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 3ipm_1_S DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA VEAHATIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEAD DATA SEQUENCE NLGVAVQHAV LKVIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR GGHLDVLYR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.597 176.600 -0.004 0.000 0.988 4 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 5 R N 1.147 121.644 120.500 -0.005 0.000 2.127 5 R HA -0.196 4.144 4.340 -0.000 0.000 0.228 5 R C 1.970 178.266 176.300 -0.007 0.000 1.125 5 R CA 2.311 58.407 56.100 -0.006 0.000 0.904 5 R CB -0.721 29.575 30.300 -0.007 0.000 0.831 5 R HN 0.745 nan 8.270 nan 0.000 0.431 6 A N 1.231 124.047 122.820 -0.007 0.000 2.023 6 A HA -0.294 4.026 4.320 -0.000 0.000 0.223 6 A C 2.381 179.962 177.584 -0.006 0.000 1.180 6 A CA 2.224 54.257 52.037 -0.007 0.000 0.659 6 A CB -0.947 18.049 19.000 -0.007 0.000 0.817 6 A HN 0.543 nan 8.150 nan 0.000 0.466 7 A N -0.823 121.995 122.820 -0.004 0.000 1.898 7 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 7 A C 2.186 179.768 177.584 -0.004 0.000 1.181 7 A CA 1.346 53.381 52.037 -0.003 0.000 0.620 7 A CB -0.497 18.502 19.000 -0.002 0.000 0.819 7 A HN 0.495 nan 8.150 nan 0.000 0.442 8 L N -0.383 120.836 121.223 -0.006 0.000 1.989 8 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 8 L C 2.540 179.403 176.870 -0.012 0.000 1.071 8 L CA 1.599 56.433 54.840 -0.009 0.000 0.749 8 L CB -0.446 41.606 42.059 -0.011 0.000 0.890 8 L HN 0.425 nan 8.230 nan 0.000 0.431 9 I N -0.719 119.844 120.570 -0.012 0.000 2.127 9 I HA -0.369 3.801 4.170 -0.000 0.000 0.241 9 I C 2.641 178.753 176.117 -0.009 0.000 1.075 9 I CA 1.408 62.700 61.300 -0.014 0.000 1.334 9 I CB -0.363 37.629 38.000 -0.013 0.000 1.040 9 I HN 0.361 nan 8.210 nan 0.000 0.405 10 Q N 1.611 121.408 119.800 -0.004 0.000 2.014 10 Q HA -0.272 4.068 4.340 -0.000 0.000 0.207 10 Q C 1.978 177.982 176.000 0.007 0.000 0.993 10 Q CA 2.048 57.852 55.803 0.002 0.000 0.850 10 Q CB -0.522 28.218 28.738 0.003 0.000 0.916 10 Q HN 0.334 nan 8.270 nan 0.000 0.417 11 N N -0.263 118.439 118.700 0.004 0.000 2.132 11 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 11 N C 1.673 177.189 175.510 0.010 0.000 1.015 11 N CA 1.439 54.493 53.050 0.008 0.000 0.864 11 N CB -0.273 38.215 38.487 0.002 0.000 1.006 11 N HN 0.343 nan 8.380 nan 0.000 0.430 12 L N 0.964 122.184 121.223 -0.005 0.000 2.007 12 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 12 L C 2.429 179.306 176.870 0.012 0.000 1.073 12 L CA 1.007 55.834 54.840 -0.022 0.000 0.744 12 L CB -0.271 41.756 42.059 -0.054 0.000 0.898 12 L HN 0.160 nan 8.230 nan 0.000 0.435 13 R N -0.082 120.428 120.500 0.016 0.000 2.139 13 R HA -0.212 4.128 4.340 -0.000 0.000 0.243 13 R C 1.734 178.079 176.300 0.076 0.000 1.145 13 R CA 1.620 57.747 56.100 0.044 0.000 0.976 13 R CB -0.512 29.803 30.300 0.026 0.000 0.866 13 R HN 0.491 nan 8.270 nan 0.000 0.449 14 D N 0.419 120.856 120.400 0.061 0.000 2.078 14 D HA -0.135 4.505 4.640 -0.000 0.000 0.193 14 D C 2.074 178.430 176.300 0.092 0.000 0.990 14 D CA 2.036 56.074 54.000 0.062 0.000 0.827 14 D CB -0.404 40.422 40.800 0.042 0.000 0.975 14 D HN 0.235 nan 8.370 nan 0.000 0.451 15 S N -0.754 115.027 115.700 0.134 0.000 2.440 15 S HA -0.196 4.274 4.470 -0.000 0.000 0.238 15 S C 0.663 175.437 174.600 0.291 0.000 1.010 15 S CA 0.721 59.042 58.200 0.202 0.000 0.972 15 S CB -0.384 62.969 63.200 0.256 0.000 0.774 15 S HN 0.180 nan 8.310 nan 0.000 0.501 16 Y N 1.884 122.180 120.300 -0.007 0.000 2.837 16 Y HA 0.549 5.099 4.550 -0.000 0.000 0.356 16 Y C 0.574 176.475 175.900 0.002 0.000 1.035 16 Y CA -1.206 56.890 58.100 -0.008 0.000 1.165 16 Y CB 0.571 39.023 38.460 -0.012 0.000 1.147 16 Y HN 0.152 nan 8.280 nan 0.000 0.628 17 T N -0.378 114.216 114.554 0.066 0.000 2.862 17 T HA 0.102 4.452 4.350 -0.000 0.000 0.276 17 T C 1.497 176.232 174.700 0.058 0.000 0.974 17 T CA -0.283 61.852 62.100 0.058 0.000 0.966 17 T CB 1.086 69.975 68.868 0.035 0.000 1.072 17 T HN 0.599 nan 8.240 nan 0.000 0.538 18 E N 0.397 120.645 120.200 0.079 0.000 2.070 18 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 18 E C 2.054 178.726 176.600 0.119 0.000 1.004 18 E CA 2.390 58.861 56.400 0.117 0.000 0.805 18 E CB -0.795 28.970 29.700 0.108 0.000 0.744 18 E HN 0.901 nan 8.360 nan 0.000 0.451 19 T N -1.466 113.130 114.554 0.070 0.000 2.946 19 T HA -0.061 4.289 4.350 -0.000 0.000 0.271 19 T C 2.089 176.790 174.700 0.001 0.000 1.104 19 T CA 1.421 63.571 62.100 0.083 0.000 1.114 19 T CB -0.171 68.717 68.868 0.033 0.000 0.867 19 T HN -0.046 nan 8.240 nan 0.000 0.513 20 S N 2.029 117.708 115.700 -0.034 0.000 2.362 20 S HA -0.057 4.413 4.470 -0.000 0.000 0.221 20 S C 2.568 177.087 174.600 -0.134 0.000 1.032 20 S