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 1gob_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQAITQ WIHNWKKRGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 L N 5.543 126.776 121.223 0.017 0.000 2.360 2 L HA 0.318 4.626 4.340 -0.053 0.000 0.276 2 L C 0.899 177.782 176.870 0.022 0.000 1.121 2 L CA -0.473 54.378 54.840 0.019 0.000 0.845 2 L CB 0.985 43.061 42.059 0.028 0.000 1.143 2 L HN 0.811 nan 8.230 nan 0.000 0.452 3 K N 2.201 122.609 120.400 0.012 0.000 2.365 3 K HA -0.030 4.258 4.320 -0.053 0.000 0.199 3 K C 0.303 176.909 176.600 0.010 0.000 1.045 3 K CA 0.689 56.984 56.287 0.013 0.000 0.962 3 K CB -0.034 32.468 32.500 0.004 0.000 0.759 3 K HN 0.512 nan 8.250 nan 0.000 0.469 4 Q N 0.143 119.942 119.800 -0.001 0.000 2.337 4 Q HA 0.294 4.603 4.340 -0.053 0.000 0.266 4 Q C -1.193 174.792 176.000 -0.026 0.000 1.023 4 Q CA -0.477 55.311 55.803 -0.025 0.000 0.829 4 Q CB 2.208 30.915 28.738 -0.052 0.000 1.306 4 Q HN -0.192 nan 8.270 nan 0.000 0.449 5 V N 3.515 123.395 119.914 -0.057 0.000 2.614 5 V HA 0.162 4.250 4.120 -0.053 0.000 0.291 5 V C -0.251 175.758 176.094 -0.141 0.000 1.049 5 V CA 0.082 62.336 62.300 -0.077 0.000 1.038 5 V CB 1.025 32.749 31.823 -0.166 0.000 0.980 5 V HN 0.759 nan 8.190 nan 0.000 0.481 6 E N 4.947 125.083 120.200 -0.106 0.000 2.199 6 E HA 0.624 4.943 4.350 -0.053 0.000 0.265 6 E C -1.130 175.320 176.600 -0.251 0.000 0.882 6 E CA -0.536 55.737 56.400 -0.213 0.000 0.759 6 E CB 2.592 32.236 29.700 -0.095 0.000 1.148 6 E HN 0.518 nan 8.360 nan 0.000 0.412 7 I N 2.791 123.070 120.570 -0.485 0.000 2.569 7 I HA 0.436 4.575 4.170 -0.053 0.000 0.296 7 I C -1.078 174.691 176.117 -0.579 0.000 1.028 7 I CA -0.832 60.262 61.300 -0.344 0.000 1.082 7 I CB 1.251 39.099 38.000 -0.254 0.000 1.264 7 I HN 0.414 nan 8.210 nan 0.000 0.429 8 F N 2.886 122.868 119.950 0.053 0.000 2.536 8 F HA 0.521 5.014 4.527 -0.057 0.000 0.322 8 F C 0.210 176.076 175.800 0.110 0.000 1.144 8 F CA -0.652 57.401 58.000 0.089 0.000 0.924 8 F CB 2.274 41.336 39.000 0.103 0.000 1.181 8 F HN 0.334 nan 8.300 nan 0.000 0.438 9 T N -0.956 113.749 114.554 0.252 0.000 2.916 9 T HA 0.784 5.103 4.350 -0.053 0.000 0.292 9 T C -1.595 173.234 174.700 0.216 0.000 1.055 9 T CA -0.629 61.601 62.100 0.216 0.000 1.009 9 T CB 2.737 71.699 68.868 0.157 0.000 1.118 9 T HN 0.489 nan 8.240 nan 0.000 0.497 10 D N -1.056 119.469 120.400 0.208 0.000 2.623 10 D HA 0.639 5.247 4.640 -0.053 0.000 0.241 10 D C -0.950 175.464 176.300 0.189 0.000 1.241 10 D CA -0.120 53.988 54.000 0.181 0.000 0.788 10 D CB 2.107 43.002 40.800 0.158 0.000 1.413 10 D HN 1.097 nan 8.370 nan 0.000 0.429 11 G N -0.135 108.756 108.800 0.152 0.000 2.706 11 G HA2 0.577 4.505 3.960 -0.053 0.000 0.297 11 G HA3 0.577 4.505 3.960 -0.053 0.000 0.297 11 G C -1.518 173.441 174.900 0.099 0.000 1.403 11 G CA -0.423 44.762 45.100 0.142 0.000 0.954 11 G HN 0.329 nan 8.290 nan 0.000 0.500 12 S N -1.143 114.609 115.700 0.088 0.000 2.550 12 S HA 0.704 5.142 4.470 -0.053 0.000 0.270 12 S C -1.608 173.016 174.600 0.040 0.000 1.145 12 S CA -0.512 57.722 58.200 0.057 0.000 0.852 12 S CB 1.680 64.913 63.200 0.056 0.000 1.119 12 S HN 1.309 nan 8.310 nan 0.000 0.465 13 C N 4.771 124.082 119.300 0.019 0.000 2.752 13 C HA 0.468 4.896 4.460 -0.053 0.000 0.360 13 C C 0.875 175.863 174.990 -0.003 0.000 1.081 13 C CA -0.606 58.411 59.018 -0.001 0.000 1.272 13 C CB 0.266 27.989 27.740 -0.029 0.000 1.754 13 C HN 0.999 nan 8.230 nan 0.000 0.483 14 L N 3.937 125.158 121.223 -0.004 0.000 2.478 14 L HA 0.328 4.637 4.340 -0.053 0.000 0.223 14 L C 1.391 178.256 176.870 -0.008 0.000 1.140 14 L CA 1.196 56.034 54.840 -0.003 0.000 0.842 14 L CB -0.534 41.525 42.059 -0.001 0.000 0.953 14 L HN 0.867 nan 8.230 nan 0.000 0.452 15 G N -1.104 107.684 108.800 -0.020 0.000 2.772 15 G HA2 0.279 4.208 3.960 -0.053 0.000 0.284 15 G HA3 0.279 4.208 3.960 -0.053 0.000 0.284 15 G C -1.542 173.338 174.900 -0.034 0.000 1.217 15 G CA -0.344 44.743 45.100 -0.021 0.000 0.831 15 G HN -0.055 nan 8.290 nan 0.000 0.523 16 N N 1.274 119.956 118.700 -0.029 0.000 2.785 16 N HA 0.387 5.095 4.740 -0.053 0.000 0.224 16 N C -2.727 172.786 175.510 0.005 0.000 1.448 16 N CA -0.756 52.278 53.050 -0.027 0.000 0.748 16 N CB 1.234 39.721 38.487 0.000 0.000 1.385 16 N HN 0.468 nan 8.380 nan 0.000 0.538 17 P HA 0.737 nan 4.420 nan 0.000 0.284 17 P C -0.097 177.141 177.300 -0.103 0.000 1.258 17 P CA -0.390 62.608 63.100 -0.171 0.000 0.824 17 P CB 1.862 33.332 31.700 -0.384 0.000 1.038 18 G N 0.593 109.325 108.800 -0.114 0.000 2.682 18 G HA2 0.569 4.497 3.960 -0.053 0.000 0.290 18 G HA3 0.569 4.497 3.960 -0.053 0.000 0.290 18 G C -3.295 171.573 174.900 -0.054 0.000 1.425 18 G CA -1.352 43.712 45.100 -0.059 0.000 0.807 18 G HN 0.268 nan 8.290 nan 0.000 0.482 19 P HA 0.414 nan 4.420 nan 0.000 0.268 19 P C 0.251 177.558 177.300 0.011 0.000 1.205 19 P CA 0.275 63.377 63.100 0.003 0.000 0.771 19 P CB 1.437 33.139 31.700 0.005 0.000 0.858 20 G N 0.494 109.323 108.800 0.048 0.000 2.708 20 G HA2 0.742 4.670 3.960 -0.053 0.000 0.289 20 G HA3 0.742 4.670 3.960 -0.053 0.000 0.289 20 G C -1.179 173.800 174.900 0.132 0.000 1.416 20 G CA -0.717 44.422 45.100 0.065 0.000 0.829 20 G HN 0.674 nan 8.290 nan 0.000 0.480 21 G N -1.754 107.125 108.800 0.133 0.000 2.687 21 G HA2 0.799 4.727 3.960 -0.053 0.000 0.291 21 G HA3 0.799 4.727 3.960 -0.053 0.000 0.291 21 G C -1.782 173.253 174.900 0.226 0.000 1.420 21 G CA -0.336 44.852 45.100 0.147 0.000 0.796 21 G HN 1.703 nan 8.290 nan 0.000 0.485 22 Y N -1.888 118.484 120.300 0.121 0.000 2.609 22 Y HA 0.798 5.341 4.550 -0.012 0.000 0.336 22 Y C -0.357 175.615 175.900 0.120 0.000 1.129 22 Y CA -1.343 56.824 58.100 0.112 0.000 1.040 22 Y CB 1.508 40.036 38.460 0.114 0.000 1.310 22 Y HN 1.133 nan 8.280 nan 0.000 0.460 23 G N 0.908 109.905 108.800 0.329 0.000 2.719 23 G HA2 0.787 4.716 3.960 -0.053 0.000 0.298 23 G HA3 0.787 4.716 3.960 -0.053 0.000 0.298 23 G C -1.981 173.131 174.900 0.354 0.000 1.433 23 G CA -0.503 44.744 45.100 0.245 0.000 1.034 23 G HN 1.226 nan 8.290 nan 0.000 0.517 24 A N 1.886 124.947 122.820 0.401 0.000 2.435 24 A HA 0.881 5.169 4.320 -0.053 0.000 0.304 24 A C -0.938 176.870 177.584 0.374 0.000 1.064 24 A CA -0.633 51.625 52.037 0.370 0.000 0.727 24 A CB 1.328 20.525 19.000 0.329 0.000 1.284 24 A HN 0.696 nan 8.150 nan 0.000 0.415 25 I N 1.879 122.657 120.570 0.347 0.000 2.436 25 I HA 0.415 4.554 4.170 -0.053 0.000 0.289 25 I C -1.131 175.191 176.117 0.342 0.000 1.010 25 I CA -0.709 60.780 61.300 0.314 0.000 1.098 25 I CB 1.925 40.087 38.000 0.271 0.000 1.266 25 I HN 0.567 nan 8.210 nan 0.000 0.434 26 L N 7.102 128.501 121.223 0.292 0.000 2.333 26 L HA 0.539 4.848 4.340 -0.053 0.000 0.280 26 L C -0.720 176.278 176.870 0.213 0.000 1.004 26 L CA -0.208 54.780 54.840 0.247 0.000 0.820 26 L CB 1.333 43.593 42.059 0.335 0.000 1.247 26 L HN 0.490 nan 8.230 nan 0.000 0.416 27 R N 5.423 126.036 120.500 0.188 0.000 2.287 27 R HA 0.306 4.615 4.340 -0.053 0.000 0.316 27 R C -1.791 174.627 176.300 0.197 0.000 1.050 27 R CA -0.355 55.848 56.100 0.171 0.000 0.983 27 R CB 0.855 31.253 30.300 0.163 0.000 1.140 27 R HN 0.748 nan 8.270 nan 0.000 0.528 28 Y N 4.287 124.608 120.300 0.036 0.000 2.373 28 Y HA 0.244 4.759 4.550 -0.057 0.000 0.336 28 Y C 0.251 176.163 175.900 0.020 0.000 0.979 28 Y CA -0.714 57.399 58.100 0.023 0.000 1.080 28 Y CB 0.830 39.311 38.460 0.035 0.000 1.190 28 Y HN 0.574 nan 8.280 nan 0.000 0.446 29 R N 2.462 122.949 120.500 -0.022 0.000 4.048 29 R HA -0.221 4.088 4.340 -0.053 0.000 0.247 29 R C 0.670 176.943 176.300 -0.046 0.000 0.258 29 R CA 1.320 57.328 56.100 -0.152 0.000 0.890 29 R CB -1.841 28.255 30.300 -0.341 0.000 0.995 29 R HN 0.937 nan 8.270 nan 0.000 0.561 30 G N 1.687 110.450 108.800 -0.061 0.000 3.528 30 G HA2 0.276 4.204 3.960 -0.053 0.000 0.266 30 G HA3 0.276 4.204 3.960 -0.053 0.000 0.266 30 G C 0.338 175.228 174.900 -0.015 0.000 1.004 30 G CA -0.280 44.805 45.100 -0.024 0.000 0.853 30 G HN 0.066 nan 8.290 nan 0.000 0.501 31 R N 0.189 120.678 120.500 -0.018 0.000 2.700 31 R HA 0.568 4.876 4.340 -0.053 0.000 0.253 31 R C -0.960 175.361 176.300 0.035 0.000 1.091 31 R CA -0.589 55.508 56.100 -0.005 0.000 1.104 31 R CB 1.482 31.769 30.300 -0.022 0.000 1.202 31 R HN 0.176 nan 8.270 nan 0.000 0.532 32 E N 1.720 121.935 120.200 0.025 0.000 2.460 32 E HA 0.161 4.479 4.350 -0.053 0.000 0.249 32 E C -1.189 175.415 176.600 0.007 0.000 0.962 32 E CA -0.443 55.982 56.400 0.042 0.000 0.787 32 E CB 0.785 30.504 29.700 0.032 0.000 1.341 32 E HN 0.292 nan 8.360 nan 0.000 0.407 33 K N 2.218 122.628 120.400 0.017 0.000 2.144 33 K HA 0.410 4.699 4.320 -0.053 0.000 0.270 33 K C -0.544 175.952 176.600 -0.173 0.000 1.005 33 K CA -0.580 55.630 56.287 -0.128 0.000 0.932 33 K CB 1.734 34.124 32.500 -0.183 0.000 1.021 33 K HN 0.261 nan 8.250 nan 0.000 0.462 34 T N 2.694 117.035 114.554 -0.356 0.000 2.890 34 T HA 0.413 4.731 4.350 -0.053 0.000 0.295 34 T C -0.906 173.564 174.700 -0.383 0.000 0.993 34 T CA -0.638 61.323 62.100 -0.232 0.000 0.979 34 T CB 0.139 68.956 68.868 -0.084 0.000 0.967 34 T HN 0.245 nan 8.240 nan 0.000 0.441 35 F N 1.591 121.602 119.950 0.103 0.000 2.425 35 F HA 0.779 5.276 4.527 -0.049 0.000 0.331 35 F C 0.894 176.719 175.800 0.042 0.000 1.085 35 F CA -0.606 57.473 58.000 0.131 0.000 1.028 35 F CB 1.967 41.128 39.000 0.267 0.000 1.177 35 F HN 0.480 nan 8.300 nan 0.000 0.487 36 S N 1.192 116.921 115.700 0.048 0.000 2.604 36 S HA 0.762 5.200 4.470 -0.053 0.000 0.296 36 S C -1.658 172.698 174.600 -0.408 0.000 1.097 36 S CA -0.273 57.738 58.200 -0.316 0.000 0.883 36 S CB 0.841 63.951 63.200 -0.150 0.000 1.081 36 S HN 1.241 nan 8.310 nan 0.000 0.448 37 A N 2.196 124.593 122.820 -0.704 0.000 2.597 37 A HA 0.874 5.162 4.320 -0.053 0.000 0.292 37 A C -0.324 177.071 177.584 -0.315 0.000 1.057 37 A CA -0.169 51.611 52.037 -0.429 0.000 0.674 37 A CB 0.831 19.649 19.000 -0.302 0.000 1.278 37 A HN 1.484 nan 8.150 nan 0.000 0.416 38 G N -0.547 108.124 108.800 -0.214 0.000 2.481 38 G HA2 0.656 4.585 3.960 -0.053 0.000 0.315 38 G HA3 0.656 4.585 3.960 -0.053 0.000 0.315 38 G C -1.745 173.026 174.900 -0.214 0.000 1.231 38 G CA -0.440 44.623 45.100 -0.063 0.000 0.968 38 G HN 0.568 nan 8.290 nan 0.000 0.482 39 Y N -0.021 120.280 120.300 0.002 0.000 2.425 39 Y HA 0.352 4.879 4.550 -0.039 0.000 0.344 39 Y C 1.744 177.632 175.900 -0.021 0.000 0.969 39 Y CA -0.315 57.787 58.100 0.002 0.000 1.052 39 Y CB 2.469 40.938 38.460 0.014 0.000 1.215 39 Y HN 0.711 nan 8.280 nan 0.000 0.451 40 T N 0.271 114.884 114.554 0.098 0.000 2.665 40 T HA -0.161 4.157 4.350 -0.053 0.000 0.268 40 T C 0.659 175.375 174.700 0.027 0.000 1.035 40 T CA 1.389 63.516 62.100 0.045 0.000 1.151 40 T CB 