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 1sql_1_H DATA FIRST_RESID 1 DATA SEQUENCE GDKLILKGLK FYGFHGAIAE ERTLGQMFLV DIDAWVSLKK AGESDNLEDT DATA SEQUENCE ISYVDIFSLA KEIVEGSPRN LLETVAELIA SKTLEKFHQI NAVRVKLSKP DATA SEQUENCE NVALIKSTID YLGVDIFRQR NT 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.185 45.100 0.142 0.000 0.502 2 D N 0.534 120.920 120.400 -0.024 0.000 2.368 2 D HA 0.452 5.091 4.640 -0.002 0.000 0.240 2 D C 0.401 176.585 176.300 -0.193 0.000 1.169 2 D CA 0.498 54.444 54.000 -0.090 0.000 0.906 2 D CB 1.142 41.915 40.800 -0.044 0.000 1.187 2 D HN 0.685 nan 8.370 nan 0.000 0.435 3 K N -0.635 119.623 120.400 -0.236 0.000 2.575 3 K HA 0.506 4.825 4.320 -0.002 0.000 0.279 3 K C -1.353 175.136 176.600 -0.185 0.000 0.969 3 K CA -0.882 55.222 56.287 -0.306 0.000 0.868 3 K CB 1.049 33.138 32.500 -0.684 0.000 1.457 3 K HN 0.207 nan 8.250 nan 0.000 0.426 4 L N 2.092 123.235 121.223 -0.133 0.000 2.289 4 L HA 0.451 4.789 4.340 -0.002 0.000 0.285 4 L C -0.648 176.179 176.870 -0.072 0.000 1.049 4 L CA -1.160 53.647 54.840 -0.054 0.000 0.804 4 L CB 0.970 43.023 42.059 -0.010 0.000 1.195 4 L HN 0.505 nan 8.230 nan 0.000 0.428 5 I N 4.089 124.621 120.570 -0.062 0.000 2.404 5 I HA 0.346 4.515 4.170 -0.002 0.000 0.293 5 I C -0.706 175.371 176.117 -0.068 0.000 0.992 5 I CA -0.074 61.182 61.300 -0.073 0.000 1.149 5 I CB 1.762 39.708 38.000 -0.091 0.000 1.315 5 I HN 0.305 nan 8.210 nan 0.000 0.446 6 L N 6.859 128.064 121.223 -0.030 0.000 2.353 6 L HA 0.500 4.838 4.340 -0.002 0.000 0.270 6 L C -0.380 176.481 176.870 -0.015 0.000 1.003 6 L CA -0.447 54.387 54.840 -0.010 0.000 0.862 6 L CB 1.040 43.142 42.059 0.071 0.000 1.221 6 L HN 0.322 nan 8.230 nan 0.000 0.430 7 K N 1.879 122.251 120.400 -0.046 0.000 2.206 7 K HA 0.712 5.030 4.320 -0.002 0.000 0.264 7 K C 0.791 177.352 176.600 -0.065 0.000 0.967 7 K CA 0.099 56.356 56.287 -0.050 0.000 0.844 7 K CB 1.556 34.023 32.500 -0.055 0.000 1.099 7 K HN 0.581 nan 8.250 nan 0.000 0.441 8 G N 3.500 112.253 108.800 -0.079 0.000 2.295 8 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.287 8 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.287 8 G C -0.584 174.233 174.900 -0.137 0.000 1.055 8 G CA 0.039 45.075 45.100 -0.107 0.000 0.922 8 G HN 0.386 nan 8.290 nan 0.000 0.503 9 L N 0.084 121.206 121.223 -0.167 0.000 2.462 9 L HA 0.371 4.710 4.340 -0.002 0.000 0.272 9 L C 0.842 177.394 176.870 -0.530 0.000 1.166 9 L CA 0.534 55.168 54.840 -0.344 0.000 0.880 9 L CB 1.133 42.965 42.059 -0.378 0.000 1.142 9 L HN 0.327 nan 8.230 nan 0.000 0.473 10 K N 3.821 123.893 120.400 -0.547 0.000 2.293 10 K HA 0.550 4.868 4.320 -0.002 0.000 0.267 10 K C -1.554 174.819 176.600 -0.378 0.000 1.010 10 K CA -0.404 55.672 56.287 -0.353 0.000 0.875 10 K CB 0.531 32.947 32.500 -0.138 0.000 1.106 10 K HN 0.249 nan 8.250 nan 0.000 0.450 11 F N 2.777 122.798 119.950 0.118 0.000 2.576 11 F HA 0.297 4.828 4.527 0.005 0.000 0.313 11 F C -0.619 175.311 175.800 0.217 0.000 1.078 11 F CA -1.052 57.035 58.000 0.145 0.000 0.921 11 F CB 0.964 40.013 39.000 0.080 0.000 1.232 11 F HN 0.379 nan 8.300 nan 0.000 0.459 12 Y N 0.943 121.428 120.300 0.307 0.000 2.308 12 Y HA 0.679 5.226 4.550 -0.004 0.000 0.329 12 Y C 0.211 176.193 175.900 0.136 0.000 1.111 12 Y CA -0.150 58.047 58.100 0.163 0.000 1.179 12 Y CB 1.116 39.599 38.460 0.038 0.000 1.201 12 Y HN 0.702 nan 8.280 nan 0.000 0.483 13 G N 3.030 111.793 108.800 -0.062 0.000 2.788 13 G HA2 0.435 4.393 3.960 -0.002 0.000 0.293 13 G HA3 0.435 4.393 3.960 -0.002 0.000 0.293 13 G C -1.638 173.018 174.900 -0.406 0.000 1.392 13 G CA -0.786 44.258 45.100 -0.093 0.000 0.810 13 G HN 0.439 nan 8.290 nan 0.000 0.508 14 F N 0.575 120.393 119.950 -0.219 0.000 2.810 14 F HA 0.343 4.871 4.527 0.001 0.000 0.353 14 F C 0.711 176.419 175.800 -0.154 0.000 1.227 14 F CA -0.759 57.183 58.000 -0.096 0.000 1.210 14 F CB 0.136 39.102 39.000 -0.057 0.000 1.039 14 F HN 0.193 nan 8.300 nan 0.000 0.509 15 H N 0.676 119.884 119.070 0.230 0.000 2.615 15 H HA 0.705 5.259 4.556 -0.003 0.000 0.363 15 H C 0.734 176.191 175.328 0.214 0.000 1.148 15 H CA 0.372 56.504 56.048 0.140 0.000 1.401 15 H CB 1.248 30.979 29.762 -0.051 0.000 1.461 15 H HN 0.416 nan 8.280 nan 0.000 0.588 16 G N -1.129 107.824 108.800 