CA 1.147 59.268 58.200 -0.132 0.000 0.973 20 S CB -0.396 62.678 63.200 -0.209 0.000 0.849 20 S HN 0.852 nan 8.310 nan 0.000 0.465 21 S N 1.565 117.249 115.700 -0.026 0.000 2.395 21 S HA 0.006 4.476 4.470 -0.000 0.000 0.225 21 S C 1.662 176.264 174.600 0.002 0.000 1.027 21 S CA 0.455 58.669 58.200 0.023 0.000 0.965 21 S CB -0.715 62.610 63.200 0.209 0.000 0.812 21 S HN 0.392 nan 8.310 nan 0.000 0.482 22 F N 3.595 123.453 119.950 -0.152 0.000 2.126 22 F HA 0.095 4.622 4.527 -0.000 0.000 0.299 22 F C 2.468 178.042 175.800 -0.378 0.000 1.096 22 F CA 0.407 58.179 58.000 -0.378 0.000 1.255 22 F CB -1.205 37.611 39.000 -0.307 0.000 0.997 22 F HN 0.285 nan 8.300 nan 0.000 0.479 23 A N 0.097 122.682 122.820 -0.391 0.000 1.883 23 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 23 A C 2.393 179.687 177.584 -0.483 0.000 1.186 23 A CA 2.191 53.937 52.037 -0.485 0.000 0.624 23 A CB -1.442 17.364 19.000 -0.323 0.000 0.822 23 A HN 0.253 nan 8.150 nan 0.000 0.444 24 V N 0.614 120.240 119.914 -0.481 0.000 2.380 24 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 24 V C 2.425 177.965 176.094 -0.923 0.000 1.063 24 V CA 1.843 63.717 62.300 -0.709 0.000 1.055 24 V CB -0.730 30.634 31.823 -0.765 0.000 0.657 24 V HN 0.527 nan 8.190 nan 0.000 0.455 25 I N 0.191 120.356 120.570 -0.674 0.000 2.226 25 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 25 I C 2.541 178.505 176.117 -0.255 0.000 1.100 25 I CA 1.659 62.706 61.300 -0.422 0.000 1.374 25 I CB -1.115 36.637 38.000 -0.414 0.000 1.057 25 I HN 0.507 nan 8.210 nan 0.000 0.413 26 E N 0.486 120.445 120.200 -0.403 0.000 2.031 26 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 26 E C 1.984 178.480 176.600 -0.173 0.000 0.994 26 E CA 1.197 57.407 56.400 -0.317 0.000 0.800 26 E CB -0.211 29.206 29.700 -0.471 0.000 0.752 26 E HN 0.291 nan 8.360 nan 0.000 0.447 27 E N 0.417 120.490 120.200 -0.211 0.000 2.209 27 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 27 E C 1.400 178.058 176.600 0.096 0.000 0.993 27 E CA 1.099 57.440 56.400 -0.097 0.000 0.819 27 E CB -0.153 29.454 29.700 -0.156 0.000 0.745 27 E HN 0.333 nan 8.360 nan 0.000 0.477 28 W N 0.046 121.288 121.300 -0.097 0.000 2.443 28 W HA 0.232 4.892 4.660 -0.000 0.000 0.296 28 W C 2.333 178.821 176.519 -0.052 0.000 1.202 28 W CA 0.952 58.258 57.345 -0.064 0.000 1.312 28 W CB -1.213 28.216 29.460 -0.053 0.000 1.120 28 W HN 0.207 nan 8.180 nan 0.000 0.536 29 A N -0.224 122.697 122.820 0.169 0.000 2.067 29 A HA 0.215 4.535 4.320 -0.000 0.000 0.219 29 A C 1.830 179.439 177.584 0.042 0.000 1.158 29 A CA 1.869 53.954 52.037 0.080 0.000 0.661 29 A CB -0.663 18.362 19.000 0.043 0.000 0.801 29 A HN 0.074 nan 8.150 nan 0.000 0.452 30 A N -1.099 121.740 122.820 0.031 0.000 3.469 30 A HA 0.523 4.843 4.320 -0.000 0.000 0.198 30 A C 2.174 179.772 177.584 0.023 0.000 2.008 30 A CA 0.800 52.843 52.037 0.009 0.000 1.746 30 A CB -1.345 17.641 19.000 -0.022 0.000 1.237 30 A HN 0.732 nan 8.150 nan 0.000 0.358 31 G N -0.560 108.249 108.800 0.016 0.000 2.681 31 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 31 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 31 G C 1.482 176.406 174.900 0.040 0.000 1.210 31 G CA 2.470 47.583 45.100 0.022 0.000 0.783 31 G HN 0.570 nan 8.290 nan 0.000 0.609 32 T N 1.445 116.045 114.554 0.077 0.000 2.565 32 T HA -0.217 4.133 4.350 -0.000 0.000 0.265 32 T C 2.381 177.095 174.700 0.024 0.000 1.082 32 T CA 1.529 63.675 62.100 0.076 0.000 1.173 32 T CB -0.496 68.473 68.868 0.168 0.000 0.864 32 T HN 0.189 nan 8.240 nan 0.000 0.425 33 L N 0.386 121.622 121.223 0.022 0.000 2.051 33 L HA -0.259 4.081 4.340 -0.000 0.000 0.214 33 L C 2.956 179.831 176.870 0.008 0.000 1.076 33 L CA 1.531 56.372 54.840 0.003 0.000 0.758 33 L CB -0.557 41.508 42.059 0.011 0.000 0.890 33 L HN 0.274 nan 8.230 nan 0.000 0.433 34 Q N -0.218 119.590 119.800 0.014 0.000 1.985 34 Q HA -0.275 4.065 4.340 -0.000 0.000 0.207 34 Q C 2.056 178.066 176.000 0.016 0.000 0.996 34 Q CA 2.011 57.822 55.803 0.014 0.000 0.851 34 Q CB -0.324 28.422 28.738 0.013 0.000 0.921 34 Q HN 0.285 nan 8.270 nan 0.000 0.418 35 E N 0.334 120.545 120.200 0.019 0.000 2.114 35 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 35 E C 1.679 178.296 176.600 0.028 0.000 1.008 35 E CA 1.547 57.962 56.400 0.023 0.000 0.810 35 E CB -0.453 29.262 29.700 0.024 0.000 0.739 35 E HN 0.445 nan 8.360 nan 0.000 0.456 36 I N 0.515 121.098 120.570 0.021 0.000 2.068 36 I HA -0.320 3.850 4.170 -0.000 0.000 0.238 36 I C 2.681 178.819 176.117 0.035 0.000 1.046 36 I CA 2.093 63.410 61.300 0.029 0.000 1.306 36 I CB -0.562 37.441 38.000 0.004 0.000 1.023 36 I HN 0.278 nan 8.210 nan 0.000 0.399 37 E N 0.983 121.196 120.200 0.021 0.000 2.204 37 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 37 