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 1nb2_1_A DATA FIRST_RESID 2 DATA SEQUENCE KERTFLMVKP DGVQRNLVGE VVKRFESKGL KLAGAKLMVI SKDGAAAHYA DATA SEQUENCE ELGGGPFFGG LVGGATSGPV FAMVWEGLNA AATARQILGA TNPSDAAPGT DATA SEQUENCE IRGDFGVSAG RNAIHGSDSA GSAAKEIGAF FGGGEAASGT PAAAADIYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.570 176.600 -0.050 0.000 0.988 2 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 2 K CB 0.000 nan 32.500 nan 0.000 1.064 3 E N 1.563 121.732 120.200 -0.051 0.000 2.502 3 E HA 0.109 4.459 4.350 0.000 0.000 0.261 3 E C -0.446 176.149 176.600 -0.009 0.000 0.974 3 E CA 0.234 56.618 56.400 -0.026 0.000 0.936 3 E CB 0.332 30.019 29.700 -0.022 0.000 0.926 3 E HN 0.349 nan 8.360 nan 0.000 0.459 4 R N 1.570 122.064 120.500 -0.009 0.000 2.758 4 R HA 0.491 4.831 4.340 0.000 0.000 0.265 4 R C -0.488 175.819 176.300 0.012 0.000 1.016 4 R CA -0.611 55.485 56.100 -0.008 0.000 1.040 4 R CB 1.995 32.269 30.300 -0.043 0.000 1.152 4 R HN 0.492 nan 8.270 nan 0.000 0.503 5 T N 0.618 115.185 114.554 0.021 0.000 3.041 5 T HA 0.367 4.717 4.350 0.000 0.000 0.321 5 T C -1.761 172.969 174.700 0.049 0.000 1.184 5 T CA -0.661 61.464 62.100 0.041 0.000 1.050 5 T CB 0.762 69.640 68.868 0.018 0.000 1.159 5 T HN 0.380 nan 8.240 nan 0.000 0.469 6 F N 6.971 126.892 119.950 -0.048 0.000 2.404 6 F HA 0.746 5.273 4.527 0.000 0.000 0.345 6 F C -0.987 174.795 175.800 -0.031 0.000 1.110 6 F CA -0.829 57.133 58.000 -0.064 0.000 1.130 6 F CB 0.789 39.751 39.000 -0.063 0.000 1.129 6 F HN 0.662 nan 8.300 nan 0.000 0.500 7 L N 7.048 127.719 121.223 -0.920 0.000 2.614 7 L HA 0.566 4.906 4.340 0.000 0.000 0.264 7 L C -1.333 175.131 176.870 -0.676 0.000 0.940 7 L CA -0.971 53.496 54.840 -0.622 0.000 0.903 7 L CB 1.712 43.548 42.059 -0.371 0.000 1.306 7 L HN 0.790 nan 8.230 nan 0.000 0.410 8 M N 2.129 121.428 119.600 -0.501 0.000 2.761 8 M HA 0.891 5.371 4.480 0.000 0.000 0.305 8 M C -1.412 174.897 176.300 0.015 0.000 1.235 8 M CA -1.038 54.111 55.300 -0.251 0.000 0.850 8 M CB 2.425 34.861 32.600 -0.273 0.000 1.744 8 M HN 0.320 nan 8.290 nan 0.000 0.480 9 V N 2.526 122.512 119.914 0.120 0.000 2.333 9 V HA 0.315 4.435 4.120 0.000 0.000 0.274 9 V C 0.057 176.228 176.094 0.129 0.000 1.028 9 V CA -0.695 61.691 62.300 0.144 0.000 0.851 9 V CB 0.731 32.656 31.823 0.169 0.000 1.000 9 V HN 0.807 nan 8.190 nan 0.000 0.456 10 K N 5.655 126.132 120.400 0.128 0.000 2.440 10 K HA 0.075 4.395 4.320 0.000 0.000 0.270 10 K C -1.488 175.171 176.600 0.098 0.000 0.980 10 K CA -0.870 55.493 56.287 0.126 0.000 0.953 10 K CB 0.225 32.812 32.500 0.146 0.000 0.925 10 K HN 0.296 nan 8.250 nan 0.000 0.497 11 P HA -0.334 nan 4.420 nan 0.000 0.220 11 P C 0.640 177.969 177.300 0.049 0.000 1.155 11 P CA 1.886 65.023 63.100 0.062 0.000 0.880 11 P CB 0.020 31.748 31.700 0.047 0.000 0.790 12 D N -1.112 119.319 120.400 0.052 0.000 2.103 12 D HA -0.166 4.474 4.640 0.000 0.000 0.190 12 D C 2.276 178.595 176.300 0.032 0.000 0.997 12 D CA 2.142 56.167 54.000 0.042 0.000 0.833 12 D CB -1.649 39.183 40.800 0.053 0.000 0.961 12 D HN 0.198 nan 8.370 nan 0.000 0.447 13 G N 0.668 109.491 108.800 0.038 0.000 2.440 13 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 13 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 13 G C 2.013 176.904 174.900 -0.015 0.000 1.154 13 G CA 1.729 46.834 45.100 0.008 0.000 0.767 13 G HN 0.332 nan 8.290 nan 0.000 0.552 14 V N 0.501 120.422 119.914 0.012 0.000 2.332 14 V HA -0.218 3.902 4.120 0.000 0.000 0.248 14 V C 2.926 179.013 176.094 -0.012 0.000 1.055 14 V CA 1.930 64.231 62.300 0.002 0.000 1.038 14 V CB -0.500 31.346 31.823 0.038 0.000 0.651 14 V HN 0.310 nan 8.190 nan 0.000 0.450 15 Q N 0.220 120.020 119.800 0.000 0.000 2.172 15 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 15 Q C 2.137 178.129 176.000 -0.014 0.000 0.964 15 Q CA 1.055 56.856 55.803 -0.003 0.000 0.855 15 Q CB -0.241 28.502 28.738 0.007 0.000 0.918 15 Q HN 0.635 nan 8.270 nan 0.000 0.444 16 R N 0.936 121.424 120.500 -0.020 0.000 2.363 16 R HA 0.061 4.401 4.340 0.000 0.000 0.236 16 R C -0.158 176.101 176.300 -0.070 0.000 0.966 16 R CA 0.028 56.108 56.100 -0.032 0.000 1.100 16 R CB -0.192 30.095 30.300 -0.022 0.000 1.125 16 R HN 0.259 nan 8.270 nan 0.000 0.514 17 N N -0.144 118.513 118.700 -0.070 0.000 2.713 17 N HA -0.188 4.552 4.740 0.000 0.000 0.251 17 N C -0.038 175.384 175.510 -0.147 0.000 1.117 17 N CA 0.757 53.752 53.050 -0.092 0.000 0.770 17 N CB -1.187 37.256 38.487 -0.073 0.000 1.137 17 N HN 0.303 nan 8.380 nan 0.000 0.566 18 L N -0.663 120.451 121.223 -0.182 0.000 2.627 18 L HA 0.134 4.474 4.340 0.000 0.000 0.232 18 L C 1.650 178.395 176.870 -0.208 0.000 1.150 18 L CA -0.172 54.496 54.840 -0.287 0.000 0.917 18 L CB -0.031 41.790 42.059 -0.397 0.000 1.104 18 L HN 0.096 nan 8.230 nan 0.000 0.445 19 V N 0.879 120.693 119.914 -0.167 0.000 2.220 19 V HA -0.255 3.865 4.120 0.000 0.000 0.246 19 V C 2.669 178.651 176.094 -0.186 0.000 1.049 19 V CA 2.362 64.545 62.300 -0.194 0.000 1.003 19 V CB -1.140 30.521 31.823 -0.269 0.000 0.634 19 V HN 0.606 nan 8.190 nan 0.000 0.444 20 G N -0.247 108.451 108.800 -0.170 0.000 2.553 20 