 8.230 nan 0.000 0.483 199 Y N 0.882 121.270 120.300 0.145 0.000 2.404 199 Y HA 0.450 5.001 4.550 0.001 0.000 0.344 199 Y C 0.469 176.406 175.900 0.062 0.000 0.995 199 Y CA -0.085 58.109 58.100 0.157 0.000 1.201 199 Y CB 0.593 39.156 38.460 0.171 0.000 1.151 199 Y HN 0.365 nan 8.280 nan 0.000 0.517 200 V N 5.045 125.076 119.914 0.195 0.000 2.472 200 V HA 0.283 4.403 4.120 0.001 0.000 0.290 200 V C -0.372 175.749 176.094 0.045 0.000 1.037 200 V CA -1.271 61.100 62.300 0.119 0.000 0.908 200 V CB 1.602 33.508 31.823 0.139 0.000 0.985 200 V HN 0.613 nan 8.190 nan 0.000 0.454 201 K N 3.120 123.494 120.400 -0.044 0.000 2.299 201 K HA 0.326 4.646 4.320 0.001 0.000 0.268 201 K C -0.848 175.800 176.600 0.079 0.000 1.075 201 K CA -0.479 55.682 56.287 -0.209 0.000 0.936 201 K CB 0.790 32.894 32.500 -0.660 0.000 1.228 201 K HN 0.620 nan 8.250 nan 0.000 0.454 202 D N 3.843 124.335 120.400 0.154 0.000 2.339 202 D HA 0.073 4.713 4.640 0.001 0.000 0.241 202 D C 0.687 177.095 176.300 0.179 0.000 1.183 202 D CA -0.317 53.783 54.000 0.166 0.000 0.859 202 D CB 0.842 41.645 40.800 0.005 0.000 1.067 202 D HN 0.403 nan 8.370 nan 0.000 0.484 203 L N 2.691 123.961 121.223 0.080 0.000 2.478 203 L HA -0.058 4.282 4.340 0.001 0.000 0.223 203 L C 2.137 178.928 176.870 -0.132 0.000 1.140 203 L CA 0.544 55.333 54.840 -0.085 0.000 0.842 203 L CB -0.371 41.543 42.059 -0.241 0.000 0.953 203 L HN 0.416 nan 8.230 nan 0.000 0.452 204 S N -0.466 115.186 115.700 -0.080 0.000 2.515 204 S HA -0.109 4.361 4.470 0.001 0.000 0.231 204 S C 1.853 176.466 174.600 0.022 0.000 0.987 204 S CA 0.470 58.672 58.200 0.002 0.000 0.936 204 S CB -0.179 63.097 63.200 0.127 0.000 0.766 204 S HN 0.417 nan 8.310 nan 0.000 0.528 205 R N -0.441 120.078 120.500 0.033 0.000 2.362 205 R HA 0.407 4.748 4.340 0.001 0.000 0.227 205 R C 1.441 177.749 176.300 0.012 0.000 0.905 205 R CA -0.156 55.961 56.100 0.029 0.000 1.067 205 R CB -0.135 30.192 30.300 0.045 0.000 1.078 205 R HN 0.244 nan 8.270 nan 0.000 0.516 206 L N -0.028 121.201 121.223 0.010 0.000 2.093 206 L HA 0.064 4.404 4.340 0.001 0.000 0.208 206 L C 1.252 178.107 176.870 -0.025 0.000 1.085 206 L CA 2.117 56.950 54.840 -0.011 0.000 0.755 206 L CB -0.250 41.813 42.059 0.007 0.000 0.904 206 L HN 0.417 nan 8.230 nan 0.000 0.435 207 G N -0.923 107.868 108.800 -0.014 0.000 2.132 207 G HA2 -0.225 3.736 3.960 0.001 0.000 0.234 207 G HA3 -0.225 3.736 3.960 0.001 0.000 0.234 207 G C 0.258 175.151 174.900 -0.012 0.000 0.989 207 G CA 0.147 45.238 45.100 -0.014 0.000 0.676 207 G HN 0.288 nan 8.290 nan 0.000 0.522 208 R N 0.213 120.706 120.500 -0.012 0.000 2.803 208 R HA 0.405 4.746 4.340 0.001 0.000 0.276 208 R C -0.766 175.527 176.300 -0.012 0.000 0.978 208 R CA -1.006 55.088 56.100 -0.010 0.000 0.939 208 R CB 0.998 31.294 30.300 -0.006 0.000 1.179 208 R HN 0.243 nan 8.270 nan 0.000 0.472 209 D N 2.237 122.629 120.400 -0.013 0.000 2.450 209 D HA -0.029 4.612 4.640 0.001 0.000 0.247 209 D C 1.325 177.604 176.300 -0.035 0.000 1.162 209 D CA 0.167 54.159 54.000 -0.014 0.000 0.879 209 D CB 0.980 41.771 40.800 -0.015 0.000 1.163 209 D HN 0.407 nan 8.370 nan 0.000 0.472 210 L N 3.871 125.081 121.223 -0.023 0.000 2.189 210 L HA -0.217 4.123 4.340 0.001 0.000 0.214 210 L C 2.427 179.180 176.870 -0.195 0.000 1.097 210 L CA 1.101 55.916 54.840 -0.043 0.000 0.764 210 L CB -0.182 41.924 42.059 0.079 0.000 0.900 210 L HN 0.381 nan 8.230 nan 0.000 0.436 211 R N -0.072 120.322 120.500 -0.178 0.000 2.193 211 R HA -0.069 4.272 4.340 0.001 0.000 0.229 211 R C 0.628 176.772 176.300 -0.259 0.000 1.110 211 R CA 0.857 56.767 56.100 -0.318 0.000 0.988 211 R CB 0.132 30.359 30.300 -0.121 0.000 0.871 211 R HN 0.104 nan 8.270 nan 0.000 0.458 212 K N 0.195 120.509 120.400 -0.144 0.000 3.202 212 K HA 0.226 4.547 4.320 0.001 0.000 0.206 212 K C -0.935 175.651 176.600 -0.024 0.000 1.142 212 K CA 0.049 56.298 56.287 -0.062 0.000 0.979 212 K CB 1.707 34.192 32.500 -0.025 0.000 0.863 212 K HN -0.098 nan 8.250 nan 0.000 0.479 213 T N 1.058 115.578 114.554 -0.057 0.000 3.071 213 T HA 0.501 4.851 4.350 0.001 0.000 0.311 213 T C -0.563 174.127 174.700 -0.016 0.000 1.042 213 T CA -0.478 61.611 62.100 -0.018 0.000 1.028 213 T CB 1.691 70.539 68.868 -0.033 0.000 1.068 213 T HN 0.063 nan 8.240 nan 0.000 0.451 214 L N 3.031 124.267 121.223 0.021 0.000 2.319 214 L HA 0.750 5.090 4.340 0.001 0.000 0.267 214 L C -0.745 176.156 176.870 0.053 0.000 1.011 214 L CA -1.217 53.642 54.840 0.032 0.000 0.818 214 L CB 2.253 44.361 42.059 0.082 0.000 1.316 214 L HN 0.567 nan 8.230 nan 0.000 0.432 215 I N 1.983 122.578 120.570 0.042 0.000 2.582 215 I HA 0.446 4.616 4.170 0.001 0.000 0.292 215 I C -1.788 174.379 176.117 0.084 0.000 1.066 215 I CA -0.794 60.551 61.300 0.075 0.000 1.053 215 I CB 2.270 40.329 38.000 0.098 0.000 1.241 215 I HN 0.463 nan 8.210 nan 0.000 0.421 216 L N 8.003 129.313 121.223 0.145 0.000 2.316 216 L HA 0.665 5.005 4.340 0.001 0.000 0.280 216 L C -1.599 175.373 176.870 0.170 0.000 1.006 216 L CA 0.271 55.217 54.840 0.177 0.000 0.836 216 L CB 1.050 43.252 42.059 0.237 0.000 1.221 216 L HN 0.593 nan 8.230 nan 0.000 0.418 217 D N 2.723 123.248 120.400 0.210 0.000 2.977 217 D HA 0.196 4.837 4.640 0.001 0.000 0.220 217 D C 0.232 176.659 176.300 0.212 0.000 1.267 217 D CA -0.270 53.850 54.000 0.201 0.000 0.884 217 D CB 1.471 42.407 40.800 0.227 0.000 1.667 217 D HN 0.637 nan 8.370 nan 