0.256 0.000 2.350 16 G HA2 0.273 4.232 3.960 -0.002 0.000 0.304 16 G HA3 0.273 4.232 3.960 -0.002 0.000 0.304 16 G C -0.156 174.816 174.900 0.120 0.000 1.421 16 G CA -0.120 45.087 45.100 0.177 0.000 0.934 16 G HN 0.639 nan 8.290 nan 0.000 0.632 17 A N -0.461 122.413 122.820 0.090 0.000 2.169 17 A HA 0.529 4.848 4.320 -0.002 0.000 0.210 17 A C 0.940 178.559 177.584 0.057 0.000 1.168 17 A CA 0.637 52.714 52.037 0.067 0.000 0.813 17 A CB -0.024 19.008 19.000 0.054 0.000 0.861 17 A HN 0.679 nan 8.150 nan 0.000 0.481 18 I N 0.300 120.907 120.570 0.061 0.000 2.342 18 I HA 0.307 4.475 4.170 -0.002 0.000 0.291 18 I C 1.614 177.767 176.117 0.060 0.000 1.010 18 I CA -0.150 61.181 61.300 0.052 0.000 1.308 18 I CB 0.420 38.447 38.000 0.045 0.000 1.400 18 I HN 0.180 nan 8.210 nan 0.000 0.488 19 A N 5.409 128.260 122.820 0.050 0.000 1.940 19 A HA -0.180 4.138 4.320 -0.002 0.000 0.219 19 A C 1.838 179.461 177.584 0.065 0.000 1.176 19 A CA 1.517 53.586 52.037 0.053 0.000 0.631 19 A CB -0.387 18.637 19.000 0.039 0.000 0.814 19 A HN 0.754 nan 8.150 nan 0.000 0.446 20 E N 0.078 120.313 120.200 0.059 0.000 2.204 20 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 20 E C 1.834 178.486 176.600 0.086 0.000 0.989 20 E CA 1.225 57.664 56.400 0.065 0.000 0.824 20 E CB -0.209 29.520 29.700 0.049 0.000 0.756 20 E HN 0.762 nan 8.360 nan 0.000 0.477 21 E N 0.308 120.557 120.200 0.083 0.000 2.106 21 E HA -0.080 4.268 4.350 -0.002 0.000 0.192 21 E C 1.905 178.603 176.600 0.164 0.000 0.984 21 E CA 0.550 57.007 56.400 0.093 0.000 0.806 21 E CB 0.074 29.824 29.700 0.084 0.000 0.750 21 E HN 0.134 nan 8.360 nan 0.000 0.458 22 R N 0.026 120.627 120.500 0.168 0.000 2.193 22 R HA -0.003 4.336 4.340 -0.002 0.000 0.213 22 R C 2.039 178.497 176.300 0.263 0.000 1.055 22 R CA 0.924 57.155 56.100 0.219 0.000 0.995 22 R CB -0.151 30.220 30.300 0.118 0.000 0.893 22 R HN 0.142 nan 8.270 nan 0.000 0.459 23 T N 1.599 116.274 114.554 0.200 0.000 2.781 23 T HA 0.050 4.399 4.350 -0.002 0.000 0.252 23 T C 2.047 176.934 174.700 0.312 0.000 1.039 23 T CA 0.705 62.912 62.100 0.178 0.000 1.147 23 T CB -0.069 68.864 68.868 0.108 0.000 0.865 23 T HN 0.068 nan 8.240 nan 0.000 0.423 24 L N 0.508 121.887 121.223 0.260 0.000 2.044 24 L HA 0.213 4.551 4.340 -0.002 0.000 0.205 24 L C 1.668 178.705 176.870 0.280 0.000 1.075 24 L CA 0.744 55.733 54.840 0.249 0.000 0.747 24 L CB -1.192 40.946 42.059 0.133 0.000 0.903 24 L HN 0.579 nan 8.230 nan 0.000 0.435 25 G N 0.103 108.980 108.800 0.128 0.000 2.760 25 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.246 25 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.246 25 G C -0.752 173.837 174.900 -0.519 0.000 1.359 25 G CA 0.027 44.893 45.100 -0.390 0.000 0.861 25 G HN 0.572 nan 8.290 nan 0.000 0.541 26 Q N -2.384 116.739 119.800 -1.128 0.000 2.874 26 Q HA 0.609 4.948 4.340 -0.002 0.000 0.303 26 Q C -0.949 174.320 176.000 -1.219 0.000 0.876 26 Q CA -1.255 53.922 55.803 -1.044 0.000 0.765 26 Q CB 0.500 28.839 28.738 -0.665 0.000 1.478 26 Q HN 0.741 nan 8.270 nan 0.000 0.434 27 M N 1.221 120.370 119.600 -0.752 0.000 2.249 27 M HA 0.507 4.985 4.480 -0.002 0.000 0.351 27 M C -1.166 174.799 176.300 -0.558 0.000 1.180 27 M CA 0.048 55.101 55.300 -0.412 0.000 1.127 27 M CB 0.014 32.519 32.600 -0.159 0.000 1.546 27 M HN 0.578 nan 8.290 nan 0.000 0.461 28 F N 2.111 122.016 119.950 -0.076 0.000 2.546 28 F HA 0.632 5.159 4.527 -0.001 0.000 0.320 28 F C -0.325 175.444 175.800 -0.052 0.000 1.076 28 F CA -0.683 57.298 58.000 -0.032 0.000 0.928 28 F CB 1.479 40.504 39.000 0.041 0.000 1.189 28 F HN 0.334 nan 8.300 nan 0.000 0.465 29 L N 2.681 123.943 121.223 0.065 0.000 2.346 29 L HA 0.844 5.183 4.340 -0.002 0.000 0.274 29 L C -1.067 175.776 176.870 -0.046 0.000 1.007 29 L CA -1.051 53.748 54.840 -0.069 0.000 0.818 29 L CB 2.178 44.119 42.059 -0.196 0.000 1.284 29 L HN 0.465 nan 8.230 nan 0.000 0.424 30 V N 2.172 122.046 119.914 -0.067 0.000 2.808 30 V HA 0.555 4.674 4.120 -0.002 0.000 0.308 30 V C -1.776 174.298 176.094 -0.032 0.000 1.099 30 V CA -0.375 61.914 62.300 -0.017 0.000 0.920 30 V CB 2.402 34.275 31.823 0.084 0.000 1.014 30 V HN 0.691 nan 8.190 nan 0.000 0.425 31 D N 6.255 126.647 120.400 -0.013 0.000 2.505 31 D HA 0.625 5.263 4.640 -0.002 0.000 