E C 2.226 178.838 176.600 0.020 0.000 0.990 37 E CA 1.131 57.542 56.400 0.018 0.000 0.821 37 E CB -0.166 29.541 29.700 0.012 0.000 0.750 37 E HN 0.568 nan 8.360 nan 0.000 0.477 38 G N 1.370 110.184 108.800 0.024 0.000 2.421 38 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 38 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 38 G C 1.572 176.490 174.900 0.029 0.000 1.171 38 G CA 0.796 45.910 45.100 0.024 0.000 0.775 38 G HN 0.249 nan 8.290 nan 0.000 0.543 39 I N 1.323 121.918 120.570 0.042 0.000 2.394 39 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 39 I C 3.275 179.407 176.117 0.026 0.000 1.136 39 I CA 0.704 62.035 61.300 0.051 0.000 1.425 39 I CB -0.228 37.833 38.000 0.102 0.000 1.079 39 I HN 0.253 nan 8.210 nan 0.000 0.425 40 A N 1.160 123.993 122.820 0.021 0.000 1.851 40 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 40 A C 2.325 179.912 177.584 0.005 0.000 1.195 40 A CA 1.632 53.670 52.037 0.002 0.000 0.622 40 A CB -0.418 18.586 19.000 0.006 0.000 0.831 40 A HN 0.197 nan 8.150 nan 0.000 0.444 41 K N -0.174 120.234 120.400 0.012 0.000 2.097 41 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 41 K C 2.278 178.888 176.600 0.018 0.000 1.049 41 K CA 1.317 57.612 56.287 0.014 0.000 0.933 41 K CB -0.857 31.652 32.500 0.014 0.000 0.717 41 K HN 0.479 nan 8.250 nan 0.000 0.442 42 A N 1.486 124.316 122.820 0.018 0.000 1.883 42 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 42 A C 2.433 180.029 177.584 0.019 0.000 1.186 42 A CA 2.331 54.380 52.037 0.021 0.000 0.624 42 A CB -0.629 18.385 19.000 0.023 0.000 0.822 42 A HN 0.319 nan 8.150 nan 0.000 0.444 43 A N -0.759 122.064 122.820 0.005 0.000 1.872 43 A HA 0.089 4.409 4.320 -0.000 0.000 0.214 43 A C 2.155 179.762 177.584 0.038 0.000 1.187 43 A CA 1.462 53.495 52.037 -0.007 0.000 0.614 43 A CB -1.023 17.937 19.000 -0.068 0.000 0.826 43 A HN 0.439 nan 8.150 nan 0.000 0.442 44 V N 0.328 120.265 119.914 0.037 0.000 2.439 44 V HA -0.326 3.794 4.120 -0.000 0.000 0.253 44 V C 2.458 178.604 176.094 0.085 0.000 1.074 44 V CA 2.580 64.924 62.300 0.074 0.000 1.076 44 V CB -0.673 31.173 31.823 0.038 0.000 0.664 44 V HN 0.774 nan 8.190 nan 0.000 0.461 45 E N -0.240 119.995 120.200 0.058 0.000 2.057 45 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 45 E C 2.289 178.928 176.600 0.065 0.000 0.969 45 E CA 0.793 57.220 56.400 0.045 0.000 0.812 45 E CB -0.199 29.518 29.700 0.029 0.000 0.777 45 E HN 0.480 nan 8.360 nan 0.000 0.455 46 A N 1.012 123.871 122.820 0.065 0.000 2.093 46 A HA -0.275 4.045 4.320 -0.000 0.000 0.222 46 A C 1.917 179.573 177.584 0.121 0.000 1.162 46 A CA 1.946 54.025 52.037 0.070 0.000 0.655 46 A CB -1.065 17.962 19.000 0.046 0.000 0.805 46 A HN 0.571 nan 8.150 nan 0.000 0.461 47 H N -0.700 118.372 119.070 0.004 0.000 2.256 47 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 47 H C 2.374 177.713 175.328 0.017 0.000 1.071 47 H CA 1.165 57.217 56.048 0.006 0.000 1.280 47 H CB -0.078 29.680 29.762 -0.008 0.000 1.370 47 H HN 0.446 nan 8.280 nan 0.000 0.490 48 A N 0.079 122.894 122.820 -0.009 0.000 1.978 48 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 48 A C 2.406 179.992 177.584 0.004 0.000 1.170 48 A CA 1.997 53.979 52.037 -0.092 0.000 0.636 48 A CB -1.024 17.921 19.000 -0.091 0.000 0.810 48 A HN 0.596 nan 8.150 nan 0.000 0.448 49 T N 0.006 114.587 114.554 0.046 0.000 2.849 49 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 49 T C 1.630 176.380 174.700 0.083 0.000 1.066 49 T CA 1.596 63.729 62.100 0.055 0.000 1.130 49 T CB -0.321 68.582 68.868 0.058 0.000 0.864 49 T HN 0.521 nan 8.240 nan 0.000 0.481 50 I N -0.167 120.476 120.570 0.121 0.000 2.729 50 I HA 0.089 4.259 4.170 -0.000 0.000 0.256 50 I C 2.672 178.883 176.117 0.157 0.000 1.115 50 I CA 0.238 61.643 61.300 0.176 0.000 1.446 50 I CB -0.319 37.806 38.000 0.209 0.000 1.176 50 I HN 0.006 nan 8.210 nan 0.000 0.446 51 R N 1.659 122.223 120.500 0.105 0.000 2.185 51 R HA -0.183 4.157 4.340 -0.000 0.000 0.247 51 R C 0.131 176.460 176.300 0.049 0.000 1.159 51 R CA 1.430 57.561 56.100 0.052 0.000 0.988 51 R CB -0.280 29.991 30.300 -0.047 0.000 0.871 51 R HN 0.270 nan 8.270 nan 0.000 0.458 52 N N 0.517 119.246 118.700 0.049 0.000 3.034 52 N HA 0.106 4.846 4.740 -0.000 0.000 0.265 52 N C -1.653 173.897 175.510 0.066 0.000 1.166 52 N CA 0.046 53.120 53.050 0.041 0.000 1.081 52 N CB 1.182 39.682 38.487 0.022 0.000 1.378 52 N HN 0.097 nan 8.380 nan 0.000 0.520 53 S N -0.502 115.254 115.700 0.093 0.000 2.712 53 S HA 0.297 4.767 4.470 -0.000 0.000 0.279 53 S C -1.540 173.160 174.600 0.167 0.000 1.025 53 S CA -0.704 57.560 58.200 0.107 0.000 0.861 53 S CB 0.372 63.639 63.200 0.112 0.000 1.091 53 S HN 0.135 nan 8.310 nan 0.000 0.457 54 T N 3.447 118.077 114.554 0.126 0.000 2.792 54 T HA 