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 20 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 20 G C 1.370 176.227 174.900 -0.072 0.000 1.195 20 G CA 1.408 46.439 45.100 -0.115 0.000 0.779 20 G HN 0.570 nan 8.290 nan 0.000 0.577 21 E N 0.100 120.233 120.200 -0.111 0.000 2.049 21 E HA -0.111 4.239 4.350 0.000 0.000 0.198 21 E C 2.704 179.265 176.600 -0.066 0.000 1.007 21 E CA 1.106 57.447 56.400 -0.098 0.000 0.809 21 E CB -0.857 28.734 29.700 -0.183 0.000 0.749 21 E HN 0.240 nan 8.360 nan 0.000 0.450 22 V N 0.544 120.422 119.914 -0.060 0.000 2.469 22 V HA -0.243 3.877 4.120 0.000 0.000 0.251 22 V C 2.128 178.361 176.094 0.231 0.000 1.064 22 V CA 1.381 63.720 62.300 0.065 0.000 1.066 22 V CB -0.453 31.440 31.823 0.118 0.000 0.667 22 V HN 0.123 nan 8.190 nan 0.000 0.461 23 V N 0.032 120.068 119.914 0.204 0.000 2.239 23 V HA -0.244 3.876 4.120 0.000 0.000 0.242 23 V C 2.426 178.708 176.094 0.313 0.000 1.038 23 V CA 2.227 64.770 62.300 0.405 0.000 1.002 23 V CB -0.753 31.244 31.823 0.289 0.000 0.641 23 V HN 0.562 nan 8.190 nan 0.000 0.449 24 K N 0.221 120.705 120.400 0.140 0.000 2.107 24 K HA -0.299 4.021 4.320 0.000 0.000 0.211 24 K C 2.325 178.893 176.600 -0.052 0.000 1.049 24 K CA 1.774 58.099 56.287 0.065 0.000 0.927 24 K CB -0.215 32.294 32.500 0.015 0.000 0.714 24 K HN 0.261 nan 8.250 nan 0.000 0.452 25 R N -0.064 120.307 120.500 -0.215 0.000 2.119 25 R HA -0.172 4.168 4.340 0.000 0.000 0.246 25 R C 2.293 178.259 176.300 -0.556 0.000 1.146 25 R CA 1.773 57.596 56.100 -0.463 0.000 0.962 25 R CB -0.887 28.947 30.300 -0.777 0.000 0.863 25 R HN 0.355 nan 8.270 nan 0.000 0.442 26 F N 1.038 120.812 119.950 -0.294 0.000 2.416 26 F HA 0.058 4.585 4.527 -0.000 0.000 0.296 26 F C 2.330 178.010 175.800 -0.201 0.000 1.099 26 F CA 0.401 58.118 58.000 -0.472 0.000 1.427 26 F CB -0.296 37.950 39.000 -1.258 0.000 1.079 26 F HN 0.017 nan 8.300 nan 0.000 0.536 27 E N 0.358 120.638 120.200 0.133 0.000 2.028 27 E HA -0.171 4.179 4.350 0.000 0.000 0.191 27 E C 2.149 178.814 176.600 0.108 0.000 0.988 27 E CA 1.723 58.269 56.400 0.243 0.000 0.799 27 E CB -0.444 29.400 29.700 0.240 0.000 0.755 27 E HN 0.378 nan 8.360 nan 0.000 0.447 28 S N 0.614 116.333 115.700 0.031 0.000 2.660 28 S HA -0.022 4.448 4.470 0.000 0.000 0.228 28 S C 1.561 176.143 174.600 -0.029 0.000 0.966 28 S CA 0.745 58.942 58.200 -0.004 0.000 0.940 28 S CB 0.175 63.359 63.200 -0.027 0.000 0.773 28 S HN -0.014 nan 8.310 nan 0.000 0.535 29 K N 0.789 121.175 120.400 -0.024 0.000 2.287 29 K HA 0.427 4.747 4.320 0.000 0.000 0.199 29 K C 1.429 178.032 176.600 0.004 0.000 1.061 29 K CA 1.150 57.418 56.287 -0.031 0.000 0.976 29 K CB -0.090 32.380 32.500 -0.049 0.000 0.898 29 K HN 0.448 nan 8.250 nan 0.000 0.492 30 G N -0.137 108.697 108.800 0.057 0.000 2.551 30 G HA2 -0.113 3.847 3.960 0.000 0.000 0.186 30 G HA3 -0.113 3.847 3.960 0.000 0.000 0.186 30 G C -0.343 174.675 174.900 0.196 0.000 1.002 30 G CA -0.045 45.096 45.100 0.068 0.000 0.723 30 G HN 0.097 nan 8.290 nan 0.000 0.481 31 L N 1.207 122.573 121.223 0.239 0.000 2.525 31 L HA 0.352 4.692 4.340 0.000 0.000 0.278 31 L C 0.680 177.922 176.870 0.619 0.000 1.218 31 L CA 0.326 55.391 54.840 0.376 0.000 0.878 31 L CB 0.620 42.815 42.059 0.227 0.000 1.127 31 L HN 0.189 nan 8.230 nan 0.000 0.492 32 K N 3.213 123.915 120.400 0.503 0.000 2.235 32 K HA 0.323 4.643 4.320 0.000 0.000 0.266 32 K C -0.620 175.929 176.600 -0.085 0.000 0.980 32 K CA -0.820 55.624 56.287 0.261 0.000 0.849 32 K CB 1.354 33.933 32.500 0.132 0.000 1.098 32 K HN 0.445 nan 8.250 nan 0.000 0.445 33 L N 4.696 125.600 121.223 -0.531 0.000 2.536 33 L HA 0.215 4.555 4.340 0.000 0.000 0.282 33 L C -0.563 175.995 176.870 -0.521 0.000 1.174 33 L CA 0.436 54.646 54.840 -1.050 0.000 0.989 33 L CB 0.045 41.512 42.059 -0.986 0.000 1.311 33 L HN 0.708 nan 8.230 nan 0.000 0.455 34 A N 4.783 127.320 122.820 -0.471 0.000 2.774 34 A HA 0.645 4.965 4.320 0.000 0.000 0.326 34 A C 0.700 178.083 177.584 -0.334 0.000 1.478 34 A CA 0.193 52.053 52.037 -0.295 0.000 1.099 34 A CB -0.714 18.152 19.000 -0.224 0.000 1.148 34 A HN 1.286 nan 8.150 nan 0.000 0.519 35 G N 0.358 109.030 108.800 -0.214 0.000 2.767 35 G HA2 0.534 4.494 3.960 0.000 0.000 0.686 35 G HA3 0.534 4.494 3.960 0.000 0.000 0.686 35 G C -0.316 174.610 174.900 0.043 0.000 1.213 35 G CA -0.417 44.664 45.100 -0.030 0.000 0.803 35 G HN 2.636 nan 8.290 nan 0.000 0.603 36 A N 2.554 125.441 122.820 0.112 0.000 2.572 36 A HA 0.867 5.187 4.320 0.000 0.000 0.303 36 A C -0.370 177.024 177.584 -0.317 0.000 1.059 36 A CA 0.395 52.324 52.037 -0.179 0.000 0.788 36 A CB 1.441 20.203 19.000 -0.397 0.000 1.282 36 A HN 1.956 nan 8.150 nan 0.000 0.397 37 K N 1.381 121.467 120.400 -0.523 0.000 2.308 37 K HA 0.580 4.900 4.320 0.000 0.000 0.268 37 K C -1.081 175.396 176.600 -0.206 0.000 0.992 37 K CA -0.679 55.443 56.287 -0.276 0.000 0.836 37 K CB 0.789 33.174 32.500 -0.192 0.000 1.507 37 K HN 0.592 nan 8.250 nan 0.000 0.394 38 L N 1.288 122.496 121.223 -0.024 0.000 3.034 38 L HA 0.275 4.615 4.340 0.000 0.000 0.245 38 L C -0.253 176.620 176.870 0.005 0.000 1.295 38 L CA -0.643 54.227 54.840 0.051 