0.249 31 D C -0.692 175.638 176.300 0.050 0.000 1.082 31 D CA 0.115 54.117 54.000 0.004 0.000 0.839 31 D CB 2.359 43.157 40.800 -0.004 0.000 1.317 31 D HN 0.571 nan 8.370 nan 0.000 0.497 32 I N 1.190 121.795 120.570 0.059 0.000 2.498 32 I HA 0.249 4.417 4.170 -0.002 0.000 0.290 32 I C -0.874 175.288 176.117 0.076 0.000 1.032 32 I CA -0.836 60.517 61.300 0.089 0.000 1.073 32 I CB 2.114 40.168 38.000 0.090 0.000 1.251 32 I HN 0.013 nan 8.210 nan 0.000 0.426 33 D N 5.353 125.833 120.400 0.133 0.000 2.471 33 D HA 0.518 5.157 4.640 -0.002 0.000 0.245 33 D C -0.469 175.922 176.300 0.152 0.000 1.116 33 D CA -0.116 53.907 54.000 0.039 0.000 0.853 33 D CB 2.029 42.827 40.800 -0.003 0.000 1.123 33 D HN 0.554 nan 8.370 nan 0.000 0.540 34 A N 3.072 125.915 122.820 0.039 0.000 2.249 34 A HA 0.320 4.638 4.320 -0.002 0.000 0.314 34 A C -0.401 177.235 177.584 0.086 0.000 1.290 34 A CA -0.771 51.346 52.037 0.132 0.000 0.893 34 A CB 0.519 19.544 19.000 0.041 0.000 1.165 34 A HN 0.532 nan 8.150 nan 0.000 0.530 35 W N 3.201 124.528 121.300 0.044 0.000 2.485 35 W HA 0.434 5.093 4.660 -0.002 0.000 0.315 35 W C -0.372 176.165 176.519 0.030 0.000 1.304 35 W CA 0.258 57.637 57.345 0.057 0.000 1.345 35 W CB 1.361 30.880 29.460 0.098 0.000 1.368 35 W HN 0.540 nan 8.180 nan 0.000 0.497 36 V N 4.043 124.030 119.914 0.122 0.000 2.950 36 V HA 0.204 4.323 4.120 -0.002 0.000 0.295 36 V C -0.479 175.639 176.094 0.040 0.000 1.297 36 V CA -0.536 61.812 62.300 0.080 0.000 0.962 36 V CB 2.047 33.890 31.823 0.033 0.000 1.081 36 V HN 0.369 nan 8.190 nan 0.000 0.432 37 S N 5.278 121.008 115.700 0.049 0.000 2.533 37 S HA 0.403 4.872 4.470 -0.002 0.000 0.282 37 S C 0.512 175.118 174.600 0.010 0.000 1.304 37 S CA -0.096 58.123 58.200 0.032 0.000 1.063 37 S CB 0.285 63.509 63.200 0.040 0.000 0.881 37 S HN 0.712 nan 8.310 nan 0.000 0.493 38 L N 4.259 125.481 121.223 -0.001 0.000 2.808 38 L HA 0.298 4.637 4.340 -0.002 0.000 0.246 38 L C 1.961 178.827 176.870 -0.006 0.000 1.153 38 L CA -0.190 54.644 54.840 -0.011 0.000 0.956 38 L CB -0.135 41.911 42.059 -0.021 0.000 1.270 38 L HN 0.549 nan 8.230 nan 0.000 0.528 39 K N 1.543 121.943 120.400 0.001 0.000 2.026 39 K HA -0.203 4.116 4.320 -0.002 0.000 0.208 39 K C 2.085 178.686 176.600 0.002 0.000 1.048 39 K CA 1.597 57.886 56.287 0.003 0.000 0.929 39 K CB 0.070 32.575 32.500 0.009 0.000 0.713 39 K HN 0.068 nan 8.250 nan 0.000 0.439 40 K N -0.446 119.957 120.400 0.004 0.000 2.032 40 K HA -0.135 4.184 4.320 -0.002 0.000 0.209 40 K C 1.937 178.535 176.600 -0.003 0.000 1.048 40 K CA 1.511 57.800 56.287 0.003 0.000 0.927 40 K CB -0.292 32.213 32.500 0.008 0.000 0.712 40 K HN 0.226 nan 8.250 nan 0.000 0.441 41 A N 0.487 123.301 122.820 -0.008 0.000 1.969 41 A HA -0.030 4.289 4.320 -0.002 0.000 0.218 41 A C 2.270 179.845 177.584 -0.016 0.000 1.169 41 A CA 1.640 53.667 52.037 -0.017 0.000 0.635 41 A CB -0.899 18.083 19.000 -0.029 0.000 0.810 41 A HN 0.559 nan 8.150 nan 0.000 0.445 42 G N -0.673 108.120 108.800 -0.012 0.000 2.471 42 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.219 42 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.219 42 G C 1.368 176.264 174.900 -0.007 0.000 1.125 42 G CA 0.971 46.065 45.100 -0.010 0.000 0.775 42 G HN 0.665 nan 8.290 nan 0.000 0.548 43 E N 0.033 120.230 120.200 -0.005 0.000 2.251 43 E HA -0.003 4.345 4.350 -0.002 0.000 0.194 43 E C 2.693 179.291 176.600 -0.004 0.000 0.964 43 E CA 0.748 57.146 56.400 -0.003 0.000 0.868 43 E CB 0.259 29.959 29.700 -0.000 0.000 0.828 43 E HN 0.528 nan 8.360 nan 0.000 0.481 44 S N 0.297 115.994 115.700 -0.005 0.000 2.470 44 S HA -0.062 4.406 4.470 -0.002 0.000 0.222 44 S C 0.840 175.435 174.600 -0.009 0.000 1.024 44 S CA 0.691 58.888 58.200 -0.006 0.000 0.931 44 S CB 0.250 63.447 63.200 -0.005 0.000 0.791 44 S HN 0.152 nan 8.310 nan 0.000 0.513 45 D N 1.201 121.593 120.400 -0.013 0.000 2.945 45 D HA -0.170 4.468 4.640 -0.002 0.000 0.225 45 D C -0.622 175.665 176.300 -0.021 0.000 1.158 45 D CA 0.709 54.699 54.000 -0.017 0.000 0.805 45 D CB -1.802 38.990 40.800 -0.013 0.000 1.098 45 D HN 0.538 nan 8.370 nan 0.000 0.426 46 N N 0.594 119.281 118.700 -0.021 0.000 2.417 46 N HA 0.172 4.910 4.740 -0.002 0.000 0.274 46 N C 0.968 176.458 175.510 -0.033 0.000 0.987 46 N