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 3f5o_1_E DATA FIRST_RESID 2 DATA SEQUENCE TSMTQSLREV IKAMTKARNF ERVLGKITLV SAAPGKVICE MKVEEEHTNA DATA SEQUENCE IGTLHGGLTA TLVDNISTMA LLCTERGAPG VSVDMNITYM SPAKLGEDIV DATA SEQUENCE ITAHVLKQGK TLAFTSVDLT NKATGKLIAQ GRHTKHLG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.869 68.868 0.002 0.000 0.612 3 S N 0.919 116.620 115.700 0.002 0.000 2.370 3 S HA -0.183 4.287 4.470 0.000 0.000 0.226 3 S C 1.996 176.598 174.600 0.003 0.000 1.033 3 S CA 1.912 60.114 58.200 0.002 0.000 1.011 3 S CB -0.748 62.454 63.200 0.002 0.000 0.852 3 S HN 0.701 nan 8.310 nan 0.000 0.457 4 M N 0.676 120.278 119.600 0.004 0.000 2.117 4 M HA -0.107 4.373 4.480 0.000 0.000 0.262 4 M C 2.091 178.394 176.300 0.005 0.000 1.065 4 M CA 2.003 57.306 55.300 0.005 0.000 1.114 4 M CB -0.717 31.886 32.600 0.006 0.000 1.361 4 M HN 0.406 nan 8.290 nan 0.000 0.408 5 T N 0.862 115.419 114.554 0.005 0.000 2.708 5 T HA -0.157 4.193 4.350 0.000 0.000 0.266 5 T C 1.738 176.441 174.700 0.004 0.000 1.037 5 T CA 1.441 63.544 62.100 0.005 0.000 1.146 5 T CB -0.294 68.576 68.868 0.004 0.000 0.865 5 T HN 0.475 nan 8.240 nan 0.000 0.435 6 Q N 1.306 121.109 119.800 0.004 0.000 2.084 6 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 6 Q C 2.625 178.627 176.000 0.003 0.000 0.978 6 Q CA 1.262 57.067 55.803 0.003 0.000 0.844 6 Q CB -0.872 27.868 28.738 0.003 0.000 0.898 6 Q HN 0.454 nan 8.270 nan 0.000 0.426 7 S N 1.392 117.095 115.700 0.004 0.000 2.345 7 S HA -0.099 4.371 4.470 0.000 0.000 0.220 7 S C 1.952 176.555 174.600 0.005 0.000 1.031 7 S CA 0.880 59.082 58.200 0.004 0.000 0.996 7 S CB -0.357 62.846 63.200 0.004 0.000 0.882 7 S HN 0.224 nan 8.310 nan 0.000 0.445 8 L N 2.215 123.441 121.223 0.005 0.000 2.083 8 L HA -0.020 4.320 4.340 0.000 0.000 0.209 8 L C 2.330 179.204 176.870 0.006 0.000 1.083 8 L CA 1.643 56.487 54.840 0.007 0.000 0.752 8 L CB -0.529 41.535 42.059 0.008 0.000 0.899 8 L HN 0.161 nan 8.230 nan 0.000 0.433 9 R N -0.729 119.774 120.500 0.005 0.000 2.083 9 R HA -0.183 4.158 4.340 0.000 0.000 0.237 9 R C 2.127 178.429 176.300 0.004 0.000 1.137 9 R CA 1.694 57.797 56.100 0.004 0.000 0.951 9 R CB -0.138 30.164 30.300 0.004 0.000 0.851 9 R HN 0.390 nan 8.270 nan 0.000 0.434 10 E N -0.008 120.195 120.200 0.004 0.000 2.072 10 E HA -0.137 4.213 4.350 0.000 0.000 0.191 10 E C 2.098 178.700 176.600 0.004 0.000 0.985 10 E CA 1.158 57.561 56.400 0.004 0.000 0.801 10 E CB -0.238 29.463 29.700 0.003 0.000 0.750 10 E HN 0.210 nan 8.360 nan 0.000 0.452 11 V N 1.743 121.660 119.914 0.005 0.000 2.287 11 V HA -0.257 3.863 4.120 0.000 0.000 0.248 11 V C 2.458 178.556 176.094 0.007 0.000 1.053 11 V CA 1.503 63.807 62.300 0.006 0.000 1.027 11 V CB -0.466 31.361 31.823 0.007 0.000 0.646 11 V HN 0.196 nan 8.190 nan 0.000 0.447 12 I N -0.479 120.095 120.570 0.006 0.000 2.127 12 I HA -0.307 3.863 4.170 0.000 0.000 0.241 12 I C 2.590 178.709 176.117 0.004 0.000 1.075 12 I CA 1.722 63.026 61.300 0.006 0.000 1.334 12 I CB -0.394 37.608 38.000 0.005 0.000 1.040 12 I HN 0.230 nan 8.210 nan 0.000 0.405 13 K N 0.955 121.357 120.400 0.003 0.000 2.044 13 K HA -0.186 4.134 4.320 0.000 0.000 0.210 13 K C 2.128 178.729 176.600 0.002 0.000 1.049 13 K CA 1.847 58.135 56.287 0.002 0.000 0.927 13 K CB -0.561 31.941 32.500 0.002 0.000 0.713 13 K HN 0.385 nan 8.250 nan 0.000 0.443 14 A N 0.256 123.078 122.820 0.003 0.000 1.897 14 A HA -0.109 4.211 4.320 0.000 0.000 0.215 14 A C 2.108 179.695 177.584 0.005 0.000 1.181 14 A CA 1.571 53.610 52.037 0.004 0.000 0.620 14 A CB -0.394 18.609 19.000 0.004 0.000 0.821 14 A HN 0.208 nan 8.150 nan 0.000 0.443 15 M N -1.040 118.564 119.600 0.006 0.000 2.319 15 M HA -0.071 4.409 4.480 0.000 0.000 0.265 15 M C 1.734 178.039 176.300 0.007 0.000 1.068 15 M CA 1.420 56.726 55.300 0.010 0.000 1.118 15 M CB -0.375 32.233 32.600 0.013 0.000 1.395 15 M HN 0.321 nan 8.290 nan 0.000 0.435 16 T N -0.289 114.266 114.554 0.001 0.000 3.088 16 T HA -0.042 4.308 4.350 0.000 0.000 0.259 16 T C 1.761 176.455 174.700 -0.010 0.000 1.122 16 T CA 0.717 62.813 62.100 -0.007 0.000 1.095 16 T CB 0.052 68.915 68.868 -0.008 0.000 0.930 16 T HN 0.190 nan 8.240 nan 0.000 0.508 17 K N 1.228 121.625 120.400 -0.005 0.000 2.487 17 K HA 0.491 4.811 4.320 0.000 0.000 0.192 17 K C 1.043 177.641 176.600 -0.003 0.000 1.027 17 K CA 0.065 56.349 56.287 -0.005 0.000 1.054 17 K CB -0.322 32.177 32.500 -0.002 0.000 0.824 17 K HN 0.533 nan 8.250 nan 0.000 0.510 18 A N 0.427 123.247 122.820 0.000 0.000 2.386 18 A HA 0.167 4.487 4.320 0.000 0.000 0.246 18 A C 1.474 179.061 177.584 0.005 0.000 1.089 18 A CA -0.248 51.793 52.037 0.007 0.000 0.790 18 A CB 0.330 19.340 19.000 0.016 0.000 1.042 18 A HN 0.240 nan 8.150 nan 0.000 0.497 19 R N 0.226 120.733 120.500 0.012 