0.574 4.924 4.350 -0.000 0.000 0.280 54 T C -1.336 173.462 174.700 0.164 0.000 0.990 54 T CA -0.157 62.040 62.100 0.162 0.000 0.960 54 T CB 0.433 69.349 68.868 0.080 0.000 0.939 54 T HN 0.415 nan 8.240 nan 0.000 0.439 55 Y N 1.401 121.708 120.300 0.012 0.000 2.301 55 Y HA 0.621 5.171 4.550 -0.000 0.000 0.325 55 Y C 0.995 176.899 175.900 0.006 0.000 1.203 55 Y CA -0.201 57.905 58.100 0.010 0.000 1.255 55 Y CB 1.266 39.733 38.460 0.011 0.000 1.232 55 Y HN 0.847 nan 8.280 nan 0.000 0.501 56 G N 1.241 110.073 108.800 0.055 0.000 2.692 56 G HA2 0.280 4.240 3.960 -0.000 0.000 0.291 56 G HA3 0.280 4.240 3.960 -0.000 0.000 0.291 56 G C 0.121 175.032 174.900 0.018 0.000 1.423 56 G CA -0.979 44.141 45.100 0.033 0.000 0.843 56 G HN 0.601 nan 8.290 nan 0.000 0.486 57 R N -0.179 120.332 120.500 0.018 0.000 2.228 57 R HA -0.289 4.051 4.340 -0.000 0.000 0.264 57 R C 2.427 178.725 176.300 -0.003 0.000 1.179 57 R CA 2.795 58.902 56.100 0.011 0.000 0.998 57 R CB -0.378 29.924 30.300 0.004 0.000 0.885 57 R HN 0.609 nan 8.270 nan 0.000 0.466 58 A N 0.508 123.314 122.820 -0.024 0.000 1.858 58 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 58 A C 1.967 179.521 177.584 -0.050 0.000 1.190 58 A CA 1.557 53.571 52.037 -0.039 0.000 0.617 58 A CB -0.462 18.505 19.000 -0.055 0.000 0.827 58 A HN 0.420 nan 8.150 nan 0.000 0.443 59 Q N -0.365 119.380 119.800 -0.092 0.000 2.443 59 Q HA 0.041 4.381 4.340 -0.000 0.000 0.213 59 Q C 1.617 177.628 176.000 0.018 0.000 0.982 59 Q CA 1.264 57.002 55.803 -0.108 0.000 0.894 59 Q CB -0.540 27.976 28.738 -0.371 0.000 0.947 59 Q HN 0.665 nan 8.270 nan 0.000 0.480 60 A N -0.527 122.311 122.820 0.030 0.000 2.387 60 A HA 0.106 4.426 4.320 -0.000 0.000 0.234 60 A C 1.237 178.822 177.584 0.001 0.000 1.253 60 A CA -0.112 51.943 52.037 0.030 0.000 0.894 60 A CB 0.242 19.264 19.000 0.036 0.000 0.963 60 A HN 0.232 nan 8.150 nan 0.000 0.508 61 E N -0.484 119.712 120.200 -0.006 0.000 2.340 61 E HA 0.107 4.457 4.350 -0.000 0.000 0.198 61 E C 0.323 176.917 176.600 -0.011 0.000 0.961 61 E CA 0.325 56.718 56.400 -0.011 0.000 0.905 61 E CB 0.406 30.098 29.700 -0.013 0.000 0.884 61 E HN 0.378 nan 8.360 nan 0.000 0.491 62 K N 0.713 121.108 120.400 -0.009 0.000 2.427 62 K HA 0.295 4.615 4.320 -0.000 0.000 0.252 62 K C -1.234 175.372 176.600 0.010 0.000 0.931 62 K CA -0.380 55.905 56.287 -0.003 0.000 0.793 62 K CB 2.027 34.524 32.500 -0.004 0.000 1.211 62 K HN -0.187 nan 8.250 nan 0.000 0.426 63 S N 4.622 120.330 115.700 0.013 0.000 2.465 63 S HA 0.152 4.622 4.470 -0.000 0.000 0.280 63 S C -2.392 172.254 174.600 0.076 0.000 1.232 63 S CA -0.878 57.343 58.200 0.035 0.000 1.066 63 S CB 0.492 63.704 63.200 0.020 0.000 0.929 63 S HN 0.425 nan 8.310 nan 0.000 0.494 64 P HA -0.019 nan 4.420 nan 0.000 0.237 64 P C 0.450 177.825 177.300 0.125 0.000 1.149 64 P CA 0.331 63.504 63.100 0.122 0.000 1.254 64 P CB -0.087 31.719 31.700 0.176 0.000 1.382 65 E N 1.883 122.134 120.200 0.086 0.000 2.086 65 E HA -0.320 4.030 4.350 -0.000 0.000 0.200 65 E C 1.794 178.438 176.600 0.073 0.000 1.012 65 E CA 1.231 57.678 56.400 0.077 0.000 0.812 65 E CB -0.205 29.526 29.700 0.052 0.000 0.743 65 E HN 0.553 nan 8.360 nan 0.000 0.453 66 Q N 0.681 120.518 119.800 0.061 0.000 2.133 66 Q HA -0.243 4.097 4.340 -0.000 0.000 0.208 66 Q C 2.242 178.272 176.000 0.050 0.000 0.991 66 Q CA 1.415 57.249 55.803 0.051 0.000 0.867 66 Q CB -0.110 28.656 28.738 0.047 0.000 0.911 66 Q HN 0.335 nan 8.270 nan 0.000 0.417 67 L N 0.067 121.325 121.223 0.059 0.000 1.976 67 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 67 L C 2.554 179.436 176.870 0.021 0.000 1.071 67 L CA 1.127 55.976 54.840 0.016 0.000 0.746 67 L CB -0.704 41.351 42.059 -0.006 0.000 0.890 67 L HN 0.323 nan 8.230 nan 0.000 0.432 68 L N -0.057 121.222 121.223 0.093 0.000 2.034 68 L HA -0.259 4.081 4.340 -0.000 0.000 0.217 68 L C 2.677 179.597 176.870 0.084 0.000 1.077 68 L CA 1.742 56.656 54.840 0.123 0.000 0.769 68 L CB -1.367 40.779 42.059 0.145 0.000 0.890 68 L HN 0.402 nan 8.230 nan 0.000 0.435 69 G N -0.542 108.299 108.800 0.067 0.000 2.446 69 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 69 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 69 G C 1.563 176.497 174.900 0.055 0.000 1.168 69 G CA 1.053 46.187 45.100 0.057 0.000 0.771 69 G HN 0.227 nan 8.290 nan 0.000 0.551 70 V N 1.178 121.117 119.914 0.042 0.000 2.255 70 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 70 V C 2.948 179.077 176.094 0.058 0.000 1.051 70 V CA 1.801 64.121 62.300 0.034 0.000 1.018 70 V CB -0.633 31.190 31.823 0.000 0.000 0.641 70 V HN 0.359 nan 8.190 nan 0.000 0.445 71 L N -0.538 120.712 121.223 0.046 0.000 2.012 71 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 71 L C 2.685 179.642 176.870 0.145 0.000 1.073 71 