CA -0.613 52.424 53.050 -0.022 0.000 0.912 46 N CB 1.157 39.637 38.487 -0.013 0.000 1.177 46 N HN 0.135 nan 8.380 nan 0.000 0.490 47 L N 4.266 125.463 121.223 -0.043 0.000 2.263 47 L HA -0.092 4.247 4.340 -0.002 0.000 0.216 47 L C 1.566 178.406 176.870 -0.050 0.000 1.111 47 L CA 1.827 56.629 54.840 -0.064 0.000 0.773 47 L CB -0.158 41.857 42.059 -0.073 0.000 0.906 47 L HN 0.654 nan 8.230 nan 0.000 0.439 48 E N -1.054 119.131 120.200 -0.026 0.000 2.347 48 E HA -0.149 4.199 4.350 -0.002 0.000 0.196 48 E C 0.857 177.454 176.600 -0.005 0.000 1.008 48 E CA 0.790 57.185 56.400 -0.008 0.000 0.852 48 E CB -0.028 29.674 29.700 0.004 0.000 0.783 48 E HN 0.534 nan 8.360 nan 0.000 0.505 49 D N 0.170 120.562 120.400 -0.013 0.000 2.336 49 D HA 0.013 4.652 4.640 -0.002 0.000 0.229 49 D C 0.443 176.731 176.300 -0.020 0.000 1.061 49 D CA 0.572 54.567 54.000 -0.008 0.000 0.875 49 D CB 0.480 41.275 40.800 -0.008 0.000 0.904 49 D HN -0.007 nan 8.370 nan 0.000 0.525 50 T N -1.312 113.218 114.554 -0.040 0.000 2.618 50 T HA 0.610 4.959 4.350 -0.002 0.000 0.286 50 T C -1.441 173.205 174.700 -0.090 0.000 1.027 50 T CA -0.667 61.395 62.100 -0.064 0.000 1.063 50 T CB 0.865 69.683 68.868 -0.084 0.000 1.440 50 T HN -0.217 nan 8.240 nan 0.000 0.505 51 I N 2.020 122.503 120.570 -0.144 0.000 2.389 51 I HA 0.380 4.549 4.170 -0.002 0.000 0.288 51 I C 0.250 176.206 176.117 -0.269 0.000 0.999 51 I CA -0.631 60.532 61.300 -0.228 0.000 1.129 51 I CB 1.918 39.693 38.000 -0.374 0.000 1.288 51 I HN 0.504 nan 8.210 nan 0.000 0.444 52 S N 5.234 120.788 115.700 -0.243 0.000 2.515 52 S HA -0.002 4.467 4.470 -0.002 0.000 0.285 52 S C 1.177 175.643 174.600 -0.224 0.000 1.265 52 S CA -0.075 57.953 58.200 -0.287 0.000 1.079 52 S CB 0.097 63.198 63.200 -0.166 0.000 0.877 52 S HN 0.542 nan 8.310 nan 0.000 0.493 53 Y N 3.412 123.658 120.300 -0.091 0.000 2.483 53 Y HA 0.009 4.561 4.550 0.002 0.000 0.291 53 Y C 1.675 177.588 175.900 0.023 0.000 1.143 53 Y CA 0.383 58.446 58.100 -0.062 0.000 1.289 53 Y CB -0.597 37.836 38.460 -0.044 0.000 0.983 53 Y HN 0.432 nan 8.280 nan 0.000 0.556 54 V N 1.111 121.205 119.914 0.301 0.000 2.358 54 V HA -0.241 3.877 4.120 -0.002 0.000 0.246 54 V C 1.858 178.111 176.094 0.266 0.000 1.047 54 V CA 2.121 64.582 62.300 0.269 0.000 1.035 54 V CB -0.516 31.392 31.823 0.142 0.000 0.658 54 V HN 0.379 nan 8.190 nan 0.000 0.452 55 D N 0.150 120.649 120.400 0.164 0.000 2.117 55 D HA -0.098 4.541 4.640 -0.002 0.000 0.197 55 D C 2.075 178.533 176.300 0.263 0.000 0.987 55 D CA 1.304 55.438 54.000 0.223 0.000 0.829 55 D CB -0.169 40.782 40.800 0.252 0.000 0.961 55 D HN 0.390 nan 8.370 nan 0.000 0.460 56 I N 0.145 120.779 120.570 0.106 0.000 2.252 56 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 56 I C 2.260 178.501 176.117 0.206 0.000 1.102 56 I CA 0.604 61.976 61.300 0.120 0.000 1.385 56 I CB -0.270 37.716 38.000 -0.023 0.000 1.064 56 I HN -0.084 nan 8.210 nan 0.000 0.414 57 F N 2.324 122.354 119.950 0.134 0.000 2.091 57 F HA -0.334 4.190 4.527 -0.005 0.000 0.299 57 F C 2.803 178.710 175.800 0.179 0.000 1.103 57 F CA 2.111 60.221 58.000 0.184 0.000 1.228 57 F CB -0.392 38.714 39.000 0.176 0.000 0.984 57 F HN 0.124 nan 8.300 nan 0.000 0.477 58 S N 0.146 116.005 115.700 0.265 0.000 2.423 58 S HA -0.162 4.306 4.470 -0.002 0.000 0.231 58 S C 1.868 176.447 174.600 -0.035 0.000 1.014 58 S CA 1.042 59.304 58.200 0.104 0.000 0.965 58 S CB -0.896 62.440 63.200 0.227 0.000 0.785 58 S HN 0.450 nan 8.310 nan 0.000 0.495 59 L N 2.044 123.289 121.223 0.035 0.000 2.072 59 L HA 0.327 4.666 4.340 -0.002 0.000 0.205 59 L C 2.605 179.414 176.870 -0.101 0.000 1.079 59 L CA 1.542 56.388 54.840 0.010 0.000 0.752 59 L CB -1.323 40.811 42.059 0.125 0.000 0.906 59 L HN 0.295 nan 8.230 nan 0.000 0.436 60 A N -0.235 122.512 122.820 -0.122 0.000 1.902 60 A HA -0.268 4.051 4.320 -0.002 0.000 0.217 60 A C 2.453 179.708 177.584 -0.548 0.000 1.181 60 A CA 2.004 53.927 52.037 -0.190 0.000 0.623 60 A CB -0.678 18.308 19.000 -0.023 0.000 0.818 60 A HN 0.520 nan 8.150 nan 0.000 0.443 61 K N -0.086 119.763 120.400 -0.918 0.000 2.032 61 K HA -0.214 4.104 4.320 -0.002 0.000 0.209 61 K C 1.898 178.064 176.600 -0.724 0.000 1.048 61 K CA 1.783 57.171 56.287 -1.499 0.000 0.927 61 K CB -0.238 31.630 