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 2r27_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLXXX XXXXXXXXRS VGSLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NXXXXXXXXA GSRLAcGVIG 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 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 T N 0.060 114.635 114.554 0.035 0.000 2.999 2 T HA 0.300 4.650 4.350 0.001 0.000 0.247 2 T C 0.409 175.162 174.700 0.088 0.000 1.012 2 T CA 0.967 63.103 62.100 0.059 0.000 1.048 2 T CB -0.050 68.851 68.868 0.056 0.000 1.020 2 T HN 0.526 nan 8.240 nan 0.000 0.478 3 K N 0.513 120.960 120.400 0.079 0.000 2.435 3 K HA 0.821 5.142 4.320 0.001 0.000 0.251 3 K C -1.281 175.359 176.600 0.068 0.000 0.954 3 K CA -0.761 55.590 56.287 0.106 0.000 0.820 3 K CB 2.726 35.293 32.500 0.111 0.000 1.292 3 K HN 0.159 nan 8.250 nan 0.000 0.436 4 A N 0.806 123.683 122.820 0.096 0.000 2.588 4 A HA 0.835 5.155 4.320 0.001 0.000 0.290 4 A C -1.774 175.900 177.584 0.150 0.000 1.136 4 A CA -0.712 51.358 52.037 0.055 0.000 0.681 4 A CB 2.032 20.982 19.000 -0.083 0.000 1.282 4 A HN 0.398 nan 8.150 nan 0.000 0.421 5 V N -0.935 119.050 119.914 0.117 0.000 3.048 5 V HA 0.793 4.913 4.120 0.001 0.000 0.303 5 V C -1.145 175.023 176.094 0.123 0.000 1.214 5 V CA 0.266 62.643 62.300 0.128 0.000 0.984 5 V CB 1.946 33.780 31.823 0.019 0.000 1.054 5 V HN 2.271 nan 8.190 nan 0.000 0.430 6 A N 4.967 127.881 122.820 0.156 0.000 2.359 6 A HA 0.814 5.134 4.320 0.001 0.000 0.303 6 A C -1.193 176.416 177.584 0.043 0.000 1.066 6 A CA -0.494 51.605 52.037 0.104 0.000 0.730 6 A CB 1.836 20.942 19.000 0.178 0.000 1.211 6 A HN 1.103 nan 8.150 nan 0.000 0.439 7 V N 4.299 124.222 119.914 0.016 0.000 2.348 7 V HA 0.219 4.340 4.120 0.001 0.000 0.270 7 V C -0.001 176.094 176.094 0.001 0.000 1.037 7 V CA -0.131 62.169 62.300 0.001 0.000 0.872 7 V CB 0.818 32.638 31.823 -0.006 0.000 1.002 7 V HN 0.744 nan 8.190 nan 0.000 0.464 8 L N 6.737 127.962 121.223 0.002 0.000 2.315 8 L HA 0.442 4.782 4.340 0.001 0.000 0.283 8 L C 0.234 177.095 176.870 -0.016 0.000 1.089 8 L CA 0.147 54.987 54.840 -0.001 0.000 0.833 8 L CB 0.226 42.293 42.059 0.012 0.000 1.170 8 L HN 0.583 nan 8.230 nan 0.000 0.442 9 K N 2.297 122.684 120.400 -0.021 0.000 2.469 9 K HA 0.819 5.139 4.320 0.001 0.000 0.254 9 K C -0.183 176.399 176.600 -0.030 0.000 0.939 9 K CA -0.721 55.552 56.287 -0.024 0.000 0.812 9 K CB 2.698 35.187 32.500 -0.019 0.000 1.301 9 K HN 0.652 nan 8.250 nan 0.000 0.433 10 G N 0.048 108.831 108.800 -0.029 0.000 2.846 10 G HA2 0.140 4.101 3.960 0.001 0.000 0.299 10 G HA3 0.140 4.101 3.960 0.001 0.000 0.299 10 G C -0.836 174.050 174.900 -0.022 0.000 1.242 10 G CA -0.444 44.638 45.100 -0.030 0.000 0.800 10 G HN 0.500 nan 8.290 nan 0.000 0.538 11 D N 0.031 120.419 120.400 -0.020 0.000 2.340 11 D HA 0.257 4.897 4.640 0.001 0.000 0.220 11 D C 1.105 177.398 176.300 -0.013 0.000 1.039 11 D CA 0.874 54.866 54.000 -0.014 0.000 0.866 11 D CB 1.045 41.839 40.800 -0.010 0.000 0.913 11 D HN 0.487 nan 8.370 nan 0.000 0.523 12 G N 0.876 109.666 108.800 -0.016 0.000 3.166 12 G HA2 0.334 4.294 3.960 0.001 0.000 0.267 12 G HA3 0.334 4.294 3.960 0.001 0.000 0.267 12 G C -1.754 173.134 174.900 -0.019 0.000 1.256 12 G CA -0.573 44.518 45.100 -0.015 0.000 0.859 12 G HN -0.169 nan 8.290 nan 0.000 0.590 13 P HA 0.093 nan 4.420 nan 0.000 0.229 13 P C 0.438 177.716 177.300 -0.036 0.000 1.160 13 P CA 0.243 63.328 63.100 -0.025 0.000 0.777 13 P CB 0.162 31.849 31.700 -0.022 0.000 0.814 14 V N 2.764 122.651 119.914 -0.045 0.000 2.521 14 V HA 0.098 4.218 4.120 0.001 0.000 0.286 14 V C 0.501 176.564 176.094 -0.051 0.000 1.034 14 V CA 0.385 62.647 62.300 -0.063 0.000 1.045 14 V CB -0.126 31.646 31.823 -0.086 0.000 0.974 14 V HN 0.342 nan 8.190 nan 0.000 0.480 15 Q N 3.905 123.674 119.800 -0.051 0.000 2.522 15 Q HA 0.841 5.181 4.340 0.001 0.000 0.285 15 Q C -0.569 175.407 176.000 -0.041 0.000 0.982 15 Q CA -0.848 54.932 55.803 -0.039 0.000 0.805 15 Q CB 2.547 31.267 28.738 -0.030 0.000 1.457 15 Q HN 0.821 nan 8.270 nan 0.000 0.394 16 G N 0.375 109.156 108.800 -0.031 0.000 2.451 16 G HA2 0.548 4.508 3.960 0.001 0.000 0.292 16 G HA3 0.548 4.508 3.960 0.001 0.000 0.292 16 G C -1.877 173.005 174.900 -0.030 0.000 1.427 16 G CA -0.852 44.227 45.100 -0.035 0.000 0.792 16 G HN 0.555 nan 8.290 nan 0.000 0.498 17 I N 0.815 121.356 120.570 -0.047 0.000 2.466 17 I HA 0.439 4.609 4.170 0.001 0.000 0.289 17 I C -0.851 175.191 176.117 -0.125 