0.017 68.902 68.868 0.029 0.000 0.862 40 T HN 0.576 nan 8.240 nan 0.000 0.438 41 R N -0.065 120.447 120.500 0.020 0.000 2.533 41 R HA 0.540 4.849 4.340 -0.053 0.000 0.288 41 R C -1.242 174.913 176.300 -0.242 0.000 1.039 41 R CA -0.222 55.826 56.100 -0.087 0.000 0.909 41 R CB 2.020 32.295 30.300 -0.042 0.000 1.195 41 R HN 0.362 nan 8.270 nan 0.000 0.438 42 T N 0.570 114.896 114.554 -0.380 0.000 2.674 42 T HA 0.305 4.623 4.350 -0.053 0.000 0.298 42 T C -1.456 172.984 174.700 -0.434 0.000 1.775 42 T CA -0.097 61.676 62.100 -0.544 0.000 0.960 42 T CB 1.031 69.737 68.868 -0.269 0.000 1.976 42 T HN 0.686 nan 8.240 nan 0.000 0.459 43 T N -0.427 113.943 114.554 -0.306 0.000 2.916 43 T HA 0.476 4.794 4.350 -0.053 0.000 0.292 43 T C 0.867 175.489 174.700 -0.131 0.000 1.064 43 T CA -0.180 61.811 62.100 -0.181 0.000 1.011 43 T CB 1.591 70.385 68.868 -0.123 0.000 1.152 43 T HN 0.657 nan 8.240 nan 0.000 0.510 44 N N 0.824 119.465 118.700 -0.098 0.000 2.188 44 N HA -0.110 4.599 4.740 -0.053 0.000 0.184 44 N C 1.491 176.937 175.510 -0.106 0.000 1.018 44 N CA 1.771 54.782 53.050 -0.065 0.000 0.858 44 N CB -0.410 38.056 38.487 -0.034 0.000 0.989 44 N HN 0.699 nan 8.380 nan 0.000 0.426 45 N N -0.530 118.041 118.700 -0.215 0.000 2.188 45 N HA -0.060 4.649 4.740 -0.053 0.000 0.184 45 N C 1.510 176.861 175.510 -0.265 0.000 1.018 45 N CA 0.702 53.492 53.050 -0.433 0.000 0.858 45 N CB -0.013 37.875 38.487 -0.998 0.000 0.989 45 N HN 0.282 nan 8.380 nan 0.000 0.426 46 R N 0.120 120.501 120.500 -0.198 0.000 2.148 46 R HA 0.109 4.417 4.340 -0.053 0.000 0.223 46 R C 1.887 178.085 176.300 -0.171 0.000 1.088 46 R CA 0.761 56.757 56.100 -0.174 0.000 0.985 46 R CB -0.016 30.186 30.300 -0.163 0.000 0.880 46 R HN 0.247 nan 8.270 nan 0.000 0.451 47 M N 0.409 119.940 119.600 -0.114 0.000 2.200 47 M HA -0.081 4.367 4.480 -0.053 0.000 0.265 47 M C 1.663 177.963 176.300 0.000 0.000 1.066 47 M CA 1.558 56.841 55.300 -0.029 0.000 1.127 47 M CB -0.490 32.142 32.600 0.054 0.000 1.379 47 M HN 0.125 nan 8.290 nan 0.000 0.420 48 E N 0.204 120.410 120.200 0.009 0.000 2.204 48 E HA -0.066 4.252 4.350 -0.053 0.000 0.194 48 E C 2.094 178.713 176.600 0.032 0.000 0.989 48 E CA 0.642 57.080 56.400 0.064 0.000 0.824 48 E CB 0.120 29.894 29.700 0.124 0.000 0.756 48 E HN 0.413 nan 8.360 nan 0.000 0.477 49 L N -0.319 120.873 121.223 -0.053 0.000 2.202 49 L HA -0.021 4.288 4.340 -0.053 0.000 0.205 49 L C 2.249 178.990 176.870 -0.216 0.000 1.083 49 L CA 0.203 54.945 54.840 -0.164 0.000 0.790 49 L CB -0.013 41.864 42.059 -0.304 0.000 0.942 49 L HN 0.252 nan 8.230 nan 0.000 0.452 50 M N 0.153 119.598 119.600 -0.259 0.000 2.117 50 M HA -0.159 4.290 4.480 -0.053 0.000 0.262 50 M C 2.297 178.259 176.300 -0.563 0.000 1.065 50 M CA 2.034 57.088 55.300 -0.409 0.000 1.114 50 M CB -0.443 31.896 32.600 -0.434 0.000 1.361 50 M HN 0.207 nan 8.290 nan 0.000 0.408 51 A N -0.042 122.509 122.820 -0.448 0.000 1.881 51 A HA -0.206 4.082 4.320 -0.053 0.000 0.219 51 A C 2.399 179.863 177.584 -0.200 0.000 1.215 51 A CA 2.991 54.861 52.037 -0.279 0.000 0.648 51 A CB -1.706 17.308 19.000 0.023 0.000 0.832 51 A HN 0.665 nan 8.150 nan 0.000 0.455 52 A N -0.501 122.254 122.820 -0.107 0.000 1.877 52 A HA -0.079 4.209 4.320 -0.053 0.000 0.216 52 A C 2.171 179.673 177.584 -0.136 0.000 1.186 52 A CA 1.590 53.587 52.037 -0.066 0.000 0.620 52 A CB -0.705 18.335 19.000 0.067 0.000 0.822 52 A HN 0.535 nan 8.150 nan 0.000 0.443 53 I N -0.437 120.035 120.570 -0.164 0.000 2.091 53 I HA -0.280 3.858 4.170 -0.053 0.000 0.239 53 I C 2.358 178.339 176.117 -0.226 0.000 1.061 53 I CA 1.645 62.846 61.300 -0.166 0.000 1.317 53 I CB -0.517 37.378 38.000 -0.175 0.000 1.031 53 I HN 0.160 nan 8.210 nan 0.000 0.401 54 V N 0.907 120.628 119.914 -0.321 0.000 2.469 54 V HA -0.324 3.765 4.120 -0.053 0.000 0.251 54 V C 2.544 178.271 176.094 -0.611 0.000 1.064 54 V CA 2.025 64.083 62.300 -0.404 0.000 1.066 54 V CB -0.980 30.615 31.823 -0.380 0.000 0.667 54 V HN 0.538 nan 8.190 nan 0.000 0.461 55 A N -0.388 122.124 122.820 -0.513 0.000 1.874 55 A HA -0.032 4.256 4.320 -0.053 0.000 0.214 55 A C 2.113 179.506 177.584 -0.318 0.000 1.189 55 A CA 1.281 53.042 52.037 -0.461 0.000 0.615 55 A CB -0.410 18.464 19.000 -0.210 0.000 0.830 55 A HN 0.486 nan 8.150 nan 0.000 0.443 56 L N -0.250 120.819 121.223 -0.256 0.000 2.201 56 L HA -0.132 4.176 4.340 -0.053 0.000 0.212 56 L C 2.015 178.790 176.870 -0.159 0.000 1.105 56 L CA 1.153 55.853 54.840 -0.233 0.000 0.775 56 L CB -0.458 41.505 42.059 -0.160 0.000 0.913 56 L HN 0.435 nan 8.230 nan 0.000 0.440 57 E N 0.118 120.229 120.200 -0.149 0.000 2.502 57 E HA -0.010 4.309 4.350 -0.053 0.000 0.194 57 E C 1.925 178.487 176.600 -0.063 0.000 1.062 57 E CA 0.519 56.870 56.400 -0.082 0.000 0.867 57 E CB 0.109 29.761 29.700 -0.080 0.000 0.888 57 E HN 0.476 nan 8.360 nan 0.000 0.510 58 A N 0.795 123.557 122.820 -0.097 0.000 2.132 58 A HA 0.096 4.385 4.320 -0.053 0.000 0.213 58 A C 1.044 178.662 177.584 0.056 0.000 1.154 58 A CA -0.072 51.991 52.037 0.043 0.000 0.753 58 A CB 0.059 19.166 19.000 0.178 0.000 0.826 58 A HN 0.105 nan 8.150 nan 0.000 0.469 59 L N 1.088 122.231 121.223 -0.133 0.000 2.369 59 L HA 0.137 4.446 4.340 -0.053 0.000 0.279 59 L C 0.541 177.426 176.870 0.024 0.000 1.108 59 L CA -0.351 54.333 54.840 -0.261 0.000 0.852 59 L CB 0.739 42.540 42.059 -0.429 0.000 1.169 59 L