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 1ww7_1_C DATA FIRST_RESID 2 DATA SEQUENCE TTSAVNIYNI SAGASVDLAA PVTTGDIVTF FSSALNLSAG AGSPNNTALN DATA SEQUENCE LLSENGAYLL HIAFRLQENV IVFNSRQPNA PWLVEQRVSN VANQFIGSGG DATA SEQUENCE KAMVTVFDHG DKYQVVINEK TVIQYTKQIS GTTSSLSYNS TEGTSIFSTV DATA SEQUENCE VEAVTYTGLA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.713 174.700 0.021 0.000 1.109 2 T CA 0.000 62.111 62.100 0.019 0.000 1.349 2 T CB 0.000 68.880 68.868 0.021 0.000 0.612 3 T N 3.273 117.840 114.554 0.022 0.000 2.791 3 T HA 0.669 5.019 4.350 0.000 0.000 0.288 3 T C 0.235 174.953 174.700 0.031 0.000 0.999 3 T CA -0.573 61.541 62.100 0.024 0.000 0.952 3 T CB 1.539 70.418 68.868 0.018 0.000 0.938 3 T HN 0.736 nan 8.240 nan 0.000 0.444 4 S N 1.845 117.568 115.700 0.039 0.000 2.713 4 S HA 0.891 5.361 4.470 0.000 0.000 0.277 4 S C 0.032 174.661 174.600 0.047 0.000 1.168 4 S CA -0.805 57.427 58.200 0.053 0.000 0.994 4 S CB 1.085 64.330 63.200 0.074 0.000 1.054 4 S HN 0.968 nan 8.310 nan 0.000 0.555 5 A N 0.414 123.266 122.820 0.054 0.000 2.549 5 A HA 0.724 5.044 4.320 0.000 0.000 0.297 5 A C -1.532 176.051 177.584 -0.001 0.000 1.061 5 A CA -0.569 51.482 52.037 0.023 0.000 0.690 5 A CB 1.253 20.258 19.000 0.009 0.000 1.287 5 A HN 0.531 nan 8.150 nan 0.000 0.402 6 V N 2.621 122.501 119.914 -0.056 0.000 2.540 6 V HA 0.518 4.638 4.120 0.000 0.000 0.302 6 V C -0.645 175.337 176.094 -0.186 0.000 1.035 6 V CA -0.813 61.387 62.300 -0.167 0.000 0.873 6 V CB 1.815 33.551 31.823 -0.144 0.000 0.992 6 V HN 0.862 nan 8.190 nan 0.000 0.428 7 N N 4.213 122.767 118.700 -0.243 0.000 2.249 7 N HA 0.649 5.389 4.740 0.000 0.000 0.296 7 N C -1.306 173.948 175.510 -0.426 0.000 1.051 7 N CA -0.403 52.457 53.050 -0.317 0.000 0.815 7 N CB 2.961 41.316 38.487 -0.219 0.000 1.487 7 N HN 0.504 nan 8.380 nan 0.000 0.475 8 I N 2.204 122.442 120.570 -0.554 0.000 2.433 8 I HA 0.413 4.583 4.170 0.000 0.000 0.292 8 I C -1.120 174.640 176.117 -0.594 0.000 1.001 8 I CA -0.677 60.373 61.300 -0.416 0.000 1.119 8 I CB 1.061 38.911 38.000 -0.251 0.000 1.289 8 I HN 0.352 nan 8.210 nan 0.000 0.438 9 Y N 3.670 123.937 120.300 -0.056 0.000 2.477 9 Y HA 0.419 4.969 4.550 0.000 0.000 0.347 9 Y C -0.176 175.726 175.900 0.004 0.000 0.981 9 Y CA -1.044 57.041 58.100 -0.024 0.000 1.033 9 Y CB 1.639 40.085 38.460 -0.022 0.000 1.245 9 Y HN 0.413 nan 8.280 nan 0.000 0.455 10 N N 3.648 122.452 118.700 0.174 0.000 2.469 10 N HA 0.429 5.169 4.740 0.000 0.000 0.253 10 N C -1.202 174.402 175.510 0.156 0.000 0.970 10 N CA -0.242 52.885 53.050 0.128 0.000 0.940 10 N CB 1.345 39.880 38.487 0.081 0.000 1.128 10 N HN 0.581 nan 8.380 nan 0.000 0.503 11 I N 1.477 122.152 120.570 0.174 0.000 2.328 11 I HA 0.191 4.361 4.170 0.000 0.000 0.287 11 I C 0.370 176.655 176.117 0.281 0.000 1.012 11 I CA -0.416 61.012 61.300 0.212 0.000 1.195 11 I CB 0.960 39.106 38.000 0.243 0.000 1.350 11 I HN 0.137 nan 8.210 nan 0.000 0.464 12 S N 4.358 120.188 115.700 0.217 0.000 2.584 12 S HA 0.484 4.954 4.470 0.000 0.000 0.273 12 S C 0.503 175.184 174.600 0.136 0.000 1.311 12 S CA -0.756 57.560 58.200 0.194 0.000 1.034 12 S CB 1.485 64.743 63.200 0.098 0.000 0.939 12 S HN 0.733 nan 8.310 nan 0.000 0.513 13 A N 1.473 124.274 122.820 -0.032 0.000 2.561 13 A HA 0.452 4.772 4.320 0.000 0.000 0.251 13 A C 1.485 178.902 177.584 -0.277 0.000 1.062 13 A CA 0.432 52.144 52.037 -0.542 0.000 0.761 13 A CB -1.232 17.486 19.000 -0.470 0.000 0.986 13 A HN 1.801 nan 8.150 nan 0.000 0.510 14 G N 0.665 109.295 108.800 -0.284 0.000 2.176 14 G HA2 0.203 4.163 3.960 0.000 0.000 0.232 14 G HA3 0.203 4.163 3.960 0.000 0.000 0.232 14 G C 0.420 175.301 174.900 -0.032 0.000 0.986 14 G CA 0.436 45.466 45.100 -0.117 0.000 0.643 14 G HN 2.171 nan 8.290 nan 0.000 0.522 15 A N -0.425 122.397 122.820 0.003 0.000 2.299 15 A HA 0.935 5.255 4.320 0.000 0.000 0.332 15 A C 0.265 177.890 177.584 0.069 0.000 1.131 15 A CA 0.444 52.507 52.037 0.044 0.000 0.844 15 A CB 1.464 20.501 19.000 0.061 0.000 1.251 15 A HN 1.009 nan 8.150 nan 0.000 0.486 16 S N -0.909 114.821 115.700 0.050 0.000 2.536 16 S HA 0.679 5.149 4.470 0.000 0.000 0.298 16 S C -0.950 173.663 174.600 0.021 0.000 1.083 16 S CA -0.491 57.730 58.200 0.036 0.000 0.995 16 S CB 1.716 64.923 63.200 0.012 0.000 1.058 16 S HN 0.667 nan 8.310 nan 0.000 0.488 17 V N 2.260 122.167 119.914 -0.013 0.000 2.638 17 V HA 0.369 4.489 4.120 0.000 0.000 0.306 17 V C -0.965 175.063 176.094 -0.110 0.000 1.052 17 V CA -0.941 61.329 62.300 -0.051 0.000 0.885 17 V CB 2.080 33.848 31.823 -0.091 0.000 0.999 17 V HN 0.819 nan 8.190 nan 0.000 0.424 18 D N 4.635 124.994 120.400 -0.067 0.000 2.277 18 D HA 0.394 5.034 4.640 0.000 0.000 0.249 18 D C -0.097 176.149 176.300 -0.090 0.000 1.134 18 D CA -0.093 53.868 54.000 -0.064 0.000 0.863 18 D CB 1.973 42.765 40.800 -0.014 0.000 1.143 18 D HN 0.316 nan 8.370 nan 0.000 0.458 19 L N 1.347 122.491 121.223 -0.132 0.000 2.417 19 L HA 0.204 4.544 4.340 0.000 0.000 0.268 19 L C 1.550 178.466 176.870 0.076 0.000 1.158 19 L CA -0.447 54.330 54.840 -0.105 0.000 0.819 19 L CB 0.828 42.810 42.059 -0.128 0.000 1.112 19 L HN 0.439 nan 8.230 nan 0.000 0.458 20 A N 2.361 125.312 122.820 0.218 0.000 2.030 20 A HA 0.398 4.718 4.320 0.000 0.000 0.215 20 A C 0.905 178.541 177.584 0.086 0.000 1.164 20 A CA 0.914 53.032 52.037 0.135 0.000 0.697 20 A CB 0.025 19.099 19.000 0.122 0.000 0.827 20 A HN 0.714 nan 8.150 nan 0.000 0.457 21 A N 1.013 123.892 122.820 0.099 0.000 2.357 21 A HA 0.641 4.961 4.320 0.000 0.000 0.295 21 A C -2.954 174.659 177.584 0.048 