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 2gbu_1_D DATA FIRST_RESID 2 DATA SEQUENCE TKAVAVLKGD GPVQGIINFE QKESNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGATSAG PHFNPXXXXX XXXXXXXRHV GDLGNVTADK DGVADVSIED DATA SEQUENCE SVISLSGDHA IIGRTLVVHE KADXXXXXXX XXXXXXXXXX SRLAAGVIGI DATA SEQUENCE AQ 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 0.000 174.765 174.700 0.108 0.000 1.109 2 T CA 0.000 62.145 62.100 0.074 0.000 1.349 2 T CB 0.000 68.908 68.868 0.067 0.000 0.612 3 K N 0.686 121.145 120.400 0.099 0.000 2.469 3 K HA 0.912 5.234 4.320 0.003 0.000 0.254 3 K C -1.131 175.528 176.600 0.099 0.000 0.939 3 K CA -0.426 55.939 56.287 0.130 0.000 0.812 3 K CB 2.588 35.164 32.500 0.126 0.000 1.301 3 K HN 0.423 nan 8.250 nan 0.000 0.433 4 A N 0.877 123.779 122.820 0.137 0.000 2.583 4 A HA 0.868 5.190 4.320 0.003 0.000 0.289 4 A C -1.766 175.922 177.584 0.173 0.000 1.151 4 A CA -0.731 51.368 52.037 0.103 0.000 0.695 4 A CB 1.977 20.977 19.000 -0.000 0.000 1.290 4 A HN 0.410 nan 8.150 nan 0.000 0.419 5 V N -0.898 119.102 119.914 0.144 0.000 3.000 5 V HA 0.749 4.872 4.120 0.003 0.000 0.300 5 V C -1.157 175.012 176.094 0.124 0.000 1.251 5 V CA 0.302 62.672 62.300 0.116 0.000 0.972 5 V CB 1.848 33.678 31.823 0.012 0.000 1.065 5 V HN 2.228 nan 8.190 nan 0.000 0.431 6 A N 5.373 128.282 122.820 0.148 0.000 2.335 6 A HA 0.810 5.132 4.320 0.003 0.000 0.304 6 A C -1.122 176.492 177.584 0.049 0.000 1.118 6 A CA -0.492 51.611 52.037 0.110 0.000 0.757 6 A CB 1.767 20.881 19.000 0.191 0.000 1.188 6 A HN 1.091 nan 8.150 nan 0.000 0.460 7 V N 4.402 124.330 119.914 0.024 0.000 2.348 7 V HA 0.244 4.366 4.120 0.003 0.000 0.270 7 V C -0.033 176.068 176.094 0.013 0.000 1.037 7 V CA -0.063 62.241 62.300 0.007 0.000 0.872 7 V CB 0.678 32.500 31.823 -0.002 0.000 1.002 7 V HN 0.738 nan 8.190 nan 0.000 0.464 8 L N 6.449 127.681 121.223 0.016 0.000 2.305 8 L HA 0.571 4.913 4.340 0.003 0.000 0.281 8 L C 0.251 177.120 176.870 -0.002 0.000 1.085 8 L CA -0.041 54.810 54.840 0.017 0.000 0.813 8 L CB 0.628 42.710 42.059 0.038 0.000 1.157 8 L HN 0.545 nan 8.230 nan 0.000 0.436 9 K N 1.750 122.145 120.400 -0.008 0.000 2.536 9 K HA 0.804 5.126 4.320 0.003 0.000 0.269 9 K C -0.489 176.098 176.600 -0.021 0.000 0.965 9 K CA -0.785 55.493 56.287 -0.015 0.000 0.860 9 K CB 2.812 35.304 32.500 -0.013 0.000 1.423 9 K HN 0.733 nan 8.250 nan 0.000 0.438 10 G N -0.092 108.694 108.800 -0.023 0.000 2.706 10 G HA2 0.165 4.127 3.960 0.003 0.000 0.307 10 G HA3 0.165 4.127 3.960 0.003 0.000 0.307 10 G C -0.569 174.319 174.900 -0.020 0.000 1.307 10 G CA -0.415 44.670 45.100 -0.026 0.000 0.790 10 G HN 0.469 nan 8.290 nan 0.000 0.503 11 D N -0.230 120.159 120.400 -0.019 0.000 2.234 11 D HA 0.095 4.737 4.640 0.003 0.000 0.205 11 D C 1.639 177.932 176.300 -0.011 0.000 0.962 11 D CA 1.259 55.251 54.000 -0.013 0.000 0.855 11 D CB 0.112 40.905 40.800 -0.011 0.000 0.951 11 D HN 0.441 nan 8.370 nan 0.000 0.500 12 G N 0.908 109.701 108.800 -0.013 0.000 2.641 12 G HA2 0.301 4.264 3.960 0.003 0.000 0.239 12 G HA3 0.301 4.264 3.960 0.003 0.000 0.239 12 G C -1.676 173.215 174.900 -0.016 0.000 1.402 12 G CA -0.483 44.610 45.100 -0.012 0.000 1.046 12 G HN -0.046 nan 8.290 nan 0.000 0.565 13 P HA 0.165 nan 4.420 nan 0.000 0.255 13 P C 0.006 177.288 177.300 -0.029 0.000 1.248 13 P CA -0.084 63.004 63.100 -0.020 0.000 0.807 13 P CB 0.305 31.995 31.700 -0.016 0.000 1.150 14 V N 2.822 122.713 119.914 -0.038 0.000 2.470 14 V HA 0.149 4.271 4.120 0.003 0.000 0.276 14 V C 0.554 176.624 176.094 -0.040 0.000 1.040 14 V CA 0.275 62.543 62.300 -0.053 0.000 1.008 14 V CB 0.051 31.831 31.823 -0.073 0.000 0.990 14 V HN 0.308 nan 8.190 nan 0.000 0.477 15 Q N 4.124 123.901 119.800 -0.039 0.000 2.418 15 Q HA 0.865 5.207 4.340 0.003 0.000 0.282 15 Q C -0.489 175.492 176.000 -0.031 0.000 1.044 15 Q CA -0.788 54.998 55.803 -0.028 0.000 0.813 15 Q CB 2.804 31.529 28.738 -0.023 0.000 1.428 15 Q HN 0.738 nan 8.270 nan 0.000 0.402 16 G N 0.571 109.358 108.800 -0.022 0.000 2.489 16 G HA2 0.601 4.563 3.960 0.003 0.000 0.305 16 G HA3 0.601 4.563 3.960 0.003 0.000 0.305 16 