0.000 1.026 17 I CA -0.831 60.431 61.300 -0.063 0.000 1.078 17 I CB 2.011 39.977 38.000 -0.058 0.000 1.249 17 I HN 0.167 nan 8.210 nan 0.000 0.429 18 I N 5.734 126.219 120.570 -0.143 0.000 2.436 18 I HA 0.381 4.552 4.170 0.001 0.000 0.289 18 I C -0.388 175.436 176.117 -0.488 0.000 1.010 18 I CA -0.599 60.514 61.300 -0.312 0.000 1.098 18 I CB 1.647 39.529 38.000 -0.196 0.000 1.266 18 I HN 0.548 nan 8.210 nan 0.000 0.434 19 N N 5.866 124.039 118.700 -0.878 0.000 2.466 19 N HA 0.621 5.361 4.740 0.001 0.000 0.294 19 N C -1.198 173.628 175.510 -1.140 0.000 1.129 19 N CA -0.262 52.206 53.050 -0.970 0.000 0.931 19 N CB 2.241 39.850 38.487 -1.463 0.000 1.193 19 N HN 0.252 nan 8.380 nan 0.000 0.500 20 F N -0.046 119.631 119.950 -0.454 0.000 2.565 20 F HA 0.380 4.908 4.527 0.001 0.000 0.313 20 F C 0.248 176.062 175.800 0.024 0.000 1.091 20 F CA -0.741 57.167 58.000 -0.152 0.000 0.915 20 F CB 2.358 41.312 39.000 -0.076 0.000 1.208 20 F HN 0.339 nan 8.300 nan 0.000 0.453 21 E N 2.282 122.712 120.200 0.383 0.000 2.321 21 E HA 0.296 4.646 4.350 0.001 0.000 0.281 21 E C -1.921 174.827 176.600 0.246 0.000 0.910 21 E CA -0.668 55.931 56.400 0.331 0.000 0.770 21 E CB 2.141 32.107 29.700 0.444 0.000 1.225 21 E HN 0.715 nan 8.360 nan 0.000 0.417 22 Q N 4.340 124.242 119.800 0.170 0.000 2.275 22 Q HA 0.301 4.641 4.340 0.001 0.000 0.266 22 Q C -0.484 175.571 176.000 0.091 0.000 1.002 22 Q CA -0.382 55.496 55.803 0.125 0.000 0.761 22 Q CB 1.332 30.135 28.738 0.108 0.000 1.255 22 Q HN 0.589 nan 8.270 nan 0.000 0.446 23 K N 1.735 122.181 120.400 0.077 0.000 2.128 23 K HA 0.108 4.428 4.320 0.001 0.000 0.202 23 K C -0.211 176.415 176.600 0.043 0.000 1.050 23 K CA 0.659 56.980 56.287 0.056 0.000 0.966 23 K CB 0.453 32.981 32.500 0.047 0.000 0.759 23 K HN 0.548 nan 8.250 nan 0.000 0.454 24 E N 0.971 121.196 120.200 0.041 0.000 2.266 24 E HA 0.039 4.389 4.350 0.001 0.000 0.277 24 E C 0.730 177.350 176.600 0.032 0.000 1.018 24 E CA -0.202 56.217 56.400 0.031 0.000 0.840 24 E CB 1.685 31.401 29.700 0.027 0.000 1.082 24 E HN 0.110 nan 8.360 nan 0.000 0.395 25 S N 2.975 118.689 115.700 0.024 0.000 2.365 25 S HA -0.234 4.236 4.470 0.001 0.000 0.225 25 S C 1.147 175.758 174.600 0.019 0.000 1.039 25 S CA 1.657 59.870 58.200 0.021 0.000 1.033 25 S CB -0.268 62.939 63.200 0.013 0.000 0.887 25 S HN 0.689 nan 8.310 nan 0.000 0.447 26 N N 2.025 120.733 118.700 0.013 0.000 2.380 26 N HA 0.310 5.050 4.740 0.001 0.000 0.255 26 N C 0.247 175.769 175.510 0.019 0.000 1.158 26 N CA 0.155 53.209 53.050 0.008 0.000 0.878 26 N CB -0.014 38.469 38.487 -0.007 0.000 1.138 26 N HN 0.489 nan 8.380 nan 0.000 0.509 27 G N 0.852 109.671 108.800 0.032 0.000 2.511 27 G HA2 0.517 4.477 3.960 0.001 0.000 0.316 27 G HA3 0.517 4.477 3.960 0.001 0.000 0.316 27 G C -2.723 172.212 174.900 0.058 0.000 1.210 27 G CA -1.376 43.748 45.100 0.041 0.000 0.969 27 G HN 0.102 nan 8.290 nan 0.000 0.492 28 P HA 0.286 nan 4.420 nan 0.000 0.274 28 P C -0.666 176.700 177.300 0.110 0.000 1.246 28 P CA -0.286 62.865 63.100 0.085 0.000 0.795 28 P CB 1.594 33.339 31.700 0.076 0.000 1.006 29 V N 2.400 122.398 119.914 0.140 0.000 2.398 29 V HA 0.278 4.398 4.120 0.001 0.000 0.286 29 V C 0.673 176.894 176.094 0.213 0.000 1.026 29 V CA -0.537 61.876 62.300 0.189 0.000 0.868 29 V CB 1.026 32.982 31.823 0.223 0.000 0.982 29 V HN 0.444 nan 8.190 nan 0.000 0.443 30 K N 3.288 123.838 120.400 0.251 0.000 2.201 30 K HA 0.664 4.985 4.320 0.001 0.000 0.278 30 K C -1.077 175.739 176.600 0.360 0.000 1.027 30 K CA -0.454 56.006 56.287 0.289 0.000 0.909 30 K CB 1.869 34.530 32.500 0.268 0.000 1.062 30 K HN 0.483 nan 8.250 nan 0.000 0.465 31 V N 4.036 124.103 119.914 0.254 0.000 2.487 31 V HA 0.532 4.653 4.120 0.001 0.000 0.298 31 V C -1.004 175.175 176.094 0.142 0.000 1.028 31 V CA -0.819 61.466 62.300 -0.026 0.000 0.860 31 V CB 0.551 32.332 31.823 -0.069 0.000 0.991 31 V HN 0.934 nan 8.190 nan 0.000 0.427 32 W N 3.389 124.577 121.300 -0.186 0.000 3.137 32 W HA 0.930 5.590 4.660 0.000 0.000 0.324 32 W C -0.206 176.240 176.519 -0.123 0.000 1.253 32 W CA -0.161 57.113 57.345 -0.118 0.000 1.183 32 W CB 1.186 30.603 29.460 -0.073 0.000 1.424 32 W HN 1.025 nan 8.180 nan 0.000 0.566 33 G N 0.401 109.184 108.800 -0.028 0.000 2.351 33 G HA2 0.468 4.428 3.960 0.001 0.000 0.279 33 G HA3 0.468 4.428 3.960 0.001 0.000 0.279 33 G C -1.670 173.203 174.900 -0.044 0.000 1.297 33 G CA -0.222 44.814 45.100 -0.107 0.000 0.886 33 G HN 1.157 nan 8.290 nan 