0.000 1.068 38 L CB 0.172 42.298 42.059 0.110 0.000 1.426 38 L HN 0.473 nan 8.230 nan 0.000 0.531 39 M N 1.095 120.665 119.600 -0.051 0.000 2.429 39 M HA 0.106 4.586 4.480 0.000 0.000 0.334 39 M C 0.153 176.465 176.300 0.021 0.000 1.560 39 M CA 0.036 55.315 55.300 -0.035 0.000 1.291 39 M CB 0.232 32.779 32.600 -0.089 0.000 1.754 39 M HN -0.148 nan 8.290 nan 0.000 0.456 40 V N 5.802 125.728 119.914 0.020 0.000 3.367 40 V HA -0.127 3.993 4.120 0.000 0.000 0.304 40 V C 1.831 177.944 176.094 0.030 0.000 1.131 40 V CA 0.042 62.362 62.300 0.033 0.000 1.233 40 V CB 0.106 31.938 31.823 0.015 0.000 1.021 40 V HN 0.705 nan 8.190 nan 0.000 0.497 41 I N 1.541 122.138 120.570 0.044 0.000 2.500 41 I HA -0.075 4.095 4.170 0.000 0.000 0.252 41 I C 1.699 177.805 176.117 -0.018 0.000 1.142 41 I CA 1.574 62.892 61.300 0.031 0.000 1.451 41 I CB -1.462 36.582 38.000 0.073 0.000 1.093 41 I HN 1.077 nan 8.210 nan 0.000 0.430 42 S N 1.125 116.814 115.700 -0.017 0.000 3.614 42 S HA -0.325 4.145 4.470 0.000 0.000 0.360 42 S C 0.696 175.278 174.600 -0.031 0.000 1.023 42 S CA 1.223 59.407 58.200 -0.027 0.000 1.114 42 S CB -2.100 61.081 63.200 -0.032 0.000 0.907 42 S HN 0.648 nan 8.310 nan 0.000 0.470 43 K N -0.600 119.778 120.400 -0.036 0.000 11.046 43 K HA -0.344 3.976 4.320 0.000 0.000 0.528 43 K C 0.966 177.555 176.600 -0.020 0.000 0.384 43 K CA 2.198 58.461 56.287 -0.039 0.000 1.939 43 K CB -2.139 30.344 32.500 -0.028 0.000 0.775 43 K HN 0.501 nan 8.250 nan 0.000 1.232 44 D N -0.103 120.286 120.400 -0.017 0.000 2.133 44 D HA -0.148 4.492 4.640 0.000 0.000 0.192 44 D C 1.949 178.230 176.300 -0.031 0.000 1.001 44 D CA 2.003 55.994 54.000 -0.014 0.000 0.844 44 D CB -0.552 40.232 40.800 -0.027 0.000 0.944 44 D HN 0.621 nan 8.370 nan 0.000 0.447 45 G N 0.697 109.453 108.800 -0.073 0.000 2.448 45 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 45 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 45 G C 1.633 176.491 174.900 -0.071 0.000 1.127 45 G CA 1.212 46.220 45.100 -0.153 0.000 0.766 45 G HN 0.411 nan 8.290 nan 0.000 0.552 46 A N 1.505 124.345 122.820 0.032 0.000 1.821 46 A HA 0.335 4.655 4.320 0.000 0.000 0.215 46 A C 2.884 180.614 177.584 0.242 0.000 1.214 46 A CA 2.373 54.510 52.037 0.166 0.000 0.608 46 A CB -1.302 17.680 19.000 -0.030 0.000 0.862 46 A HN 1.004 nan 8.150 nan 0.000 0.448 47 A N -0.345 122.563 122.820 0.148 0.000 1.969 47 A HA -0.139 4.181 4.320 0.000 0.000 0.223 47 A C 2.465 180.214 177.584 0.274 0.000 1.218 47 A CA 3.250 55.471 52.037 0.307 0.000 0.667 47 A CB -1.237 17.933 19.000 0.283 0.000 0.826 47 A HN 1.317 nan 8.150 nan 0.000 0.472 48 A N -1.716 121.202 122.820 0.163 0.000 1.854 48 A HA -0.060 4.260 4.320 0.000 0.000 0.214 48 A C 2.038 179.709 177.584 0.146 0.000 1.192 48 A CA 1.954 54.056 52.037 0.109 0.000 0.611 48 A CB -0.926 18.088 19.000 0.024 0.000 0.832 48 A HN 0.756 nan 8.150 nan 0.000 0.442 49 H N -1.388 117.710 119.070 0.047 0.000 2.352 49 H HA -0.172 4.384 4.556 0.000 0.000 0.299 49 H C 1.108 176.452 175.328 0.028 0.000 1.097 49 H CA 2.057 58.122 56.048 0.028 0.000 1.311 49 H CB -0.388 29.401 29.762 0.046 0.000 1.377 49 H HN 0.587 nan 8.280 nan 0.000 0.504 50 Y N -0.379 119.907 120.300 -0.023 0.000 2.470 50 Y HA 0.305 4.855 4.550 -0.000 0.000 0.284 50 Y C 2.282 178.248 175.900 0.110 0.000 1.188 50 Y CA 0.099 58.170 58.100 -0.048 0.000 1.269 50 Y CB -0.080 38.339 38.460 -0.069 0.000 1.094 50 Y HN 0.347 nan 8.280 nan 0.000 0.518 51 A N -0.102 122.856 122.820 0.230 0.000 1.954 51 A HA -0.217 4.103 4.320 0.000 0.000 0.222 51 A C 1.188 178.848 177.584 0.126 0.000 1.199 51 A CA 1.311 53.446 52.037 0.163 0.000 0.657 51 A CB -0.414 nan 19.000 nan 0.000 0.823 51 A HN 0.236 nan 8.150 nan 0.000 0.463 52 E N -0.915 119.354 120.200 0.116 0.000 2.480 52 E HA 0.211 4.561 4.350 0.000 0.000 0.258 52 E C 0.111 176.837 176.600 0.209 0.000 0.984 52 E CA 0.110 56.583 56.400 0.122 0.000 0.930 52 E CB 0.173 29.931 29.700 0.097 0.000 0.936 52 E HN 0.480 nan 8.360 nan 0.000 0.466 53 L N 2.256 123.588 121.223 0.182 0.000 3.632 53 L HA -0.246 4.094 4.340 0.000 0.000 0.510 53 L C 1.138 178.198 176.870 0.318 0.000 1.299 53 L CA 0.679 55.670 54.840 0.252 0.000 0.829 53 L CB -0.639 41.640 42.059 0.366 0.000 1.559 53 L HN 0.786 nan 8.230 nan 0.000 0.857 54 G N -0.693 108.141 108.800 0.056 0.000 2.511 54 G HA2 0.071 4.031 3.960 0.000 0.000 0.217 54 G HA3 0.071 4.031 3.960 0.000 0.000 0.217 54 G C 1.236 176.007 174.900 -0.214 0.000 1.133 54 G CA 0.488 45.413 45.100 -0.292 0.000 0.792 54 G HN 0.702 nan 8.290 nan 0.000 0.539 55 G N 0.319 109.093 108.800 -0.042 0.000 2.744 55 G HA2 0.336 4.296 3.960 0.000 0.000 0.211 55 G HA3 0.336 4.296 3.960 0.000 0.000 0.211 55 G C 0.859 175.790 174.900 0.051 0.000 1.143 55 G CA 0.440 45.529 45.100 -0.019 0.000 0.788 55 G HN 0.569 nan 8.290 nan 0.000 0.534 56 G N 0.886 109.778 108.800 0.154 0.000 2.370 56 G HA2 0.444 4.404 3.960 0.000 0.000 0.272 56 G HA3 0.444 4.404 3.960 0.000 0.000 0.272 56 G C -0.558 174.512 174.900 0.284 0.000 1.208 56 G CA -0.804 44.341 45.100 0.075 0.000 0.856 56 G HN -0.031 nan 8.290 nan 0.000 0.500 57 P HA -0.222 nan 4.420 nan 0.000 0.217 57 