L CA 1.901 56.795 54.840 0.090 0.000 0.748 71 L CB -0.737 41.368 42.059 0.077 0.000 0.891 71 L HN 0.348 nan 8.230 nan 0.000 0.431 72 Q N 0.725 120.590 119.800 0.108 0.000 2.014 72 Q HA -0.237 4.103 4.340 -0.000 0.000 0.207 72 Q C 2.266 178.316 176.000 0.084 0.000 0.993 72 Q CA 1.907 57.764 55.803 0.091 0.000 0.850 72 Q CB -0.189 28.593 28.738 0.072 0.000 0.916 72 Q HN 0.239 nan 8.270 nan 0.000 0.417 73 R N -1.243 119.308 120.500 0.085 0.000 2.103 73 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 73 R C 2.271 178.624 176.300 0.088 0.000 1.142 73 R CA 1.648 57.794 56.100 0.077 0.000 0.960 73 R CB -0.669 29.675 30.300 0.075 0.000 0.858 73 R HN 0.386 nan 8.270 nan 0.000 0.439 74 Y N 1.686 121.988 120.300 0.004 0.000 2.070 74 Y HA -0.314 4.236 4.550 -0.000 0.000 0.279 74 Y C 2.602 178.505 175.900 0.006 0.000 1.134 74 Y CA 1.888 59.982 58.100 -0.010 0.000 1.113 74 Y CB -0.676 37.762 38.460 -0.037 0.000 0.981 74 Y HN 0.069 nan 8.280 nan 0.000 0.487 75 Q N 0.141 119.909 119.800 -0.053 0.000 2.047 75 Q HA -0.301 4.039 4.340 -0.000 0.000 0.211 75 Q C 1.926 177.868 176.000 -0.097 0.000 1.005 75 Q CA 2.494 58.235 55.803 -0.104 0.000 0.866 75 Q CB -0.401 28.354 28.738 0.029 0.000 0.938 75 Q HN 0.576 nan 8.270 nan 0.000 0.414 76 D N 0.514 120.906 120.400 -0.013 0.000 2.106 76 D HA -0.214 4.426 4.640 -0.000 0.000 0.191 76 D C 2.046 178.378 176.300 0.052 0.000 0.997 76 D CA 1.251 55.289 54.000 0.064 0.000 0.834 76 D CB -0.433 40.409 40.800 0.069 0.000 0.956 76 D HN 0.328 nan 8.370 nan 0.000 0.448 77 L N 0.815 122.015 121.223 -0.039 0.000 1.997 77 L HA -0.269 4.071 4.340 -0.000 0.000 0.216 77 L C 2.587 179.389 176.870 -0.113 0.000 1.074 77 L CA 1.609 56.408 54.840 -0.068 0.000 0.763 77 L CB -0.248 41.759 42.059 -0.087 0.000 0.890 77 L HN 0.129 nan 8.230 nan 0.000 0.434 78 C N -0.783 118.368 119.300 -0.247 0.000 2.413 78 C HA -0.255 4.205 4.460 -0.000 0.000 0.278 78 C C 2.621 177.590 174.990 -0.035 0.000 1.224 78 C CA 1.178 60.064 59.018 -0.219 0.000 1.732 78 C CB -1.484 26.031 27.740 -0.373 0.000 2.050 78 C HN 0.781 nan 8.230 nan 0.000 0.463 79 H N 2.188 121.206 119.070 -0.086 0.000 2.272 79 H HA -0.173 4.383 4.556 -0.000 0.000 0.289 79 H C 1.956 177.339 175.328 0.092 0.000 1.100 79 H CA 2.556 58.607 56.048 0.005 0.000 1.209 79 H CB -0.696 29.059 29.762 -0.011 0.000 1.348 79 H HN 0.490 nan 8.280 nan 0.000 0.481 80 N N 0.038 118.594 118.700 -0.240 0.000 2.013 80 N HA -0.148 4.592 4.740 -0.000 0.000 0.195 80 N C 2.248 177.735 175.510 -0.039 0.000 1.051 80 N CA 1.866 54.776 53.050 -0.233 0.000 0.851 80 N CB -0.645 37.800 38.487 -0.070 0.000 1.044 80 N HN 0.291 nan 8.380 nan 0.000 0.422 81 V N 1.392 121.328 119.914 0.037 0.000 2.370 81 V HA -0.275 3.845 4.120 -0.000 0.000 0.252 81 V C 2.140 178.329 176.094 0.157 0.000 1.068 81 V CA 1.617 63.996 62.300 0.131 0.000 1.061 81 V CB -0.865 30.924 31.823 -0.055 0.000 0.656 81 V HN 0.280 nan 8.190 nan 0.000 0.455 82 Y N 0.659 120.953 120.300 -0.009 0.000 2.049 82 Y HA -0.318 4.232 4.550 -0.000 0.000 0.277 82 Y C 2.678 178.603 175.900 0.041 0.000 1.143 82 Y CA 1.934 60.039 58.100 0.009 0.000 1.115 82 Y CB -0.895 37.553 38.460 -0.019 0.000 0.975 82 Y HN 0.261 nan 8.280 nan 0.000 0.487 83 C N 0.813 120.091 119.300 -0.037 0.000 2.393 83 C HA -0.283 4.177 4.460 -0.000 0.000 0.276 83 C C 2.610 177.542 174.990 -0.097 0.000 1.215 83 C CA 1.588 60.550 59.018 -0.093 0.000 1.743 83 C CB -1.451 26.254 27.740 -0.058 0.000 2.044 83 C HN 0.651 nan 8.230 nan 0.000 0.464 84 Q N 0.945 120.732 119.800 -0.022 0.000 2.152 84 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 84 Q C 2.477 178.476 176.000 -0.003 0.000 0.985 84 Q CA 1.916 57.704 55.803 -0.025 0.000 0.863 84 Q CB -0.413 28.393 28.738 0.114 0.000 0.904 84 Q HN 0.795 nan 8.270 nan 0.000 0.422 85 A N 1.436 124.344 122.820 0.147 0.000 1.845 85 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 85 A C 1.991 179.553 177.584 -0.036 0.000 1.195 85 A CA 1.304 53.444 52.037 0.172 0.000 0.616 85 A CB -0.451 18.597 19.000 0.080 0.000 0.832 85 A HN 0.185 nan 8.150 nan 0.000 0.443 86 E N -0.146 119.926 120.200 -0.213 0.000 2.169 86 E HA -0.199 4.151 4.350 -0.000 0.000 0.202 86 E C 2.120 178.705 176.600 -0.025 0.000 1.016 86 E CA 1.829 58.124 56.400 -0.174 0.000 0.817 86 E CB -1.016 28.544 29.700 -0.235 0.000 0.736 86 E HN 0.646 nan 8.360 nan 0.000 0.462 87 T N 1.747 116.289 114.554 -0.019 0.000 2.580 87 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 87 T C 2.119 176.854 174.700 0.057 0.000 1.063 87 T CA 1.674 63.791 62.100 0.030 0.000 1.170 87 T CB -0.396 68.404 68.868 -0.114 0.000 0.863 87 T HN 0.186 nan 8.240 nan 0.000 0.418 88 I N 0.873 121.442 120.570 -0.001 0.000 2.248 88 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 88 I C 2.742 178.886 176.117 