0.000 0.493 34 S N -1.116 114.544 115.700 -0.067 0.000 2.536 34 S HA 0.801 5.272 4.470 0.001 0.000 0.271 34 S C -1.239 173.314 174.600 -0.078 0.000 1.134 34 S CA -0.640 57.522 58.200 -0.063 0.000 0.897 34 S CB 1.123 64.306 63.200 -0.029 0.000 1.094 34 S HN 0.794 nan 8.310 nan 0.000 0.473 35 I N 3.835 124.347 120.570 -0.096 0.000 2.582 35 I HA 0.519 4.690 4.170 0.001 0.000 0.292 35 I C -0.452 175.610 176.117 -0.092 0.000 1.066 35 I CA -0.783 60.459 61.300 -0.096 0.000 1.053 35 I CB 2.320 40.242 38.000 -0.130 0.000 1.241 35 I HN 0.667 nan 8.210 nan 0.000 0.421 36 K N 2.536 122.890 120.400 -0.077 0.000 2.378 36 K HA 0.854 5.174 4.320 0.001 0.000 0.244 36 K C 0.502 177.058 176.600 -0.074 0.000 1.039 36 K CA -0.483 55.764 56.287 -0.067 0.000 0.863 36 K CB 1.935 34.408 32.500 -0.045 0.000 1.326 36 K HN 0.749 nan 8.250 nan 0.000 0.460 37 G N 0.001 108.765 108.800 -0.060 0.000 2.143 37 G HA2 -0.210 3.750 3.960 0.001 0.000 0.249 37 G HA3 -0.210 3.750 3.960 0.001 0.000 0.249 37 G C -0.300 174.556 174.900 -0.073 0.000 0.981 37 G CA 0.271 45.339 45.100 -0.055 0.000 0.665 37 G HN 0.331 nan 8.290 nan 0.000 0.528 38 L N 1.485 122.647 121.223 -0.101 0.000 2.379 38 L HA 0.590 4.930 4.340 0.001 0.000 0.269 38 L C 1.426 178.295 176.870 -0.000 0.000 1.084 38 L CA -0.376 54.372 54.840 -0.152 0.000 0.802 38 L CB 1.296 43.157 42.059 -0.330 0.000 1.175 38 L HN 0.324 nan 8.230 nan 0.000 0.448 39 T N -1.561 113.065 114.554 0.120 0.000 2.919 39 T HA 0.107 4.457 4.350 0.001 0.000 0.302 39 T C 0.030 174.860 174.700 0.217 0.000 1.031 39 T CA -0.759 61.437 62.100 0.161 0.000 1.127 39 T CB 0.983 69.951 68.868 0.167 0.000 0.952 39 T HN 0.641 nan 8.240 nan 0.000 0.540 40 E N 1.155 121.418 120.200 0.105 0.000 2.481 40 E HA 0.375 4.726 4.350 0.001 0.000 0.263 40 E C 0.797 177.434 176.600 0.061 0.000 0.992 40 E CA 0.820 57.266 56.400 0.077 0.000 0.938 40 E CB -0.441 29.281 29.700 0.036 0.000 0.933 40 E HN 1.167 nan 8.360 nan 0.000 0.453 41 G N 2.222 111.051 108.800 0.047 0.000 2.409 41 G HA2 -0.154 3.807 3.960 0.001 0.000 0.421 41 G HA3 -0.154 3.807 3.960 0.001 0.000 0.421 41 G C -0.911 173.966 174.900 -0.039 0.000 1.259 41 G CA -0.513 44.577 45.100 -0.017 0.000 1.011 41 G HN 0.567 nan 8.290 nan 0.000 0.497 42 L N 1.269 122.421 121.223 -0.118 0.000 2.349 42 L HA 0.518 4.858 4.340 0.001 0.000 0.275 42 L C 0.224 176.911 176.870 -0.306 0.000 1.115 42 L CA -0.573 54.201 54.840 -0.110 0.000 0.820 42 L CB 0.918 42.941 42.059 -0.060 0.000 1.135 42 L HN 0.531 nan 8.230 nan 0.000 0.445 43 H N 1.675 120.750 119.070 0.008 0.000 2.689 43 H HA 0.210 4.766 4.556 0.001 0.000 0.346 43 H C 0.063 175.425 175.328 0.056 0.000 1.037 43 H CA -0.651 55.421 56.048 0.039 0.000 1.234 43 H CB 2.052 31.828 29.762 0.022 0.000 1.572 43 H HN 0.780 nan 8.280 nan 0.000 0.524 44 G N 1.961 110.859 108.800 0.163 0.000 2.321 44 G HA2 0.086 4.046 3.960 0.001 0.000 0.237 44 G HA3 0.086 4.046 3.960 0.001 0.000 0.237 44 G C -0.857 174.046 174.900 0.004 0.000 1.282 44 G CA 0.210 45.309 45.100 -0.002 0.000 0.886 44 G HN 0.378 nan 8.290 nan 0.000 0.528 45 F N 2.969 122.640 119.950 -0.464 0.000 2.659 45 F HA 0.494 5.021 4.527 0.001 0.000 0.342 45 F C -0.224 175.431 175.800 -0.242 0.000 1.168 45 F CA -1.078 56.788 58.000 -0.223 0.000 1.003 45 F CB 0.992 39.957 39.000 -0.058 0.000 1.267 45 F HN 0.646 nan 8.300 nan 0.000 0.463 46 H N 2.319 121.373 119.070 -0.026 0.000 2.985 46 H HA 0.703 5.259 4.556 0.000 0.000 0.360 46 H C -1.349 173.915 175.328 -0.107 0.000 1.221 46 H CA -1.463 54.487 56.048 -0.162 0.000 1.121 46 H CB 2.169 31.703 29.762 -0.380 0.000 1.854 46 H HN 0.174 nan 8.280 nan 0.000 0.551 47 V N 2.313 122.235 119.914 0.013 0.000 2.370 47 V HA 0.154 4.274 4.120 0.001 0.000 0.279 47 V C -0.066 176.091 176.094 0.105 0.000 1.029 47 V CA -0.444 61.878 62.300 0.036 0.000 0.870 47 V CB 0.578 32.395 31.823 -0.011 0.000 0.984 47 V HN 0.699 nan 8.190 nan 0.000 0.451 48 H N 2.613 121.690 119.070 0.011 0.000 2.525 48 H HA 0.265 4.822 4.556 0.000 0.000 0.340 48 H C 0.748 176.035 175.328 -0.069 0.000 1.168 48 H CA -0.478 55.604 56.048 0.057 0.000 1.247 48 H CB 2.431 32.265 29.762 0.120 0.000 1.568 48 H HN 0.732 nan 8.280 nan 0.000 0.536 49 E N 1.821 121.969 120.200 -0.088 0.000 2.106 49 E HA -0.083 4.267 4.350 0.001 0.000 0.192 49 E C -0.508 175.761 176.600 -0.552 0.000 0.984 49 E CA 0.923 57.070 56.400 -0.421 0.000 0.806 49 E CB 0.305 29.558 29.700 -0.746 0.000 0.750 49 E HN 0.250 nan 8.360 nan 0.000 0.458 50 F N -0.600 119.372 119.950 0.037 0.000 2.458 50 F HA 0.421 4.948 4.527 -0.000 0.000 0.336 50 F C 0.876 176.664 175.800 -0.019 0.000 1.114 50 F CA -0.860 57.138 58.000 -0.003 0.000 0.987 50 F CB 1.859 40.868 39.000 0.015 0.000 1.130 50 F HN -0.160 nan 8.300 nan 0.000 0.458 51 G N 1.419 110.293 108.800 0.124 0.000 3.741 51 G HA2 0.085 4.045 3.960 0.001 0.000 0.263 51 G HA3 0.085 4.045 3.960 0.001 0.000 0.263 51 G C -0.765 174.168 174.900 0.054 0.000 1.175 51 G CA -0.178 44.947 45.100 0.042 0.000 1.642 51 G HN 0.508 nan 8.290 nan 0.000 0.644 52 D N 0.369 120.823 120.400 0.089 0.000 2.392 52 D HA 0.085 4.725 4.640 0.001 0.000 0.228 52 D C 0.316 176.634 176.300 0.029 0.000 1.074 52 D CA -0.553 53.475 54.000 0.046 0.000 0.838 52 D CB 0.662 41.483 40.800 0.036 0.000 1.067 52 D HN 0.257 nan 8.370 nan 0.000 0.511 53 N N 2.685 121.391 118.700 0.009 0.000 2.251 53 N HA -0.070 4.670 4.740 0.001 0.000 0.217 53 N C 1.021 176.528 175.510 -0.004 0.000 1.124 53 N CA 0.090 53.141 53.050 0.001 0.000 0.843 53 N CB 0.473 38.957 38.487 -0.005 0.000 1.024 53 N HN 0.416 nan 8.380 nan 0.000 0.501 54 T N -2.500 112.050 114.554 -0.007 0.000 2.881 54 T HA -0.020 4.331 4.350 0.001 0.000 0.270 54 T C 1.157 175.852 174.700 -0.008 0.000 1.068 54 T CA 1.088 63.181 62.100 -0.011 0.000 1.131 54 T CB -0.056 68.801 68.868 -0.018 0.000 0.871 54 T HN 0.190 nan 8.240 nan 0.000 0.479 55 A N 0.307 123.124 122.820 -0.005 0.000 2.812 55 A HA 0.742 5.062 4.320 0.001 0.000 0.294 55 A C 1.240 178.823 177.584 -0.003 0.000 1.014 55 A CA 0.050 52.085 52.037 -0.003 0.000 1.024 55 A CB -0.616 18.384 19.000 -0.000 0.000 1.162 55 A HN 1.047 nan 8.150 nan 0.000 0.511 56 G N -0.257 108.539 108.800 -0.006 0.000 2.614 56 G HA2 -0.403 3.557 3.960 0.001 0.000 0.303 56 G HA3 -0.403 3.557 3.960 0.001 0.000 0.303 56 G C 1.255 176.147 174.900 -0.012 0.000 1.270 56 G CA 0.430 45.523 45.100 -0.011 0.000 0.988 56 G HN 0.888 nan 8.290 nan 0.000 0.551 57 c N 0.431 119.016 118.600 -0.025 0.000 2.419 57 c HA 0.068 4.639 4.570 0.001 0.000 0.283 57 c C 3.198 177.274 174.090 -0.023 0.000 1.373 57 c CA 1.972 58.275 56.329 -0.044 0.000 1.781 57 c CB -1.617 40.849 42.510 -0.074 0.000 1.886 57 c HN 0.815 nan 8.230 nan 0.000 0.520 58 T N 1.189 115.741 114.554 -0.003 0.000 2.833 58 T HA -0.127 4.224 4.350 0.001 0.000 0.269 58 T C 1.728 176.454 174.700 0.044 0.000 1.054 58 T CA 1.828 63.939 62.100 0.019 0.000 1.135 58 T CB -0.289 68.589 68.868 0.016 0.000 0.869 58 T HN 0.752 nan 8.240 nan 0.000 0.466 59 S N 1.050 116.774 115.700 0.041 0.000 2.631 59 S HA 0.419 4.889 4.470 0.001 0.000 0.217 59 S C 2.008 176.688 174.600 0.134 0.000 0.958 59 S CA 0.223 58.459 58.200 0.060 0.000 0.920 59 S CB -0.168 63.045 63.200 0.022 0.000 0.776 59 S HN 0.472 nan 8.310 nan 0.000 0.517 60 A N 1.506 124.407 122.820 0.135 0.000 2.119 60 A HA 0.503 4.824 4.320 0.001 0.000 0.217 60 A C 1.582 179.367 177.584 0.335 0.000 1.153 60 A CA 0.622 52.776 52.037 0.195 0.000 0.692 60 A CB -1.158 17.884 19.000 0.070 0.000 0.799 60 A HN 1.313 nan 8.150 nan 0.000 0.458 61 G N -0.826 108.184 108.800 0.350 0.000 2.693 61 G HA2 -0.152 3.808 3.960 0.001 0.000 0.226 61 G HA3 -0.152 3.808 3.960 0.001 0.000 0.226 61 G C -2.560 172.541 174.900 0.334 0.000 1.354 61 G CA -0.222 45.108 45.100 0.383 0.000 0.873 61 G HN 0.510 nan 8.290 nan 0.000 0.562 62 P HA 0.289 nan 4.420 nan 0.000 0.282 62 P C -0.064 177.166 177.300 -0.116 0.000 1.287 62 P CA -0.466 62.646 63.100 0.019 0.000 0.792 62 P CB 0.428 32.110 31.700 -0.031 0.000 1.163 63 H N -0.743 118.067 119.070 -0.432 0.000 2.948 63 H HA -0.010 4.547 4.556 0.000 0.000 0.351 63 H C 0.094 175.295 175.328 -0.210 0.000 1.079 63 H CA -0.410 55.360 56.048 -0.464 0.000 1.407 63 H CB 0.026 29.529 29.762 -0.432 0.000 1.373 63 H HN 0.365 nan 8.280 nan 0.000 0.605 64 F N 3.481 123.323 119.950 -0.179 0.000 2.541 64 F HA -0.015 4.513 4.527 0.001 0.000 0.378 64 F C 0.161 175.857 175.800 -0.173 0.000 1.068 64 F CA -0.347 57.535 58.000 -0.197 0.000 1.199 64 F CB 0.190 39.074 39.000 -0.194 0.000 1.091 64 F HN 0.506 nan 8.300 nan 0.000 0.555 65 N N 8.575 126.980 118.700 -0.491 0.000 2.725 65 N HA 0.265 5.005 4.740 0.001 0.000 0.248 65 N C -1.957 173.266 175.510 -0.478 0.000 1.402 65 N CA -1.867 50.878 53.050 -0.509 0.000 0.766 65 N CB 0.782 39.119 38.487 -0.251 0.000 1.223 65 N HN 0.275 nan 8.380 nan 0.000 0.515 66 P HA -0.101 nan 4.420 nan 0.000 0.219 66 P C 0.107 177.297 177.300 -0.183 0.000 1.146 66 P CA 0.557 63.439 63.100 -0.364 