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 3cb0_1_D DATA FIRST_RESID 13 DATA SEQUENCE TVESKAYRDA MSHYAGAVQI VTTAGAAGRR GLTLTAACSV SDNPPTILIC DATA SEQUENCE LQKIHEENRI FIENGVFAIN TLAGPHQQLA DAFSGRIGLT QDERFELAAW DATA SEQUENCE EILATGAPVL KGALAAFDCR VVSVQDHSTH HVLFGEVVGL SSHAEEEALI DATA SEQUENCE YLNRRYHKLE L 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.678 174.700 -0.036 0.000 1.109 13 T CA 0.000 62.071 62.100 -0.048 0.000 1.349 13 T CB 0.000 68.821 68.868 -0.079 0.000 0.612 14 V N -0.705 119.187 119.914 -0.036 0.000 3.237 14 V HA 0.543 4.663 4.120 0.000 0.000 0.305 14 V C 0.428 176.517 176.094 -0.008 0.000 1.096 14 V CA -0.580 61.715 62.300 -0.008 0.000 1.130 14 V CB 0.079 31.915 31.823 0.022 0.000 1.048 14 V HN 0.934 nan 8.190 nan 0.000 0.484 15 E N 1.881 122.091 120.200 0.016 0.000 2.392 15 E HA 0.174 4.525 4.350 0.000 0.000 0.264 15 E C 1.358 177.988 176.600 0.051 0.000 1.024 15 E CA 0.441 56.854 56.400 0.021 0.000 0.903 15 E CB 1.331 31.044 29.700 0.022 0.000 0.963 15 E HN 0.837 nan 8.360 nan 0.000 0.432 16 S N 2.552 118.278 115.700 0.044 0.000 2.370 16 S HA -0.208 4.262 4.470 0.000 0.000 0.226 16 S C 1.671 176.342 174.600 0.119 0.000 1.033 16 S CA 1.526 59.776 58.200 0.084 0.000 1.011 16 S CB 0.006 63.240 63.200 0.055 0.000 0.852 16 S HN 0.473 nan 8.310 nan 0.000 0.457 17 K N 1.247 121.688 120.400 0.069 0.000 2.026 17 K HA -0.045 4.275 4.320 0.000 0.000 0.208 17 K C 2.290 178.915 176.600 0.041 0.000 1.048 17 K CA 1.136 57.452 56.287 0.049 0.000 0.929 17 K CB -0.361 32.157 32.500 0.028 0.000 0.713 17 K HN 0.295 nan 8.250 nan 0.000 0.439 18 A N 0.482 123.331 122.820 0.048 0.000 1.908 18 A HA -0.219 4.101 4.320 0.000 0.000 0.218 18 A C 2.065 179.679 177.584 0.051 0.000 1.181 18 A CA 1.573 53.630 52.037 0.034 0.000 0.627 18 A CB -0.921 18.102 19.000 0.039 0.000 0.818 18 A HN 0.600 nan 8.150 nan 0.000 0.445 19 Y N 0.521 120.804 120.300 -0.029 0.000 2.145 19 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 19 Y C 2.505 178.383 175.900 -0.036 0.000 1.145 19 Y CA 2.058 60.139 58.100 -0.032 0.000 1.148 19 Y CB -0.348 38.093 38.460 -0.031 0.000 0.981 19 Y HN 0.244 nan 8.280 nan 0.000 0.507 20 R N 0.084 120.536 120.500 -0.081 0.000 2.091 20 R HA -0.170 4.170 4.340 0.000 0.000 0.238 20 R C 1.788 177.989 176.300 -0.165 0.000 1.136 20 R CA 1.600 57.605 56.100 -0.159 0.000 0.959 20 R CB -0.442 29.847 30.300 -0.019 0.000 0.856 20 R HN 0.417 nan 8.270 nan 0.000 0.437 21 D N 0.559 120.889 120.400 -0.117 0.000 2.117 21 D HA -0.133 4.507 4.640 0.000 0.000 0.197 21 D C 1.813 177.970 176.300 -0.239 0.000 0.987 21 D CA 1.549 55.467 54.000 -0.138 0.000 0.829 21 D CB -0.292 40.447 40.800 -0.100 0.000 0.961 21 D HN 0.238 nan 8.370 nan 0.000 0.460 22 A N 0.818 123.499 122.820 -0.233 0.000 1.902 22 A HA -0.140 4.180 4.320 0.000 0.000 0.217 22 A C 2.106 179.560 177.584 -0.218 0.000 1.181 22 A CA 1.176 53.061 52.037 -0.252 0.000 0.623 22 A CB -0.405 18.510 19.000 -0.141 0.000 0.818 22 A HN 0.091 nan 8.150 nan 0.000 0.443 23 M N 0.978 120.403 119.600 -0.292 0.000 2.460 23 M HA -0.093 4.387 4.480 0.000 0.000 0.263 23 M C 2.198 178.463 176.300 -0.058 0.000 1.071 23 M CA 1.602 56.764 55.300 -0.229 0.000 1.096 23 M CB -1.200 31.117 32.600 -0.473 0.000 1.408 23 M HN 0.676 nan 8.290 nan 0.000 0.463 24 S N -1.517 114.142 115.700 -0.067 0.000 2.507 24 S HA -0.115 4.355 4.470 0.000 0.000 0.235 24 S C 1.409 176.111 174.600 0.170 0.000 0.988 24 S CA 0.751 58.970 58.200 0.032 0.000 0.944 24 S CB -0.843 62.361 63.200 0.007 0.000 0.762 24 S HN 0.615 nan 8.310 nan 0.000 0.526 25 H N -1.341 117.724 119.070 -0.008 0.000 2.551 25 H HA 0.239 4.795 4.556 0.000 0.000 0.271 25 H C -0.671 174.660 175.328 0.005 0.000 0.984 25 H CA -0.230 55.807 56.048 -0.018 0.000 1.164 25 H CB 0.244 29.990 29.762 -0.026 0.000 1.437 25 H HN 0.519 nan 8.280 nan 0.000 0.550 26 Y N 1.814 122.133 120.300 0.032 0.000 2.491 26 Y HA 0.429 4.979 4.550 0.000 0.000 0.334 26 Y C -0.138 175.752 175.900 -0.016 0.000 0.969 26 Y CA -1.206 56.887 58.100 -0.010 0.000 1.241 26 Y CB 0.201 38.638 38.460 -0.037 0.000 1.105 26 Y HN 0.074 nan 8.280 nan 0.000 0.503 27 A N 3.848 126.747 122.820 0.131 0.000 2.445 27 A HA 0.556 4.876 4.320 0.000 0.000 0.242 27 A C 0.367 178.075 177.584 0.207 0.000 1.075 27 A CA 0.433 52.529 52.037 0.098 0.000 0.777 27 A CB 0.001 18.981 19.000 -0.034 0.000 1.013 27 A HN 0.929 nan 8.150 nan 0.000 0.493 28 G N -0.240 108.659 108.800 0.165 0.000 2.687 28 G HA2 0.659 4.619 3.960 0.000 0.000 0.301 28 G HA3 0.659 4.619 3.960 0.000 0.000 0.301 28 G C -0.262 174.719 174.900 0.136 0.000 1.416 28 G CA 0.111 45.301 45.100 0.150 0.000 1.005 28 G HN 1.430 nan 8.290 nan 0.000 0.509 29 A N 1.693 124.580 122.820 0.111 0.000 2.491 29 A HA 0.495 4.815 4.320 0.000 0.000 0.261 29 A C 0.577 178.232 177.584 0.118 0.000 1.101 29 A CA -0.149 51.958 52.037 0.117 0.000 0.772 29 A CB 0.260 19.320 19.000 0.099 0.000 1.043 29 A HN 1.010 nan 8.150 nan 0.000 0.501 30 V N 4.930 124.938 119.914 0.157 0.000 2.508 30 V HA 0.180 4.300 4.120 0.000 0.000 0.281 30 V C 0.146 176.310 176.094 0.117 0.000 1.041 30 V CA -0.125 62.267 62.300 0.152 0.000 1.016 30 V CB 0.579 32.556 31.823 0.257 0.000 0.984 30 V HN 0.928 nan 8.190 nan 0.000 0.478 31 Q N 4.357 124.200 119.800 0.073 0.000 2.348 31 Q HA 0.642 4.982 4.340 0.000 0.000 0.271 31 Q C -0.865 175.148 176.000 0.022 0.000 1.067 31 Q CA -0.684 55.153 55.803 0.057 0.000 0.839 31 Q CB 3.069 31.834 28.738 0.046 0.000 1.354 31 Q HN 0.628 nan 8.270 nan 0.000 0.447 32 I N 1.077 121.649 120.570 0.004 0.000 2.382 32 I HA 0.286 4.456 4.170 0.000 0.000 0.286 32 I C -0.363 175.754 176.117 