0.000 1.121 21 A CA -1.689 50.383 52.037 0.060 0.000 0.742 21 A CB 0.862 19.894 19.000 0.053 0.000 1.181 21 A HN 0.139 nan 8.150 nan 0.000 0.454 22 P HA 0.187 nan 4.420 nan 0.000 0.268 22 P C -0.398 176.922 177.300 0.034 0.000 1.205 22 P CA 0.094 63.210 63.100 0.027 0.000 0.771 22 P CB 1.063 32.779 31.700 0.026 0.000 0.858 23 V N 3.317 123.252 119.914 0.034 0.000 2.368 23 V HA 0.276 4.396 4.120 0.000 0.000 0.266 23 V C 1.014 177.149 176.094 0.067 0.000 1.045 23 V CA 0.400 62.729 62.300 0.049 0.000 0.899 23 V CB 0.628 32.478 31.823 0.046 0.000 1.006 23 V HN 0.749 nan 8.190 nan 0.000 0.470 24 T N 2.937 117.527 114.554 0.060 0.000 2.676 24 T HA 0.333 4.683 4.350 0.000 0.000 0.269 24 T C 0.163 174.891 174.700 0.046 0.000 0.952 24 T CA -0.342 61.790 62.100 0.053 0.000 1.040 24 T CB 1.646 70.539 68.868 0.041 0.000 1.352 24 T HN 0.575 nan 8.240 nan 0.000 0.554 25 T N 1.511 116.083 114.554 0.029 0.000 2.822 25 T HA 0.390 4.740 4.350 0.000 0.000 0.288 25 T C 1.298 176.027 174.700 0.048 0.000 0.991 25 T CA 1.329 63.445 62.100 0.025 0.000 1.176 25 T CB -0.252 68.628 68.868 0.020 0.000 0.951 25 T HN 1.187 nan 8.240 nan 0.000 0.526 26 G N 3.415 112.251 108.800 0.060 0.000 2.213 26 G HA2 -0.194 3.766 3.960 0.000 0.000 0.236 26 G HA3 -0.194 3.766 3.960 0.000 0.000 0.236 26 G C -0.037 174.917 174.900 0.089 0.000 0.991 26 G CA -0.181 44.971 45.100 0.086 0.000 0.629 26 G HN 0.657 nan 8.290 nan 0.000 0.517 27 D N 0.139 120.583 120.400 0.073 0.000 2.423 27 D HA 0.723 5.363 4.640 0.000 0.000 0.255 27 D C 0.798 177.133 176.300 0.059 0.000 1.174 27 D CA 0.175 54.222 54.000 0.079 0.000 1.008 27 D CB 1.196 42.039 40.800 0.071 0.000 1.101 27 D HN 0.365 nan 8.370 nan 0.000 0.516 28 I N -0.018 120.585 120.570 0.056 0.000 2.802 28 I HA 0.338 4.508 4.170 0.000 0.000 0.298 28 I C -0.974 175.127 176.117 -0.026 0.000 1.176 28 I CA -1.071 60.200 61.300 -0.047 0.000 1.025 28 I CB 2.637 40.575 38.000 -0.105 0.000 1.243 28 I HN -0.040 nan 8.210 nan 0.000 0.424 29 V N 4.105 123.927 119.914 -0.153 0.000 2.638 29 V HA 0.661 4.781 4.120 0.000 0.000 0.306 29 V C -0.898 174.981 176.094 -0.357 0.000 1.052 29 V CA 0.192 62.345 62.300 -0.245 0.000 0.885 29 V CB 2.285 33.927 31.823 -0.301 0.000 0.999 29 V HN 0.838 nan 8.190 nan 0.000 0.424 30 T N 7.382 121.692 114.554 -0.408 0.000 2.848 30 T HA 0.644 4.994 4.350 0.000 0.000 0.285 30 T C -1.058 173.245 174.700 -0.661 0.000 0.995 30 T CA -0.022 61.791 62.100 -0.477 0.000 0.970 30 T CB 1.086 69.716 68.868 -0.396 0.000 0.976 30 T HN 0.437 nan 8.240 nan 0.000 0.441 31 F N 2.421 122.112 119.950 -0.432 0.000 2.420 31 F HA 0.636 5.163 4.527 0.000 0.000 0.342 31 F C -0.340 175.119 175.800 -0.569 0.000 1.113 31 F CA -1.067 56.703 58.000 -0.384 0.000 1.059 31 F CB 0.949 39.731 39.000 -0.363 0.000 1.128 31 F HN 0.448 nan 8.300 nan 0.000 0.475 32 F N 1.526 121.451 119.950 -0.040 0.000 2.449 32 F HA 0.440 4.967 4.527 0.000 0.000 0.342 32 F C 0.173 175.883 175.800 -0.149 0.000 1.127 32 F CA -0.691 57.260 58.000 -0.081 0.000 0.975 32 F CB 1.973 40.944 39.000 -0.048 0.000 1.146 32 F HN 0.297 nan 8.300 nan 0.000 0.444 33 S N 1.066 116.744 115.700 -0.038 0.000 2.454 33 S HA 0.338 4.808 4.470 0.000 0.000 0.306 33 S C 0.471 175.095 174.600 0.040 0.000 1.100 33 S CA -0.565 57.583 58.200 -0.086 0.000 1.087 33 S CB 0.957 64.012 63.200 -0.241 0.000 1.019 33 S HN 0.667 nan 8.310 nan 0.000 0.480 34 S N 3.107 118.836 115.700 0.048 0.000 2.743 34 S HA 0.617 5.087 4.470 0.000 0.000 0.230 34 S C 0.272 174.900 174.600 0.048 0.000 0.950 34 S CA -0.041 58.189 58.200 0.050 0.000 0.976 34 S CB -0.396 62.826 63.200 0.037 0.000 0.779 34 S HN 1.154 nan 8.310 nan 0.000 0.487 35 A N 0.319 123.174 122.820 0.059 0.000 2.599 35 A HA 0.673 4.993 4.320 0.000 0.000 0.294 35 A C -1.903 175.707 177.584 0.043 0.000 1.055 35 A CA -0.746 51.316 52.037 0.043 0.000 0.683 35 A CB 1.004 20.026 19.000 0.036 0.000 1.278 35 A HN 0.539 nan 8.150 nan 0.000 0.412 36 L N 1.988 123.195 121.223 -0.026 0.000 2.406 36 L HA 0.563 4.903 4.340 0.000 0.000 0.270 36 L C -1.375 175.396 176.870 -0.164 0.000 0.982 36 L CA -0.383 54.376 54.840 -0.134 0.000 0.843 36 L CB 1.489 43.447 42.059 -0.168 0.000 1.225 36 L HN 0.609 nan 8.230 nan 0.000 0.412 37 N N 6.894 125.465 118.700 -0.215 0.000 2.707 37 N HA 0.341 5.081 4.740 0.000 0.000 0.235 37 N C 0.056 175.436 175.510 -0.218 0.000 1.028 37 N CA -0.157 52.789 53.050 -0.173 0.000 0.906 37 N CB 1.529 39.937 38.487 -0.131 0.000 1.131 37 N HN 0.650 nan 8.380 nan 0.000 0.509 38 L N 0.539 121.650 121.223 -0.187 0.000 2.808 38 L HA 0.063 4.403 4.340 0.000 0.000 0.246 38 L C 2.140 178.950 176.870 -0.099 0.000 1.153 38 L CA 0.020 54.759 54.840 -0.168 0.000 0.956 38 L CB 0.149 42.104 42.059 -0.174 0.000 1.270 38 L HN 0.351 nan 8.230 nan 0.000 0.528 39 S N 1.233 116.883 115.700 -0.084 0.000 2.372 39 S HA -0.322 4.148 4.470 0.000 0.000 0.227 39 S C 2.244 176.815 174.600 -0.048 0.000 1.044 39 S CA 1.352 59.519 58.200 -0.055 0.000 1.050 39 S CB -0.398 62.773 63.200 -0.047 0.000 0.901 39 S HN 0.383 nan 8.310 nan 0.000 0.447 40 A N 2.057 124.844 122.820 -0.056 0.000 1.940 40 A HA 0.298 4.618 4.320 0.000 0.000 0.221 40 A C 1.772 179.334 177.584 -0.037 0.000 1.190 40 A CA 1.824 53.834 52.037 -0.046 0.000 0.647 40 A CB -1.808 17.160 19.000 -0.054 0.000 0.821 40 A HN 2.098 nan 8.150 nan 0.000 0.457 41 G N -3.046 105.729 108.800 -0.041 0.000 2.746 41 G HA2 0.377 4.337 3.960 0.000 0.000 0.685 41 G HA3 0.377 4.337 3.960 0.000 0.000 0.685 41 G C 0.041 174.928 174.900 -0.021 0.000 1.350 41 G CA -0.280 44.804 45.100 -0.027 0.000 0.837 