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 2qko_1_A DATA FIRST_RESID 5 DATA SEQUENCE PERRAALVNA AIEVLAREGA RGLTFRAVDV EANVPKGTAS NYFPSRDDLF DATA SEQUENCE DQVGKRIHER LXXXXXXXXX XXXXXXNLEL AIEYXQGLFG RITRDRTGYL DATA SEQUENCE ALQELRLEAV RRPELRTTLT RTISENLKRD IGFHLDSGLP GDRSTVLXLY DATA SEQUENCE LAXNALIVEH LTLPGVLEGV DTERLVADLV TRAVATPDA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.323 177.300 0.038 0.000 1.155 5 P CA 0.000 63.144 63.100 0.073 0.000 0.800 5 P CB 0.000 31.729 31.700 0.048 0.000 0.726 6 E N 0.552 120.764 120.200 0.020 0.000 2.216 6 E HA 0.131 4.481 4.350 -0.000 0.000 0.192 6 E C 1.942 178.515 176.600 -0.046 0.000 0.973 6 E CA 0.521 56.917 56.400 -0.007 0.000 0.851 6 E CB 0.285 29.983 29.700 -0.003 0.000 0.804 6 E HN 0.324 nan 8.360 nan 0.000 0.477 7 R N 0.883 121.346 120.500 -0.061 0.000 2.127 7 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 7 R C 2.426 178.506 176.300 -0.367 0.000 1.134 7 R CA 1.133 57.135 56.100 -0.164 0.000 0.975 7 R CB -0.209 30.024 30.300 -0.110 0.000 0.865 7 R HN 0.057 nan 8.270 nan 0.000 0.447 8 R N 0.578 120.856 120.500 -0.370 0.000 2.066 8 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 8 R C 2.153 178.392 176.300 -0.102 0.000 1.131 8 R CA 1.498 57.377 56.100 -0.369 0.000 0.955 8 R CB -0.207 30.050 30.300 -0.071 0.000 0.851 8 R HN 0.194 nan 8.270 nan 0.000 0.432 9 A N 0.820 123.611 122.820 -0.049 0.000 1.902 9 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 9 A C 2.361 179.927 177.584 -0.030 0.000 1.181 9 A CA 1.630 53.659 52.037 -0.012 0.000 0.623 9 A CB -0.756 18.241 19.000 -0.005 0.000 0.818 9 A HN 0.544 nan 8.150 nan 0.000 0.443 10 A N -0.320 122.465 122.820 -0.058 0.000 1.940 10 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 10 A C 2.136 179.688 177.584 -0.054 0.000 1.176 10 A CA 1.586 53.589 52.037 -0.058 0.000 0.631 10 A CB -0.541 18.417 19.000 -0.070 0.000 0.814 10 A HN 0.493 nan 8.150 nan 0.000 0.446 11 L N -0.896 120.286 121.223 -0.069 0.000 2.179 11 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 11 L C 2.419 179.308 176.870 0.032 0.000 1.096 11 L CA 0.561 55.396 54.840 -0.008 0.000 0.779 11 L CB -0.374 41.691 42.059 0.010 0.000 0.922 11 L HN 0.229 nan 8.230 nan 0.000 0.443 12 V N 0.098 120.036 119.914 0.040 0.000 2.427 12 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 12 V C 2.155 178.226 176.094 -0.038 0.000 1.051 12 V CA 1.666 63.967 62.300 0.002 0.000 1.048 12 V CB -0.628 31.217 31.823 0.037 0.000 0.666 12 V HN 0.449 nan 8.190 nan 0.000 0.456 13 N N 0.818 119.500 118.700 -0.030 0.000 2.084 13 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 13 N C 1.911 177.394 175.510 -0.045 0.000 1.030 13 N CA 1.750 54.776 53.050 -0.039 0.000 0.849 13 N CB -0.699 37.768 38.487 -0.034 0.000 1.012 13 N HN 0.450 nan 8.380 nan 0.000 0.423 14 A N 0.677 123.474 122.820 -0.039 0.000 1.917 14 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 14 A C 2.302 179.852 177.584 -0.057 0.000 1.182 14 A CA 2.195 54.210 52.037 -0.038 0.000 0.633 14 A CB -1.050 17.936 19.000 -0.023 0.000 0.819 14 A HN 0.347 nan 8.150 nan 0.000 0.448 15 A N -0.372 122.398 122.820 -0.082 0.000 1.902 15 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 15 A C 2.122 179.628 177.584 -0.130 0.000 1.181 15 A CA 1.513 53.464 52.037 -0.144 0.000 0.623 15 A CB -0.562 18.300 19.000 -0.229 0.000 0.818 15 A HN 0.498 nan 8.150 nan 0.000 0.443 16 I N -0.431 120.081 120.570 -0.096 0.000 2.286 16 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 16 I C 2.471 178.552 176.117 -0.060 0.000 1.115 16 I CA 1.132 62.388 61.300 -0.074 0.000 1.392 16 I CB -0.215 37.748 38.000 -0.062 0.000 1.065 16 I HN 0.293 nan 8.210 nan 0.000 0.418 17 E N 0.354 120.520 120.200 -0.055 0.000 2.077 17 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 17 E C 2.428 179.003 176.600 -0.042 0.000 0.989 17 E CA 1.192 57.566 56.400 -0.044 0.000 0.800 17 E CB -0.306 29.371 29.700 -0.038 0.000 0.746 17 E HN 0.318 nan 8.360 nan 0.000 0.452 18 V N 1.456 121.338 119.914 -0.054 0.000 2.427 18 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 18 V C 2.533 178.598 176.094 -0.048 0.000 1.051 18 V CA 1.188 63.456 62.300 -0.052 0.000 1.048 18 V CB -0.464 31.317 31.823 -0.069 0.000 0.666 18 V HN 0.168 nan 8.190 nan 0.000 0.456 19 L N 0.070 121.258 121.223 -0.059 0.000 2.027 19 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 19 L C 2.703 179.570 176.870 -0.006 0.000 1.074 19 L CA 1.674 56.497 54.840 -0.028 0.000 0.745 19 L CB -0.704 41.339 42.059 -0.028 0.000 0.898 19 L HN 0.341 nan 8.230 nan 0.000 0.433 20 A N -0.255 122.557 122.820 -0.014 0.000 1.972 20 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 20 A C 2.362 179.942 177.584 -0.007 0.000 1.169 20 A CA 1.453 53.487 52.037 -0.006 0.000 0.635 20 A CB -0.374 18.618 19.000 -0.014 0.000 0.810 20 A HN 0.343 nan 8.150 nan 0.000 0.446 21 R N -1.789 118.703 120.500 -0.013 0.000 2.112 21 R HA 0.064 4.404 4.340 -0.000 0.000 0.216 21 R C 1.891 178.186 176.300 -0.008 0.000 1.080 21 R CA 1.351 57.444 56.100 -0.012 0.000 0.996 21 R CB 0.004 30.294 30.300 -0.016 0.000 0.902 21 R HN 0.487 nan 8.270 nan 0.000 0.449 22 E N -1.161 119.035 120.200 -0.007 0.000 2.354 22 E HA 0.218 4.568 4.350 -0.000 0.000 0.203 22 E C 0.079 176.683 176.600 0.008 0.000 0.841 22 E CA 0.835 57.234 56.400 -0.002 0.000 1.046 22 E CB 1.306 31.002 29.700 -0.007 0.000 1.040 22 E HN 0.313 nan 8.360 nan 0.000 0.504 23 G N -0.610 108.200 108.800 0.016 0.000 2.371 23 G HA2 0.119 4.079 3.960 -0.000 0.000 0.663 23 G HA3 0.119 4.079 3.960 -0.000 0.000 0.663 23 G C 0.576 175.521 174.900 0.075 0.000 1.311 23 G CA -0.088 45.035 45.100 0.037 0.000 0.985 23 G HN 0.350 nan 8.290 nan 0.000 0.566 24 A N -0.534 122.355 122.820 0.115 0.000 1.877 24 A HA 0.270 4.590 4.320 -0.000 0.000 0.216 24 A C 2.882 180.595 177.584 0.215 0.000 