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 3ecu_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPXXXX XXXXXXXXXH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADXXXXXX XXXXXXXXXX XSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 T N -1.162 113.423 114.554 0.052 0.000 3.037 2 T HA 0.320 4.671 4.350 0.002 0.000 0.252 2 T C 0.588 175.351 174.700 0.106 0.000 1.073 2 T CA 0.887 63.033 62.100 0.075 0.000 1.091 2 T CB -0.109 68.803 68.868 0.073 0.000 0.935 2 T HN 0.591 nan 8.240 nan 0.000 0.488 3 K N 0.510 120.967 120.400 0.094 0.000 2.426 3 K HA 0.805 5.126 4.320 0.002 0.000 0.251 3 K C -1.345 175.304 176.600 0.081 0.000 0.941 3 K CA -0.823 55.534 56.287 0.117 0.000 0.808 3 K CB 2.590 35.160 32.500 0.117 0.000 1.265 3 K HN 0.251 nan 8.250 nan 0.000 0.432 4 A N 1.110 123.996 122.820 0.109 0.000 2.609 4 A HA 0.833 5.154 4.320 0.002 0.000 0.291 4 A C -1.771 175.899 177.584 0.144 0.000 1.096 4 A CA -0.697 51.382 52.037 0.070 0.000 0.684 4 A CB 1.940 20.914 19.000 -0.043 0.000 1.282 4 A HN 0.403 nan 8.150 nan 0.000 0.412 5 V N -0.942 119.035 119.914 0.105 0.000 3.147 5 V HA 0.739 4.860 4.120 0.002 0.000 0.306 5 V C -1.510 174.647 176.094 0.106 0.000 1.209 5 V CA -0.165 62.190 62.300 0.091 0.000 1.023 5 V CB 1.994 33.822 31.823 0.008 0.000 1.059 5 V HN 1.832 nan 8.190 nan 0.000 0.435 6 C N 4.183 123.540 119.300 0.094 0.000 2.752 6 C HA 0.733 5.194 4.460 0.002 0.000 0.360 6 C C -1.085 173.930 174.990 0.043 0.000 1.081 6 C CA -0.345 58.728 59.018 0.091 0.000 1.272 6 C CB 0.805 28.657 27.740 0.187 0.000 1.754 6 C HN 0.803 nan 8.230 nan 0.000 0.483 7 V N 7.066 126.996 119.914 0.027 0.000 2.350 7 V HA 0.446 4.568 4.120 0.002 0.000 0.276 7 V C -0.302 175.806 176.094 0.023 0.000 1.028 7 V CA -0.433 61.877 62.300 0.016 0.000 0.860 7 V CB 1.131 32.957 31.823 0.005 0.000 0.990 7 V HN 0.658 nan 8.190 nan 0.000 0.453 8 L N 5.838 127.079 121.223 0.030 0.000 2.307 8 L HA 0.656 4.997 4.340 0.002 0.000 0.282 8 L C 0.036 176.913 176.870 0.011 0.000 1.051 8 L CA -0.111 54.749 54.840 0.033 0.000 0.804 8 L CB 1.120 43.215 42.059 0.061 0.000 1.197 8 L HN 0.630 nan 8.230 nan 0.000 0.431 9 K N 0.925 121.325 120.400 0.000 0.000 2.572 9 K HA 0.699 5.020 4.320 0.002 0.000 0.263 9 K C -0.641 175.949 176.600 -0.017 0.000 0.932 9 K CA -0.616 55.666 56.287 -0.009 0.000 0.838 9 K CB 2.622 35.117 32.500 -0.008 0.000 1.366 9 K HN 0.780 nan 8.250 nan 0.000 0.425 10 G N 0.311 109.098 108.800 -0.021 0.000 2.911 10 G HA2 0.189 4.150 3.960 0.002 0.000 0.299 10 G HA3 0.189 4.150 3.960 0.002 0.000 0.299 10 G C -0.409 174.477 174.900 -0.024 0.000 1.283 10 G CA -0.407 44.676 45.100 -0.028 0.000 0.805 10 G HN 0.500 nan 8.290 nan 0.000 0.548 11 D N -0.029 120.356 120.400 -0.025 0.000 2.117 11 D HA 0.055 4.696 4.640 0.002 0.000 0.198 11 D C 1.776 178.065 176.300 -0.017 0.000 0.982 11 D CA 1.415 55.404 54.000 -0.020 0.000 0.828 11 D CB -0.336 40.453 40.800 -0.019 0.000 0.967 11 D HN 0.429 nan 8.370 nan 0.000 0.464 12 G N 0.737 109.525 108.800 -0.020 0.000 2.531 12 G HA2 0.263 4.225 3.960 0.002 0.000 0.253 12 G HA3 0.263 4.225 3.960 0.002 0.000 0.253 12 G C -1.574 173.314 174.900 -0.020 0.000 1.439 12 G CA -0.382 44.707 45.100 -0.019 0.000 1.056 12 G HN 0.019 nan 8.290 nan 0.000 0.555 13 P HA 0.106 nan 4.420 nan 0.000 0.245 13 P C 0.324 177.609 177.300 -0.026 0.000 1.206 13 P CA -0.105 62.983 63.100 -0.020 0.000 0.781 13 P CB 0.093 31.784 31.700 -0.016 0.000 0.994 14 V N 2.966 122.858 119.914 -0.037 0.000 2.434 14 V HA 0.019 4.140 4.120 0.002 0.000 0.281 14 V C 0.613 176.689 176.094 -0.030 0.000 1.005 14 V CA 0.587 62.859 62.300 -0.046 0.000 1.089 14 V CB -1.206 30.575 31.823 -0.069 0.000 0.978 14 V HN 0.347 nan 8.190 nan 0.000 0.474 15 Q N 4.088 123.874 119.800 -0.024 0.000 2.340 15 Q HA 0.827 5.168 4.340 0.002 0.000 0.276 15 Q C -0.540 175.455 176.000 -0.008 0.000 1.048 15 Q CA -0.782 55.014 55.803 -0.012 0.000 0.832 15 Q CB 2.670 31.402 28.738 -0.010 0.000 1.373 15 Q HN 0.661 nan 8.270 nan 0.000 0.409 16 G N 1.233 110.034 108.800 0.002 0.000 2.682 16 G HA2 0.699 4.660 3.960 0.002 0.000 