G C -1.783 173.101 174.900 -0.026 0.000 1.311 16 G CA -0.842 44.241 45.100 -0.029 0.000 0.813 16 G HN 0.577 nan 8.290 nan 0.000 0.480 17 I N 0.826 121.367 120.570 -0.048 0.000 2.534 17 I HA 0.345 4.517 4.170 0.003 0.000 0.286 17 I C -1.169 174.867 176.117 -0.136 0.000 1.094 17 I CA -0.620 60.638 61.300 -0.071 0.000 1.055 17 I CB 2.048 40.002 38.000 -0.078 0.000 1.225 17 I HN 0.154 nan 8.210 nan 0.000 0.435 18 I N 5.092 125.580 120.570 -0.136 0.000 2.389 18 I HA 0.350 4.522 4.170 0.003 0.000 0.288 18 I C -0.320 175.518 176.117 -0.465 0.000 0.999 18 I CA -0.684 60.450 61.300 -0.277 0.000 1.129 18 I CB 1.325 39.270 38.000 -0.092 0.000 1.288 18 I HN 0.550 nan 8.210 nan 0.000 0.444 19 N N 6.009 124.195 118.700 -0.858 0.000 2.473 19 N HA 0.616 5.358 4.740 0.003 0.000 0.291 19 N C -1.195 173.711 175.510 -1.006 0.000 1.083 19 N CA -0.273 52.184 53.050 -0.989 0.000 0.951 19 N CB 1.279 38.740 38.487 -1.710 0.000 1.164 19 N HN 0.240 nan 8.380 nan 0.000 0.480 20 F N 0.257 120.040 119.950 -0.278 0.000 2.520 20 F HA 0.441 4.968 4.527 0.001 0.000 0.322 20 F C 0.239 176.134 175.800 0.159 0.000 1.103 20 F CA -0.730 57.274 58.000 0.007 0.000 0.926 20 F CB 1.848 40.853 39.000 0.009 0.000 1.154 20 F HN 0.354 nan 8.300 nan 0.000 0.453 21 E N 2.129 122.615 120.200 0.477 0.000 2.275 21 E HA 0.324 4.676 4.350 0.003 0.000 0.270 21 E C -1.639 175.111 176.600 0.250 0.000 0.882 21 E CA -0.718 55.901 56.400 0.366 0.000 0.758 21 E CB 1.920 31.875 29.700 0.425 0.000 1.195 21 E HN 0.698 nan 8.360 nan 0.000 0.419 22 Q N 4.619 124.524 119.800 0.175 0.000 2.533 22 Q HA 0.179 4.521 4.340 0.003 0.000 0.251 22 Q C 0.139 176.192 176.000 0.089 0.000 0.966 22 Q CA -0.295 55.583 55.803 0.125 0.000 0.714 22 Q CB 0.796 29.603 28.738 0.115 0.000 1.284 22 Q HN 0.643 nan 8.270 nan 0.000 0.478 23 K N 1.163 121.606 120.400 0.071 0.000 2.097 23 K HA 0.018 4.340 4.320 0.003 0.000 0.205 23 K C -0.001 176.623 176.600 0.040 0.000 1.050 23 K CA 0.791 57.109 56.287 0.051 0.000 0.938 23 K CB 0.292 32.813 32.500 0.036 0.000 0.718 23 K HN 0.209 nan 8.250 nan 0.000 0.442 24 E N 0.578 120.801 120.200 0.039 0.000 2.191 24 E HA 0.134 4.486 4.350 0.003 0.000 0.274 24 E C 0.211 176.830 176.600 0.032 0.000 0.948 24 E CA -0.331 56.087 56.400 0.030 0.000 0.802 24 E CB 1.953 31.667 29.700 0.024 0.000 1.137 24 E HN 0.074 nan 8.360 nan 0.000 0.397 25 S N 2.790 118.505 115.700 0.024 0.000 2.365 25 S HA -0.186 4.286 4.470 0.003 0.000 0.225 25 S C 1.199 175.811 174.600 0.020 0.000 1.039 25 S CA 1.812 60.025 58.200 0.021 0.000 1.033 25 S CB -0.059 63.148 63.200 0.013 0.000 0.887 25 S HN 0.555 nan 8.310 nan 0.000 0.447 26 N N 0.404 119.113 118.700 0.014 0.000 2.204 26 N HA 0.225 4.967 4.740 0.003 0.000 0.219 26 N C 0.374 175.896 175.510 0.020 0.000 1.151 26 N CA 0.281 53.335 53.050 0.008 0.000 0.867 26 N CB 0.683 39.165 38.487 -0.009 0.000 1.043 26 N HN 0.434 nan 8.380 nan 0.000 0.516 27 G N 0.904 109.722 108.800 0.030 0.000 2.535 27 G HA2 0.376 4.338 3.960 0.003 0.000 0.282 27 G HA3 0.376 4.338 3.960 0.003 0.000 0.282 27 G C -2.600 172.332 174.900 0.053 0.000 1.350 27 G CA -0.645 44.476 45.100 0.036 0.000 1.039 27 G HN 0.039 nan 8.290 nan 0.000 0.509 28 P HA 0.326 nan 4.420 nan 0.000 0.274 28 P C -0.642 176.718 177.300 0.100 0.000 1.237 28 P CA -0.423 62.722 63.100 0.074 0.000 0.793 28 P CB 1.207 32.943 31.700 0.060 0.000 0.977 29 V N 2.552 122.546 119.914 0.133 0.000 2.417 29 V HA 0.278 4.400 4.120 0.003 0.000 0.291 29 V C 0.373 176.588 176.094 0.202 0.000 1.024 29 V CA -0.630 61.784 62.300 0.189 0.000 0.861 29 V CB 1.132 33.101 31.823 0.244 0.000 0.985 29 V HN 0.406 nan 8.190 nan 0.000 0.436 30 K N 3.326 123.859 120.400 0.222 0.000 2.258 30 K HA 0.593 4.915 4.320 0.003 0.000 0.284 30 K C -0.949 175.869 176.600 0.363 0.000 1.051 30 K CA -0.382 56.045 56.287 0.233 0.000 0.923 30 K CB 1.645 34.224 32.500 0.130 0.000 1.046 30 K HN 0.483 nan 8.250 nan 0.000 0.474 31 V N 4.340 124.411 119.914 0.262 0.000 2.378 31 V HA 0.486 4.608 4.120 0.003 0.000 0.288 31 V C -0.873 175.358 176.094 0.229 0.000 1.016 31 V CA -0.813 61.524 62.300 0.062 0.000 0.840 31 V CB 0.104 31.902 