0.000 0.536 218 N N 1.143 119.915 118.700 0.120 0.000 2.550 218 N HA -0.068 4.673 4.740 0.001 0.000 0.186 218 N C -0.380 175.169 175.510 0.065 0.000 1.110 218 N CA -0.027 53.080 53.050 0.095 0.000 0.912 218 N CB 0.251 38.767 38.487 0.049 0.000 0.968 218 N HN 0.017 nan 8.380 nan 0.000 0.448 219 S N 2.425 118.140 115.700 0.025 0.000 2.532 219 S HA 0.286 4.757 4.470 0.001 0.000 0.318 219 S C -1.728 172.678 174.600 -0.324 0.000 1.083 219 S CA -1.170 56.985 58.200 -0.075 0.000 1.131 219 S CB 2.084 65.264 63.200 -0.032 0.000 0.973 219 S HN 0.111 nan 8.310 nan 0.000 0.468 220 P HA -0.132 nan 4.420 nan 0.000 0.220 220 P C 1.173 178.057 177.300 -0.694 0.000 1.144 220 P CA 0.791 63.357 63.100 -0.889 0.000 0.800 220 P CB 0.128 31.650 31.700 -0.297 0.000 0.772 221 A N -0.123 122.491 122.820 -0.343 0.000 2.015 221 A HA -0.099 4.221 4.320 0.001 0.000 0.219 221 A C 2.377 179.877 177.584 -0.139 0.000 1.163 221 A CA 1.615 53.543 52.037 -0.182 0.000 0.646 221 A CB -1.306 17.640 19.000 -0.090 0.000 0.806 221 A HN 0.173 nan 8.150 nan 0.000 0.448 222 S N -0.677 114.904 115.700 -0.199 0.000 2.382 222 S HA -0.154 4.316 4.470 0.001 0.000 0.228 222 S C 1.259 175.871 174.600 0.019 0.000 1.027 222 S CA 1.598 59.751 58.200 -0.078 0.000 0.991 222 S CB -0.486 62.677 63.200 -0.062 0.000 0.823 222 S HN 0.956 nan 8.310 nan 0.000 0.469 223 Y N -0.998 119.350 120.300 0.081 0.000 2.681 223 Y HA 0.587 5.137 4.550 0.001 0.000 0.267 223 Y C 1.130 177.089 175.900 0.098 0.000 1.166 223 Y CA -1.322 56.849 58.100 0.118 0.000 1.209 223 Y CB -0.897 37.630 38.460 0.111 0.000 1.161 223 Y HN 0.044 nan 8.280 nan 0.000 0.534 224 I N 0.074 120.698 120.570 0.090 0.000 2.399 224 I HA -0.274 3.897 4.170 0.001 0.000 0.254 224 I C 1.166 177.201 176.117 -0.137 0.000 1.146 224 I CA 1.786 63.076 61.300 -0.016 0.000 1.412 224 I CB -0.160 37.788 38.000 -0.088 0.000 1.076 224 I HN 0.285 nan 8.210 nan 0.000 0.432 225 F N -0.590 119.303 119.950 -0.094 0.000 2.743 225 F HA 0.111 4.638 4.527 0.000 0.000 0.297 225 F C 0.841 176.257 175.800 -0.639 0.000 1.131 225 F CA 0.476 58.276 58.000 -0.333 0.000 1.426 225 F CB 0.101 38.883 39.000 -0.363 0.000 1.116 225 F HN 0.122 nan 8.300 nan 0.000 0.583 226 H N -0.423 118.794 119.070 0.244 0.000 2.597 226 H HA 0.190 4.747 4.556 0.001 0.000 0.225 226 H C -2.061 173.359 175.328 0.154 0.000 1.422 226 H CA -1.106 55.052 56.048 0.183 0.000 1.335 226 H CB 0.311 30.190 29.762 0.195 0.000 1.783 226 H HN 0.031 nan 8.280 nan 0.000 0.513 227 P HA -0.086 nan 4.420 nan 0.000 0.236 227 P C 1.403 178.724 177.300 0.034 0.000 1.177 227 P CA 0.622 63.815 63.100 0.155 0.000 0.773 227 P CB 0.451 32.276 31.700 0.209 0.000 0.878 228 E N 0.944 121.189 120.200 0.075 