0.290 16 G HA3 0.699 4.660 3.960 0.002 0.000 0.290 16 G C -1.485 173.415 174.900 0.000 0.000 1.425 16 G CA -0.959 44.142 45.100 0.002 0.000 0.807 16 G HN 0.596 nan 8.290 nan 0.000 0.482 17 I N 1.169 121.728 120.570 -0.018 0.000 2.503 17 I HA 0.287 4.458 4.170 0.002 0.000 0.282 17 I C -1.060 174.995 176.117 -0.103 0.000 1.059 17 I CA -0.612 60.661 61.300 -0.045 0.000 1.081 17 I CB 1.823 39.792 38.000 -0.052 0.000 1.210 17 I HN 0.093 nan 8.210 nan 0.000 0.450 18 I N 4.974 125.483 120.570 -0.102 0.000 2.321 18 I HA 0.299 4.471 4.170 0.002 0.000 0.291 18 I C -0.003 175.863 176.117 -0.418 0.000 0.998 18 I CA -0.638 60.516 61.300 -0.244 0.000 1.227 18 I CB 0.902 38.838 38.000 -0.106 0.000 1.368 18 I HN 0.522 nan 8.210 nan 0.000 0.466 19 N N 6.148 124.374 118.700 -0.791 0.000 2.498 19 N HA 0.556 5.297 4.740 0.002 0.000 0.287 19 N C -0.991 173.887 175.510 -1.054 0.000 1.097 19 N CA -0.194 52.271 53.050 -0.974 0.000 0.973 19 N CB 0.981 38.364 38.487 -1.841 0.000 1.153 19 N HN 0.211 nan 8.380 nan 0.000 0.472 20 F N 0.124 119.853 119.950 -0.369 0.000 2.492 20 F HA 0.506 5.033 4.527 -0.001 0.000 0.327 20 F C 0.371 176.226 175.800 0.091 0.000 1.079 20 F CA -0.787 57.167 58.000 -0.076 0.000 0.967 20 F CB 1.610 40.594 39.000 -0.026 0.000 1.169 20 F HN 0.337 nan 8.300 nan 0.000 0.472 21 E N 1.537 122.001 120.200 0.440 0.000 2.311 21 E HA 0.227 4.578 4.350 0.002 0.000 0.281 21 E C -1.746 175.008 176.600 0.256 0.000 0.905 21 E CA -0.623 55.999 56.400 0.370 0.000 0.778 21 E CB 1.735 31.721 29.700 0.476 0.000 1.240 21 E HN 0.727 nan 8.360 nan 0.000 0.410 22 Q N 4.447 124.354 119.800 0.179 0.000 2.558 22 Q HA 0.169 4.510 4.340 0.002 0.000 0.252 22 Q C 0.419 176.475 176.000 0.093 0.000 1.015 22 Q CA -0.265 55.614 55.803 0.128 0.000 0.720 22 Q CB 0.730 29.535 28.738 0.112 0.000 1.215 22 Q HN 0.595 nan 8.270 nan 0.000 0.500 23 K N 1.400 121.849 120.400 0.081 0.000 2.360 23 K HA -0.159 4.162 4.320 0.002 0.000 0.201 23 K C -0.139 176.487 176.600 0.044 0.000 1.046 23 K CA 1.248 57.569 56.287 0.056 0.000 0.940 23 K CB 0.041 32.566 32.500 0.041 0.000 0.748 23 K HN 0.495 nan 8.250 nan 0.000 0.465 24 E N -0.736 119.491 120.200 0.046 0.000 2.343 24 E HA 0.225 4.576 4.350 0.002 0.000 0.278 24 E C -0.218 176.404 176.600 0.036 0.000 0.910 24 E CA -0.691 55.731 56.400 0.036 0.000 0.757 24 E CB 1.789 31.505 29.700 0.027 0.000 1.218 24 E HN -0.108 nan 8.360 nan 0.000 0.435 25 S N 2.396 118.113 115.700 0.029 0.000 2.444 25 S HA -0.335 4.136 4.470 0.002 0.000 0.274 25 S C 0.971 175.585 174.600 0.023 0.000 1.130 25 S CA 2.722 60.936 58.200 0.024 0.000 1.243 25 S CB -0.654 62.555 63.200 0.015 0.000 1.166 25 S HN 0.728 nan 8.310 nan 0.000 0.439 26 N N 0.345 119.056 118.700 0.018 0.000 2.236 26 N HA 0.296 5.037 4.740 0.002 0.000 0.196 26 N C 0.580 176.105 175.510 0.026 0.000 1.114 26 N CA 0.241 53.300 53.050 0.014 0.000 0.859 26 N CB 0.338 38.825 38.487 0.001 0.000 0.982 26 N HN 0.402 nan 8.380 nan 0.000 0.493 27 G N 1.721 110.540 108.800 0.033 0.000 2.683 27 G HA2 0.219 4.181 3.960 0.002 0.000 0.260 27 G HA3 0.219 4.181 3.960 0.002 0.000 0.260 27 G C -2.299 172.635 174.900 0.057 0.000 1.238 27 G CA -0.742 44.382 45.100 0.040 0.000 0.934 27 G HN -0.045 nan 8.290 nan 0.000 0.534 28 P HA 0.295 nan 4.420 nan 0.000 0.276 28 P C -0.654 176.708 177.300 0.103 0.000 1.244 28 P CA -0.384 62.763 63.100 0.077 0.000 0.801 28 P CB 1.474 33.212 31.700 0.063 0.000 1.006 29 V N 2.577 122.572 119.914 0.134 0.000 2.370 29 V HA 0.239 4.360 4.120 0.002 0.000 0.283 29 V C 0.540 176.754 176.094 0.200 0.000 1.023 29 V CA -0.659 61.755 62.300 0.191 0.000 0.857 29 V CB 0.796 32.762 31.823 0.238 0.000 0.985 29 V HN 0.404 nan 8.190 nan 0.000 0.443 30 K N 3.707 124.242 120.400 0.226 0.000 2.315 30 K HA 0.322 4.643 4.320 0.002 0.000 0.291 30 K C -0.277 176.530 176.600 0.345 0.000 1.074 30 K CA -0.145 56.294 56.287 0.253 0.000 0.936 30 K CB 1.315 33.930 32.500 0.192 0.000 1.049 30 K HN 0.562 nan 8.250 nan 0.000 0.471 31 V N 5.355 125.372 119.914 0.173 0.000 2.389 31 V HA 0.467 4.588 4.120 0.002 0.000 0.264 31 V C -0.989 175.187 176.094 