0.000 0.000 1.002 32 I CA -0.978 60.285 61.300 -0.062 0.000 1.135 32 I CB 1.952 39.839 38.000 -0.187 0.000 1.288 32 I HN 0.172 nan 8.210 nan 0.000 0.448 33 V N 6.990 126.904 119.914 -0.001 0.000 2.439 33 V HA 0.611 4.731 4.120 0.000 0.000 0.282 33 V C 0.177 176.429 176.094 0.262 0.000 1.039 33 V CA 0.147 62.508 62.300 0.103 0.000 0.913 33 V CB 1.820 33.591 31.823 -0.087 0.000 0.983 33 V HN 0.900 nan 8.190 nan 0.000 0.460 34 T N 2.425 117.195 114.554 0.361 0.000 2.916 34 T HA 0.754 5.104 4.350 0.000 0.000 0.292 34 T C -0.392 174.482 174.700 0.290 0.000 1.064 34 T CA -0.594 61.686 62.100 0.300 0.000 1.011 34 T CB 1.950 70.901 68.868 0.138 0.000 1.152 34 T HN 0.818 nan 8.240 nan 0.000 0.510 35 T N -0.648 113.882 114.554 -0.041 0.000 2.853 35 T HA 0.737 5.087 4.350 0.000 0.000 0.311 35 T C -1.826 172.749 174.700 -0.208 0.000 1.307 35 T CA -0.086 61.925 62.100 -0.149 0.000 1.019 35 T CB 1.270 69.876 68.868 -0.436 0.000 1.264 35 T HN 1.454 nan 8.240 nan 0.000 0.497 36 A N 0.895 123.622 122.820 -0.155 0.000 2.606 36 A HA 1.011 5.331 4.320 0.000 0.000 0.293 36 A C 0.067 177.583 177.584 -0.114 0.000 1.082 36 A CA 0.090 52.026 52.037 -0.168 0.000 0.685 36 A CB 1.258 20.150 19.000 -0.180 0.000 1.284 36 A HN 1.936 nan 8.150 nan 0.000 0.408 37 G N -1.254 107.481 108.800 -0.108 0.000 2.350 37 G HA2 0.561 4.521 3.960 0.000 0.000 0.276 37 G HA3 0.561 4.521 3.960 0.000 0.000 0.276 37 G C 0.758 175.616 174.900 -0.071 0.000 1.313 37 G CA 0.527 45.582 45.100 -0.075 0.000 0.903 37 G HN 1.977 nan 8.290 nan 0.000 0.490 38 A N -0.568 122.221 122.820 -0.052 0.000 2.024 38 A HA 0.347 4.667 4.320 0.000 0.000 0.220 38 A C 2.497 180.052 177.584 -0.048 0.000 1.164 38 A CA 2.949 54.959 52.037 -0.044 0.000 0.643 38 A CB -0.668 18.314 19.000 -0.030 0.000 0.806 38 A HN 2.121 nan 8.150 nan 0.000 0.451 39 A N -1.736 121.050 122.820 -0.056 0.000 2.275 39 A HA 0.494 4.814 4.320 0.000 0.000 0.212 39 A C 1.293 178.832 177.584 -0.076 0.000 1.201 39 A CA 1.187 53.190 52.037 -0.057 0.000 0.843 39 A CB -0.779 18.189 19.000 -0.053 0.000 0.873 39 A HN 2.065 nan 8.150 nan 0.000 0.492 40 G N -0.978 107.765 108.800 -0.096 0.000 2.525 40 G HA2 0.015 3.975 3.960 0.000 0.000 0.685 40 G HA3 0.015 3.975 3.960 0.000 0.000 0.685 40 G C -0.461 174.338 174.900 -0.168 0.000 1.290 40 G CA -0.355 44.675 45.100 -0.116 0.000 0.915 40 G HN 0.667 nan 8.290 nan 0.000 0.548 41 R N 0.175 120.558 120.500 -0.195 0.000 2.346 41 R HA 0.728 5.068 4.340 0.000 0.000 0.311 41 R C 0.090 176.297 176.300 -0.156 0.000 0.983 41 R CA -0.670 55.263 56.100 -0.278 0.000 0.880 41 R CB 0.966 30.982 30.300 -0.473 0.000 1.100 41 R HN 0.822 nan 8.270 nan 0.000 0.453 42 R N 2.360 122.792 120.500 -0.114 0.000 2.698 42 R HA 0.539 4.880 4.340 0.000 0.000 0.275 42 R C -1.561 174.889 176.300 0.249 0.000 1.001 42 R CA -0.649 55.502 56.100 0.086 0.000 0.896 42 R CB 2.209 32.430 30.300 -0.133 0.000 1.218 42 R HN 0.791 nan 8.270 nan 0.000 0.462 43 G N 2.543 111.597 108.800 0.423 0.000 2.619 43 G HA2 0.688 4.649 3.960 0.000 0.000 0.296 43 G HA3 0.688 4.649 3.960 0.000 0.000 0.296 43 G C -1.665 173.419 174.900 0.307 0.000 1.334 43 G CA -0.808 44.401 45.100 0.182 0.000 0.934 43 G HN 0.632 nan 8.290 nan 0.000 0.476 44 L N -2.342 118.962 121.223 0.134 0.000 2.612 44 L HA 0.732 5.072 4.340 0.000 0.000 0.256 44 L C -0.403 176.482 176.870 0.025 0.000 0.949 44 L CA -0.881 54.052 54.840 0.156 0.000 0.867 44 L CB 1.419 43.543 42.059 0.108 0.000 1.417 44 L HN 0.411 nan 8.230 nan 0.000 0.414 45 T N 3.895 118.490 114.554 0.067 0.000 2.851 45 T HA 0.693 5.043 4.350 0.000 0.000 0.298 45 T C -0.341 174.335 174.700 -0.040 0.000 0.977 45 T CA 0.071 62.187 62.100 0.026 0.000 1.126 45 T CB 0.618 69.531 68.868 0.075 0.000 0.916 45 T HN 0.789 nan 8.240 nan 0.000 0.529 46 L N 0.777 121.970 121.223 -0.051 0.000 2.540 46 L HA 0.773 5.113 4.340 0.000 0.000 0.256 46 L C 0.577 177.412 176.870 -0.059 0.000 1.001 46 L CA -0.705 54.087 54.840 -0.080 0.000 0.843 46 L CB 1.135 43.123 42.059 -0.118 0.000 1.436 46 L HN 0.508 nan 8.230 nan 0.000 0.410 47 T N -2.887 111.624 114.554 -0.071 0.000 2.975 47 T HA 0.485 4.835 4.350 0.000 0.000 0.261 47 T C 0.797 175.450 174.700 -0.079 0.000 0.984 47 T CA 0.519 62.591 62.100 -0.046 0.000 0.911 47 T CB 0.227 69.083 68.868 -0.021 0.000 1.127 47 T HN 0.921 nan 8.240 nan 0.000 0.514 48 A N 1.507 124.261 122.820 -0.111 0.000 3.037 48 A HA 0.798 5.119 4.320 0.000 0.000 0.272 48 A C 0.525 178.012 177.584 -0.161 0.000 1.723 48 A CA -0.232 51.718 52.037 -0.145 0.000 1.413 48 A CB -1.293 17.616 19.000 -0.151 0.000 1.112 48 A HN 0.883 nan 8.150 nan 0.000 0.606 49 A N 0.208 122.944 122.820 -0.139 0.000 2.587 49 A HA 0.797 5.117 4.320 0.000 0.000 0.293 49 A C -0.451 177.062 177.584 -0.118 0.000 1.087 49 A CA -0.018 51.929 52.037 -0.150 0.000 0.692 49 A CB 0.843 19.762 19.000 -0.135 0.000 1.291 49 A HN 1.975 nan 8.150 nan 0.000 0.407 50 C N -0.706 118.517 119.300 -0.129 0.000 3.312 50 C HA 0.840 5.300 4.460 0.000 0.000 0.332 50 C C 0.039 174.964 174.990 -0.109 0.000 1.340 50 C CA -0.335 58.623 59.018 -0.101 0.000 1.265 50 C CB 0.879 28.579 27.740 -0.066 0.000 1.563 50 C HN 1.578 nan 8.230 nan 0.000 0.471 51 S N 0.321 115.961 115.700 -0.100 0.000 2.531 51 S HA 0.445 4.915 4.470 0.000 0.000 0.279 51 S C 0.671 175.256 174.600 -0.025 0.000 1.305 51 S CA -0.128 58.020 58.200 -0.086 0.000 1.058 51 S CB 0.641 63.786 63.200 -0.091 0.000 0.899 51 S HN 0.920 nan 8.310 nan 0.000 0.493 52 V N 3.803 123.724 119.914 0.013 0.000 2.581 52 V HA 0.266 4.386 4.120 0.000 0.000 0.240 52 V C 0.995 177.126 176.094 0.061 0.000 1.054 52 V CA 0.822 63.165 62.300 0.072 0.000 1.076 