31.823 -0.041 0.000 0.994 31 V HN 0.899 nan 8.190 nan 0.000 0.431 32 W N 3.598 124.796 121.300 -0.170 0.000 3.118 32 W HA 0.956 5.617 4.660 0.001 0.000 0.328 32 W C -0.091 176.362 176.519 -0.109 0.000 1.239 32 W CA -0.133 57.148 57.345 -0.108 0.000 1.176 32 W CB 1.587 31.006 29.460 -0.069 0.000 1.433 32 W HN 0.935 nan 8.180 nan 0.000 0.562 33 G N 0.336 109.096 108.800 -0.067 0.000 2.360 33 G HA2 0.427 4.389 3.960 0.003 0.000 0.276 33 G HA3 0.427 4.389 3.960 0.003 0.000 0.276 33 G C -1.729 173.136 174.900 -0.059 0.000 1.256 33 G CA -0.299 44.703 45.100 -0.163 0.000 0.890 33 G HN 0.952 nan 8.290 nan 0.000 0.486 34 S N -0.893 114.761 115.700 -0.076 0.000 2.548 34 S HA 0.781 5.253 4.470 0.003 0.000 0.276 34 S C -1.036 173.521 174.600 -0.072 0.000 1.129 34 S CA -0.655 57.510 58.200 -0.059 0.000 0.931 34 S CB 0.949 64.131 63.200 -0.031 0.000 1.068 34 S HN 0.666 nan 8.310 nan 0.000 0.480 35 I N 4.217 124.737 120.570 -0.083 0.000 2.545 35 I HA 0.523 4.695 4.170 0.003 0.000 0.292 35 I C -0.390 175.683 176.117 -0.074 0.000 1.040 35 I CA -0.847 60.403 61.300 -0.082 0.000 1.068 35 I CB 2.249 40.179 38.000 -0.115 0.000 1.251 35 I HN 0.628 nan 8.210 nan 0.000 0.424 36 K N 2.515 122.878 120.400 -0.062 0.000 2.395 36 K HA 0.826 5.148 4.320 0.003 0.000 0.245 36 K C 0.479 177.044 176.600 -0.059 0.000 1.017 36 K CA -0.534 55.722 56.287 -0.053 0.000 0.852 36 K CB 1.961 34.439 32.500 -0.036 0.000 1.311 36 K HN 0.742 nan 8.250 nan 0.000 0.452 37 G N 0.185 108.956 108.800 -0.048 0.000 2.143 37 G HA2 -0.220 3.742 3.960 0.003 0.000 0.249 37 G HA3 -0.220 3.742 3.960 0.003 0.000 0.249 37 G C -0.305 174.558 174.900 -0.061 0.000 0.981 37 G CA 0.260 45.334 45.100 -0.044 0.000 0.665 37 G HN 0.349 nan 8.290 nan 0.000 0.528 38 L N 1.440 122.610 121.223 -0.087 0.000 2.357 38 L HA 0.576 4.918 4.340 0.003 0.000 0.273 38 L C 1.520 178.383 176.870 -0.010 0.000 1.080 38 L CA -0.362 54.391 54.840 -0.145 0.000 0.803 38 L CB 1.256 43.142 42.059 -0.288 0.000 1.174 38 L HN 0.349 nan 8.230 nan 0.000 0.443 39 T N -1.466 113.140 114.554 0.086 0.000 2.926 39 T HA 0.059 4.411 4.350 0.003 0.000 0.307 39 T C 0.053 174.888 174.700 0.225 0.000 1.059 39 T CA -0.705 61.490 62.100 0.158 0.000 1.122 39 T CB 0.875 69.848 68.868 0.174 0.000 0.972 39 T HN 0.646 nan 8.240 nan 0.000 0.545 40 E N 1.113 121.381 120.200 0.114 0.000 2.415 40 E HA 0.421 4.773 4.350 0.003 0.000 0.263 40 E C 0.728 177.364 176.600 0.060 0.000 0.995 40 E CA 0.595 57.044 56.400 0.082 0.000 0.915 40 E CB -0.465 29.259 29.700 0.040 0.000 0.951 40 E HN 1.122 nan 8.360 nan 0.000 0.449 41 G N 2.719 111.547 108.800 0.046 0.000 2.318 41 G HA2 -0.128 3.834 3.960 0.003 0.000 0.367 41 G HA3 -0.128 3.834 3.960 0.003 0.000 0.367 41 G C -1.086 173.776 174.900 -0.064 0.000 1.260 41 G CA -0.630 44.452 45.100 -0.029 0.000 1.055 41 G HN 0.547 nan 8.290 nan 0.000 0.484 42 L N 1.418 122.547 121.223 -0.157 0.000 2.326 42 L HA 0.562 4.904 4.340 0.003 0.000 0.278 42 L C 0.038 176.711 176.870 -0.330 0.000 1.092 42 L CA -0.650 54.108 54.840 -0.137 0.000 0.810 42 L CB 1.091 43.102 42.059 -0.080 0.000 1.153 42 L HN 0.536 nan 8.230 nan 0.000 0.439 43 H N 2.011 121.099 119.070 0.029 0.000 2.744 43 H HA 0.209 4.767 4.556 0.003 0.000 0.339 43 H C 0.047 175.449 175.328 0.123 0.000 1.004 43 H CA -0.703 55.394 56.048 0.082 0.000 1.257 43 H CB 1.956 31.759 29.762 0.068 0.000 1.552 43 H HN 0.768 nan 8.280 nan 0.000 0.522 44 G N 2.041 111.005 108.800 0.274 0.000 2.321 44 G HA2 0.085 4.048 3.960 0.003 0.000 0.237 44 G HA3 0.085 4.048 3.960 0.003 0.000 0.237 44 G C -0.842 174.302 174.900 0.406 0.000 1.282 44 G CA 0.183 45.432 45.100 0.250 0.000 0.886 44 G HN 0.371 nan 8.290 nan 0.000 0.528 45 F N 3.658 123.558 119.950 -0.084 0.000 2.577 45 F HA 0.429 4.957 4.527 0.002 0.000 0.344 45 F C -0.446 175.256 175.800 -0.164 0.000 1.145 45 F CA -1.089 56.912 58.000 0.001 0.000 0.996 45 F CB 1.135 40.129 39.000 -0.011 0.000 1.248 45 F HN 0.463 nan 8.300 nan 0.000 0.447 46 H N 4.342 123.476 119.070 0.107 0.000 2.771 46 H HA 0.458 5.015 4.556 0.002 0.000 0.361 46 H C -1.060 174.320 175.328 0.087 0.000 1.108 46 H CA -0.695 