P C 1.734 179.250 177.300 0.360 0.000 1.148 57 P CA 1.267 64.485 63.100 0.197 0.000 0.834 57 P CB -0.045 31.706 31.700 0.084 0.000 0.783 58 F N -0.376 119.638 119.950 0.106 0.000 2.161 58 F HA -0.140 4.387 4.527 0.000 0.000 0.300 58 F C 2.116 177.976 175.800 0.100 0.000 1.089 58 F CA -0.004 58.052 58.000 0.094 0.000 1.282 58 F CB -2.531 36.524 39.000 0.092 0.000 1.010 58 F HN -0.171 nan 8.300 nan 0.000 0.485 59 F N 2.127 122.206 119.950 0.216 0.000 2.147 59 F HA 0.025 4.552 4.527 0.000 0.000 0.301 59 F C 1.823 177.590 175.800 -0.056 0.000 1.084 59 F CA 1.198 59.134 58.000 -0.108 0.000 1.268 59 F CB -0.667 38.347 39.000 0.024 0.000 1.009 59 F HN 0.074 nan 8.300 nan 0.000 0.486 60 G N -0.724 108.222 108.800 0.243 0.000 2.621 60 G HA2 0.422 4.382 3.960 0.000 0.000 0.306 60 G HA3 0.422 4.382 3.960 0.000 0.000 0.306 60 G C 0.734 175.661 174.900 0.044 0.000 0.893 60 G CA 0.097 45.271 45.100 0.123 0.000 1.486 60 G HN 0.891 nan 8.290 nan 0.000 0.477 61 G N 1.381 110.147 108.800 -0.056 0.000 2.296 61 G HA2 -0.223 3.737 3.960 0.000 0.000 0.188 61 G HA3 -0.223 3.737 3.960 0.000 0.000 0.188 61 G C 0.921 175.749 174.900 -0.121 0.000 1.000 61 G CA 0.413 45.480 45.100 -0.054 0.000 0.672 61 G HN 0.783 nan 8.290 nan 0.000 0.483 62 L N 0.875 121.955 121.223 -0.239 0.000 2.269 62 L HA 0.485 4.825 4.340 0.000 0.000 0.200 62 L C 2.597 179.109 176.870 -0.598 0.000 1.069 62 L CA 1.799 56.413 54.840 -0.377 0.000 0.804 62 L CB 0.064 41.818 42.059 -0.508 0.000 0.987 62 L HN 0.109 nan 8.230 nan 0.000 0.468 63 V N 0.080 119.536 119.914 -0.763 0.000 3.041 63 V HA -0.004 4.116 4.120 0.000 0.000 0.260 63 V C 2.390 178.227 176.094 -0.428 0.000 1.105 63 V CA 1.285 63.108 62.300 -0.796 0.000 1.125 63 V CB -0.950 30.239 31.823 -1.057 0.000 0.730 63 V HN 0.581 nan 8.190 nan 0.000 0.479 64 G N 0.415 109.029 108.800 -0.310 0.000 2.403 64 G HA2 -0.062 3.898 3.960 0.000 0.000 0.216 64 G HA3 -0.062 3.898 3.960 0.000 0.000 0.216 64 G C 1.564 176.380 174.900 -0.140 0.000 1.154 64 G CA 0.823 45.818 45.100 -0.175 0.000 0.784 64 G HN 0.534 nan 8.290 nan 0.000 0.538 65 G N 1.298 110.006 108.800 -0.155 0.000 2.484 65 G HA2 0.043 4.003 3.960 0.000 0.000 0.215 65 G HA3 0.043 4.003 3.960 0.000 0.000 0.215 65 G C 2.107 176.967 174.900 -0.068 0.000 1.219 65 G CA 1.661 46.706 45.100 -0.092 0.000 0.791 65 G HN 0.609 nan 8.290 nan 0.000 0.550 66 A N 0.636 123.400 122.820 -0.093 0.000 1.986 66 A HA -0.103 4.217 4.320 0.000 0.000 0.220 66 A C 2.543 180.125 177.584 -0.003 0.000 1.171 66 A CA 2.902 54.937 52.037 -0.005 0.000 0.640 66 A CB -1.132 17.896 19.000 0.047 0.000 0.811 66 A HN 0.615 nan 8.150 nan 0.000 0.451 67 T N -1.597 112.924 114.554 -0.056 0.000 3.085 67 T HA -0.011 4.339 4.350 0.000 0.000 0.263 67 T C 1.759 176.445 174.700 -0.023 0.000 1.127 67 T CA 1.172 63.248 62.100 -0.040 0.000 1.103 67 T CB -0.551 68.274 68.868 -0.073 0.000 0.921 67 T HN 0.659 nan 8.240 nan 0.000 0.510 68 S N 2.174 117.862 115.700 -0.020 0.000 2.407 68 S HA 0.309 4.779 4.470 0.000 0.000 0.192 68 S C 1.548 176.150 174.600 0.004 0.000 1.169 68 S CA 0.156 58.350 58.200 -0.010 0.000 1.496 68 S CB -1.390 61.804 63.200 -0.009 0.000 0.918 68 S HN 0.675 nan 8.310 nan 0.000 0.388 69 G N 2.563 111.371 108.800 0.013 0.000 2.651 69 G HA2 0.500 4.460 3.960 0.000 0.000 0.260 69 G HA3 0.500 4.460 3.960 0.000 0.000 0.260 69 G C -2.266 172.654 174.900 0.034 0.000 1.216 69 G CA -1.254 43.859 45.100 0.021 0.000 0.913 69 G HN 0.498 nan 8.290 nan 0.000 0.535 70 P HA 0.197 nan 4.420 nan 0.000 0.281 70 P C -0.694 176.655 177.300 0.083 0.000 1.274 70 P CA -0.172 62.962 63.100 0.058 0.000 0.794 70 P CB 0.652 32.388 31.700 0.060 0.000 1.201 71 V N -0.308 119.668 119.914 0.104 0.000 2.671 71 V HA 0.142 4.262 4.120 0.000 0.000 0.292 71 V C -0.741 175.443 176.094 0.151 0.000 1.115 71 V CA -0.381 61.996 62.300 0.129 0.000 0.918 71 V CB 1.246 33.146 31.823 0.128 0.000 1.036 71 V HN 0.400 nan 8.190 nan 0.000 0.445 72 F N 5.659 125.624 119.950 0.025 0.000 2.439 72 F HA 0.684 5.211 4.527 0.000 0.000 0.356 72 F C 0.746 176.551 175.800 0.007 0.000 1.161 72 F CA -0.234 57.778 58.000 0.020 0.000 1.151 72 F CB 0.343 39.361 39.000 0.031 0.000 1.222 72 F HN 0.616 nan 8.300 nan 0.000 0.558 73 A N 7.609 130.240 122.820 -0.316 0.000 2.316 73 A HA 0.806 5.126 4.320 0.000 0.000 0.284 73 A C -0.514 176.896 177.584 -0.290 0.000 1.115 73 A CA -0.458 51.430 52.037 -0.249 0.000 0.812 73 A CB 0.611 19.626 19.000 0.025 0.000 1.064 73 A HN 0.856 nan 8.150 nan 0.000 0.489 74 M N 0.602 120.088 119.600 -0.190 0.000 2.683 74 M HA 0.521 5.001 4.480 0.000 0.000 0.274 74 M C -1.548 174.541 176.300 -0.352 0.000 1.272 74 M CA -0.652 54.563 55.300 -0.142 0.000 0.833 74 M CB 2.502 35.054 32.600 -0.079 0.000 1.708 74 M HN 0.267 nan 8.290 nan 0.000 0.463 75 V N 0.714 120.290 119.914 -0.564 0.000 2.569 75 V HA 0.489 4.609 4.120 0.000 0.000 0.301 75 V C -1.881 173.946 176.094 -0.445 0.000 1.044 75 V CA -0.470 61.536 62.300 -0.489 0.000 0.874 75 V CB 1.631 33.011 31.823 -0.740 0.000 1.002 75 V HN 0.800 nan 8.190 nan 0.000 0.424 76 W N 2.166 123.329 121.300 -0.228 0.000 2.606 76 W HA 0.689 5.349 4.660 -0.000 0.000 0.332 76 W C 