41 G HN 1.864 nan 8.290 nan 0.000 0.564 42 A N -0.115 122.699 122.820 -0.010 0.000 2.540 42 A HA 0.659 4.979 4.320 0.000 0.000 0.239 42 A C 2.071 179.650 177.584 -0.009 0.000 1.061 42 A CA 2.263 54.297 52.037 -0.005 0.000 0.758 42 A CB -0.075 18.928 19.000 0.004 0.000 0.991 42 A HN 2.987 nan 8.150 nan 0.000 0.502 43 G N 1.143 109.936 108.800 -0.011 0.000 2.176 43 G HA2 -0.163 3.797 3.960 0.000 0.000 0.253 43 G HA3 -0.163 3.797 3.960 0.000 0.000 0.253 43 G C 0.506 175.396 174.900 -0.016 0.000 0.979 43 G CA 0.802 45.895 45.100 -0.012 0.000 0.641 43 G HN 2.134 nan 8.290 nan 0.000 0.530 44 S N 0.424 116.111 115.700 -0.020 0.000 2.610 44 S HA 0.701 5.171 4.470 0.000 0.000 0.273 44 S C -1.883 172.701 174.600 -0.027 0.000 1.274 44 S CA -1.018 57.167 58.200 -0.024 0.000 1.023 44 S CB 2.433 65.615 63.200 -0.030 0.000 0.962 44 S HN 0.227 nan 8.310 nan 0.000 0.523 45 P HA 0.275 nan 4.420 nan 0.000 0.220 45 P C -1.336 175.944 177.300 -0.032 0.000 1.806 45 P CA -0.295 62.789 63.100 -0.027 0.000 0.976 45 P CB -1.078 30.609 31.700 -0.022 0.000 1.952 46 N N 1.303 119.980 118.700 -0.038 0.000 2.346 46 N HA 0.330 5.070 4.740 0.000 0.000 0.289 46 N C -0.925 174.560 175.510 -0.042 0.000 1.027 46 N CA -0.587 52.435 53.050 -0.047 0.000 0.864 46 N CB 1.684 40.132 38.487 -0.065 0.000 1.370 46 N HN 0.115 nan 8.380 nan 0.000 0.481 47 N N 0.961 119.640 118.700 -0.035 0.000 2.480 47 N HA 0.405 5.145 4.740 0.000 0.000 0.289 47 N C -1.672 173.837 175.510 -0.001 0.000 1.073 47 N CA -0.329 52.709 53.050 -0.020 0.000 0.885 47 N CB 0.963 39.436 38.487 -0.024 0.000 1.421 47 N HN 0.326 nan 8.380 nan 0.000 0.503 48 T N 1.634 116.210 114.554 0.036 0.000 2.841 48 T HA 0.738 5.088 4.350 0.000 0.000 0.283 48 T C -0.809 174.011 174.700 0.200 0.000 1.000 48 T CA -0.457 61.700 62.100 0.095 0.000 0.977 48 T CB 1.622 70.495 68.868 0.008 0.000 0.979 48 T HN 0.559 nan 8.240 nan 0.000 0.446 49 A N 2.496 125.434 122.820 0.197 0.000 2.413 49 A HA 0.898 5.218 4.320 0.000 0.000 0.307 49 A C -1.768 175.932 177.584 0.194 0.000 1.087 49 A CA -0.633 51.482 52.037 0.129 0.000 0.750 49 A CB 1.121 20.184 19.000 0.104 0.000 1.296 49 A HN 0.600 nan 8.150 nan 0.000 0.423 50 L N 1.497 122.748 121.223 0.047 0.000 2.410 50 L HA 0.516 4.856 4.340 0.000 0.000 0.270 50 L C -0.718 176.146 176.870 -0.011 0.000 0.983 50 L CA -0.209 54.590 54.840 -0.069 0.000 0.822 50 L CB 1.851 43.709 42.059 -0.334 0.000 1.285 50 L HN 0.857 nan 8.230 nan 0.000 0.409 51 N N 3.162 121.910 118.700 0.079 0.000 2.238 51 N HA 0.764 5.504 4.740 0.000 0.000 0.302 51 N C -1.572 173.994 175.510 0.093 0.000 1.072 51 N CA -0.562 52.584 53.050 0.161 0.000 0.792 51 N CB 2.185 40.851 38.487 0.297 0.000 1.425 51 N HN 0.228 nan 8.380 nan 0.000 0.478 52 L N 2.010 123.268 121.223 0.059 0.000 2.319 52 L HA 0.540 4.880 4.340 0.000 0.000 0.281 52 L C -1.045 175.813 176.870 -0.021 0.000 1.005 52 L CA -0.274 54.575 54.840 0.015 0.000 0.828 52 L CB 1.060 43.094 42.059 -0.041 0.000 1.227 52 L HN 0.401 nan 8.230 nan 0.000 0.415 53 L N 1.569 122.750 121.223 -0.071 0.000 2.330 53 L HA 0.726 5.066 4.340 0.000 0.000 0.271 53 L C 0.476 177.314 176.870 -0.053 0.000 1.013 53 L CA -0.632 54.128 54.840 -0.132 0.000 0.816 53 L CB 2.109 44.019 42.059 -0.247 0.000 1.287 53 L HN 0.673 nan 8.230 nan 0.000 0.435 54 S N -0.815 114.862 115.700 -0.038 0.000 2.707 54 S HA 0.194 4.664 4.470 0.000 0.000 0.276 54 S C 0.705 175.292 174.600 -0.023 0.000 1.179 54 S CA -0.506 57.693 58.200 -0.001 0.000 0.992 54 S CB 1.440 64.655 63.200 0.026 0.000 1.030 54 S HN 0.767 nan 8.310 nan 0.000 0.554 55 E N 0.230 120.425 120.200 -0.007 0.000 2.204 55 E HA -0.168 4.182 4.350 0.000 0.000 0.194 55 E C 1.300 177.891 176.600 -0.015 0.000 0.989 55 E CA 0.861 57.254 56.400 -0.012 0.000 0.824 55 E CB -0.184 29.514 29.700 -0.002 0.000 0.756 55 E HN 0.725 nan 8.360 nan 0.000 0.477 56 N N -0.723 117.971 118.700 -0.010 0.000 2.461 56 N HA -0.004 4.736 4.740 0.000 0.000 0.188 56 N C 0.575 176.073 175.510 -0.021 0.000 1.134 56 N CA 0.948 53.992 53.050 -0.009 0.000 0.878 56 N CB 0.534 39.022 38.487 0.001 0.000 0.972 56 N HN 0.254 nan 8.380 nan 0.000 0.456 57 G N -1.495 107.279 108.800 -0.043 0.000 2.141 57 G HA2 -0.198 3.762 3.960 0.000 0.000 0.242 57 G HA3 -0.198 3.762 3.960 0.000 0.000 0.242 57 G C 0.141 174.991 174.900 -0.084 0.000 0.982 57 G CA 0.145 45.200 45.100 -0.075 0.000 0.662 57 G HN 0.609 nan 8.290 nan 0.000 0.527 58 A N -0.390 122.406 122.820 -0.040 0.000 2.340 58 A HA 0.681 5.001 4.320 0.000 0.000 0.268 58 A C -0.133 177.453 177.584 0.002 0.000 1.100 58 A CA -0.338 51.715 52.037 0.027 0.000 0.803 58 A CB 0.405 19.439 19.000 0.057 0.000 1.043 58 A HN 0.646 nan 8.150 nan 0.000 0.488 59 Y N 2.848 123.158 120.300 0.016 0.000 2.627 59 Y HA 0.146 4.696 4.550 0.000 0.000 0.347 59 Y C 1.013 177.010 175.900 0.160 0.000 1.099 59 Y CA -0.468 57.688 58.100 0.093 0.000 1.408 59 Y CB 0.531 39.063 38.460 0.119 0.000 1.247 59 Y HN 0.582 nan 8.280 nan 0.000 0.506 60 L N 2.534 123.893 121.223 0.227 0.000 2.046 60 L HA -0.111 4.229 4.340 0.000 0.000 0.208 60 L C 0.198 177.247 176.870 0.298 0.000 1.077 60 L CA 1.309 56.320 54.840 0.286 0.000 0.747 60 L CB -0.548 41.681 42.059 0.282 0.000 0.896 60 L HN 0.491 nan 8.230 nan 0.000 0.432 61 L N -1.690 119.620 121.223 0.146 0.000 2.516 61 L HA 0.347 4.687 4.340 0.000 0.000 0.267 61 L C -1.186 175.759 176.870 0.124 0.000 0.957 61 L CA -0.538 54.302 54.840 0.000 0.000 0.860 61 L CB 1.383 43.192 42.059 -0.418 0.000 1.265 61 L HN 0.174 nan 8.230 nan 0.000 0.403 62 H N 5.262 124.352 119.070 0.033 0.000 2.511 62 H