55.387 56.048 0.057 0.000 1.201 46 H CB 2.535 32.404 29.762 0.178 0.000 1.681 46 H HN 0.223 nan 8.280 nan 0.000 0.534 47 V N 4.663 124.656 119.914 0.131 0.000 2.461 47 V HA 0.116 4.238 4.120 0.003 0.000 0.275 47 V C 0.576 176.747 176.094 0.129 0.000 1.047 47 V CA -0.241 62.129 62.300 0.116 0.000 0.955 47 V CB 0.335 32.189 31.823 0.053 0.000 0.988 47 V HN 0.644 nan 8.190 nan 0.000 0.471 48 H N 2.757 121.874 119.070 0.079 0.000 2.567 48 H HA 0.273 4.832 4.556 0.005 0.000 0.345 48 H C 0.760 176.019 175.328 -0.116 0.000 1.169 48 H CA -0.525 55.559 56.048 0.060 0.000 1.227 48 H CB 2.498 32.312 29.762 0.086 0.000 1.607 48 H HN 0.738 nan 8.280 nan 0.000 0.534 49 E N 1.965 122.084 120.200 -0.136 0.000 2.072 49 E HA -0.085 4.267 4.350 0.003 0.000 0.191 49 E C -0.387 175.854 176.600 -0.597 0.000 0.985 49 E CA 0.932 57.038 56.400 -0.490 0.000 0.801 49 E CB 0.270 29.508 29.700 -0.770 0.000 0.750 49 E HN 0.237 nan 8.360 nan 0.000 0.452 50 F N -0.432 119.512 119.950 -0.010 0.000 2.404 50 F HA 0.388 4.918 4.527 0.006 0.000 0.339 50 F C 1.111 176.881 175.800 -0.049 0.000 1.105 50 F CA -0.647 57.330 58.000 -0.038 0.000 1.087 50 F CB 1.571 40.563 39.000 -0.013 0.000 1.143 50 F HN -0.130 nan 8.300 nan 0.000 0.491 51 G N 1.179 110.049 108.800 0.116 0.000 3.574 51 G HA2 0.040 4.002 3.960 0.003 0.000 0.262 51 G HA3 0.040 4.002 3.960 0.003 0.000 0.262 51 G C -0.620 174.310 174.900 0.051 0.000 1.231 51 G CA -0.137 44.986 45.100 0.039 0.000 1.608 51 G HN 0.507 nan 8.290 nan 0.000 0.628 52 D N 0.231 120.682 120.400 0.084 0.000 2.427 52 D HA 0.107 4.749 4.640 0.003 0.000 0.226 52 D C 0.260 176.572 176.300 0.021 0.000 1.076 52 D CA -0.485 53.538 54.000 0.038 0.000 0.849 52 D CB 0.483 41.295 40.800 0.020 0.000 1.052 52 D HN 0.202 nan 8.370 nan 0.000 0.515 53 N N 2.324 121.026 118.700 0.002 0.000 2.251 53 N HA -0.053 4.689 4.740 0.003 0.000 0.217 53 N C 1.159 176.661 175.510 -0.012 0.000 1.124 53 N CA 0.102 53.148 53.050 -0.007 0.000 0.843 53 N CB 0.586 39.068 38.487 -0.009 0.000 1.024 53 N HN 0.426 nan 8.380 nan 0.000 0.501 54 T N -2.182 112.363 114.554 -0.015 0.000 2.788 54 T HA -0.048 4.304 4.350 0.003 0.000 0.268 54 T C 1.344 176.033 174.700 -0.018 0.000 1.044 54 T CA 0.984 63.072 62.100 -0.019 0.000 1.139 54 T CB -0.105 68.748 68.868 -0.025 0.000 0.867 54 T HN 0.149 nan 8.240 nan 0.000 0.454 55 A N 0.906 123.716 122.820 -0.017 0.000 2.827 55 A HA 0.724 5.046 4.320 0.003 0.000 0.300 55 A C 1.284 178.858 177.584 -0.017 0.000 1.237 55 A CA 0.075 52.102 52.037 -0.016 0.000 0.964 55 A CB -1.045 17.945 19.000 -0.016 0.000 1.143 55 A HN 1.174 nan 8.150 nan 0.000 0.554 56 G N -0.104 108.685 108.800 -0.018 0.000 2.569 56 G HA2 0.026 3.988 3.960 0.003 0.000 0.259 56 G HA3 0.026 3.988 3.960 0.003 0.000 0.259 56 G C 1.256 176.137 174.900 -0.032 0.000 1.263 56 G CA 0.269 45.355 45.100 -0.024 0.000 0.928 56 G HN 1.551 nan 8.290 nan 0.000 0.572 57 A N -1.688 121.101 122.820 -0.051 0.000 2.070 57 A HA 0.167 4.489 4.320 0.003 0.000 0.220 57 A C 2.543 180.079 177.584 -0.080 0.000 1.159 57 A CA 2.927 54.911 52.037 -0.088 0.000 0.656 57 A CB -0.916 18.006 19.000 -0.131 0.000 0.800 57 A HN 1.501 nan 8.150 nan 0.000 0.453 58 T N 0.794 115.322 114.554 -0.044 0.000 2.803 58 T HA -0.142 4.210 4.350 0.003 0.000 0.269 58 T C 2.041 176.747 174.700 0.010 0.000 1.052 58 T CA 1.807 63.897 62.100 -0.018 0.000 1.136 58 T CB -0.392 68.471 68.868 -0.009 0.000 0.864 58 T HN 0.767 nan 8.240 nan 0.000 0.467 59 S N 1.152 116.858 115.700 0.010 0.000 2.558 59 S HA 0.382 4.854 4.470 0.003 0.000 0.217 59 S C 2.182 176.846 174.600 0.106 0.000 0.975 59 S CA 0.312 58.531 58.200 0.032 0.000 0.912 59 S CB -0.249 62.951 63.200 -0.000 0.000 0.776 59 S HN 0.475 nan 8.310 nan 0.000 0.526 60 A N 1.646 124.523 122.820 0.095 0.000 2.125 60 A HA 0.452 4.774 4.320 0.003 0.000 0.219 60 A C 1.667 179.428 177.584 0.294 0.000 1.156 60 A CA 0.854 52.988 52.037 0.161 0.000 0.671 60 A CB -1.401 17.614 19.000 0.026 0.000 0.794 60 A HN 1.443 nan 8.150 nan 0.000 0.459 61 G N -0.959 108.013 108.800 0.286 0.000 2.598 61 G HA2 -0.180 3.782 3.960 0.003 0.000 0.244 61 G HA3 -0.180 3.782 