0.000 0.808 66 P CB 0.490 31.951 31.700 -0.398 0.000 0.779 80 S N -0.195 115.455 115.700 -0.083 0.000 2.572 80 S HA 0.042 4.512 4.470 0.001 0.000 0.267 80 S C 1.272 175.764 174.600 -0.181 0.000 1.361 80 S CA -0.598 57.516 58.200 -0.144 0.000 1.009 80 S CB 0.821 63.948 63.200 -0.121 0.000 0.888 80 S HN 0.369 nan 8.310 nan 0.000 0.553 81 V N 2.057 121.789 119.914 -0.304 0.000 2.490 81 V HA -0.031 4.090 4.120 0.001 0.000 0.250 81 V C 2.572 178.558 176.094 -0.179 0.000 1.061 81 V CA 2.206 64.310 62.300 -0.327 0.000 1.064 81 V CB -1.539 29.863 31.823 -0.702 0.000 0.670 81 V HN 1.071 nan 8.190 nan 0.000 0.461 82 G N -1.313 107.382 108.800 -0.175 0.000 2.679 82 G HA2 -0.124 3.836 3.960 0.001 0.000 0.212 82 G HA3 -0.124 3.836 3.960 0.001 0.000 0.212 82 G C 0.929 175.742 174.900 -0.145 0.000 1.137 82 G CA 0.635 45.692 45.100 -0.071 0.000 0.787 82 G HN 0.442 nan 8.290 nan 0.000 0.534 83 S N 0.309 115.914 115.700 -0.160 0.000 2.414 83 S HA 0.317 4.787 4.470 0.001 0.000 0.290 83 S C 1.230 175.877 174.600 0.079 0.000 1.160 83 S CA -0.570 57.589 58.200 -0.068 0.000 1.069 83 S CB 0.202 63.353 63.200 -0.082 0.000 1.012 83 S HN 0.218 nan 8.310 nan 0.000 0.510 84 L N 4.975 126.291 121.223 0.156 0.000 2.592 84 L HA 0.308 4.648 4.340 0.001 0.000 0.227 84 L C 1.568 178.575 176.870 0.229 0.000 1.127 84 L CA 0.335 55.278 54.840 0.171 0.000 0.884 84 L CB -0.912 41.233 42.059 0.144 0.000 1.065 84 L HN 0.969 nan 8.230 nan 0.000 0.457 85 G N 0.460 109.404 108.800 0.240 0.000 2.503 85 G HA2 -0.223 3.738 3.960 0.001 0.000 0.235 85 G HA3 -0.223 3.738 3.960 0.001 0.000 0.235 85 G C -0.466 174.550 174.900 0.194 0.000 1.179 85 G CA -0.554 44.664 45.100 0.197 0.000 0.944 85 G HN 0.200 nan 8.290 nan 0.000 0.580 86 N N -0.008 118.775 118.700 0.139 0.000 2.292 86 N HA 0.650 5.390 4.740 0.001 0.000 0.303 86 N C 0.073 175.591 175.510 0.014 0.000 1.140 86 N CA 0.263 53.368 53.050 0.092 0.000 0.788 86 N CB 2.276 40.796 38.487 0.055 0.000 1.361 86 N HN 1.302 nan 8.380 nan 0.000 0.489 87 V N -1.476 118.393 119.914 -0.075 0.000 2.850 87 V HA 0.718 4.838 4.120 0.001 0.000 0.315 87 V C 0.005 176.072 176.094 -0.045 0.000 1.064 87 V CA -0.367 61.822 62.300 -0.185 0.000 0.979 87 V CB 1.613 33.145 31.823 -0.485 0.000 1.039 87 V HN 0.564 nan 8.190 nan 0.000 0.452 88 T N 3.101 117.625 114.554 -0.050 0.000 2.809 88 T HA 0.741 5.091 4.350 0.001 0.000 0.296 88 T C -0.013 174.693 174.700 0.010 0.000 1.015 88 T CA 0.142 62.243 62.100 0.002 0.000 0.954 88 T CB 0.963 69.824 68.868 -0.011 0.000 0.950 88 T HN 1.308 nan 8.240 nan 0.000 0.450 89 A N 3.631 126.494 122.820 0.072 0.000 2.301 89 A HA 0.619 4.939 4.320 0.001 0.000 0.298 89 A C 0.357 177.961 177.584 0.033 0.000 1.185 89 A CA -0.864 51.200 52.037 0.046 0.000 0.830 89 A CB 0.222 19.275 19.000 0.089 0.000 1.112 89 A HN 0.852 nan 8.150 nan 0.000 0.508 90 D N 1.442 121.847 120.400 0.009 0.000 2.433 90 D HA 0.122 4.762 4.640 0.001 0.000 0.255 90 D C 1.136 177.443 176.300 0.011 0.000 1.226 90 D CA -0.248 53.756 54.000 0.007 0.000 1.015 90 D CB 0.459 41.258 40.800 -0.002 0.000 1.091 90 D HN 0.524 nan 8.370 nan 0.000 0.527 91 K N -0.784 119.621 120.400 0.008 0.000 2.280 91 K HA -0.150 4.170 4.320 0.001 0.000 0.202 91 K C 0.080 176.684 176.600 0.006 0.000 1.047 91 K CA 1.081 57.374 56.287 0.009 0.000 0.942 91 K CB -0.226 32.278 32.500 0.006 0.000 0.739 91 K HN 0.220 nan 8.250 nan 0.000 0.457 92 D N 0.584 120.985 120.400 0.001 0.000 2.349 92 D HA 0.051 4.692 4.640 0.001 0.000 0.224 92 D C 1.053 177.349 176.300 -0.006 0.000 1.029 92 D CA 1.031 55.029 54.000 -0.003 0.000 0.879 92 D CB 0.556 41.353 40.800 -0.006 0.000 0.906 92 D HN 0.542 nan 8.370 nan 0.000 0.528 93 G N -0.118 108.680 108.800 -0.004 0.000 2.157 93 G HA2 -0.255 3.706 3.960 0.001 0.000 0.248 93 G HA3 -0.255 3.706 3.960 0.001 0.000 0.248 93 G C 0.209 175.088 174.900 -0.035 0.000 0.979 93 G CA 0.158 45.251 45.100 -0.013 0.000 0.650 93 G HN 0.278 nan 8.290 nan 0.000 0.529 94 V N 0.914 120.810 119.914 -0.029 0.000 2.394 94 V HA 0.776 4.897 4.120 0.001 0.000 0.282 94 V C 0.574 176.641 176.094 -0.046 0.000 1.031 94 V CA -0.099 62.176 62.300 -0.042 0.000 0.881 94 V CB 1.603 33.407 31.823 -0.031 0.000 0.982 94 V HN 1.149 nan 8.190 nan 0.000 0.451 95 A N 3.760 126.535 122.820 -0.074 0.000 2.273 95 A HA 0.599 4.919 4.320 0.001 0.000 0.315 95 A C -0.468 177.059 177.584 -0.095 0.000 1.256 95 A CA -0.644 51.340 52.037 -0.088 0.000 0.851 95 A CB 0.332 19.252 19.000 -0.134 0.000 1.172 95 A