1.186 24 A CA 3.693 55.871 52.037 0.234 0.000 0.620 24 A CB -1.102 17.965 19.000 0.113 0.000 0.822 24 A HN 2.315 nan 8.150 nan 0.000 0.443 25 R N -0.724 119.827 120.500 0.086 0.000 2.120 25 R HA 0.028 4.368 4.340 -0.000 0.000 0.234 25 R C 2.484 178.810 176.300 0.044 0.000 1.123 25 R CA 1.943 58.074 56.100 0.052 0.000 0.975 25 R CB -2.051 28.258 30.300 0.016 0.000 0.866 25 R HN 0.743 nan 8.270 nan 0.000 0.446 26 G N 0.269 109.091 108.800 0.036 0.000 2.448 26 G HA2 0.062 4.022 3.960 -0.000 0.000 0.219 26 G HA3 0.062 4.022 3.960 -0.000 0.000 0.219 26 G C 0.775 175.669 174.900 -0.009 0.000 1.127 26 G CA 0.387 45.493 45.100 0.011 0.000 0.766 26 G HN 0.475 nan 8.290 nan 0.000 0.552 27 L N 1.712 122.933 121.223 -0.004 0.000 2.500 27 L HA 0.504 4.844 4.340 -0.000 0.000 0.272 27 L C 0.159 176.948 176.870 -0.135 0.000 1.149 27 L CA 0.538 55.310 54.840 -0.114 0.000 0.897 27 L CB 0.629 42.516 42.059 -0.285 0.000 1.178 27 L HN -0.000 nan 8.230 nan 0.000 0.473 28 T N 3.450 117.910 114.554 -0.157 0.000 2.821 28 T HA 0.337 4.687 4.350 -0.000 0.000 0.306 28 T C 0.977 175.616 174.700 -0.102 0.000 1.313 28 T CA -0.471 61.514 62.100 -0.192 0.000 1.012 28 T CB 0.474 69.291 68.868 -0.085 0.000 1.298 28 T HN 0.383 nan 8.240 nan 0.000 0.502 29 F N 0.930 120.880 119.950 -0.001 0.000 2.171 29 F HA -0.044 4.483 4.527 -0.000 0.000 0.300 29 F C 2.640 178.452 175.800 0.020 0.000 1.090 29 F CA 0.633 58.645 58.000 0.021 0.000 1.293 29 F CB 0.028 39.062 39.000 0.055 0.000 1.013 29 F HN 0.383 nan 8.300 nan 0.000 0.486 30 R N 0.516 121.130 120.500 0.189 0.000 2.080 30 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 30 R C 2.482 178.825 176.300 0.071 0.000 1.137 30 R CA 1.423 57.588 56.100 0.108 0.000 0.943 30 R CB -0.860 29.484 30.300 0.073 0.000 0.846 30 R HN 0.259 nan 8.270 nan 0.000 0.431 31 A N 0.704 123.550 122.820 0.044 0.000 1.969 31 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 31 A C 2.379 179.974 177.584 0.019 0.000 1.169 31 A CA 1.127 53.175 52.037 0.018 0.000 0.635 31 A CB -0.391 18.605 19.000 -0.006 0.000 0.810 31 A HN 0.119 nan 8.150 nan 0.000 0.445 32 V N 0.579 120.516 119.914 0.038 0.000 2.343 32 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 32 V C 2.172 178.297 176.094 0.051 0.000 1.051 32 V CA 2.266 64.591 62.300 0.041 0.000 1.036 32 V CB -0.701 31.172 31.823 0.084 0.000 0.654 32 V HN 0.508 nan 8.190 nan 0.000 0.451 33 D N 0.061 120.504 120.400 0.072 0.000 2.084 33 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 33 D C 2.248 178.565 176.300 0.029 0.000 0.985 33 D CA 1.415 55.447 54.000 0.052 0.000 0.826 33 D CB -0.346 40.490 40.800 0.060 0.000 0.978 33 D HN 0.298 nan 8.370 nan 0.000 0.456 34 V N 1.145 121.076 119.914 0.028 0.000 2.278 34 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 34 V C 2.432 178.530 176.094 0.007 0.000 1.062 34 V CA 2.046 64.356 62.300 0.016 0.000 1.038 34 V CB -0.464 31.368 31.823 0.015 0.000 0.646 34 V HN 0.136 nan 8.190 nan 0.000 0.447 35 E N 0.402 120.604 120.200 0.004 0.000 2.208 35 E HA 0.066 4.416 4.350 -0.000 0.000 0.193 35 E C 1.041 177.637 176.600 -0.007 0.000 0.988 35 E CA 0.721 57.118 56.400 -0.005 0.000 0.828 35 E CB -0.210 29.482 29.700 -0.013 0.000 0.763 35 E HN 0.666 nan 8.360 nan 0.000 0.478 36 A N 0.395 123.215 122.820 -0.001 0.000 2.366 36 A HA 0.184 4.504 4.320 -0.000 0.000 0.249 36 A C 0.517 178.094 177.584 -0.011 0.000 1.084 36 A CA -0.007 52.026 52.037 -0.007 0.000 0.794 36 A CB 0.185 19.185 19.000 -0.000 0.000 1.034 36 A HN 0.299 nan 8.150 nan 0.000 0.491 37 N N -0.469 118.219 118.700 -0.020 0.000 2.459 37 N HA 0.025 4.765 4.740 -0.000 0.000 0.181 37 N C -0.016 175.485 175.510 -0.016 0.000 1.046 37 N CA 0.853 53.892 53.050 -0.019 0.000 0.904 37 N CB 0.211 38.683 38.487 -0.025 0.000 0.964 37 N HN 0.339 nan 8.380 nan 0.000 0.444 38 V N 1.883 121.786 119.914 -0.017 0.000 2.276 38 V HA 0.363 4.483 4.120 -0.000 0.000 0.268 38 V C -2.341 173.754 176.094 0.001 0.000 1.032 38 V CA -1.866 60.429 62.300 -0.008 0.000 0.810 38 V CB 1.548 33.365 31.823 -0.009 0.000 1.060 38 V HN -0.032 nan 8.190 nan 0.000 0.446 39 P HA 0.230 nan 4.420 nan 0.000 0.255 39 P C 1.157 178.466 177.300 0.015 0.000 1.357 39 P CA 0.663 63.770 63.100 0.012 0.000 0.839 39 P CB 0.251 31.956 31.700 0.008 0.000 1.356 40 K N 0.539 120.947 120.400 0.014 0.000 1.967 40 K HA 0.173 4.493 4.320 -0.000 0.000 0.212 40 K C 1.651 178.261 176.600 0.018 0.000 1.044 40 K CA 1.723 58.018 56.287 0.014 0.000 0.942 40 K CB -1.522 30.984 32.500 0.010 0.000 0.726 40 K HN 0.305 nan 8.250 nan 0.000 0.440 41 G N -1.427 107.384 108.800 0.018 0.000 5.473 41 G HA2 0.228 4.188 3.960 -0.000 0.000 0.206 41 G HA3 0.228 4.188 3.960 -0.000 0.000 0.206 41 G C 0.816 175.721 174.900 0.008 0.000 0.904 41 G CA 0.686 45.797 45.100 0.018 0.000 0.697 41 G HN 0.311 nan 8.290 nan 0.000 0.279 42 T N 0.845 115.412 114.554 0.022 0.000 2.857 42 T HA 0.079 4.429 4.350 -0.000 0.000 0.266 42 T C 2.772 177.495 174.700 0.039 0.000 1.048 42 T CA 1.739 63.864 62.100 0.042 0.000 1.139 42 T CB 0.013 68.912 68.868 0.050 0.000 0.874 42 T HN 0.547 nan 8.240 nan 0.000 0.455 43 A N 1.288 124.123 122.820 0.025 0.000 1.908 43 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 43 A C 2.555 179.995 177.584 -0.241 0.000 1.181 43 A CA 2.047 54.113 52.037 0.048 0.000 0.627 43 A CB -1.086 18.017 19.000 0.172 0.000 0.818 43 A HN 0.431 nan 8.150 nan 0.000 0.445 44 S N -0.244 115.179 115.700 -0.462 0.000 2.447 44 S HA -0.104 4.365 4.470 -0.000 0.000 0.233 44 S C 1.557 175.960 174.600 -0.330 0.000 1.006 44 S CA 1.167 58.964 58.200 -0.671 0.000 0.957 44 S CB -0.516 62.450 63.200 -0.390 0.000 0.773 44 S HN 0.659 nan 8.310 nan 0.000 0.507 45 N N -0.413 118.165 118.700 -0.202 0.000 2.424 45 N HA 0.087 4.827 4.740 -0.000 0.000 0.178 45 N C 0.589 175.928 175.510 -0.285 0.000 1.060 45 N CA 0.589 53.527 53.050 -0.186 0.000 0.901 45 N CB -0.132 38.276 38.487 -0.131 0.000 0.979 45 N HN 0.490 nan 8.380 nan 0.000 0.451 46 Y N -0.980 119.081 120.300 -0.398 0.000 2.481 46 Y HA 0.282 4.832 4.550 0.000 0.000 0.258 46 Y C -0.274 175.057 175.900 -0.949 0.000 1.103 46 Y CA 0.074 57.761 58.100 -0.689 0.000 1.287 46 Y CB 0.497 38.410 38.460 -0.910 0.000 1.108 46 Y HN -0.193 nan 8.280 nan 0.000 0.529 47 F N -0.389 119.553 119.950 -0.013 0.000 2.579 47 F HA 0.352 4.879 4.527 -0.000 0.000 0.325 47 F C -1.960 173.838 175.800 -0.003 0.000 1.162 47 F CA -2.415 55.606 58.000 0.036 0.000 0.946 47 F CB 1.478 40.577 39.000 0.166 0.000 1.211 47 F HN -0.223 nan 8.300 nan 0.000 0.447 48 P HA -0.089 nan 4.420 nan 0.000 0.218 48 P C -0.146 177.300 177.300 0.243 0.000 1.148 48 P CA 1.159 64.345 63.100 0.143 0.000 0.822 48 P CB 0.241 32.012 31.700 0.117 0.000 0.784 49 S N -3.376 112.547 115.700 0.373 0.000 2.579 49 S HA 0.408 4.878 4.470 -0.000 0.000 0.272 49 S C 0.605 175.478 174.600 0.456 0.000 1.141 49 S CA -0.985 57.453 58.200 0.397 0.000 0.843 49 S CB 1.937 65.269 63.200 0.220 0.000 1.122 49 S HN -0.175 nan 8.310 nan 0.000 0.468 50 R N 0.342 120.941 120.500 0.165 0.000 2.127 50 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 50 R C 1.319 177.709 176.300 0.149 0.000 1.134 50 R CA 2.008 58.014 56.100 -0.158 0.000 0.975 50 R CB -0.540 29.586 30.300 -0.290 0.000 0.865 50 R HN 0.833 nan 8.270 nan 0.000 0.447 51 D N 0.129 120.626 120.400 0.162 0.000 2.144 51 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 51 D C 1.378 177.790 176.300 0.186 0.000 0.984 51 D CA 1.512 55.610 54.000 0.163 0.000 0.834 51 D CB -0.113 40.742 40.800 0.092 0.000 0.955 51 D HN 0.278 nan 8.370 nan 0.000 0.465 52 D N -1.424 119.092 120.400 0.194 0.000 2.249 52 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 52 D C 1.960 178.343 176.300 0.138 0.000 0.962 52 D CA 0.223 54.341 54.000 0.196 0.000 0.860 52 D CB -0.046 40.904 40.800 0.250 0.000 0.955 52 D HN 0.152 nan 8.370 nan 0.000 0.505 53 L N -0.211 121.030 121.223 0.030 0.000 1.970 53 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 53 L C 1.756 178.452 176.870 -0.289 0.000 1.071 53 L CA 1.785 56.387 54.840 -0.396 0.000 0.751 53 L CB -1.126 40.672 42.059 -0.435 0.000 0.889 53 L HN 0.049 nan 8.230 nan 0.000 0.432 54 F N 0.319 120.185 119.950 -0.140 0.000 2.154 54 F HA -0.271 4.256 4.527 0.000 0.000 0.301 54 F C 2.373 178.142 175.800 -0.050 0.000 1.087 54 F CA 1.927 59.872 58.000 -0.091 0.000 1.274 54 F CB -0.746 38.213 39.000 -0.068 0.000 1.009 54 F HN 0.232 nan 8.300 nan 0.000 0.485 55 D N -0.157 120.339 120.400 0.160 0.000 2.097 55 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 55 D C 2.518 178.866 176.300 0.081 0.000 0.989 55 D CA 1.801 55.868 54.000 0.112 0.000 0.827 55 D CB -0.645 40.222 40.800 0.112 0.000 0.966 55 D HN 0.346 nan 8.370 nan 0.000 0.456 56 Q N 0.318 120.156 119.800 0.064 0.000 2.014 56 Q HA -0.172 4.168 4.340 -0.000 0.000 0.207 56 Q C 2.569 178.593 176.000 0.039 0.000 0.993 56 Q CA 2.297 58.147 55.803 0.079 0.000 0.850 56 Q CB -1.312 27.497 28.738 0.118 0.000 0.916 56 Q HN 0.287 nan 8.270 nan 0.000 0.417 57 V N 0.841 120.740 119.914 -0.023 0.000 2.332 57 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 57 V C 2.701 178.821 176.094 0.043 0.000 1.055 57 V CA 1.906 64.199 62.300 -0.012 0.000 1.038 57 V CB -1.425 30.355 31.823 -0.072 0.000 0.651 57 V HN 0.778 nan 8.190 nan 0.000 0.450 58 G N -0.056 108.784 108.800 0.066 0.000 2.469 58 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.220 58 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.220 58 G C 1.745 176.684 174.900 0.065 0.000 1.136 58 G CA 1.627 46.776 45.100 0.082 0.000 0.759 58 G HN 0.611 nan 8.290 nan 0.000 0.562 59 K N -0.356 120.079 120.400 0.059 0.000 2.314 59 K HA 0.426 4.746 4.320 -0.000 0.000 0.198 59 K C 2.424 179.056 176.600 0.053 0.000 1.045 59 K CA 1.429 57.745 56.287 0.048 0.000 0.988 59 K CB -0.545 31.986 32.500 0.053 0.000 0.783 59 K HN 0.578 nan 8.250 nan 0.000 0.484 60 R N 0.012 120.549 120.500 0.061 0.000 2.254 60 R HA 0.409 4.749 4.340 -0.000 0.000 0.193 60 R C 2.066 178.410 176.300 0.074 0.000 0.929 60 R CA 0.796 56.932 56.100 0.060 0.000 1.038 60 R CB -0.746 29.583 30.300 0.048 0.000 1.009 60 R HN 0.415 nan 8.270 nan 0.000 0.512 61 I N 0.837 121.465 120.570 0.098 0.000 2.264 61 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 61 I C 1.625 177.802 176.117 0.099 0.000 1.111 61 I CA 1.638 62.996 61.300 0.096 0.000 1.382 61 I CB -0.223 37.851 38.000 0.123 0.000 1.060 61 I HN 0.508 nan 8.210 nan 0.000 0.418 62 H N 0.698 119.773 119.070 0.009 0.000 2.567 62 H HA 0.092 4.648 4.556 0.000 0.000 0.276 62 H C 2.097 177.423 175.328 -0.003 0.000 1.016 62 H CA 1.185 57.241 56.048 0.013 0.000 1.186 62 H CB -0.306 29.480 29.762 0.039 0.000 1.351 62 H HN 0.608 nan 8.280 nan 0.000 0.605 63 E N 0.660 120.905 120.200 0.076 0.000 2.371 63 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 63 E C 2.008 178.592 176.600 -0.026 0.000 1.012 63 E CA 0.696 57.113 56.400 0.027 0.000 0.860 63 E CB -0.139 29.578 29.700 0.029 0.000 0.811 63 E HN 0.441 nan 8.360 nan 0.000 0.502 64 R N -1.223 119.239 120.500 -0.064 0.000 2.308 64 R HA 0.407 4.747 4.340 -0.000 0.000 0.202 64 R C 1.146 177.308 176.300 -0.229 0.000 0.898 64 R CA 0.708 56.735 56.100 -0.121 0.000 1.046 64 R CB 0.150 30.383 30.300 -0.113 0.000 1.026 64 R HN 0.437 nan 8.270 nan 0.000 0.512 82 L N 2.140 123.381 121.223 0.030 0.000 2.341 82 L HA 0.304 4.644 4.340 -0.000 0.000 0.214 82 L C 1.534 178.435 176.870 0.053 0.000 1.115 82 L CA 1.711 56.578 54.840 0.046 0.000 0.820 82 L CB -0.173 41.910 42.059 0.040 0.000 0.944 82 L HN 0.124 nan 8.230 nan 0.000 0.452 83 E N -0.654 119.572 120.200 0.044 0.000 2.110 83 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 83 E C 1.957 178.595 176.600 0.064 