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 2d6k_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALFSAQSPYI NPIIPFTGPI QGGLQEGLQV TLQGTTKSFA QRFVVNFQNS DATA SEQUENCE XXGNDIAFHF NPRFEEGGYV VCNTKQNGQW GPEERKMQMP FQKGMPFELC DATA SEQUENCE FLVQRSEFKV MVNKKFFVQY QHRVPYHLVD TIAVSGCLKL SFITFQTQN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.420 177.584 -0.274 0.000 1.274 2 A CA 0.000 51.939 52.037 -0.164 0.000 0.836 2 A CB 0.000 18.884 19.000 -0.193 0.000 0.831 3 L N 1.509 122.540 121.223 -0.320 0.000 2.331 3 L HA 0.825 5.171 4.340 0.011 0.000 0.275 3 L C -0.827 175.781 176.870 -0.437 0.000 1.022 3 L CA -0.513 54.180 54.840 -0.245 0.000 0.812 3 L CB 1.490 43.504 42.059 -0.076 0.000 1.257 3 L HN 0.676 nan 8.230 nan 0.000 0.435 4 F N -0.455 119.512 119.950 0.028 0.000 2.546 4 F HA 0.446 4.980 4.527 0.012 0.000 0.320 4 F C 0.306 176.130 175.800 0.039 0.000 1.076 4 F CA -0.799 57.215 58.000 0.025 0.000 0.928 4 F CB 2.151 41.164 39.000 0.021 0.000 1.189 4 F HN 0.381 nan 8.300 nan 0.000 0.465 5 S N 0.883 116.714 115.700 0.219 0.000 2.537 5 S HA 0.588 5.065 4.470 0.011 0.000 0.275 5 S C 0.419 175.111 174.600 0.153 0.000 1.272 5 S CA -0.263 58.031 58.200 0.157 0.000 1.050 5 S CB 1.508 64.768 63.200 0.099 0.000 0.961 5 S HN 0.839 nan 8.310 nan 0.000 0.496 6 A N 2.001 124.925 122.820 0.173 0.000 2.275 6 A HA 0.381 4.708 4.320 0.011 0.000 0.212 6 A C 0.649 178.269 177.584 0.060 0.000 1.201 6 A CA 0.145 52.259 52.037 0.128 0.000 0.843 6 A CB -0.410 18.689 19.000 0.164 0.000 0.873 6 A HN 1.010 nan 8.150 nan 0.000 0.492 7 Q N -0.461 119.378 119.800 0.066 0.000 2.964 7 Q HA 0.156 4.503 4.340 0.011 0.000 0.215 7 Q C -0.891 175.132 176.000 0.038 0.000 1.019 7 Q CA 0.132 55.931 55.803 -0.007 0.000 0.990 7 Q CB -0.051 28.589 28.738 -0.164 0.000 2.131 7 Q HN 0.538 nan 8.270 nan 0.000 0.522 8 S N 3.807 119.487 115.700 -0.033 0.000 2.560 8 S HA 0.480 4.956 4.470 0.011 0.000 0.284 8 S C -1.873 172.686 174.600 -0.068 0.000 1.327 8 S CA -0.414 57.761 58.200 -0.041 0.000 1.055 8 S CB 0.494 63.658 63.200 -0.060 0.000 0.868 8 S HN 0.507 nan 8.310 nan 0.000 0.506 9 P HA 0.219 nan 4.420 nan 0.000 0.274 9 P C -1.133 176.079 177.300 -0.145 0.000 1.256 9 P CA -0.459 62.628 63.100 -0.022 0.000 0.795 9 P CB 0.209 31.883 31.700 -0.043 0.000 1.038 10 Y N -0.107 120.283 120.300 0.150 0.000 2.326 10 Y HA 0.431 4.987 4.550 0.010 0.000 0.337 10 Y C 0.800 176.701 175.900 0.003 0.000 1.023 10 Y CA -0.414 57.718 58.100 0.053 0.000 1.143 10 Y CB 0.877 39.283 38.460 -0.089 0.000 1.183 10 Y HN 0.085 nan 8.280 nan 0.000 0.485 11 I N 3.616 124.276 120.570 0.150 0.000 2.441 11 I HA 0.204 4.380 4.170 0.011 0.000 0.295 11 I C -0.308 175.842 176.117 0.055 0.000 0.994 11 I CA -0.844 60.517 61.300 0.100 0.000 1.144 11 I CB 1.248 39.291 38.000 0.071 0.000 1.314 11 I HN 0.697 nan 8.210 nan 0.000 0.445 12 N N 3.865 122.581 118.700 0.025 0.000 2.698 12 N HA -0.137 4.609 4.740 0.011 0.000 0.258 12 N C -2.293 173.196 175.510 -0.036 0.000 0.978 12 N CA 0.264 53.304 53.050 -0.017 0.000 0.777 12 N CB -1.322 37.166 38.487 0.001 0.000 0.907 12 N HN 0.406 nan 8.380 nan 0.000 0.543 13 P HA 0.181 nan 4.420 nan 0.000 0.275 13 P C 0.558 177.842 177.300 -0.027 0.000 1.227 13 P CA -0.414 62.609 63.100 -0.127 0.000 0.781 13 P CB 0.828 32.138 31.700 -0.650 0.000 0.906 14 I N 3.908 124.533 120.570 0.091 0.000 2.581 14 I HA 0.033 4.210 4.170 0.011 0.000 0.285 14 I C 0.990 177.176 176.117 0.115 0.000 1.129 14 I CA -0.356 60.993 61.300 0.082 0.000 1.397 14 I CB -0.720 37.329 38.000 0.081 0.000 1.399 14 I HN 0.203 nan 8.210 nan 0.000 0.537 15 I N 8.996 129.599 120.570 0.056 0.000 2.556 15 I HA 0.145 4.322 4.170 0.011 0.000 0.284 15 I C -1.474 174.670 176.117 0.045 0.000 1.114 15 I CA -2.378 58.956 61.300 0.056 0.000 1.418 15 I CB -0.461 37.543 38.000 0.007 0.000 1.394 15 I HN 0.361 nan 8.210 nan 0.000 0.552 16 P HA 0.168 nan 4.420 nan 0.000 0.271 16 P C -0.818 176.528 177.300 0.075 0.000 1.233 16 P CA -0.044 63.086 63.100 0.050 0.000 0.764 16 P CB 0.432 32.142 31.700 0.017 0.000 0.825 17 F N 2.727 122.635 119.950 -0.070 0.000 2.425 17 F HA 0.566 5.099 4.527 0.011 0.000 0.331 17 F C -0.455 175.276 175.800 -0.115 0.000 1.085 17 F CA -0.010 57.931 58.000 -0.100 0.000 1.028 17 F CB 1.932 40.857 39.000 -0.124 0.000 1.177 17 F HN 0.195 nan 8.300 nan 0.000 0.487 18 T N 3.503 117.319 114.554 -1.231 0.000 3.109 18 T HA 0.668 5.024 4.350 0.011 0.000 0.311 18 T C -0.735 173.259 174.700 -1.176 0.000 1.011 18 T CA -0.717 60.846 62.100 -0.894 0.000 1.026 18 T CB 1.261 69.881 68.868 -0.414 0.000 1.047 18 T HN 0.996 nan 8.240 nan 0.000 0.448 19 G N 3.454 111.792 108.800 -0.771 0.000 2.733 19 G HA2 0.733 4.700 3.960 0.011 0.000 0.297 19 G HA3 0.733 4.700 3.960 0.011 0.000 0.297 19 G C -3.280 171.611 174.900 -0.015 0.000 1.422 19 G CA -1.419 43.424 45.100 -0.429 0.000 0.942 19 G HN 0.407 nan 8.290 nan 0.000 0.510 20 P HA 0.274 nan 4.420 nan 0.000 0.269 20 P C -0.402 176.976 177.300 0.131 0.000 1.215 20 