HA 0.705 5.261 4.556 0.000 0.000 0.328 62 H C -1.345 173.835 175.328 -0.247 0.000 1.044 62 H CA -0.507 55.550 56.048 0.015 0.000 1.212 62 H CB 1.103 30.905 29.762 0.068 0.000 1.428 62 H HN 0.587 nan 8.280 nan 0.000 0.483 63 I N 4.906 125.073 120.570 -0.672 0.000 2.382 63 I HA 0.474 4.644 4.170 0.000 0.000 0.285 63 I C -0.474 175.045 176.117 -0.996 0.000 1.007 63 I CA -0.826 59.938 61.300 -0.893 0.000 1.142 63 I CB 1.412 39.055 38.000 -0.595 0.000 1.289 63 I HN 0.698 nan 8.210 nan 0.000 0.453 64 A N 6.787 128.942 122.820 -1.108 0.000 2.287 64 A HA 0.732 5.052 4.320 0.000 0.000 0.317 64 A C -0.939 176.240 177.584 -0.675 0.000 1.220 64 A CA -0.331 51.267 52.037 -0.731 0.000 0.835 64 A CB 0.273 18.930 19.000 -0.572 0.000 1.180 64 A HN 0.550 nan 8.150 nan 0.000 0.500 65 F N 2.094 121.889 119.950 -0.259 0.000 2.334 65 F HA 0.383 4.910 4.527 0.000 0.000 0.365 65 F C 0.860 176.565 175.800 -0.158 0.000 1.124 65 F CA -0.046 57.843 58.000 -0.185 0.000 1.166 65 F CB 0.969 39.874 39.000 -0.158 0.000 1.355 65 F HN 0.504 nan 8.300 nan 0.000 0.532 66 R N 3.642 124.116 120.500 -0.043 0.000 2.280 66 R HA 0.321 4.661 4.340 0.000 0.000 0.326 66 R C 0.958 177.247 176.300 -0.018 0.000 1.080 66 R CA -0.217 55.857 56.100 -0.044 0.000 1.002 66 R CB 0.597 30.846 30.300 -0.086 0.000 1.136 66 R HN 0.759 nan 8.270 nan 0.000 0.509 67 L N 1.727 122.943 121.223 -0.012 0.000 2.093 67 L HA -0.233 4.107 4.340 0.000 0.000 0.208 67 L C 2.522 179.382 176.870 -0.016 0.000 1.085 67 L CA 1.364 56.196 54.840 -0.012 0.000 0.755 67 L CB -0.244 41.797 42.059 -0.030 0.000 0.904 67 L HN 0.697 nan 8.230 nan 0.000 0.435 68 Q N 0.698 120.484 119.800 -0.023 0.000 2.062 68 Q HA -0.266 4.074 4.340 0.000 0.000 0.209 68 Q C 1.665 177.654 176.000 -0.018 0.000 0.996 68 Q CA 2.133 57.923 55.803 -0.021 0.000 0.859 68 Q CB 0.061 28.784 28.738 -0.025 0.000 0.920 68 Q HN 0.527 nan 8.270 nan 0.000 0.415 69 E N -0.317 119.870 120.200 -0.023 0.000 2.479 69 E HA -0.007 4.343 4.350 0.000 0.000 0.193 69 E C -0.197 176.396 176.600 -0.012 0.000 1.049 69 E CA 0.061 56.449 56.400 -0.020 0.000 0.870 69 E CB 0.265 29.948 29.700 -0.029 0.000 0.944 69 E HN 0.342 nan 8.360 nan 0.000 0.492 70 N N 0.697 119.392 118.700 -0.008 0.000 2.727 70 N HA -0.160 4.580 4.740 0.000 0.000 0.251 70 N C -1.164 174.353 175.510 0.010 0.000 1.040 70 N CA 0.863 53.918 53.050 0.008 0.000 0.712 70 N CB -1.235 37.259 38.487 0.012 0.000 0.912 70 N HN 0.151 nan 8.380 nan 0.000 0.545 71 V N -2.143 117.767 119.914 -0.008 0.000 3.206 71 V HA 0.735 4.855 4.120 0.000 0.000 0.305 71 V C 0.095 176.140 176.094 -0.082 0.000 1.257 71 V CA -1.158 61.128 62.300 -0.023 0.000 1.057 71 V CB 2.263 34.065 31.823 -0.035 0.000 1.075 71 V HN 0.055 nan 8.190 nan 0.000 0.443 72 I N 1.744 122.238 120.570 -0.127 0.000 2.389 72 I HA 0.602 4.772 4.170 0.000 0.000 0.288 72 I C -0.584 175.239 176.117 -0.489 0.000 0.999 72 I CA -0.897 60.175 61.300 -0.379 0.000 1.129 72 I CB 1.906 39.700 38.000 -0.344 0.000 1.288 72 I HN 0.478 nan 8.210 nan 0.000 0.444 73 V N 6.493 125.994 119.914 -0.689 0.000 2.612 73 V HA 0.474 4.594 4.120 0.000 0.000 0.301 73 V C -0.644 174.867 176.094 -0.971 0.000 1.046 73 V CA -0.526 61.434 62.300 -0.568 0.000 0.946 73 V CB 1.726 33.318 31.823 -0.386 0.000 1.003 73 V HN 0.374 nan 8.190 nan 0.000 0.459 74 F N 2.919 122.721 119.950 -0.247 0.000 2.539 74 F HA 0.654 5.181 4.527 0.000 0.000 0.318 74 F C 0.164 175.862 175.800 -0.170 0.000 1.135 74 F CA -0.401 57.401 58.000 -0.330 0.000 0.915 74 F CB 1.804 40.574 39.000 -0.384 0.000 1.176 74 F HN 0.458 nan 8.300 nan 0.000 0.440 75 N N 0.260 118.953 118.700 -0.011 0.000 3.277 75 N HA 0.654 5.394 4.740 0.000 0.000 0.278 75 N C -1.578 174.171 175.510 0.399 0.000 1.544 75 N CA -0.523 52.666 53.050 0.231 0.000 0.869 75 N CB 2.386 40.924 38.487 0.085 0.000 1.584 75 N HN 0.484 nan 8.380 nan 0.000 0.564 76 S N -0.766 115.270 115.700 0.560 0.000 2.671 76 S HA 0.869 5.339 4.470 0.000 0.000 0.277 76 S C -1.434 173.416 174.600 0.418 0.000 1.165 76 S CA -0.809 57.711 58.200 0.533 0.000 0.822 76 S CB 2.559 66.026 63.200 0.445 0.000 1.150 76 S HN 0.758 nan 8.310 nan 0.000 0.479 77 R N -0.084 120.527 120.500 0.185 0.000 2.824 77 R HA 0.387 4.727 4.340 0.000 0.000 0.267 77 R C -1.963 174.321 176.300 -0.027 0.000 1.035 77 R CA -0.990 55.068 56.100 -0.070 0.000 0.887 77 R CB 0.510 30.442 30.300 -0.613 0.000 1.262 77 R HN 0.418 nan 8.270 nan 0.000 0.487 78 Q N 1.738 121.509 119.800 -0.049 0.000 2.260 78 Q HA 0.388 4.728 4.340 0.000 0.000 0.238 78 Q C -2.117 173.850 176.000 -0.056 0.000 0.948 78 Q CA -1.860 53.932 55.803 -0.017 0.000 0.895 78 Q CB 1.454 30.185 28.738 -0.011 0.000 1.218 78 Q HN 0.468 nan 8.270 nan 0.000 0.470 79 P HA -0.059 nan 4.420 nan 0.000 0.268 79 P C -0.699 176.567 177.300 -0.056 0.000 1.205 79 P CA 0.359 63.443 63.100 -0.028 0.000 0.771 79 P CB 0.349 32.045 31.700 -0.007 0.000 0.858 80 N N -1.148 117.507 118.700 -0.076 0.000 2.741 80 N HA -0.162 4.578 4.740 0.000 0.000 0.250 80 N C -0.200 175.258 175.510 -0.087 0.000 1.115 80 N CA 0.442 53.449 53.050 -0.073 0.000 0.724 80 N CB -1.161 37.300 38.487 -0.043 0.000 1.090 80 N HN 0.683 nan 8.380 nan 0.000 0.558 81 A N 0.123 122.864 122.820 -0.132 0.000 2.527 81 A HA 0.809 5.129 4.320 0.000 0.000 0.293 81 A C -2.432 175.029 177.584 -0.205 0.000 1.117 81 A CA -1.073 50.888 52.037 -0.127 0.000 0.723 81 A CB 1.576 20.521 19.000 -0.092 0.000 1.313 81 A HN -0.007 nan 8.150 nan 0.000 0.411 82 P HA 0.218 nan 4.420 nan 0.000 0.276 82 P C -0.788 176.423 177.300 -0.148 0.000 1.252 82 P CA -0.329 62.685 63.100 -0.143 