52 V CB 0.437 32.369 31.823 0.181 0.000 0.748 52 V HN 0.788 nan 8.190 nan 0.000 0.474 53 S N -0.298 115.432 115.700 0.051 0.000 2.570 53 S HA 0.333 4.803 4.470 0.000 0.000 0.270 53 S C -0.582 174.037 174.600 0.031 0.000 1.149 53 S CA -0.091 58.133 58.200 0.040 0.000 0.837 53 S CB 1.963 65.192 63.200 0.047 0.000 1.124 53 S HN 0.529 nan 8.310 nan 0.000 0.465 54 D N 1.384 121.801 120.400 0.028 0.000 2.369 54 D HA 0.176 4.816 4.640 0.000 0.000 0.211 54 D C 0.057 176.376 176.300 0.032 0.000 1.077 54 D CA 0.091 54.110 54.000 0.031 0.000 0.842 54 D CB -0.189 40.629 40.800 0.030 0.000 0.947 54 D HN 0.302 nan 8.370 nan 0.000 0.509 55 N N 1.354 120.071 118.700 0.029 0.000 2.685 55 N HA 0.232 4.972 4.740 0.000 0.000 0.252 55 N C -2.874 172.649 175.510 0.023 0.000 1.261 55 N CA -0.975 52.090 53.050 0.024 0.000 0.768 55 N CB 1.344 39.843 38.487 0.020 0.000 1.304 55 N HN -0.147 nan 8.380 nan 0.000 0.536 56 P HA 0.444 nan 4.420 nan 0.000 0.277 56 P C -2.823 174.500 177.300 0.038 0.000 1.240 56 P CA -1.391 61.726 63.100 0.029 0.000 0.798 56 P CB 0.190 31.906 31.700 0.026 0.000 0.979 57 P HA 0.060 nan 4.420 nan 0.000 0.256 57 P C -0.634 176.697 177.300 0.052 0.000 1.173 57 P CA 0.936 64.066 63.100 0.049 0.000 0.768 57 P CB -0.016 31.724 31.700 0.067 0.000 0.758 58 T N 4.632 119.217 114.554 0.052 0.000 2.921 58 T HA 0.610 4.960 4.350 0.000 0.000 0.297 58 T C -0.199 174.540 174.700 0.065 0.000 1.013 58 T CA -0.347 61.805 62.100 0.086 0.000 0.990 58 T CB 0.860 69.807 68.868 0.132 0.000 1.023 58 T HN 0.112 nan 8.240 nan 0.000 0.447 59 I N 3.413 124.032 120.570 0.082 0.000 2.608 59 I HA 0.579 4.749 4.170 0.000 0.000 0.295 59 I C -0.950 175.190 176.117 0.038 0.000 1.049 59 I CA -1.392 59.926 61.300 0.030 0.000 1.063 59 I CB 1.998 40.005 38.000 0.011 0.000 1.248 59 I HN 0.475 nan 8.210 nan 0.000 0.424 60 L N 5.559 126.691 121.223 -0.151 0.000 2.330 60 L HA 0.859 5.199 4.340 0.000 0.000 0.271 60 L C -0.603 176.075 176.870 -0.319 0.000 1.013 60 L CA -0.525 54.082 54.840 -0.388 0.000 0.816 60 L CB 1.512 43.072 42.059 -0.832 0.000 1.287 60 L HN 0.572 nan 8.230 nan 0.000 0.435 61 I N -1.205 119.122 120.570 -0.404 0.000 2.828 61 I HA 0.763 4.933 4.170 0.000 0.000 0.302 61 I C -1.171 174.747 176.117 -0.332 0.000 1.101 61 I CA -0.667 60.391 61.300 -0.403 0.000 1.031 61 I CB 2.159 39.787 38.000 -0.620 0.000 1.231 61 I HN 0.660 nan 8.210 nan 0.000 0.427 62 C N 5.626 124.783 119.300 -0.238 0.000 2.298 62 C HA 0.700 5.160 4.460 0.000 0.000 0.323 62 C C -0.033 174.953 174.990 -0.007 0.000 1.284 62 C CA -0.550 58.411 59.018 -0.096 0.000 1.577 62 C CB 0.467 28.141 27.740 -0.109 0.000 2.249 62 C HN 0.576 nan 8.230 nan 0.000 0.497 63 L N 3.350 124.586 121.223 0.023 0.000 2.333 63 L HA 0.419 4.759 4.340 0.000 0.000 0.280 63 L C -0.004 176.772 176.870 -0.155 0.000 1.004 63 L CA -0.344 54.449 54.840 -0.077 0.000 0.820 63 L CB 1.284 43.247 42.059 -0.159 0.000 1.247 63 L HN 0.677 nan 8.230 nan 0.000 0.416 64 Q N 2.342 121.938 119.800 -0.340 0.000 2.311 64 Q HA 0.060 4.400 4.340 0.000 0.000 0.272 64 Q C 0.511 176.404 176.000 -0.179 0.000 1.012 64 Q CA 0.094 55.563 55.803 -0.558 0.000 0.891 64 Q CB 1.490 30.061 28.738 -0.279 0.000 1.201 64 Q HN 0.468 nan 8.270 nan 0.000 0.391 65 K N 2.077 122.366 120.400 -0.185 0.000 2.148 65 K HA -0.112 4.208 4.320 0.000 0.000 0.204 65 K C 1.812 178.402 176.600 -0.017 0.000 1.050 65 K CA 0.641 56.901 56.287 -0.046 0.000 0.942 65 K CB -0.012 32.431 32.500 -0.095 0.000 0.724 65 K HN 0.652 nan 8.250 nan 0.000 0.446 66 I N 1.644 122.181 120.570 -0.055 0.000 2.248 66 I HA -0.237 3.933 4.170 0.000 0.000 0.248 66 I C 0.001 176.022 176.117 -0.161 0.000 1.107 66 I CA 1.618 62.857 61.300 -0.102 0.000 1.373 66 I CB -0.279 37.643 38.000 -0.131 0.000 1.055 66 I HN 0.201 nan 8.210 nan 0.000 0.418 67 H N 2.142 121.197 119.070 -0.025 0.000 3.109 67 H HA 0.124 4.680 4.556 0.000 0.000 0.266 67 H C 1.166 176.513 175.328 0.032 0.000 1.334 67 H CA -0.084 55.968 56.048 0.007 0.000 1.456 67 H CB 0.371 30.140 29.762 0.012 0.000 1.587 67 H HN 0.286 nan 8.280 nan 0.000 0.500 68 E N 2.197 122.442 120.200 0.075 0.000 2.171 68 E HA -0.204 4.146 4.350 0.000 0.000 0.197 68 E C 1.123 177.782 176.600 0.098 0.000 0.997 68 E CA 0.943 57.385 56.400 0.070 0.000 0.810 68 E CB 0.231 29.952 29.700 0.035 0.000 0.738 68 E HN 0.635 nan 8.360 nan 0.000 0.467 69 E N 0.594 120.865 120.200 0.118 0.000 2.478 69 E HA -0.062 4.288 4.350 0.000 0.000 0.198 69 E C 1.216 177.915 176.600 0.164 0.000 1.046 69 E CA 0.165 56.632 56.400 0.112 0.000 0.870 69 E CB -0.148 29.612 29.700 0.101 0.000 0.818 69 E HN 0.236 nan 8.360 nan 0.000 0.527 70 N N 1.053 119.883 118.700 0.218 0.000 2.443 70 N HA -0.106 4.634 4.740 0.000 0.000 0.184 70 N C 1.412 177.093 175.510 0.285 0.000 1.037 70 N CA 0.395 53.639 53.050 0.323 0.000 0.896 70 N CB -0.019 38.589 38.487 0.201 0.000 0.959 70 N HN 0.045 nan 8.380 nan 0.000 0.442 71 R N 0.869 121.463 120.500 0.156 0.000 2.193 71 R HA 0.034 4.374 4.340 0.000 0.000 0.229 71 R C 2.031 178.375 176.300 0.075 0.000 1.110 71 R CA 0.232 56.383 56.100 0.085 0.000 0.988 71 R CB -0.848 29.482 30.300 0.051 0.000 0.871 71 R HN 0.406 nan 8.270 nan 0.000 0.458 72 I N -0.072 120.532 120.570 0.057 0.000 2.264 72 I HA -0.285 3.885 4.170 0.000 0.000 0.248 72 I C 1.721 177.789 176.117 -0.081 0.000 1.111 72 I CA 1.310 62.578 61.300 -0.054 0.000 1.382 72 I CB -0.351 37.561 38.000 -0.145 0.000 1.060 72 I HN -0.014 nan 8.210 nan 0.000 0.418 73 F N 0.778 120.744 119.950 0.026 0.000 2.126 73 F HA -0.219 4.308 4.527 0.000 0.000 0.299 73 F C 2.348 178.180 175.800 0.052 0.000 1.096 73 F CA 1.563 59.593 58.000 0.050 