3.960 0.003 0.000 0.244 61 G C -2.392 172.669 174.900 0.269 0.000 1.302 61 G CA -0.133 45.164 45.100 0.329 0.000 0.903 61 G HN 0.537 nan 8.290 nan 0.000 0.575 62 P HA 0.292 nan 4.420 nan 0.000 0.293 62 P C -0.123 177.122 177.300 -0.092 0.000 1.304 62 P CA -0.463 62.646 63.100 0.015 0.000 0.767 62 P CB 0.268 31.918 31.700 -0.082 0.000 1.247 63 H N -1.010 117.860 119.070 -0.333 0.000 3.034 63 H HA -0.019 4.540 4.556 0.005 0.000 0.324 63 H C 0.082 175.270 175.328 -0.232 0.000 1.015 63 H CA -0.522 55.255 56.048 -0.452 0.000 1.429 63 H CB -0.248 29.329 29.762 -0.309 0.000 1.429 63 H HN 0.255 nan 8.280 nan 0.000 0.585 64 F N 4.057 123.896 119.950 -0.186 0.000 2.533 64 F HA 0.005 4.536 4.527 0.006 0.000 0.378 64 F C 0.199 175.885 175.800 -0.190 0.000 1.070 64 F CA -0.117 57.764 58.000 -0.199 0.000 1.172 64 F CB -0.124 38.776 39.000 -0.167 0.000 1.085 64 F HN 0.569 nan 8.300 nan 0.000 0.552 65 N N 7.516 125.910 118.700 -0.511 0.000 2.700 65 N HA 0.188 4.930 4.740 0.003 0.000 0.242 65 N C -2.547 172.669 175.510 -0.490 0.000 1.541 65 N CA -1.024 51.697 53.050 -0.547 0.000 0.764 65 N CB 0.665 38.855 38.487 -0.495 0.000 1.319 65 N HN 0.399 nan 8.380 nan 0.000 0.518 80 H N 0.278 119.298 119.070 -0.084 0.000 2.836 80 H HA -0.002 4.556 4.556 0.003 0.000 0.368 80 H C 1.796 177.029 175.328 -0.159 0.000 1.164 80 H CA 0.222 56.188 56.048 -0.136 0.000 1.425 80 H CB 0.765 30.449 29.762 -0.130 0.000 1.414 80 H HN -0.229 nan 8.280 nan 0.000 0.614 81 V N 1.562 121.397 119.914 -0.132 0.000 2.343 81 V HA -0.177 3.945 4.120 0.003 0.000 0.247 81 V C 2.360 178.431 176.094 -0.039 0.000 1.051 81 V CA 2.359 64.536 62.300 -0.205 0.000 1.036 81 V CB -0.876 30.611 31.823 -0.560 0.000 0.654 81 V HN 0.974 nan 8.190 nan 0.000 0.451 82 G N -0.813 108.001 108.800 0.024 0.000 2.776 82 G HA2 -0.129 3.833 3.960 0.003 0.000 0.209 82 G HA3 -0.129 3.833 3.960 0.003 0.000 0.209 82 G C 0.546 175.480 174.900 0.057 0.000 1.145 82 G CA 0.125 45.283 45.100 0.097 0.000 0.791 82 G HN 0.454 nan 8.290 nan 0.000 0.530 83 D N 0.922 121.338 120.400 0.027 0.000 2.435 83 D HA 0.150 4.792 4.640 0.003 0.000 0.230 83 D C 1.179 177.430 176.300 -0.081 0.000 1.215 83 D CA -0.218 53.762 54.000 -0.033 0.000 0.947 83 D CB 0.255 41.012 40.800 -0.071 0.000 1.048 83 D HN 0.119 nan 8.370 nan 0.000 0.512 84 L N 2.640 123.788 121.223 -0.124 0.000 2.653 84 L HA 0.256 4.598 4.340 0.003 0.000 0.232 84 L C 1.649 178.536 176.870 0.028 0.000 1.169 84 L CA -0.100 54.735 54.840 -0.008 0.000 0.951 84 L CB -0.483 41.595 42.059 0.033 0.000 1.181 84 L HN 0.548 nan 8.230 nan 0.000 0.460 85 G N 0.837 109.585 108.800 -0.086 0.000 2.514 85 G HA2 -0.251 3.711 3.960 0.003 0.000 0.265 85 G HA3 -0.251 3.711 3.960 0.003 0.000 0.265 85 G C -0.213 174.675 174.900 -0.019 0.000 1.150 85 G CA -0.332 44.739 45.100 -0.048 0.000 0.959 85 G HN 0.317 nan 8.290 nan 0.000 0.556 86 N N -0.220 118.496 118.700 0.026 0.000 2.381 86 N HA 0.645 5.387 4.740 0.003 0.000 0.294 86 N C -0.108 175.393 175.510 -0.015 0.000 1.216 86 N CA 0.213 53.287 53.050 0.039 0.000 0.803 86 N CB 2.315 40.811 38.487 0.016 0.000 1.372 86 N HN 1.278 nan 8.380 nan 0.000 0.500 87 V N -1.950 117.918 119.914 -0.076 0.000 2.769 87 V HA 0.728 4.850 4.120 0.003 0.000 0.312 87 V C -0.135 175.939 176.094 -0.033 0.000 1.058 87 V CA -0.431 61.763 62.300 -0.178 0.000 0.952 87 V CB 1.578 33.136 31.823 -0.442 0.000 1.019 87 V HN 0.579 nan 8.190 nan 0.000 0.445 88 T N 3.138 117.670 114.554 -0.037 0.000 2.791 88 T HA 0.758 5.110 4.350 0.003 0.000 0.288 88 T C 0.054 174.766 174.700 0.020 0.000 0.999 88 T CA 0.088 62.195 62.100 0.013 0.000 0.952 88 T CB 1.202 70.066 68.868 -0.007 0.000 0.938 88 T HN 1.329 nan 8.240 nan 0.000 0.444 89 A N 3.481 126.350 122.820 0.081 0.000 2.331 89 A HA 0.604 4.926 4.320 0.003 0.000 0.283 89 A C 0.442 178.047 177.584 0.036 0.000 1.142 89 A CA -0.780 51.288 52.037 0.053 0.000 0.812 89 A CB 0.195 19.251 19.000 0.093 0.000 1.074 89 A HN 0.871 nan 8.150 nan 0.000 0.497 90 D N 1.220 121.629 120.400 0.015 0.000 2.478 90 D HA 0.107 4.749 4.640 0.003 0.000 0.274 90 D C 1.208 177.516 176.300 0.014 0.000 1.234 90 D CA -0.067 