0.000 2.333 228 E HA -0.185 4.165 4.350 0.001 0.000 0.198 228 E C 0.711 177.434 176.600 0.205 0.000 1.007 228 E CA 1.162 57.613 56.400 0.086 0.000 0.845 228 E CB -1.174 28.501 29.700 -0.042 0.000 0.766 228 E HN 0.310 nan 8.360 nan 0.000 0.507 229 N N 0.465 119.279 118.700 0.191 0.000 2.299 229 N HA 0.177 4.918 4.740 0.001 0.000 0.187 229 N C 0.040 175.513 175.510 -0.061 0.000 1.099 229 N CA 0.430 53.555 53.050 0.125 0.000 0.867 229 N CB 0.755 39.335 38.487 0.154 0.000 0.974 229 N HN 0.248 nan 8.380 nan 0.000 0.477 230 A N 0.335 123.012 122.820 -0.239 0.000 2.322 230 A HA 0.499 4.820 4.320 0.001 0.000 0.269 230 A C -0.295 177.108 177.584 -0.302 0.000 1.094 230 A CA -0.254 51.478 52.037 -0.508 0.000 0.807 230 A CB 0.677 18.828 19.000 -1.415 0.000 1.047 230 A HN 0.004 nan 8.150 nan 0.000 0.487 231 V N 4.429 124.216 119.914 -0.213 0.000 2.325 231 V HA 0.296 4.417 4.120 0.001 0.000 0.280 231 V C -2.337 173.723 176.094 -0.057 0.000 1.016 231 V CA -1.300 60.916 62.300 -0.140 0.000 0.818 231 V CB 1.156 32.888 31.823 -0.153 0.000 1.019 231 V HN 0.801 nan 8.190 nan 0.000 0.434 232 P HA 0.308 nan 4.420 nan 0.000 0.271 232 P C -0.716 176.628 177.300 0.073 0.000 1.218 232 P CA 0.062 63.207 63.100 0.076 0.000 0.780 232 P CB 1.325 33.080 31.700 0.091 0.000 0.901 233 V N 2.008 121.984 119.914 0.102 0.000 3.007 233 V HA 0.270 4.391 4.120 0.001 0.000 0.311 233 V C -0.631 175.509 176.094 0.077 0.000 1.120 233 V CA -0.843 61.498 62.300 0.067 0.000 0.980 233 V CB 2.273 34.119 31.823 0.038 0.000 1.033 233 V HN 0.454 nan 8.190 nan 0.000 0.429 234 Q N 1.657 121.498 119.800 0.069 0.000 2.327 234 Q HA 0.379 4.720 4.340 0.001 0.000 0.254 234 Q C -0.249 175.800 176.000 0.081 0.000 0.952 234 Q CA -0.306 55.548 55.803 0.085 0.000 0.884 234 Q CB 1.251 30.048 28.738 0.098 0.000 1.224 234 Q HN 0.867 nan 8.270 nan 0.000 0.422 235 S N 2.698 118.437 115.700 0.065 0.000 2.516 235 S HA 0.079 4.550 4.470 0.001 0.000 0.282 235 S C -0.956 173.582 174.600 -0.103 0.000 1.286 235 S CA -0.353 57.819 58.200 -0.047 0.000 1.066 235 S CB 0.252 63.430 63.200 -0.036 0.000 0.884 235 S HN 0.501 nan 8.310 nan 0.000 0.491 236 W N 3.519 124.556 121.300 -0.440 0.000 2.573 236 W HA 0.624 5.285 4.660 0.001 0.000 0.326 236 W C -0.773 175.333 176.519 -0.689 0.000 1.049 236 W CA -0.958 56.167 57.345 -0.367 0.000 1.220 236 W CB 0.700 30.068 29.460 -0.154 0.000 1.373 236 W HN 0.651 nan 8.180 nan 0.000 0.507 237 F N 1.555 120.890 119.950 -1.025 0.000 2.423 237 F HA 0.137 4.665 4.527 0.001 0.000 0.269 237 F C 1.634 176.518 175.800 -1.528 0.000 0.880 237 F CA 0.603 57.900 58.000 -1.171 0.000 1.134 237 F CB 0.083 38.567 39.000 -0.860 0.000 1.143 237 F HN 0.298 nan 8.300 nan 0.000 0.802 