0.000 1.255 73 F CB -0.534 38.478 39.000 0.021 0.000 0.997 73 F HN -0.049 nan 8.300 nan 0.000 0.479 74 I N -0.277 120.407 120.570 0.191 0.000 2.252 74 I HA -0.228 3.942 4.170 0.000 0.000 0.245 74 I C 2.189 178.341 176.117 0.060 0.000 1.102 74 I CA 1.364 62.718 61.300 0.089 0.000 1.385 74 I CB -0.520 37.467 38.000 -0.021 0.000 1.064 74 I HN 0.156 nan 8.210 nan 0.000 0.414 75 E N 0.865 121.086 120.200 0.035 0.000 2.051 75 E HA -0.197 4.153 4.350 0.000 0.000 0.192 75 E C 1.848 178.456 176.600 0.013 0.000 0.991 75 E CA 1.153 57.562 56.400 0.013 0.000 0.799 75 E CB -0.139 29.559 29.700 -0.003 0.000 0.748 75 E HN 0.433 nan 8.360 nan 0.000 0.449 76 N N -0.250 118.454 118.700 0.007 0.000 2.309 76 N HA -0.075 4.665 4.740 0.000 0.000 0.182 76 N C 1.259 176.790 175.510 0.035 0.000 1.018 76 N CA 1.245 54.295 53.050 0.000 0.000 0.876 76 N CB 0.040 38.505 38.487 -0.036 0.000 0.972 76 N HN 0.328 nan 8.380 nan 0.000 0.434 77 G N -0.047 108.801 108.800 0.081 0.000 2.153 77 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 77 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 77 G C 0.044 175.004 174.900 0.101 0.000 0.994 77 G CA 0.897 46.055 45.100 0.098 0.000 0.698 77 G HN 0.544 nan 8.290 nan 0.000 0.521 78 V N -2.542 117.447 119.914 0.125 0.000 3.049 78 V HA 0.979 5.099 4.120 0.000 0.000 0.309 78 V C -0.552 175.688 176.094 0.244 0.000 1.148 78 V CA -1.044 61.302 62.300 0.076 0.000 0.990 78 V CB 2.048 33.877 31.823 0.010 0.000 1.039 78 V HN 1.530 nan 8.190 nan 0.000 0.430 79 F N 0.765 120.803 119.950 0.147 0.000 2.654 79 F HA 1.011 5.538 4.527 0.000 0.000 0.308 79 F C -0.503 175.393 175.800 0.161 0.000 1.108 79 F CA -0.850 57.277 58.000 0.211 0.000 0.957 79 F CB 1.184 40.375 39.000 0.317 0.000 1.309 79 F HN 0.969 nan 8.300 nan 0.000 0.446 80 A N 3.356 126.406 122.820 0.383 0.000 2.331 80 A HA 0.816 5.136 4.320 0.000 0.000 0.320 80 A C -1.053 176.767 177.584 0.393 0.000 1.138 80 A CA -0.778 51.434 52.037 0.291 0.000 0.790 80 A CB 0.734 19.855 19.000 0.201 0.000 1.206 80 A HN 0.776 nan 8.150 nan 0.000 0.470 81 I N 3.084 123.897 120.570 0.404 0.000 2.321 81 I HA 0.215 4.385 4.170 0.000 0.000 0.291 81 I C -0.394 175.912 176.117 0.315 0.000 0.998 81 I CA -0.401 61.108 61.300 0.349 0.000 1.227 81 I CB 1.128 39.339 38.000 0.352 0.000 1.368 81 I HN 0.559 nan 8.210 nan 0.000 0.466 82 N N 5.081 123.907 118.700 0.210 0.000 2.446 82 N HA 0.253 4.993 4.740 0.000 0.000 0.265 82 N C -0.725 174.855 175.510 0.117 0.000 0.975 82 N CA -0.437 52.700 53.050 0.144 0.000 0.928 82 N CB 1.929 40.475 38.487 0.099 0.000 1.160 82 N HN 0.464 nan 8.380 nan 0.000 0.495 83 T N 3.066 117.710 114.554 0.150 0.000 2.737 83 T HA 0.248 4.598 4.350 0.000 0.000 0.296 83 T C 0.958 175.727 174.700 0.115 0.000 0.922 83 T CA -0.314 61.878 62.100 0.153 0.000 1.079 83 T CB 0.443 69.437 68.868 0.209 0.000 0.892 83 T HN 0.149 nan 8.240 nan 0.000 0.514 84 L N 2.710 124.005 121.223 0.121 0.000 2.395 84 L HA 0.602 4.942 4.340 0.000 0.000 0.269 84 L C 0.823 177.851 176.870 0.263 0.000 1.133 84 L CA -0.720 54.228 54.840 0.180 0.000 0.812 84 L CB 0.550 42.704 42.059 0.160 0.000 1.125 84 L HN 0.665 nan 8.230 nan 0.000 0.452 85 A N 1.589 124.670 122.820 0.435 0.000 2.352 85 A HA 0.636 4.956 4.320 0.000 0.000 0.299 85 A C 1.176 178.765 177.584 0.008 0.000 1.160 85 A CA 0.125 52.255 52.037 0.155 0.000 0.933 85 A CB 0.417 19.459 19.000 0.070 0.000 1.387 85 A HN 0.841 nan 8.150 nan 0.000 0.487 86 G N 0.058 108.830 108.800 -0.047 0.000 2.606 86 G HA2 -0.193 3.767 3.960 0.000 0.000 0.221 86 G HA3 -0.193 3.767 3.960 0.000 0.000 0.221 86 G C -0.818 173.991 174.900 -0.152 0.000 1.152 86 G CA 1.753 46.810 45.100 -0.071 0.000 0.765 86 G HN 0.599 nan 8.290 nan 0.000 0.595 87 P HA 0.112 nan 4.420 nan 0.000 0.249 87 P C 0.407 177.531 177.300 -0.295 0.000 1.241 87 P CA 0.543 63.452 63.100 -0.319 0.000 0.781 87 P CB 0.125 31.604 31.700 -0.369 0.000 1.088 88 H N -1.028 118.008 119.070 -0.056 0.000 2.520 88 H HA 0.175 4.731 4.556 0.000 0.000 0.284 88 H C 1.696 176.955 175.328 -0.116 0.000 1.037 88 H CA 0.063 56.072 56.048 -0.065 0.000 1.168 88 H CB 0.088 29.827 29.762 -0.039 0.000 1.497 88 H HN 0.309 nan 8.280 nan 0.000 0.547 89 Q N 1.178 120.913 119.800 -0.108 0.000 2.050 89 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 89 Q C 2.269 178.095 176.000 -0.290 0.000 0.980 89 Q CA 1.558 57.140 55.803 -0.367 0.000 0.840 89 Q CB 0.229 28.735 28.738 -0.386 0.000 0.898 89 Q HN 0.451 nan 8.270 nan 0.000 0.424 90 Q N -0.042 119.678 119.800 -0.133 0.000 2.096 90 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 90 Q C 2.141 178.133 176.000 -0.014 0.000 0.982 90 Q CA 1.481 57.244 55.803 -0.067 0.000 0.850 90 Q CB -0.140 28.579 28.738 -0.033 0.000 0.901 90 Q HN 0.451 nan 8.270 nan 0.000 0.422 91 L N 0.799 122.046 121.223 0.040 0.000 2.046 91 L HA -0.087 4.253 4.340 0.000 0.000 0.208 91 L C 2.331 179.307 176.870 0.176 0.000 1.077 91 L CA 2.136 57.056 54.840 0.133 0.000 0.747 91 L CB -0.859 41.292 42.059 0.153 0.000 0.896 91 L HN 0.270 nan 8.230 nan 0.000 0.432 92 A N -0.921 121.950 122.820 0.086 0.000 1.908 92 A HA -0.249 4.071 4.320 0.000 0.000 0.218 92 A C 2.062 179.722 177.584 0.127 0.000 1.181 92 A CA 1.966 54.073 52.037 0.116 0.000 0.627 92 A CB -0.886 18.165 19.000 0.084 0.000 0.818 92 A HN 0.500 nan 8.150 nan 0.000 0.445 93 D N -0.106 120.318 120.400 0.039 0.000 2.104 93 D HA -0.084 4.556 4.640 0.000 0.000 0.194 93 D C 2.288 178.607 176.300 0.031 0.000 0.994 93 D CA 1.595 55.635 54.000 0.066 0.000 0.830 93 D CB -0.422 40.393 40.800 0.024 0.000 0.959 93 D HN 0.399 nan 8.370 nan 0.000 0.452 94 A N 0.007 122.822 122.820 -0.008 