0.138 0.000 1.049 31 V CA -0.324 61.933 62.300 -0.071 0.000 0.932 31 V CB -0.532 31.100 31.823 -0.318 0.000 1.011 31 V HN 0.800 nan 8.190 nan 0.000 0.475 32 W N 5.500 126.702 121.300 -0.163 0.000 2.992 32 W HA 1.002 5.661 4.660 -0.001 0.000 0.342 32 W C -0.127 176.340 176.519 -0.087 0.000 1.176 32 W CA -0.215 57.075 57.345 -0.092 0.000 1.118 32 W CB 1.191 30.616 29.460 -0.058 0.000 1.457 32 W HN 1.094 nan 8.180 nan 0.000 0.573 33 G N 0.276 109.102 108.800 0.043 0.000 2.302 33 G HA2 0.360 4.321 3.960 0.002 0.000 0.264 33 G HA3 0.360 4.321 3.960 0.002 0.000 0.264 33 G C -1.537 173.359 174.900 -0.007 0.000 1.335 33 G CA -0.386 44.675 45.100 -0.064 0.000 0.982 33 G HN 1.048 nan 8.290 nan 0.000 0.473 34 S N -0.625 115.056 115.700 -0.032 0.000 2.619 34 S HA 0.705 5.176 4.470 0.002 0.000 0.280 34 S C -0.597 173.982 174.600 -0.035 0.000 1.150 34 S CA -0.631 57.553 58.200 -0.025 0.000 0.978 34 S CB 0.678 63.876 63.200 -0.003 0.000 1.041 34 S HN 0.715 nan 8.310 nan 0.000 0.485 35 I N 5.140 125.679 120.570 -0.052 0.000 2.359 35 I HA 0.464 4.636 4.170 0.002 0.000 0.294 35 I C 0.252 176.347 176.117 -0.037 0.000 0.987 35 I CA -0.713 60.559 61.300 -0.046 0.000 1.225 35 I CB 1.502 39.458 38.000 -0.073 0.000 1.366 35 I HN 0.587 nan 8.210 nan 0.000 0.466 36 K N 3.221 123.604 120.400 -0.029 0.000 2.303 36 K HA 0.778 5.099 4.320 0.002 0.000 0.233 36 K C 0.711 177.292 176.600 -0.032 0.000 1.046 36 K CA -0.401 55.871 56.287 -0.024 0.000 0.895 36 K CB 1.392 33.883 32.500 -0.014 0.000 1.220 36 K HN 0.714 nan 8.250 nan 0.000 0.470 37 G N -0.294 108.492 108.800 -0.024 0.000 2.153 37 G HA2 -0.213 3.748 3.960 0.002 0.000 0.252 37 G HA3 -0.213 3.748 3.960 0.002 0.000 0.252 37 G C -0.581 174.293 174.900 -0.043 0.000 0.994 37 G CA 0.331 45.415 45.100 -0.027 0.000 0.698 37 G HN 0.290 nan 8.290 nan 0.000 0.521 38 L N 1.646 122.841 121.223 -0.048 0.000 2.343 38 L HA 0.681 5.022 4.340 0.002 0.000 0.275 38 L C 1.498 178.379 176.870 0.019 0.000 1.056 38 L CA -0.049 54.742 54.840 -0.082 0.000 0.804 38 L CB 1.202 43.193 42.059 -0.113 0.000 1.203 38 L HN 0.410 nan 8.230 nan 0.000 0.440 39 T N -0.088 114.511 114.554 0.076 0.000 2.932 39 T HA 0.107 4.458 4.350 0.002 0.000 0.312 39 T C 0.257 175.089 174.700 0.219 0.000 1.071 39 T CA -0.601 61.597 62.100 0.163 0.000 1.128 39 T CB 0.287 69.262 68.868 0.178 0.000 0.984 39 T HN 0.621 nan 8.240 nan 0.000 0.549 40 E N 0.966 121.228 120.200 0.104 0.000 2.392 40 E HA 0.427 4.778 4.350 0.002 0.000 0.264 40 E C 0.826 177.434 176.600 0.014 0.000 1.024 40 E CA 0.706 57.142 56.400 0.059 0.000 0.903 40 E CB -0.207 29.510 29.700 0.028 0.000 0.963 40 E HN 1.121 nan 8.360 nan 0.000 0.432 41 G N 2.189 110.972 108.800 -0.028 0.000 2.384 41 G HA2 -0.143 3.818 3.960 0.002 0.000 0.204 41 G HA3 -0.143 3.818 3.960 0.002 0.000 0.204 41 G C -1.684 173.076 174.900 -0.233 0.000 1.237 41 G CA -0.462 44.566 45.100 -0.119 0.000 1.060 41 G HN 0.513 nan 8.290 nan 0.000 0.514 42 L N 1.552 122.565 121.223 -0.350 0.000 2.305 42 L HA 0.692 5.033 4.340 0.002 0.000 0.284 42 L C -0.423 176.202 176.870 -0.408 0.000 1.013 42 L CA -0.848 53.830 54.840 -0.270 0.000 0.819 42 L CB 1.277 43.253 42.059 -0.138 0.000 1.227 42 L HN 0.662 nan 8.230 nan 0.000 0.417 43 H N 3.043 122.126 119.070 0.022 0.000 2.505 43 H HA 0.435 4.992 4.556 0.002 0.000 0.338 43 H C 0.230 175.640 175.328 0.137 0.000 1.057 43 H CA -0.588 55.508 56.048 0.081 0.000 1.202 43 H CB 1.755 31.557 29.762 0.067 0.000 1.466 43 H HN 0.767 nan 8.280 nan 0.000 0.499 44 G N 2.049 111.036 108.800 0.310 0.000 2.321 44 G HA2 0.078 4.039 3.960 0.002 0.000 0.237 44 G HA3 0.078 4.039 3.960 0.002 0.000 0.237 44 G C -0.858 174.351 174.900 0.515 0.000 1.282 44 G CA 0.146 45.436 45.100 0.316 0.000 0.886 44 G HN 0.379 nan 8.290 nan 0.000 0.528 45 F N 2.650 122.633 119.950 0.055 0.000 2.577 45 F HA 0.489 5.016 4.527 -0.000 0.000 0.344 45 F C -0.492 175.259 175.800 -0.082 0.000 1.145 45 F CA -1.211 56.845 58.000 0.094 0.000 0.996 45 F CB 1.267 40.281 39.000 0.022 0.000 1.248 45 F HN 0.555 nan 8.300 nan 0.000 0.447 46 H N 2.050 121.203 119.070 0.137 