238 D N -2.608 117.030 120.400 -1.270 0.000 2.292 238 D HA 0.017 4.658 4.640 0.001 0.000 0.322 238 D C -0.082 175.980 176.300 -0.397 0.000 1.087 238 D CA 0.031 53.544 54.000 -0.812 0.000 0.857 238 D CB -1.040 39.586 40.800 -0.290 0.000 1.445 238 D HN -0.055 nan 8.370 nan 0.000 0.528 239 D N 1.551 121.718 120.400 -0.388 0.000 2.419 239 D HA -0.069 4.572 4.640 0.001 0.000 0.281 239 D C 0.997 177.579 176.300 0.469 0.000 1.398 239 D CA 0.164 54.208 54.000 0.074 0.000 1.047 239 D CB 0.524 41.371 40.800 0.078 0.000 1.115 239 D HN 0.009 nan 8.370 nan 0.000 0.540 240 M N 2.869 122.654 119.600 0.308 0.000 2.619 240 M HA 0.022 4.502 4.480 0.001 0.000 0.251 240 M C 1.839 178.246 176.300 0.179 0.000 1.106 240 M CA 0.240 55.702 55.300 0.271 0.000 1.086 240 M CB -0.908 31.788 32.600 0.160 0.000 1.465 240 M HN 0.433 nan 8.290 nan 0.000 0.506 241 A N 0.034 122.963 122.820 0.181 0.000 2.067 241 A HA -0.085 4.236 4.320 0.001 0.000 0.217 241 A C 0.747 178.443 177.584 0.187 0.000 1.156 241 A CA 0.226 52.355 52.037 0.153 0.000 0.683 241 A CB -0.777 18.294 19.000 0.119 0.000 0.808 241 A HN 0.443 nan 8.150 nan 0.000 0.455 242 D N 0.167 120.720 120.400 0.255 0.000 2.648 242 D HA 0.055 4.696 4.640 0.001 0.000 0.229 242 D C 1.091 177.496 176.300 0.175 0.000 1.119 242 D CA 1.449 55.588 54.000 0.231 0.000 0.850 242 D CB 0.629 41.607 40.800 0.298 0.000 1.169 242 D HN 0.284 nan 8.370 nan 0.000 0.489 243 T N 0.032 114.664 114.554 0.130 0.000 3.084 243 T HA 0.107 4.457 4.350 0.001 0.000 0.270 243 T C 1.246 175.952 174.700 0.010 0.000 1.008 243 T CA -0.599 61.556 62.100 0.092 0.000 0.900 243 T CB 0.285 69.179 68.868 0.043 0.000 1.084 243 T HN 0.287 nan 8.240 nan 0.000 0.538 244 E N 2.203 122.409 120.200 0.009 0.000 2.049 244 E HA -0.092 4.258 4.350 0.001 0.000 0.198 244 E C 2.012 178.554 176.600 -0.097 0.000 1.007 244 E CA 1.193 57.574 56.400 -0.032 0.000 0.809 244 E CB -0.411 29.278 29.700 -0.018 0.000 0.749 244 E HN 0.534 nan 8.360 nan 0.000 0.450 245 L N 0.299 121.426 121.223 -0.160 0.000 2.093 245 L HA -0.180 4.160 4.340 0.001 0.000 0.208 245 L C 2.616 179.433 176.870 -0.089 0.000 1.085 245 L CA 0.403 55.068 54.840 -0.293 0.000 0.755 245 L CB -0.497 41.318 42.059 -0.408 0.000 0.904 245 L HN 0.125 nan 8.230 nan 0.000 0.435 246 L N 0.654 121.825 121.223 -0.087 0.000 1.989 246 L HA -0.256 4.085 4.340 0.001 0.000 0.211 246 L C 2.021 178.848 176.870 -0.072 0.000 1.071 246 L CA 2.061 56.790 54.840 -0.185 0.000 0.749 246 L CB -0.912 40.813 42.059 -0.556 0.000 0.890 246 L HN 0.289 nan 8.230 nan 0.000 0.431 247 N N -1.067 117.596 118.700 -0.062 0.000 2.364 247 N HA -0.172 4.569 4.740 0.001 0.000 0.183 247 N C 1.763 177.297 175.510 0.041 0.000 1.022 247 