0.000 0.802 82 P CB 0.441 32.123 31.700 -0.029 0.000 1.035 83 W N 0.495 121.762 121.300 -0.056 0.000 2.170 83 W HA 0.092 4.752 4.660 0.000 0.000 0.342 83 W C 1.081 177.599 176.519 -0.001 0.000 1.294 83 W CA -0.348 56.966 57.345 -0.051 0.000 1.246 83 W CB -0.029 29.386 29.460 -0.074 0.000 1.156 83 W HN 0.219 nan 8.180 nan 0.000 0.572 84 L N 1.544 122.973 121.223 0.343 0.000 3.011 84 L HA 0.334 4.674 4.340 0.000 0.000 0.185 84 L C 0.111 177.107 176.870 0.208 0.000 1.457 84 L CA -1.120 53.854 54.840 0.224 0.000 1.482 84 L CB -0.643 41.541 42.059 0.208 0.000 2.432 84 L HN -0.037 nan 8.230 nan 0.000 0.546 85 V N 1.080 121.095 119.914 0.169 0.000 2.415 85 V HA 0.023 4.143 4.120 0.000 0.000 0.267 85 V C 0.185 176.383 176.094 0.173 0.000 1.042 85 V CA -0.331 62.052 62.300 0.137 0.000 1.000 85 V CB -0.131 31.750 31.823 0.097 0.000 1.015 85 V HN 0.646 nan 8.190 nan 0.000 0.478 86 E N 5.451 125.732 120.200 0.135 0.000 2.343 86 E HA 0.418 4.768 4.350 0.000 0.000 0.269 86 E C -0.761 175.931 176.600 0.153 0.000 1.047 86 E CA -0.852 55.629 56.400 0.135 0.000 0.874 86 E CB 1.012 30.726 29.700 0.023 0.000 1.033 86 E HN 0.529 nan 8.360 nan 0.000 0.409 87 Q N 1.840 121.778 119.800 0.230 0.000 2.345 87 Q HA 0.445 4.785 4.340 0.000 0.000 0.268 87 Q C -0.519 175.626 176.000 0.242 0.000 1.054 87 Q CA -0.717 55.227 55.803 0.235 0.000 0.835 87 Q CB 2.246 31.178 28.738 0.323 0.000 1.339 87 Q HN 0.692 nan 8.270 nan 0.000 0.447 88 R N -0.643 119.963 120.500 0.177 0.000 2.740 88 R HA 0.783 5.123 4.340 0.000 0.000 0.273 88 R C -1.013 175.372 176.300 0.142 0.000 0.998 88 R CA -0.949 55.240 56.100 0.148 0.000 0.900 88 R CB 1.065 31.390 30.300 0.041 0.000 1.223 88 R HN 0.226 nan 8.270 nan 0.000 0.466 89 V N 1.540 121.545 119.914 0.151 0.000 2.487 89 V HA 0.287 4.407 4.120 0.000 0.000 0.298 89 V C -0.051 176.082 176.094 0.065 0.000 1.028 89 V CA -0.710 61.659 62.300 0.116 0.000 0.860 89 V CB 1.944 33.870 31.823 0.171 0.000 0.991 89 V HN 0.854 nan 8.190 nan 0.000 0.427 90 S N 4.310 120.039 115.700 0.047 0.000 2.580 90 S HA 0.334 4.804 4.470 0.000 0.000 0.274 90 S C 0.410 175.036 174.600 0.043 0.000 1.329 90 S CA -0.221 58.000 58.200 0.036 0.000 1.036 90 S CB 0.249 63.466 63.200 0.028 0.000 0.919 90 S HN 0.918 nan 8.310 nan 0.000 0.515 91 N N 0.991 119.717 118.700 0.043 0.000 2.411 91 N HA -0.131 4.609 4.740 0.000 0.000 0.286 91 N C 0.481 176.045 175.510 0.089 0.000 1.382 91 N CA 0.191 53.275 53.050 0.056 0.000 0.630 91 N CB -0.785 37.731 38.487 0.048 0.000 0.904 91 N HN 0.360 nan 8.380 nan 0.000 0.516 92 V N 2.934 122.917 119.914 0.116 0.000 2.270 92 V HA -0.220 3.900 4.120 0.000 0.000 0.245 92 V C 2.524 178.793 176.094 0.291 0.000 1.043 92 V CA 2.533 64.961 62.300 0.214 0.000 1.014 92 V CB -0.853 31.107 31.823 0.229 0.000 0.645 92 V HN 0.789 nan 8.190 nan 0.000 0.447 93 A N 0.520 123.464 122.820 0.206 0.000 1.986 93 A HA -0.280 4.040 4.320 0.000 0.000 0.220 93 A C 1.981 179.685 177.584 0.201 0.000 1.171 93 A CA 2.359 54.520 52.037 0.207 0.000 0.640 93 A CB -0.836 18.223 19.000 0.098 0.000 0.811 93 A HN 0.614 nan 8.150 nan 0.000 0.451 94 N N -0.025 118.755 118.700 0.133 0.000 2.309 94 N HA -0.109 4.631 4.740 0.000 0.000 0.182 94 N C 1.694 177.246 175.510 0.070 0.000 1.018 94 N CA 1.291 54.395 53.050 0.090 0.000 0.876 94 N CB -0.187 38.336 38.487 0.061 0.000 0.972 94 N HN 0.522 nan 8.380 nan 0.000 0.434 95 Q N -0.866 118.962 119.800 0.047 0.000 2.311 95 Q HA 0.063 4.403 4.340 0.000 0.000 0.203 95 Q C 0.871 176.757 176.000 -0.191 0.000 0.954 95 Q CA 0.696 56.443 55.803 -0.094 0.000 0.885 95 Q CB -0.186 28.445 28.738 -0.178 0.000 0.963 95 Q HN 0.452 nan 8.270 nan 0.000 0.471 96 F N 0.411 120.406 119.950 0.074 0.000 2.765 96 F HA 0.125 4.652 4.527 0.000 0.000 0.302 96 F C 0.845 176.675 175.800 0.050 0.000 1.111 96 F CA -0.527 57.511 58.000 0.064 0.000 1.359 96 F CB 0.280 39.309 39.000 0.048 0.000 1.097 96 F HN -0.085 nan 8.300 nan 0.000 0.577 97 I N 1.220 121.895 120.570 0.175 0.000 2.906 97 I HA -0.029 4.141 4.170 0.000 0.000 0.302 97 I C 1.502 177.681 176.117 0.103 0.000 1.220 97 I CA 1.206 62.577 61.300 0.118 0.000 1.441 97 I CB -0.717 37.329 38.000 0.078 0.000 1.336 97 I HN 0.510 nan 8.210 nan 0.000 0.565 98 G N 4.105 112.961 108.800 0.094 0.000 2.176 98 G HA2 -0.260 3.700 3.960 0.000 0.000 0.232 98 G HA3 -0.260 3.700 3.960 0.000 0.000 0.232 98 G C 0.957 175.916 174.900 0.098 0.000 0.986 98 G CA 0.454 45.603 45.100 0.081 0.000 0.643 98 G HN 0.557 nan 8.290 nan 0.000 0.522 99 S N -0.168 115.610 115.700 0.131 0.000 2.365 99 S HA 0.413 4.883 4.470 0.000 0.000 0.194 99 S C 1.757 176.414 174.600 0.094 0.000 1.093 99 S CA 2.092 60.378 58.200 0.142 0.000 1.224 99 S CB -0.499 62.817 63.200 0.194 0.000 0.961 99 S HN 2.300 nan 8.310 nan 0.000 0.412 100 G N -0.281 108.563 108.800 0.074 0.000 2.871 100 G HA2 0.298 4.258 3.960 0.000 0.000 0.262 100 G HA3 0.298 4.258 3.960 0.000 0.000 0.262 100 G C 0.762 175.686 174.900 0.041 0.000 1.126 100 G CA 0.231 45.361 45.100 0.049 0.000 1.130 100 G HN 1.521 nan 8.290 nan 0.000 0.549 101 G N -0.296 108.521 108.800 0.028 0.000 2.179 101 G HA2 0.033 3.993 3.960 0.000 0.000 0.260 101 G HA3 0.033 3.993 3.960 0.000 0.000 0.260 101 G C 0.334 175.256 174.900 0.036 0.000 0.977 101 G CA 1.505 46.618 45.100 0.022 0.000 0.641 101 G HN 2.253 nan 8.290 nan 0.000 0.533 102 K N -1.994 118.440 120.400 0.056 0.000 2.642 102 K HA 0.824 5.144 4.320 0.000 0.000 0.290 102 K C -0.779 175.892 176.600 0.118 0.000 1.006 102 K CA -0.555 55.780 56.287 0.079 0.000 0.869 102 K CB 1.026 33.577 32.500 0.084 0.000 1.499 102 K