HN 0.122 nan 8.230 nan 0.000 0.452 60 K N 3.702 124.196 120.400 0.157 0.000 2.437 60 K HA 0.163 4.451 4.320 -0.053 0.000 0.205 60 K C 0.021 176.652 176.600 0.052 0.000 1.026 60 K CA 0.076 56.426 56.287 0.106 0.000 1.153 60 K CB 0.286 32.854 32.500 0.114 0.000 0.863 60 K HN 0.627 nan 8.250 nan 0.000 0.502 61 E N -0.356 119.879 120.200 0.058 0.000 2.437 61 E HA 0.161 4.480 4.350 -0.053 0.000 0.280 61 E C -0.986 175.599 176.600 -0.024 0.000 1.044 61 E CA -0.671 55.699 56.400 -0.051 0.000 0.826 61 E CB 0.571 30.291 29.700 0.034 0.000 1.358 61 E HN -0.036 nan 8.360 nan 0.000 0.459 62 H N 0.071 119.159 119.070 0.030 0.000 3.091 62 H HA 0.240 4.764 4.556 -0.052 0.000 0.289 62 H C -0.035 175.366 175.328 0.122 0.000 0.995 62 H CA 0.103 56.141 56.048 -0.017 0.000 1.461 62 H CB -0.063 29.670 29.762 -0.048 0.000 1.510 62 H HN 0.412 nan 8.280 nan 0.000 0.546 63 C N 2.508 122.075 119.300 0.445 0.000 2.822 63 C HA 0.350 4.779 4.460 -0.053 0.000 0.341 63 C C 0.529 175.604 174.990 0.141 0.000 1.301 63 C CA -0.920 58.236 59.018 0.230 0.000 1.706 63 C CB 1.508 29.281 27.740 0.054 0.000 2.178 63 C HN 0.714 nan 8.230 nan 0.000 0.481 64 E N 0.864 121.082 120.200 0.031 0.000 2.121 64 E HA 0.491 4.810 4.350 -0.053 0.000 0.255 64 E C -1.027 175.511 176.600 -0.102 0.000 0.906 64 E CA -0.068 56.315 56.400 -0.028 0.000 0.745 64 E CB 1.004 30.692 29.700 -0.020 0.000 1.155 64 E HN 0.440 nan 8.360 nan 0.000 0.424 65 V N 3.630 123.443 119.914 -0.170 0.000 2.532 65 V HA 0.440 4.528 4.120 -0.053 0.000 0.295 65 V C 0.116 176.017 176.094 -0.322 0.000 1.041 65 V CA -0.905 61.230 62.300 -0.275 0.000 0.926 65 V CB 1.628 33.223 31.823 -0.380 0.000 0.992 65 V HN 0.623 nan 8.190 nan 0.000 0.457 66 I N 4.607 124.972 120.570 -0.342 0.000 2.410 66 I HA 0.547 4.685 4.170 -0.053 0.000 0.286 66 I C -1.334 174.497 176.117 -0.476 0.000 1.009 66 I CA -0.687 60.390 61.300 -0.373 0.000 1.111 66 I CB 1.391 39.234 38.000 -0.262 0.000 1.262 66 I HN 0.594 nan 8.210 nan 0.000 0.443 67 L N 6.574 127.458 121.223 -0.565 0.000 2.341 67 L HA 0.478 4.786 4.340 -0.053 0.000 0.278 67 L C -0.475 176.189 176.870 -0.344 0.000 1.005 67 L CA -0.158 54.366 54.840 -0.527 0.000 0.818 67 L CB 1.917 43.553 42.059 -0.704 0.000 1.259 67 L HN 0.524 nan 8.230 nan 0.000 0.418 68 S N 2.439 117.978 115.700 -0.267 0.000 2.530 68 S HA 0.669 5.108 4.470 -0.053 0.000 0.322 68 S C -0.703 173.969 174.600 0.121 0.000 1.085 68 S CA -0.269 57.899 58.200 -0.054 0.000 1.096 68 S CB 1.010 64.191 63.200 -0.031 0.000 0.988 68 S HN 0.695 nan 8.310 nan 0.000 0.466 69 T N 1.962 116.651 114.554 0.225 0.000 2.889 69 T HA 0.363 4.681 4.350 -0.053 0.000 0.315 69 T C -0.787 174.104 174.700 0.318 0.000 1.291 69 T CA -0.665 61.610 62.100 0.293 0.000 1.028 69 T CB 1.266 70.357 68.868 0.371 0.000 1.235 69 T HN 0.637 nan 8.240 nan 0.000 0.491 70 D N 1.371 121.908 120.400 0.228 0.000 2.395 70 D HA 0.129 4.737 4.640 -0.053 0.000 0.213 70 D C 0.634 177.022 176.300 0.146 0.000 1.110 70 D CA -0.210 53.893 54.000 0.172 0.000 0.835 70 D CB 0.158 41.024 40.800 0.109 0.000 0.965 70 D HN 0.293 nan 8.370 nan 0.000 0.505 71 S N 0.893 116.702 115.700 0.182 0.000 2.509 71 S HA -0.062 4.377 4.470 -0.053 0.000 0.287 71 S C 1.046 175.665 174.600 0.032 0.000 1.248 71 S CA -0.279 58.009 58.200 0.146 0.000 1.089 71 S CB 0.912 64.237 63.200 0.209 0.000 0.900 71 S HN 0.275 nan 8.310 nan 0.000 0.496 72 Q N 4.737 124.546 119.800 0.014 0.000 2.187 72 Q HA -0.130 4.178 4.340 -0.053 0.000 0.199 72 Q C 1.345 177.283 176.000 -0.103 0.000 0.957 72 Q CA 1.114 56.853 55.803 -0.106 0.000 0.857 72 Q CB -0.262 28.437 28.738 -0.064 0.000 0.929 72 Q HN 0.992 nan 8.270 nan 0.000 0.453 73 Y N 1.104 121.378 120.300 -0.044 0.000 2.053 73 Y HA -0.291 4.227 4.550 -0.054 0.000 0.277 73 Y C 2.086 177.998 175.900 0.020 0.000 1.159 73 Y CA 2.044 60.177 58.100 0.055 0.000 1.125 73 Y CB -0.560 38.004 38.460 0.174 0.000 0.969 73 Y HN -0.063 nan 8.280 nan 0.000 0.492 74 V N 1.015 120.946 119.914 0.029 0.000 2.343 74 V HA -0.296 3.792 4.120 -0.053 0.000 0.247 74 V C 2.528 178.369 176.094 -0.422 0.000 1.051 74 V CA 2.184 64.476 62.300 -0.012 0.000 1.036 74 V CB -0.837 31.102 31.823 0.193 0.000 0.654 74 V HN 0.393 nan 8.190 nan 0.000 0.451 75 R N 0.006 120.045 120.500 -0.769 0.000 2.094 75 R HA -0.232 4.076 4.340 -0.053 0.000 0.239 75 R C 2.405 178.062 176.300 -1.072 0.000 1.137 75 R CA 2.143 57.336 56.100 -1.511 0.000 0.943 75 R CB -0.328 29.083 30.300 -1.482 0.000 0.850 75 R HN 0.572 nan 8.270 nan 0.000 0.433 76 Q N -0.502 118.734 119.800 -0.940 0.000 2.096 76 Q HA -0.170 4.138 4.340 -0.053 0.000 0.204 76 Q C 2.168 177.138 176.000 -1.717 0.000 0.982 76 Q CA 1.776 56.880 55.803 -1.165 0.000 0.850 76 Q CB -0.144 27.908 28.738 -1.143 0.000 0.901 76 Q HN 0.520 nan 8.270 nan 0.000 0.422 77 A N 0.736 122.625 122.820 -1.551 0.000 1.897 77 A HA -0.118 4.171 4.320 -0.053 0.000 0.215 77 A C 1.987 179.032 177.584 -0.899 0.000 1.181 77 A CA 0.842 52.084 52.037 -1.325 0.000 0.620 77 A CB -0.295 18.058 19.000 -1.079 0.000 0.821 77 A HN 0.222 nan 8.150 nan 0.000 0.443 78 I N 0.713 120.879 120.570 -0.674 0.000 2.353 78 I HA -0.162 3.976 4.170 -0.053 0.000 0.248 78 I C 2.785 178.643 176.117 -0.430 0.000 1.119 78 I CA 2.215 63.230 61.300 -0.474 0.000 1.417 78 I CB -1.511 36.158 38.000 -0.552 0.000 1.078 78 I HN 0.577 nan 8.210 nan 0.000 0.421 79 T N -0.935 113.298 114.554 -0.536 0.000 2.894 79 T HA -0.100 4.218 4.350 -0.053 0.000 0.258 79 T C 1.517 175.958 174.700 -0.433 0.000 1.043 79 T CA 0.711 62.561 62.100 -0.415 0.000 1.141 79 T CB -0.174 68.448 68.868 -0.409 0.000 0.873 79 T HN 0.437 nan 8.240 nan 0.000 0.449 80 Q N -1.414 118.000 119.800 -0.643 0.000 2.164 80 Q HA 0.279 4.587 4.340 -0.053 0.000 0.226 80 Q C 1.034 176.801 176.000 -0.387 0.000 0.813 80 Q CA -0.437 55.079 55.803 -0.478 0.000 0.978 80 Q CB 0.512 29.011 28.738 -0.399 0.000 1.149 80 Q HN 0.519 nan 8.270 nan 0.000 0.489 81 W N 0.153 121.047 121.300 -0.677 0.000 3.517 81 W HA 0.322 4.950 4.660 -0.054 0.000 0.234 81 W C 1.752 177.593 176.519 -1.131 0.000 0.972 81 W CA -0.772 55.930 57.345 -1.071 0.000 2.002 81 W CB -1.005 27.422 29.460 -1.722 0.000 1.018 81 W HN -0.008 nan 8.180 nan 0.000 0.712 82 I N 1.058 121.160 120.570 -0.781 0.000 2.147 82 I HA -0.477 3.661 4.170 -0.053 0.000 0.245 82 I C 2.601 178.545 176.117 -0.287 0.000 1.059 82 I CA 2.604 63.645 61.300 -0.433 0.000 1.320 82 I CB -0.365 37.491 38.000 -0.240 0.000 1.021 82 I HN 0.035 nan 8.210 nan 0.000 0.415 83 H N 1.010 119.907 119.070 -0.288 0.000 2.289 83 H HA -0.225 4.299 4.556 -0.053 0.000 0.296 83 H C 2.058 177.258 175.328 -0.213 0.000 1.091 83 H CA 2.499 58.426 56.048 -0.201 0.000 1.274 83 H CB -0.083 29.585 29.762 -0.157 0.000 1.364 83 H HN 0.371 nan 8.280 nan 0.000 0.490 84 N N -0.594 118.023 118.700 -0.138 0.000 2.309 84 N HA -0.154 4.554 4.740 -0.053 0.000 0.182 84 N C 1.430 176.859 175.510 -0.135 0.000 1.018 84 N CA 0.849 53.815 53.050 -0.140 0.000 0.876 84 N CB -0.211 38.191 38.487 -0.141 0.000 0.972 84 N HN 0.489 nan 8.380 nan 0.000 0.434 85 W N 2.055 123.115 121.300 -0.399 0.000 2.418 85 W HA 0.056 4.683 4.660 -0.054 0.000 0.292 85 W C 2.089 177.960 176.519 -1.080 0.000 1.213 85 W CA 0.344 57.300 57.345 -0.649 0.000 1.283 85 W CB -0.448 28.600 29.460 -0.686 0.000 1.119 85 W HN 0.106 nan 8.180 nan 0.000 0.542 86 K N 0.408 120.359 120.400 -0.749 0.000 1.973 86 K HA -0.129 4.159 4.320 -0.053 0.000 0.210 86 K C 1.983 178.328 176.600 -0.425 0.000 1.045 86 K CA 1.170 57.012 56.287 -0.741 0.000 0.937 86 K CB -0.554 31.680 32.500 -0.443 0.000 0.721 86 K HN -0.055 nan 8.250 nan 0.000 0.438 87 K N 0.824 121.041 120.400 -0.305 0.000 2.144 87 K HA -0.174 4.115 4.320 -0.053 0.000 0.209 87 K C 2.010 178.534 176.600 -0.126 0.000 1.047 87 K CA 1.404 57.584 56.287 -0.178 0.000 0.927 87 K CB -0.067 32.349 32.500 -0.139 0.000 0.716 87 K HN 0.136 nan 8.250 nan 0.000 0.454 88 R N -0.726 119.695 120.500 -0.131 0.000 2.313 88 R HA 0.006 4.315 4.340 -0.053 0.000 0.199 88 R C 0.869 177.132 176.300 -0.061 0.000 0.958 88 R CA 0.700 56.758 56.100 -0.071 0.000 1.047 88 R CB 0.466 30.746 30.300 -0.033 0.000 0.955 88 R HN 0.421 nan 8.270 nan 0.000 0.481 89 G N 0.535 109.265 108.800 -0.117 0.000 2.149 89 G HA2 -0.245 3.683 3.960 -0.053 0.000 0.235 89 G HA3 -0.245 3.683 3.960 -0.053 0.000 0.235 89 G C -0.351 174.645 174.900 0.159 0.000 1.018 89 G CA 0.009 45.121 45.100 0.020 0.000 0.728 89 G HN 0.501 nan 8.290 nan 0.000 0.508 90 W N -1.761 119.531 121.300 -0.013 0.000 4.301 90 W HA -0.170 4.459 4.660 -0.052 0.000 0.360 90 W C 0.760 177.170 176.519 -0.182 0.000 1.371 90 W CA 0.931 58.210 57.345 -0.111 0.000 0.781 90 W CB -1.538 27.868 29.460 -0.091 0.000 2.488 90 W HN 0.510 nan 8.180 nan 0.000 1.350 91 K N -0.279 120.121 120.400 0.001 0.000 2.385 91 K HA 0.572 4.860 4.320 -0.053 0.000 0.248 91 K C 0.842 177.420 176.600 -0.037 0.000 0.955 91 K CA -0.319 55.950 56.287 -0.030 0.000 0.816 91 K CB 1.753 34.252 32.500 -0.001 0.000 1.250 91 K HN -0.085 nan 8.250 nan 0.000 0.434 92 T N -1.539 112.984 114.554 -0.052 0.000 2.732 92 T HA 0.199 4.517 4.350 -0.053 0.000 0.287 92 T C 1.289 175.981 174.700 -0.013 0.000 0.993 92 T CA -0.283 61.799 62.100 -0.030 0.000 0.966 92 T CB 1.011 69.847 68.868 -0.052 0.000 1.047 92 T HN 0.587 nan 8.240 nan 0.000 0.527 93 A N 0.611 123.422 122.820 -0.014 0.000 2.121 93 A HA 0.004 4.293 4.320 -0.053 0.000 0.218 93 A C 1.591 179.165 177.584 -0.016 0.000 1.154 93 A CA 1.218 53.246 52.037 -0.014 0.000 0.679 93 A CB -0.783 18.206 19.000 -0.018 0.000 0.795 93 A HN 0.915 nan 8.150 nan 0.000 0.458 94 D N -2.125 118.264 120.400 -0.020 0.000 2.388 94 D HA 0.111 4.720 4.640 -0.053 0.000 0.221 94 D C 0.144 176.434 176.300 -0.018 0.000 1.133 94 D CA -0.131 53.858 54.000 -0.018 0.000 0.831 94 D CB 0.098 40.887 40.800 -0.020 0.000 0.962 94 D HN 0.030 nan 8.370 nan 0.000 0.502 95 K N -0.294 120.096 120.400 -0.017 0.000 3.341 95 K HA -0.178 4.110 4.320 -0.053 0.000 0.305 95 K C -0.197 176.391 176.600 -0.019 0.000 1.270 95 K CA 0.620 56.898 56.287 -0.014 0.000 0.897 95 K CB -1.887 30.607 32.500 -0.010 0.000 1.264 95 K HN 0.462 nan 8.250 nan 0.000 0.468 96 K N 0.315 120.699 120.400 -0.028 0.000 2.168 96 K HA 0.412 4.700 4.320 -0.053 0.000 0.239 96 K C -2.462 174.109 176.600 -0.047 0.000 0.999 96 K CA -2.147 54.120 56.287 -0.034 0.000 0.900 96 K CB 0.934 33.411 32.500 -0.037 0.000 1.111 96 K HN -0.232 nan 8.250 nan 0.000 0.452 97 P HA -0.033 nan 4.420 nan 0.000 0.271 97 P C -0.362 176.868 177.300 -0.117 0.000 1.216 97 P CA -0.489 62.571 63.100 -0.067 0.000 0.776 97 P CB 0.466 32.132 31.700 -0.057 0.000 0.881 98 V N 0.552 120.341 119.914 -0.208 0.000 3.139 98 V HA 0.107 4.196 4.120 -0.053 0.000 0.307 98 V C 0.637 176.629 176.094 -0.171 0.000 1.095 98 V