N CA 0.917 53.958 53.050 -0.016 0.000 0.883 247 N CB -0.185 38.291 38.487 -0.019 0.000 0.965 247 N HN 0.372 nan 8.380 nan 0.000 0.438 248 L N 0.480 121.755 121.223 0.086 0.000 2.313 248 L HA -0.022 4.319 4.340 0.001 0.000 0.214 248 L C 1.939 179.043 176.870 0.390 0.000 1.119 248 L CA 0.443 55.423 54.840 0.234 0.000 0.809 248 L CB -0.233 42.008 42.059 0.304 0.000 0.933 248 L HN 0.220 nan 8.230 nan 0.000 0.449 249 I N 0.814 121.570 120.570 0.310 0.000 2.127 249 I HA -0.201 3.969 4.170 0.001 0.000 0.241 249 I C -0.191 176.062 176.117 0.226 0.000 1.075 249 I CA 1.548 63.029 61.300 0.301 0.000 1.334 249 I CB -1.445 36.673 38.000 0.195 0.000 1.040 249 I HN 0.226 nan 8.210 nan 0.000 0.405 250 P HA -0.087 nan 4.420 nan 0.000 0.225 250 P C 1.855 179.202 177.300 0.078 0.000 1.156 250 P CA 1.415 64.568 63.100 0.088 0.000 0.787 250 P CB -0.054 31.672 31.700 0.043 0.000 0.802 251 I N -1.644 118.964 120.570 0.064 0.000 2.226 251 I HA -0.215 3.955 4.170 0.001 0.000 0.245 251 I C 2.357 178.451 176.117 -0.038 0.000 1.100 251 I CA 1.599 62.881 61.300 -0.030 0.000 1.374 251 I CB -0.704 37.222 38.000 -0.123 0.000 1.057 251 I HN -0.164 nan 8.210 nan 0.000 0.413 252 F N 1.119 121.136 119.950 0.112 0.000 2.234 252 F HA -0.109 4.418 4.527 0.001 0.000 0.296 252 F C 2.523 178.466 175.800 0.237 0.000 1.089 252 F CA 1.055 59.158 58.000 0.172 0.000 1.343 252 F CB -0.215 38.876 39.000 0.152 0.000 1.040 252 F HN -0.012 nan 8.300 nan 0.000 0.498 253 E N 0.202 120.596 120.200 0.323 0.000 2.086 253 E HA -0.311 4.040 4.350 0.001 0.000 0.200 253 E C 2.112 178.779 176.600 0.111 0.000 1.012 253 E CA 1.743 58.249 56.400 0.178 0.000 0.812 253 E CB -0.169 29.598 29.700 0.110 0.000 0.743 253 E HN 0.449 nan 8.360 nan 0.000 0.453 254 E N 0.250 120.504 120.200 0.089 0.000 2.077 254 E HA -0.184 4.167 4.350 0.001 0.000 0.193 254 E C 2.121 178.758 176.600 0.062 0.000 0.989 254 E CA 0.708 57.139 56.400 0.051 0.000 0.800 254 E CB 0.010 29.724 29.700 0.024 0.000 0.746 254 E HN 0.228 nan 8.360 nan 0.000 0.452 255 L N 0.703 121.988 121.223 0.103 0.000 2.191 255 L HA -0.165 4.175 4.340 0.001 0.000 0.212 255 L C 2.701 179.682 176.870 0.184 0.000 1.103 255 L CA 1.169 56.090 54.840 0.135 0.000 0.769 255 L CB -0.416 41.741 42.059 0.162 0.000 0.908 255 L HN 0.235 nan 8.230 nan 0.000 0.438 256 S N -0.299 115.508 115.700 0.177 0.000 2.399 256 S HA -0.115 4.356 4.470 0.001 0.000 0.231 256 S C 1.878 176.399 174.600 -0.132 0.000 1.022 256 S CA 1.114 59.282 58.200 -0.053 0.000 0.983 256 S CB -0.585 62.442 63.200 -0.288 0.000 0.803 256 S HN 0.417 nan 8.310 nan 0.000 0.480 257 G N 0.656 109.419 108.800 -0.061 0.000 2.985 257 G HA2 0.512 4.472 3.960 0.001 0.000 0.209 257 G HA3 0.512 