32.500 -1.053 0.000 0.712 61 K HN 0.619 nan 8.250 nan 0.000 0.441 62 E N 0.423 120.388 120.200 -0.391 0.000 2.085 62 E HA -0.200 4.148 4.350 -0.002 0.000 0.194 62 E C 2.076 178.569 176.600 -0.178 0.000 0.994 62 E CA 1.195 57.469 56.400 -0.211 0.000 0.801 62 E CB -0.066 29.561 29.700 -0.121 0.000 0.743 62 E HN 0.363 nan 8.360 nan 0.000 0.453 63 I N 0.778 121.232 120.570 -0.195 0.000 2.133 63 I HA -0.193 3.976 4.170 -0.002 0.000 0.238 63 I C 2.560 178.607 176.117 -0.115 0.000 1.074 63 I CA 0.975 62.195 61.300 -0.133 0.000 1.342 63 I CB -1.296 36.627 38.000 -0.129 0.000 1.053 63 I HN -0.018 nan 8.210 nan 0.000 0.404 64 V N 1.007 120.801 119.914 -0.200 0.000 2.490 64 V HA -0.218 3.900 4.120 -0.002 0.000 0.250 64 V C 2.091 178.182 176.094 -0.005 0.000 1.061 64 V CA 1.571 63.806 62.300 -0.108 0.000 1.064 64 V CB -0.815 30.925 31.823 -0.138 0.000 0.670 64 V HN 0.452 nan 8.190 nan 0.000 0.461 65 E N 0.019 120.153 120.200 -0.110 0.000 2.489 65 E HA 0.160 4.509 4.350 -0.002 0.000 0.193 65 E C 1.398 178.014 176.600 0.027 0.000 1.057 65 E CA 0.295 56.694 56.400 -0.002 0.000 0.866 65 E CB 0.162 29.843 29.700 -0.031 0.000 0.916 65 E HN 0.668 nan 8.360 nan 0.000 0.500 66 G N 0.697 109.499 108.800 0.003 0.000 2.582 66 G HA2 0.031 3.990 3.960 -0.002 0.000 0.232 66 G HA3 0.031 3.990 3.960 -0.002 0.000 0.232 66 G C -0.172 174.738 174.900 0.016 0.000 1.458 66 G CA -0.584 44.520 45.100 0.007 0.000 1.062 66 G HN 0.071 nan 8.290 nan 0.000 0.566 67 S N 1.973 117.682 115.700 0.015 0.000 2.596 67 S HA 0.174 4.643 4.470 -0.002 0.000 0.298 67 S C -1.784 172.849 174.600 0.054 0.000 1.255 67 S CA -0.825 57.382 58.200 0.011 0.000 1.083 67 S CB 0.144 63.349 63.200 0.009 0.000 0.837 67 S HN 0.373 nan 8.310 nan 0.000 0.499 68 P HA 0.180 nan 4.420 nan 0.000 0.268 68 P C -0.476 176.917 177.300 0.155 0.000 1.204 68 P CA -0.243 62.872 63.100 0.025 0.000 0.768 68 P CB 0.518 32.215 31.700 -0.005 0.000 0.842 69 R N 2.527 123.225 120.500 0.329 0.000 2.919 69 R HA 0.336 4.674 4.340 -0.002 0.000 0.260 69 R C 1.397 177.788 176.300 0.153 0.000 1.067 69 R CA -0.975 55.225 56.100 0.168 0.000 1.003 69 R CB 0.504 30.852 30.300 0.081 0.000 1.192 69 R HN 0.387 nan 8.270 nan 0.000 0.488 70 N N 0.299 119.052 118.700 0.088 0.000 2.135 70 N HA 0.024 4.762 4.740 -0.002 0.000 0.186 70 N C 0.343 175.902 175.510 0.083 0.000 1.027 70 N CA 1.073 54.173 53.050 0.083 0.000 0.849 70 N CB 0.179 38.699 38.487 0.055 0.000 1.002 70 N HN 0.292 nan 8.380 nan 0.000 0.425 71 L N 0.739 121.990 121.223 0.046 0.000 2.330 71 L HA 0.341 4.679 4.340 -0.002 0.000 0.271 71 L C 1.572 178.434 176.870 -0.013 0.000 1.013 71 L CA -0.571 54.288 54.840 0.032 0.000 0.816 71 L CB 2.044 44.116 42.059 0.022 0.000 1.287 71 L HN -0.108 nan 8.230 nan 0.000 0.435 72 L N 0.500 121.731 121.223 0.013 0.000 2.083 72 L HA -0.176 4.162 4.340 -0.002 0.000 0.209 72 L C 2.074 178.920 176.870 -0.040 0.000 1.083 72 L CA 1.267 56.097 54.840 -0.017 0.000 0.752 72 L CB -0.170 41.923 42.059 0.058 0.000 0.899 72 L HN 0.755 nan 8.230 nan 0.000 0.433 73 E N -0.231 119.962 120.200 -0.010 0.000 2.097 73 E HA -0.199 4.150 4.350 -0.002 0.000 0.196 73 E C 2.102 178.682 176.600 -0.033 0.000 1.000 73 E CA 2.033 58.427 56.400 -0.010 0.000 0.804 73 E CB -0.304 29.398 29.700 0.004 0.000 0.740 73 E HN 0.386 nan 8.360 nan 0.000 0.454 74 T N -0.141 114.385 114.554 -0.047 0.000 2.777 74 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 74 T C 2.002 176.641 174.700 -0.103 0.000 1.040 74 T CA 1.188 63.252 62.100 -0.059 0.000 1.141 74 T CB -0.241 68.600 68.868 -0.046 0.000 0.868 74 T HN -0.023 nan 8.240 nan 0.000 0.444 75 V N 1.764 121.569 119.914 -0.181 0.000 2.358 75 V HA -0.096 4.022 4.120 -0.002 0.000 0.246 75 V C 2.912 178.912 176.094 -0.157 0.000 1.047 75 V CA 1.511 63.654 62.300 -0.261 0.000 1.035 75 V CB -1.210 30.280 31.823 -0.555 0.000 0.658 75 V HN 0.511 nan 8.190 nan 0.000 0.452 76 A N -0.047 122.709 122.820 -0.107 0.000 1.933 76 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 76 A C 2.188 179.751 177.584 -0.036 0.000 1.175 76 A CA 2.032 54.039 52.037 -0.049 0.000 0.628 76 A CB -0.462 18.529 19.000 -0.014 0.000 0.814 76 A HN 0.534 nan 8.150 nan 0.000 0.444 77 E N 0.079 120.254 120.200 -0.041 0.000 2.072 77 E HA -0.098 4.251 4.350 -0.002 