0.000 2.895 46 H HA 0.674 5.231 4.556 0.003 0.000 0.373 46 H C -1.154 174.206 175.328 0.052 0.000 1.174 46 H CA -0.927 55.143 56.048 0.036 0.000 1.144 46 H CB 2.244 32.045 29.762 0.066 0.000 1.793 46 H HN 0.192 nan 8.280 nan 0.000 0.551 47 V N 3.049 123.038 119.914 0.125 0.000 2.383 47 V HA 0.171 4.292 4.120 0.002 0.000 0.275 47 V C 0.155 176.317 176.094 0.113 0.000 1.036 47 V CA -0.506 61.858 62.300 0.107 0.000 0.889 47 V CB 0.410 32.264 31.823 0.053 0.000 0.985 47 V HN 0.711 nan 8.190 nan 0.000 0.459 48 H N 2.524 121.648 119.070 0.090 0.000 2.496 48 H HA 0.259 4.817 4.556 0.004 0.000 0.342 48 H C 0.843 176.107 175.328 -0.107 0.000 1.170 48 H CA -0.436 55.649 56.048 0.061 0.000 1.274 48 H CB 2.205 32.010 29.762 0.072 0.000 1.538 48 H HN 0.741 nan 8.280 nan 0.000 0.542 49 E N 1.528 121.632 120.200 -0.159 0.000 2.085 49 E HA -0.134 4.217 4.350 0.002 0.000 0.194 49 E C -0.468 175.711 176.600 -0.702 0.000 0.994 49 E CA 1.283 57.345 56.400 -0.563 0.000 0.801 49 E CB 0.245 29.334 29.700 -1.018 0.000 0.743 49 E HN 0.238 nan 8.360 nan 0.000 0.453 50 F N -1.271 118.668 119.950 -0.018 0.000 2.508 50 F HA 0.431 4.961 4.527 0.004 0.000 0.325 50 F C 0.905 176.674 175.800 -0.052 0.000 1.090 50 F CA -0.822 57.149 58.000 -0.048 0.000 0.945 50 F CB 1.820 40.806 39.000 -0.024 0.000 1.156 50 F HN -0.179 nan 8.300 nan 0.000 0.463 51 G N 0.853 109.726 108.800 0.122 0.000 3.709 51 G HA2 0.055 4.017 3.960 0.002 0.000 0.272 51 G HA3 0.055 4.017 3.960 0.002 0.000 0.272 51 G C -0.695 174.232 174.900 0.045 0.000 1.259 51 G CA -0.152 44.971 45.100 0.038 0.000 1.512 51 G HN 0.499 nan 8.290 nan 0.000 0.625 52 D N 0.464 120.911 120.400 0.078 0.000 2.373 52 D HA 0.094 4.735 4.640 0.002 0.000 0.227 52 D C 0.301 176.611 176.300 0.016 0.000 1.091 52 D CA -0.554 53.465 54.000 0.032 0.000 0.840 52 D CB 1.026 41.836 40.800 0.016 0.000 1.060 52 D HN 0.138 nan 8.370 nan 0.000 0.502 53 N N 1.968 120.666 118.700 -0.003 0.000 2.279 53 N HA -0.042 4.699 4.740 0.002 0.000 0.226 53 N C 1.214 176.713 175.510 -0.018 0.000 1.126 53 N CA 0.183 53.227 53.050 -0.011 0.000 0.846 53 N CB 0.293 38.772 38.487 -0.013 0.000 1.050 53 N HN 0.328 nan 8.380 nan 0.000 0.502 54 T N -4.253 110.288 114.554 -0.021 0.000 3.023 54 T HA 0.132 4.483 4.350 0.002 0.000 0.266 54 T C 1.142 175.827 174.700 -0.025 0.000 1.093 54 T CA 0.643 62.728 62.100 -0.025 0.000 1.129 54 T CB 0.060 68.909 68.868 -0.032 0.000 0.899 54 T HN 0.134 nan 8.240 nan 0.000 0.491 55 A N 0.309 123.114 122.820 -0.025 0.000 2.676 55 A HA 0.766 5.087 4.320 0.002 0.000 0.297 55 A C 1.185 178.754 177.584 -0.025 0.000 1.132 55 A CA 0.039 52.062 52.037 -0.024 0.000 0.972 55 A CB -0.637 18.348 19.000 -0.025 0.000 1.197 55 A HN 1.151 nan 8.150 nan 0.000 0.524 56 G N -1.030 107.754 108.800 -0.026 0.000 2.512 56 G HA2 -0.268 3.693 3.960 0.002 0.000 0.240 56 G HA3 -0.268 3.693 3.960 0.002 0.000 0.240 56 G C 0.860 175.736 174.900 -0.041 0.000 1.246 56 G CA -0.101 44.979 45.100 -0.032 0.000 0.919 56 G HN 0.705 nan 8.290 nan 0.000 0.577 57 c N 0.984 119.549 118.600 -0.060 0.000 2.562 57 c HA 0.259 4.830 4.570 0.002 0.000 0.266 57 c C 2.936 176.967 174.090 -0.098 0.000 1.382 57 c CA 1.637 57.911 56.329 -0.093 0.000 1.742 57 c CB -1.450 40.979 42.510 -0.136 0.000 1.812 57 c HN 0.809 nan 8.230 nan 0.000 0.559 58 T N 0.964 115.481 114.554 -0.061 0.000 2.995 58 T HA -0.106 4.245 4.350 0.002 0.000 0.269 58 T C 1.885 176.582 174.700 -0.005 0.000 1.091 58 T CA 1.632 63.709 62.100 -0.039 0.000 1.128 58 T CB -0.244 68.609 68.868 -0.025 0.000 0.891 58 T HN 0.742 nan 8.240 nan 0.000 0.492 59 S N 1.526 117.224 115.700 -0.002 0.000 2.496 59 S HA 0.297 4.769 4.470 0.002 0.000 0.224 59 S C 2.338 176.996 174.600 0.097 0.000 0.996 59 S CA 0.369 58.580 58.200 0.018 0.000 0.927 59 S CB -0.383 62.808 63.200 -0.015 0.000 0.774 59 S HN 0.465 nan 8.310 nan 0.000 0.524 60 A N 1.856 124.738 122.820 0.104 0.000 2.076 60 A HA 0.393 4.714 4.320 0.002 0.000 0.220 60 A C 1.738 179.507 177.584 0.307 0.000 1.160 60 A CA 1.203 53.350 52.037 0.182 0.000 0.653 60 A CB -1.479 17.550 19.000 0.049 0.000 0.801 60 