HN 1.603 nan 8.250 nan 0.000 0.403 103 A N 1.273 124.171 122.820 0.130 0.000 2.610 103 A HA 0.775 5.095 4.320 0.000 0.000 0.291 103 A C -1.517 176.111 177.584 0.074 0.000 1.086 103 A CA -1.037 51.109 52.037 0.182 0.000 0.677 103 A CB 1.726 20.944 19.000 0.363 0.000 1.278 103 A HN 0.888 nan 8.150 nan 0.000 0.414 104 M N 0.160 119.787 119.600 0.046 0.000 2.386 104 M HA 0.798 5.278 4.480 0.000 0.000 0.293 104 M C -1.915 174.333 176.300 -0.086 0.000 1.120 104 M CA -0.763 54.446 55.300 -0.150 0.000 0.909 104 M CB 2.026 34.454 32.600 -0.287 0.000 1.661 104 M HN 0.313 nan 8.290 nan 0.000 0.452 105 V N 2.100 121.950 119.914 -0.107 0.000 2.444 105 V HA 0.595 4.715 4.120 0.000 0.000 0.294 105 V C -0.332 175.766 176.094 0.006 0.000 1.022 105 V CA -0.266 62.054 62.300 0.033 0.000 0.850 105 V CB 1.872 33.780 31.823 0.142 0.000 0.992 105 V HN 1.020 nan 8.190 nan 0.000 0.426 106 T N 4.206 118.743 114.554 -0.028 0.000 2.855 106 T HA 0.667 5.017 4.350 0.000 0.000 0.281 106 T C -0.527 174.116 174.700 -0.095 0.000 1.007 106 T CA -0.451 61.561 62.100 -0.147 0.000 1.009 106 T CB 1.886 70.602 68.868 -0.253 0.000 0.983 106 T HN 0.347 nan 8.240 nan 0.000 0.455 107 V N 3.739 123.548 119.914 -0.174 0.000 2.444 107 V HA 0.501 4.621 4.120 0.000 0.000 0.294 107 V C -1.077 174.923 176.094 -0.157 0.000 1.022 107 V CA -0.891 61.382 62.300 -0.046 0.000 0.850 107 V CB 0.986 32.825 31.823 0.027 0.000 0.992 107 V HN 0.789 nan 8.190 nan 0.000 0.426 108 F N 2.552 122.508 119.950 0.009 0.000 2.415 108 F HA 0.439 4.966 4.527 0.000 0.000 0.348 108 F C 0.440 176.122 175.800 -0.197 0.000 1.119 108 F CA -0.585 57.313 58.000 -0.169 0.000 1.069 108 F CB 1.268 40.032 39.000 -0.392 0.000 1.124 108 F HN 0.419 nan 8.300 nan 0.000 0.472 109 D N 2.903 123.310 120.400 0.012 0.000 2.428 109 D HA 0.088 4.728 4.640 0.000 0.000 0.221 109 D C 0.228 176.443 176.300 -0.141 0.000 1.123 109 D CA -0.111 53.872 54.000 -0.028 0.000 0.869 109 D CB 0.216 41.057 40.800 0.069 0.000 1.032 109 D HN 0.492 nan 8.370 nan 0.000 0.506 110 H N 3.078 122.157 119.070 0.016 0.000 2.568 110 H HA 0.246 4.802 4.556 0.000 0.000 0.302 110 H C 1.632 176.927 175.328 -0.055 0.000 1.065 110 H CA 0.431 56.478 56.048 -0.003 0.000 1.140 110 H CB 0.500 30.260 29.762 -0.003 0.000 1.474 110 H HN 0.735 nan 8.280 nan 0.000 0.545 111 G N 2.124 110.914 108.800 -0.018 0.000 5.155 111 G HA2 -0.418 3.542 3.960 0.000 0.000 0.239 111 G HA3 -0.418 3.542 3.960 0.000 0.000 0.239 111 G C 1.263 176.114 174.900 -0.082 0.000 1.409 111 G CA 0.598 45.672 45.100 -0.044 0.000 0.927 111 G HN 0.531 nan 8.290 nan 0.000 0.710 112 D N 1.542 121.916 120.400 -0.044 0.000 2.333 112 D HA 0.181 4.821 4.640 0.000 0.000 0.208 112 D C 0.924 177.184 176.300 -0.068 0.000 0.984 112 D CA 1.072 55.039 54.000 -0.054 0.000 0.873 112 D CB 0.245 41.024 40.800 -0.035 0.000 0.935 112 D HN 0.621 nan 8.370 nan 0.000 0.521 113 K N -1.067 119.303 120.400 -0.049 0.000 2.509 113 K HA 0.398 4.718 4.320 0.000 0.000 0.266 113 K C -1.660 174.952 176.600 0.021 0.000 0.987 113 K CA -0.803 55.487 56.287 0.005 0.000 0.868 113 K CB 1.945 34.483 32.500 0.063 0.000 1.421 113 K HN -0.181 nan 8.250 nan 0.000 0.444 114 Y N 1.370 121.804 120.300 0.224 0.000 2.335 114 Y HA 0.226 4.776 4.550 0.000 0.000 0.338 114 Y C -0.173 175.844 175.900 0.196 0.000 0.977 114 Y CA -0.507 57.715 58.100 0.203 0.000 1.114 114 Y CB 1.992 40.588 38.460 0.227 0.000 1.182 114 Y HN 0.396 nan 8.280 nan 0.000 0.463 115 Q N 3.415 123.442 119.800 0.379 0.000 2.340 115 Q HA 0.580 4.920 4.340 0.000 0.000 0.259 115 Q C -1.663 174.524 176.000 0.311 0.000 0.964 115 Q CA -0.606 55.388 55.803 0.319 0.000 0.900 115 Q CB 0.991 29.948 28.738 0.364 0.000 1.228 115 Q HN 0.562 nan 8.270 nan 0.000 0.449 116 V N 4.827 124.839 119.914 0.164 0.000 2.370 116 V HA 0.403 4.523 4.120 0.000 0.000 0.279 116 V C -0.368 175.804 176.094 0.132 0.000 1.029 116 V CA -0.629 61.753 62.300 0.137 0.000 0.870 116 V CB 1.576 33.441 31.823 0.071 0.000 0.984 116 V HN 0.574 nan 8.190 nan 0.000 0.451 117 V N 6.476 126.485 119.914 0.159 0.000 2.487 117 V HA 0.504 4.624 4.120 0.000 0.000 0.298 117 V C -0.215 175.921 176.094 0.071 0.000 1.028 117 V CA -0.449 61.929 62.300 0.129 0.000 0.860 117 V CB 1.983 33.937 31.823 0.219 0.000 0.991 117 V HN 0.681 nan 8.190 nan 0.000 0.427 118 I N 5.007 125.588 120.570 0.019 0.000 2.321 118 I HA 0.389 4.559 4.170 0.000 0.000 0.291 118 I C 0.906 177.006 176.117 -0.028 0.000 0.998 118 I CA 0.062 61.334 61.300 -0.047 0.000 1.227 118 I CB 0.694 38.555 38.000 -0.233 0.000 1.368 118 I HN 0.893 nan 8.210 nan 0.000 0.466 119 N N 4.116 122.822 118.700 0.010 0.000 1.911 119 N HA -0.311 4.429 4.740 0.000 0.000 0.160 119 N C 0.551 176.088 175.510 0.045 0.000 0.585 119 N CA 1.873 54.947 53.050 0.041 0.000 1.293 119 N CB -0.414 38.108 38.487 0.059 0.000 1.355 119 N HN 0.701 nan 8.380 nan 0.000 0.425 120 E N 1.105 121.332 120.200 0.044 0.000 2.526 120 E HA 0.139 4.489 4.350 0.000 0.000 0.208 120 E C -0.338 176.287 176.600 0.043 0.000 0.997 120 E CA -0.036 56.395 56.400 0.051 0.000 0.961 120 E CB 0.638 30.366 29.700 0.047 0.000 1.030 120 E HN 0.179 nan 8.360 nan 0.000 0.483 121 K N 1.727 122.143 120.400 0.027 0.000 2.240 121 K HA 0.200 4.520 4.320 0.000 0.000 0.271 121 K C -0.782 175.831 176.600 0.022 0.000 1.018 121 K CA -0.183 56.114 56.287 0.016 0.000 0.874 121 K CB 1.188 33.686 32.500 -0.002 0.000 1.098 121 K HN -0.217 nan 8.250 nan 0.000 0.458 122 T N 3.459 118.029 114.554 0.026 0.000 2.779 122 T HA 0.050 4.400 4.350 0.000 0.000 0.296 122 T C 1.179 175.881 174.700 0.004 0.000 0.938 122 T