0.000 1.883 94 A HA -0.178 4.142 4.320 0.000 0.000 0.217 94 A C 1.929 179.398 177.584 -0.192 0.000 1.186 94 A CA 1.116 53.078 52.037 -0.125 0.000 0.624 94 A CB -0.994 17.886 19.000 -0.200 0.000 0.822 94 A HN 0.221 nan 8.150 nan 0.000 0.444 95 F N 0.715 120.643 119.950 -0.036 0.000 2.811 95 F HA 0.010 4.537 4.527 0.000 0.000 0.301 95 F C 2.414 178.186 175.800 -0.047 0.000 1.151 95 F CA 0.940 58.906 58.000 -0.057 0.000 1.412 95 F CB 0.097 39.054 39.000 -0.071 0.000 1.113 95 F HN 0.329 nan 8.300 nan 0.000 0.579 96 S N -1.303 114.451 115.700 0.091 0.000 2.548 96 S HA 0.293 4.763 4.470 0.000 0.000 0.215 96 S C 1.898 176.493 174.600 -0.008 0.000 0.976 96 S CA 0.460 58.676 58.200 0.026 0.000 0.908 96 S CB -0.023 63.195 63.200 0.029 0.000 0.781 96 S HN 0.470 nan 8.310 nan 0.000 0.519 97 G N 1.846 110.639 108.800 -0.012 0.000 2.179 97 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 97 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 97 G C 0.860 175.765 174.900 0.008 0.000 0.977 97 G CA 0.326 45.421 45.100 -0.008 0.000 0.641 97 G HN 0.542 nan 8.290 nan 0.000 0.533 98 R N 0.027 120.535 120.500 0.013 0.000 2.299 98 R HA 0.302 4.642 4.340 0.000 0.000 0.197 98 R C 1.950 178.261 176.300 0.020 0.000 0.971 98 R CA 1.215 57.331 56.100 0.027 0.000 1.030 98 R CB -0.055 30.273 30.300 0.046 0.000 0.932 98 R HN 0.795 nan 8.270 nan 0.000 0.477 99 I N -4.277 116.294 120.570 0.001 0.000 3.658 99 I HA 0.441 4.611 4.170 0.000 0.000 0.328 99 I C 0.460 176.565 176.117 -0.020 0.000 1.567 99 I CA -0.409 60.887 61.300 -0.006 0.000 1.078 99 I CB 0.776 38.770 38.000 -0.009 0.000 1.267 99 I HN 0.105 nan 8.210 nan 0.000 0.495 100 G N 2.468 111.257 108.800 -0.018 0.000 2.528 100 G HA2 -0.215 3.745 3.960 0.000 0.000 0.262 100 G HA3 -0.215 3.745 3.960 0.000 0.000 0.262 100 G C -0.117 174.755 174.900 -0.047 0.000 1.200 100 G CA -0.208 44.879 45.100 -0.021 0.000 0.951 100 G HN 0.816 nan 8.290 nan 0.000 0.566 101 L N -1.477 119.720 121.223 -0.042 0.000 0.591 101 L HA -0.116 4.224 4.340 0.000 0.000 0.356 101 L C 1.172 178.008 176.870 -0.057 0.000 1.004 101 L CA 0.388 55.193 54.840 -0.058 0.000 1.223 101 L CB -1.404 40.596 42.059 -0.097 0.000 0.054 101 L HN 1.983 nan 8.230 nan 0.000 0.096 102 T N -1.078 113.455 114.554 -0.036 0.000 2.766 102 T HA 0.198 4.548 4.350 0.000 0.000 0.295 102 T C 0.890 175.573 174.700 -0.028 0.000 1.024 102 T CA -0.242 61.848 62.100 -0.017 0.000 1.018 102 T CB 1.261 70.131 68.868 0.004 0.000 1.002 102 T HN 0.610 nan 8.240 nan 0.000 0.532 103 Q N 0.614 120.427 119.800 0.023 0.000 2.061 103 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 103 Q C 1.959 178.081 176.000 0.202 0.000 0.984 103 Q CA 2.010 57.874 55.803 0.103 0.000 0.846 103 Q CB -0.598 28.251 28.738 0.186 0.000 0.902 103 Q HN 0.739 nan 8.270 nan 0.000 0.421 104 D N 0.663 121.145 120.400 0.137 0.000 2.123 104 D HA -0.153 4.487 4.640 0.000 0.000 0.196 104 D C 1.799 178.175 176.300 0.126 0.000 0.992 104 D CA 1.076 55.157 54.000 0.134 0.000 0.833 104 D CB -0.099 40.733 40.800 0.054 0.000 0.954 104 D HN 0.397 nan 8.370 nan 0.000 0.455 105 E N 0.117 120.345 120.200 0.048 0.000 2.150 105 E HA -0.103 4.247 4.350 0.000 0.000 0.193 105 E C 2.224 178.805 176.600 -0.032 0.000 0.985 105 E CA 0.558 56.967 56.400 0.015 0.000 0.814 105 E CB 0.101 29.792 29.700 -0.015 0.000 0.752 105 E HN 0.229 nan 8.360 nan 0.000 0.466 106 R N -0.111 120.293 120.500 -0.161 0.000 2.066 106 R HA -0.089 4.251 4.340 0.000 0.000 0.232 106 R C 2.080 178.256 176.300 -0.206 0.000 1.131 106 R CA 1.208 57.016 56.100 -0.486 0.000 0.955 106 R CB -0.329 29.246 30.300 -1.209 0.000 0.851 106 R HN 0.134 nan 8.270 nan 0.000 0.432 107 F N 1.492 121.506 119.950 0.107 0.000 2.269 107 F HA -0.144 4.383 4.527 0.000 0.000 0.301 107 F C 2.018 178.066 175.800 0.414 0.000 1.082 107 F CA 1.301 59.520 58.000 0.364 0.000 1.360 107 F CB -0.137 38.881 39.000 0.030 0.000 1.041 107 F HN 0.069 nan 8.300 nan 0.000 0.512 108 E N 0.043 120.460 120.200 0.362 0.000 2.338 108 E HA -0.145 4.205 4.350 0.000 0.000 0.197 108 E C 1.910 178.645 176.600 0.225 0.000 1.007 108 E CA 0.475 57.031 56.400 0.260 0.000 0.849 108 E CB -0.230 29.558 29.700 0.148 0.000 0.774 108 E HN 0.449 nan 8.360 nan 0.000 0.506 109 L N -0.060 121.298 121.223 0.226 0.000 2.552 109 L HA 0.107 4.447 4.340 0.000 0.000 0.227 109 L C 0.770 177.730 176.870 0.150 0.000 1.146 109 L CA -0.187 54.745 54.840 0.153 0.000 0.858 109 L CB 0.007 42.129 42.059 0.106 0.000 0.969 109 L HN 0.014 nan 8.230 nan 0.000 0.451 110 A N -0.635 122.314 122.820 0.215 0.000 2.583 110 A HA 0.832 5.152 4.320 0.000 0.000 0.289 110 A C -1.238 176.294 177.584 -0.087 0.000 1.151 110 A CA -0.252 51.767 52.037 -0.030 0.000 0.695 110 A CB 1.001 19.821 19.000 -0.300 0.000 1.290 110 A HN -0.039 nan 8.150 nan 0.000 0.419 111 A N -0.565 122.081 122.820 -0.290 0.000 2.312 111 A HA 0.745 5.065 4.320 0.000 0.000 0.326 111 A C -1.152 176.167 177.584 -0.442 0.000 1.172 111 A CA -0.252 51.682 52.037 -0.172 0.000 0.821 111 A CB 0.131 19.085 19.000 -0.077 0.000 1.166 111 A HN 0.870 nan 8.150 nan 0.000 0.493 112 W N -0.139 121.208 121.300 0.079 0.000 2.975 112 W HA 0.603 5.263 4.660 0.000 0.000 0.342 112 W C 0.162 176.708 176.519 0.046 0.000 1.168 112 W CA -0.335 57.055 57.345 0.075 0.000 1.141 112 W CB 1.357 30.887 29.460 0.116 0.000 1.445 112 W HN 0.864 nan 8.180 nan 0.000 0.560 113 E N 0.525 120.895 120.200 0.283 0.000 2.450 113 E HA 0.766 5.116 4.350 0.000 0.000 0.272 113 E C -1.107 175.584 176.600 0.151 0.000 0.967 113 E CA -1.108 55.392 56.400 0.167 0.000 0.818 113 E CB 2.341 32.106 29.700 0.109 0.000 1.401 113 E HN 0.504 nan 8.360 nan 