CA -0.380 61.716 62.300 -0.340 0.000 1.160 98 V CB -0.118 31.159 31.823 -0.911 0.000 1.003 98 V HN 0.394 nan 8.190 nan 0.000 0.489 99 K N 2.365 122.712 120.400 -0.089 0.000 2.382 99 K HA 0.058 4.346 4.320 -0.053 0.000 0.275 99 K C 0.495 177.191 176.600 0.160 0.000 1.009 99 K CA 0.516 56.832 56.287 0.048 0.000 0.970 99 K CB -0.032 32.545 32.500 0.128 0.000 0.934 99 K HN 1.013 nan 8.250 nan 0.000 0.479 100 N N 1.115 119.889 118.700 0.123 0.000 2.714 100 N HA -0.212 4.496 4.740 -0.053 0.000 0.250 100 N C 0.765 176.351 175.510 0.127 0.000 1.117 100 N CA 0.877 54.002 53.050 0.124 0.000 0.719 100 N CB -1.703 36.906 38.487 0.203 0.000 1.081 100 N HN 0.438 nan 8.380 nan 0.000 0.557 101 V N 1.130 121.075 119.914 0.051 0.000 2.546 101 V HA -0.288 3.800 4.120 -0.053 0.000 0.254 101 V C 2.203 178.214 176.094 -0.139 0.000 1.076 101 V CA 2.740 65.014 62.300 -0.043 0.000 1.087 101 V CB -0.141 31.605 31.823 -0.129 0.000 0.674 101 V HN 0.518 nan 8.190 nan 0.000 0.470 102 D N -0.521 119.814 120.400 -0.109 0.000 2.144 102 D HA -0.208 4.400 4.640 -0.053 0.000 0.200 102 D C 1.953 178.175 176.300 -0.131 0.000 0.978 102 D CA 1.838 55.762 54.000 -0.126 0.000 0.833 102 D CB -0.415 40.331 40.800 -0.090 0.000 0.961 102 D HN 0.526 nan 8.370 nan 0.000 0.470 103 L N -1.554 119.588 121.223 -0.135 0.000 2.202 103 L HA 0.105 4.414 4.340 -0.053 0.000 0.205 103 L C 2.606 179.366 176.870 -0.183 0.000 1.083 103 L CA 0.339 55.060 54.840 -0.199 0.000 0.790 103 L CB -0.558 41.336 42.059 -0.275 0.000 0.942 103 L HN 0.018 nan 8.230 nan 0.000 0.452 104 W N 0.843 122.134 121.300 -0.014 0.000 2.374 104 W HA -0.150 4.483 4.660 -0.046 0.000 0.288 104 W C 2.690 179.157 176.519 -0.087 0.000 1.218 104 W CA 0.550 57.935 57.345 0.067 0.000 1.245 104 W CB 0.025 29.617 29.460 0.219 0.000 1.126 104 W HN 0.195 nan 8.180 nan 0.000 0.545 105 Q N -0.250 119.451 119.800 -0.165 0.000 2.096 105 Q HA -0.118 4.190 4.340 -0.053 0.000 0.197 105 Q C 2.270 178.216 176.000 -0.089 0.000 0.964 105 Q CA 0.906 56.503 55.803 -0.343 0.000 0.838 105 Q CB -0.286 28.103 28.738 -0.583 0.000 0.906 105 Q HN 0.270 nan 8.270 nan 0.000 0.444 106 R N 0.504 120.957 120.500 -0.079 0.000 2.070 106 R HA -0.166 4.143 4.340 -0.053 0.000 0.233 106 R C 2.215 178.522 176.300 0.010 0.000 1.137 106 R CA 1.091 57.164 56.100 -0.045 0.000 0.945 106 R CB -0.250 30.005 30.300 -0.075 0.000 0.845 106 R HN 0.164 nan 8.270 nan 0.000 0.430 107 L N 1.478 122.720 121.223 0.032 0.000 2.083 107 L HA -0.174 4.134 4.340 -0.053 0.000 0.209 107 L C 1.651 178.651 176.870 0.217 0.000 1.083 107 L CA 2.229 57.136 54.840 0.110 0.000 0.752 107 L CB -0.766 41.354 42.059 0.101 0.000 0.899 107 L HN 0.268 nan 8.230 nan 0.000 0.433 108 D N -1.125 119.441 120.400 0.277 0.000 2.178 108 D HA -0.165 4.443 4.640 -0.053 0.000 0.201 108 D C 2.077 178.506 176.300 0.214 0.000 0.980 108 D CA 1.137 55.332 54.000 0.325 0.000 0.842 108 D CB 0.116 41.201 40.800 0.475 0.000 0.948 108 D HN 0.424 nan 8.370 nan 0.000 0.472 109 A N 0.352 123.257 122.820 0.142 0.000 1.897 109 A HA 0.154 4.443 4.320 -0.053 0.000 0.215 109 A C 2.362 180.005 177.584 0.098 0.000 1.181 109 A CA 1.616 53.712 52.037 0.099 0.000 0.620 109 A CB -0.935 18.098 19.000 0.055 0.000 0.821 109 A HN 0.327 nan 8.150 nan 0.000 0.443 110 A N -0.355 122.527 122.820 0.102 0.000 1.929 110 A HA 0.056 4.344 4.320 -0.053 0.000 0.216 110 A C 2.100 179.797 177.584 0.187 0.000 1.176 110 A CA 1.286 53.393 52.037 0.117 0.000 0.628 110 A CB -0.548 18.493 19.000 0.067 0.000 0.816 110 A HN 0.442 nan 8.150 nan 0.000 0.444 111 L N -0.555 120.783 121.223 0.192 0.000 2.201 111 L HA -0.098 4.210 4.340 -0.053 0.000 0.212 111 L C 2.709 179.688 176.870 0.181 0.000 1.105 111 L CA 0.817 55.786 54.840 0.215 0.000 0.775 111 L CB -0.548 41.684 42.059 0.288 0.000 0.913 111 L HN 0.489 nan 8.230 nan 0.000 0.440 112 G N -0.991 107.896 108.800 0.144 0.000 2.432 112 G HA2 -0.212 3.716 3.960 -0.053 0.000 0.219 112 G HA3 -0.212 3.716 3.960 -0.053 0.000 0.219 112 G C 1.438 176.349 174.900 0.018 0.000 1.135 112 G CA 0.223 45.377 45.100 0.090 0.000 0.767 112 G HN 0.301 nan 8.290 nan 0.000 0.550 113 Q N 0.187 119.953 119.800 -0.057 0.000 2.403 113 Q HA 0.110 4.418 4.340 -0.053 0.000 0.203 113 Q C -0.141 175.559 176.000 -0.501 0.000 0.932 113 Q CA 0.435 56.104 55.803 -0.223 0.000 0.945 113 Q CB 0.234 28.730 28.738 -0.404 0.000 1.045 113 Q HN 0.680 nan 8.270 nan 0.000 0.511 114 H N -1.149 117.966 119.070 0.074 0.000 2.907 114 H HA 0.339 4.864 4.556 -0.052 0.000 0.361 114 H C -0.686 174.629 175.328 -0.023 0.000 1.194 114 H CA -0.724 55.336 56.048 0.020 0.000 1.152 114 H CB 1.158 30.893 29.762 -0.046 0.000 1.867 114 H HN -0.167 nan 8.280 nan 0.000 0.561 115 Q N 1.692 121.550 119.800 0.096 0.000 2.377 115 Q HA 0.320 4.629 4.340 -0.053 0.000 0.249 115 Q C -0.677 175.298 176.000 -0.042 0.000 1.005 115 Q CA -0.324 55.487 55.803 0.014 0.000 0.912 115 Q CB 0.765 29.501 28.738 -0.004 0.000 1.223 115 Q HN 0.317 nan 8.270 nan 0.000 0.459 116 I N 3.236 123.757 120.570 -0.083 0.000 2.339 116 I HA 0.327 4.465 4.170 -0.053 0.000 0.290 116 I C -0.179 175.773 176.117 -0.275 0.000 0.994 116 I CA -0.559 60.592 61.300 -0.249 0.000 1.191 116 I CB 1.247 39.093 38.000 -0.256 0.000 1.343 116 I HN 0.449 nan 8.210 nan 0.000 0.458 117 K N 6.828 126.999 120.400 -0.382 0.000 2.358 117 K HA 0.394 4.683 4.320 -0.053 0.000 0.260 117 K C -1.747 