0.044 0.000 1.107 88 I CA 1.418 62.742 61.300 0.041 0.000 1.373 88 I CB -0.553 37.486 38.000 0.066 0.000 1.055 88 I HN 0.212 nan 8.210 nan 0.000 0.418 89 R N 0.606 121.126 120.500 0.034 0.000 2.088 89 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 89 R C 2.402 178.714 176.300 0.020 0.000 1.136 89 R CA 2.285 58.395 56.100 0.016 0.000 0.926 89 R CB -1.082 29.217 30.300 -0.002 0.000 0.837 89 R HN 0.327 nan 8.270 nan 0.000 0.429 90 T N 1.269 115.851 114.554 0.047 0.000 2.653 90 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 90 T C 2.095 176.835 174.700 0.067 0.000 1.035 90 T CA 1.812 63.930 62.100 0.030 0.000 1.154 90 T CB -0.486 68.398 68.868 0.027 0.000 0.862 90 T HN 0.019 nan 8.240 nan 0.000 0.441 91 V N 1.426 121.432 119.914 0.154 0.000 2.278 91 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 91 V C 2.380 178.495 176.094 0.035 0.000 1.062 91 V CA 1.857 64.231 62.300 0.123 0.000 1.038 91 V CB -0.739 31.146 31.823 0.102 0.000 0.646 91 V HN 0.512 nan 8.190 nan 0.000 0.447 92 I N 0.113 120.679 120.570 -0.006 0.000 2.277 92 I HA -0.110 4.060 4.170 -0.000 0.000 0.243 92 I C 2.691 178.773 176.117 -0.057 0.000 1.094 92 I CA 1.195 62.465 61.300 -0.052 0.000 1.393 92 I CB -0.663 37.290 38.000 -0.080 0.000 1.078 92 I HN 0.263 nan 8.210 nan 0.000 0.417 93 A N 1.821 124.612 122.820 -0.048 0.000 1.940 93 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 93 A C 2.191 179.743 177.584 -0.054 0.000 1.176 93 A CA 1.755 53.758 52.037 -0.057 0.000 0.631 93 A CB -0.997 17.974 19.000 -0.048 0.000 0.814 93 A HN 0.625 nan 8.150 nan 0.000 0.446 94 I N -4.477 116.065 120.570 -0.046 0.000 3.444 94 I HA 0.121 4.291 4.170 -0.000 0.000 0.287 94 I C 1.118 177.216 176.117 -0.032 0.000 1.302 94 I CA 0.549 61.823 61.300 -0.045 0.000 1.368 94 I CB -0.125 37.846 38.000 -0.049 0.000 1.048 94 I HN 0.094 nan 8.210 nan 0.000 0.487 95 R N 1.224 121.702 120.500 -0.037 0.000 2.659 95 R HA 0.470 4.810 4.340 -0.000 0.000 0.418 95 R C -0.275 175.994 176.300 -0.053 0.000 1.076 95 R CA -0.315 55.763 56.100 -0.037 0.000 1.093 95 R CB 0.661 30.944 30.300 -0.030 0.000 1.400 95 R HN 0.315 nan 8.270 nan 0.000 0.583 96 I N 4.021 124.557 120.570 -0.057 0.000 2.322 96 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 96 I C -1.417 174.679 176.117 -0.034 0.000 1.060 96 I CA -1.798 59.463 61.300 -0.065 0.000 1.309 96 I CB 0.344 38.300 38.000 -0.073 0.000 1.415 96 I HN -0.116 nan 8.210 nan 0.000 0.492 97 P HA -0.057 nan 4.420 nan 0.000 0.272 97 P C -0.137 177.168 177.300 0.008 0.000 1.248 97 P CA -0.312 62.778 63.100 -0.017 0.000 0.799 97 P CB 0.599 32.282 31.700 -0.027 0.000 0.997 98 E N -0.056 120.147 120.200 0.005 0.000 2.442 98 E HA -0.145 4.205 4.350 -0.000 0.000 0.262 98 E C -0.221 176.415 176.600 0.061 0.000 1.004 98 E CA -0.193 56.223 56.400 0.028 0.000 0.928 98 E CB 0.083 29.785 29.700 0.004 0.000 0.937 98 E HN 0.402 nan 8.360 nan 0.000 0.446 99 H N 4.143 123.208 119.070 -0.008 0.000 3.160 99 H HA 0.190 4.746 4.556 -0.000 0.000 0.257 99 H C -0.766 174.561 175.328 -0.002 0.000 1.140 99 H CA 0.331 56.380 56.048 0.001 0.000 1.492 99 H CB 0.041 29.806 29.762 0.006 0.000 1.529 99 H HN 0.350 nan 8.280 nan 0.000 0.490 100 K N 2.647 122.868 120.400 -0.297 0.000 2.312 100 K HA 0.235 4.555 4.320 -0.000 0.000 0.236 100 K C 0.447 176.840 176.600 -0.345 0.000 1.079 100 K CA -0.922 55.199 56.287 -0.276 0.000 0.900 100 K CB 1.218 33.639 32.500 -0.132 0.000 1.297 100 K HN 0.481 nan 8.250 nan 0.000 0.498 101 E N -0.391 119.685 120.200 -0.207 0.000 2.489 101 E HA 0.188 4.538 4.350 -0.000 0.000 0.204 101 E C -0.338 176.213 176.600 -0.083 0.000 1.006 101 E CA 0.029 56.339 56.400 -0.149 0.000 0.936 101 E CB 1.353 30.988 29.700 -0.108 0.000 1.002 101 E HN 0.529 nan 8.360 nan 0.000 0.488 102 A N 0.370 123.146 122.820 -0.073 0.000 2.486 102 A HA 0.534 4.854 4.320 -0.000 0.000 0.289 102 A C -0.231 177.327 177.584 -0.043 0.000 1.176 102 A CA 0.120 52.130 52.037 -0.044 0.000 0.757 102 A CB 1.146 20.126 19.000 -0.032 0.000 1.337 102 A HN -0.018 nan 8.150 nan 0.000 0.423 103 D N -0.991 119.390 120.400 -0.031 0.000 2.978 103 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 103 D C 0.490 176.771 176.300 -0.031 0.000 1.093 103 D CA 1.675 55.655 54.000 -0.034 0.000 1.006 103 D CB -1.004 39.768 40.800 -0.046 0.000 1.116 103 D HN 0.522 nan 8.370 nan 0.000 0.419 104 N N 0.272 118.959 118.700 -0.023 0.000 2.575 104 N HA 0.008 4.748 4.740 -0.000 0.000 0.192 104 N C 1.850 177.362 175.510 0.004 0.000 1.200 104 N CA 0.296 53.344 53.050 -0.004 0.000 0.897 104 N CB -0.057 38.438 38.487 0.013 0.000 0.990 104 N HN 0.478 nan 8.380 nan 0.000 0.449 105 L N 0.406 121.623 121.223 -0.009 0.000 2.010 105 L HA -0.241 4.099 4.340 -0.000 0.000 0.219 105 L C 2.498 179.361 176.870 -0.012 0.000 1.077 105 L CA 