P CA -0.049 63.115 63.100 0.105 0.000 0.780 20 P CB 1.338 33.090 31.700 0.086 0.000 0.898 21 I N 1.853 122.453 120.570 0.049 0.000 2.359 21 I HA 0.197 4.374 4.170 0.011 0.000 0.284 21 I C 0.971 177.036 176.117 -0.086 0.000 1.018 21 I CA -0.705 60.530 61.300 -0.109 0.000 1.173 21 I CB 0.900 38.940 38.000 0.067 0.000 1.326 21 I HN 0.309 nan 8.210 nan 0.000 0.462 22 Q N 4.311 124.017 119.800 -0.158 0.000 2.269 22 Q HA 0.071 4.417 4.340 0.011 0.000 0.300 22 Q C 1.330 177.309 176.000 -0.036 0.000 1.070 22 Q CA 1.493 57.249 55.803 -0.078 0.000 0.957 22 Q CB 0.457 29.136 28.738 -0.099 0.000 1.131 22 Q HN 0.979 nan 8.270 nan 0.000 0.377 23 G N 2.474 111.277 108.800 0.004 0.000 2.189 23 G HA2 -0.274 3.693 3.960 0.011 0.000 0.267 23 G HA3 -0.274 3.693 3.960 0.011 0.000 0.267 23 G C 0.499 175.435 174.900 0.059 0.000 0.975 23 G CA 0.113 45.231 45.100 0.030 0.000 0.644 23 G HN 1.569 nan 8.290 nan 0.000 0.537 24 G N -1.279 107.560 108.800 0.065 0.000 2.795 24 G HA2 0.063 4.030 3.960 0.011 0.000 0.664 24 G HA3 0.063 4.030 3.960 0.011 0.000 0.664 24 G C 0.044 175.020 174.900 0.125 0.000 1.381 24 G CA -0.329 44.839 45.100 0.114 0.000 0.853 24 G HN 1.265 nan 8.290 nan 0.000 0.545 25 L N 0.941 122.269 121.223 0.174 0.000 2.529 25 L HA 0.335 4.681 4.340 0.011 0.000 0.287 25 L C 1.170 178.060 176.870 0.033 0.000 1.241 25 L CA 0.921 55.830 54.840 0.114 0.000 0.857 25 L CB 0.335 42.474 42.059 0.134 0.000 1.113 25 L HN 0.924 nan 8.230 nan 0.000 0.504 26 Q N 1.220 120.923 119.800 -0.162 0.000 2.435 26 Q HA 0.358 4.705 4.340 0.011 0.000 0.282 26 Q C -1.162 174.589 176.000 -0.415 0.000 1.020 26 Q CA -0.983 54.705 55.803 -0.192 0.000 0.820 26 Q CB 1.868 30.600 28.738 -0.009 0.000 1.436 26 Q HN 0.523 nan 8.270 nan 0.000 0.395 27 E N 0.002 119.983 120.200 -0.366 0.000 2.465 27 E HA 0.224 4.581 4.350 0.011 0.000 0.260 27 E C 0.666 177.178 176.600 -0.146 0.000 0.980 27 E CA 1.701 57.917 56.400 -0.307 0.000 0.927 27 E CB -0.092 29.565 29.700 -0.072 0.000 0.934 27 E HN 0.895 nan 8.360 nan 0.000 0.459 28 G N 3.368 112.093 108.800 -0.126 0.000 2.199 28 G HA2 -0.299 3.667 3.960 0.011 0.000 0.254 28 G HA3 -0.299 3.667 3.960 0.011 0.000 0.254 28 G C 0.016 174.916 174.900 -0.001 0.000 0.982 28 G CA 0.174 45.253 45.100 -0.036 0.000 0.632 28 G HN 0.537 nan 8.290 nan 0.000 0.529 29 L N 1.204 122.414 121.223 -0.022 0.000 2.455 29 L HA 0.576 4.923 4.340 0.011 0.000 0.272 29 L C 0.464 177.395 176.870 0.102 0.000 1.174 29 L CA 0.394 55.272 54.840 0.063 0.000 0.869 29 L CB 1.054 43.160 42.059 0.078 0.000 1.130 29 L HN 0.353 nan 8.230 nan 0.000 0.474 30 Q N 3.531 123.418 119.800 0.145 0.000 2.333 30 Q HA 0.533 4.879 4.340 0.011 0.000 0.265 30 Q C -1.609 174.502 176.000 0.186 0.000 0.989 30 Q CA -0.722 55.174 55.803 0.155 0.000 0.842 30 Q CB 1.570 30.374 28.738 0.110 0.000 1.262 30 Q HN 0.565 nan 8.270 nan 0.000 0.451 31 V N 3.724 123.783 119.914 0.242 0.000 2.347 31 V HA 0.414 4.541 4.120 0.011 0.000 0.280 31 V C -0.347 175.871 176.094 0.206 0.000 1.021 31 V CA -0.491 61.929 62.300 0.201 0.000 0.847 31 V CB 1.556 33.627 31.823 0.413 0.000 0.990 31 V HN 0.787 nan 8.190 nan 0.000 0.444 32 T N 6.571 121.169 114.554 0.072 0.000 2.779 32 T HA 0.714 5.071 4.350 0.011 0.000 0.280 32 T C -0.587 174.161 174.700 0.080 0.000 0.987 32 T CA -0.385 61.778 62.100 0.105 0.000 0.966 32 T CB 1.337 70.287 68.868 0.136 0.000 0.933 32 T HN 0.251 nan 8.240 nan 0.000 0.442 33 L N 3.402 124.660 121.223 0.058 0.000 2.305 33 L HA 0.573 4.920 4.340 0.011 0.000 0.284 33 L C -0.090 176.650 176.870 -0.217 0.000 1.013 33 L CA -0.522 54.296 54.840 -0.036 0.000 0.819 33 L CB 1.791 43.930 42.059 0.134 0.000 1.227 33 L HN 0.550 nan 8.230 nan 0.000 0.417 34 Q N 2.019 121.407 119.800 -0.686 0.000 2.322 34 Q HA 0.820 5.167 4.340 0.011 0.000 0.265 34 Q C -0.442 175.006 176.000 -0.921 0.000 0.985 34 Q CA -0.209 55.026 55.803 -0.947 0.000 0.849 34 Q CB 1.925 29.681 28.738 -1.637 0.000 1.274 34 Q HN 0.770 nan 8.270 nan 0.000 0.449 35 G N 1.145 109.233 108.800 -1.187 0.000 2.489 35 G HA2 0.537 4.504 3.960 0.011 0.000 0.305 35 G HA3 0.537 4.504 3.960 0.011 0.000 0.305 35 G C -1.448 172.785 174.900 -1.111 0.000 1.311 35 G CA -0.624 43.866 45.100 -1.016 0.000 0.813 35 G HN 0.476 nan 8.290 nan 0.000 0.480 36 T N 0.832 115.085 114.554 -0.502 0.000 2.881 36 T HA 0.581 4.938 4.350 0.011 0.000 0.290 36 T C -0.254 174.486 174.700 0.066 0.000 1.000 36 T CA -0.322 61.676 62.100 -0.170 0.000 0.978 36 T CB 1.578 70.363 68.868 -0.139 0.000 0.997 36 T HN 0.539 nan 8.240 nan 0.000 0.443 37 T N 4.332 119.030 114.554 0.239 0.000 2.834 37 T HA 0.190 4.547 4.350 0.011 0.000 0.298 37 T C 0.686 175.397 174.700 0.019 0.000 0.966 37 T CA -0.319 61.867 62.100 0.144 0.000 1.141 37 T CB 0.309 69.333 68.868 0.259 0.000 0.905 37 T HN 0.367 nan 8.240 nan 0.000 0.535 38 K N 2.021 122.413 120.400 -0.013 0.000 2.336 38 K HA 0.087 4.414 4.320 0.011 0.000 0.262 38 K C 1.406 177.929 176.600 -0.128 0.000 0.992 38 K CA -0.302 55.958 56.287 -0.045 