0.000 2.299 19 R HA -0.017 4.323 4.340 0.000 0.000 0.197 19 R C 0.788 177.108 176.300 0.033 0.000 0.971 19 R CA 0.726 56.835 56.100 0.015 0.000 1.030 19 R CB -1.639 28.670 30.300 0.016 0.000 0.932 19 R HN 0.984 nan 8.270 nan 0.000 0.477 20 N N -0.777 117.950 118.700 0.044 0.000 2.328 20 N HA 0.016 4.756 4.740 0.000 0.000 0.277 20 N C 0.646 176.227 175.510 0.118 0.000 1.286 20 N CA -0.453 52.649 53.050 0.086 0.000 0.949 20 N CB -0.127 38.408 38.487 0.081 0.000 1.136 20 N HN -0.001 nan 8.380 nan 0.000 0.550 21 F N -0.077 119.873 119.950 -0.000 0.000 2.365 21 F HA 0.023 4.550 4.527 0.000 0.000 0.300 21 F C 1.763 177.565 175.800 0.003 0.000 1.090 21 F CA 0.929 58.928 58.000 -0.001 0.000 1.408 21 F CB -0.132 38.866 39.000 -0.003 0.000 1.060 21 F HN 0.436 nan 8.300 nan 0.000 0.534 22 E N 0.702 120.947 120.200 0.075 0.000 2.267 22 E HA -0.267 4.083 4.350 0.000 0.000 0.197 22 E C 2.191 178.744 176.600 -0.078 0.000 0.998 22 E CA 1.137 57.541 56.400 0.006 0.000 0.830 22 E CB -0.644 29.078 29.700 0.036 0.000 0.751 22 E HN 0.617 nan 8.360 nan 0.000 0.491 23 R N 1.357 121.797 120.500 -0.100 0.000 2.159 23 R HA -0.097 4.243 4.340 0.000 0.000 0.237 23 R C 2.186 178.393 176.300 -0.155 0.000 1.131 23 R CA 1.617 57.655 56.100 -0.104 0.000 0.982 23 R CB -0.991 29.257 30.300 -0.087 0.000 0.868 23 R HN 0.199 nan 8.270 nan 0.000 0.453 24 V N -0.950 118.784 119.914 -0.300 0.000 3.078 24 V HA 0.008 4.128 4.120 0.000 0.000 0.265 24 V C 1.628 177.650 176.094 -0.119 0.000 1.122 24 V CA 1.156 63.281 62.300 -0.292 0.000 1.141 24 V CB -0.432 31.043 31.823 -0.579 0.000 0.735 24 V HN 0.284 nan 8.190 nan 0.000 0.498 25 L N 0.942 122.106 121.223 -0.099 0.000 2.741 25 L HA 0.395 4.735 4.340 0.000 0.000 0.237 25 L C 2.331 179.193 176.870 -0.014 0.000 1.178 25 L CA 0.473 55.287 54.840 -0.043 0.000 0.973 25 L CB -0.428 41.606 42.059 -0.042 0.000 1.255 25 L HN 0.428 nan 8.230 nan 0.000 0.498 26 G N 0.510 109.306 108.800 -0.007 0.000 2.475 26 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 26 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 26 G C 1.592 176.505 174.900 0.022 0.000 1.125 26 G CA 0.483 45.584 45.100 0.002 0.000 0.755 26 G HN 0.180 nan 8.290 nan 0.000 0.565 27 K N 0.511 120.947 120.400 0.060 0.000 2.444 27 K HA 0.158 4.479 4.320 0.000 0.000 0.193 27 K C 1.330 177.941 176.600 0.018 0.000 1.024 27 K CA -0.288 56.040 56.287 0.068 0.000 1.077 27 K CB -0.199 32.411 32.500 0.183 0.000 0.833 27 K HN 0.657 nan 8.250 nan 0.000 0.517 28 I N 0.207 120.772 120.570 -0.008 0.000 2.779 28 I HA 0.077 4.247 4.170 0.000 0.000 0.285 28 I C 0.147 176.259 176.117 -0.009 0.000 1.134 28 I CA -0.333 60.953 61.300 -0.024 0.000 1.398 28 I CB 0.722 38.703 38.000 -0.031 0.000 1.404 28 I HN -0.121 nan 8.210 nan 0.000 0.587 29 T N 4.257 118.805 114.554 -0.010 0.000 2.885 29 T HA 0.587 4.937 4.350 0.000 0.000 0.285 29 T C -0.603 174.095 174.700 -0.003 0.000 1.019 29 T CA -0.866 61.232 62.100 -0.003 0.000 1.010 29 T CB 1.893 70.760 68.868 -0.001 0.000 1.022 29 T HN 0.657 nan 8.240 nan 0.000 0.466 30 L N 3.706 124.929 121.223 0.000 0.000 2.275 30 L HA 0.536 4.876 4.340 0.000 0.000 0.288 30 L C 0.627 177.499 176.870 0.002 0.000 1.046 30 L CA -0.123 54.718 54.840 0.002 0.000 0.805 30 L CB 1.059 43.121 42.059 0.004 0.000 1.193 30 L HN 0.686 nan 8.230 nan 0.000 0.426 31 V N 2.392 122.307 119.914 0.003 0.000 2.436 31 V HA 0.244 4.364 4.120 0.000 0.000 0.240 31 V C 0.654 176.750 176.094 0.003 0.000 1.040 31 V CA 1.143 63.444 62.300 0.002 0.000 1.052 31 V CB -0.063 31.760 31.823 0.001 0.000 0.707 31 V HN 0.911 nan 8.190 nan 0.000 0.469 32 S N -0.903 114.799 115.700 0.005 0.000 2.537 32 S HA 0.830 5.300 4.470 0.000 0.000 0.270 32 S C -0.895 173.710 174.600 0.009 0.000 1.142 32 S CA -0.144 58.060 58.200 0.006 0.000 0.870 32 S CB 2.150 65.352 63.200 0.004 0.000 1.112 32 S HN 0.713 nan 8.310 nan 0.000 0.466 33 A N 0.927 123.753 122.820 0.009 0.000 2.356 33 A HA 1.013 5.333 4.320 0.000 0.000 0.310 33 A C -0.168 177.422 177.584 0.011 0.000 1.075 33 A CA -0.425 51.619 52.037 0.013 0.000 0.746 33 A CB 1.156 20.163 19.000 0.012 0.000 1.221 33 A HN 2.037 nan 8.150 nan 0.000 0.443 34 A N 2.547 125.376 122.820 0.015 0.000 2.594 34 A HA 0.910 5.230 4.320 0.000 0.000 0.291 34 A C -3.132 174.463 177.584 0.018 0.000 1.105 34 A CA -1.759 50.285 52.037 0.013 0.000 0.694 34 A CB 0.870 19.876 19.000 0.010 0.000 1.291 34 A HN 0.495 nan 8.150 nan 0.000 0.410 35 P HA 0.234 nan 4.420 nan 0.000 0.257 35 P C 0.981 178.299 177.300 0.031 0.000 1.189 35 P CA 2.419 65.530 63.100 0.019 0.000 0.780 35 P CB 0.210 31.919 31.700 0.016 0.000 0.772 36 G N 2.218 111.040 108.800 0.035 0.000 2.168 36 G HA2 -0.296 3.664 3.960 0.000 0.000 0.263 36 G HA3 -0.296 3.664 3.960 0.000 0.000 0.263 36 G C 0.118 175.068 174.900 0.083 0.000 0.977 