0.000 0.450 114 I N -1.098 119.526 120.570 0.090 0.000 2.648 114 I HA 0.431 4.601 4.170 0.000 0.000 0.304 114 I C -0.401 175.745 176.117 0.049 0.000 1.009 114 I CA -0.998 60.340 61.300 0.064 0.000 1.114 114 I CB 1.511 39.530 38.000 0.032 0.000 1.293 114 I HN 0.576 nan 8.210 nan 0.000 0.449 115 L N 3.114 124.360 121.223 0.038 0.000 3.211 115 L HA 0.493 4.833 4.340 0.000 0.000 0.175 115 L C 2.024 178.900 176.870 0.009 0.000 1.378 115 L CA 0.814 55.667 54.840 0.021 0.000 0.987 115 L CB -0.529 41.538 42.059 0.014 0.000 1.457 115 L HN 0.852 nan 8.230 nan 0.000 0.628 116 A N -0.861 121.961 122.820 0.003 0.000 2.013 116 A HA 0.030 4.351 4.320 0.000 0.000 0.204 116 A C 1.960 179.540 177.584 -0.008 0.000 1.262 116 A CA 1.011 53.045 52.037 -0.004 0.000 0.800 116 A CB -0.375 18.620 19.000 -0.009 0.000 0.909 116 A HN 0.496 nan 8.150 nan 0.000 0.472 117 T N -5.278 109.270 114.554 -0.009 0.000 3.015 117 T HA 0.421 4.771 4.350 0.000 0.000 0.250 117 T C 1.495 176.186 174.700 -0.015 0.000 1.057 117 T CA 1.261 63.352 62.100 -0.015 0.000 1.066 117 T CB 0.510 69.364 68.868 -0.024 0.000 0.959 117 T HN 1.644 nan 8.240 nan 0.000 0.488 118 G N 1.502 110.296 108.800 -0.010 0.000 2.213 118 G HA2 -0.038 3.922 3.960 0.000 0.000 0.236 118 G HA3 -0.038 3.922 3.960 0.000 0.000 0.236 118 G C 0.400 175.281 174.900 -0.033 0.000 0.991 118 G CA -0.129 44.958 45.100 -0.023 0.000 0.629 118 G HN 1.215 nan 8.290 nan 0.000 0.517 119 A N 1.580 124.393 122.820 -0.012 0.000 2.520 119 A HA 0.574 4.894 4.320 0.000 0.000 0.245 119 A C -1.608 175.993 177.584 0.028 0.000 1.072 119 A CA -0.189 51.849 52.037 0.000 0.000 0.761 119 A CB -0.013 19.026 19.000 0.064 0.000 1.004 119 A HN 0.211 nan 8.150 nan 0.000 0.499 120 P HA 0.239 nan 4.420 nan 0.000 0.267 120 P C -0.748 176.752 177.300 0.332 0.000 1.205 120 P CA 0.084 63.227 63.100 0.072 0.000 0.765 120 P CB 0.750 32.286 31.700 -0.274 0.000 0.828 121 V N 5.281 125.444 119.914 0.416 0.000 2.417 121 V HA 0.206 4.326 4.120 0.000 0.000 0.291 121 V C 0.189 176.502 176.094 0.366 0.000 1.024 121 V CA -0.868 61.644 62.300 0.353 0.000 0.861 121 V CB 1.619 33.549 31.823 0.177 0.000 0.985 121 V HN 0.384 nan 8.190 nan 0.000 0.436 122 L N 6.775 128.095 121.223 0.161 0.000 2.360 122 L HA 0.355 4.695 4.340 0.000 0.000 0.276 122 L C 0.384 177.124 176.870 -0.217 0.000 1.121 122 L CA 0.147 54.780 54.840 -0.344 0.000 0.845 122 L CB 0.271 42.019 42.059 -0.519 0.000 1.143 122 L HN 0.437 nan 8.230 nan 0.000 0.452 123 K N 4.715 124.943 120.400 -0.288 0.000 2.412 123 K HA 0.361 4.681 4.320 0.000 0.000 0.281 123 K C 1.035 177.528 176.600 -0.177 0.000 1.027 123 K CA 0.617 56.789 56.287 -0.191 0.000 0.989 123 K CB 0.310 32.707 32.500 -0.172 0.000 0.935 123 K HN 0.923 nan 8.250 nan 0.000 0.475 124 G N 1.180 109.869 108.800 -0.186 0.000 2.157 124 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 124 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 124 G C 0.371 175.348 174.900 0.128 0.000 0.979 124 G CA 0.197 45.251 45.100 -0.078 0.000 0.650 124 G HN 0.858 nan 8.290 nan 0.000 0.529 125 A N -0.331 122.543 122.820 0.089 0.000 2.466 125 A HA 0.688 5.008 4.320 0.000 0.000 0.238 125 A C 1.613 179.307 177.584 0.183 0.000 1.074 125 A CA 0.569 52.674 52.037 0.113 0.000 0.774 125 A CB 0.291 19.306 19.000 0.025 0.000 1.015 125 A HN 0.787 nan 8.150 nan 0.000 0.498 126 L N 0.530 121.840 121.223 0.146 0.000 2.083 126 L HA 0.063 4.404 4.340 0.000 0.000 0.209 126 L C 1.208 178.105 176.870 0.046 0.000 1.083 126 L CA 1.632 56.541 54.840 0.115 0.000 0.752 126 L CB -0.220 41.907 42.059 0.114 0.000 0.899 126 L HN 0.881 nan 8.230 nan 0.000 0.433 127 A N -1.548 121.278 122.820 0.010 0.000 2.604 127 A HA 0.783 5.103 4.320 0.000 0.000 0.295 127 A C -1.595 175.854 177.584 -0.224 0.000 1.067 127 A CA 0.017 51.946 52.037 -0.181 0.000 0.683 127 A CB 1.287 20.195 19.000 -0.154 0.000 1.281 127 A HN 0.003 nan 8.150 nan 0.000 0.407 128 A N 0.416 122.945 122.820 -0.486 0.000 2.455 128 A HA 0.816 5.136 4.320 0.000 0.000 0.300 128 A C -1.617 175.638 177.584 -0.547 0.000 1.040 128 A CA -0.386 51.472 52.037 -0.300 0.000 0.697 128 A CB 0.732 19.684 19.000 -0.080 0.000 1.265 128 A HN 1.069 nan 8.150 nan 0.000 0.407 129 F N 1.542 121.525 119.950 0.055 0.000 2.434 129 F HA 0.365 4.892 4.527 0.000 0.000 0.355 129 F C -0.102 175.704 175.800 0.010 0.000 1.115 129 F CA -0.532 57.487 58.000 0.032 0.000 1.010 129 F CB 1.898 40.926 39.000 0.048 0.000 1.234 129 F HN 0.538 nan 8.300 nan 0.000 0.439 130 D N 3.062 123.516 120.400 0.090 0.000 2.280 130 D HA 0.474 5.114 4.640 0.000 0.000 0.243 130 D C -1.118 175.134 176.300 -0.080 0.000 1.129 130 D CA 0.065 54.071 54.000 0.010 0.000 0.848 130 D CB 0.953 41.757 40.800 0.006 0.000 1.107 130 D HN 0.470 nan 8.370 nan 0.000 0.471 131 C N 3.583 122.729 119.300 -0.257 0.000 2.634 131 C HA 0.636 5.096 4.460 0.000 0.000 0.313 131 C C -0.218 174.543 174.990 -0.381 0.000 1.198 131 C CA -1.054 57.711 59.018 -0.422 0.000 1.605 131 C CB 1.359 28.539 27.740 -0.934 0.000 2.196 131 C HN 0.630 nan 8.230 nan 0.000 0.486 132 R N 1.288 121.657 120.500 -0.218 0.000 2.346 132 R HA 0.698 5.038 4.340 0.000 0.000 0.311 132 R C -1.166 175.096 176.300 -0.062 0.000 0.983 132 R CA -0.441 55.591 56.100 -0.113 0.000 0.880 132 R CB 0.432 30.706 30.300 -0.044 0.000 1.100 132 R HN 0.430 nan 8.270 nan 0.000 0.453 133 V N 4.529 124.462 119.914 0.032 0.000 2.485 133 V HA -0.033 4.087 4.120 0.000 0.000 0.287 133 V C 1.328 177.496 176.094 0.124 0.000 1.022 133 V CA 0.107 62.504 62.300 0.161 0.000 1.067 133 V CB 1.063 33.025 31.823 0.232 0.000 0.967 133 V HN 0.858 nan 8.190 nan 0.000 0.479 134 V N 1.545 121.550 