0.000 0.988 83 E CA 1.300 57.727 56.400 0.046 0.000 0.804 83 E CB -0.240 29.481 29.700 0.036 0.000 0.745 83 E HN 0.377 nan 8.360 nan 0.000 0.458 84 L N 0.870 122.135 121.223 0.069 0.000 2.095 84 L HA 0.064 4.404 4.340 -0.000 0.000 0.204 84 L C 2.175 179.125 176.870 0.133 0.000 1.080 84 L CA 1.720 56.615 54.840 0.092 0.000 0.759 84 L CB -0.771 41.333 42.059 0.075 0.000 0.914 84 L HN 0.021 nan 8.230 nan 0.000 0.439 85 A N 0.104 122.995 122.820 0.118 0.000 1.892 85 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 85 A C 2.291 179.980 177.584 0.175 0.000 1.188 85 A CA 2.354 54.481 52.037 0.150 0.000 0.631 85 A CB -0.905 18.178 19.000 0.137 0.000 0.822 85 A HN 0.507 nan 8.150 nan 0.000 0.447 86 I N -0.725 119.918 120.570 0.121 0.000 2.113 86 I HA -0.276 3.894 4.170 -0.000 0.000 0.238 86 I C 2.572 178.748 176.117 0.100 0.000 1.070 86 I CA 1.821 63.176 61.300 0.093 0.000 1.332 86 I CB -0.541 37.494 38.000 0.058 0.000 1.044 86 I HN 0.420 nan 8.210 nan 0.000 0.402 87 E N -0.215 120.044 120.200 0.100 0.000 2.130 87 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 87 E C 0.811 177.476 176.600 0.108 0.000 0.998 87 E CA 1.103 57.556 56.400 0.088 0.000 0.806 87 E CB -0.222 29.528 29.700 0.083 0.000 0.738 87 E HN 0.368 nan 8.360 nan 0.000 0.459 91 G N 1.141 109.909 108.800 -0.052 0.000 2.403 91 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 91 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 91 G C 1.240 176.049 174.900 -0.152 0.000 1.154 91 G CA 0.769 45.810 45.100 -0.097 0.000 0.784 91 G HN 0.121 nan 8.290 nan 0.000 0.538 92 L N -0.284 120.788 121.223 -0.252 0.000 2.141 92 L HA 0.192 4.532 4.340 -0.000 0.000 0.209 92 L C 2.259 179.107 176.870 -0.037 0.000 1.094 92 L CA 1.280 55.994 54.840 -0.211 0.000 0.763 92 L CB -0.439 41.433 42.059 -0.311 0.000 0.908 92 L HN 0.225 nan 8.230 nan 0.000 0.437 93 F N -0.438 119.425 119.950 -0.145 0.000 2.661 93 F HA 0.172 4.700 4.527 0.000 0.000 0.298 93 F C 1.901 177.624 175.800 -0.128 0.000 1.137 93 F CA 0.752 58.668 58.000 -0.141 0.000 1.454 93 F CB -0.334 38.575 39.000 -0.150 0.000 1.103 93 F HN 0.068 nan 8.300 nan 0.000 0.577 94 G N -0.145 108.566 108.800 -0.150 0.000 2.426 94 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.214 94 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.214 94 G C 1.691 176.488 174.900 -0.173 0.000 1.156 94 G CA -0.076 44.908 45.100 -0.195 0.000 0.802 94 G HN 0.287 nan 8.290 nan 0.000 0.534 95 R N 0.259 120.693 120.500 -0.110 0.000 2.339 95 R HA 0.218 4.558 4.340 -0.000 0.000 0.199 95 R C 2.063 178.356 176.300 -0.012 0.000 1.018 95 R CA -0.011 56.054 56.100 -0.058 0.000 1.036 95 R CB -0.271 30.003 30.300 -0.044 0.000 0.899 95 R HN 0.454 nan 8.270 nan 0.000 0.473 96 I N -0.011 120.522 120.570 -0.061 0.000 2.179 96 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 96 I C 1.156 177.309 176.117 0.060 0.000 1.088 96 I CA 1.538 62.855 61.300 0.028 0.000 1.357 96 I CB -0.048 37.765 38.000 -0.311 0.000 1.051 96 I HN 0.177 nan 8.210 nan 0.000 0.409 97 T N 0.769 115.307 114.554 -0.026 0.000 2.833 97 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 97 T C 1.921 176.620 174.700 -0.003 0.000 1.054 97 T CA 1.474 63.575 62.100 0.001 0.000 1.135 97 T CB -0.296 68.567 68.868 -0.009 0.000 0.869 97 T HN 0.409 nan 8.240 nan 0.000 0.466 98 R N 1.187 121.678 120.500 -0.015 0.000 2.057 98 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 98 R C 0.923 177.201 176.300 -0.038 0.000 1.136 98 R CA 1.589 57.672 56.100 -0.027 0.000 0.952 98 R CB -0.172 30.107 30.300 -0.036 0.000 0.848 98 R HN 0.201 nan 8.270 nan 0.000 0.430 99 D N 0.351 120.724 120.400 -0.045 0.000 2.332 99 D HA -0.031 4.609 4.640 -0.000 0.000 0.244 99 D C 1.328 177.580 176.300 -0.080 0.000 1.136 99 D CA 0.091 54.003 54.000 -0.147 0.000 0.884 99 D CB -0.001 40.609 40.800 -0.317 0.000 0.906 99 D HN 0.246 nan 8.370 nan 0.000 0.520 100 R N 0.167 120.692 120.500 0.041 0.000 2.159 100 R HA -0.245 4.095 4.340 -0.000 0.000 0.249 100 R C 1.469 177.791 176.300 0.037 0.000 1.136 100 R CA 1.986 58.133 56.100 0.078 0.000 0.951 100 R CB -0.527 29.787 30.300 0.023 0.000 0.876 100 R HN 0.056 nan 8.270 nan 0.000 0.440 101 T N -0.643 113.897 114.554 -0.024 0.000 2.746 101 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 101 T C 1.622 176.285 174.700 -0.062 0.000 1.039 101 T CA 1.387 63.465 62.100 -0.038 0.000 1.142 101 T CB -0.496 68.343 68.868 -0.047 0.000 0.866 101 T HN 0.657 nan 8.240 nan 0.000 0.444 102 G N -0.440 108.274 108.800 -0.143 0.000 2.402 102 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 102 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 102 G C 1.221 176.021 174.900 -0.167 0.000 1.162 102 G CA 0.399 45.376 45.100 -0.206 0.000 0.777 102 G HN 0.544 nan 8.290 nan 0.000 0.539 103 Y N 0.195 120.471 120.300 -0.041 0.000 2.263 103 Y HA 0.123 4.673 4.550 -0.000 0.000 0.292 103 Y C 2.732 178.620 175.900 -0.020 0.000 1.130 103 Y CA 0.210 58.288 58.100 -0.037 0.000 1.179 103 Y CB -0.064 38.374 38.460 -0.037 0.000 0.998 103 Y HN 0.057 nan 8.280 nan 0.000 0.532 104 L N -0.776 120.523 121.223 0.128 0.000 2.072 104 L HA -0.183 4.157 4.340 -0.000 0.000 0.205 104 L C 2.701 179.601 176.870 0.050 0.000 1.079 104 L CA 0.968 55.851 54.840 0.071 0.000 0.752 104 L CB -0.690 41.393 42.059 0.041 0.000 0.906 104 L HN 0.230 nan 8.230 nan 0.000 0.436 105 A N -0.059 122.779 122.820 0.030 0.000 1.933 105 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 105 A C 2.171 179.787 177.584 0.053 0.000 1.175 105 A CA 1.418 53.471 52.037 0.026 0.000 0.628 105 A CB -0.618 18.379 19.000 -0.005 0.000 0.814 105 A HN 0.317 nan 8.150 nan 0.000 0.444 106 L N -0.430 120.829 121.223 0.060 0.000 2.012 106 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 106 L C 2.397 179.322 176.870 0.092 0.000 1.073 106 L CA 2.324 57.218 54.840 0.090 0.000 