36 G CA 0.323 45.455 45.100 0.054 0.000 0.659 36 G HN 0.670 nan 8.290 nan 0.000 0.533 37 K N -0.370 120.069 120.400 0.066 0.000 2.535 37 K HA 0.636 4.956 4.320 0.000 0.000 0.250 37 K C -1.186 175.444 176.600 0.050 0.000 0.948 37 K CA -0.730 55.603 56.287 0.077 0.000 0.796 37 K CB 2.300 34.832 32.500 0.053 0.000 1.216 37 K HN 0.128 nan 8.250 nan 0.000 0.432 38 V N 5.711 125.658 119.914 0.055 0.000 2.638 38 V HA 0.514 4.634 4.120 0.000 0.000 0.306 38 V C -0.687 175.427 176.094 0.034 0.000 1.052 38 V CA -0.766 61.556 62.300 0.037 0.000 0.885 38 V CB 1.859 33.702 31.823 0.034 0.000 0.999 38 V HN 0.685 nan 8.190 nan 0.000 0.424 39 I N 3.935 124.518 120.570 0.021 0.000 2.389 39 I HA 0.569 4.739 4.170 0.000 0.000 0.288 39 I C -0.412 175.710 176.117 0.009 0.000 0.999 39 I CA -0.123 61.187 61.300 0.016 0.000 1.129 39 I CB 1.644 39.649 38.000 0.009 0.000 1.288 39 I HN 0.538 nan 8.210 nan 0.000 0.444 40 C N 4.262 123.566 119.300 0.006 0.000 2.771 40 C HA 0.632 5.092 4.460 0.000 0.000 0.333 40 C C -0.115 174.871 174.990 -0.007 0.000 1.267 40 C CA -0.525 58.492 59.018 -0.001 0.000 1.721 40 C CB 2.134 29.872 27.740 -0.004 0.000 2.222 40 C HN 0.708 nan 8.230 nan 0.000 0.485 41 E N 0.437 120.630 120.200 -0.012 0.000 2.393 41 E HA 0.677 5.027 4.350 0.000 0.000 0.273 41 E C -1.284 175.297 176.600 -0.031 0.000 0.918 41 E CA -0.537 55.852 56.400 -0.018 0.000 0.773 41 E CB 2.372 32.066 29.700 -0.010 0.000 1.275 41 E HN 0.572 nan 8.360 nan 0.000 0.451 42 M N 1.678 121.253 119.600 -0.042 0.000 2.365 42 M HA 0.278 4.758 4.480 0.000 0.000 0.287 42 M C -1.935 174.335 176.300 -0.050 0.000 1.154 42 M CA -0.642 54.616 55.300 -0.069 0.000 0.941 42 M CB 2.184 34.694 32.600 -0.151 0.000 1.704 42 M HN 0.327 nan 8.290 nan 0.000 0.479 43 K N 3.766 124.156 120.400 -0.018 0.000 2.248 43 K HA 0.421 4.741 4.320 0.000 0.000 0.281 43 K C -1.151 175.482 176.600 0.055 0.000 1.054 43 K CA -0.467 55.831 56.287 0.019 0.000 0.903 43 K CB 0.935 33.460 32.500 0.041 0.000 1.077 43 K HN 0.620 nan 8.250 nan 0.000 0.474 44 V N 5.307 125.254 119.914 0.054 0.000 2.434 44 V HA -0.034 4.086 4.120 0.000 0.000 0.281 44 V C 0.349 176.575 176.094 0.220 0.000 1.005 44 V CA 0.573 62.959 62.300 0.143 0.000 1.089 44 V CB -0.191 31.683 31.823 0.085 0.000 0.978 44 V HN 0.825 nan 8.190 nan 0.000 0.474 45 E N 2.835 123.281 120.200 0.410 0.000 2.259 45 E HA 0.263 4.613 4.350 0.000 0.000 0.257 45 E C 0.930 177.521 176.600 -0.015 0.000 0.998 45 E CA -0.684 55.776 56.400 0.102 0.000 0.866 45 E CB 1.578 31.272 29.700 -0.009 0.000 1.220 45 E HN 0.701 nan 8.360 nan 0.000 0.415 46 E N 1.351 121.519 120.200 -0.054 0.000 2.114 46 E HA -0.295 4.055 4.350 0.000 0.000 0.199 46 E C 1.536 178.075 176.600 -0.102 0.000 1.008 46 E CA 2.071 58.440 56.400 -0.052 0.000 0.810 46 E CB 0.023 29.695 29.700 -0.047 0.000 0.739 46 E HN 0.585 nan 8.360 nan 0.000 0.456 47 E N -0.928 119.133 120.200 -0.232 0.000 2.396 47 E HA -0.219 4.131 4.350 0.000 0.000 0.200 47 E C 1.125 177.574 176.600 -0.252 0.000 1.023 47 E CA 1.562 57.796 56.400 -0.277 0.000 0.857 47 E CB -0.353 29.132 29.700 -0.358 0.000 0.775 47 E HN 0.593 nan 8.360 nan 0.000 0.525 48 H N 0.406 119.476 119.070 0.001 0.000 2.586 48 H HA 0.129 4.685 4.556 0.000 0.000 0.273 48 H C 0.412 175.776 175.328 0.059 0.000 0.997 48 H CA 0.448 56.505 56.048 0.015 0.000 1.177 48 H CB 0.674 30.445 29.762 0.015 0.000 1.471 48 H HN 0.208 nan 8.280 nan 0.000 0.538 49 T N -0.654 113.982 114.554 0.137 0.000 2.944 49 T HA 0.285 4.635 4.350 0.000 0.000 0.284 49 T C 0.486 175.285 174.700 0.166 0.000 1.010 49 T CA -1.100 61.081 62.100 0.133 0.000 1.025 49 T CB 2.033 70.948 68.868 0.078 0.000 1.079 49 T HN 0.275 nan 8.240 nan 0.000 0.516 50 N N 0.304 119.086 118.700 0.137 0.000 2.566 50 N HA 0.527 5.267 4.740 0.000 0.000 0.299 50 N C 1.362 176.907 175.510 0.058 0.000 1.277 50 N CA -0.487 52.639 53.050 0.127 0.000 0.965 50 N CB -0.220 38.219 38.487 -0.080 0.000 1.142 50 N HN 0.724 nan 8.380 nan 0.000 0.596 51 A N -0.633 122.206 122.820 0.030 0.000 2.121 51 A HA -0.008 4.312 4.320 0.000 0.000 0.218 51 A C 1.647 179.232 177.584 0.002 0.000 1.154 51 A CA 1.175 53.222 52.037 0.017 0.000 0.679 51 A CB -1.164 17.841 19.000 0.010 0.000 0.795 51 A HN 0.718 nan 8.150 nan 0.000 0.458 52 I N -5.358 115.206 120.570 -0.010 0.000 3.904 52 I HA 0.523 4.693 4.170 0.000 0.000 0.333 52 I C 1.032 177.147 176.117 -0.003 0.000 1.361 52 I CA 0.474 61.767 61.300 -0.012 0.000 1.116 52 I CB -0.014 37.971 38.000 -0.025 0.000 1.028 52 I HN 0.254 nan 8.210 nan 0.000 0.398 53 G N 1.958 110.764 108.800 0.009 0.000 2.143 53 G HA2 -0.276 3.684 3.960 0.000 0.000 0.249 53 G HA3 -0.276 3.684 3.960 0.000 0.000 0.249 53 G C 0.254 175.169 174.900 0.025 0.000 0.981 53 G CA 0.457 45.568 45.100 0.018 0.000 0.665 53 G HN 0.760 nan 8.290 nan 0.000 