119.914 0.153 0.000 3.635 134 V HA 0.435 4.555 4.120 0.000 0.000 0.266 134 V C 0.592 176.751 176.094 0.109 0.000 1.316 134 V CA 0.633 62.997 62.300 0.106 0.000 1.060 134 V CB 0.738 32.610 31.823 0.081 0.000 0.820 134 V HN 0.712 nan 8.190 nan 0.000 0.447 135 S N -0.388 115.423 115.700 0.186 0.000 2.543 135 S HA 0.740 5.210 4.470 0.000 0.000 0.271 135 S C -1.373 173.391 174.600 0.274 0.000 1.148 135 S CA -0.316 57.990 58.200 0.176 0.000 0.914 135 S CB 2.093 65.335 63.200 0.070 0.000 1.096 135 S HN 0.349 nan 8.310 nan 0.000 0.471 136 V N 4.647 124.681 119.914 0.201 0.000 2.531 136 V HA 0.580 4.700 4.120 0.000 0.000 0.301 136 V C -0.493 175.734 176.094 0.221 0.000 1.034 136 V CA -0.611 61.812 62.300 0.204 0.000 0.865 136 V CB 1.598 33.479 31.823 0.096 0.000 0.995 136 V HN 0.900 nan 8.190 nan 0.000 0.424 137 Q N 1.939 121.921 119.800 0.304 0.000 2.387 137 Q HA 0.482 4.822 4.340 0.000 0.000 0.273 137 Q C -1.318 174.848 176.000 0.277 0.000 1.089 137 Q CA -0.836 55.129 55.803 0.269 0.000 0.824 137 Q CB 2.852 31.834 28.738 0.407 0.000 1.367 137 Q HN 0.717 nan 8.270 nan 0.000 0.443 138 D N 1.134 121.562 120.400 0.047 0.000 2.329 138 D HA 0.219 4.859 4.640 0.000 0.000 0.232 138 D C -1.323 174.799 176.300 -0.298 0.000 1.088 138 D CA -0.355 53.606 54.000 -0.065 0.000 0.835 138 D CB 0.501 41.270 40.800 -0.052 0.000 1.078 138 D HN 0.493 nan 8.370 nan 0.000 0.495 139 H N 2.486 121.540 119.070 -0.026 0.000 2.791 139 H HA 0.299 4.855 4.556 0.000 0.000 0.272 139 H C 0.872 176.185 175.328 -0.025 0.000 1.188 139 H CA -0.346 55.693 56.048 -0.016 0.000 1.436 139 H CB 0.945 30.704 29.762 -0.005 0.000 1.467 139 H HN 0.359 nan 8.280 nan 0.000 0.500 140 S N 0.645 116.359 115.700 0.024 0.000 4.155 140 S HA -0.353 4.117 4.470 0.000 0.000 0.542 140 S C 2.033 176.637 174.600 0.007 0.000 1.863 140 S CA 2.277 60.484 58.200 0.011 0.000 4.239 140 S CB -1.324 61.892 63.200 0.026 0.000 0.331 140 S HN 0.826 nan 8.310 nan 0.000 0.461 141 T N -0.097 114.505 114.554 0.080 0.000 3.113 141 T HA 0.285 4.635 4.350 0.000 0.000 0.256 141 T C 0.268 174.974 174.700 0.011 0.000 1.131 141 T CA 1.209 63.353 62.100 0.073 0.000 1.074 141 T CB -0.287 68.670 68.868 0.149 0.000 0.944 141 T HN 0.611 nan 8.240 nan 0.000 0.516 142 H N 0.074 119.095 119.070 -0.082 0.000 2.747 142 H HA 0.536 5.092 4.556 0.000 0.000 0.371 142 H C -0.540 174.704 175.328 -0.140 0.000 1.161 142 H CA -0.936 55.065 56.048 -0.079 0.000 1.167 142 H CB 0.973 30.712 29.762 -0.037 0.000 1.732 142 H HN 0.166 nan 8.280 nan 0.000 0.544 143 H N 0.830 119.968 119.070 0.114 0.000 2.487 143 H HA 0.342 4.898 4.556 0.000 0.000 0.333 143 H C -0.510 174.866 175.328 0.079 0.000 1.114 143 H CA -0.381 55.727 56.048 0.100 0.000 1.310 143 H CB 1.447 31.238 29.762 0.049 0.000 1.462 143 H HN 0.189 nan 8.280 nan 0.000 0.516 144 V N 5.245 125.305 119.914 0.243 0.000 2.357 144 V HA 0.148 4.268 4.120 0.000 0.000 0.284 144 V C -0.296 175.832 176.094 0.057 0.000 1.018 144 V CA -0.667 61.666 62.300 0.056 0.000 0.841 144 V CB 1.343 33.181 31.823 0.025 0.000 0.991 144 V HN 0.372 nan 8.190 nan 0.000 0.437 145 L N 5.603 126.765 121.223 -0.102 0.000 2.307 145 L HA 0.590 4.930 4.340 0.000 0.000 0.284 145 L C -0.533 176.301 176.870 -0.061 0.000 1.023 145 L CA 0.121 54.968 54.840 0.011 0.000 0.810 145 L CB 1.268 43.304 42.059 -0.039 0.000 1.231 145 L HN 0.408 nan 8.230 nan 0.000 0.423 146 F N 1.225 121.268 119.950 0.155 0.000 2.415 146 F HA 0.694 5.222 4.527 0.000 0.000 0.348 146 F C 0.897 176.841 175.800 0.239 0.000 1.119 146 F CA -0.459 57.643 58.000 0.169 0.000 1.069 146 F CB 1.793 40.854 39.000 0.102 0.000 1.124 146 F HN 0.477 nan 8.300 nan 0.000 0.472 147 G N 2.520 111.560 108.800 0.400 0.000 2.566 147 G HA2 0.500 4.460 3.960 0.000 0.000 0.311 147 G HA3 0.500 4.460 3.960 0.000 0.000 0.311 147 G C -1.436 173.505 174.900 0.068 0.000 1.322 147 G CA -0.632 44.561 45.100 0.155 0.000 0.969 147 G HN 0.556 nan 8.290 nan 0.000 0.490 148 E N 0.643 120.850 120.200 0.012 0.000 2.227 148 E HA 0.315 4.665 4.350 0.000 0.000 0.282 148 E C -0.306 176.277 176.600 -0.028 0.000 1.015 148 E CA -0.521 55.887 56.400 0.013 0.000 0.823 148 E CB 2.319 32.031 29.700 0.020 0.000 1.081 148 E HN 0.203 nan 8.360 nan 0.000 0.396 149 V N 4.407 124.328 119.914 0.011 0.000 2.427 149 V HA -0.007 4.113 4.120 0.000 0.000 0.268 149 V C 1.052 177.158 176.094 0.020 0.000 1.046 149 V CA 0.025 62.343 62.300 0.030 0.000 0.970 149 V CB 0.724 32.618 31.823 0.119 0.000 1.001 149 V HN 0.653 nan 8.190 nan 0.000 0.476 150 V N 1.809 121.721 119.914 -0.003 0.000 3.556 150 V HA 0.655 4.775 4.120 0.000 0.000 0.287 150 V C 0.707 176.799 176.094 -0.003 0.000 1.422 150 V CA 0.612 62.909 62.300 -0.005 0.000 1.038 150 V CB 0.277 32.089 31.823 -0.018 0.000 0.850 150 V HN 0.800 nan 8.190 nan 0.000 0.437 151 G N 0.322 109.121 108.800 -0.001 0.000 2.667 151 G HA2 0.692 4.652 3.960 0.000 0.000 0.298 151 G HA3 0.692 4.652 3.960 0.000 0.000 0.298 151 G C -2.245 172.640 174.900 -0.026 0.000 1.377 151 G CA -0.678 44.415 45.100 -0.011 0.000 0.964 151 G HN 0.173 nan 8.290 nan 0.000 0.493 152 L N 1.181 122.366 121.223 -0.063 0.000 2.482 152 L HA 0.827 5.167 4.340 0.000 0.000 0.263 152 L C -0.129 176.635 176.870 -0.177 0.000 0.957 152 L CA -0.564 54.190 54.840 -0.144 0.000 0.836 152 L CB 2.309 44.305 42.059 -0.104 0.000 1.324 152 L HN 0.935 nan 8.230 nan 0.000 0.406 153 S N 1.691 117.224 115.700 -0.278 0.000 2.564 153 S HA 0.936 5.406 4.470 0.000 0.000 0.274 153 S C -1.035 173.309 174.600 -0.426 0.000 1.124 153 S CA -0.614 57.401 58.200 -0.309 0.000 0.869 153 S CB 1.919 64.990 63.200 -0.214 0.000 1.105 153 S HN 0.764 nan 8.310 nan 