HN 0.764 nan 8.150 nan 0.000 0.508 96 D N 2.423 122.782 120.400 -0.068 0.000 2.313 96 D HA 0.341 4.982 4.640 0.001 0.000 0.239 96 D C -0.397 175.865 176.300 -0.064 0.000 1.142 96 D CA 0.239 54.210 54.000 -0.049 0.000 0.847 96 D CB 1.786 42.573 40.800 -0.021 0.000 1.082 96 D HN 0.192 nan 8.370 nan 0.000 0.480 97 V N 1.942 121.813 119.914 -0.071 0.000 2.439 97 V HA 0.415 4.536 4.120 0.001 0.000 0.282 97 V C 0.340 176.455 176.094 0.035 0.000 1.039 97 V CA -0.247 62.001 62.300 -0.087 0.000 0.913 97 V CB 1.612 33.311 31.823 -0.205 0.000 0.983 97 V HN 0.493 nan 8.190 nan 0.000 0.460 98 S N 5.730 121.455 115.700 0.042 0.000 2.614 98 S HA 0.691 5.161 4.470 0.001 0.000 0.259 98 S C -1.142 173.508 174.600 0.084 0.000 1.118 98 S CA -0.372 57.890 58.200 0.104 0.000 1.065 98 S CB 0.302 63.541 63.200 0.066 0.000 1.121 98 S HN 0.546 nan 8.310 nan 0.000 0.458 99 I N 2.834 123.477 120.570 0.122 0.000 2.828 99 I HA 0.541 4.711 4.170 0.001 0.000 0.302 99 I C -0.501 175.695 176.117 0.131 0.000 1.101 99 I CA -0.704 60.666 61.300 0.118 0.000 1.031 99 I CB 2.417 40.505 38.000 0.147 0.000 1.231 99 I HN 0.560 nan 8.210 nan 0.000 0.427 100 E N 4.091 124.357 120.200 0.110 0.000 2.218 100 E HA 0.288 4.639 4.350 0.001 0.000 0.263 100 E C -1.838 174.827 176.600 0.108 0.000 0.879 100 E CA -0.532 55.933 56.400 0.109 0.000 0.762 100 E CB 1.557 31.303 29.700 0.078 0.000 1.166 100 E HN 0.520 nan 8.360 nan 0.000 0.415 101 D N 2.802 123.277 120.400 0.125 0.000 2.646 101 D HA 0.223 4.863 4.640 0.001 0.000 0.245 101 D C -0.660 175.708 176.300 0.112 0.000 1.099 101 D CA -0.500 53.572 54.000 0.118 0.000 0.849 101 D CB 2.322 43.206 40.800 0.141 0.000 1.448 101 D HN 0.365 nan 8.370 nan 0.000 0.489 102 S N 1.965 117.722 115.700 0.095 0.000 2.593 102 S HA 0.127 4.597 4.470 0.001 0.000 0.236 102 S C 1.396 176.058 174.600 0.103 0.000 0.991 102 S CA -0.231 58.022 58.200 0.089 0.000 0.963 102 S CB 0.598 63.837 63.200 0.065 0.000 0.865 102 S HN 0.408 nan 8.310 nan 0.000 0.488 103 V N 1.881 121.868 119.914 0.122 0.000 2.575 103 V HA 0.229 4.349 4.120 0.001 0.000 0.242 103 V C 1.096 177.339 176.094 0.249 0.000 1.045 103 V CA 0.524 62.926 62.300 0.170 0.000 1.065 103 V CB -0.255 31.629 31.823 0.102 0.000 0.717 103 V HN 0.543 nan 8.190 nan 0.000 0.467 104 I N -1.506 119.164 120.570 0.168 0.000 3.138 104 I HA 0.516 4.687 4.170 0.001 0.000 0.288 104 I C 0.184 176.411 176.117 0.184 0.000 1.148 104 I CA 0.362 61.767 61.300 0.175 0.000 1.315 104 I CB 0.920 39.001 38.000 0.135 0.000 1.426 104 I HN 0.109 nan 8.210 nan 0.000 0.615 105 S N 1.472 117.272 115.700 0.166 0.000 2.671 105 S HA 0.578 5.049 4.470 0.001 0.000 0.277 105 S C -0.148 174.479 174.600 0.046 0.000 1.165 105 S CA -0.870 57.399 58.200 0.115 0.000 0.822 105 S CB 1.649 64.925 63.200 0.126 0.000 1.150 105 S HN 0.680 nan 8.310 nan 0.000 0.479 106 L N 1.695 122.933 121.223 0.027 0.000 2.769 106 L HA 0.450 4.790 4.340 0.001 0.000 0.240 106 L C 0.350 177.212 176.870 -0.013 0.000 1.163 106 L CA 0.029 54.854 54.840 -0.024 0.000 0.962 106 L CB 0.708 42.762 42.059 -0.009 0.000 1.258 106 L HN 0.493 nan 8.230 nan 0.000 0.513 107 S N -0.866 114.842 115.700 0.013 0.000 2.565 107 S HA 0.735 5.205 4.470 0.001 0.000 0.269 107 S C -0.154 174.468 174.600 0.035 0.000 1.153 107 S CA 0.263 58.471 58.200 0.014 0.000 0.835 107 S CB 1.713 64.921 63.200 0.014 0.000 1.122 107 S HN 0.461 nan 8.310 nan 0.000 0.462 108 G N 3.062 111.881 108.800 0.031 0.000 2.584 108 G HA2 -0.186 3.774 3.960 0.001 0.000 0.229 108 G HA3 -0.186 3.774 3.960 0.001 0.000 0.229 108 G C -0.068 174.888 174.900 0.094 0.000 1.320 108 G CA 0.502 45.630 45.100 0.046 0.000 0.891 108 G HN 0.723 nan 8.290 nan 0.000 0.573 109 D N -0.124 120.346 120.400 0.117 0.000 2.269 109 D HA 0.007 4.647 4.640 0.001 0.000 0.208 109 D C 1.622 178.170 176.300 0.414 0.000 0.963 109 D CA 1.324 55.452 54.000 0.213 0.000 0.864 109 D CB -0.173 40.737 40.800 0.184 0.000 0.936 109 D HN 0.626 nan 8.370 nan 0.000 0.505 110 H N -0.499 118.657 119.070 0.143 0.000 2.520 110 H HA 0.185 4.741 4.556 0.000 0.000 0.284 110 H C 0.383 175.849 175.328 0.231 0.000 1.037 110 H CA -0.405 55.781 56.048 0.230 0.000 1.168 110 H CB 0.644 30.473 29.762 0.112 0.000 1.497 110 H HN -0.104 nan 8.280 nan 0.000 0.547 111 S N 1.569 117.384 115.700 0.192 0.000 2.533 111 S HA 0.043 4.513 4.470 0.001 0.000 0.282 111 S C 1.372 175.842 174.600 -0.217 0.000 1.304 111 S CA -0.566 57.633 58.200 -0.002 0.000 1.063 111 S CB 0.165 63.341 63.200 -0.040 