0.528 54 T N -2.194 112.372 114.554 0.020 0.000 2.949 54 T HA 0.719 5.069 4.350 0.000 0.000 0.287 54 T C 0.330 175.061 174.700 0.050 0.000 1.034 54 T CA -0.577 61.539 62.100 0.027 0.000 1.018 54 T CB 2.286 71.157 68.868 0.006 0.000 1.135 54 T HN 1.196 nan 8.240 nan 0.000 0.532 55 L N 2.230 123.493 121.223 0.066 0.000 2.559 55 L HA 0.192 4.532 4.340 0.000 0.000 0.274 55 L C 0.313 177.252 176.870 0.114 0.000 1.205 55 L CA 0.298 55.201 54.840 0.105 0.000 0.907 55 L CB -0.718 41.395 42.059 0.090 0.000 1.153 55 L HN 0.886 nan 8.230 nan 0.000 0.490 56 H N 3.479 122.585 119.070 0.059 0.000 2.886 56 H HA 0.227 4.783 4.556 0.000 0.000 0.329 56 H C 1.314 176.673 175.328 0.053 0.000 1.044 56 H CA 0.771 56.843 56.048 0.039 0.000 1.456 56 H CB 1.248 31.043 29.762 0.053 0.000 1.464 56 H HN 0.871 nan 8.280 nan 0.000 0.573 57 G N 2.970 111.752 108.800 -0.030 0.000 2.462 57 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 57 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 57 G C 1.647 176.741 174.900 0.322 0.000 1.121 57 G CA 0.562 45.693 45.100 0.051 0.000 0.758 57 G HN 0.763 nan 8.290 nan 0.000 0.559 58 G N 0.427 109.546 108.800 0.532 0.000 2.421 58 G HA2 -0.031 3.929 3.960 0.000 0.000 0.217 58 G HA3 -0.031 3.929 3.960 0.000 0.000 0.217 58 G C 1.647 176.687 174.900 0.234 0.000 1.143 58 G CA 0.845 46.146 45.100 0.335 0.000 0.784 58 G HN 0.381 nan 8.290 nan 0.000 0.541 59 L N 1.076 122.435 121.223 0.226 0.000 2.072 59 L HA 0.074 4.414 4.340 0.000 0.000 0.205 59 L C 2.828 179.776 176.870 0.129 0.000 1.079 59 L CA 2.209 57.136 54.840 0.144 0.000 0.752 59 L CB -1.036 41.097 42.059 0.123 0.000 0.906 59 L HN 0.143 nan 8.230 nan 0.000 0.436 60 T N 0.142 114.802 114.554 0.177 0.000 2.665 60 T HA -0.237 4.113 4.350 0.000 0.000 0.268 60 T C 1.904 176.662 174.700 0.096 0.000 1.035 60 T CA 1.622 63.810 62.100 0.147 0.000 1.151 60 T CB -0.581 68.446 68.868 0.265 0.000 0.862 60 T HN 0.533 nan 8.240 nan 0.000 0.438 61 A N 1.116 124.021 122.820 0.141 0.000 1.902 61 A HA -0.123 4.197 4.320 0.000 0.000 0.217 61 A C 2.572 180.175 177.584 0.031 0.000 1.181 61 A CA 2.089 54.166 52.037 0.068 0.000 0.623 61 A CB -1.204 17.859 19.000 0.105 0.000 0.818 61 A HN 0.487 nan 8.150 nan 0.000 0.443 62 T N 0.482 115.088 114.554 0.086 0.000 2.746 62 T HA -0.082 4.268 4.350 0.000 0.000 0.267 62 T C 1.805 176.530 174.700 0.042 0.000 1.039 62 T CA 1.445 63.604 62.100 0.097 0.000 1.142 62 T CB -0.386 68.594 68.868 0.187 0.000 0.866 62 T HN 0.364 nan 8.240 nan 0.000 0.444 63 L N 0.594 121.833 121.223 0.027 0.000 2.012 63 L HA -0.111 4.229 4.340 0.000 0.000 0.210 63 L C 2.690 179.557 176.870 -0.005 0.000 1.073 63 L CA 0.998 55.840 54.840 0.004 0.000 0.748 63 L CB -0.776 41.280 42.059 -0.005 0.000 0.891 63 L HN 0.123 nan 8.230 nan 0.000 0.431 64 V N -0.032 119.868 119.914 -0.023 0.000 2.282 64 V HA -0.359 3.761 4.120 0.000 0.000 0.249 64 V C 2.330 178.382 176.094 -0.070 0.000 1.057 64 V CA 2.235 64.507 62.300 -0.047 0.000 1.032 64 V CB -0.511 31.264 31.823 -0.081 0.000 0.645 64 V HN 0.541 nan 8.190 nan 0.000 0.447 65 D N -0.061 120.256 120.400 -0.139 0.000 2.084 65 D HA -0.171 4.469 4.640 0.000 0.000 0.194 65 D C 2.047 178.357 176.300 0.016 0.000 0.990 65 D CA 1.803 55.673 54.000 -0.217 0.000 0.826 65 D CB -0.356 40.331 40.800 -0.189 0.000 0.971 65 D HN 0.498 nan 8.370 nan 0.000 0.453 66 N N -0.430 118.287 118.700 0.028 0.000 2.171 66 N HA -0.091 4.649 4.740 0.000 0.000 0.184 66 N C 1.836 177.377 175.510 0.051 0.000 1.021 66 N CA 0.491 53.572 53.050 0.053 0.000 0.854 66 N CB 0.263 38.776 38.487 0.042 0.000 0.994 66 N HN 0.205 nan 8.380 nan 0.000 0.426 67 I N 1.167 121.760 120.570 0.039 0.000 2.353 67 I HA -0.153 4.017 4.170 0.000 0.000 0.248 67 I C 2.667 178.816 176.117 0.054 0.000 1.119 67 I CA 1.020 62.343 61.300 0.037 0.000 1.417 67 I CB -1.519 36.496 38.000 0.025 0.000 1.078 67 I HN 0.117 nan 8.210 nan 0.000 0.421 68 S N 0.192 115.939 115.700 0.078 0.000 2.383 68 S HA -0.152 4.319 4.470 0.000 0.000 0.227 68 S C 1.992 176.642 174.600 0.082 0.000 1.026 68 S CA 1.664 59.922 58.200 0.097 0.000 0.981 68 S CB -1.049 62.255 63.200 0.174 0.000 0.818 68 S HN 0.402 nan 8.310 nan 0.000 0.472 69 T N 2.693 117.310 114.554 0.104 0.000 2.788 69 T HA 0.025 4.375 4.350 0.000 0.000 0.268 69 T C 1.820 176.541 174.700 0.035 0.000 1.044 69 T CA 1.729 63.867 62.100 0.062 0.000 1.139 69 T CB -0.466 68.453 68.868 0.085 0.000 0.867 69 T HN 0.403 nan 8.240 nan 0.000 0.454 70 M N 1.049 120.672 119.600 0.038 0.000 2.080 70 M HA -0.100 4.380 4.480 0.000 0.000 0.260 70 M C 2.843 179.157 176.300 0.024 0.000 1.068 70 M CA 1.727 57.044 55.300 0.027 0.000 1.109 70 M CB -0.539 32.077 32.600 0.027 0.000 1.342 70 M HN 0.310 nan 8.290 nan 0.000 0.405 71 A N 0.435 123.274 122.820 0.031 0.000 1.940 71 A HA -0.152 4.168 