53.939 54.000 0.010 0.000 1.069 90 D CB 0.273 41.075 40.800 0.002 0.000 1.113 90 D HN 0.535 nan 8.370 nan 0.000 0.571 91 K N -0.892 119.514 120.400 0.010 0.000 2.211 91 K HA -0.173 4.149 4.320 0.003 0.000 0.204 91 K C 0.291 176.896 176.600 0.009 0.000 1.047 91 K CA 1.461 57.754 56.287 0.010 0.000 0.935 91 K CB -0.306 32.197 32.500 0.006 0.000 0.728 91 K HN 0.281 nan 8.250 nan 0.000 0.452 92 D N 0.350 120.753 120.400 0.005 0.000 2.340 92 D HA 0.052 4.694 4.640 0.003 0.000 0.220 92 D C 0.888 177.188 176.300 -0.000 0.000 1.039 92 D CA 0.905 54.906 54.000 0.002 0.000 0.866 92 D CB 0.624 41.423 40.800 -0.002 0.000 0.913 92 D HN 0.557 nan 8.370 nan 0.000 0.523 93 G N 0.790 109.592 108.800 0.004 0.000 2.143 93 G HA2 -0.267 3.695 3.960 0.003 0.000 0.248 93 G HA3 -0.267 3.695 3.960 0.003 0.000 0.248 93 G C 0.226 175.114 174.900 -0.020 0.000 0.991 93 G CA 0.132 45.232 45.100 -0.000 0.000 0.689 93 G HN 0.288 nan 8.290 nan 0.000 0.522 94 V N 0.460 120.363 119.914 -0.017 0.000 2.398 94 V HA 0.787 4.909 4.120 0.003 0.000 0.286 94 V C 0.520 176.595 176.094 -0.032 0.000 1.026 94 V CA -0.162 62.121 62.300 -0.029 0.000 0.868 94 V CB 1.726 33.537 31.823 -0.021 0.000 0.982 94 V HN 1.160 nan 8.190 nan 0.000 0.443 95 A N 3.491 126.278 122.820 -0.054 0.000 2.267 95 A HA 0.616 4.938 4.320 0.003 0.000 0.315 95 A C -0.567 176.973 177.584 -0.074 0.000 1.297 95 A CA -0.660 51.336 52.037 -0.068 0.000 0.865 95 A CB 0.224 19.160 19.000 -0.106 0.000 1.165 95 A HN 0.749 nan 8.150 nan 0.000 0.513 96 D N 2.242 122.614 120.400 -0.048 0.000 2.325 96 D HA 0.326 4.968 4.640 0.003 0.000 0.251 96 D C -0.066 176.208 176.300 -0.044 0.000 1.196 96 D CA 0.357 54.338 54.000 -0.031 0.000 0.866 96 D CB 1.425 42.221 40.800 -0.006 0.000 1.101 96 D HN 0.177 nan 8.370 nan 0.000 0.476 97 V N 1.979 121.861 119.914 -0.052 0.000 2.439 97 V HA 0.437 4.559 4.120 0.003 0.000 0.282 97 V C 0.396 176.515 176.094 0.042 0.000 1.039 97 V CA -0.311 61.946 62.300 -0.073 0.000 0.913 97 V CB 1.548 33.265 31.823 -0.177 0.000 0.983 97 V HN 0.520 nan 8.190 nan 0.000 0.460 98 S N 6.082 121.806 115.700 0.039 0.000 2.737 98 S HA 0.716 5.188 4.470 0.003 0.000 0.269 98 S C -1.148 173.492 174.600 0.067 0.000 1.150 98 S CA -0.426 57.825 58.200 0.086 0.000 1.077 98 S CB 0.352 63.581 63.200 0.050 0.000 1.075 98 S HN 0.545 nan 8.310 nan 0.000 0.476 99 I N 3.053 123.685 120.570 0.104 0.000 2.730 99 I HA 0.507 4.679 4.170 0.003 0.000 0.298 99 I C -0.472 175.710 176.117 0.108 0.000 1.089 99 I CA -0.629 60.731 61.300 0.101 0.000 1.041 99 I CB 2.378 40.463 38.000 0.143 0.000 1.235 99 I HN 0.575 nan 8.210 nan 0.000 0.423 100 E N 3.896 124.148 120.200 0.085 0.000 2.185 100 E HA 0.359 4.711 4.350 0.003 0.000 0.261 100 E C -1.754 174.898 176.600 0.088 0.000 0.879 100 E CA -0.541 55.910 56.400 0.086 0.000 0.756 100 E CB 1.729 31.462 29.700 0.055 0.000 1.152 100 E HN 0.564 nan 8.360 nan 0.000 0.416 101 D N 1.784 122.250 120.400 0.110 0.000 2.375 101 D HA 0.156 4.798 4.640 0.003 0.000 0.247 101 D C 0.334 176.692 176.300 0.097 0.000 1.061 101 D CA -0.390 53.670 54.000 0.101 0.000 0.834 101 D CB 1.462 42.334 40.800 0.121 0.000 1.247 101 D HN 0.316 nan 8.370 nan 0.000 0.489 102 S N 1.789 117.535 115.700 0.077 0.000 2.540 102 S HA 0.071 4.543 4.470 0.003 0.000 0.218 102 S C 1.082 175.732 174.600 0.084 0.000 0.977 102 S CA -0.082 58.161 58.200 0.071 0.000 0.918 102 S CB 0.358 63.588 63.200 0.051 0.000 0.806 102 S HN 0.314 nan 8.310 nan 0.000 0.496 103 V N 2.142 122.113 119.914 0.095 0.000 2.922 103 V HA 0.331 4.453 4.120 0.003 0.000 0.242 103 V C 1.274 177.472 176.094 0.173 0.000 1.094 103 V CA 0.451 62.824 62.300 0.121 0.000 1.106 103 V CB -0.307 31.558 31.823 0.070 0.000 0.799 103 V HN 0.693 nan 8.190 nan 0.000 0.474 104 I N -1.231 119.421 120.570 0.137 0.000 3.004 104 I HA 0.537 4.709 4.170 0.003 0.000 0.287 104 I C 0.108 176.320 176.117 0.159 0.000 1.144 104 I CA 0.434 61.826 61.300 0.153 0.000 1.353 104 I CB 1.017 39.097 38.000 0.134 0.000 1.417 104 I HN 0.098 nan 8.210 nan 0.000 0.602 105 S N 2.537 118.329 115.700 0.153 0.000 2.618 105 S HA 0.554 5.026 4.470 0.003 0.000 0.277 105 