0.369 176.831 176.519 -0.096 0.000 1.052 76 W CA -0.401 56.852 57.345 -0.153 0.000 1.223 76 W CB 1.400 30.748 29.460 -0.185 0.000 1.383 76 W HN 0.466 nan 8.180 nan 0.000 0.524 77 E N 0.755 121.065 120.200 0.182 0.000 2.284 77 E HA 0.731 5.081 4.350 0.000 0.000 0.255 77 E C 0.030 176.717 176.600 0.145 0.000 1.052 77 E CA -0.574 55.889 56.400 0.106 0.000 0.904 77 E CB 1.656 31.386 29.700 0.049 0.000 1.217 77 E HN 0.645 nan 8.360 nan 0.000 0.438 78 G N -0.147 108.689 108.800 0.061 0.000 2.515 78 G HA2 -0.118 3.842 3.960 0.000 0.000 0.686 78 G HA3 -0.118 3.842 3.960 0.000 0.000 0.686 78 G C -0.908 173.939 174.900 -0.088 0.000 1.274 78 G CA -1.007 44.103 45.100 0.016 0.000 0.874 78 G HN 0.326 nan 8.290 nan 0.000 0.631 79 L N 1.088 122.149 121.223 -0.270 0.000 2.426 79 L HA 0.270 4.610 4.340 0.000 0.000 0.271 79 L C 1.245 178.110 176.870 -0.009 0.000 1.169 79 L CA -0.180 54.560 54.840 -0.166 0.000 0.836 79 L CB 0.311 42.224 42.059 -0.243 0.000 1.112 79 L HN 0.810 nan 8.230 nan 0.000 0.465 80 N N 0.811 119.509 118.700 -0.004 0.000 2.681 80 N HA -0.280 4.460 4.740 0.000 0.000 0.250 80 N C 1.148 176.681 175.510 0.039 0.000 1.133 80 N CA 0.916 53.979 53.050 0.022 0.000 0.732 80 N CB -0.721 37.789 38.487 0.037 0.000 1.107 80 N HN 0.897 nan 8.380 nan 0.000 0.559 81 A N 0.679 123.523 122.820 0.040 0.000 1.859 81 A HA -0.026 4.294 4.320 0.000 0.000 0.217 81 A C 2.438 180.036 177.584 0.024 0.000 1.198 81 A CA 2.749 54.818 52.037 0.054 0.000 0.629 81 A CB -0.823 18.218 19.000 0.069 0.000 0.830 81 A HN 0.587 nan 8.150 nan 0.000 0.446 82 A N -0.549 122.280 122.820 0.014 0.000 1.898 82 A HA 0.199 4.519 4.320 0.000 0.000 0.216 82 A C 2.530 180.116 177.584 0.003 0.000 1.181 82 A CA 2.161 54.198 52.037 0.001 0.000 0.620 82 A CB -1.085 17.920 19.000 0.009 0.000 0.819 82 A HN 1.129 nan 8.150 nan 0.000 0.442 83 A N -0.058 122.768 122.820 0.011 0.000 1.851 83 A HA -0.164 4.156 4.320 0.000 0.000 0.216 83 A C 2.508 180.100 177.584 0.014 0.000 1.195 83 A CA 2.918 54.962 52.037 0.012 0.000 0.622 83 A CB -1.564 17.445 19.000 0.014 0.000 0.831 83 A HN 0.817 nan 8.150 nan 0.000 0.444 84 T N -2.124 112.444 114.554 0.024 0.000 2.867 84 T HA 0.112 4.462 4.350 0.000 0.000 0.268 84 T C 1.927 176.648 174.700 0.035 0.000 1.057 84 T CA 1.688 63.806 62.100 0.030 0.000 1.136 84 T CB -0.653 68.241 68.868 0.044 0.000 0.874 84 T HN 0.639 nan 8.240 nan 0.000 0.466 85 A N 3.903 126.741 122.820 0.030 0.000 1.859 85 A HA -0.211 4.109 4.320 0.000 0.000 0.217 85 A C 2.596 180.208 177.584 0.048 0.000 1.198 85 A CA 2.367 54.429 52.037 0.042 0.000 0.629 85 A CB -0.859 18.102 19.000 -0.065 0.000 0.830 85 A HN 0.753 nan 8.150 nan 0.000 0.446 86 R N -0.432 120.072 120.500 0.007 0.000 2.117 86 R HA -0.228 4.112 4.340 0.000 0.000 0.243 86 R C 2.063 178.370 176.300 0.012 0.000 1.143 86 R CA 1.725 57.825 56.100 0.001 0.000 0.968 86 R CB -0.771 29.521 30.300 -0.015 0.000 0.863 86 R HN 0.692 nan 8.270 nan 0.000 0.444 87 Q N 1.171 120.979 119.800 0.013 0.000 2.061 87 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 87 Q C 2.382 178.383 176.000 0.002 0.000 0.984 87 Q CA 2.126 57.933 55.803 0.006 0.000 0.846 87 Q CB -0.249 28.492 28.738 0.005 0.000 0.902 87 Q HN 0.661 nan 8.270 nan 0.000 0.421 88 I N -2.605 117.972 120.570 0.012 0.000 3.419 88 I HA -0.042 4.128 4.170 0.000 0.000 0.286 88 I C 1.780 177.903 176.117 0.010 0.000 1.268 88 I CA 0.253 61.544 61.300 -0.015 0.000 1.414 88 I CB 0.007 37.969 38.000 -0.063 0.000 1.074 88 I HN 0.037 nan 8.210 nan 0.000 0.457 89 L N 1.964 123.225 121.223 0.063 0.000 2.109 89 L HA 0.327 4.667 4.340 0.000 0.000 0.207 89 L C 1.192 178.088 176.870 0.043 0.000 1.086 89 L CA 1.817 56.710 54.840 0.088 0.000 0.760 89 L CB -0.662 41.435 42.059 0.063 0.000 0.910 89 L HN 0.671 nan 8.230 nan 0.000 0.437 90 G N -2.538 106.274 108.800 0.019 0.000 2.541 90 G HA2 0.177 4.137 3.960 0.000 0.000 0.686 90 G HA3 0.177 4.137 3.960 0.000 0.000 0.686 90 G C -0.439 174.467 174.900 0.010 0.000 1.286 90 G CA -0.664 44.441 45.100 0.007 0.000 0.894 90 G HN 0.526 nan 8.290 nan 0.000 0.575 91 A N -0.443 122.381 122.820 0.007 0.000 2.406 91 A HA 0.649 4.969 4.320 0.000 0.000 0.243 91 A C 1.835 179.432 177.584 0.022 0.000 1.082 91 A CA 1.391 53.435 52.037 0.012 0.000 0.786 91 A CB -0.046 18.960 19.000 0.009 0.000 1.029 91 A HN 1.752 nan 8.150 nan 0.000 0.495 92 T N 0.776 115.347 114.554 0.028 0.000 2.684 92 T HA -0.150 4.200 4.350 0.000 0.000 0.267 92 T C 1.043 175.774 174.700 0.052 0.000 1.036 92 T CA 1.933 64.059 62.100 0.044 0.000 1.148 92 T CB -0.440 68.460 68.868 0.054 0.000 0.863 92 T HN 0.731 nan 8.240 nan 0.000 0.436 93 N N 2.666 121.393 118.700 0.044 0.000 2.401 93 N HA 0.100 4.840 4.740 0.000 0.000 0.255 93 N C -1.526 174.004 175.510 0.033 0.000 1.110 93 N CA -1.769 51.306 53.050 0.043 0.000 0.949 93 N CB 1.233 39.742 38.487 0.037 0.000 1.110 93 N HN 0.032 nan 8.380 nan 0.000 0.490 94 P HA -0.095 nan 4.420 nan 0.000 0.220 94 P C 0.116 177.424 177.300 0.013 0.000 1.148 94 P CA 0.960 64.077 63.100 0.028 0.000 0.803 94 P CB 0.306 32.032 31.700 0.043 0.000 0.782 95 S N -0.236 115.474 115.700 0.018 0.000 2.685 95 S HA 0.034 4.504 4.470 0.000 