4.320 0.000 0.000 0.219 71 A C 2.122 179.718 177.584 0.019 0.000 1.176 71 A CA 1.520 53.577 52.037 0.033 0.000 0.631 71 A CB -0.970 18.059 19.000 0.047 0.000 0.814 71 A HN 0.473 nan 8.150 nan 0.000 0.446 72 L N -0.769 120.457 121.223 0.006 0.000 2.093 72 L HA -0.143 4.197 4.340 0.000 0.000 0.208 72 L C 2.445 179.309 176.870 -0.010 0.000 1.085 72 L CA 0.841 55.673 54.840 -0.013 0.000 0.755 72 L CB -0.454 41.582 42.059 -0.038 0.000 0.904 72 L HN 0.379 nan 8.230 nan 0.000 0.435 73 L N -1.061 120.160 121.223 -0.002 0.000 2.127 73 L HA -0.228 4.112 4.340 0.000 0.000 0.211 73 L C 1.725 178.596 176.870 0.002 0.000 1.089 73 L CA 0.642 55.481 54.840 -0.001 0.000 0.757 73 L CB -0.522 41.540 42.059 0.004 0.000 0.899 73 L HN 0.363 nan 8.230 nan 0.000 0.434 74 C N 0.452 119.756 119.300 0.007 0.000 2.305 74 C HA 0.166 4.626 4.460 0.000 0.000 0.361 74 C C 1.344 176.340 174.990 0.010 0.000 1.312 74 C CA -0.357 58.667 59.018 0.010 0.000 1.705 74 C CB -1.920 25.829 27.740 0.015 0.000 1.882 74 C HN 0.463 nan 8.230 nan 0.000 0.587 75 T N -3.870 110.686 114.554 0.004 0.000 2.940 75 T HA 0.345 4.695 4.350 0.000 0.000 0.288 75 T C 0.964 175.663 174.700 -0.000 0.000 1.045 75 T CA -0.385 61.717 62.100 0.004 0.000 1.018 75 T CB 1.410 70.278 68.868 0.001 0.000 1.151 75 T HN 0.071 nan 8.240 nan 0.000 0.529 76 E N 0.368 120.568 120.200 0.001 0.000 2.070 76 E HA -0.181 4.169 4.350 0.000 0.000 0.197 76 E C 2.138 178.734 176.600 -0.007 0.000 1.004 76 E CA 1.334 57.733 56.400 -0.002 0.000 0.805 76 E CB -0.235 29.465 29.700 -0.000 0.000 0.744 76 E HN 0.697 nan 8.360 nan 0.000 0.451 77 R N -0.272 120.221 120.500 -0.011 0.000 2.073 77 R HA -0.132 4.208 4.340 0.000 0.000 0.234 77 R C 1.508 177.795 176.300 -0.020 0.000 1.134 77 R CA 2.028 58.117 56.100 -0.019 0.000 0.952 77 R CB -0.569 29.715 30.300 -0.026 0.000 0.850 77 R HN 0.309 nan 8.270 nan 0.000 0.433 78 G N -1.549 107.240 108.800 -0.018 0.000 2.155 78 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 78 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 78 G C 0.005 174.892 174.900 -0.023 0.000 0.983 78 G CA 0.351 45.441 45.100 -0.016 0.000 0.676 78 G HN 0.721 nan 8.290 nan 0.000 0.528 79 A N 0.501 123.300 122.820 -0.036 0.000 2.320 79 A HA 0.760 5.080 4.320 0.000 0.000 0.287 79 A C -0.156 177.398 177.584 -0.051 0.000 1.181 79 A CA -0.757 51.252 52.037 -0.047 0.000 0.831 79 A CB 0.996 19.955 19.000 -0.067 0.000 1.102 79 A HN 0.123 nan 8.150 nan 0.000 0.513 80 P HA 0.094 nan 4.420 nan 0.000 0.227 80 P C 0.967 178.234 177.300 -0.054 0.000 1.161 80 P CA 1.304 64.384 63.100 -0.033 0.000 0.788 80 P CB -0.052 31.642 31.700 -0.010 0.000 0.822 81 G N 0.079 108.839 108.800 -0.066 0.000 2.804 81 G HA2 -0.082 3.878 3.960 0.000 0.000 0.230 81 G HA3 -0.082 3.878 3.960 0.000 0.000 0.230 81 G C -0.401 174.480 174.900 -0.031 0.000 1.386 81 G CA -0.133 44.919 45.100 -0.080 0.000 0.875 81 G HN 0.478 nan 8.290 nan 0.000 0.557 82 V N -3.169 116.741 119.914 -0.007 0.000 2.680 82 V HA 0.858 4.978 4.120 0.000 0.000 0.309 82 V C 0.537 176.646 176.094 0.025 0.000 1.052 82 V CA -0.061 62.258 62.300 0.031 0.000 0.908 82 V CB 1.646 33.504 31.823 0.058 0.000 1.001 82 V HN 1.562 nan 8.190 nan 0.000 0.431 83 S N 2.737 118.484 115.700 0.079 0.000 2.549 83 S HA 0.320 4.790 4.470 0.000 0.000 0.286 83 S C 0.817 175.457 174.600 0.065 0.000 1.314 83 S CA -0.165 58.119 58.200 0.139 0.000 1.062 83 S CB 1.389 64.763 63.200 0.290 0.000 0.865 83 S HN 0.773 nan 8.310 nan 0.000 0.498 84 V N 1.703 121.639 119.914 0.037 0.000 2.854 84 V HA 0.236 4.356 4.120 0.000 0.000 0.236 84 V C 0.318 176.438 176.094 0.044 0.000 1.157 84 V CA 0.717 63.027 62.300 0.017 0.000 1.187 84 V CB 0.077 31.889 31.823 -0.019 0.000 0.949 84 V HN 0.705 nan 8.190 nan 0.000 0.488 85 D N 0.014 120.459 120.400 0.075 0.000 2.934 85 D HA 0.560 5.200 4.640 0.000 0.000 0.230 85 D C -1.208 175.182 176.300 0.151 0.000 1.204 85 D CA -0.131 53.922 54.000 0.088 0.000 0.873 85 D CB 2.841 43.686 40.800 0.074 0.000 1.645 85 D HN 0.111 nan 8.370 nan 0.000 0.502 86 M N 2.386 122.048 119.600 0.103 0.000 2.386 86 M HA 0.331 4.811 4.480 0.000 0.000 0.293 86 M C -2.025 174.295 176.300 0.034 0.000 1.120 86 M CA -0.521 54.823 55.300 0.074 0.000 0.909 86 M CB 2.226 34.806 32.600 -0.034 0.000 1.661 86 M HN 0.346 nan 8.290 nan 0.000 0.452 87 N N 3.637 122.350 118.700 0.022 0.000 2.265 87 N HA 0.822 5.562 4.740 0.000 0.000 0.300 87 N C -1.879 173.604 175.510 -0.046 0.000 1.148 87 N CA -0.675 52.377 53.050 0.003 0.000 0.772 87 N CB 1.804 40.299 38.487 0.015 0.000 1.434 87 N HN 0.528 nan 8.380 nan 0.000 0.481 88 I N -0.105 120.416 120.570 -0.081 0.000 2.619 88 I HA 0.416 4.586 4.170 0.000 0.000 0.292 88 I C -0.791 175.149 176.117 -0.294 0.000 1.100 88 I CA -0.390 60.764 61.300 -0.244 0.000 1.043 88 I CB 2.530 