0.748 106 L CB -0.813 41.311 42.059 0.108 0.000 0.891 106 L HN 0.351 nan 8.230 nan 0.000 0.431 107 Q N -0.073 119.776 119.800 0.083 0.000 2.061 107 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 107 Q C 2.158 178.192 176.000 0.057 0.000 0.984 107 Q CA 1.811 57.653 55.803 0.064 0.000 0.846 107 Q CB -0.478 28.290 28.738 0.050 0.000 0.902 107 Q HN 0.615 nan 8.270 nan 0.000 0.421 108 E N 0.461 120.696 120.200 0.060 0.000 2.085 108 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 108 E C 2.269 178.920 176.600 0.085 0.000 0.994 108 E CA 0.681 57.121 56.400 0.066 0.000 0.801 108 E CB -0.254 29.490 29.700 0.074 0.000 0.743 108 E HN 0.367 nan 8.360 nan 0.000 0.453 109 L N 0.353 121.639 121.223 0.105 0.000 2.046 109 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 109 L C 2.756 179.666 176.870 0.066 0.000 1.077 109 L CA 1.067 55.978 54.840 0.118 0.000 0.747 109 L CB -0.385 41.755 42.059 0.134 0.000 0.896 109 L HN 0.070 nan 8.230 nan 0.000 0.432 110 R N 0.053 120.592 120.500 0.064 0.000 2.096 110 R HA -0.185 4.155 4.340 -0.000 0.000 0.240 110 R C 2.298 178.610 176.300 0.020 0.000 1.139 110 R CA 1.440 57.569 56.100 0.048 0.000 0.952 110 R CB -0.445 29.889 30.300 0.056 0.000 0.854 110 R HN 0.335 nan 8.270 nan 0.000 0.436 111 L N -0.001 121.231 121.223 0.015 0.000 2.093 111 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 111 L C 2.435 179.283 176.870 -0.037 0.000 1.085 111 L CA 1.080 55.916 54.840 -0.006 0.000 0.755 111 L CB -0.302 41.757 42.059 0.000 0.000 0.904 111 L HN 0.143 nan 8.230 nan 0.000 0.435 112 E N 0.520 120.687 120.200 -0.056 0.000 2.204 112 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 112 E C 2.096 178.604 176.600 -0.152 0.000 0.989 112 E CA 1.164 57.474 56.400 -0.151 0.000 0.824 112 E CB -0.027 29.520 29.700 -0.254 0.000 0.756 112 E HN 0.358 nan 8.360 nan 0.000 0.477 113 A N 0.041 122.812 122.820 -0.082 0.000 1.940 113 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 113 A C 2.391 179.944 177.584 -0.052 0.000 1.176 113 A CA 1.610 53.613 52.037 -0.056 0.000 0.631 113 A CB -0.757 18.237 19.000 -0.010 0.000 0.814 113 A HN 0.199 nan 8.150 nan 0.000 0.446 114 V N -0.237 119.650 119.914 -0.044 0.000 2.469 114 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 114 V C 2.532 178.595 176.094 -0.052 0.000 1.064 114 V CA 2.345 64.623 62.300 -0.037 0.000 1.066 114 V CB -0.821 30.984 31.823 -0.029 0.000 0.667 114 V HN 0.559 nan 8.190 nan 0.000 0.461 115 R N -0.704 119.748 120.500 -0.080 0.000 2.223 115 R HA 0.202 4.542 4.340 -0.000 0.000 0.198 115 R C 0.707 176.943 176.300 -0.106 0.000 0.984 115 R CA 0.161 56.207 56.100 -0.091 0.000 1.018 115 R CB 0.230 30.463 30.300 -0.112 0.000 0.945 115 R HN 0.395 nan 8.270 nan 0.000 0.479 116 R N 0.885 121.309 120.500 -0.127 0.000 2.371 116 R HA 0.203 4.543 4.340 -0.000 0.000 0.312 116 R C -2.170 174.086 176.300 -0.073 0.000 0.980 116 R CA -1.813 54.213 56.100 -0.122 0.000 0.867 116 R CB 1.610 31.786 30.300 -0.206 0.000 1.163 116 R HN -0.090 nan 8.270 nan 0.000 0.492 117 P HA -0.156 nan 4.420 nan 0.000 0.219 117 P C 0.928 178.221 177.300 -0.012 0.000 1.150 117 P CA 0.895 63.980 63.100 -0.024 0.000 0.814 117 P CB 0.495 32.184 31.700 -0.017 0.000 0.787 118 E N -0.036 120.159 120.200 -0.009 0.000 2.072 118 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 118 E C 1.791 178.402 176.600 0.018 0.000 0.985 118 E CA 0.784 57.190 56.400 0.011 0.000 0.801 118 E CB -1.251 28.463 29.700 0.023 0.000 0.750 118 E HN 0.019 nan 8.360 nan 0.000 0.452 119 L N 0.855 122.083 121.223 0.007 0.000 2.046 119 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 119 L C 2.442 179.321 176.870 0.015 0.000 1.077 119 L CA 1.941 56.794 54.840 0.021 0.000 0.747 119 L CB -0.550 41.504 42.059 -0.009 0.000 0.896 119 L HN 0.078 nan 8.230 nan 0.000 0.432 120 R N -1.273 119.225 120.500 -0.003 0.000 2.091 120 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 120 R C 2.028 178.334 176.300 0.009 0.000 1.136 120 R CA 2.047 58.148 56.100 0.002 0.000 0.959 120 R CB -0.392 29.903 30.300 -0.007 0.000 0.856 120 R HN 0.447 nan 8.270 nan 0.000 0.437 121 T N -0.259 114.300 114.554 0.008 0.000 2.652 121 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 121 T C 1.751 176.457 174.700 0.011 0.000 1.039 121 T CA 1.957 64.062 62.100 0.009 0.000 1.153 121 T CB -0.410 68.464 68.868 0.011 0.000 0.863 121 T HN 0.361 nan 8.240 nan 0.000 0.428 122 T N 2.069 116.635 114.554 0.020 0.000 2.737 122 T HA 0.001 4.351 4.350 -0.000 0.000 0.265 122 T C 1.893 176.602 174.700 0.016 0.000 1.038 122 T CA 0.723 62.837 62.100 0.023 0.000 1.144 122 T CB -0.431 68.462 68.868 0.040 0.000 0.866 122 T HN 0.041 nan 8.240 nan 0.000 0.434 123 L N 1.014 122.252 121.223 0.025 0.000 2.056 123 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 123 L C 2.632 179.507 176.870 0.008 0.000 1.078 123 L CA 1.745 56.601 54.840 0.028 0.000 0.749 123 L CB -1.249 40.841 42.059 0.052 0.000 0.901 123 L HN 0.217 nan 8.230 nan 0.000 0.433 124 T N -0.366 114.194 114.554 0.009 0.000 2.635 124 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 124 T C 1.990 176.677 174.700 -0.021 0.000 1.040 124 T CA 1.710 63.810 62.100 -0.000 0.000 1.156 124 T CB -0.194 68.675 68.868 0.003 0.000 0.863 124 T HN 0.343 nan 8.240 nan 0.000 0.430 125 R N 0.526 121.013 120.500 -0.021 0.000 2.070 125 R HA -0.080 4.260 4.340 -0.000 0.000 0.233 125 R C 2.806 179.070 176.300 -0.060 0.000 1.137 125 R CA 1.754 57.835 56.100 -0.031 0.000 0.945 125 R CB -1.182 29.107 30.300 -0.018 0.000 0.845 125 R HN 0.351 nan 8.270 nan 0.000 0.430 126 T N 1.861 116.368 114.554 -0.078 0.000 2.635 126 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 126 T C 2.023 176.567 174.700 -0.259 0.000 1.040 126 T CA 1.615 63.619 62.100 -0.159 0.000 1.156 126 T CB -0.250 68.519 68.868 -0.164 0.000 0.863 126 T HN 0.166 nan 8.240 