0.000 0.472 154 S N 0.883 116.262 115.700 -0.535 0.000 2.546 154 S HA 0.626 5.096 4.470 0.000 0.000 0.272 154 S C -1.993 172.249 174.600 -0.597 0.000 1.140 154 S CA -0.612 57.330 58.200 -0.431 0.000 0.920 154 S CB 0.935 63.992 63.200 -0.238 0.000 1.083 154 S HN 0.816 nan 8.310 nan 0.000 0.476 155 H N 1.652 120.702 119.070 -0.034 0.000 2.806 155 H HA 0.508 5.064 4.556 0.000 0.000 0.367 155 H C -0.206 175.119 175.328 -0.005 0.000 1.136 155 H CA -0.576 55.462 56.048 -0.018 0.000 1.178 155 H CB 1.868 31.621 29.762 -0.015 0.000 1.718 155 H HN 0.719 nan 8.280 nan 0.000 0.540 156 A N 3.054 125.946 122.820 0.120 0.000 3.077 156 A HA 0.093 4.413 4.320 0.000 0.000 0.255 156 A C 0.347 177.964 177.584 0.055 0.000 1.728 156 A CA -0.415 51.661 52.037 0.065 0.000 1.383 156 A CB -0.633 18.393 19.000 0.044 0.000 1.097 156 A HN 0.423 nan 8.150 nan 0.000 0.634 157 E N 0.270 120.508 120.200 0.063 0.000 2.373 157 E HA 0.096 4.446 4.350 0.000 0.000 0.263 157 E C 0.377 176.993 176.600 0.027 0.000 1.073 157 E CA -0.223 56.199 56.400 0.037 0.000 0.894 157 E CB 0.741 30.466 29.700 0.042 0.000 1.008 157 E HN 0.624 nan 8.360 nan 0.000 0.420 158 E N 0.731 120.938 120.200 0.010 0.000 2.158 158 E HA -0.063 4.287 4.350 0.000 0.000 0.191 158 E C -0.212 176.398 176.600 0.017 0.000 0.982 158 E CA 0.826 57.233 56.400 0.010 0.000 0.823 158 E CB 0.363 30.063 29.700 -0.000 0.000 0.766 158 E HN 0.411 nan 8.360 nan 0.000 0.468 159 E N -0.586 119.624 120.200 0.018 0.000 2.317 159 E HA 0.542 4.892 4.350 0.000 0.000 0.270 159 E C -1.450 175.181 176.600 0.051 0.000 0.885 159 E CA -0.695 55.723 56.400 0.031 0.000 0.760 159 E CB 2.185 31.899 29.700 0.023 0.000 1.227 159 E HN 0.029 nan 8.360 nan 0.000 0.434 160 A N 2.086 124.947 122.820 0.069 0.000 2.306 160 A HA 0.489 4.809 4.320 0.000 0.000 0.314 160 A C -0.919 176.737 177.584 0.120 0.000 1.164 160 A CA -0.549 51.546 52.037 0.096 0.000 0.822 160 A CB 0.511 19.566 19.000 0.092 0.000 1.130 160 A HN 0.469 nan 8.150 nan 0.000 0.496 161 L N 3.169 124.484 121.223 0.153 0.000 2.281 161 L HA 0.568 4.908 4.340 0.000 0.000 0.285 161 L C -0.637 176.377 176.870 0.239 0.000 1.074 161 L CA 0.330 55.295 54.840 0.208 0.000 0.817 161 L CB 0.113 42.308 42.059 0.227 0.000 1.168 161 L HN 0.550 nan 8.230 nan 0.000 0.434 162 I N 4.930 125.663 120.570 0.273 0.000 2.545 162 I HA 0.250 4.421 4.170 0.000 0.000 0.292 162 I C -1.373 174.934 176.117 0.317 0.000 1.040 162 I CA -0.869 60.574 61.300 0.238 0.000 1.068 162 I CB 1.850 39.927 38.000 0.129 0.000 1.251 162 I HN 0.455 nan 8.210 nan 0.000 0.424 163 Y N 6.548 126.904 120.300 0.093 0.000 2.328 163 Y HA 0.712 5.262 4.550 0.000 0.000 0.337 163 Y C -1.044 174.876 175.900 0.033 0.000 1.008 163 Y CA -0.576 57.523 58.100 -0.002 0.000 1.129 163 Y CB 1.373 39.747 38.460 -0.144 0.000 1.185 163 Y HN 0.467 nan 8.280 nan 0.000 0.476 164 L N 5.518 126.587 121.223 -0.256 0.000 2.592 164 L HA 0.340 4.680 4.340 0.000 0.000 0.258 164 L C -0.631 176.154 176.870 -0.142 0.000 0.926 164 L CA -0.550 54.185 54.840 -0.174 0.000 0.885 164 L CB 1.848 43.725 42.059 -0.304 0.000 1.380 164 L HN 0.753 nan 8.230 nan 0.000 0.415 165 N N 3.595 122.240 118.700 -0.092 0.000 2.740 165 N HA -0.227 4.513 4.740 0.000 0.000 0.248 165 N C -0.107 175.319 175.510 -0.141 0.000 1.062 165 N CA 1.443 54.472 53.050 -0.035 0.000 0.704 165 N CB -0.644 37.846 38.487 0.005 0.000 0.968 165 N HN 0.783 nan 8.380 nan 0.000 0.547 166 R N -2.886 117.433 120.500 -0.301 0.000 3.758 166 R HA -0.278 4.062 4.340 0.000 0.000 0.299 166 R C -0.191 175.840 176.300 -0.447 0.000 1.182 166 R CA 1.701 57.617 56.100 -0.306 0.000 0.809 166 R CB -1.900 28.381 30.300 -0.030 0.000 1.249 166 R HN 0.833 nan 8.270 nan 0.000 0.497 167 R N -1.588 118.440 120.500 -0.786 0.000 2.764 167 R HA 0.447 4.787 4.340 0.000 0.000 0.270 167 R C -1.218 174.695 176.300 -0.644 0.000 1.014 167 R CA -1.068 54.705 56.100 -0.545 0.000 0.904 167 R CB 0.775 30.895 30.300 -0.301 0.000 1.236 167 R HN -0.067 nan 8.270 nan 0.000 0.466 168 Y N 0.257 120.445 120.300 -0.187 0.000 2.301 168 Y HA 0.343 4.893 4.550 0.000 0.000 0.325 168 Y C 0.004 175.738 175.900 -0.276 0.000 1.203 168 Y CA 0.273 58.359 58.100 -0.023 0.000 1.255 168 Y CB 1.119 39.637 38.460 0.095 0.000 1.232 168 Y HN 0.543 nan 8.280 nan 0.000 0.501 169 H N -0.004 119.172 119.070 0.176 0.000 2.821 169 H HA 0.485 5.041 4.556 0.000 0.000 0.373 169 H C -1.124 174.267 175.328 0.104 0.000 1.165 169 H CA -1.351 54.752 56.048 0.092 0.000 1.154 169 H CB 1.569 31.349 29.762 0.031 0.000 1.765 169 H HN 0.406 nan 8.280 nan 0.000 0.549 170 K N 1.792 122.301 120.400 0.183 0.000 2.307 170 K HA 0.402 4.722 4.320 0.000 0.000 0.263 170 K C -1.286 175.373 176.600 0.097 0.000 0.973 170 K CA -0.861 55.496 56.287 0.118 0.000 0.846 170 K CB 2.080 34.619 32.500 0.066 0.000 1.100 170 K HN 0.187 nan 8.250 nan 0.000 0.438 171 L N 2.901 124.173 121.223 0.083 0.000 2.325 171 L HA 0.251 4.591 4.340 0.000 0.000 0.281 171 L C -0.438 176.457 176.870 0.042 0.000 1.004 171 L CA -0.182 54.691 54.840 0.054 0.000 0.823 171 L CB 1.288 43.374 42.059 0.044 0.000 1.236 171 L HN 0.525 nan 8.230 nan 0.000 0.415 172 E N 3.800 124.018 120.200 0.030 0.000 2.415 172 E HA 0.110 4.460 4.350 0.000 0.000 0.263 172 E C -0.334 176.280 176.600 0.023 0.000 0.995 172 E CA -0.256 56.157 56.400 0.023 0.000 0.915 172 E CB 0.763 30.473 29.700 0.016 0.000 0.951 172 E HN 0.446 nan 8.360 nan 0.000 0.449 173 L N 0.000 121.238 121.223 0.025 0.000 2.949 173 L HA 0.000 4.340 4.340 0.000 0.000 0.249 173 L CA 0.000 54.855 54.840 0.026 0.000 0.813 173 L CB 0.000 42.077 42.059 0.031 0.000 0.961 173 L HN 0.000 nan 8.230 nan 0.000 0.502