0.000 0.191 77 E C 1.859 178.436 176.600 -0.037 0.000 0.985 77 E CA 1.038 57.419 56.400 -0.033 0.000 0.801 77 E CB -0.332 29.350 29.700 -0.030 0.000 0.750 77 E HN 0.607 nan 8.360 nan 0.000 0.452 78 L N -0.036 121.155 121.223 -0.052 0.000 2.046 78 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 78 L C 2.430 179.276 176.870 -0.040 0.000 1.077 78 L CA 1.037 55.847 54.840 -0.049 0.000 0.747 78 L CB -0.403 41.617 42.059 -0.065 0.000 0.896 78 L HN 0.222 nan 8.230 nan 0.000 0.432 79 I N -0.148 120.396 120.570 -0.043 0.000 2.163 79 I HA -0.338 3.830 4.170 -0.002 0.000 0.243 79 I C 2.815 178.936 176.117 0.008 0.000 1.085 79 I CA 1.365 62.654 61.300 -0.019 0.000 1.347 79 I CB -0.464 37.527 38.000 -0.015 0.000 1.044 79 I HN 0.229 nan 8.210 nan 0.000 0.408 80 A N -0.066 122.754 122.820 -0.000 0.000 1.858 80 A HA -0.217 4.101 4.320 -0.002 0.000 0.216 80 A C 2.488 180.069 177.584 -0.004 0.000 1.190 80 A CA 2.319 54.355 52.037 -0.001 0.000 0.617 80 A CB -0.879 18.107 19.000 -0.025 0.000 0.827 80 A HN 0.381 nan 8.150 nan 0.000 0.443 81 S N -0.158 115.532 115.700 -0.016 0.000 2.351 81 S HA -0.151 4.318 4.470 -0.002 0.000 0.220 81 S C 2.091 176.684 174.600 -0.012 0.000 1.035 81 S CA 1.543 59.732 58.200 -0.019 0.000 1.031 81 S CB -0.242 62.943 63.200 -0.025 0.000 0.928 81 S HN 0.490 nan 8.310 nan 0.000 0.433 82 K N 0.964 121.356 120.400 -0.014 0.000 2.097 82 K HA -0.022 4.297 4.320 -0.002 0.000 0.206 82 K C 2.254 178.852 176.600 -0.004 0.000 1.049 82 K CA 1.282 57.555 56.287 -0.023 0.000 0.933 82 K CB -1.229 31.255 32.500 -0.028 0.000 0.717 82 K HN 0.377 nan 8.250 nan 0.000 0.442 83 T N 2.441 117.033 114.554 0.063 0.000 2.674 83 T HA -0.067 4.281 4.350 -0.002 0.000 0.265 83 T C 2.106 176.910 174.700 0.174 0.000 1.039 83 T CA 1.030 63.245 62.100 0.192 0.000 1.150 83 T CB -0.240 68.744 68.868 0.194 0.000 0.864 83 T HN 0.093 nan 8.240 nan 0.000 0.427 84 L N 0.744 122.020 121.223 0.087 0.000 2.046 84 L HA -0.115 4.223 4.340 -0.002 0.000 0.208 84 L C 2.836 179.733 176.870 0.046 0.000 1.077 84 L CA 1.552 56.432 54.840 0.067 0.000 0.747 84 L CB -0.559 41.510 42.059 0.016 0.000 0.896 84 L HN 0.378 nan 8.230 nan 0.000 0.432 85 E N 0.766 120.968 120.200 0.003 0.000 2.077 85 E HA -0.291 4.057 4.350 -0.002 0.000 0.193 85 E C 2.188 178.751 176.600 -0.062 0.000 0.989 85 E CA 1.468 57.855 56.400 -0.021 0.000 0.800 85 E CB 0.102 29.778 29.700 -0.039 0.000 0.746 85 E HN 0.321 nan 8.360 nan 0.000 0.452 86 K N -0.865 119.418 120.400 -0.195 0.000 2.314 86 K HA 0.006 4.325 4.320 -0.002 0.000 0.198 86 K C -0.414 175.768 176.600 -0.696 0.000 1.045 86 K CA 0.271 56.266 56.287 -0.487 0.000 0.988 86 K CB 0.270 32.288 32.500 -0.803 0.000 0.783 86 K HN -0.013 nan 8.250 nan 0.000 0.484 87 F N 1.924 121.856 119.950 -0.029 0.000 2.451 87 F HA 0.247 4.773 4.527 -0.001 0.000 0.367 87 F C 0.740 176.422 175.800 -0.195 0.000 1.100 87 F CA -1.160 56.714 58.000 -0.211 0.000 1.171 87 F CB 0.741 39.662 39.000 -0.132 0.000 1.405 87 F HN 0.018 nan 8.300 nan 0.000 0.482 88 H N 0.524 119.668 119.070 0.124 0.000 2.321 88 H HA -0.220 4.335 4.556 -0.002 0.000 0.295 88 H C 1.347 176.733 175.328 0.096 0.000 1.102 88 H CA 1.903 57.999 56.048 0.081 0.000 1.266 88 H CB -0.525 29.266 29.762 0.048 0.000 1.363 88 H HN 0.558 nan 8.280 nan 0.000 0.492 89 Q N 0.888 120.699 119.800 0.018 0.000 2.173 89 Q HA -0.058 4.281 4.340 -0.002 0.000 0.208 89 Q C 0.843 176.883 176.000 0.067 0.000 0.989 89 Q CA 0.715 56.547 55.803 0.049 0.000 0.872 89 Q CB -0.139 28.600 28.738 0.002 0.000 0.909 89 Q HN 0.450 nan 8.270 nan 0.000 0.420 90 I N 2.317 122.931 120.570 0.074 0.000 2.598 90 I HA -0.110 4.058 4.170 -0.002 0.000 0.284 90 I C 0.913 177.091 176.117 0.101 0.000 1.140 90 I CA -0.288 61.070 61.300 0.097 0.000 1.420 90 I CB 0.454 38.519 38.000 0.109 0.000 1.387 90 I HN 0.185 nan 8.210 nan 0.000 0.553 91 N N 5.063 123.838 118.700 0.124 0.000 2.368 91 N HA 0.150 4.888 4.740 -0.002 0.000 0.176 91 N C 0.261 175.776 175.510 0.008 0.000 1.021 91 N CA 0.452 53.553 53.050 0.086 0.000 0.888 91 N CB 0.359 38.919 38.487 0.122 0.000 0.995 91 N HN 0.725 nan 8.380 nan 0.000 0.437 92 A N -0.415 122.426 122.820 0.035 0.000 2.599 92 A HA 0.645 4.963 4.320 -0.002 0.000 0.290 92 A C -1.702 175.868 177.584 -0.023 0.000 1.101 92 A CA -0.540 51.366 52.037 -0.218 0.000 0.674 92 A CB 1.621 20.261 19.000 -0.600 0.000 1.277 92 A HN -0.092 nan 8.150 nan 0.000 0.419 93 V N 0.452 120.220 119.914 -0.244 0.000 2.777 93 V HA 0.747 4.866 4.120 -0.002 0.000 0.306 93 V C -0.888 175.222 176.094 0.027 0.000 1.112 93 V CA -0.540 61.800 62.300 0.067 0.000 0.917 93 V CB 1.801 33.661 31.823 0.063 0.000 1.018 93 V HN 1.105 nan 8.190 nan 0.000 0.426 94 R N 4.745 125.473 120.500 0.379 0.000 2.338 94 R HA 0.816 5.155 4.340 -0.002 0.000 0.317 94 R C -1.829 174.619 176.300 0.246 0.000 0.968 94 R CA -0.377 55.965 56.100 0.402 0.000 0.849 94 R CB 1.842 32.533 30.300 0.653 0.000 1.128 94 R HN 0.611 nan 8.270 nan 0.000 0.448 95 V N 5.170 125.182 119.914 0.163 0.000 2.487 95 V HA 0.369 4.487 4.120 -0.002 0.000 0.298 95 V C -0.619 175.532 176.094 0.095 0.000 1.028 95 V CA -0.846 61.520 62.300 0.110 0.000 0.860 95 V CB 1.826 33.691 31.823 0.069 0.000 0.991 95 V HN 0.740 nan 8.190 nan 0.000 0.427 96 K N 5.573 126.018 120.400 0.076 0.000 2.339 96 K HA 0.627 4.946 4.320 -0.002 0.000 0.264 96 K C -1.254 175.360 176.600 0.023 0.000 0.986 96 K CA -0.492 55.829 56.287 0.057 0.000 0.866 96 K CB 2.316 34.845 32.500 0.050 0.000 1.103 96 K HN 0.473 nan 8.250 nan 0.000 0.441 97 L N 2.237 123.483 121.223 0.038 0.000 2.341 97 L HA 0.479 4.818 4.340 -0.002 0.000 0.278 97 L C -0.911 175.999 176.870 0.067 0.000 1.005 97 L CA -0.242 54.624 54.840 0.044 0.000 0.818 97 L CB 1.867 43.949 42.059 0.038 0.000 1.259 97 L HN 0.698 nan 8.230 nan 0.000 0.418 98 S N 2.878 118.610 115.700 0.054 0.000 2.638 98 S HA 0.532 5.001 4.470 -0.002 0.000 0.274 98 S C -1.357 173.286 174.600 0.071 0.000 1.157 98 S CA -0.982 57.266 58.200 0.079 0.000 0.826 98 S CB 2.367 65.547 63.200 -0.034 0.000 1.139 98 S HN 0.428 nan 8.310 nan 0.000 0.474 99 K N 1.302 121.742 120.400 0.067 0.000 2.339 99 K HA 0.376 4.695 4.320 -0.002 0.000 0.264 99 K C -2.290 174.306 176.600 -0.006 0.000 0.986 99 K CA -2.150 54.091 56.287 -0.076 0.000 0.866 99 K CB 1.532 33.969 32.500 -0.104 0.000 1.103 99 K HN 0.198 nan 8.250 nan 0.000 0.441 100 P HA -0.082 nan 4.420 nan 0.000 0.222 100 P C -0.583 176.703 177.300 -0.022 0.000 1.153 100 P CA 0.875 63.985 63.100 0.017 0.000 0.798 100 P CB 0.349 32.035 31.700 -0.024 0.000 0.796 101 N N -0.081 118.566 118.700 -0.090 0.000 2.564 101 N HA 0.197 4.936 4.740 -0.002 0.000 0.248 101 N C -1.102 174.350 175.510 -0.096 0.000 0.986 101 N CA -0.334 52.664 53.050 -0.087 0.000 0.921 101 N CB 1.850 40.272 38.487 -0.107 0.000 1.136 101 N HN -0.194 nan 8.380 nan 0.000 0.509 102 V N 1.444 121.326 119.914 -0.053 0.000 2.383 102 V HA 0.386 4.504 4.120 -0.002 0.000 0.275 102 V C 0.820 176.894 176.094 -0.033 0.000 1.036 102 V CA -0.979 61.296 62.300 -0.041 0.000 0.889 102 V CB 0.981 32.794 31.823 -0.017 0.000 0.985 102 V HN 0.671 nan 8.190 nan 0.000 0.459 103 A N 5.364 128.165 122.820 -0.032 0.000 2.498 103 A HA 0.477 4.796 4.320 -0.002 0.000 0.239 103 A C 1.085 178.663 177.584 -0.010 0.000 1.068 103 A CA -0.009 52.016 52.037 -0.020 0.000 0.766 103 A CB -0.044 18.947 19.000 -0.014 0.000 1.003 103 A HN 1.062 nan 8.150 nan 0.000 0.497 104 L N 0.176 121.394 121.223 -0.007 0.000 4.549 104 L HA -0.205 4.134 4.340 -0.002 0.000 0.390 104 L C 0.666 177.533 176.870 -0.005 0.000 0.767 104 L CA 1.017 55.855 54.840 -0.003 0.000 2.397 104 L CB -2.303 39.757 42.059 0.001 0.000 1.175 104 L HN 0.773 nan 8.230 nan 0.000 0.633 105 I N 1.341 121.906 120.570 -0.008 0.000 2.587 105 I HA -0.095 4.074 4.170 -0.002 0.000 0.284 105 I C 1.542 177.653 176.117 -0.010 0.000 1.134 105 I CA 0.185 61.480 61.300 -0.009 0.000 1.410 105 I CB 0.608 38.600 38.000 -0.012 0.000 1.392 105 I HN 0.090 nan 8.210 nan 0.000 0.545 106 K N 3.565 123.961 120.400 -0.008 0.000 2.305 106 K HA 0.003 4.321 4.320 -0.002 0.000 0.199 106 K C 0.718 177.312 176.600 -0.009 0.000 1.047 106 K CA 0.249 56.532 56.287 -0.007 0.000 0.976 106 K CB -0.013 32.484 32.500 -0.006 0.000 0.765 106 K HN 0.713 nan 8.250 nan 0.000 0.474 107 S N -0.895 114.799 115.700 -0.011 0.000 2.713 107 S HA 0.374 4.842 4.470 -0.002 0.000 0.283 107 S C 0.116 174.707 174.600 -0.015 0.000 1.161 107 S CA -0.915 57.278 58.200 -0.013 0.000 0.999 107 S CB 1.465 64.656 63.200 -0.014 0.000 1.039 107 S HN -0.010 nan 8.310 nan 0.000 0.548 