1.857 56.691 54.840 -0.010 0.000 0.773 105 L CB -1.176 40.872 42.059 -0.019 0.000 0.892 105 L HN 0.209 nan 8.230 nan 0.000 0.436 106 G N -0.375 108.409 108.800 -0.028 0.000 2.666 106 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.215 106 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.215 106 G C 1.481 176.369 174.900 -0.020 0.000 1.294 106 G CA 1.361 46.436 45.100 -0.041 0.000 0.811 106 G HN 0.177 nan 8.290 nan 0.000 0.594 107 V N 1.947 121.851 119.914 -0.015 0.000 2.351 107 V HA -0.436 3.684 4.120 -0.000 0.000 0.245 107 V C 3.286 179.422 176.094 0.069 0.000 1.059 107 V CA 3.433 65.736 62.300 0.005 0.000 1.105 107 V CB -1.562 30.301 31.823 0.067 0.000 0.845 107 V HN 0.687 nan 8.190 nan 0.000 0.477 108 A N -0.864 122.046 122.820 0.149 0.000 1.958 108 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 108 A C 2.274 179.927 177.584 0.115 0.000 1.178 108 A CA 2.741 54.890 52.037 0.187 0.000 0.642 108 A CB -0.816 18.236 19.000 0.087 0.000 0.816 108 A HN 0.496 nan 8.150 nan 0.000 0.453 109 V N 0.361 120.298 119.914 0.038 0.000 2.252 109 V HA -0.395 3.725 4.120 -0.000 0.000 0.249 109 V C 2.692 178.779 176.094 -0.011 0.000 1.056 109 V CA 2.413 64.714 62.300 0.002 0.000 1.022 109 V CB -1.171 30.630 31.823 -0.038 0.000 0.641 109 V HN 0.739 nan 8.190 nan 0.000 0.445 110 Q N -1.027 118.740 119.800 -0.056 0.000 2.112 110 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 110 Q C 2.250 178.197 176.000 -0.089 0.000 0.987 110 Q CA 1.850 57.587 55.803 -0.110 0.000 0.858 110 Q CB -0.507 28.122 28.738 -0.180 0.000 0.905 110 Q HN 0.710 nan 8.270 nan 0.000 0.420 111 H N 0.701 119.763 119.070 -0.013 0.000 2.267 111 H HA -0.081 4.475 4.556 -0.000 0.000 0.297 111 H C 2.280 177.609 175.328 0.002 0.000 1.080 111 H CA 1.729 57.775 56.048 -0.003 0.000 1.278 111 H CB -0.377 29.385 29.762 0.001 0.000 1.365 111 H HN 0.368 nan 8.280 nan 0.000 0.489 112 A N 0.684 123.589 122.820 0.142 0.000 1.908 112 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 112 A C 2.843 180.464 177.584 0.063 0.000 1.181 112 A CA 1.842 53.929 52.037 0.083 0.000 0.627 112 A CB -0.931 18.105 19.000 0.060 0.000 0.818 112 A HN 0.240 nan 8.150 nan 0.000 0.445 113 V N -0.005 119.935 119.914 0.042 0.000 2.594 113 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 113 V C 2.409 178.526 176.094 0.039 0.000 1.069 113 V CA 1.787 64.105 62.300 0.030 0.000 1.082 113 V CB -0.703 31.105 31.823 -0.025 0.000 0.680 113 V HN 0.543 nan 8.190 nan 0.000 0.469 114 L N -0.596 120.648 121.223 0.035 0.000 2.071 114 L HA -0.040 4.300 4.340 -0.000 0.000 0.201 114 L C 2.492 179.397 176.870 0.058 0.000 1.076 114 L CA 1.317 56.181 54.840 0.039 0.000 0.755 114 L CB -0.755 41.319 42.059 0.025 0.000 0.915 114 L HN 0.155 nan 8.230 nan 0.000 0.445 115 K N 0.314 120.757 120.400 0.072 0.000 2.207 115 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 115 K C 1.840 178.472 176.600 0.053 0.000 1.046 115 K CA 1.685 58.010 56.287 0.064 0.000 0.929 115 K CB -0.027 32.512 32.500 0.064 0.000 0.720 115 K HN 0.114 nan 8.250 nan 0.000 0.463 116 V N 1.085 121.033 119.914 0.057 0.000 2.273 116 V HA -0.219 3.901 4.120 -0.000 0.000 0.242 116 V C 2.245 178.372 176.094 0.056 0.000 1.035 116 V CA 1.610 63.944 62.300 0.055 0.000 1.013 116 V CB -0.330 31.533 31.823 0.068 0.000 0.652 116 V HN 0.312 nan 8.190 nan 0.000 0.452 117 I N 0.427 121.043 120.570 0.076 0.000 2.147 117 I HA -0.391 3.779 4.170 -0.000 0.000 0.245 117 I C 2.401 178.553 176.117 0.057 0.000 1.059 117 I CA 2.052 63.405 61.300 0.088 0.000 1.320 117 I CB -0.612 37.444 38.000 0.093 0.000 1.021 117 I HN 0.446 nan 8.210 nan 0.000 0.415 118 D N 0.646 121.077 120.400 0.052 0.000 2.156 118 D HA -0.248 4.392 4.640 -0.000 0.000 0.190 118 D C 1.948 178.269 176.300 0.035 0.000 0.998 118 D CA 1.739 55.769 54.000 0.050 0.000 0.842 118 D CB -0.510 40.318 40.800 0.047 0.000 0.974 118 D HN 0.457 nan 8.370 nan 0.000 0.447 119 E N 0.580 120.792 120.200 0.020 0.000 2.136 119 E HA -0.219 4.131 4.350 -0.000 0.000 0.202 119 E C 2.307 178.886 176.600 -0.035 0.000 1.019 119 E CA 0.594 56.989 56.400 -0.008 0.000 0.819 119 E CB -0.252 29.444 29.700 -0.007 0.000 0.739 119 E HN 0.258 nan 8.360 nan 0.000 0.458 120 L N 1.034 122.239 121.223 -0.029 0.000 1.932 120 L HA -0.274 4.066 4.340 -0.000 0.000 0.217 120 L C 2.659 179.507 176.870 -0.036 0.000 1.077 120 L CA 2.116 56.915 54.840 -0.069 0.000 0.765 120 L CB -0.449 41.559 42.059 -0.083 0.000 0.888 120 L HN 0.209 nan 8.230 nan 0.000 0.433 121 E N -0.195 120.026 120.200 0.035 0.000 2.160 121 E HA -0.302 4.048 4.350 -0.000 0.000 0.195 121 E C 2.191 178.861 176.600 0.117 0.000 0.991 121 E CA 1.619 58.114 56.400 0.158 0.000 0.810 121 E CB -0.610 29.241 29.700 0.252 0.000 0.742 121 E HN 0.620 nan 8.360 nan 0.000 0.466 122 I N 1.184 