40.298 38.000 -0.387 0.000 1.239 88 I HN 0.541 nan 8.210 nan 0.000 0.420 89 T N 4.513 118.869 114.554 -0.330 0.000 2.792 89 T HA 0.538 4.888 4.350 0.000 0.000 0.280 89 T C -1.122 173.408 174.700 -0.284 0.000 0.990 89 T CA -0.451 61.531 62.100 -0.196 0.000 0.960 89 T CB 0.559 69.385 68.868 -0.070 0.000 0.939 89 T HN 0.192 nan 8.240 nan 0.000 0.439 90 Y N 2.618 122.922 120.300 0.007 0.000 2.417 90 Y HA 0.393 4.943 4.550 0.000 0.000 0.336 90 Y C 1.081 176.984 175.900 0.004 0.000 0.961 90 Y CA -0.697 57.406 58.100 0.005 0.000 1.215 90 Y CB 1.110 39.570 38.460 0.000 0.000 1.120 90 Y HN 0.615 nan 8.280 nan 0.000 0.499 91 M N 0.994 120.658 119.600 0.106 0.000 2.552 91 M HA 0.081 4.561 4.480 0.000 0.000 0.264 91 M C 0.064 176.401 176.300 0.062 0.000 1.159 91 M CA 0.486 55.825 55.300 0.066 0.000 1.176 91 M CB 0.643 33.262 32.600 0.032 0.000 1.327 91 M HN 0.583 nan 8.290 nan 0.000 0.481 92 S N -0.197 115.544 115.700 0.069 0.000 2.541 92 S HA 0.619 5.089 4.470 0.000 0.000 0.271 92 S C -2.966 171.671 174.600 0.062 0.000 1.133 92 S CA -1.426 56.805 58.200 0.053 0.000 0.876 92 S CB 1.417 64.639 63.200 0.035 0.000 1.105 92 S HN -0.097 nan 8.310 nan 0.000 0.470 93 P HA 0.445 nan 4.420 nan 0.000 0.271 93 P C -0.917 176.407 177.300 0.040 0.000 1.218 93 P CA -0.269 62.855 63.100 0.040 0.000 0.780 93 P CB 0.643 32.355 31.700 0.020 0.000 0.901 94 A N 3.200 126.047 122.820 0.045 0.000 2.271 94 A HA 0.455 4.775 4.320 0.000 0.000 0.317 94 A C 0.177 177.784 177.584 0.037 0.000 1.245 94 A CA -0.637 51.423 52.037 0.039 0.000 0.857 94 A CB 0.453 19.478 19.000 0.042 0.000 1.175 94 A HN 0.314 nan 8.150 nan 0.000 0.512 95 K N 1.451 121.869 120.400 0.031 0.000 2.098 95 K HA 0.314 4.634 4.320 0.000 0.000 0.257 95 K C -0.122 176.501 176.600 0.037 0.000 0.999 95 K CA -0.894 55.411 56.287 0.030 0.000 0.924 95 K CB 1.267 33.780 32.500 0.022 0.000 1.028 95 K HN 0.626 nan 8.250 nan 0.000 0.466 96 L N 1.165 122.411 121.223 0.038 0.000 2.615 96 L HA 0.013 4.353 4.340 0.000 0.000 0.284 96 L C 1.172 178.064 176.870 0.037 0.000 1.237 96 L CA 2.160 57.026 54.840 0.043 0.000 0.905 96 L CB -0.403 41.676 42.059 0.033 0.000 1.149 96 L HN 0.984 nan 8.230 nan 0.000 0.499 97 G N 2.458 111.285 108.800 0.045 0.000 2.199 97 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 97 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 97 G C 0.340 175.259 174.900 0.030 0.000 0.982 97 G CA 0.334 45.455 45.100 0.036 0.000 0.632 97 G HN 0.857 nan 8.290 nan 0.000 0.529 98 E N 1.307 121.525 120.200 0.030 0.000 2.316 98 E HA 0.337 4.687 4.350 0.000 0.000 0.275 98 E C -0.612 175.998 176.600 0.017 0.000 1.029 98 E CA -0.508 55.905 56.400 0.022 0.000 0.871 98 E CB 0.319 30.032 29.700 0.022 0.000 1.022 98 E HN 0.266 nan 8.360 nan 0.000 0.418 99 D N 4.733 125.140 120.400 0.011 0.000 2.264 99 D HA 0.236 4.876 4.640 0.000 0.000 0.250 99 D C 0.139 176.439 176.300 -0.000 0.000 1.113 99 D CA -0.063 53.940 54.000 0.004 0.000 0.871 99 D CB 0.890 41.693 40.800 0.004 0.000 1.167 99 D HN 0.420 nan 8.370 nan 0.000 0.447 100 I N -1.503 119.061 120.570 -0.009 0.000 2.740 100 I HA 0.620 4.790 4.170 0.000 0.000 0.303 100 I C -0.867 175.244 176.117 -0.011 0.000 1.044 100 I CA -0.989 60.305 61.300 -0.009 0.000 1.064 100 I CB 2.053 40.045 38.000 -0.012 0.000 1.249 100 I HN -0.079 nan 8.210 nan 0.000 0.433 101 V N 5.247 125.157 119.914 -0.006 0.000 2.555 101 V HA 0.495 4.615 4.120 0.000 0.000 0.302 101 V C -0.285 175.808 176.094 -0.002 0.000 1.038 101 V CA -0.405 61.892 62.300 -0.004 0.000 0.887 101 V CB 1.645 33.468 31.823 -0.000 0.000 0.991 101 V HN 0.541 nan 8.190 nan 0.000 0.434 102 I N 3.216 123.785 120.570 -0.001 0.000 2.382 102 I HA 0.456 4.626 4.170 0.000 0.000 0.285 102 I C 0.057 176.184 176.117 0.018 0.000 1.007 102 I CA 0.080 61.383 61.300 0.005 0.000 1.142 102 I CB 1.885 39.883 38.000 -0.003 0.000 1.289 102 I HN 0.516 nan 8.210 nan 0.000 0.453 103 T N 5.523 120.095 114.554 0.031 0.000 2.791 103 T HA 0.754 5.104 4.350 0.000 0.000 0.288 103 T C -0.205 174.550 174.700 0.092 0.000 0.999 103 T CA -0.589 61.541 62.100 0.050 0.000 0.952 103 T CB 1.250 70.142 68.868 0.039 0.000 0.938 103 T HN 0.611 nan 8.240 nan 0.000 0.444 104 A N 3.890 126.769 122.820 0.098 0.000 2.330 104 A HA 0.829 5.149 4.320 0.000 0.000 0.327 104 A C -0.510 177.185 177.584 0.185 0.000 1.155 104 A CA -0.813 51.292 52.037 0.113 0.000 0.803 104 A CB 0.426 19.467 19.000 0.067 0.000 1.208 104 A HN 1.087 nan 8.150 nan 0.000 0.477 105 H N -1.301 117.786 119.070 0.029 0.000 2.980 105 H HA 0.696 5.252 4.556 0.000 0.000 0.367 105 H C -1.385 173.966 175.328 0.037 0.000 1.206 105 H CA -1.223 54.842 56.048 0.028 0.000 1.126 105 H CB 1.213 30.988 29.762 0.021 0.000 1.838 105 H HN 0.337 nan 8.280 nan 0.000 0.552 106 V N 3.401 123.347 119.914 0.054 0.000 2.461 106 