108 T N 2.763 117.308 114.554 -0.015 0.000 2.856 108 T HA 0.553 4.901 4.350 -0.002 0.000 0.292 108 T C 0.090 174.776 174.700 -0.023 0.000 0.980 108 T CA -0.415 61.676 62.100 -0.016 0.000 1.091 108 T CB 0.171 69.031 68.868 -0.013 0.000 0.936 108 T HN 0.688 nan 8.240 nan 0.000 0.503 109 I N -0.355 120.200 120.570 -0.025 0.000 3.352 109 I HA 0.582 4.751 4.170 -0.002 0.000 0.316 109 I C -0.451 175.648 176.117 -0.031 0.000 1.214 109 I CA -1.083 60.192 61.300 -0.042 0.000 0.934 109 I CB 1.511 39.478 38.000 -0.054 0.000 1.310 109 I HN 0.341 nan 8.210 nan 0.000 0.475 110 D N 0.431 120.792 120.400 -0.066 0.000 2.320 110 D HA 0.172 4.810 4.640 -0.002 0.000 0.228 110 D C -0.427 175.945 176.300 0.120 0.000 0.978 110 D CA 2.333 56.338 54.000 0.008 0.000 0.905 110 D CB 0.282 41.058 40.800 -0.040 0.000 1.051 110 D HN 0.664 nan 8.370 nan 0.000 0.471 111 Y N -2.104 118.186 120.300 -0.018 0.000 2.765 111 Y HA 0.465 5.008 4.550 -0.012 0.000 0.350 111 Y C -2.162 173.732 175.900 -0.010 0.000 1.196 111 Y CA -1.304 56.784 58.100 -0.020 0.000 1.119 111 Y CB 0.512 38.961 38.460 -0.017 0.000 1.368 111 Y HN -0.274 nan 8.280 nan 0.000 0.463 112 L N 2.120 123.446 121.223 0.172 0.000 2.365 112 L HA 0.987 5.326 4.340 -0.002 0.000 0.273 112 L C 0.133 177.142 176.870 0.231 0.000 1.000 112 L CA -0.551 54.352 54.840 0.105 0.000 0.819 112 L CB 1.897 43.982 42.059 0.044 0.000 1.284 112 L HN 1.148 nan 8.230 nan 0.000 0.418 113 G N 1.312 110.242 108.800 0.217 0.000 2.570 113 G HA2 0.608 4.567 3.960 -0.002 0.000 0.310 113 G HA3 0.608 4.567 3.960 -0.002 0.000 0.310 113 G C -1.433 173.550 174.900 0.138 0.000 1.266 113 G CA -0.204 45.012 45.100 0.193 0.000 0.825 113 G HN 0.525 nan 8.290 nan 0.000 0.483 114 V N -2.410 117.572 119.914 0.115 0.000 3.046 114 V HA 0.891 5.010 4.120 -0.002 0.000 0.316 114 V C -1.549 174.601 176.094 0.093 0.000 1.104 114 V CA -0.893 61.459 62.300 0.088 0.000 1.006 114 V CB 2.215 34.075 31.823 0.062 0.000 1.058 114 V HN 0.735 nan 8.190 nan 0.000 0.440 115 D N 2.035 122.487 120.400 0.087 0.000 2.479 115 D HA 0.510 5.148 4.640 -0.002 0.000 0.246 115 D C -0.762 175.598 176.300 0.100 0.000 1.336 115 D CA -0.239 53.821 54.000 0.099 0.000 0.967 115 D CB 1.393 42.256 40.800 0.104 0.000 1.275 115 D HN 0.950 nan 8.370 nan 0.000 0.577 116 I N -0.473 120.163 120.570 0.109 0.000 2.797 116 I HA 0.763 4.932 4.170 -0.002 0.000 0.307 116 I C -1.365 174.863 176.117 0.186 0.000 1.033 116 I CA -1.120 60.249 61.300 0.116 0.000 1.071 116 I CB 2.397 40.435 38.000 0.064 0.000 1.255 116 I HN 0.158 nan 8.210 nan 0.000 0.445 117 F N 4.094 124.033 119.950 -0.018 0.000 2.536 117 F HA 0.647 5.172 4.527 -0.003 0.000 0.322 117 F C -0.925 174.834 175.800 -0.068 0.000 1.144 117 F CA -0.404 57.559 58.000 -0.061 0.000 0.924 117 F CB 1.236 40.167 39.000 -0.115 0.000 1.181 117 F HN 0.454 nan 8.300 nan 0.000 0.438 118 R N 4.830 124.973 120.500 -0.595 0.000 2.744 118 R HA 0.553 4.892 4.340 -0.002 0.000 0.279 118 R C -1.232 174.758 176.300 -0.518 0.000 0.977 118 R CA -0.924 54.927 56.100 -0.415 0.000 0.906 118 R CB 2.474 32.657 30.300 -0.194 0.000 1.197 118 R HN 0.782 nan 8.270 nan 0.000 0.463 119 Q N 0.826 120.434 119.800 -0.320 0.000 2.544 119 Q HA 0.495 4.834 4.340 -0.002 0.000 0.291 119 Q C -0.692 175.239 176.000 -0.116 0.000 1.068 119 Q CA -1.042 54.622 55.803 -0.232 0.000 0.785 119 Q CB 2.538 31.148 28.738 -0.212 0.000 1.481 119 Q HN 0.190 nan 8.270 nan 0.000 0.430 120 R N 1.389 121.847 120.500 -0.070 0.000 2.248 120 R HA 0.252 4.591 4.340 -0.002 0.000 0.337 120 R C -0.548 175.734 176.300 -0.030 0.000 1.085 120 R CA 0.107 56.185 56.100 -0.038 0.000 0.934 120 R CB -0.053 30.239 30.300 -0.014 0.000 1.034 120 R HN 0.504 nan 8.270 nan 0.000 0.465 121 N N 0.137 118.818 118.700 -0.030 0.000 2.538 121 N HA 0.263 5.001 4.740 -0.002 0.000 0.292 121 N C -0.075 175.426 175.510 -0.015 0.000 1.262 121 N CA -0.717 52.320 53.050 -0.021 0.000 0.976 121 N CB 0.912 39.385 38.487 -0.022 0.000 1.161 121 N HN 0.254 nan 8.380 nan 0.000 0.598 122 T N 0.000 114.547 114.554 -0.011 0.000 3.816 122 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 122 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 122 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 122 T HN 0.000 nan 8.240 nan 0.000 0.658