A HN 1.513 nan 8.150 nan 0.000 0.455 61 G N -1.274 107.690 108.800 0.274 0.000 2.553 61 G HA2 -0.145 3.816 3.960 0.002 0.000 0.242 61 G HA3 -0.145 3.816 3.960 0.002 0.000 0.242 61 G C -2.454 172.576 174.900 0.217 0.000 1.277 61 G CA -0.043 45.243 45.100 0.310 0.000 0.910 61 G HN 0.629 nan 8.290 nan 0.000 0.576 62 P HA 0.401 nan 4.420 nan 0.000 0.310 62 P C -0.287 176.948 177.300 -0.108 0.000 1.309 62 P CA -0.665 62.427 63.100 -0.014 0.000 0.769 62 P CB 0.292 31.917 31.700 -0.125 0.000 1.327 63 H N -1.059 117.809 119.070 -0.338 0.000 3.034 63 H HA -0.002 4.557 4.556 0.004 0.000 0.324 63 H C -0.002 175.163 175.328 -0.271 0.000 1.015 63 H CA -0.515 55.251 56.048 -0.470 0.000 1.429 63 H CB -0.316 29.158 29.762 -0.481 0.000 1.429 63 H HN 0.232 nan 8.280 nan 0.000 0.585 64 F N 3.853 123.688 119.950 -0.193 0.000 2.538 64 F HA 0.006 4.535 4.527 0.004 0.000 0.382 64 F C -0.077 175.620 175.800 -0.171 0.000 1.069 64 F CA -0.429 57.452 58.000 -0.199 0.000 1.138 64 F CB -0.328 38.569 39.000 -0.172 0.000 1.068 64 F HN 0.510 nan 8.300 nan 0.000 0.556 65 N N 6.732 125.175 118.700 -0.429 0.000 2.685 65 N HA 0.395 5.137 4.740 0.002 0.000 0.252 65 N C -2.786 172.507 175.510 -0.362 0.000 1.261 65 N CA -1.181 51.605 53.050 -0.441 0.000 0.768 65 N CB 0.800 39.108 38.487 -0.297 0.000 1.304 65 N HN 0.238 nan 8.380 nan 0.000 0.536 81 V N 1.041 120.844 119.914 -0.185 0.000 2.343 81 V HA -0.159 3.962 4.120 0.002 0.000 0.247 81 V C 2.263 178.270 176.094 -0.145 0.000 1.051 81 V CA 2.636 64.741 62.300 -0.325 0.000 1.036 81 V CB -0.620 30.728 31.823 -0.792 0.000 0.654 81 V HN 0.955 nan 8.190 nan 0.000 0.451 82 G N -0.846 107.916 108.800 -0.064 0.000 2.848 82 G HA2 -0.123 3.838 3.960 0.002 0.000 0.208 82 G HA3 -0.123 3.838 3.960 0.002 0.000 0.208 82 G C 0.532 175.408 174.900 -0.040 0.000 1.152 82 G CA 0.059 45.179 45.100 0.034 0.000 0.789 82 G HN 0.449 nan 8.290 nan 0.000 0.531 83 D N 0.897 121.248 120.400 -0.081 0.000 2.416 83 D HA 0.125 4.766 4.640 0.002 0.000 0.240 83 D C 1.072 177.248 176.300 -0.206 0.000 1.250 83 D CA -0.105 53.771 54.000 -0.206 0.000 0.967 83 D CB 0.289 41.003 40.800 -0.143 0.000 1.059 83 D HN 0.124 nan 8.370 nan 0.000 0.512 84 L N 2.716 123.788 121.223 -0.252 0.000 2.685 84 L HA 0.268 4.609 4.340 0.002 0.000 0.233 84 L C 1.640 178.516 176.870 0.009 0.000 1.173 84 L CA -0.115 54.690 54.840 -0.058 0.000 0.961 84 L CB -0.272 41.785 42.059 -0.003 0.000 1.217 84 L HN 0.578 nan 8.230 nan 0.000 0.478 85 G N 0.723 109.465 108.800 -0.096 0.000 2.554 85 G HA2 -0.245 3.716 3.960 0.002 0.000 0.253 85 G HA3 -0.245 3.716 3.960 0.002 0.000 0.253 85 G C -0.301 174.598 174.900 -0.001 0.000 1.172 85 G CA -0.386 44.691 45.100 -0.039 0.000 0.950 85 G HN 0.289 nan 8.290 nan 0.000 0.557 86 N N -0.405 118.317 118.700 0.038 0.000 2.329 86 N HA 0.620 5.361 4.740 0.002 0.000 0.282 86 N C -0.177 175.314 175.510 -0.032 0.000 1.198 86 N CA 0.270 53.342 53.050 0.036 0.000 0.790 86 N CB 2.446 40.933 38.487 -0.000 0.000 1.579 86 N HN 1.314 nan 8.380 nan 0.000 0.475 87 V N -1.549 118.300 119.914 -0.109 0.000 2.975 87 V HA 0.784 4.905 4.120 0.002 0.000 0.318 87 V C 0.024 176.074 176.094 -0.074 0.000 1.077 87 V CA -0.365 61.812 62.300 -0.205 0.000 1.000 87 V CB 1.627 33.148 31.823 -0.502 0.000 1.066 87 V HN 0.598 nan 8.190 nan 0.000 0.452 88 T N 2.388 116.902 114.554 -0.066 0.000 2.815 88 T HA 0.731 5.082 4.350 0.002 0.000 0.289 88 T C -0.069 174.630 174.700 -0.002 0.000 1.000 88 T CA 0.089 62.170 62.100 -0.031 0.000 0.958 88 T CB 1.183 70.028 68.868 -0.038 0.000 0.944 88 T HN 1.290 nan 8.240 nan 0.000 0.442 89 A N 3.764 126.614 122.820 0.051 0.000 2.309 89 A HA 0.546 4.868 4.320 0.002 0.000 0.290 89 A C 0.562 178.161 177.584 0.026 0.000 1.206 89 A CA -0.836 51.233 52.037 0.054 0.000 0.850 89 A CB -0.036 19.035 19.000 0.120 0.000 1.118 89 A HN 0.880 nan 8.150 nan 0.000 0.523 90 D N 2.338 122.745 120.400 0.012 0.000 2.349 90 D HA -0.067 4.574 4.640 0.002 0.000 0.239 90 D C 1.284 177.591 176.300 0.012 0.000 1.315 90 D CA 0.184 54.188 54.000 0.006 0.000 0.937 90 D CB 0.457 41.258 40.800 0.002 0.000 1.133 