nan 0.000 0.430 127 I N 0.613 121.054 120.570 -0.215 0.000 2.252 127 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 127 I C 2.794 178.844 176.117 -0.112 0.000 1.102 127 I CA 0.849 62.055 61.300 -0.157 0.000 1.385 127 I CB -0.379 37.634 38.000 0.022 0.000 1.064 127 I HN 0.177 nan 8.210 nan 0.000 0.414 128 S N 0.323 115.969 115.700 -0.090 0.000 2.365 128 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 128 S C 1.912 176.464 174.600 -0.080 0.000 1.039 128 S CA 1.671 59.819 58.200 -0.086 0.000 1.033 128 S CB -0.259 62.907 63.200 -0.057 0.000 0.887 128 S HN 0.455 nan 8.310 nan 0.000 0.447 129 E N 0.783 120.940 120.200 -0.070 0.000 2.072 129 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 129 E C 2.137 178.713 176.600 -0.041 0.000 0.985 129 E CA 0.541 56.913 56.400 -0.048 0.000 0.801 129 E CB -0.183 29.493 29.700 -0.040 0.000 0.750 129 E HN 0.415 nan 8.360 nan 0.000 0.452 130 N N 0.860 119.524 118.700 -0.060 0.000 2.104 130 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 130 N C 2.008 177.517 175.510 -0.002 0.000 1.024 130 N CA 0.772 53.816 53.050 -0.011 0.000 0.853 130 N CB 0.017 38.504 38.487 -0.000 0.000 1.008 130 N HN 0.075 nan 8.380 nan 0.000 0.424 131 L N 2.261 123.444 121.223 -0.067 0.000 2.056 131 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 131 L C 2.340 179.165 176.870 -0.075 0.000 1.078 131 L CA 1.664 56.423 54.840 -0.135 0.000 0.749 131 L CB -0.717 41.135 42.059 -0.345 0.000 0.901 131 L HN 0.037 nan 8.230 nan 0.000 0.433 132 K N -0.580 119.787 120.400 -0.056 0.000 2.063 132 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 132 K C 2.259 178.870 176.600 0.019 0.000 1.048 132 K CA 1.644 57.918 56.287 -0.021 0.000 0.928 132 K CB -0.058 32.431 32.500 -0.019 0.000 0.713 132 K HN 0.353 nan 8.250 nan 0.000 0.442 133 R N 0.436 120.953 120.500 0.027 0.000 2.081 133 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 133 R C 1.914 178.279 176.300 0.108 0.000 1.131 133 R CA 1.627 57.765 56.100 0.064 0.000 0.960 133 R CB -0.246 30.085 30.300 0.051 0.000 0.856 133 R HN 0.300 nan 8.270 nan 0.000 0.436 134 D N 0.671 121.120 120.400 0.081 0.000 2.144 134 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 134 D C 1.945 178.352 176.300 0.177 0.000 0.984 134 D CA 1.056 55.126 54.000 0.117 0.000 0.834 134 D CB -0.129 40.718 40.800 0.079 0.000 0.955 134 D HN 0.246 nan 8.370 nan 0.000 0.465 135 I N 1.166 121.798 120.570 0.104 0.000 2.163 135 I HA -0.155 4.015 4.170 -0.000 0.000 0.240 135 I C 2.665 178.866 176.117 0.139 0.000 1.081 135 I CA 1.357 62.717 61.300 0.099 0.000 1.353 135 I CB -0.616 37.404 38.000 0.033 0.000 1.054 135 I HN 0.006 nan 8.210 nan 0.000 0.407 136 G N 0.785 109.651 108.800 0.111 0.000 2.476 136 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.218 136 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.218 136 G C 1.660 176.632 174.900 0.120 0.000 1.164 136 G CA 0.887 46.044 45.100 0.096 0.000 0.768 136 G HN 0.360 nan 8.290 nan 0.000 0.560 137 F N 0.992 120.963 119.950 0.035 0.000 2.065 137 F HA -0.171 4.356 4.527 0.000 0.000 0.298 137 F C 2.479 178.297 175.800 0.029 0.000 1.112 137 F CA 2.406 60.420 58.000 0.023 0.000 1.212 137 F CB -0.514 38.497 39.000 0.019 0.000 0.975 137 F HN 0.319 nan 8.300 nan 0.000 0.476 138 H N 0.019 119.204 119.070 0.191 0.000 2.319 138 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 138 H C 2.137 177.436 175.328 -0.047 0.000 1.092 138 H CA 2.490 58.579 56.048 0.069 0.000 1.302 138 H CB -0.365 29.474 29.762 0.128 0.000 1.373 138 H HN 0.366 nan 8.280 nan 0.000 0.497 139 L N -0.046 121.227 121.223 0.084 0.000 2.083 139 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 139 L C 1.808 178.617 176.870 -0.102 0.000 1.083 139 L CA 1.358 56.204 54.840 0.010 0.000 0.752 139 L CB -0.244 41.843 42.059 0.046 0.000 0.899 139 L HN 0.360 nan 8.230 nan 0.000 0.433 140 D N -0.873 119.441 120.400 -0.143 0.000 2.269 140 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 140 D C 2.346 178.468 176.300 -0.296 0.000 0.963 140 D CA 1.335 55.220 54.000 -0.191 0.000 0.864 140 D CB 0.013 40.707 40.800 -0.177 0.000 0.936 140 D HN 0.312 nan 8.370 nan 0.000 0.505 141 S N -0.620 114.818 115.700 -0.437 0.000 2.481 141 S HA 0.086 4.556 4.470 -0.000 0.000 0.231 141 S C 1.902 176.317 174.600 -0.309 0.000 0.996 141 S CA 1.098 59.004 58.200 -0.491 0.000 0.942 141 S CB -0.041 62.773 63.200 -0.642 0.000 0.768 141 S HN 0.300 nan 8.310 nan 0.000 0.520 142 G N 0.682 109.325 108.800 -0.261 0.000 2.179 142 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 142 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 142 G C 0.036 174.824 174.900 -0.187 0.000 0.977 142 G CA 0.288 45.279 45.100 -0.182 0.000 0.641 142 G HN 0.563 nan 8.290 nan 0.000 0.533 143 L N 2.571 123.617 121.223 -0.295 0.000 2.483 143 L HA 0.302 4.642 4.340 -0.000 0.000 0.276 143 L C -0.819 175.956 176.870 -0.158 0.000 1.213 143 L CA -1.316 53.371 54.840 -0.256 0.000 0.843 143 L CB 0.172 41.986 42.059 -0.409 0.000 1.107 143 L HN 0.069 nan 8.230 nan 0.000 0.487 144 P HA 0.343 nan 4.420 nan 0.000 0.272 144 P C -0.176 177.250 177.300 0.210 0.000 1.230 144 P CA 0.011 63.145 63.100 0.056 0.000 0.788 144 P CB 1.099 32.829 31.700 0.049 0.000 0.949 145 G N 1.006 109.918 108.800 0.187 0.000 2.406 145 G HA2 0.252 4.212 3.960 -0.000 0.000 0.680 145 G HA3 0.252 4.212 3.960 -0.000 0.000 0.680 145 G C -1.445 173.556 174.900 0.168 0.000 1.338 145 G CA -0.356 44.867 45.100 0.206 0.000 0.941 145 G HN 0.748 nan 8.290 nan 0.000 0.633 146 D N -0.906 119.536 120.400 0.069 0.000 2.726 146 D HA 0.491 5.131 4.640 -0.000 0.000 0.241 146 D C 1.514 177.818 176.300 0.007 0.000 1.150 146 D CA -0.780 53.250 54.000 0.050 0.000 1.089 146 D CB 0.378 41.195 40.800 0.029 0.000 1.260 146 D HN 0.448 nan 8.370 nan 0.000 0.637 147 R N -0.427 120.076 120.500 0.006 0.000 2.075 