0.000 0.927 38 K CB 0.349 32.848 32.500 -0.001 0.000 0.956 38 K HN 0.500 nan 8.250 nan 0.000 0.495 39 S N 0.943 116.537 115.700 -0.178 0.000 2.419 39 S HA -0.091 4.386 4.470 0.011 0.000 0.233 39 S C 0.603 174.780 174.600 -0.705 0.000 1.016 39 S CA 1.203 59.135 58.200 -0.446 0.000 0.974 39 S CB -0.076 62.800 63.200 -0.539 0.000 0.786 39 S HN 0.437 nan 8.310 nan 0.000 0.492 40 F N 0.981 120.856 119.950 -0.124 0.000 2.814 40 F HA 0.510 5.044 4.527 0.012 0.000 0.326 40 F C 0.736 176.455 175.800 -0.136 0.000 1.159 40 F CA -1.277 56.646 58.000 -0.128 0.000 1.234 40 F CB -0.342 38.613 39.000 -0.075 0.000 1.016 40 F HN -0.015 nan 8.300 nan 0.000 0.510 41 A N 0.307 123.075 122.820 -0.086 0.000 2.565 41 A HA 0.115 4.441 4.320 0.011 0.000 0.237 41 A C 1.078 178.668 177.584 0.009 0.000 1.053 41 A CA 0.429 52.443 52.037 -0.039 0.000 0.755 41 A CB 0.427 19.400 19.000 -0.044 0.000 0.980 41 A HN 0.622 nan 8.150 nan 0.000 0.506 42 Q N 0.392 120.276 119.800 0.141 0.000 2.471 42 Q HA 0.200 4.547 4.340 0.011 0.000 0.241 42 Q C 0.159 176.257 176.000 0.162 0.000 0.886 42 Q CA 0.655 56.562 55.803 0.172 0.000 0.953 42 Q CB 0.540 29.326 28.738 0.079 0.000 1.108 42 Q HN 0.791 nan 8.270 nan 0.000 0.575 43 R N -0.545 120.015 120.500 0.100 0.000 2.663 43 R HA 0.429 4.776 4.340 0.011 0.000 0.267 43 R C -1.584 174.730 176.300 0.024 0.000 1.038 43 R CA -0.590 55.465 56.100 -0.075 0.000 0.886 43 R CB 1.617 31.839 30.300 -0.129 0.000 1.249 43 R HN -0.012 nan 8.270 nan 0.000 0.463 44 F N -1.536 118.289 119.950 -0.210 0.000 2.692 44 F HA 0.873 5.407 4.527 0.010 0.000 0.320 44 F C -1.511 174.129 175.800 -0.268 0.000 1.123 44 F CA -1.181 56.696 58.000 -0.206 0.000 0.961 44 F CB 1.228 40.110 39.000 -0.198 0.000 1.383 44 F HN 0.123 nan 8.300 nan 0.000 0.483 45 V N 1.687 121.695 119.914 0.158 0.000 2.733 45 V HA 0.603 4.729 4.120 0.011 0.000 0.306 45 V C -1.238 174.882 176.094 0.043 0.000 1.084 45 V CA -0.769 61.505 62.300 -0.044 0.000 0.905 45 V CB 1.816 33.620 31.823 -0.031 0.000 1.010 45 V HN 0.800 nan 8.190 nan 0.000 0.424 46 V N 4.387 124.279 119.914 -0.036 0.000 2.409 46 V HA 0.573 4.699 4.120 0.011 0.000 0.291 46 V C -0.495 175.387 176.094 -0.354 0.000 1.020 46 V CA -0.687 61.516 62.300 -0.162 0.000 0.848 46 V CB 1.894 33.661 31.823 -0.093 0.000 0.990 46 V HN 0.852 nan 8.190 nan 0.000 0.430 47 N N 3.501 121.982 118.700 -0.365 0.000 2.342 47 N HA 0.580 5.327 4.740 0.011 0.000 0.293 47 N C -1.195 174.016 175.510 -0.498 0.000 1.026 47 N CA -0.345 52.549 53.050 -0.261 0.000 0.857 47 N CB 1.999 40.476 38.487 -0.016 0.000 1.256 47 N HN 0.458 nan 8.380 nan 0.000 0.484 48 F N 1.825 121.708 119.950 -0.112 0.000 2.332 48 F HA 0.312 4.845 4.527 0.011 0.000 0.368 48 F C 0.947 176.809 175.800 0.104 0.000 1.110 48 F CA -0.621 57.386 58.000 0.012 0.000 1.087 48 F CB 0.907 39.927 39.000 0.033 0.000 1.235 48 F HN 0.287 nan 8.300 nan 0.000 0.470 49 Q N 0.804 120.720 119.800 0.194 0.000 2.873 49 Q HA 0.491 4.837 4.340 0.011 0.000 0.297 49 Q C -0.385 175.695 176.000 0.133 0.000 1.064 49 Q CA -1.005 54.883 55.803 0.142 0.000 0.816 49 Q CB 1.795 30.571 28.738 0.065 0.000 1.481 49 Q HN 0.495 nan 8.270 nan 0.000 0.488 50 N N -0.204 118.551 118.700 0.090 0.000 2.255 50 N HA -0.010 4.736 4.740 0.011 0.000 0.192 50 N C 0.090 175.630 175.510 0.050 0.000 1.049 50 N CA 1.087 54.183 53.050 0.078 0.000 0.886 50 N CB 0.501 39.025 38.487 0.062 0.000 1.064 50 N HN 0.643 nan 8.380 nan 0.000 0.457 55 N N 0.089 118.744 118.700 -0.074 0.000 2.207 55 N HA -0.010 4.736 4.740 0.011 0.000 0.182 55 N C -0.645 174.782 175.510 -0.137 0.000 1.020 55 N CA 0.728 53.715 53.050 -0.105 0.000 0.858 55 N CB 0.253 38.698 38.487 -0.069 0.000 0.991 55 N HN 0.096 nan 8.380 nan 0.000 0.427 56 D N 0.776 121.125 120.400 -0.084 0.000 2.440 56 D HA 0.322 4.969 4.640 0.011 0.000 0.239 56 D C -0.772 175.519 176.300 -0.014 0.000 1.084 56 D CA -0.149 53.814 54.000 -0.062 0.000 0.843 56 D CB 1.636 42.428 40.800 -0.014 0.000 1.097 56 D HN 0.127 nan 8.370 nan 0.000 0.531 57 I N 2.094 122.644 120.570 -0.034 0.000 2.390 57 I HA 0.224 4.401 4.170 0.011 0.000 0.283 57 I C 1.406 177.642 176.117 0.198 0.000 1.016 57 I CA -0.559 60.791 61.300 0.083 0.000 1.151 57 I CB 1.861 39.907 38.000 0.077 0.000 1.293 57 I HN 0.338 nan 8.210 nan 0.000 0.458 58 A N 6.681 129.670 122.820 0.282 0.000 1.933 58 A HA -0.097 4.230 4.320 0.011 0.000 0.218 58 A C 0.566 178.487 177.584 0.562 0.000 1.175 58 A CA 1.672 53.948 52.037 0.398 0.000 0.628 58 A CB 0.088 19.350 19.000 0.437 0.000 0.814 58 A HN 0.554 nan 8.150 nan 0.000 0.444 59 F N -0.802 119.312 119.950 0.274 0.000 2.630 59 F HA 0.519 5.051 4.527 0.010 0.000 0.325 59 F C -1.282 174.610 175.800 0.153 0.000 1.184 59 F CA -1.904 56.161 58.000 0.107 0.000 1.011 59 F CB 0.849 39.650 39.000 -0.331 0.000 1.268 59 F HN 0.225 nan 8.300 nan 0.000 0.480 60 H N 6.394 125.543 119.070 0.132 0.000 2.589 60 H HA 0.541 5.104 4.556 0.011 0.000 0.335 60 H C -2.097 173.121 175.328 -0.183 0.000 1.019 60 H CA -0.675 