0.000 0.881 111 S HN 0.510 nan 8.310 nan 0.000 0.493 112 I N 3.112 123.532 120.570 -0.249 0.000 3.956 112 I HA 0.390 4.560 4.170 0.001 0.000 0.333 112 I C -0.170 175.715 176.117 -0.388 0.000 1.302 112 I CA -0.553 60.501 61.300 -0.411 0.000 1.122 112 I CB 0.028 37.827 38.000 -0.335 0.000 1.013 112 I HN 0.365 nan 8.210 nan 0.000 0.405 113 I N 3.658 124.051 120.570 -0.295 0.000 2.618 113 I HA 0.134 4.304 4.170 0.001 0.000 0.284 113 I C 1.535 177.524 176.117 -0.215 0.000 1.146 113 I CA 1.220 62.375 61.300 -0.241 0.000 1.425 113 I CB -0.078 37.826 38.000 -0.160 0.000 1.383 113 I HN 0.609 nan 8.210 nan 0.000 0.562 114 G N 6.112 114.804 108.800 -0.180 0.000 2.159 114 G HA2 -0.249 3.711 3.960 0.001 0.000 0.256 114 G HA3 -0.249 3.711 3.960 0.001 0.000 0.256 114 G C 0.600 175.416 174.900 -0.140 0.000 0.977 114 G CA -0.121 44.900 45.100 -0.132 0.000 0.652 114 G HN 0.590 nan 8.290 nan 0.000 0.531 115 R N -0.692 119.684 120.500 -0.206 0.000 2.867 115 R HA 0.716 5.056 4.340 0.001 0.000 0.227 115 R C -0.515 175.707 176.300 -0.130 0.000 1.372 115 R CA -0.328 55.653 56.100 -0.198 0.000 1.083 115 R CB 0.678 30.764 30.300 -0.357 0.000 1.596 115 R HN 0.115 nan 8.270 nan 0.000 0.522 116 T N 1.669 116.177 114.554 -0.076 0.000 2.792 116 T HA 0.296 4.647 4.350 0.001 0.000 0.280 116 T C -0.924 173.759 174.700 -0.028 0.000 0.990 116 T CA -0.598 61.480 62.100 -0.037 0.000 0.960 116 T CB 1.125 69.993 68.868 0.001 0.000 0.939 116 T HN 0.140 nan 8.240 nan 0.000 0.439 117 L N 5.284 126.480 121.223 -0.045 0.000 2.305 117 L HA 0.672 5.012 4.340 0.001 0.000 0.281 117 L C -0.886 175.942 176.870 -0.069 0.000 1.085 117 L CA -0.064 54.739 54.840 -0.062 0.000 0.813 117 L CB 0.740 42.794 42.059 -0.007 0.000 1.157 117 L HN 0.433 nan 8.230 nan 0.000 0.436 118 V N 5.509 125.369 119.914 -0.090 0.000 2.656 118 V HA 0.543 4.663 4.120 0.001 0.000 0.307 118 V C -0.686 175.377 176.094 -0.052 0.000 1.051 118 V CA -0.804 61.412 62.300 -0.140 0.000 0.893 118 V CB 1.988 33.611 31.823 -0.334 0.000 0.999 118 V HN 0.566 nan 8.190 nan 0.000 0.426 119 V N 4.282 124.170 119.914 -0.043 0.000 2.513 119 V HA 0.596 4.716 4.120 0.001 0.000 0.299 119 V C -0.480 175.572 176.094 -0.070 0.000 1.035 119 V CA -0.234 62.126 62.300 0.100 0.000 0.889 119 V CB 1.526 33.421 31.823 0.121 0.000 0.988 119 V HN 0.923 nan 8.190 nan 0.000 0.440 120 H N 3.797 122.940 119.070 0.121 0.000 2.496 120 H HA 0.300 4.857 4.556 0.000 0.000 0.342 120 H C 0.662 176.143 175.328 0.256 0.000 1.170 120 H CA 0.070 56.208 56.048 0.151 0.000 1.274 120 H CB 2.050 31.906 29.762 0.156 0.000 1.538 120 H HN 0.856 nan 8.280 nan 0.000 0.542 121 E N 1.617 122.009 120.200 0.320 0.000 2.077 121 E HA -0.096 4.254 4.350 0.001 0.000 0.193 121 E C -0.300 176.450 176.600 0.250 0.000 0.989 121 E CA 1.062 57.628 56.400 0.277 0.000 0.800 121 E CB 0.350 30.152 29.700 0.169 0.000 0.746 121 E HN 0.433 nan 8.360 nan 0.000 0.452 122 K N -0.134 120.376 120.400 0.183 0.000 2.211 122 K HA 0.545 4.866 4.320 0.001 0.000 0.237 122 K C -0.466 176.135 176.600 0.001 0.000 1.002 122 K CA -0.461 55.848 56.287 0.036 0.000 0.885 122 K CB 1.619 34.145 32.500 0.043 0.000 1.136 122 K HN 0.043 nan 8.250 nan 0.000 0.448 123 A N 0.951 123.729 122.820 -0.070 0.000 2.386 123 A HA 0.060 4.380 4.320 0.001 0.000 0.248 123 A C -0.292 177.305 177.584 0.022 0.000 1.082 123 A CA -0.123 51.887 52.037 -0.044 0.000 0.789 123 A CB 0.189 19.151 19.000 -0.062 0.000 1.025 123 A HN 0.692 nan 8.150 nan 0.000 0.490 124 D N 0.657 121.094 120.400 0.062 0.000 2.280 124 D HA 0.189 4.829 4.640 0.001 0.000 0.243 124 D C 0.098 176.439 176.300 0.068 0.000 1.129 124 D CA -0.290 53.776 54.000 0.110 0.000 0.848 124 D CB 1.129 42.072 40.800 0.239 0.000 1.107 124 D HN 0.505 nan 8.370 nan 0.000 0.471 125 D N 3.837 124.264 120.400 0.044 0.000 2.363 125 D HA -0.078 4.563 4.640 0.001 0.000 0.226 125 D C 1.299 177.618 176.300 0.032 0.000 1.020 125 D CA -0.071 53.946 54.000 0.028 0.000 0.892 125 D CB -0.504 40.304 40.800 0.014 0.000 0.900 125 D HN 0.559 nan 8.370 nan 0.000 0.531 126 L N -1.147 120.105 121.223 0.048 0.000 3.976 126 L HA -0.264 4.076 4.340 0.001 0.000 0.418 126 L C 1.417 178.301 176.870 0.023 0.000 1.177 126 L CA 0.338 55.205 54.840 0.044 0.000 0.968 126 L CB -2.059 40.029 42.059 0.047 0.000 1.933 126 L HN 0.459 nan 8.230 nan 0.000 0.976 127 G N -0.913 107.895 108.800 0.014 0.000 2.176 127 G HA2 -0.319 3.641 3.960 0.001 0.000 0.253 127 G HA3 -0.319 3.641 3.960 0.001 0.000 0.253 127 G C 