V HA 0.017 4.137 4.120 0.000 0.000 0.275 106 V C 1.076 177.187 176.094 0.028 0.000 1.047 106 V CA -0.256 62.049 62.300 0.007 0.000 0.955 106 V CB 0.602 32.448 31.823 0.039 0.000 0.988 106 V HN 0.761 nan 8.190 nan 0.000 0.471 107 L N 3.370 124.587 121.223 -0.010 0.000 2.168 107 L HA 0.228 4.568 4.340 0.000 0.000 0.203 107 L C 0.894 177.806 176.870 0.071 0.000 1.078 107 L CA 0.816 55.673 54.840 0.030 0.000 0.780 107 L CB -0.001 42.053 42.059 -0.008 0.000 0.939 107 L HN 0.695 nan 8.230 nan 0.000 0.451 108 K N 0.185 120.665 120.400 0.133 0.000 2.589 108 K HA 0.310 4.630 4.320 0.000 0.000 0.265 108 K C -1.746 174.987 176.600 0.222 0.000 0.935 108 K CA -0.658 55.723 56.287 0.157 0.000 0.850 108 K CB 1.510 34.079 32.500 0.116 0.000 1.372 108 K HN 0.067 nan 8.250 nan 0.000 0.420 109 Q N 1.910 121.789 119.800 0.131 0.000 2.423 109 Q HA 0.771 5.111 4.340 0.000 0.000 0.278 109 Q C -0.660 175.387 176.000 0.078 0.000 1.097 109 Q CA -1.287 54.573 55.803 0.094 0.000 0.809 109 Q CB 2.504 31.247 28.738 0.008 0.000 1.391 109 Q HN 0.678 nan 8.270 nan 0.000 0.428 110 G N 0.852 109.687 108.800 0.059 0.000 3.212 110 G HA2 0.261 4.221 3.960 0.000 0.000 0.188 110 G HA3 0.261 4.221 3.960 0.000 0.000 0.188 110 G C -0.094 174.802 174.900 -0.006 0.000 1.254 110 G CA -0.755 44.370 45.100 0.043 0.000 0.957 110 G HN 0.557 nan 8.290 nan 0.000 0.596 111 K N -0.976 119.421 120.400 -0.005 0.000 2.057 111 K HA -0.040 4.280 4.320 0.000 0.000 0.206 111 K C 2.234 178.792 176.600 -0.070 0.000 1.050 111 K CA 2.008 58.278 56.287 -0.028 0.000 0.935 111 K CB -0.062 32.431 32.500 -0.011 0.000 0.715 111 K HN 0.531 nan 8.250 nan 0.000 0.439 112 T N -2.778 111.733 114.554 -0.071 0.000 2.986 112 T HA 0.288 4.638 4.350 0.000 0.000 0.264 112 T C 0.304 174.901 174.700 -0.172 0.000 0.964 112 T CA -0.449 61.566 62.100 -0.142 0.000 0.895 112 T CB 0.268 69.112 68.868 -0.039 0.000 1.163 112 T HN -0.119 nan 8.240 nan 0.000 0.517 113 L N 1.664 122.801 121.223 -0.144 0.000 2.386 113 L HA 0.875 5.215 4.340 0.000 0.000 0.271 113 L C -0.608 176.016 176.870 -0.410 0.000 0.993 113 L CA -1.321 53.335 54.840 -0.307 0.000 0.819 113 L CB 2.147 44.013 42.059 -0.321 0.000 1.294 113 L HN 0.232 nan 8.230 nan 0.000 0.414 114 A N 2.536 125.015 122.820 -0.570 0.000 2.386 114 A HA 0.906 5.226 4.320 0.000 0.000 0.311 114 A C -1.443 175.743 177.584 -0.663 0.000 1.068 114 A CA -0.337 51.443 52.037 -0.429 0.000 0.743 114 A CB 1.029 19.884 19.000 -0.240 0.000 1.258 114 A HN 0.478 nan 8.150 nan 0.000 0.429 115 F N 0.400 120.302 119.950 -0.080 0.000 2.540 115 F HA 0.723 5.250 4.527 0.000 0.000 0.317 115 F C 0.547 176.288 175.800 -0.100 0.000 1.104 115 F CA -0.270 57.682 58.000 -0.081 0.000 0.913 115 F CB 2.945 41.911 39.000 -0.056 0.000 1.170 115 F HN 0.478 nan 8.300 nan 0.000 0.450 116 T N 1.197 115.785 114.554 0.056 0.000 2.916 116 T HA 0.558 4.908 4.350 0.000 0.000 0.305 116 T C -1.383 173.278 174.700 -0.065 0.000 1.119 116 T CA -0.707 61.366 62.100 -0.044 0.000 1.008 116 T CB 2.063 70.910 68.868 -0.036 0.000 1.129 116 T HN 0.581 nan 8.240 nan 0.000 0.480 117 S N 1.371 116.940 115.700 -0.219 0.000 2.542 117 S HA 0.875 5.345 4.470 0.000 0.000 0.293 117 S C -1.482 173.071 174.600 -0.078 0.000 1.089 117 S CA -0.453 57.653 58.200 -0.158 0.000 0.961 117 S CB 1.127 64.208 63.200 -0.199 0.000 1.062 117 S HN 0.509 nan 8.310 nan 0.000 0.483 118 V N 3.490 123.404 119.914 0.000 0.000 2.686 118 V HA 0.508 4.628 4.120 0.000 0.000 0.306 118 V C -1.413 174.697 176.094 0.027 0.000 1.065 118 V CA -0.866 61.454 62.300 0.033 0.000 0.894 118 V CB 2.223 34.054 31.823 0.015 0.000 1.004 118 V HN 0.849 nan 8.190 nan 0.000 0.424 119 D N 3.387 123.814 120.400 0.045 0.000 2.256 119 D HA 0.723 5.363 4.640 0.000 0.000 0.246 119 D C -0.859 175.447 176.300 0.010 0.000 1.042 119 D CA -0.214 53.799 54.000 0.022 0.000 0.841 119 D CB 2.162 42.983 40.800 0.034 0.000 1.223 119 D HN 0.231 nan 8.370 nan 0.000 0.470 120 L N 1.414 122.634 121.223 -0.005 0.000 2.322 120 L HA 0.573 4.913 4.340 0.000 0.000 0.281 120 L C 0.394 177.265 176.870 0.003 0.000 1.014 120 L CA -0.216 54.623 54.840 -0.002 0.000 0.815 120 L CB 2.091 44.148 42.059 -0.004 0.000 1.247 120 L HN 0.194 nan 8.230 nan 0.000 0.421 121 T N 1.957 116.514 114.554 0.005 0.000 2.912 121 T HA 0.274 4.624 4.350 0.000 0.000 0.299 121 T C -0.740 173.964 174.700 0.006 0.000 1.052 121 T CA -0.683 61.420 62.100 0.006 0.000 0.996 121 T CB 1.514 70.385 68.868 0.005 0.000 1.070 121 T HN 0.546 nan 8.240 nan 0.000 0.465 122 N N 2.907 121.612 118.700 0.008 0.000 2.452 122 N HA 0.048 4.788 4.740 0.000 0.000 0.266 122 N C 1.152 176.665 175.510 0.005 0.000 1.209 122 N CA 0.229 53.284 53.050 0.008 0.000 0.929 122 N CB 0.982 39.476 38.487 0.010 0.000 1.063 122 N HN 0.640 nan 8.380 nan 0.000 0.472 123 K N 3.618 124.021 