174.559 176.600 -0.490 0.000 0.956 117 K CA -0.465 55.647 56.287 -0.292 0.000 0.834 117 K CB 1.231 33.617 32.500 -0.189 0.000 1.102 117 K HN 0.398 nan 8.250 nan 0.000 0.431 118 W N 2.664 123.754 121.300 -0.350 0.000 2.365 118 W HA 0.281 4.909 4.660 -0.055 0.000 0.316 118 W C -0.018 176.047 176.519 -0.757 0.000 1.164 118 W CA -0.422 56.522 57.345 -0.668 0.000 1.204 118 W CB 1.240 30.111 29.460 -0.982 0.000 1.213 118 W HN 0.495 nan 8.180 nan 0.000 0.539 119 E N 2.927 122.832 120.200 -0.492 0.000 2.186 119 E HA 0.185 4.503 4.350 -0.053 0.000 0.255 119 E C -1.503 174.982 176.600 -0.191 0.000 0.881 119 E CA -0.735 55.481 56.400 -0.305 0.000 0.752 119 E CB 0.600 30.237 29.700 -0.105 0.000 1.176 119 E HN 0.532 nan 8.360 nan 0.000 0.421 120 W N 6.015 127.380 121.300 0.108 0.000 2.318 120 W HA 0.234 4.861 4.660 -0.055 0.000 0.362 120 W C 0.510 177.046 176.519 0.028 0.000 0.978 120 W CA -0.983 56.400 57.345 0.063 0.000 1.509 120 W CB 0.435 29.909 29.460 0.023 0.000 1.437 120 W HN 0.211 nan 8.180 nan 0.000 0.361 121 V N 0.150 120.199 119.914 0.226 0.000 3.170 121 V HA 0.483 4.572 4.120 -0.053 0.000 0.309 121 V C 0.184 176.308 176.094 0.050 0.000 1.071 121 V CA -1.422 60.922 62.300 0.074 0.000 1.063 121 V CB 1.119 32.921 31.823 -0.034 0.000 1.123 121 V HN 0.288 nan 8.190 nan 0.000 0.464 122 K N 1.690 122.056 120.400 -0.057 0.000 2.213 122 K HA 0.391 4.679 4.320 -0.053 0.000 0.270 122 K C 1.352 177.878 176.600 -0.123 0.000 1.002 122 K CA 0.044 56.273 56.287 -0.098 0.000 0.868 122 K CB 1.559 33.919 32.500 -0.233 0.000 1.093 122 K HN 1.005 nan 8.250 nan 0.000 0.454 123 G N 2.576 111.379 108.800 0.005 0.000 2.626 123 G HA2 -0.298 3.630 3.960 -0.053 0.000 0.224 123 G HA3 -0.298 3.630 3.960 -0.053 0.000 0.224 123 G C 0.985 175.926 174.900 0.068 0.000 1.095 123 G CA 1.272 46.407 45.100 0.057 0.000 0.738 123 G HN 0.870 nan 8.290 nan 0.000 0.600 124 H N -2.308 116.773 119.070 0.019 0.000 2.755 124 H HA 0.607 5.131 4.556 -0.053 0.000 0.273 124 H C 0.787 176.119 175.328 0.008 0.000 1.055 124 H CA 0.423 56.479 56.048 0.014 0.000 1.191 124 H CB 0.359 30.130 29.762 0.016 0.000 1.536 124 H HN 0.269 nan 8.280 nan 0.000 0.529 125 A N 0.939 123.538 122.820 -0.369 0.000 3.234 125 A HA 0.552 4.841 4.320 -0.053 0.000 0.247 125 A C 0.413 177.879 177.584 -0.197 0.000 0.938 125 A CA -0.010 51.874 52.037 -0.256 0.000 1.039 125 A CB -0.095 18.691 19.000 -0.356 0.000 1.197 125 A HN 0.516 nan 8.150 nan 0.000 0.498 126 G N -0.600 108.088 108.800 -0.186 0.000 2.938 126 G HA2 0.594 4.522 3.960 -0.053 0.000 0.258 126 G HA3 0.594 4.522 3.960 -0.053 0.000 0.258 126 G C -0.423 174.281 174.900 -0.327 0.000 1.356 126 G CA -0.569 44.326 45.100 -0.341 0.000 1.052 126 G HN 0.444 nan 8.290 nan 0.000 0.550 127 H N -0.177 118.923 119.070 0.050 0.000 2.509 127 H HA 0.273 4.797 4.556 -0.054 0.000 0.359 127 H C -1.535 173.760 175.328 -0.055 0.000 1.253 127 H CA -1.983 54.060 56.048 -0.007 0.000 1.373 127 H CB 1.111 30.857 29.762 -0.025 0.000 1.555 127 H HN 0.186 nan 8.280 nan 0.000 0.586 128 P HA -0.047 nan 4.420 nan 0.000 0.230 128 P C 0.574 177.820 177.300 -0.090 0.000 1.158 128 P CA 0.925 64.007 63.100 -0.029 0.000 0.769 128 P CB 0.342 32.023 31.700 -0.031 0.000 0.807 129 E N -0.127 119.952 120.200 -0.202 0.000 2.371 129 E HA -0.062 4.257 4.350 -0.053 0.000 0.194 129 E C 1.557 178.062 176.600 -0.159 0.000 1.012 129 E CA 0.680 56.853 56.400 -0.377 0.000 0.860 129 E CB -0.513 28.503 29.700 -1.139 0.000 0.811 129 E HN 0.377 nan 8.360 nan 0.000 0.502 130 N N 0.253 118.936 118.700 -0.028 0.000 2.333 130 N HA -0.061 4.648 4.740 -0.053 0.000 0.178 130 N C 1.315 176.859 175.510 0.057 0.000 1.018 130 N CA 0.736 53.842 53.050 0.094 0.000 0.882 130 N CB 0.161 38.709 38.487 0.101 0.000 0.984 130 N HN 0.111 nan 8.380 nan 0.000 0.434 131 E N 0.564 120.775 120.200 0.018 0.000 2.072 131 E HA -0.079 4.240 4.350 -0.053 0.000 0.190 131 E C 1.892 178.504 176.600 0.019 0.000 0.982 131 E CA 0.552 56.964 56.400 0.020 0.000 0.803 131 E CB 0.053 29.758 29.700 0.007 0.000 0.755 131 E HN 0.221 nan 8.360 nan 0.000 0.453 132 R N 0.291 120.792 120.500 0.001 0.000 2.152 132 R HA -0.114 4.194 4.340 -0.053 0.000 0.232 132 R C 2.082 178.403 176.300 0.034 0.000 1.117 132 R CA 1.098 57.200 56.100 0.004 0.000 0.981 132 R CB -0.274 30.013 30.300 -0.022 0.000 0.870 132 R HN 0.211 nan 8.270 nan 0.000 0.451 133 C N 0.478 119.814 119.300 0.061 0.000 2.442 133 C HA -0.114 4.315 4.460 -0.053 0.000 0.279 133 C C 2.359 177.407 174.990 0.096 0.000 1.237 133 C CA 1.319 60.401 59.018 0.107 0.000 1.722 133 C CB -0.818 27.016 27.740 0.157 0.000 2.056 133 C HN 0.668 nan 8.230 nan 0.000 0.469 134 D N 0.491 120.942 120.400 0.085 0.000 2.133 134 D HA -0.186 4.423 4.640 -0.053 0.000 0.195 134 D C 2.073 178.405 176.300 0.054 0.000 0.997 134 D CA 1.688 55.732 54.000 0.073 0.000 0.840 134 D CB -0.420 40.420 40.800 0.067 0.000 0.947 134 D HN 0.522 nan 8.370 nan 0.000 0.452 135 E N -0.585 119.640 120.200 0.042 0.000 2.085 135 E HA -0.164 4.154 4.350 -0.053 0.000 0.194 135 E C 2.361 178.974 176.600 0.022 0.000 0.994 135 E CA 0.861 57.277 56.400 0.027 0.000 0.801 135 E CB -0.112 29.599 29.700 0.018 0.000 0.743 135 E HN 0.441 nan 8.360 nan 0.000 0.453 136 L N -0.052 121.187 121.223 0.028 0.000 2.131 136 L HA -0.075 4.233 4.340 -0.053 0.000 0.206 136 L C 2.577 179.452 176.870 0.008 0.000 1.087 136 L CA 0.704 55.551 