55.359 56.048 -0.024 0.000 1.213 60 H CB 1.175 31.101 29.762 0.273 0.000 1.472 60 H HN 0.485 nan 8.280 nan 0.000 0.508 61 F N 5.464 124.952 119.950 -0.770 0.000 2.403 61 F HA 0.370 4.902 4.527 0.008 0.000 0.355 61 F C -1.135 174.309 175.800 -0.594 0.000 1.119 61 F CA -0.730 56.925 58.000 -0.575 0.000 1.007 61 F CB 0.940 39.660 39.000 -0.466 0.000 1.194 61 F HN 0.675 nan 8.300 nan 0.000 0.443 62 N N 7.435 125.518 118.700 -1.028 0.000 2.690 62 N HA 0.446 5.193 4.740 0.011 0.000 0.255 62 N C -3.174 171.751 175.510 -0.975 0.000 1.195 62 N CA -1.997 50.501 53.050 -0.920 0.000 0.790 62 N CB 1.503 39.505 38.487 -0.808 0.000 1.216 62 N HN 0.100 nan 8.380 nan 0.000 0.528 63 P HA 0.247 nan 4.420 nan 0.000 0.271 63 P C -0.977 175.710 177.300 -1.022 0.000 1.216 63 P CA 0.027 62.424 63.100 -1.172 0.000 0.771 63 P CB 0.654 31.458 31.700 -1.493 0.000 0.864 64 R N 2.532 122.452 120.500 -0.967 0.000 2.476 64 R HA 0.378 4.725 4.340 0.011 0.000 0.305 64 R C -0.608 175.297 176.300 -0.658 0.000 0.965 64 R CA -0.489 55.159 56.100 -0.753 0.000 0.867 64 R CB 0.872 30.675 30.300 -0.828 0.000 1.176 64 R HN 0.383 nan 8.270 nan 0.000 0.447 65 F N 2.218 122.017 119.950 -0.252 0.000 2.705 65 F HA 0.183 4.717 4.527 0.011 0.000 0.355 65 F C 0.278 176.035 175.800 -0.072 0.000 1.172 65 F CA 0.078 58.000 58.000 -0.130 0.000 1.332 65 F CB 0.046 39.001 39.000 -0.075 0.000 1.621 65 F HN 0.322 nan 8.300 nan 0.000 0.605 66 E N -0.576 119.638 120.200 0.024 0.000 2.312 66 E HA 0.346 4.702 4.350 0.011 0.000 0.267 66 E C -0.075 176.634 176.600 0.181 0.000 0.894 66 E CA -0.958 55.499 56.400 0.095 0.000 0.773 66 E CB 1.312 31.056 29.700 0.073 0.000 1.241 66 E HN 0.255 nan 8.360 nan 0.000 0.432 67 E N 0.357 120.646 120.200 0.148 0.000 2.586 67 E HA -0.316 4.041 4.350 0.011 0.000 0.259 67 E C 0.544 177.215 176.600 0.119 0.000 1.107 67 E CA 0.473 56.948 56.400 0.124 0.000 0.754 67 E CB -1.434 28.333 29.700 0.112 0.000 1.335 67 E HN 1.009 nan 8.360 nan 0.000 0.411 68 G N -1.401 107.468 108.800 0.115 0.000 2.195 68 G HA2 -0.058 3.909 3.960 0.011 0.000 0.224 68 G HA3 -0.058 3.909 3.960 0.011 0.000 0.224 68 G C 0.550 175.516 174.900 0.109 0.000 0.990 68 G CA 0.220 45.379 45.100 0.097 0.000 0.639 68 G HN 1.463 nan 8.290 nan 0.000 0.514 69 G N -0.947 107.930 108.800 0.128 0.000 3.421 69 G HA2 0.522 4.489 3.960 0.011 0.000 0.686 69 G HA3 0.522 4.489 3.960 0.011 0.000 0.686 69 G C -0.440 174.505 174.900 0.076 0.000 1.056 69 G CA 0.259 45.367 45.100 0.013 0.000 0.891 69 G HN 2.248 nan 8.290 nan 0.000 0.514 70 Y N -1.188 118.998 120.300 -0.191 0.000 2.689 70 Y HA 0.799 5.354 4.550 0.009 0.000 0.333 70 Y C -0.834 174.929 175.900 -0.228 0.000 1.208 70 Y CA -1.602 56.412 58.100 -0.143 0.000 1.055 70 Y CB 1.089 39.494 38.460 -0.092 0.000 1.304 70 Y HN 0.848 nan 8.280 nan 0.000 0.455 71 V N 2.083 121.956 119.914 -0.068 0.000 2.588 71 V HA 0.556 4.683 4.120 0.011 0.000 0.304 71 V C -0.863 175.156 176.094 -0.124 0.000 1.042 71 V CA -0.947 61.186 62.300 -0.279 0.000 0.877 71 V CB 1.634 33.363 31.823 -0.157 0.000 0.996 71 V HN 0.721 nan 8.190 nan 0.000 0.425 72 V N 3.383 123.128 119.914 -0.282 0.000 2.370 72 V HA 0.345 4.471 4.120 0.011 0.000 0.279 72 V C -0.042 175.981 176.094 -0.119 0.000 1.029 72 V CA -0.281 61.947 62.300 -0.120 0.000 0.870 72 V CB 1.282 33.028 31.823 -0.129 0.000 0.984 72 V HN 1.022 nan 8.190 nan 0.000 0.451 73 C N 5.280 124.600 119.300 0.033 0.000 2.355 73 C HA 0.771 5.238 4.460 0.011 0.000 0.332 73 C C 0.306 175.348 174.990 0.085 0.000 1.255 73 C CA -0.526 58.509 59.018 0.029 0.000 1.792 73 C CB 0.842 28.573 27.740 -0.016 0.000 2.300 73 C HN 0.939 nan 8.230 nan 0.000 0.515 74 N N -0.052 118.718 118.700 0.116 0.000 3.046 74 N HA 0.556 5.302 4.740 0.011 0.000 0.243 74 N C -1.491 174.367 175.510 0.580 0.000 1.452 74 N CA -0.191 53.096 53.050 0.394 0.000 0.882 74 N CB 2.180 40.849 38.487 0.304 0.000 1.425 74 N HN 0.639 nan 8.380 nan 0.000 0.517 75 T N 0.776 115.713 114.554 0.638 0.000 2.893 75 T HA 0.498 4.855 4.350 0.011 0.000 0.291 75 T C -0.960 173.902 174.700 0.269 0.000 1.028 75 T CA -0.612 61.781 62.100 0.487 0.000 0.995 75 T CB 1.655 70.782 68.868 0.431 0.000 1.051 75 T HN 0.397 nan 8.240 nan 0.000 0.470 76 K N 2.211 122.563 120.400 -0.080 0.000 2.463 76 K HA 0.448 4.775 4.320 0.011 0.000 0.255 76 K C -1.262 175.194 176.600 -0.241 0.000 0.942 76 K CA -0.552 55.434 56.287 -0.502 0.000 0.814 76 K CB 1.258 33.018 32.500 -1.233 0.000 1.122 76 K HN 0.582 nan 8.250 nan 0.000 0.425 77 Q N 2.777 122.466 119.800 -0.185 0.000 2.321 77 Q HA 0.285 4.631 4.340 0.011 0.000 0.270 77 Q C -0.750 175.180 176.000 -0.116 0.000 1.032 77 Q CA -0.899 54.845 55.803 -0.098 0.000 0.784 77 Q CB 1.702 30.423 28.738 -0.028 0.000 1.264 77 Q HN 0.703 nan 8.270 nan 0.000 0.448 78 N N 1.532 120.175 118.700 -0.095 0.000 2.707 78 N HA -0.277 4.470 4.740 0.011 0.000 0.253 78 N C 0.572 176.012 175.510 -0.116 0.000 0.998 78 N CA 1.231 54.231 53.050 -0.084 0.000 0.751 78 N CB -1.091 37.365 38.487 -0.052 0.000 0.920 78 N HN 1.172 nan 8.380 nan 0.000 0.539 79 G N -1.388 107.301 108.800 -0.184 0.000 2.179 79 G HA2 -0.326 3.640 3.960 0.011 0.000 0.260 79 G HA3 -0.326 3.640 3.960 0.011 0.000 0.260 79 G C -0.186 174.552 174.900 -0.270 0.000 0.977 79 G CA 0.347 45.316 45.100 -0.219 0.000 0.641 79 G HN 0.454 nan 8.290 nan 0.000 0.533 80 Q N -0.468 119.183 119.800 -0.249 0.000 2.314 80 Q HA 0.436 4.783 4.340 0.011 0.000 0.259 80 Q C -0.293 175.573 176.000 -0.223 0.000 0.951 80 Q CA -0.628 55.074 55.803 -0.170 0.000 0.909 80 Q CB 0.820 29.525 28.738 -0.056 0.000 1.236 80 Q HN 0.449 nan 8.270 nan 0.000 0.444 81 W N 1.492 122.795 121.300 0.005 0.000 2.253 81 W HA 0.349 5.016 4.660 0.012 0.000 0.322 81 W C 1.241 177.784 176.519 0.040 0.000 1.342 81 W CA -0.260 57.092 57.345 0.012 0.000 1.218 81 W CB 0.699 30.152 29.460 -0.011 0.000 1.205 81 W HN 0.672 nan 8.180 nan 0.000 0.551 82 G N 3.749 112.750 108.800 0.335 0.000 2.553 82 G HA2 0.389 4.355 3.960 0.011 0.000 0.278 82 G HA3 0.389 4.355 3.960 0.011 0.000 0.278 82 G C -2.356 172.683 174.900 0.232 0.000 1.349 82 G CA -1.187 44.056 45.100 0.240 0.000 1.037 82 G HN 0.259 nan 8.290 nan 0.000 0.508 83 P HA 0.166 nan 4.420 nan 0.000 0.271 83 P C -0.448 176.956 177.300 0.173 0.000 1.216 83 P CA 0.093 63.278 63.100 0.142 0.000 0.771 83 P CB 1.166 32.930 31.700 0.106 0.000 0.864 84 E N 1.922 122.202 120.200 0.132 0.000 2.343 84 E HA 0.150 4.507 4.350 0.011 0.000 0.269 84 E C -0.217 176.467 176.600 0.140 0.000 1.047 84 E CA -0.285 56.195 56.400 0.134 0.000 0.874 84 E CB 0.724 30.461 29.700 0.062 0.000 1.033 84 E HN 0.433 nan 8.360 nan 0.000 0.409 85 E N 2.502 122.813 120.200 0.187 0.000 2.114 85 E HA 0.264 4.620 4.350 0.011 0.000 0.266 85 E C -0.755 175.918 176.600 0.122 0.000 0.896 85 E CA -0.394 56.103 56.400 0.163 0.000 0.750 85 E CB 1.403 31.251 29.700 0.247 0.000 1.121 85 E HN 0.127 nan 8.360 nan 0.000 0.413 86 R N 2.450 122.996 120.500 0.076 0.000 2.295 86 R HA 0.252 4.598 4.340 0.011 0.000 0.324 86 R C -0.403 175.926 176.300 0.049 0.000 0.968 86 R CA -0.883 55.266 56.100 0.080 0.000 0.837 86 R CB 1.090 31.405 30.300 0.025 0.000 1.133 86 R HN 0.120 nan 8.270 nan 0.000 0.450 87 K N 3.598 124.032 120.400 0.058 0.000 2.264 87 K HA 0.178 4.505 4.320 0.011 0.000 0.277 87 K C -0.146 176.514 176.600 0.100 0.000 1.067 87 K CA -0.203 56.084 56.287 0.000 0.000 0.900 87 K CB 0.719 33.096 32.500 -0.206 0.000 1.124 87 K HN 0.390 nan 8.250 nan 0.000 0.469 88 M N 5.280 124.916 119.600 0.059 0.000 3.706 88 M HA 0.114 4.601 4.480 0.011 0.000 0.204 88 M C -0.566 175.794 176.300 0.101 0.000 1.455 88 M CA 0.368 55.713 55.300 0.075 0.000 1.659 88 M CB -1.472 31.123 32.600 -0.007 0.000 1.076 88 M HN 0.695 nan 8.290 nan 0.000 0.577 89 Q N 0.997 120.894 119.800 0.163 0.000 2.527 89 Q HA 0.611 4.957 4.340 0.011 0.000 0.280 89 Q C -1.839 174.232 176.000 0.118 0.000 0.977 89 Q CA -0.902 54.988 55.803 0.145 0.000 0.837 89 Q CB 2.082 30.913 28.738 0.156 0.000 1.454 89 Q HN 0.260 nan 8.270 nan 0.000 0.387 90 M N 3.964 123.561 119.600 -0.005 0.000 2.044 90 M HA 0.441 4.927 4.480 0.011 0.000 0.333 90 M C -2.318 173.863 176.300 -0.199 0.000 1.004 90 M CA -2.100 53.110 55.300 -0.150 0.000 0.954 90 M CB 1.383 33.898 32.600 -0.143 0.000 1.468 90 M HN 0.598 nan 8.290 nan 0.000 0.414 91 P HA 0.143 nan 4.420 nan 0.000 0.251 91 P C -0.552 176.370 177.300 -0.630 0.000 1.223 91 P CA 0.522 63.246 63.100 -0.627 0.000 0.796 91 P CB 0.033 31.034 31.700 -1.165 0.000 1.068 92 F N 0.115 119.950 119.950 -0.192 0.000 2.411 92 F HA 0.511 5.048 4.527 0.017 0.000 0.324 92 F C 0.970 176.891 175.800 0.201 0.000 1.086 92 F CA -0.488 57.520 58.000 0.013 0.000 1.028 92 F CB 0.828 39.851 39.000 0.039 0.000 1.284 92 F HN -0.328 nan 8.300 nan 0.000 0.501 93 Q N 0.769 120.832 119.800 0.439 0.000 2.289 93 Q HA 0.268 4.615 4.340 0.011 0.000 0.270 93 Q C -1.270 174.794 176.000 0.106 0.000 1.038 93 Q CA -1.093 54.855 55.803 0.242 0.000 0.812 93 Q CB 2.755 31.564 28.738 0.119 0.000 1.300 93 Q HN 0.501 nan 8.270 nan 0.000 0.427 94 K N 0.356 120.646 120.400 -0.183 0.000 2.489 94 K HA 0.160 4.486 4.320 0.011 0.000 0.278 94 K C 0.943 177.431 176.600 -0.186 0.000 1.000 94 K CA 0.977 57.059 56.287 -0.343 0.000 1.012 94 K CB 0.243 32.423 32.500 -0.534 0.000 0.903 94 K HN 0.974 nan 8.250 nan 0.000 0.485 95 G N 1.786 110.499 108.800 -0.145 0.000 2.253 95 G HA2 -0.235 3.731 3.960 0.011 0.000 0.251 95 G HA3 -0.235 3.731 3.960 0.011 0.000 0.251 95 G C 0.044 174.911 174.900 -0.054 0.000 0.998 95 G CA -0.123 44.902 45.100 -0.125 0.000 0.621 95 G HN 0.425 nan 8.290 nan 0.000 0.524 96 M N 1.894 121.498 119.600 0.008 0.000 2.363 96 M HA 0.453 4.939 4.480 0.011 0.000 0.343 96 M C -2.160 174.191 176.300 0.086 0.000 1.165 96 M CA -3.062 52.263 55.300 0.041 0.000 1.046 96 M CB 0.795 33.435 32.600 0.067 0.000 1.648 96 M HN -0.004 nan 8.290 nan 0.000 0.452 97 P HA 0.391 nan 4.420 nan 0.000 0.272 97 P C -1.224 176.101 177.300 0.042 0.000 1.230 97 P CA -0.049 62.998 63.100 -0.089 0.000 0.788 97 P CB 0.360 31.972 31.700 -0.148 0.000 0.949 98 F N -2.524 117.430 119.950 0.005 0.000 2.645 98 F HA 0.649 5.182 4.527 0.010 0.000 0.310 98 F C -0.950 174.839 175.800 -0.017 0.000 1.102 98 F CA -1.486 56.544 58.000 0.050 0.000 0.952 98 F CB 1.591 40.769 39.000 0.296 0.000 1.326 98 F HN 0.250 nan 8.300 nan 0.000 0.456 99 E N 2.125 122.447 120.200 0.203 0.000 2.176 99 E HA 0.579 4.935 4.350 0.011 0.000 0.267 99 E C -2.169 174.564 176.600 0.223 0.000 0.893 99 E CA -1.022 55.451 56.400 0.122 0.000 0.761 99 E CB 1.993 31.702 29.700 0.015 0.000 1.133 99 E HN 0.775 nan 8.360 nan 0.000 0.409 100 L N 5.762 127.128 121.223 0.239 0.000 2.343 100 L HA 0.477 4.824 4.340 0.011 0.000 0.278 100 L C -1.720 175.072 176.870 -0.129 0.000 0.996 100 L CA -0.496 54.381 54.840 0.063 0.000 0.831 100 L CB 1.054 43.242 42.059 0.214 0.000 1.232 100 L HN 0.639 nan 8.230 nan 0.000 0.413 101 C N 4.837 123.969 119.300 -0.280 0.000 2.408 101 C HA 0.632 5.099 4.460 0.011 0.000 0.321 101 C C -0.614 174.151 174.990 -0.375 0.000 1.245 101 C CA -0.725 58.174 59.018 -0.199 0.000 1.523 101 C CB 0.702 28.412 27.740 -0.049 0.000 2.178 101 C HN 0.655 nan 8.230 nan 0.000 0.488 102 F N 3.336 123.359 119.950 0.121 0.000 2.402 102 F HA 0.552 5.087 4.527 0.013 0.000 0.355 102 F C -0.049 175.845 175.800 0.156 0.000 1.123 102 F CA -0.709 57.391 58.000 0.166 0.000 1.021 102 F CB 1.073 40.190 39.000 0.194 0.000 1.160 102 F HN 0.306 nan 8.300 nan 0.000 0.451 103 L N 5.258 126.657 121.223 0.293 0.000 2.265 103 L HA 0.576 4.923 4.340 0.011 0.000 0.289 103 L C -0.775 176.156 176.870 0.101 0.000 1.033 103 L CA -0.620 54.322 54.840 0.170 0.000 0.814 103 L CB 1.190 43.319 42.059 0.116 0.000 1.203 103 L HN 0.347 nan 8.230 nan 0.000 0.423 104 V N 6.433 126.327 119.914 -0.032 0.000 2.370 104 V HA 0.267 4.393 4.120 0.011 0.000 0.257 104 V C 0.472 176.413 176.094 -0.256 0.000 1.064 104 V CA -0.268 61.855 62.300 -0.294 0.000 0.975 104 V CB -0.098 31.428 31.823 -0.495 0.000 1.067 104 V HN 0.816 nan 8.190 nan 0.000 0.485 105 Q N 3.181 122.879 119.800 -0.171 0.000 2.207 105 Q HA 0.457 4.804 4.340 0.011 0.000 0.237 105 Q C 1.198 177.221 176.000 0.038 0.000 0.998 105 Q CA -0.908 54.849 55.803 -0.076 0.000 0.951 105 Q CB 1.677 30.395 28.738 -0.033 0.000 1.213 105 Q HN 0.512 nan 8.270 nan 0.000 0.499 106 R N 0.001 120.549 120.500 0.080 0.000 2.083 106 R HA -0.134 4.212 4.340 0.011 0.000 0.237 106 R C 1.286 177.756 176.300 0.283 0.000 1.137 106 R CA 2.181 58.394 56.100 0.188 0.000 0.951 106 R CB 0.067 30.437 30.300 0.117 0.000 0.851 106 R HN 0.505 nan 8.270 nan 0.000 0.434 107 S N -0.672 115.111 115.700 0.139 0.000 2.520 107 S HA 0.058 4.534 4.470 0.011 0.000 0.219 107 S C -0.458 173.985 174.600 -0.262 0.000 1.028 107 S CA -0.269 57.974 58.200 0.072 0.000 0.921 107 S CB 0.687 63.891 63.200 0.006 0.000 0.844 107 S HN 0.419 nan 8.310 nan 0.000 0.495 108 E N 0.203 120.152 120.200 -0.419 0.000 2.430 108 E HA 0.355 4.711 4.350 0.011 0.000 0.279 108 E C -1.599 174.715 176.600 -0.477 0.000 1.003 108 E CA -0.867 55.176 56.400 -0.594 0.000 0.801 108 E CB 0.350 29.928 29.700 -0.204 0.000 1.313 108 E HN 0.068 nan 8.360 nan 0.000 0.459 109 F N 1.189 120.977 119.950 -0.270 0.000 2.427 109 F HA 0.315 4.847 4.527 0.009 0.000 0.352 109 F C 1.050 176.894 175.800 0.073 0.000 1.100 109 F CA -0.261 57.737 58.000 -0.003 0.000 1.191 109 F CB 0.956 39.981 39.000 0.042 0.000 1.128 109 F HN -0.052 nan 8.300 nan 0.000 0.533 110 K N 3.219 123.789 120.400 0.284 0.000 2.159 110 K HA 0.578 4.904 4.320 0.011 0.000 0.266 110 K C -1.009 175.750 176.600 0.265 0.000 0.975 110 K CA -0.686 55.787 56.287 0.310 0.000 0.865 110 K CB 2.353 35.020 32.500 0.278 0.000 1.087 110 K HN 0.316 nan 8.250 nan 0.000 0.446 111 V N 4.894 124.902 119.914 0.156 0.000 2.409 111 V HA 0.399 4.526 4.120 0.011 0.000 0.291 111 V C -0.022 176.006 176.094 -0.110 0.000 1.020 111 V CA -0.814 61.453 62.300 -0.055 0.000 0.848 111 V CB 1.423 33.208 31.823 -0.064 0.000 0.990 111 V HN 0.682 nan 8.190 nan 0.000 0.430 112 M N 4.591 124.116 119.600 -0.126 0.000 2.508 112 M HA 0.772 5.259 4.480 0.011 0.000 0.327 112 M C -1.140 175.073 176.300 -0.145 0.000 1.160 112 M CA -0.926 54.328 55.300 -0.076 0.000 0.980 112 M CB 2.019 34.619 32.600 0.001 0.000 1.693 112 M HN 0.257 nan 8.290 nan 0.000 0.452 113 V N 3.083 122.909 119.914 -0.146 0.000 2.443 113 V HA 0.287 4.414 4.120 0.011 0.000 0.293 113 V C -0.220 175.782 176.094 -0.154 0.000 1.021 113 V CA -0.595 61.554 62.300 -0.251 0.000 0.848 113 V CB 1.379 32.842 31.823 -0.600 0.000 0.998 113 V HN 1.014 nan 8.190 nan 0.000 0.424 114 N N 4.165 122.821 118.700 -0.073 0.000 2.738 114 N HA -0.201 4.545 4.740 0.011 0.000 0.249 114 N C 0.520 176.016 175.510 -0.023 0.000 1.047 114 N CA 1.142 54.170 53.050 -0.037 0.000 0.707 114 N CB -0.941 37.512 38.487 -0.057 0.000 0.937 114 N HN 0.972 nan 8.380 nan 0.000 0.545 115 K N -2.694 117.700 120.400 -0.009 0.000 3.341 115 K HA -0.245 4.081 4.320 0.011 0.000 0.305 