120.400 0.004 0.000 2.063 123 K HA -0.172 4.148 4.320 0.000 0.000 0.208 123 K C 1.583 178.185 176.600 0.003 0.000 1.048 123 K CA 1.646 57.935 56.287 0.002 0.000 0.928 123 K CB -0.056 32.445 32.500 0.002 0.000 0.713 123 K HN 0.656 nan 8.250 nan 0.000 0.442 124 A N 0.094 122.917 122.820 0.005 0.000 1.929 124 A HA -0.101 4.219 4.320 0.000 0.000 0.216 124 A C 2.045 179.632 177.584 0.004 0.000 1.176 124 A CA 1.983 54.023 52.037 0.004 0.000 0.628 124 A CB -0.550 18.453 19.000 0.006 0.000 0.816 124 A HN 0.589 nan 8.150 nan 0.000 0.444 125 T N -5.660 108.897 114.554 0.005 0.000 3.001 125 T HA 0.413 4.763 4.350 0.000 0.000 0.251 125 T C 1.498 176.200 174.700 0.004 0.000 1.040 125 T CA 1.109 63.212 62.100 0.005 0.000 0.985 125 T CB 0.311 69.183 68.868 0.006 0.000 1.011 125 T HN 1.645 nan 8.240 nan 0.000 0.509 126 G N 1.446 110.248 108.800 0.004 0.000 2.189 126 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 126 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 126 G C 0.095 174.998 174.900 0.005 0.000 0.975 126 G CA 0.488 45.590 45.100 0.003 0.000 0.644 126 G HN 0.815 nan 8.290 nan 0.000 0.537 127 K N 0.236 120.640 120.400 0.007 0.000 2.401 127 K HA 0.487 4.807 4.320 0.000 0.000 0.278 127 K C 0.629 177.235 176.600 0.010 0.000 1.018 127 K CA -0.612 55.680 56.287 0.008 0.000 0.981 127 K CB 0.286 32.793 32.500 0.010 0.000 0.933 127 K HN 0.156 nan 8.250 nan 0.000 0.477 128 L N 5.870 127.099 121.223 0.009 0.000 2.462 128 L HA 0.064 4.404 4.340 0.000 0.000 0.272 128 L C 0.604 177.483 176.870 0.015 0.000 1.166 128 L CA 0.865 55.710 54.840 0.009 0.000 0.880 128 L CB 0.290 42.353 42.059 0.006 0.000 1.142 128 L HN 0.817 nan 8.230 nan 0.000 0.473 129 I N 3.533 124.112 120.570 0.015 0.000 2.556 129 I HA 0.229 4.399 4.170 0.000 0.000 0.251 129 I C 0.698 176.829 176.117 0.024 0.000 1.105 129 I CA 0.760 62.078 61.300 0.030 0.000 1.436 129 I CB 0.044 38.064 38.000 0.033 0.000 1.139 129 I HN 0.736 nan 8.210 nan 0.000 0.438 130 A N 0.017 122.826 122.820 -0.019 0.000 2.608 130 A HA 0.642 4.962 4.320 0.000 0.000 0.292 130 A C -1.306 176.221 177.584 -0.094 0.000 1.066 130 A CA -0.388 51.591 52.037 -0.097 0.000 0.676 130 A CB 1.610 20.500 19.000 -0.183 0.000 1.277 130 A HN 0.125 nan 8.150 nan 0.000 0.413 131 Q N 0.265 119.987 119.800 -0.130 0.000 2.331 131 Q HA 0.620 4.960 4.340 0.000 0.000 0.272 131 Q C -0.521 175.410 176.000 -0.115 0.000 1.062 131 Q CA -0.466 55.287 55.803 -0.084 0.000 0.806 131 Q CB 2.300 31.012 28.738 -0.043 0.000 1.312 131 Q HN 1.416 nan 8.270 nan 0.000 0.431 132 G N 2.298 111.052 108.800 -0.078 0.000 2.574 132 G HA2 0.645 4.605 3.960 0.000 0.000 0.299 132 G HA3 0.645 4.605 3.960 0.000 0.000 0.299 132 G C -1.718 173.171 174.900 -0.018 0.000 1.298 132 G CA -0.601 44.457 45.100 -0.070 0.000 0.952 132 G HN 0.543 nan 8.290 nan 0.000 0.477 133 R N -0.400 120.106 120.500 0.009 0.000 2.750 133 R HA 0.584 4.924 4.340 0.000 0.000 0.281 133 R C -1.520 174.858 176.300 0.130 0.000 0.972 133 R CA -0.828 55.305 56.100 0.056 0.000 0.912 133 R CB 1.884 32.214 30.300 0.050 0.000 1.187 133 R HN 0.736 nan 8.270 nan 0.000 0.464 134 H N 1.728 120.805 119.070 0.011 0.000 3.096 134 H HA 0.261 4.817 4.556 0.000 0.000 0.335 134 H C -1.535 173.787 175.328 -0.011 0.000 0.990 134 H CA -0.542 55.506 56.048 -0.000 0.000 1.393 134 H CB 1.827 31.581 29.762 -0.014 0.000 1.742 134 H HN 0.502 nan 8.280 nan 0.000 0.501 135 T N 5.937 120.464 114.554 -0.045 0.000 2.767 135 T HA 0.323 4.673 4.350 0.000 0.000 0.284 135 T C -0.369 174.123 174.700 -0.347 0.000 0.973 135 T CA -0.706 61.247 62.100 -0.244 0.000 0.996 135 T CB 1.151 69.956 68.868 -0.104 0.000 0.927 135 T HN 0.453 nan 8.240 nan 0.000 0.456 136 K N 1.849 121.982 120.400 -0.445 0.000 2.316 136 K HA 0.373 4.693 4.320 0.000 0.000 0.251 136 K C -0.859 175.608 176.600 -0.222 0.000 0.934 136 K CA -0.993 55.100 56.287 -0.324 0.000 0.802 136 K CB 1.972 34.253 32.500 -0.365 0.000 1.171 136 K HN 0.634 nan 8.250 nan 0.000 0.426 137 H N 2.482 121.436 119.070 -0.193 0.000 2.527 137 H HA 0.326 4.882 4.556 0.000 0.000 0.321 137 H C -1.070 174.188 175.328 -0.116 0.000 1.087 137 H CA -0.338 55.622 56.048 -0.146 0.000 1.337 137 H CB 0.481 30.185 29.762 -0.096 0.000 1.440 137 H HN 0.329 nan 8.280 nan 0.000 0.490 138 L N 5.107 125.957 121.223 -0.621 0.000 2.307 138 L HA 0.479 4.819 4.340 0.000 0.000 0.284 138 L C 1.136 177.660 176.870 -0.577 0.000 1.023 138 L CA -0.756 53.818 54.840 -0.444 0.000 0.810 138 L CB 1.806 43.703 42.059 -0.272 0.000 1.231 138 L HN 0.788 nan 8.230 nan 0.000 0.423 139 G N 0.000 108.613 108.800 -0.312 0.000 5.446 139 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 139 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 139 G CA 0.000 44.996 45.100 -0.173 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925