54.840 0.012 0.000 0.767 136 L CB -0.379 41.693 42.059 0.022 0.000 0.917 136 L HN 0.076 nan 8.230 nan 0.000 0.441 137 A N 0.399 123.245 122.820 0.042 0.000 1.892 137 A HA -0.252 4.037 4.320 -0.053 0.000 0.218 137 A C 2.400 180.006 177.584 0.036 0.000 1.188 137 A CA 1.801 53.873 52.037 0.059 0.000 0.631 137 A CB -0.507 18.550 19.000 0.095 0.000 0.822 137 A HN 0.304 nan 8.150 nan 0.000 0.447 138 R N -0.853 119.665 120.500 0.031 0.000 2.070 138 R HA -0.078 4.231 4.340 -0.053 0.000 0.232 138 R C 2.605 178.909 176.300 0.007 0.000 1.138 138 R CA 1.323 57.435 56.100 0.021 0.000 0.936 138 R CB -0.594 29.719 30.300 0.022 0.000 0.839 138 R HN 0.506 nan 8.270 nan 0.000 0.429 139 A N 1.237 124.056 122.820 -0.001 0.000 1.917 139 A HA -0.232 4.056 4.320 -0.053 0.000 0.219 139 A C 2.368 179.938 177.584 -0.023 0.000 1.182 139 A CA 2.046 54.076 52.037 -0.012 0.000 0.633 139 A CB -0.837 18.153 19.000 -0.016 0.000 0.819 139 A HN 0.481 nan 8.150 nan 0.000 0.448 140 A N -0.180 122.621 122.820 -0.032 0.000 1.865 140 A HA 0.109 4.397 4.320 -0.053 0.000 0.217 140 A C 2.551 180.118 177.584 -0.028 0.000 1.191 140 A CA 2.402 54.407 52.037 -0.053 0.000 0.623 140 A CB -1.222 17.721 19.000 -0.096 0.000 0.826 140 A HN 1.259 nan 8.150 nan 0.000 0.444 141 A N -1.353 121.466 122.820 -0.002 0.000 1.986 141 A HA -0.137 4.151 4.320 -0.053 0.000 0.220 141 A C 1.893 179.477 177.584 -0.000 0.000 1.171 141 A CA 1.910 53.954 52.037 0.012 0.000 0.640 141 A CB -0.462 18.551 19.000 0.022 0.000 0.811 141 A HN 0.415 nan 8.150 nan 0.000 0.451 142 M N -0.361 119.234 119.600 -0.007 0.000 2.691 142 M HA 0.099 4.548 4.480 -0.053 0.000 0.227 142 M C 0.449 176.739 176.300 -0.016 0.000 1.120 142 M CA 0.473 55.767 55.300 -0.009 0.000 1.034 142 M CB -1.259 31.336 32.600 -0.008 0.000 1.675 142 M HN 0.600 nan 8.290 nan 0.000 0.514 143 N N 0.966 119.653 118.700 -0.023 0.000 2.926 143 N HA 0.104 4.812 4.740 -0.053 0.000 0.201 143 N C -2.905 172.577 175.510 -0.046 0.000 1.419 143 N CA -0.559 52.472 53.050 -0.031 0.000 0.838 143 N CB 1.436 39.903 38.487 -0.033 0.000 1.534 143 N HN -0.086 nan 8.380 nan 0.000 0.569 144 P HA 0.118 nan 4.420 nan 0.000 0.267 144 P C 0.627 177.879 177.300 -0.079 0.000 1.205 144 P CA 0.275 63.339 63.100 -0.060 0.000 0.765 144 P CB 1.173 32.859 31.700 -0.024 0.000 0.828 145 T N -0.202 114.271 114.554 -0.135 0.000 3.004 145 T HA 0.300 4.618 4.350 -0.053 0.000 0.266 145 T C 0.579 175.192 174.700 -0.146 0.000 0.986 145 T CA -0.036 61.993 62.100 -0.118 0.000 0.902 145 T CB -0.018 68.788 68.868 -0.105 0.000 1.118 145 T HN 0.171 nan 8.240 nan 0.000 0.522 146 L N 0.463 121.536 121.223 -0.250 0.000 2.271 146 L HA 0.687 4.995 4.340 -0.053 0.000 0.265 146 L C -0.422 176.388 176.870 -0.101 0.000 1.013 146 L CA -1.160 53.517 54.840 -0.271 0.000 0.820 146 L CB 2.174 43.846 42.059 -0.646 0.000 1.352 146 L HN 0.089 nan 8.230 nan 0.000 0.443 147 E N 0.856 121.097 120.200 0.068 0.000 2.199 147 E HA 0.125 4.443 4.350 -0.053 0.000 0.265 147 E C -1.651 175.181 176.600 0.386 0.000 0.882 147 E CA -0.654 55.871 56.400 0.209 0.000 0.759 147 E CB 1.848 31.618 29.700 0.117 0.000 1.148 147 E HN 0.427 nan 8.360 nan 0.000 0.412 148 D N 3.486 124.100 120.400 0.357 0.000 2.393 148 D HA 0.098 4.707 4.640 -0.053 0.000 0.232 148 D C 0.613 176.988 176.300 0.125 0.000 1.192 148 D CA 0.079 54.162 54.000 0.137 0.000 0.882 148 D CB 1.079 41.789 40.800 -0.150 0.000 1.038 148 D HN 0.323 nan 8.370 nan 0.000 0.499 149 T N 2.671 117.288 114.554 0.106 0.000 2.520 149 T HA -0.095 4.224 4.350 -0.053 0.000 0.258 149 T C 1.805 176.541 174.700 0.061 0.000 1.125 149 T CA 1.603 63.749 62.100 0.077 0.000 1.206 149 T CB -0.647 68.254 68.868 0.055 0.000 0.864 149 T HN 0.612 nan 8.240 nan 0.000 0.400 150 G N 0.423 109.238 108.800 0.026 0.000 2.663 150 G HA2 -0.172 3.756 3.960 -0.053 0.000 0.212 150 G HA3 -0.172 3.756 3.960 -0.053 0.000 0.212 150 G C 0.293 175.206 174.900 0.022 0.000 1.142 150 G CA 0.166 45.266 45.100 0.001 0.000 0.762 150 G HN 0.668 nan 8.290 nan 0.000 0.551 151 Y N 0.726 120.998 120.300 -0.046 0.000 2.359 151 Y HA 0.441 4.961 4.550 -0.050 0.000 0.330 151 Y C 0.118 176.002 175.900 -0.027 0.000 1.143 151 Y CA -0.571 57.503 58.100 -0.043 0.000 1.318 151 Y CB 0.679 39.116 38.460 -0.038 0.000 1.234 151 Y HN 0.213 nan 8.280 nan 0.000 0.522 152 Q N 4.191 123.370 119.800 -1.034 0.000 2.281 152 Q HA 0.236 4.544 4.340 -0.053 0.000 0.263 152 Q C 0.274 175.790 176.000 -0.807 0.000 0.989 152 Q CA -0.685 54.656 55.803 -0.771 0.000 0.852 152 Q CB 2.021 30.559 28.738 -0.333 0.000 1.337 152 Q HN 0.680 nan 8.270 nan 0.000 0.418 153 V N -0.483 119.057 119.914 -0.623 0.000 2.568 153 V HA -0.243 3.845 4.120 -0.053 0.000 0.253 153 V C 0.746 176.740 176.094 -0.166 0.000 1.072 153 V CA 1.538 63.677 62.300 -0.268 0.000 1.084 153 V CB -0.767 30.988 31.823 -0.113 0.000 0.676 153 V HN 0.616 nan 8.190 nan 0.000 0.469 154 E N 0.578 120.666 120.200 -0.187 0.000 4.395 154 E HA 0.249 4.567 4.350 -0.053 0.000 0.464 154 E C 0.869 177.405 176.600 -0.106 0.000 1.522 154 E CA 0.075 56.398 56.400 -0.129 0.000 2.845 154 E CB -0.559 29.063 29.700 -0.130 0.000 1.408 154 E HN 0.135 nan 8.360 nan 0.000 0.692 155 V N 0.000 119.861 119.914 -0.089 0.000 2.409 155 V HA 0.000 4.088 4.120 -0.053 0.000 0.244 155 V CA 0.000 62.258 62.300 -0.070 0.000 1.235 155 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556