147 R HA -0.016 4.324 4.340 -0.000 0.000 0.232 147 R C 2.247 178.531 176.300 -0.026 0.000 1.126 147 R CA 1.431 57.525 56.100 -0.011 0.000 0.963 147 R CB -0.312 29.987 30.300 -0.003 0.000 0.858 147 R HN 0.336 nan 8.270 nan 0.000 0.435 148 S N -0.155 115.535 115.700 -0.016 0.000 2.383 148 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 148 S C 1.816 176.401 174.600 -0.026 0.000 1.030 148 S CA 1.714 59.907 58.200 -0.011 0.000 1.002 148 S CB -0.228 62.970 63.200 -0.003 0.000 0.829 148 S HN 0.405 nan 8.310 nan 0.000 0.467 149 T N 2.044 116.565 114.554 -0.055 0.000 2.635 149 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 149 T C 1.914 176.540 174.700 -0.123 0.000 1.040 149 T CA 1.635 63.675 62.100 -0.099 0.000 1.156 149 T CB -0.467 68.299 68.868 -0.171 0.000 0.863 149 T HN 0.242 nan 8.240 nan 0.000 0.430 150 V N 1.062 120.879 119.914 -0.160 0.000 2.453 150 V HA 0.043 4.163 4.120 -0.000 0.000 0.247 150 V C 1.576 177.684 176.094 0.024 0.000 1.048 150 V CA 0.878 63.117 62.300 -0.101 0.000 1.049 150 V CB -0.750 31.012 31.823 -0.101 0.000 0.672 150 V HN 0.339 nan 8.190 nan 0.000 0.457 154 Y N 1.950 122.252 120.300 0.003 0.000 2.097 154 Y HA -0.225 4.325 4.550 0.000 0.000 0.282 154 Y C 2.139 178.048 175.900 0.014 0.000 1.152 154 Y CA 2.443 60.555 58.100 0.021 0.000 1.136 154 Y CB -0.181 38.296 38.460 0.027 0.000 0.975 154 Y HN 0.066 nan 8.280 nan 0.000 0.498 155 L N 0.275 121.478 121.223 -0.033 0.000 2.005 155 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 155 L C 2.091 178.876 176.870 -0.141 0.000 1.072 155 L CA 0.593 55.358 54.840 -0.125 0.000 0.744 155 L CB -1.265 40.820 42.059 0.043 0.000 0.895 155 L HN 0.323 nan 8.230 nan 0.000 0.433 159 A N 0.982 123.718 122.820 -0.140 0.000 1.930 159 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 159 A C 2.064 179.613 177.584 -0.059 0.000 1.175 159 A CA 1.248 53.234 52.037 -0.085 0.000 0.627 159 A CB -0.460 18.497 19.000 -0.071 0.000 0.815 159 A HN 0.210 nan 8.150 nan 0.000 0.443 160 L N 0.198 121.376 121.223 -0.075 0.000 2.012 160 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 160 L C 2.248 179.183 176.870 0.109 0.000 1.073 160 L CA 1.826 56.639 54.840 -0.046 0.000 0.748 160 L CB -0.520 41.427 42.059 -0.187 0.000 0.891 160 L HN 0.447 nan 8.230 nan 0.000 0.431 161 I N -1.748 118.850 120.570 0.047 0.000 2.179 161 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 161 I C 2.336 178.434 176.117 -0.032 0.000 1.088 161 I CA 1.299 62.586 61.300 -0.021 0.000 1.357 161 I CB -0.408 37.364 38.000 -0.380 0.000 1.051 161 I HN 0.075 nan 8.210 nan 0.000 0.409 162 V N 0.572 120.451 119.914 -0.057 0.000 2.343 162 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 162 V C 2.488 178.587 176.094 0.008 0.000 1.051 162 V CA 2.151 64.435 62.300 -0.027 0.000 1.036 162 V CB -0.617 31.187 31.823 -0.032 0.000 0.654 162 V HN 0.409 nan 8.190 nan 0.000 0.451 163 E N -0.376 119.843 120.200 0.031 0.000 2.051 163 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 163 E C 2.283 178.930 176.600 0.079 0.000 0.991 163 E CA 1.666 58.094 56.400 0.045 0.000 0.799 163 E CB -0.398 29.330 29.700 0.046 0.000 0.748 163 E HN 0.724 nan 8.360 nan 0.000 0.449 164 H N -0.093 119.009 119.070 0.054 0.000 2.353 164 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 164 H C 2.028 177.355 175.328 -0.002 0.000 1.090 164 H CA 1.588 57.670 56.048 0.057 0.000 1.327 164 H CB 0.004 29.832 29.762 0.109 0.000 1.383 164 H HN 0.215 nan 8.280 nan 0.000 0.508 165 L N 0.331 121.508 121.223 -0.076 0.000 2.156 165 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 165 L C 2.745 179.552 176.870 -0.106 0.000 1.095 165 L CA 1.546 56.312 54.840 -0.124 0.000 0.770 165 L CB -0.227 41.817 42.059 -0.024 0.000 0.914 165 L HN 0.445 nan 8.230 nan 0.000 0.439 166 T N -3.170 111.346 114.554 -0.064 0.000 3.044 166 T HA 0.137 4.487 4.350 -0.000 0.000 0.237 166 T C 0.923 175.592 174.700 -0.050 0.000 1.001 166 T CA 0.057 62.130 62.100 -0.046 0.000 1.160 166 T CB -0.082 68.773 68.868 -0.022 0.000 0.889 166 T HN 0.089 nan 8.240 nan 0.000 0.442 167 L N 2.873 124.072 121.223 -0.039 0.000 2.581 167 L HA 0.398 4.738 4.340 -0.000 0.000 0.241 167 L C -1.859 174.994 176.870 -0.027 0.000 1.265 167 L CA -2.079 52.743 54.840 -0.030 0.000 0.954 167 L CB 1.367 43.419 42.059 -0.012 0.000 1.269 167 L HN 0.066 nan 8.230 nan 0.000 0.475 168 P HA -0.185 nan 4.420 nan 0.000 0.218 168 P C 1.554 178.869 177.300 0.026 0.000 1.146 168 P CA 1.373 64.443 63.100 -0.051 0.000 0.813 168 P CB 0.299 31.901 31.700 -0.164 0.000 0.778 169 G N 0.014 108.816 108.800 0.003 0.000 2.498 169 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.219 169 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.219 169 G C 1.639 176.552 174.900 0.022 0.000 1.119 169 G CA 0.285 45.393 45.100 0.014 0.000 0.766 169 G HN 0.206 nan 8.290 nan 0.000 0.552 170 V N 0.340 120.268 119.914 0.024 0.000 2.453 170 V HA 0.027 4.147 4.120 -0.000 0.000 0.247 170 V C 2.397 178.508 176.094 0.028 0.000 1.048 170 V CA 1.175 63.488 62.300 0.020 0.000 1.049 170 V CB -0.088 31.745 31.823 0.016 0.000 0.672 170 V HN 0.361 nan 8.190 nan 0.000 0.457 171 L N -0.437 120.818 121.223 0.052 0.000 2.667 171 L HA 0.160 4.500 4.340 -0.000 0.000 0.232 171 L C 2.097 179.003 176.870 0.059 0.000 1.138 171 L CA 0.237 55.109 54.840 0.054 0.000 0.921 171 L CB -0.197 41.916 42.059 0.091 0.000 1.180 171 L HN 0.333 nan 8.230 nan 0.000 0.487 172 E N 1.419 121.653 120.200 0.056 0.000 2.070 172 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 172 E C 1.901 178.520 176.600 0.032 0.000 1.004 172 E CA 1.477 57.906 56.400 0.050 0.000 0.805 172 E CB -0.018 29.704 29.700 0.036 0.000 0.744 172 E HN 0.490 nan 8.360 nan 0.000 0.451 173 G N 0.307 109.120 108.800 0.020 0.000 3.181 173 G HA2 0.116 4.076 3.960 -0.000 0.000 0.219 173 G HA3 0.116 4.076 3.960 -0.000 