115 K C -0.482 176.134 176.600 0.028 0.000 1.270 115 K CA 1.431 57.724 56.287 0.011 0.000 0.897 115 K CB -0.647 31.860 32.500 0.011 0.000 1.264 115 K HN 0.514 nan 8.250 nan 0.000 0.468 116 K N 0.304 120.719 120.400 0.025 0.000 2.427 116 K HA 0.298 4.624 4.320 0.011 0.000 0.252 116 K C -0.517 176.151 176.600 0.113 0.000 0.931 116 K CA -1.010 55.320 56.287 0.072 0.000 0.793 116 K CB 1.242 33.773 32.500 0.053 0.000 1.211 116 K HN -0.005 nan 8.250 nan 0.000 0.426 117 F N 3.008 122.983 119.950 0.042 0.000 2.623 117 F HA -0.091 4.437 4.527 0.002 0.000 0.383 117 F C 0.390 176.270 175.800 0.134 0.000 1.077 117 F CA 0.330 58.368 58.000 0.063 0.000 1.268 117 F CB 0.238 39.258 39.000 0.034 0.000 1.053 117 F HN 0.614 nan 8.300 nan 0.000 0.571 118 F N 6.283 125.705 119.950 -0.880 0.000 2.536 118 F HA 0.382 4.914 4.527 0.007 0.000 0.278 118 F C -0.361 174.926 175.800 -0.855 0.000 0.945 118 F CA 0.950 58.547 58.000 -0.672 0.000 1.244 118 F CB 0.023 38.819 39.000 -0.340 0.000 1.118 118 F HN 0.217 nan 8.300 nan 0.000 0.725 119 V N -0.465 118.751 119.914 -1.162 0.000 3.188 119 V HA 0.521 4.647 4.120 0.011 0.000 0.305 119 V C -1.157 174.818 176.094 -0.198 0.000 1.232 119 V CA -1.040 60.831 62.300 -0.715 0.000 1.043 119 V CB 1.427 33.050 31.823 -0.335 0.000 1.068 119 V HN 0.198 nan 8.190 nan 0.000 0.439 120 Q N 0.443 120.344 119.800 0.169 0.000 2.297 120 Q HA 0.661 5.007 4.340 0.011 0.000 0.268 120 Q C -2.052 174.080 176.000 0.221 0.000 1.045 120 Q CA -0.739 55.224 55.803 0.267 0.000 0.861 120 Q CB 2.870 31.763 28.738 0.260 0.000 1.344 120 Q HN 0.830 nan 8.270 nan 0.000 0.452 121 Y N 1.112 121.395 120.300 -0.029 0.000 2.307 121 Y HA 0.173 4.728 4.550 0.009 0.000 0.323 121 Y C -1.260 174.543 175.900 -0.161 0.000 1.100 121 Y CA -0.585 57.436 58.100 -0.133 0.000 1.140 121 Y CB 1.255 39.467 38.460 -0.414 0.000 1.159 121 Y HN 0.544 nan 8.280 nan 0.000 0.436 122 Q N 4.540 124.078 119.800 -0.437 0.000 2.337 122 Q HA 0.147 4.494 4.340 0.011 0.000 0.270 122 Q C -0.523 175.224 176.000 -0.423 0.000 1.002 122 Q CA -0.177 55.383 55.803 -0.405 0.000 0.888 122 Q CB 0.475 29.060 28.738 -0.255 0.000 1.222 122 Q HN 0.514 nan 8.270 nan 0.000 0.400 123 H N 2.548 121.576 119.070 -0.069 0.000 3.107 123 H HA -0.018 4.545 4.556 0.013 0.000 0.301 123 H C 0.589 175.911 175.328 -0.009 0.000 0.981 123 H CA 0.640 56.709 56.048 0.035 0.000 1.443 123 H CB 0.442 30.245 29.762 0.068 0.000 1.479 123 H HN 0.603 nan 8.280 nan 0.000 0.564 124 R N 2.045 122.638 120.500 0.155 0.000 2.189 124 R HA 0.093 4.440 4.340 0.011 0.000 0.203 124 R C 0.595 176.980 176.300 0.142 0.000 1.012 124 R CA 0.489 56.656 56.100 0.113 0.000 1.015 124 R CB 0.654 31.029 30.300 0.124 0.000 0.938 124 R HN 0.414 nan 8.270 nan 0.000 0.472 125 V N -1.309 118.722 119.914 0.196 0.000 3.001 125 V HA 0.572 4.698 4.120 0.011 0.000 0.314 125 V C -2.789 173.382 176.094 0.127 0.000 1.099 125 V CA -3.135 59.248 62.300 0.139 0.000 0.989 125 V CB 1.977 33.886 31.823 0.142 0.000 1.040 125 V HN -0.143 nan 8.190 nan 0.000 0.434 126 P HA 0.206 nan 4.420 nan 0.000 0.271 126 P C -0.175 177.102 177.300 -0.038 0.000 1.218 126 P CA 0.008 63.068 63.100 -0.067 0.000 0.780 126 P CB 0.067 31.710 31.700 -0.095 0.000 0.901 127 Y N 0.197 120.407 120.300 -0.150 0.000 2.509 127 Y HA -0.089 4.468 4.550 0.011 0.000 0.293 127 Y C 1.678 177.539 175.900 -0.065 0.000 1.133 127 Y CA 1.134 59.128 58.100 -0.177 0.000 1.283 127 Y CB -1.707 36.413 38.460 -0.567 0.000 1.001 127 Y HN 0.355 nan 8.280 nan 0.000 0.555 128 H N 0.725 119.636 119.070 -0.265 0.000 2.423 128 H HA -0.005 4.558 4.556 0.011 0.000 0.297 128 H C 1.662 177.013 175.328 0.038 0.000 1.075 128 H CA 1.707 57.719 56.048 -0.060 0.000 1.342 128 H CB -0.410 29.232 29.762 -0.200 0.000 1.395 128 H HN 0.401 nan 8.280 nan 0.000 0.530 129 L N 0.239 121.559 121.223 0.161 0.000 2.552 129 L HA 0.031 4.377 4.340 0.011 0.000 0.227 129 L C 0.085 177.048 176.870 0.156 0.000 1.146 129 L CA -0.052 54.865 54.840 0.128 0.000 0.858 129 L CB 0.045 42.159 42.059 0.093 0.000 0.969 129 L HN 0.010 nan 8.230 nan 0.000 0.451 130 V N 1.846 121.887 119.914 0.212 0.000 2.432 130 V HA 0.064 4.190 4.120 0.011 0.000 0.271 130 V C 0.216 176.439 176.094 0.216 0.000 1.046 130 V CA -0.076 62.374 62.300 0.249 0.000 0.945 130 V CB 1.190 33.231 31.823 0.364 0.000 0.992 130 V HN 0.357 nan 8.190 nan 0.000 0.471 131 D N 1.589 122.093 120.400 0.172 0.000 2.582 131 D HA 0.139 4.785 4.640 0.011 0.000 0.246 131 D C 0.035 176.410 176.300 0.124 0.000 1.334 131 D CA -0.156 53.925 54.000 0.135 0.000 0.805 131 D CB 0.722 41.577 40.800 0.091 0.000 1.087 131 D HN 0.443 nan 8.370 nan 0.000 0.499 132 T N 0.722 115.367 114.554 0.153 0.000 3.032 132 T HA 0.440 4.797 4.350 0.011 0.000 0.312 132 T C -0.884 173.874 174.700 0.096 0.000 1.078 132 T CA -0.626 61.534 62.100 0.100 0.000 1.028 132 T CB 2.046 70.936 68.868 0.036 0.000 1.091 132 T HN 0.187 nan 8.240 nan 0.000 0.457 133 I N 2.625 123.235 120.570 0.065 0.000 2.377 133 I HA 0.787 4.964 