CA -0.456 61.662 62.100 0.031 0.000 1.119 122 T CB 0.839 69.719 68.868 0.020 0.000 0.891 122 T HN 0.547 nan 8.240 nan 0.000 0.526 123 V N 2.264 122.175 119.914 -0.005 0.000 3.644 123 V HA 0.581 4.701 4.120 0.000 0.000 0.267 123 V C 0.479 176.517 176.094 -0.095 0.000 1.277 123 V CA 0.161 62.446 62.300 -0.025 0.000 1.096 123 V CB -0.333 31.502 31.823 0.019 0.000 0.828 123 V HN 0.783 nan 8.190 nan 0.000 0.446 124 I N -0.022 120.465 120.570 -0.137 0.000 2.763 124 I HA 0.359 4.529 4.170 0.000 0.000 0.292 124 I C -1.879 174.177 176.117 -0.101 0.000 1.610 124 I CA -0.367 60.813 61.300 -0.199 0.000 1.002 124 I CB 2.246 39.927 38.000 -0.531 0.000 1.416 124 I HN -0.027 nan 8.210 nan 0.000 0.479 125 Q N 5.779 125.553 119.800 -0.044 0.000 2.506 125 Q HA 0.230 4.570 4.340 0.000 0.000 0.242 125 Q C -1.399 174.635 176.000 0.056 0.000 1.060 125 Q CA -0.407 55.414 55.803 0.031 0.000 0.826 125 Q CB 1.220 29.961 28.738 0.005 0.000 1.169 125 Q HN 0.499 nan 8.270 nan 0.000 0.521 126 Y N 2.056 122.336 120.300 -0.033 0.000 2.486 126 Y HA 0.097 4.647 4.550 0.000 0.000 0.348 126 Y C -0.022 175.924 175.900 0.077 0.000 1.000 126 Y CA 0.021 58.123 58.100 0.004 0.000 1.253 126 Y CB 0.717 39.193 38.460 0.025 0.000 1.140 126 Y HN 0.250 nan 8.280 nan 0.000 0.526 127 T N 7.494 121.830 114.554 -0.364 0.000 2.834 127 T HA 0.105 4.455 4.350 0.000 0.000 0.298 127 T C -0.093 174.304 174.700 -0.505 0.000 0.966 127 T CA -0.424 61.494 62.100 -0.304 0.000 1.141 127 T CB 0.046 68.780 68.868 -0.223 0.000 0.905 127 T HN 0.510 nan 8.240 nan 0.000 0.535 128 K N 3.364 123.651 120.400 -0.188 0.000 2.451 128 K HA 0.033 4.353 4.320 0.000 0.000 0.280 128 K C 1.251 177.834 176.600 -0.029 0.000 1.020 128 K CA 0.069 56.344 56.287 -0.020 0.000 1.008 128 K CB 0.620 33.139 32.500 0.030 0.000 0.917 128 K HN 0.664 nan 8.250 nan 0.000 0.478 129 Q N 1.443 121.298 119.800 0.091 0.000 2.376 129 Q HA 0.153 4.493 4.340 0.000 0.000 0.206 129 Q C 0.084 176.158 176.000 0.123 0.000 0.921 129 Q CA 0.618 56.479 55.803 0.097 0.000 0.911 129 Q CB 0.457 29.299 28.738 0.173 0.000 1.032 129 Q HN 0.524 nan 8.270 nan 0.000 0.510 130 I N 0.386 121.060 120.570 0.173 0.000 2.571 130 I HA 0.212 4.382 4.170 0.000 0.000 0.289 130 I C -0.698 175.505 176.117 0.143 0.000 1.115 130 I CA -0.536 60.852 61.300 0.146 0.000 1.045 130 I CB 2.387 40.486 38.000 0.166 0.000 1.238 130 I HN -0.146 nan 8.210 nan 0.000 0.424 131 S N 3.156 118.908 115.700 0.086 0.000 2.632 131 S HA 0.903 5.373 4.470 0.000 0.000 0.271 131 S C 0.237 174.880 174.600 0.072 0.000 1.260 131 S CA -0.258 57.978 58.200 0.060 0.000 1.010 131 S CB 1.763 64.979 63.200 0.027 0.000 0.965 131 S HN 1.017 nan 8.310 nan 0.000 0.534 132 G N 0.585 109.424 108.800 0.064 0.000 2.361 132 G HA2 0.264 4.224 3.960 0.000 0.000 0.305 132 G HA3 0.264 4.224 3.960 0.000 0.000 0.305 132 G C -1.182 173.768 174.900 0.084 0.000 1.367 132 G CA -0.984 44.157 45.100 0.069 0.000 0.951 132 G HN 0.627 nan 8.290 nan 0.000 0.615 133 T N 1.372 115.967 114.554 0.068 0.000 2.845 133 T HA 0.593 4.943 4.350 0.000 0.000 0.288 133 T C 0.408 175.152 174.700 0.073 0.000 0.980 133 T CA 0.097 62.238 62.100 0.068 0.000 1.071 133 T CB 1.230 70.125 68.868 0.044 0.000 0.941 133 T HN 0.600 nan 8.240 nan 0.000 0.487 134 T N 2.456 117.061 114.554 0.084 0.000 2.780 134 T HA 0.310 4.660 4.350 0.000 0.000 0.294 134 T C 1.193 175.901 174.700 0.015 0.000 0.949 134 T CA -0.599 61.535 62.100 0.058 0.000 1.074 134 T CB 0.803 69.714 68.868 0.072 0.000 0.910 134 T HN 0.699 nan 8.240 nan 0.000 0.501 135 S N 1.193 116.886 115.700 -0.011 0.000 2.687 135 S HA 0.364 4.834 4.470 0.000 0.000 0.247 135 S C 0.490 175.053 174.600 -0.062 0.000 1.050 135 S CA -0.479 57.704 58.200 -0.028 0.000 1.063 135 S CB 0.563 63.753 63.200 -0.016 0.000 1.039 135 S HN 0.410 nan 8.310 nan 0.000 0.580 136 S N 0.663 116.321 115.700 -0.070 0.000 2.556 136 S HA 0.747 5.217 4.470 0.000 0.000 0.271 136 S C -1.402 173.154 174.600 -0.073 0.000 1.135 136 S CA -0.796 57.350 58.200 -0.089 0.000 0.858 136 S CB 1.717 64.870 63.200 -0.078 0.000 1.114 136 S HN 0.372 nan 8.310 nan 0.000 0.468 137 L N 2.060 123.246 121.223 -0.063 0.000 2.388 137 L HA 0.802 5.142 4.340 0.000 0.000 0.264 137 L C -0.410 176.495 176.870 0.057 0.000 0.998 137 L CA -0.671 54.184 54.840 0.026 0.000 0.817 137 L CB 2.304 44.408 42.059 0.076 0.000 1.338 137 L HN 0.788 nan 8.230 nan 0.000 0.414 138 S N 0.642 116.404 115.700 0.103 0.000 2.569 138 S HA 0.687 5.157 4.470 0.000 0.000 0.280 138 S C -1.544 173.179 174.600 0.206 0.000 1.111 138 S CA -0.677 57.603 58.200 0.133 0.000 0.887 138 S CB 2.353 65.616 63.200 0.104 0.000 1.095 138 S HN 0.524 nan 8.310 nan 0.000 0.476 139 Y N 1.916 122.249 120.300 0.054 0.000 2.333 139 Y HA 0.554 5.104 4.550 0.000 0.000 0.324 139 Y C -1.511 174.428 175.900 0.064 0.000 1.033 139 Y CA -1.403 56.721 58.100 0.041 0.000 1.224 139 Y CB 0.608 39.091 38.460 0.038 0.000 1.120 139 Y HN 0.943 nan 8.280 nan 0.000 0.457 140 N N 2.754 121.493 118.700 0.067 0.000 2.272 140 N HA 0.520 5.260 4.740 0.000 0.000 0.305 140 N C -1.235 174.237 175.510 -0.063 0.000 1.103 140 N CA -1.021 51.993 53.050 -0.061 0.000 0.791 140 N CB 1.840 40.362 38.487 0.058 0.000 1.356 140 N HN 0.337 nan 8.380 nan 0.000 0.486 141 S N 0.677 116.306 115.700 -0.118 0.000 2.695 141 S HA 0.113 4.583 4.470 0.000 0.000 0.275 141 S C 0.977 175.560 174.600 -0.029 0.000 1.203 141 S CA -0.580 57.577 58.200 -0.072 0.000 1.061 141 S CB 0.550 63.684 63.200 -0.111 0.000 1.152 141 S HN 0.533 nan 8.310 nan 0.000 0.495 142 T N 2.196 116.752 114.554 0.004 0.000 2.720 142 T HA -0.047 4.303 4.350 0.000 0.000 0.268 142 T C 0.650 175.347 174.700 -0.005 0.000 1.037 142 T CA 1.339 63.446 62.100 0.012 0.000 1.144 142 T CB 0.029 68.912 68.868 0.025 0.000 0.864 142 T HN 0.431 nan 8.240 nan 0.000 0.444 143 E N -1.221 118.970 120.200 -0.015 0.000 2.352 143 E HA 0.481 4.832 4.350 0.000 0.000 0.280 143 E C 0.391 176.974 176.600 -0.030 0.000 0.930 143 E CA 0.206 56.593 56.400 -0.021 0.000 0.765 143 E CB 2.215 31.903 29.700 -0.020 0.000 1.219 143 E HN 0.279 nan 8.360 nan 0.000 0.434 144 G N 2.229 111.011 108.800 -0.029 0.000 2.574 144 G HA2 -0.294 3.666 3.960 0.000 0.000 0.286 144 G HA3 -0.294 3.666 3.960 0.000 0.000 0.286 144 G C -0.017 174.859 174.900 -0.039 0.000 1.212 144 G CA 0.455 45.535 45.100 -0.034 0.000 0.979 144 G HN 0.815 nan 8.290 nan 0.000 0.557 145 T N -2.354 112.172 114.554 -0.046 0.000 2.888 145 T HA 0.679 5.029 4.350 0.000 0.000 0.284 145 T C 0.348 175.008 174.700 -0.066 0.000 1.017 145 T CA 0.681 62.751 62.100 -0.050 0.000 1.022 145 T CB 1.822 70.663 68.868 -0.045 0.000 1.013 145 T HN 1.674 nan 8.240 nan 0.000 0.465 146 S N 0.642 116.309 115.700 -0.054 0.000 2.572 146 S HA 0.152 4.622 4.470 0.000 0.000 0.279 146 S C 1.430 175.941 174.600 -0.149 0.000 1.341 146 S CA -0.650 57.514 58.200 -0.060 0.000 1.043 146 S CB -0.432 62.804 63.200 0.060 0.000 0.887 146 S HN 0.769 nan 8.310 nan 0.000 0.516 147 I N 0.841 121.203 120.570 -0.347 0.000 3.578 147 I HA 0.329 4.499 4.170 0.000 0.000 0.295 147 I C -0.493 175.299 176.117 -0.541 0.000 1.280 147 I CA 0.007 60.986 61.300 -0.535 0.000 1.347 147 I CB -0.052 37.449 38.000 -0.832 0.000 1.051 147 I HN 0.270 nan 8.210 nan 0.000 0.460 148 F N 1.446 121.314 119.950 -0.137 0.000 2.585 148 F HA 0.519 5.046 4.527 0.000 0.000 0.350 148 F C 1.080 176.875 175.800 -0.010 0.000 1.074 148 F CA -1.553 56.373 58.000 -0.123 0.000 1.032 148 F CB 0.725 39.609 39.000 -0.193 0.000 1.330 148 F HN -0.091 nan 8.300 nan 0.000 0.495 149 S N -1.163 114.674 115.700 0.229 0.000 2.593 149 S HA 0.099 4.569 4.470 0.000 0.000 0.269 149 S C 0.863 175.601 174.600 0.230 0.000 1.334 149 S CA -0.246 58.047 58.200 0.155 0.000 1.015 149 S CB 0.783 64.040 63.200 0.095 0.000 0.912 149 S HN 0.605 nan 8.310 nan 0.000 0.541 150 T N 0.733 115.390 114.554 0.172 0.000 2.737 150 T HA -0.045 4.305 4.350 0.000 0.000 0.269 150 T C 0.557 175.413 174.700 0.260 0.000 1.040 150 T CA 1.199 63.409 62.100 0.183 0.000 1.142 150 T CB -0.235 68.691 68.868 0.096 0.000 0.861 150 T HN 0.513 nan 8.240 nan 0.000 0.456 151 V N 1.826 121.858 119.914 0.197 0.000 2.444 151 V HA 0.436 4.556 4.120 0.000 0.000 0.294 151 V C -0.408 175.754 176.094 0.114 0.000 1.022 151 V CA -0.836 61.575 62.300 0.184 0.000 0.850 151 V CB 2.026 33.918 31.823 0.115 0.000 0.992 151 V HN -0.029 nan 8.190 nan 0.000 0.426 152 V N 4.291 124.244 119.914 0.065 0.000 2.435 152 V HA 0.383 4.503 4.120 0.000 0.000 0.290 152 V C 0.161 176.292 176.094 0.061 0.000 1.030 152 V CA -0.561 61.702 62.300 -0.061 0.000 0.881 152 V CB 1.758 33.347 31.823 -0.389 0.000 0.983 152 V HN 0.931 nan 8.190 nan 0.000 0.445 153 E N 3.233 123.494 120.200 0.101 0.000 2.200 153 E HA 0.632 4.982 4.350 0.000 0.000 0.283 153 E C -0.452 176.271 176.600 0.205 0.000 1.015 153 E CA -0.424 56.061 56.400 0.141 0.000 0.819 153 E CB 1.292 31.051 29.700 0.099 0.000 1.081 153 E HN 0.838 nan 8.360 nan 0.000 0.397 154 A N 3.758 126.664 122.820 0.143 0.000 2.350 154 A HA 0.609 4.929 4.320 0.000 0.000 0.324 154 A C -1.139 176.476 177.584 0.053 0.000 1.118 154 A CA -0.631 51.405 52.037 -0.002 0.000 0.783 154 A CB 1.565 20.487 19.000 -0.130 0.000 1.236 154 A HN 0.422 nan 8.150 nan 0.000 0.457 155 V N 1.793 121.681 119.914 -0.042 0.000 2.638 155 V HA 0.692 4.812 4.120 0.000 0.000 0.306 155 V C 0.115 176.060 176.094 -0.249 0.000 1.052 155 V CA -0.193 62.040 62.300 -0.111 0.000 0.885 155 V CB 2.132 33.927 31.823 -0.047 0.000 0.999 155 V HN 1.147 nan 8.190 nan 0.000 0.424 156 T N 1.049 115.436 114.554 -0.278 0.000 2.885 156 T HA 0.754 5.104 4.350 0.000 0.000 0.285 156 T C -1.258 173.199 174.700 -0.405 0.000 1.019 156 T CA -0.597 61.364 62.100 -0.231 0.000 1.010 156 T CB 1.486 70.332 68.868 -0.036 0.000 1.022 156 T HN 0.357 nan 8.240 nan 0.000 0.466 157 Y N 1.696 121.982 120.300 -0.023 0.000 2.376 157 Y HA 0.539 5.089 4.550 0.000 0.000 0.326 157 Y C 0.905 176.805 175.900 0.001 0.000 0.970 157 Y CA -0.707 57.388 58.100 -0.009 0.000 1.248 157 Y CB 1.716 40.167 38.460 -0.015 0.000 1.117 157 Y HN 1.045 nan 8.280 nan 0.000 0.476 158 T N -1.681 112.941 114.554 0.113 0.000 2.926 158 T HA 0.656 5.006 4.350 0.000 0.000 0.289 158 T C 0.724 175.470 174.700 0.076 0.000 1.054 158 T CA -0.602 61.547 62.100 0.083 0.000 1.015 158 T CB 1.710 70.610 68.868 0.053 0.000 1.167 158 T HN 1.104 nan 8.240 nan 0.000 0.526 159 G N 0.296 109.134 108.800 0.062 0.000 2.198 159 G HA2 -0.179 3.781 3.960 0.000 0.000 0.257 159 G HA3 -0.179 3.781 3.960 0.000 0.000 0.257 159 G C 0.318 175.253 174.900 0.058 0.000 1.042 159 G CA 0.292 45.423 45.100 0.052 0.000 0.791 159 G HN 0.639 nan 8.290 nan 0.000 0.502 160 L N -0.117 121.147 121.223 0.067 0.000 2.102 160 L HA 0.592 4.932 4.340 0.000 0.000 0.202 160 L C 2.241 179.144 176.870 0.054 0.000 1.076 160 L CA 2.307 57.187 54.840 0.066 0.000 0.761 160 L CB -1.060 41.048 42.059 0.081 0.000 0.921 160 L HN 0.636 nan 8.230 nan 0.000 0.444 161 A N 0.000 122.852 122.820 0.054 0.000 2.254 161 A HA 0.000 4.320 4.320 0.000 0.000 0.244 161 A CA 0.000 52.064 52.037 0.046 0.000 0.836 161 A CB 0.000 19.031 19.000 0.051 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486