0.000 0.240 95 S C 0.933 175.536 174.600 0.006 0.000 0.967 95 S CA 0.059 58.265 58.200 0.010 0.000 1.009 95 S CB -0.661 62.548 63.200 0.015 0.000 0.776 95 S HN 0.314 nan 8.310 nan 0.000 0.467 96 D N 0.106 120.509 120.400 0.005 0.000 2.489 96 D HA 0.098 4.738 4.640 0.000 0.000 0.343 96 D C 0.007 176.306 176.300 -0.002 0.000 1.295 96 D CA -0.047 53.954 54.000 0.003 0.000 0.908 96 D CB 0.320 41.126 40.800 0.010 0.000 1.382 96 D HN 0.275 nan 8.370 nan 0.000 0.468 97 A N 1.223 124.041 122.820 -0.005 0.000 2.320 97 A HA 0.668 4.988 4.320 0.000 0.000 0.287 97 A C 0.617 178.186 177.584 -0.026 0.000 1.181 97 A CA 0.142 52.172 52.037 -0.011 0.000 0.831 97 A CB 0.846 19.843 19.000 -0.005 0.000 1.102 97 A HN 0.296 nan 8.150 nan 0.000 0.513 98 A N 4.503 127.307 122.820 -0.027 0.000 2.583 98 A HA 0.377 4.697 4.320 0.000 0.000 0.249 98 A C -2.258 175.292 177.584 -0.057 0.000 1.035 98 A CA -0.374 51.641 52.037 -0.037 0.000 0.777 98 A CB -0.789 18.191 19.000 -0.032 0.000 0.942 98 A HN 0.588 nan 8.150 nan 0.000 0.516 99 P HA 0.309 nan 4.420 nan 0.000 0.264 99 P C 0.986 178.229 177.300 -0.097 0.000 1.229 99 P CA 1.476 64.523 63.100 -0.089 0.000 0.780 99 P CB 0.604 32.259 31.700 -0.076 0.000 0.808 100 G N 1.718 110.441 108.800 -0.128 0.000 2.935 100 G HA2 -0.109 3.851 3.960 0.000 0.000 0.213 100 G HA3 -0.109 3.851 3.960 0.000 0.000 0.213 100 G C 0.245 175.065 174.900 -0.134 0.000 0.984 100 G CA 0.141 45.167 45.100 -0.124 0.000 0.790 100 G HN 0.646 nan 8.290 nan 0.000 0.538 101 T N -0.502 113.978 114.554 -0.125 0.000 2.881 101 T HA 0.620 4.970 4.350 0.000 0.000 0.278 101 T C 1.484 176.125 174.700 -0.098 0.000 0.982 101 T CA -0.273 61.769 62.100 -0.096 0.000 0.989 101 T CB 1.586 70.422 68.868 -0.054 0.000 1.058 101 T HN -0.001 nan 8.240 nan 0.000 0.529 102 I N 0.476 121.046 120.570 0.000 0.000 2.567 102 I HA -0.029 4.141 4.170 0.000 0.000 0.257 102 I C 2.659 178.881 176.117 0.176 0.000 1.184 102 I CA 1.168 62.572 61.300 0.173 0.000 1.451 102 I CB -0.829 37.284 38.000 0.189 0.000 1.089 102 I HN 0.665 nan 8.210 nan 0.000 0.441 103 R N -0.552 119.985 120.500 0.061 0.000 2.064 103 R HA 0.133 4.473 4.340 0.000 0.000 0.221 103 R C 2.264 178.556 176.300 -0.013 0.000 1.136 103 R CA 0.988 57.120 56.100 0.054 0.000 0.980 103 R CB -0.855 29.474 30.300 0.047 0.000 0.876 103 R HN 0.371 nan 8.270 nan 0.000 0.437 104 G N 0.706 109.468 108.800 -0.063 0.000 2.679 104 G HA2 -0.169 3.791 3.960 0.000 0.000 0.212 104 G HA3 -0.169 3.791 3.960 0.000 0.000 0.212 104 G C 0.582 175.374 174.900 -0.179 0.000 1.137 104 G CA 0.653 45.698 45.100 -0.092 0.000 0.787 104 G HN 0.199 nan 8.290 nan 0.000 0.534 105 D N -0.489 119.713 120.400 -0.330 0.000 2.422 105 D HA 0.131 4.771 4.640 0.000 0.000 0.218 105 D C 0.218 176.068 176.300 -0.749 0.000 1.047 105 D CA 0.190 53.797 54.000 -0.656 0.000 0.885 105 D CB 0.245 40.391 40.800 -1.089 0.000 1.035 105 D HN 0.390 nan 8.370 nan 0.000 0.502 106 F N 0.389 120.335 119.950 -0.007 0.000 2.566 106 F HA 0.574 5.101 4.527 0.000 0.000 0.347 106 F C 0.446 176.252 175.800 0.011 0.000 1.515 106 F CA -0.769 57.231 58.000 0.001 0.000 1.103 106 F CB 1.906 40.906 39.000 -0.000 0.000 1.385 106 F HN -0.208 nan 8.300 nan 0.000 0.560 107 G N -0.340 108.532 108.800 0.120 0.000 2.657 107 G HA2 0.440 4.400 3.960 0.000 0.000 0.303 107 G HA3 0.440 4.400 3.960 0.000 0.000 0.303 107 G C -0.509 174.423 174.900 0.052 0.000 1.457 107 G CA -0.617 44.538 45.100 0.092 0.000 0.982 107 G HN 0.049 nan 8.290 nan 0.000 0.583 108 V N -0.958 118.987 119.914 0.051 0.000 3.432 108 V HA 0.435 4.555 4.120 0.000 0.000 0.298 108 V C 0.717 176.835 176.094 0.039 0.000 1.464 108 V CA 0.084 62.406 62.300 0.037 0.000 1.046 108 V CB 0.354 32.196 31.823 0.032 0.000 0.887 108 V HN 0.585 nan 8.190 nan 0.000 0.441 109 S N 0.471 116.200 115.700 0.049 0.000 2.548 109 S HA 0.727 5.197 4.470 0.000 0.000 0.276 109 S C 0.932 175.570 174.600 0.063 0.000 1.129 109 S CA 0.120 58.351 58.200 0.051 0.000 0.931 109 S CB 1.993 65.223 63.200 0.050 0.000 1.068 109 S HN 0.329 nan 8.310 nan 0.000 0.480 110 A N 2.472 125.332 122.820 0.066 0.000 2.067 110 A HA 0.130 4.450 4.320 0.000 0.000 0.219 110 A C 1.938 179.580 177.584 0.097 0.000 1.158 110 A CA 1.780 53.866 52.037 0.082 0.000 0.661 110 A CB -1.075 17.975 19.000 0.084 0.000 0.801 110 A HN 0.919 nan 8.150 nan 0.000 0.452 111 G N -0.194 108.657 108.800 0.085 0.000 2.552 111 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 111 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 111 G C 0.960 175.910 174.900 0.083 0.000 1.240 111 G CA 0.339 45.489 45.100 0.082 0.000 0.796 111 G HN 0.478 nan 8.290 nan 0.000 0.568 112 R N 1.114 121.659 120.500 0.074 0.000 2.312 112 R HA 0.226 4.566 4.340 0.000 0.000 0.310 112 R C -1.188 175.165 176.300 0.088 0.000 1.064 112 R CA -0.254 55.895 56.100 0.081 0.000 0.983 112 R CB 0.500 30.837 30.300 0.062 0.000 1.139 112 R HN 0.581 nan 8.270 nan 0.000 0.536 113 N N 1.297 120.059 118.700 0.104 0.000 2.699 113 N HA 0.291 5.031 4.740 0.000 0.000 0.232 113 N C 0.804 176.385 175.510 0.119 0.000 1.027 113 N CA -0.216 52.898 53.050 0.106 0.000 0.920 113 N CB 1.699 40.246 38.487 0.099 0.000 1.148 