S C 0.120 174.756 174.600 0.061 0.000 1.138 105 S CA -0.906 57.361 58.200 0.113 0.000 0.844 105 S CB 1.724 64.995 63.200 0.118 0.000 1.127 105 S HN 0.720 nan 8.310 nan 0.000 0.474 106 L N 2.043 123.291 121.223 0.041 0.000 2.585 106 L HA 0.301 4.643 4.340 0.003 0.000 0.226 106 L C 0.735 177.609 176.870 0.007 0.000 1.113 106 L CA 0.060 54.899 54.840 -0.001 0.000 0.876 106 L CB 0.109 42.176 42.059 0.013 0.000 1.072 106 L HN 0.673 nan 8.230 nan 0.000 0.468 107 S N -1.409 114.309 115.700 0.029 0.000 2.704 107 S HA 0.846 5.318 4.470 0.003 0.000 0.296 107 S C 0.115 174.740 174.600 0.041 0.000 1.138 107 S CA -0.086 58.130 58.200 0.026 0.000 0.875 107 S CB 2.413 65.626 63.200 0.020 0.000 1.151 107 S HN 0.291 nan 8.310 nan 0.000 0.500 108 G N 1.259 110.079 108.800 0.033 0.000 2.593 108 G HA2 -0.198 3.764 3.960 0.003 0.000 0.237 108 G HA3 -0.198 3.764 3.960 0.003 0.000 0.237 108 G C -0.112 174.834 174.900 0.077 0.000 1.312 108 G CA 0.449 45.570 45.100 0.035 0.000 0.896 108 G HN 0.739 nan 8.290 nan 0.000 0.574 109 D N -0.306 120.149 120.400 0.092 0.000 2.183 109 D HA -0.003 4.639 4.640 0.003 0.000 0.203 109 D C 1.733 178.234 176.300 0.334 0.000 0.969 109 D CA 1.344 55.448 54.000 0.174 0.000 0.842 109 D CB -0.250 40.641 40.800 0.152 0.000 0.957 109 D HN 0.635 nan 8.370 nan 0.000 0.484 110 H N 0.089 119.224 119.070 0.107 0.000 2.566 110 H HA 0.370 4.925 4.556 -0.001 0.000 0.280 110 H C 0.376 175.838 175.328 0.223 0.000 1.042 110 H CA -0.632 55.516 56.048 0.165 0.000 1.168 110 H CB 0.363 30.167 29.762 0.069 0.000 1.340 110 H HN -0.015 nan 8.280 nan 0.000 0.597 111 A N 1.753 124.717 122.820 0.241 0.000 2.492 111 A HA 0.105 4.427 4.320 0.003 0.000 0.254 111 A C 1.320 178.875 177.584 -0.048 0.000 1.091 111 A CA -0.232 51.852 52.037 0.079 0.000 0.768 111 A CB -0.374 18.641 19.000 0.025 0.000 1.028 111 A HN 0.620 nan 8.150 nan 0.000 0.498 112 I N 1.032 121.525 120.570 -0.127 0.000 3.883 112 I HA 0.252 4.424 4.170 0.003 0.000 0.326 112 I C -0.288 175.639 176.117 -0.316 0.000 1.283 112 I CA -0.485 60.635 61.300 -0.300 0.000 1.161 112 I CB -0.148 37.682 38.000 -0.282 0.000 1.012 112 I HN 0.273 nan 8.210 nan 0.000 0.421 113 I N 3.578 124.011 120.570 -0.227 0.000 2.683 113 I HA 0.134 4.306 4.170 0.003 0.000 0.286 113 I C 1.571 177.586 176.117 -0.169 0.000 1.175 113 I CA 1.218 62.408 61.300 -0.184 0.000 1.429 113 I CB -0.173 37.759 38.000 -0.114 0.000 1.371 113 I HN 0.596 nan 8.210 nan 0.000 0.569 114 G N 6.141 114.855 108.800 -0.144 0.000 2.179 114 G HA2 -0.258 3.704 3.960 0.003 0.000 0.260 114 G HA3 -0.258 3.704 3.960 0.003 0.000 0.260 114 G C 0.633 175.455 174.900 -0.128 0.000 0.977 114 G CA -0.063 44.971 45.100 -0.109 0.000 0.641 114 G HN 0.604 nan 8.290 nan 0.000 0.533 115 R N -0.524 119.854 120.500 -0.203 0.000 2.730 115 R HA 0.695 5.038 4.340 0.003 0.000 0.228 115 R C -0.486 175.735 176.300 -0.132 0.000 1.312 115 R CA -0.258 55.712 56.100 -0.217 0.000 1.093 115 R CB 0.455 30.500 30.300 -0.424 0.000 1.583 115 R HN 0.117 nan 8.270 nan 0.000 0.535 116 T N 1.602 116.111 114.554 -0.076 0.000 2.792 116 T HA 0.291 4.643 4.350 0.003 0.000 0.280 116 T C -0.933 173.782 174.700 0.026 0.000 0.990 116 T CA -0.613 61.479 62.100 -0.013 0.000 0.960 116 T CB 1.154 70.032 68.868 0.017 0.000 0.939 116 T HN 0.177 nan 8.240 nan 0.000 0.439 117 L N 5.584 126.819 121.223 0.019 0.000 2.265 117 L HA 0.622 4.964 4.340 0.003 0.000 0.288 117 L C -0.900 176.001 176.870 0.052 0.000 1.058 117 L CA -0.115 54.745 54.840 0.034 0.000 0.809 117 L CB 0.491 42.590 42.059 0.066 0.000 1.179 117 L HN 0.413 nan 8.230 nan 0.000 0.429 118 V N 5.804 125.778 119.914 0.100 0.000 2.555 118 V HA 0.483 4.605 4.120 0.003 0.000 0.302 118 V C -0.364 175.832 176.094 0.171 0.000 1.038 118 V CA -0.800 61.524 62.300 0.040 0.000 0.887 118 V CB 1.808 33.536 31.823 -0.159 0.000 0.991 118 V HN 0.553 nan 8.190 nan 0.000 0.434 119 V N 4.892 124.880 119.914 0.124 0.000 2.427 119 V HA 0.554 4.676 4.120 0.003 0.000 0.286 119 V C -0.363 175.764 176.094 0.055 0.000 1.034 119 V CA -0.163 62.282 62.300 0.240 0.000 0.893 119 V CB 1.225 33.163 31.823 0.192 0.000 0.982 119 V HN 