0.000 0.219 173 G C 0.050 174.953 174.900 0.005 0.000 1.182 173 G CA -0.182 44.924 45.100 0.011 0.000 0.791 173 G HN 0.046 nan 8.290 nan 0.000 0.537 174 V N 0.983 120.901 119.914 0.006 0.000 2.407 174 V HA 0.179 4.299 4.120 -0.000 0.000 0.278 174 V C -0.330 175.756 176.094 -0.014 0.000 1.037 174 V CA -1.082 61.211 62.300 -0.010 0.000 0.900 174 V CB 1.841 33.651 31.823 -0.022 0.000 0.983 174 V HN 0.107 nan 8.190 nan 0.000 0.459 175 D N 3.835 124.220 120.400 -0.024 0.000 2.498 175 D HA 0.017 4.657 4.640 -0.000 0.000 0.229 175 D C 1.568 177.832 176.300 -0.060 0.000 1.188 175 D CA 0.277 54.260 54.000 -0.028 0.000 1.028 175 D CB 0.929 41.715 40.800 -0.024 0.000 1.087 175 D HN 0.788 nan 8.370 nan 0.000 0.510 176 T N -0.268 114.241 114.554 -0.075 0.000 2.962 176 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 176 T C 1.545 176.134 174.700 -0.184 0.000 1.088 176 T CA 0.700 62.691 62.100 -0.181 0.000 1.127 176 T CB 0.134 68.861 68.868 -0.235 0.000 0.883 176 T HN 0.365 nan 8.240 nan 0.000 0.493 177 E N 0.964 121.115 120.200 -0.082 0.000 2.046 177 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 177 E C 2.529 179.096 176.600 -0.055 0.000 0.982 177 E CA 0.478 56.847 56.400 -0.052 0.000 0.800 177 E CB -0.054 29.638 29.700 -0.013 0.000 0.756 177 E HN 0.456 nan 8.360 nan 0.000 0.449 178 R N 0.480 120.951 120.500 -0.048 0.000 2.092 178 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 178 R C 2.472 178.738 176.300 -0.058 0.000 1.119 178 R CA 0.857 56.933 56.100 -0.041 0.000 0.970 178 R CB -0.220 30.062 30.300 -0.030 0.000 0.864 178 R HN 0.178 nan 8.270 nan 0.000 0.440 179 L N 0.794 121.966 121.223 -0.086 0.000 2.012 179 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 179 L C 2.051 178.855 176.870 -0.109 0.000 1.073 179 L CA 1.633 56.412 54.840 -0.102 0.000 0.748 179 L CB -0.524 41.451 42.059 -0.139 0.000 0.891 179 L HN -0.009 nan 8.230 nan 0.000 0.431 180 V N 0.039 119.870 119.914 -0.138 0.000 2.427 180 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 180 V C 2.797 178.858 176.094 -0.055 0.000 1.051 180 V CA 1.466 63.694 62.300 -0.121 0.000 1.048 180 V CB -1.249 30.483 31.823 -0.153 0.000 0.666 180 V HN 0.626 nan 8.190 nan 0.000 0.456 181 A N -0.138 122.658 122.820 -0.040 0.000 1.877 181 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 181 A C 2.032 179.608 177.584 -0.013 0.000 1.186 181 A CA 2.029 54.058 52.037 -0.014 0.000 0.620 181 A CB -0.614 18.380 19.000 -0.010 0.000 0.822 181 A HN 0.520 nan 8.150 nan 0.000 0.443 182 D N -0.457 119.928 120.400 -0.025 0.000 2.117 182 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 182 D C 1.902 178.190 176.300 -0.019 0.000 0.987 182 D CA 1.461 55.449 54.000 -0.021 0.000 0.829 182 D CB -0.378 40.405 40.800 -0.028 0.000 0.961 182 D HN 0.390 nan 8.370 nan 0.000 0.460 183 L N 0.582 121.787 121.223 -0.030 0.000 2.017 183 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 183 L C 2.189 179.054 176.870 -0.008 0.000 1.073 183 L CA 1.420 56.243 54.840 -0.028 0.000 0.745 183 L CB -0.595 41.434 42.059 -0.050 0.000 0.894 183 L HN -0.139 nan 8.230 nan 0.000 0.432 184 V N -0.261 119.655 119.914 0.002 0.000 2.295 184 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 184 V C 2.495 178.608 176.094 0.030 0.000 1.049 184 V CA 2.275 64.591 62.300 0.027 0.000 1.024 184 V CB -1.219 30.633 31.823 0.047 0.000 0.648 184 V HN 0.586 nan 8.190 nan 0.000 0.447 185 T N -0.464 114.103 114.554 0.022 0.000 2.833 185 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 185 T C 2.046 176.756 174.700 0.017 0.000 1.054 185 T CA 1.409 63.523 62.100 0.022 0.000 1.135 185 T CB -0.194 68.683 68.868 0.014 0.000 0.869 185 T HN 0.432 nan 8.240 nan 0.000 0.466 186 R N 0.557 121.063 120.500 0.009 0.000 2.127 186 R HA 0.269 4.609 4.340 -0.000 0.000 0.217 186 R C 2.809 179.114 176.300 0.008 0.000 1.074 186 R CA 0.830 56.933 56.100 0.006 0.000 0.991 186 R CB -0.257 30.042 30.300 -0.002 0.000 0.895 186 R HN 0.314 nan 8.270 nan 0.000 0.450 187 A N 1.138 123.963 122.820 0.008 0.000 1.930 187 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 187 A C 2.269 179.859 177.584 0.010 0.000 1.175 187 A CA 1.627 53.666 52.037 0.003 0.000 0.627 187 A CB -0.595 18.402 19.000 -0.004 0.000 0.815 187 A HN 0.233 nan 8.150 nan 0.000 0.443 188 V N -2.528 117.406 119.914 0.033 0.000 2.759 188 V HA 0.277 4.397 4.120 -0.000 0.000 0.256 188 V C 1.395 177.519 176.094 0.051 0.000 1.080 188 V CA 0.321 62.660 62.300 0.064 0.000 1.101 188 V CB -1.901 29.982 31.823 0.100 0.000 0.698 188 V HN 0.606 nan 8.190 nan 0.000 0.477 189 A N 1.715 124.554 122.820 0.032 0.000 2.483 189 A HA 0.485 4.805 4.320 -0.000 0.000 0.238 189 A C 0.841 178.438 177.584 0.021 0.000 1.070 189 A CA 0.669 52.720 52.037 0.024 0.000 0.770 189 A CB -0.163 18.846 19.000 0.016 0.000 1.008 189 A HN 0.991 nan 8.150 nan 0.000 0.497 190 T N 0.965 115.530 114.554 0.020 0.000 3.585 190 T HA 0.500 4.850 4.350 -0.000 0.000 0.252 190 T C -1.872 172.835 174.700 0.012 0.000 1.382 190 T CA -0.911 61.199 62.100 0.017 0.000 1.584 190 T CB -0.226 68.655 68.868 0.022 0.000 0.892 190 T HN 0.657 nan 8.240 nan 0.000 0.671 191 P HA 0.393 nan 4.420 nan 0.000 0.274 191 P C -0.825 176.479 177.300 0.006 0.000 1.260 191 P CA -0.332 62.772 63.100 0.007 0.000 0.793 191 P CB 0.785 32.488 31.700 0.006 0.000 1.048 192 D N -0.319 120.084 120.400 0.005 0.000 2.280 192 D HA 0.382 5.022 4.640 -0.000 0.000 0.243 192 D C 0.271 176.573 176.300 0.004 0.000 1.129 192 D CA -0.000 54.003 54.000 0.004 0.000 0.848 192 D CB 1.713 42.515 40.800 0.004 0.000 1.107 192 D HN 0.450 nan 8.370 nan 0.000 0.471 193 A N 0.000 122.822 122.820 0.004 0.000 2.254 193 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 193 A CA 0.000 52.039 52.037 0.003 0.000 0.836 193 A CB 0.000 19.002 19.000 0.003 0.000 0.831 193 A HN 0.000 nan 8.150 nan 0.000 0.486