4.472 3.960 0.001 0.000 0.209 257 G C 0.396 175.278 174.900 -0.030 0.000 1.165 257 G CA 0.124 45.186 45.100 -0.063 0.000 0.776 257 G HN 0.819 nan 8.290 nan 0.000 0.541 258 A N 0.568 123.387 122.820 -0.002 0.000 2.488 258 A HA 0.413 4.733 4.320 0.001 0.000 0.249 258 A C 1.273 178.854 177.584 -0.005 0.000 1.083 258 A CA -0.157 51.882 52.037 0.004 0.000 0.768 258 A CB 0.488 19.499 19.000 0.018 0.000 1.017 258 A HN 0.174 nan 8.150 nan 0.000 0.496 259 E N 0.569 120.764 120.200 -0.008 0.000 2.418 259 E HA -0.058 4.292 4.350 0.001 0.000 0.197 259 E C -0.334 176.254 176.600 -0.020 0.000 1.026 259 E CA 0.853 57.246 56.400 -0.013 0.000 0.862 259 E CB 0.264 29.959 29.700 -0.008 0.000 0.799 259 E HN 0.691 nan 8.360 nan 0.000 0.518 260 D N -0.390 119.996 120.400 -0.023 0.000 2.319 260 D HA -0.016 4.624 4.640 0.001 0.000 0.237 260 D C 1.077 177.337 176.300 -0.067 0.000 1.353 260 D CA -0.185 53.785 54.000 -0.050 0.000 0.992 260 D CB 0.997 41.799 40.800 0.003 0.000 1.368 260 D HN -0.150 nan 8.370 nan 0.000 0.564 261 V N 2.461 122.281 119.914 -0.155 0.000 2.660 261 V HA -0.196 3.924 4.120 0.001 0.000 0.257 261 V C 1.458 177.529 176.094 -0.038 0.000 1.088 261 V CA 1.197 63.425 62.300 -0.119 0.000 1.106 261 V CB -1.384 30.340 31.823 -0.165 0.000 0.686 261 V HN 0.559 nan 8.190 nan 0.000 0.481 262 Y N 1.960 122.270 120.300 0.016 0.000 2.578 262 Y HA 0.006 4.557 4.550 0.001 0.000 0.297 262 Y C 2.452 178.355 175.900 0.006 0.000 1.176 262 Y CA 0.380 58.487 58.100 0.011 0.000 1.315 262 Y CB -0.190 38.280 38.460 0.018 0.000 1.031 262 Y HN 0.591 nan 8.280 nan 0.000 0.524 263 T N -3.874 110.757 114.554 0.128 0.000 3.259 263 T HA -0.077 4.274 4.350 0.001 0.000 0.190 263 T C 1.958 176.687 174.700 0.048 0.000 0.797 263 T CA 0.722 62.867 62.100 0.074 0.000 2.302 263 T CB -0.796 68.102 68.868 0.050 0.000 1.952 263 T HN 0.251 nan 8.240 nan 0.000 0.414 264 S N 1.848 117.565 115.700 0.028 0.000 2.809 264 S HA -0.292 4.179 4.470 0.001 0.000 0.362 264 S C 1.592 176.192 174.600 -0.001 0.000 1.564 264 S CA 2.090 60.298 58.200 0.013 0.000 1.116 264 S CB -1.661 61.546 63.200 0.012 0.000 0.900 264 S HN 0.550 nan 8.310 nan 0.000 0.480 265 L N 1.244 122.474 121.223 0.012 0.000 2.168 265 L HA 0.211 4.552 4.340 0.001 0.000 0.203 265 L C 1.873 178.739 176.870 -0.008 0.000 1.078 265 L CA 0.685 55.520 54.840 -0.008 0.000 0.780 265 L CB -0.756 41.312 42.059 0.014 0.000 0.939 265 L HN 0.483 nan 8.230 nan 0.000 0.451 266 G N 0.000 108.806 108.800 0.010 0.000 5.446 266 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 266 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 266 G CA 0.000 45.102 45.100 0.003 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925