0.909 nan 8.190 nan 0.000 0.452 120 H N 3.720 122.957 119.070 0.277 0.000 2.595 120 H HA 0.327 4.886 4.556 0.004 0.000 0.346 120 H C 0.538 176.049 175.328 0.304 0.000 1.181 120 H CA -0.255 55.950 56.048 0.261 0.000 1.242 120 H CB 2.179 32.130 29.762 0.314 0.000 1.652 120 H HN 0.806 nan 8.280 nan 0.000 0.548 121 E N 1.263 121.682 120.200 0.365 0.000 2.077 121 E HA -0.088 4.264 4.350 0.003 0.000 0.193 121 E C -0.249 176.522 176.600 0.286 0.000 0.989 121 E CA 1.156 57.745 56.400 0.315 0.000 0.800 121 E CB 0.403 30.219 29.700 0.192 0.000 0.746 121 E HN 0.419 nan 8.360 nan 0.000 0.452 122 K N -0.526 119.990 120.400 0.193 0.000 2.258 122 K HA 0.523 4.845 4.320 0.003 0.000 0.236 122 K C -0.645 175.979 176.600 0.040 0.000 1.008 122 K CA -0.613 55.703 56.287 0.047 0.000 0.869 122 K CB 1.651 34.184 32.500 0.055 0.000 1.171 122 K HN 0.017 nan 8.250 nan 0.000 0.447 123 A N 1.092 123.890 122.820 -0.036 0.000 2.466 123 A HA 0.002 4.324 4.320 0.003 0.000 0.238 123 A C 0.043 177.655 177.584 0.046 0.000 1.074 123 A CA 0.033 52.064 52.037 -0.010 0.000 0.774 123 A CB 0.072 19.049 19.000 -0.039 0.000 1.015 123 A HN 0.747 nan 8.150 nan 0.000 0.498 143 R N 1.061 121.566 120.500 0.008 0.000 2.239 143 R HA 0.474 4.816 4.340 0.003 0.000 0.332 143 R C 0.546 176.790 176.300 -0.094 0.000 0.988 143 R CA -0.617 55.391 56.100 -0.155 0.000 0.859 143 R CB 0.731 30.892 30.300 -0.230 0.000 1.148 143 R HN 0.596 nan 8.270 nan 0.000 0.482 144 L N 1.238 122.416 121.223 -0.073 0.000 2.072 144 L HA 0.107 4.449 4.340 0.003 0.000 0.205 144 L C 0.920 177.757 176.870 -0.055 0.000 1.079 144 L CA 0.942 55.756 54.840 -0.043 0.000 0.752 144 L CB -0.086 41.949 42.059 -0.040 0.000 0.906 144 L HN 0.601 nan 8.230 nan 0.000 0.436 145 A N -0.975 121.805 122.820 -0.067 0.000 2.604 145 A HA 0.809 5.131 4.320 0.003 0.000 0.295 145 A C -1.431 176.123 177.584 -0.049 0.000 1.067 145 A CA 0.024 52.032 52.037 -0.047 0.000 0.683 145 A CB 1.414 20.397 19.000 -0.028 0.000 1.281 145 A HN 0.058 nan 8.150 nan 0.000 0.407 146 A N -0.175 122.622 122.820 -0.038 0.000 2.566 146 A HA 1.006 5.328 4.320 0.003 0.000 0.292 146 A C -0.190 177.390 177.584 -0.007 0.000 1.112 146 A CA -0.263 51.755 52.037 -0.030 0.000 0.707 146 A CB 1.779 20.740 19.000 -0.064 0.000 1.302 146 A HN 2.490 nan 8.150 nan 0.000 0.409 147 G N -0.494 108.310 108.800 0.006 0.000 2.766 147 G HA2 0.563 4.525 3.960 0.003 0.000 0.297 147 G HA3 0.563 4.525 3.960 0.003 0.000 0.297 147 G C -1.170 173.733 174.900 0.005 0.000 1.431 147 G CA -0.417 44.689 45.100 0.010 0.000 1.042 147 G HN 1.009 nan 8.290 nan 0.000 0.542 148 V N 2.770 122.680 119.914 -0.006 0.000 2.585 148 V HA 0.125 4.247 4.120 0.003 0.000 0.296 148 V C 0.761 176.836 176.094 -0.031 0.000 1.035 148 V CA 0.095 62.381 62.300 -0.023 0.000 1.084 148 V CB 0.878 32.688 31.823 -0.022 0.000 0.953 148 V HN 0.540 nan 8.190 nan 0.000 0.483 149 I N 4.868 125.393 120.570 -0.075 0.000 2.379 149 I HA 0.456 4.628 4.170 0.003 0.000 0.290 149 I C 0.924 176.979 176.117 -0.103 0.000 1.063 149 I CA 0.580 61.811 61.300 -0.114 0.000 1.351 149 I CB 0.547 38.376 38.000 -0.285 0.000 1.410 149 I HN 0.735 nan 8.210 nan 0.000 0.505 150 G N 6.356 115.123 108.800 -0.057 0.000 2.630 150 G HA2 0.695 4.657 3.960 0.003 0.000 0.296 150 G HA3 0.695 4.657 3.960 0.003 0.000 0.296 150 G C -0.601 174.283 174.900 -0.027 0.000 1.285 150 G CA -0.858 44.216 45.100 -0.043 0.000 0.958 150 G HN 0.436 nan 8.290 nan 0.000 0.479 151 I N 0.967 121.525 120.570 -0.020 0.000 2.588 151 I HA 0.395 4.567 4.170 0.003 0.000 0.283 151 I C 0.850 176.974 176.117 0.011 0.000 1.119 151 I CA -0.038 61.259 61.300 -0.004 0.000 1.419 151 I CB 1.295 39.293 38.000 -0.004 0.000 1.394 151 I HN 0.514 nan 8.210 nan 0.000 0.562 152 A N 5.947 128.783 122.820 0.027 0.000 2.350 152 A HA 0.517 4.839 4.320 0.003 0.000 0.318 152 A C -0.420 177.188 177.584 0.039 0.000 1.132 152 A CA -0.573 51.484 52.037 0.034 0.000 0.811 152 A CB 1.452 20.479 19.000 0.044 0.000 1.313 152 A HN 0.724 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.823 119.800 0.038 0.000 2.315 153 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481