90 D HN 0.595 nan 8.370 nan 0.000 0.489 91 K N -0.578 119.827 120.400 0.008 0.000 2.127 91 K HA -0.234 4.087 4.320 0.002 0.000 0.208 91 K C 0.450 177.056 176.600 0.011 0.000 1.047 91 K CA 1.678 57.970 56.287 0.009 0.000 0.927 91 K CB -0.323 32.181 32.500 0.006 0.000 0.716 91 K HN 0.263 nan 8.250 nan 0.000 0.450 92 D N 0.213 120.618 120.400 0.009 0.000 2.324 92 D HA 0.071 4.712 4.640 0.002 0.000 0.235 92 D C 0.989 177.295 176.300 0.009 0.000 1.095 92 D CA 0.918 54.923 54.000 0.008 0.000 0.871 92 D CB 0.540 41.343 40.800 0.005 0.000 0.906 92 D HN 0.595 nan 8.370 nan 0.000 0.522 93 G N 0.271 109.081 108.800 0.017 0.000 2.184 93 G HA2 -0.306 3.655 3.960 0.002 0.000 0.264 93 G HA3 -0.306 3.655 3.960 0.002 0.000 0.264 93 G C 0.484 175.389 174.900 0.010 0.000 0.975 93 G CA 0.299 45.411 45.100 0.020 0.000 0.642 93 G HN 0.322 nan 8.290 nan 0.000 0.536 94 V N 1.434 121.350 119.914 0.004 0.000 2.408 94 V HA 0.636 4.758 4.120 0.002 0.000 0.267 94 V C 0.861 176.951 176.094 -0.008 0.000 1.047 94 V CA -0.073 62.224 62.300 -0.005 0.000 0.937 94 V CB 1.178 32.999 31.823 -0.004 0.000 0.999 94 V HN 1.023 nan 8.190 nan 0.000 0.472 95 A N 4.304 127.110 122.820 -0.023 0.000 2.276 95 A HA 0.426 4.747 4.320 0.002 0.000 0.300 95 A C -0.034 177.520 177.584 -0.050 0.000 1.235 95 A CA -0.449 51.560 52.037 -0.045 0.000 0.867 95 A CB 0.067 19.016 19.000 -0.084 0.000 1.137 95 A HN 0.794 nan 8.150 nan 0.000 0.527 96 D N 2.975 123.354 120.400 -0.035 0.000 2.454 96 D HA 0.310 4.951 4.640 0.002 0.000 0.225 96 D C -0.645 175.641 176.300 -0.023 0.000 1.081 96 D CA 0.086 54.075 54.000 -0.017 0.000 0.864 96 D CB 1.639 42.442 40.800 0.004 0.000 1.040 96 D HN 0.225 nan 8.370 nan 0.000 0.517 97 V N 2.226 122.121 119.914 -0.033 0.000 2.432 97 V HA 0.204 4.325 4.120 0.002 0.000 0.271 97 V C 0.527 176.657 176.094 0.059 0.000 1.046 97 V CA 0.040 62.315 62.300 -0.042 0.000 0.945 97 V CB 1.385 33.131 31.823 -0.128 0.000 0.992 97 V HN 0.405 nan 8.190 nan 0.000 0.471 98 S N 6.383 122.115 115.700 0.054 0.000 2.721 98 S HA 0.672 5.143 4.470 0.002 0.000 0.264 98 S C -0.934 173.709 174.600 0.071 0.000 1.161 98 S CA -0.428 57.827 58.200 0.090 0.000 1.113 98 S CB 0.177 63.408 63.200 0.053 0.000 1.079 98 S HN 0.547 nan 8.310 nan 0.000 0.479 99 I N 2.999 123.631 120.570 0.104 0.000 2.608 99 I HA 0.518 4.689 4.170 0.002 0.000 0.295 99 I C -0.184 175.994 176.117 0.102 0.000 1.049 99 I CA -0.612 60.746 61.300 0.096 0.000 1.063 99 I CB 2.156 40.234 38.000 0.130 0.000 1.248 99 I HN 0.445 nan 8.210 nan 0.000 0.424 100 E N 4.361 124.609 120.200 0.079 0.000 2.199 100 E HA 0.372 4.723 4.350 0.002 0.000 0.269 100 E C -1.574 175.074 176.600 0.079 0.000 0.899 100 E CA -0.573 55.876 56.400 0.081 0.000 0.772 100 E CB 2.563 32.295 29.700 0.055 0.000 1.155 100 E HN 0.476 nan 8.360 nan 0.000 0.408 101 D N 0.549 121.006 120.400 0.095 0.000 2.753 101 D HA 0.166 4.807 4.640 0.002 0.000 0.224 101 D C -0.427 175.927 176.300 0.091 0.000 1.213 101 D CA -0.296 53.755 54.000 0.085 0.000 0.833 101 D CB 1.828 42.684 40.800 0.093 0.000 1.607 101 D HN 0.415 nan 8.370 nan 0.000 0.463 102 S N 0.736 116.481 115.700 0.075 0.000 2.780 102 S HA 0.131 4.602 4.470 0.002 0.000 0.248 102 S C 1.149 175.804 174.600 0.092 0.000 1.036 102 S CA -0.183 58.063 58.200 0.077 0.000 1.061 102 S CB 0.495 63.728 63.200 0.056 0.000 1.037 102 S HN 0.240 nan 8.310 nan 0.000 0.584 103 V N 2.472 122.442 119.914 0.094 0.000 2.825 103 V HA 0.283 4.404 4.120 0.002 0.000 0.246 103 V C 1.262 177.456 176.094 0.167 0.000 1.068 103 V CA 0.550 62.926 62.300 0.126 0.000 1.088 103 V CB -0.454 31.393 31.823 0.040 0.000 0.733 103 V HN 0.717 nan 8.190 nan 0.000 0.468 104 I N -1.646 118.994 120.570 0.117 0.000 2.886 104 I HA 0.596 4.767 4.170 0.002 0.000 0.299 104 I C 0.069 176.284 176.117 0.164 0.000 1.044 104 I CA 0.287 61.666 61.300 0.131 0.000 1.310 104 I CB 1.234 39.305 38.000 0.118 0.000 1.441 104 I HN 0.048 nan 8.210 nan 0.000 0.578 105 S N 2.515 118.314 115.700 0.164 0.000 2.618 105 S HA 0.543 5.015 4.470 0.002 0.000 0.277 105 S C 0.075 174.712 174.600 0.062 0.000 1.138 105 S CA -0.893 57.380 58.200 0.122 0.000 0.844 105 S CB 1.748 65.026 63.200 0.130 0.000 1.127 105 S HN 0.714 nan 8.310 nan 0.000 0.474 106 L N 2.232 123.480 121.223 0.043 0.000 2.611 106 L HA 0.310 4.651 4.340 0.002 0.000 0.229 106 L C 0.345 177.219 176.870 0.006 0.000 1.137 106 L CA 0.053 54.893 54.840 0.001 0.000 0.901 106 L CB -0.223 41.846 42.059 0.018 0.000 1.098 106 L HN 0.697 nan 8.230 nan 0.000 0.456 107 S N -2.087 113.631 115.700 0.029 0.000 2.625 107 S HA 0.802 5.273 4.470 0.002 0.000 0.271 107 S C -0.036 174.590 174.600 0.044 0.000 1.161 107 S CA -0.169 58.047 58.200 0.026 0.000 0.820 107 S CB 2.259 65.472 63.200 0.021 0.000 1.137 107 S HN 0.293 nan 8.310 nan 0.000 0.470 108 G N 1.521 110.343 108.800 0.036 0.000 2.553 108 G HA2 -0.236 3.725 3.960 0.002 0.000 0.242 108 G HA3 -0.236 3.725 3.960 0.002 0.000 0.242 108 G C 0.230 175.178 174.900 0.082 0.000 1.277 108 G CA 0.637 45.760 45.100 0.038 0.000 0.910 108 G HN 0.945 nan 8.290 nan 0.000 0.576 109 D N -0.350 120.098 120.400 0.079 0.000 2.269 109 D HA -0.026 4.615 4.640 0.002 0.000 0.208 109 D C 1.647 178.176 176.300 0.383 0.000 0.963 109 D CA 1.309 55.407 54.000 0.162 0.000 0.864 109 D CB -0.181 40.654 40.800 0.058 0.000 0.936 109 D HN 0.603 nan 8.370 nan 0.000 0.505 110 H N -0.864 118.278 119.070 0.121 0.000 2.469 110 H HA 0.176 4.730 4.556 -0.002 0.000 0.286 110 H C 0.090 175.553 175.328 0.226 0.000 1.106 110 H CA -0.815 55.340 56.048 0.179 0.000 1.055 110 H CB 0.322 30.125 29.762 0.069 0.000 1.618 110 H HN 0.031 nan 8.280 nan 0.000 0.559 111 C N 2.220 121.680 119.300 0.267 0.000 2.634 111 C HA 0.020 4.481 4.460 0.002 0.000 0.418 111 C C 2.033 177.000 174.990 -0.039 0.000 1.373 111 C CA -0.007 59.063 59.018 0.086 0.000 1.756 111 C CB -1.292 26.461 27.740 0.021 0.000 2.589 111 C HN 0.718 nan 8.230 nan 0.000 0.602 112 I N 4.202 124.697 120.570 -0.124 0.000 4.139 112 I HA 0.379 4.550 4.170 0.002 0.000 0.335 112 I C 0.527 176.446 176.117 -0.330 0.000 1.327 112 I CA -0.041 61.090 61.300 -0.282 0.000 1.112 112 I CB -0.239 37.621 38.000 -0.233 0.000 1.058 112 I HN 0.434 nan 8.210 nan 0.000 0.396 113 I N 3.629 124.045 120.570 -0.255 0.000 2.710 113 I HA 0.167 4.339 4.170 0.002 0.000 0.286 113 I C 1.474 177.480 176.117 -0.185 0.000 1.181 113 I CA 1.366 62.536 61.300 -0.217 0.000 1.430 113 I CB 0.549 38.462 38.000 -0.145 0.000 1.367 113 I HN 0.574 nan 8.210 nan 0.000 0.577 114 G N 5.208 113.915 108.800 -0.156 0.000 2.176 114 G HA2 -0.221 3.740 3.960 0.002 0.000 0.253 114 G HA3 -0.221 3.740 3.960 0.002 0.000 0.253 114 G C 0.351 175.168 174.900 -0.138 0.000 0.979 114 G CA -0.202 44.827 45.100 -0.119 0.000 0.641 114 G HN 0.637 nan 8.290 nan 0.000 0.530 115 R N -0.684 119.696 120.500 -0.201 0.000 2.981 115 R HA 0.745 5.086 4.340 0.002 0.000 0.228 115 R C -0.809 175.416 176.300 -0.126 0.000 1.421 115 R CA -0.429 55.550 56.100 -0.203 0.000 1.073 115 R CB 0.494 30.560 30.300 -0.390 0.000 1.568 115 R HN 0.110 nan 8.270 nan 0.000 0.514 116 T N 1.780 116.291 114.554 -0.071 0.000 2.786 116 T HA 0.267 4.618 4.350 0.002 0.000 0.283 116 T C -0.605 174.119 174.700 0.041 0.000 0.992 116 T CA -0.641 61.454 62.100 -0.008 0.000 0.954 116 T CB 1.092 69.974 68.868 0.023 0.000 0.934 116 T HN 0.217 nan 8.240 nan 0.000 0.440 117 L N 5.245 126.483 121.223 0.025 0.000 2.367 117 L HA 0.562 4.903 4.340 0.002 0.000 0.275 117 L C -0.739 176.173 176.870 0.070 0.000 1.129 117 L CA 0.141 55.001 54.840 0.033 0.000 0.839 117 L CB 0.466 42.533 42.059 0.013 0.000 1.133 117 L HN 0.443 nan 8.230 nan 0.000 0.453 118 V N 5.608 125.609 119.914 0.146 0.000 2.680 118 V HA 0.494 4.615 4.120 0.002 0.000 0.309 118 V C -0.571 175.685 176.094 0.271 0.000 1.052 118 V CA -0.817 61.535 62.300 0.087 0.000 0.908 118 V CB 1.942 33.679 31.823 -0.144 0.000 1.001 118 V HN 0.563 nan 8.190 nan 0.000 0.431 119 V N 4.578 124.614 119.914 0.204 0.000 2.435 119 V HA 0.571 4.692 4.120 0.002 0.000 0.290 119 V C -0.253 175.929 176.094 0.146 0.000 1.030 119 V CA -0.109 62.387 62.300 0.327 0.000 0.881 119 V CB 1.148 33.132 31.823 0.268 0.000 0.983 119 V HN 0.929 nan 8.190 nan 0.000 0.445 