113 N HN 0.430 nan 8.380 nan 0.000 0.509 114 A N 2.163 125.052 122.820 0.115 0.000 1.833 114 A HA -0.372 3.948 4.320 0.000 0.000 0.360 114 A C 0.876 178.533 177.584 0.123 0.000 5.277 114 A CA 2.258 54.364 52.037 0.113 0.000 1.033 114 A CB -1.772 17.309 19.000 0.136 0.000 0.922 114 A HN 0.849 nan 8.150 nan 0.000 0.549 115 I N -2.319 118.333 120.570 0.136 0.000 3.133 115 I HA 0.809 4.979 4.170 0.000 0.000 0.311 115 I C -0.270 175.942 176.117 0.157 0.000 1.072 115 I CA -0.369 61.015 61.300 0.140 0.000 1.015 115 I CB 1.280 39.360 38.000 0.133 0.000 1.233 115 I HN 0.749 nan 8.210 nan 0.000 0.473 116 H N 0.216 119.301 119.070 0.025 0.000 2.717 116 H HA 0.801 5.357 4.556 0.000 0.000 0.366 116 H C -0.917 174.386 175.328 -0.042 0.000 1.132 116 H CA -0.159 55.904 56.048 0.024 0.000 1.180 116 H CB 1.977 31.778 29.762 0.065 0.000 1.678 116 H HN 1.121 nan 8.280 nan 0.000 0.537 117 G N 1.909 110.416 108.800 -0.489 0.000 2.768 117 G HA2 0.347 4.307 3.960 0.000 0.000 0.297 117 G HA3 0.347 4.307 3.960 0.000 0.000 0.297 117 G C -1.147 173.608 174.900 -0.241 0.000 1.430 117 G CA -0.733 44.209 45.100 -0.263 0.000 1.030 117 G HN 0.716 nan 8.290 nan 0.000 0.553 118 S N 0.533 116.199 115.700 -0.057 0.000 2.631 118 S HA -0.043 4.427 4.470 0.000 0.000 0.311 118 S C 0.450 175.034 174.600 -0.026 0.000 1.254 118 S CA 0.777 58.985 58.200 0.013 0.000 1.039 118 S CB 0.690 63.934 63.200 0.073 0.000 0.753 118 S HN 0.644 nan 8.310 nan 0.000 0.494 119 D N 0.438 120.836 120.400 -0.004 0.000 2.369 119 D HA 0.205 4.845 4.640 0.000 0.000 0.211 119 D C 0.396 176.702 176.300 0.010 0.000 1.077 119 D CA 0.305 54.301 54.000 -0.007 0.000 0.842 119 D CB 0.364 41.161 40.800 -0.005 0.000 0.947 119 D HN 0.529 nan 8.370 nan 0.000 0.509 120 S N -1.689 114.023 115.700 0.020 0.000 2.615 120 S HA 0.582 5.052 4.470 0.000 0.000 0.268 120 S C 0.666 175.283 174.600 0.027 0.000 1.146 120 S CA -0.486 57.727 58.200 0.021 0.000 0.818 120 S CB 1.074 64.288 63.200 0.023 0.000 1.111 120 S HN -0.116 nan 8.310 nan 0.000 0.465 121 A N 0.747 123.581 122.820 0.023 0.000 2.019 121 A HA 0.267 4.587 4.320 0.000 0.000 0.219 121 A C 1.946 179.547 177.584 0.029 0.000 1.164 121 A CA 1.954 54.005 52.037 0.023 0.000 0.644 121 A CB -1.517 17.492 19.000 0.014 0.000 0.805 121 A HN 1.408 nan 8.150 nan 0.000 0.449 122 G N -1.292 107.526 108.800 0.030 0.000 2.395 122 G HA2 -0.100 3.860 3.960 0.000 0.000 0.214 122 G HA3 -0.100 3.860 3.960 0.000 0.000 0.214 122 G C 1.860 176.788 174.900 0.048 0.000 1.177 122 G CA 1.164 46.283 45.100 0.033 0.000 0.794 122 G HN 0.504 nan 8.290 nan 0.000 0.532 123 S N 0.554 116.287 115.700 0.056 0.000 2.419 123 S HA 0.060 4.530 4.470 0.000 0.000 0.233 123 S C 2.630 177.295 174.600 0.108 0.000 1.016 123 S CA 1.520 59.769 58.200 0.083 0.000 0.974 123 S CB -0.327 62.920 63.200 0.079 0.000 0.786 123 S HN 0.508 nan 8.310 nan 0.000 0.492 124 A N 0.883 123.756 122.820 0.088 0.000 1.897 124 A HA 0.355 4.675 4.320 0.000 0.000 0.215 124 A C 2.086 179.719 177.584 0.082 0.000 1.181 124 A CA 1.354 53.452 52.037 0.101 0.000 0.620 124 A CB -0.913 18.127 19.000 0.067 0.000 0.821 124 A HN 0.659 nan 8.150 nan 0.000 0.443 125 A N -0.311 122.542 122.820 0.054 0.000 2.291 125 A HA 0.218 4.538 4.320 0.000 0.000 0.220 125 A C 1.443 179.050 177.584 0.038 0.000 1.262 125 A CA 0.999 53.058 52.037 0.037 0.000 0.867 125 A CB -0.508 18.507 19.000 0.024 0.000 0.888 125 A HN 0.708 nan 8.150 nan 0.000 0.487 126 K N -2.210 118.222 120.400 0.053 0.000 2.538 126 K HA 0.282 4.602 4.320 0.000 0.000 0.215 126 K C 0.933 177.566 176.600 0.054 0.000 1.345 126 K CA 0.234 56.550 56.287 0.049 0.000 0.985 126 K CB 0.177 32.712 32.500 0.058 0.000 1.116 126 K HN 0.238 nan 8.250 nan 0.000 0.582 127 E N 1.461 121.696 120.200 0.058 0.000 2.075 127 E HA 0.122 4.472 4.350 0.000 0.000 0.190 127 E C 1.789 178.256 176.600 -0.222 0.000 0.969 127 E CA 0.462 56.829 56.400 -0.055 0.000 0.815 127 E CB 0.067 29.763 29.700 -0.007 0.000 0.776 127 E HN 0.173 nan 8.360 nan 0.000 0.457 128 I N 1.188 121.738 120.570 -0.035 0.000 2.087 128 I HA -0.290 3.880 4.170 0.000 0.000 0.240 128 I C 2.528 178.716 176.117 0.118 0.000 1.054 128 I CA 1.574 62.914 61.300 0.067 0.000 1.311 128 I CB -0.656 37.358 38.000 0.025 0.000 1.024 128 I HN 0.206 nan 8.210 nan 0.000 0.402 129 G N 0.228 109.061 108.800 0.055 0.000 2.514 129 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 129 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 129 G C 1.828 176.732 174.900 0.006 0.000 1.198 129 G CA 1.048 46.174 45.100 0.042 0.000 0.780 129 G HN 0.537 nan 8.290 nan 0.000 0.565 130 A N 0.117 122.902 122.820 -0.059 0.000 1.917 130 A HA 0.069 4.389 4.320 0.000 0.000 0.219 130 A C 2.202 179.575 177.584 -0.351 0.000 1.182 130 A CA 1.807 53.708 52.037 -0.227 0.000 0.633 130 A CB -0.479 18.314 19.000 -0.344 0.000 0.819 130 A HN 0.342 nan 8.150 nan 0.000 0.448 131 F N -2.343 117.443 119.950 -0.273 0.000 2.262 131 F HA 0.247 4.774 4.527 -0.000 0.000 0.292 131 F C 1.420 177.099 175.800 -0.202 0.000 1.081 131 F CA 0.176 58.019 58.000 -0.262 0.000 1.355 131 F CB -0.475 38.291 39.000 -0.390 0.000 1.069 131 F HN 0.131 nan 8.300 nan 0.000 0.506 