0.322 175.225 174.900 0.005 0.000 0.979 127 G CA 0.605 45.708 45.100 0.005 0.000 0.641 127 G HN 0.425 nan 8.290 nan 0.000 0.530 128 K N 0.467 120.872 120.400 0.009 0.000 3.167 128 K HA 0.520 4.841 4.320 0.001 0.000 0.208 128 K C 1.505 178.109 176.600 0.006 0.000 1.159 128 K CA 0.373 56.664 56.287 0.007 0.000 1.018 128 K CB 0.658 33.163 32.500 0.009 0.000 0.927 128 K HN 0.268 nan 8.250 nan 0.000 0.476 129 G N 0.101 108.904 108.800 0.004 0.000 2.920 129 G HA2 0.139 4.100 3.960 0.001 0.000 0.208 129 G HA3 0.139 4.100 3.960 0.001 0.000 0.208 129 G C 1.014 175.915 174.900 0.001 0.000 1.159 129 G CA 0.106 45.208 45.100 0.003 0.000 0.784 129 G HN 0.512 nan 8.290 nan 0.000 0.535 130 G N -0.655 108.146 108.800 0.001 0.000 2.225 130 G HA2 -0.259 3.701 3.960 0.001 0.000 0.267 130 G HA3 -0.259 3.701 3.960 0.001 0.000 0.267 130 G C 0.073 174.972 174.900 -0.000 0.000 1.024 130 G CA 0.749 45.849 45.100 0.000 0.000 0.784 130 G HN 0.986 nan 8.290 nan 0.000 0.507 141 G N 0.476 109.345 108.800 0.114 0.000 2.593 141 G HA2 0.191 4.151 3.960 0.001 0.000 0.237 141 G HA3 0.191 4.151 3.960 0.001 0.000 0.237 141 G C 0.457 175.533 174.900 0.294 0.000 1.312 141 G CA 0.141 45.344 45.100 0.172 0.000 0.896 141 G HN 2.100 nan 8.290 nan 0.000 0.574 142 S N -0.373 115.452 115.700 0.209 0.000 2.600 142 S HA 0.532 5.002 4.470 0.001 0.000 0.265 142 S C 0.560 175.223 174.600 0.105 0.000 1.325 142 S CA 0.363 58.659 58.200 0.160 0.000 1.002 142 S CB 0.867 64.117 63.200 0.083 0.000 0.921 142 S HN 0.820 nan 8.310 nan 0.000 0.554 143 R N 1.997 122.474 120.500 -0.039 0.000 2.296 143 R HA 0.292 4.632 4.340 0.001 0.000 0.327 143 R C 0.667 176.884 176.300 -0.138 0.000 1.137 143 R CA -0.247 55.704 56.100 -0.248 0.000 1.020 143 R CB -0.017 30.141 30.300 -0.237 0.000 1.110 143 R HN 0.642 nan 8.270 nan 0.000 0.499 144 L N 1.384 122.538 121.223 -0.116 0.000 2.017 144 L HA -0.048 4.292 4.340 0.001 0.000 0.208 144 L C 0.974 177.801 176.870 -0.071 0.000 1.073 144 L CA 1.205 56.006 54.840 -0.065 0.000 0.745 144 L CB -0.076 41.953 42.059 -0.050 0.000 0.894 144 L HN 0.569 nan 8.230 nan 0.000 0.432 145 A N -1.836 120.931 122.820 -0.089 0.000 2.549 145 A HA 0.641 4.962 4.320 0.001 0.000 0.297 145 A C -1.224 176.314 177.584 -0.076 0.000 1.061 145 A CA -0.648 51.349 52.037 -0.066 0.000 0.690 145 A CB 1.356 20.326 19.000 -0.049 0.000 1.287 145 A HN 0.157 nan 8.150 nan 0.000 0.402 146 c N -0.248 118.315 118.600 -0.061 0.000 3.241 146 c HA 1.011 5.582 4.570 0.001 0.000 0.312 146 c C 0.290 174.361 174.090 -0.033 0.000 1.350 146 c CA -0.328 55.964 56.329 -0.061 0.000 1.415 146 c CB 1.647 44.101 42.510 -0.094 0.000 1.770 146 c HN 1.714 nan 8.230 nan 0.000 0.466 147 G N 0.043 108.828 108.800 -0.024 0.000 2.759 147 G HA2 0.591 4.551 3.960 0.001 0.000 0.297 147 G HA3 0.591 4.551 3.960 0.001 0.000 0.297 147 G C -1.354 173.534 174.900 -0.020 0.000 1.434 147 G CA -0.358 44.734 45.100 -0.014 0.000 0.980 147 G HN 0.751 nan 8.290 nan 0.000 0.531 148 V N 1.910 121.809 119.914 -0.024 0.000 2.715 148 V HA 0.204 4.324 4.120 0.001 0.000 0.299 148 V C 0.603 176.663 176.094 -0.057 0.000 1.054 148 V CA -0.052 62.223 62.300 -0.042 0.000 1.077 148 V CB 1.172 32.974 31.823 -0.035 0.000 0.972 148 V HN 0.545 nan 8.190 nan 0.000 0.484 149 I N 4.187 124.690 120.570 -0.111 0.000 2.322 149 I HA 0.442 4.612 4.170 0.001 0.000 0.292 149 I C 0.916 176.946 176.117 -0.144 0.000 1.060 149 I CA 0.455 61.656 61.300 -0.165 0.000 1.309 149 I CB 0.655 38.441 38.000 -0.357 0.000 1.415 149 I HN 0.741 nan 8.210 nan 0.000 0.492 150 G N 6.453 115.200 108.800 -0.088 0.000 2.432 150 G HA2 0.654 4.614 3.960 0.001 0.000 0.331 150 G HA3 0.654 4.614 3.960 0.001 0.000 0.331 150 G C -0.341 174.526 174.900 -0.055 0.000 1.170 150 G CA -0.817 44.243 45.100 -0.068 0.000 0.943 150 G HN 0.472 nan 8.290 nan 0.000 0.483 151 I N 1.296 121.838 120.570 -0.047 0.000 2.668 151 I HA 0.254 4.425 4.170 0.001 0.000 0.285 151 I C 0.970 177.084 176.117 -0.006 0.000 1.168 151 I CA 0.345 61.629 61.300 -0.027 0.000 1.424 151 I CB 0.770 38.757 38.000 -0.022 0.000 1.377 151 I HN 0.494 nan 8.210 nan 0.000 0.560 152 A N 6.533 129.360 122.820 0.012 0.000 2.350 152 A HA 0.501 4.821 4.320 0.001 0.000 0.318 152 A C -0.348 177.255 177.584 0.032 0.000 1.132 152 A CA -0.586 51.465 52.037 0.023 0.000 0.811 152 A CB 1.371 20.390 19.000 0.031 0.000 1.313 152 A HN 0.716 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.038 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481