4.170 0.011 0.000 0.293 133 I C -0.650 175.411 176.117 -0.094 0.000 0.987 133 I CA -0.655 60.585 61.300 -0.100 0.000 1.185 133 I CB 0.739 38.730 38.000 -0.016 0.000 1.341 133 I HN 0.806 nan 8.210 nan 0.000 0.455 134 A N 7.024 129.743 122.820 -0.168 0.000 2.371 134 A HA 0.816 5.142 4.320 0.011 0.000 0.311 134 A C -1.524 176.022 177.584 -0.063 0.000 1.068 134 A CA -0.481 51.501 52.037 -0.092 0.000 0.744 134 A CB 1.732 20.680 19.000 -0.087 0.000 1.239 134 A HN 0.485 nan 8.150 nan 0.000 0.435 135 V N 1.710 121.647 119.914 0.038 0.000 2.789 135 V HA 0.851 4.977 4.120 0.011 0.000 0.311 135 V C 0.011 176.134 176.094 0.049 0.000 1.073 135 V CA 0.099 62.420 62.300 0.034 0.000 0.921 135 V CB 1.892 33.743 31.823 0.048 0.000 1.009 135 V HN 1.497 nan 8.190 nan 0.000 0.426 136 S N 1.915 117.640 115.700 0.042 0.000 2.661 136 S HA 0.980 5.457 4.470 0.011 0.000 0.268 136 S C -0.175 174.465 174.600 0.067 0.000 1.162 136 S CA 0.166 58.393 58.200 0.045 0.000 0.817 136 S CB 1.482 64.707 63.200 0.043 0.000 1.141 136 S HN 2.471 nan 8.310 nan 0.000 0.477 137 G N -0.487 108.348 108.800 0.060 0.000 2.548 137 G HA2 -0.127 3.840 3.960 0.011 0.000 0.208 137 G HA3 -0.127 3.840 3.960 0.011 0.000 0.208 137 G C -0.167 174.778 174.900 0.075 0.000 1.308 137 G CA -0.445 44.706 45.100 0.085 0.000 0.924 137 G HN 1.757 nan 8.290 nan 0.000 0.540 138 C N 1.826 121.199 119.300 0.121 0.000 3.025 138 C HA 0.579 5.045 4.460 0.011 0.000 0.547 138 C C 0.886 175.896 174.990 0.034 0.000 1.058 138 C CA 0.601 59.672 59.018 0.089 0.000 1.164 138 C CB -3.005 24.805 27.740 0.117 0.000 1.405 138 C HN 0.844 nan 8.230 nan 0.000 0.610 139 L N -0.468 120.713 121.223 -0.070 0.000 2.600 139 L HA 0.806 5.152 4.340 0.011 0.000 0.257 139 L C -1.312 175.488 176.870 -0.117 0.000 1.048 139 L CA -1.005 53.741 54.840 -0.157 0.000 0.869 139 L CB 1.842 43.622 42.059 -0.464 0.000 1.482 139 L HN 0.236 nan 8.230 nan 0.000 0.408 140 K N 0.962 121.289 120.400 -0.122 0.000 2.385 140 K HA 0.804 5.130 4.320 0.011 0.000 0.248 140 K C -1.533 174.949 176.600 -0.196 0.000 0.955 140 K CA -0.801 55.407 56.287 -0.131 0.000 0.816 140 K CB 2.663 35.102 32.500 -0.102 0.000 1.250 140 K HN 0.576 nan 8.250 nan 0.000 0.434 141 L N 1.793 122.900 121.223 -0.195 0.000 2.341 141 L HA 0.271 4.618 4.340 0.011 0.000 0.278 141 L C 0.518 177.249 176.870 -0.233 0.000 1.005 141 L CA -0.587 54.097 54.840 -0.260 0.000 0.818 141 L CB 2.134 44.049 42.059 -0.239 0.000 1.259 141 L HN 0.866 nan 8.230 nan 0.000 0.418 142 S N 2.764 118.278 115.700 -0.310 0.000 2.377 142 S HA 0.131 4.608 4.470 0.011 0.000 0.223 142 S C -0.068 174.519 174.600 -0.021 0.000 1.030 142 S CA 0.873 58.968 58.200 -0.176 0.000 0.970 142 S CB 0.063 63.143 63.200 -0.199 0.000 0.830 142 S HN 0.574 nan 8.310 nan 0.000 0.473 143 F N -1.395 118.473 119.950 -0.136 0.000 2.770 143 F HA 0.672 5.205 4.527 0.011 0.000 0.313 143 F C -2.044 173.686 175.800 -0.116 0.000 1.154 143 F CA -1.571 56.364 58.000 -0.109 0.000 0.923 143 F CB 0.905 39.856 39.000 -0.080 0.000 1.301 143 F HN -0.219 nan 8.300 nan 0.000 0.449 144 I N 2.040 122.755 120.570 0.241 0.000 2.478 144 I HA 0.505 4.682 4.170 0.011 0.000 0.287 144 I C -0.598 175.528 176.117 0.014 0.000 1.042 144 I CA -0.666 60.688 61.300 0.090 0.000 1.067 144 I CB 2.512 40.513 38.000 0.002 0.000 1.233 144 I HN 0.867 nan 8.210 nan 0.000 0.431 145 T N 1.797 116.311 114.554 -0.066 0.000 2.950 145 T HA 0.736 5.092 4.350 0.011 0.000 0.288 145 T C -0.754 173.662 174.700 -0.472 0.000 1.035 145 T CA -0.630 61.364 62.100 -0.177 0.000 1.028 145 T CB 1.566 70.408 68.868 -0.043 0.000 1.109 145 T HN 0.175 nan 8.240 nan 0.000 0.514 146 F N 0.479 120.501 119.950 0.120 0.000 2.507 146 F HA 0.562 5.096 4.527 0.012 0.000 0.328 146 F C 0.310 176.168 175.800 0.098 0.000 1.136 146 F CA -0.741 57.337 58.000 0.132 0.000 0.930 146 F CB 2.272 41.348 39.000 0.127 0.000 1.166 146 F HN 0.545 nan 8.300 nan 0.000 0.436 147 Q N 1.228 121.170 119.800 0.237 0.000 2.389 147 Q HA 0.598 4.945 4.340 0.011 0.000 0.277 147 Q C -1.047 175.049 176.000 0.160 0.000 1.082 147 Q CA -0.969 54.935 55.803 0.169 0.000 0.810 147 Q CB 3.281 32.076 28.738 0.096 0.000 1.374 147 Q HN 0.583 nan 8.270 nan 0.000 0.422 148 T N 0.650 115.306 114.554 0.170 0.000 2.908 148 T HA 0.212 4.568 4.350 0.011 0.000 0.290 148 T C 0.112 174.930 174.700 0.196 0.000 1.034 148 T CA -0.257 61.939 62.100 0.160 0.000 1.010 148 T CB 1.495 70.456 68.868 0.156 0.000 1.068 148 T HN 0.505 nan 8.240 nan 0.000 0.481 149 Q N 1.288 121.182 119.800 0.157 0.000 2.269 149 Q HA 0.190 4.537 4.340 0.011 0.000 0.201 149 Q C 1.565 177.716 176.000 0.253 0.000 0.946 149 Q CA 0.721 56.635 55.803 0.185 0.000 0.877 149 Q CB -0.448 28.353 28.738 0.106 0.000 0.963 149 Q HN 0.807 nan 8.270 nan 0.000 0.472 150 N N 0.000 118.796 118.700 0.160 0.000 1.763 150 N HA 0.000 4.747 4.740 0.011 0.000 0.220 150 N CA 0.000 53.093 53.050 0.071 0.000 0.885 150 N CB 0.000 38.507 38.487 0.033 0.000 1.341 150 N HN 0.000 nan 8.380 nan 0.000 0.667