132 F N -0.700 119.292 119.950 0.069 0.000 2.513 132 F HA 0.575 5.102 4.527 -0.000 0.000 0.184 132 F C 1.713 177.509 175.800 -0.007 0.000 0.900 132 F CA 0.524 58.546 58.000 0.038 0.000 1.005 132 F CB -0.758 38.271 39.000 0.048 0.000 2.250 132 F HN -0.103 nan 8.300 nan 0.000 0.682 133 G N -1.800 107.143 108.800 0.238 0.000 3.311 133 G HA2 0.403 4.363 3.960 0.000 0.000 0.130 133 G HA3 0.403 4.363 3.960 0.000 0.000 0.130 133 G C 0.631 175.579 174.900 0.080 0.000 1.323 133 G CA 0.410 45.571 45.100 0.102 0.000 1.262 133 G HN 0.987 nan 8.290 nan 0.000 0.678 134 G N -1.064 107.778 108.800 0.071 0.000 4.397 134 G HA2 0.357 4.317 3.960 0.000 0.000 0.149 134 G HA3 0.357 4.317 3.960 0.000 0.000 0.149 134 G C 1.120 176.039 174.900 0.032 0.000 0.854 134 G CA 1.117 46.240 45.100 0.039 0.000 0.842 134 G HN 1.333 nan 8.290 nan 0.000 0.432 135 G N 0.545 109.368 108.800 0.038 0.000 2.709 135 G HA2 0.190 4.150 3.960 0.000 0.000 0.208 135 G HA3 0.190 4.150 3.960 0.000 0.000 0.208 135 G C 1.037 175.960 174.900 0.039 0.000 1.129 135 G CA 0.732 45.849 45.100 0.028 0.000 0.793 135 G HN 0.388 nan 8.290 nan 0.000 0.524 136 E N 0.500 120.742 120.200 0.070 0.000 2.472 136 E HA 0.129 4.479 4.350 0.000 0.000 0.200 136 E C 1.075 177.740 176.600 0.108 0.000 1.046 136 E CA 0.088 56.544 56.400 0.093 0.000 0.871 136 E CB 0.162 29.942 29.700 0.133 0.000 0.806 136 E HN 0.360 nan 8.360 nan 0.000 0.533 137 A N 1.350 124.213 122.820 0.071 0.000 2.260 137 A HA 0.569 4.889 4.320 0.000 0.000 0.308 137 A C -0.111 177.463 177.584 -0.017 0.000 1.254 137 A CA -0.395 51.644 52.037 0.004 0.000 0.874 137 A CB 0.733 19.703 19.000 -0.049 0.000 1.153 137 A HN 0.141 nan 8.150 nan 0.000 0.527 138 A N 2.053 124.853 122.820 -0.033 0.000 2.363 138 A HA 0.531 4.851 4.320 0.000 0.000 0.270 138 A C 0.813 178.374 177.584 -0.039 0.000 1.121 138 A CA 0.006 52.025 52.037 -0.029 0.000 0.800 138 A CB 0.462 19.444 19.000 -0.030 0.000 1.052 138 A HN 1.081 nan 8.150 nan 0.000 0.493 139 S N 2.007 117.691 115.700 -0.026 0.000 2.519 139 S HA 0.368 4.838 4.470 0.000 0.000 0.245 139 S C 0.743 175.333 174.600 -0.017 0.000 1.152 139 S CA 0.165 58.350 58.200 -0.024 0.000 1.175 139 S CB -0.987 62.203 63.200 -0.018 0.000 0.829 139 S HN 1.137 nan 8.310 nan 0.000 0.472 140 G N 0.991 109.780 108.800 -0.019 0.000 2.442 140 G HA2 0.489 4.449 3.960 0.000 0.000 0.249 140 G HA3 0.489 4.449 3.960 0.000 0.000 0.249 140 G C 0.104 175.003 174.900 -0.001 0.000 1.263 140 G CA 0.025 45.120 45.100 -0.009 0.000 0.846 140 G HN 0.507 nan 8.290 nan 0.000 0.555 141 T N 1.004 115.563 114.554 0.008 0.000 2.738 141 T HA 0.729 5.079 4.350 0.000 0.000 0.298 141 T C -0.871 173.844 174.700 0.026 0.000 0.962 141 T CA -0.714 61.398 62.100 0.020 0.000 0.972 141 T CB 0.495 nan 68.868 nan 0.000 0.928 141 T HN 0.744 nan 8.240 nan 0.000 0.474 142 P HA 0.656 nan 4.420 nan 0.000 0.265 142 P C 0.409 177.735 177.300 0.043 0.000 1.222 142 P CA 0.116 63.243 63.100 0.044 0.000 0.767 142 P CB -0.188 nan 31.700 nan 0.000 0.801 143 A N 3.281 126.121 122.820 0.033 0.000 2.981 143 A HA 0.557 4.877 4.320 0.000 0.000 0.280 143 A C 1.218 178.818 177.584 0.027 0.000 1.743 143 A CA 0.774 52.828 52.037 0.028 0.000 1.430 143 A CB -0.957 nan 19.000 nan 0.000 1.085 143 A HN 1.449 nan 8.150 nan 0.000 0.597 144 A N 0.128 122.966 122.820 0.030 0.000 2.407 144 A HA 0.381 4.701 4.320 0.000 0.000 0.220 144 A C 1.380 178.973 177.584 0.015 0.000 2.882 144 A CA 0.714 52.763 52.037 0.019 0.000 1.564 144 A CB -1.185 nan 19.000 nan 0.000 0.204 144 A HN 1.669 nan 8.150 nan 0.000 0.548 145 A N 0.282 123.128 122.820 0.044 0.000 2.066 145 A HA 0.418 4.738 4.320 0.000 0.000 0.218 145 A C 2.156 179.775 177.584 0.059 0.000 1.157 145 A CA 1.984 54.064 52.037 0.072 0.000 0.670 145 A CB -0.538 18.554 19.000 0.153 0.000 0.804 145 A HN 1.664 nan 8.150 nan 0.000 0.453 146 A N -0.052 122.795 122.820 0.045 0.000 2.014 146 A HA -0.083 4.237 4.320 0.000 0.000 0.218 146 A C 1.377 178.961 177.584 -0.000 0.000 1.163 146 A CA 1.310 53.371 52.037 0.042 0.000 0.652 146 A CB -0.279 18.742 19.000 0.036 0.000 0.808 146 A HN 0.475 nan 8.150 nan 0.000 0.449 147 D N -0.574 119.809 120.400 -0.029 0.000 2.324 147 D HA 0.143 4.784 4.640 0.000 0.000 0.235 147 D C 1.162 177.398 176.300 -0.106 0.000 1.095 147 D CA 0.456 54.426 54.000 -0.049 0.000 0.871 147 D CB 0.229 41.008 40.800 -0.035 0.000 0.906 147 D HN 0.550 nan 8.370 nan 0.000 0.522 148 I N -1.278 119.177 120.570 -0.193 0.000 3.518 148 I HA 0.007 4.177 4.170 0.000 0.000 0.260 148 I C 0.457 176.318 176.117 -0.427 0.000 1.148 148 I CA 0.068 61.126 61.300 -0.403 0.000 1.440 148 I CB 0.279 37.838 38.000 -0.735 0.000 1.485 148 I HN -0.178 nan 8.210 nan 0.000 0.456 149 Y N 0.770 121.081 120.300 0.019 0.000 2.565 149 Y HA 0.726 5.276 4.550 0.000 0.000 0.325 149 Y C 0.648 176.556 175.900 0.013 0.000 1.221 149 Y CA -0.613 57.496 58.100 0.016 0.000 1.316 149 Y CB 0.976 39.447 38.460 0.018 0.000 1.404 149 Y HN 0.020 nan 8.280 nan 0.000 0.527 150 G N 0.000 108.915 108.800 0.192 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 150 G CA 0.000 45.161 45.100 0.102 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925