120 H N 3.412 122.638 119.070 0.261 0.000 2.570 120 H HA 0.331 4.888 4.556 0.002 0.000 0.342 120 H C 0.520 175.982 175.328 0.223 0.000 1.245 120 H CA -0.094 56.084 56.048 0.217 0.000 1.318 120 H CB 2.017 31.939 29.762 0.267 0.000 1.694 120 H HN 0.808 nan 8.280 nan 0.000 0.592 121 E N 0.967 121.360 120.200 0.321 0.000 2.015 121 E HA -0.070 4.281 4.350 0.002 0.000 0.191 121 E C -0.223 176.599 176.600 0.369 0.000 0.991 121 E CA 0.956 57.513 56.400 0.262 0.000 0.802 121 E CB 0.304 30.106 29.700 0.169 0.000 0.759 121 E HN 0.392 nan 8.360 nan 0.000 0.447 122 K N 0.347 120.907 120.400 0.268 0.000 2.098 122 K HA 0.417 4.738 4.320 0.002 0.000 0.261 122 K C -0.515 176.164 176.600 0.132 0.000 0.987 122 K CA -0.400 55.982 56.287 0.159 0.000 0.916 122 K CB 1.514 34.082 32.500 0.114 0.000 1.039 122 K HN 0.098 nan 8.250 nan 0.000 0.455 123 A N 2.287 125.113 122.820 0.009 0.000 2.584 123 A HA -0.095 4.226 4.320 0.002 0.000 0.239 123 A C 0.352 177.965 177.584 0.048 0.000 1.043 123 A CA 0.079 52.113 52.037 -0.005 0.000 0.756 123 A CB -0.145 18.828 19.000 -0.045 0.000 0.963 123 A HN 0.788 nan 8.150 nan 0.000 0.511 143 R N 2.611 123.061 120.500 -0.082 0.000 2.230 143 R HA 0.426 4.767 4.340 0.002 0.000 0.337 143 R C 0.954 177.175 176.300 -0.131 0.000 1.063 143 R CA -0.498 55.469 56.100 -0.222 0.000 0.935 143 R CB 0.426 30.537 30.300 -0.316 0.000 1.121 143 R HN 0.637 nan 8.270 nan 0.000 0.486 144 L N 1.470 122.635 121.223 -0.096 0.000 2.042 144 L HA -0.092 4.249 4.340 0.002 0.000 0.210 144 L C 0.962 177.792 176.870 -0.067 0.000 1.076 144 L CA 1.298 56.095 54.840 -0.070 0.000 0.749 144 L CB -0.151 41.857 42.059 -0.086 0.000 0.893 144 L HN 0.645 nan 8.230 nan 0.000 0.432 145 A N -1.890 120.890 122.820 -0.066 0.000 2.601 145 A HA 0.602 4.923 4.320 0.002 0.000 0.291 145 A C -1.333 176.231 177.584 -0.034 0.000 1.075 145 A CA -0.380 51.633 52.037 -0.040 0.000 0.671 145 A CB 1.150 20.139 19.000 -0.017 0.000 1.277 145 A HN 0.229 nan 8.150 nan 0.000 0.417 146 c N -1.131 117.457 118.600 -0.020 0.000 3.311 146 c HA 1.048 5.619 4.570 0.002 0.000 0.325 146 c C 0.086 174.179 174.090 0.005 0.000 1.352 146 c CA -0.014 56.308 56.329 -0.011 0.000 1.308 146 c CB 1.192 43.668 42.510 -0.056 0.000 1.619 146 c HN 2.498 nan 8.230 nan 0.000 0.469 147 G N -0.051 108.757 108.800 0.015 0.000 2.660 147 G HA2 0.641 4.602 3.960 0.002 0.000 0.290 147 G HA3 0.641 4.602 3.960 0.002 0.000 0.290 147 G C -1.525 173.376 174.900 0.001 0.000 1.432 147 G CA -0.548 44.556 45.100 0.008 0.000 0.807 147 G HN 1.218 nan 8.290 nan 0.000 0.485 148 V N 0.606 120.513 119.914 -0.010 0.000 2.686 148 V HA 0.265 4.386 4.120 0.002 0.000 0.295 148 V C 0.399 176.467 176.094 -0.044 0.000 1.055 148 V CA -0.138 62.144 62.300 -0.030 0.000 1.050 148 V CB 1.276 33.082 31.823 -0.028 0.000 0.984 148 V HN 0.503 nan 8.190 nan 0.000 0.482 149 I N 3.862 124.374 120.570 -0.096 0.000 2.396 149 I HA 0.519 4.690 4.170 0.002 0.000 0.289 149 I C 0.852 176.895 176.117 -0.124 0.000 1.056 149 I CA 0.768 61.981 61.300 -0.145 0.000 1.365 149 I CB 0.819 38.614 38.000 -0.340 0.000 1.407 149 I HN 0.739 nan 8.210 nan 0.000 0.509 150 G N 6.083 114.834 108.800 -0.080 0.000 2.630 150 G HA2 0.693 4.655 3.960 0.002 0.000 0.296 150 G HA3 0.693 4.655 3.960 0.002 0.000 0.296 150 G C -0.599 174.271 174.900 -0.049 0.000 1.285 150 G CA -0.853 44.210 45.100 -0.062 0.000 0.958 150 G HN 0.425 nan 8.290 nan 0.000 0.479 151 I N 0.925 121.474 120.570 -0.036 0.000 2.588 151 I HA 0.379 4.550 4.170 0.002 0.000 0.283 151 I C 0.872 176.989 176.117 -0.001 0.000 1.119 151 I CA 0.104 61.392 61.300 -0.020 0.000 1.419 151 I CB 1.244 39.235 38.000 -0.015 0.000 1.394 151 I HN 0.536 nan 8.210 nan 0.000 0.562 152 A N 5.922 128.751 122.820 0.015 0.000 2.387 152 A HA 0.502 4.824 4.320 0.002 0.000 0.303 152 A C -0.436 177.167 177.584 0.032 0.000 1.145 152 A CA -0.592 51.459 52.037 0.024 0.000 0.801 152 A CB 1.395 20.413 19.000 0.030 0.000 1.342 152 A HN 0.706 nan 8.150 nan 0.000 0.440 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.036 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481