121.787 120.570 0.055 0.000 2.286 122 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 122 I C 1.871 177.963 176.117 -0.043 0.000 1.115 122 I CA 1.347 62.654 61.300 0.011 0.000 1.392 122 I CB 0.095 38.099 38.000 0.007 0.000 1.065 122 I HN 0.022 nan 8.210 nan 0.000 0.418 123 K N -0.757 119.603 120.400 -0.066 0.000 2.444 123 K HA 0.051 4.371 4.320 -0.000 0.000 0.193 123 K C 1.540 178.084 176.600 -0.095 0.000 1.024 123 K CA 0.480 56.703 56.287 -0.107 0.000 1.077 123 K CB 0.286 32.671 32.500 -0.192 0.000 0.833 123 K HN 0.253 nan 8.250 nan 0.000 0.517 124 T N 1.073 115.581 114.554 -0.076 0.000 3.031 124 T HA 0.140 4.490 4.350 -0.000 0.000 0.254 124 T C 0.570 175.175 174.700 -0.159 0.000 1.060 124 T CA 0.344 62.390 62.100 -0.091 0.000 1.135 124 T CB 0.180 69.052 68.868 0.008 0.000 0.896 124 T HN 0.031 nan 8.240 nan 0.000 0.472 125 L N 1.901 123.014 121.223 -0.182 0.000 2.305 125 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 125 L C 1.277 177.948 176.870 -0.331 0.000 1.085 125 L CA -1.073 53.567 54.840 -0.334 0.000 0.813 125 L CB 0.647 42.493 42.059 -0.354 0.000 1.157 125 L HN 0.144 nan 8.230 nan 0.000 0.436 126 G N 2.105 110.605 108.800 -0.501 0.000 2.647 126 G HA2 0.383 4.343 3.960 -0.000 0.000 0.271 126 G HA3 0.383 4.343 3.960 -0.000 0.000 0.271 126 G C -0.334 174.432 174.900 -0.223 0.000 1.300 126 G CA 0.195 45.085 45.100 -0.351 0.000 0.997 126 G HN 0.791 nan 8.290 nan 0.000 0.533 127 S N -2.120 113.587 115.700 0.013 0.000 2.523 127 S HA 0.394 4.864 4.470 -0.000 0.000 0.335 127 S C -0.271 174.394 174.600 0.108 0.000 0.817 127 S CA -0.258 58.007 58.200 0.109 0.000 0.800 127 S CB -0.067 63.156 63.200 0.037 0.000 1.106 127 S HN 1.720 nan 8.310 nan 0.000 0.490 128 G N 1.475 110.361 108.800 0.145 0.000 2.491 128 G HA2 0.406 4.366 3.960 -0.000 0.000 0.238 128 G HA3 0.406 4.366 3.960 -0.000 0.000 0.238 128 G C 0.080 175.028 174.900 0.081 0.000 1.277 128 G CA -0.617 44.553 45.100 0.116 0.000 0.851 128 G HN 0.837 nan 8.290 nan 0.000 0.573 129 E N 1.371 121.615 120.200 0.073 0.000 2.877 129 E HA -0.083 4.267 4.350 -0.000 0.000 0.230 129 E C 0.955 177.584 176.600 0.047 0.000 1.126 129 E CA 0.332 56.764 56.400 0.054 0.000 0.946 129 E CB 0.396 30.129 29.700 0.054 0.000 0.965 129 E HN 0.510 nan 8.360 nan 0.000 0.529 130 K N 1.125 121.550 120.400 0.042 0.000 2.155 130 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 130 K C 0.567 177.185 176.600 0.029 0.000 1.052 130 K CA 0.817 57.126 56.287 0.037 0.000 0.948 130 K CB -0.009 32.513 32.500 0.036 0.000 0.728 130 K HN 0.631 nan 8.250 nan 0.000 0.448 131 S N -1.261 114.455 115.700 0.026 0.000 3.681 131 S HA -0.132 4.338 4.470 -0.000 0.000 0.473 131 S C 0.318 174.929 174.600 0.019 0.000 0.830 131 S CA 0.386 58.599 58.200 0.022 0.000 1.355 131 S CB -1.886 61.326 63.200 0.021 0.000 0.892 131 S HN 0.576 nan 8.310 nan 0.000 0.649 132 G N 1.282 110.092 108.800 0.018 0.000 4.120 132 G HA2 0.368 4.328 3.960 -0.000 0.000 0.209 132 G HA3 0.368 4.328 3.960 -0.000 0.000 0.209 132 G C 0.100 175.008 174.900 0.015 0.000 1.430 132 G CA 0.446 45.556 45.100 0.016 0.000 0.975 132 G HN 1.944 nan 8.290 nan 0.000 0.525 133 S N 0.941 116.650 115.700 0.016 0.000 2.562 133 S HA 0.483 4.953 4.470 -0.000 0.000 0.281 133 S C 1.357 175.965 174.600 0.014 0.000 1.333 133 S CA 0.525 58.734 58.200 0.014 0.000 1.052 133 S CB 1.693 64.903 63.200 0.015 0.000 0.884 133 S HN 0.875 nan 8.310 nan 0.000 0.506 134 G N 1.688 110.496 108.800 0.013 0.000 2.777 134 G HA2 0.416 4.376 3.960 -0.000 0.000 0.211 134 G HA3 0.416 4.376 3.960 -0.000 0.000 0.211 134 G C 0.628 175.536 174.900 0.013 0.000 1.149 134 G CA -0.017 45.091 45.100 0.012 0.000 0.785 134 G HN 0.978 nan 8.290 nan 0.000 0.536 135 G N -0.124 108.684 108.800 0.014 0.000 2.553 135 G HA2 0.468 4.428 3.960 -0.000 0.000 0.278 135 G HA3 0.468 4.428 3.960 -0.000 0.000 0.278 135 G C 0.319 175.230 174.900 0.019 0.000 1.349 135 G CA 0.071 45.180 45.100 0.016 0.000 1.037 135 G HN 0.516 nan 8.290 nan 0.000 0.508 136 A N 1.493 124.327 122.820 0.024 0.000 2.476 136 A HA 0.457 4.777 4.320 -0.000 0.000 0.275 136 A C -1.349 176.250 177.584 0.024 0.000 1.133 136 A CA -0.835 51.220 52.037 0.030 0.000 0.797 136 A CB -0.632 18.398 19.000 0.051 0.000 1.081 136 A HN 0.523 nan 8.150 nan 0.000 0.510 137 P HA -0.003 nan 4.420 nan 0.000 0.261 137 P C -0.027 177.278 177.300 0.008 0.000 1.173 137 P CA 0.366 63.475 63.100 0.014 0.000 0.760 137 P CB 0.056 31.764 31.700 0.015 0.000 0.783 138 T N 5.583 120.136 114.554 -0.002 0.000 2.902 138 T HA 0.158 4.508 4.350 -0.000 0.000 0.301 138 T C -1.907 172.779 174.700 -0.024 0.000 1.012 138 T CA -0.448 61.641 62.100 -0.020 0.000 1.151 138 T CB -0.601 68.251 68.868 -0.026 0.000 0.946 138 T HN 0.370 nan 8.240 nan 0.000 0.542 139 P HA 0.131 nan 4.420 nan 0.000 0.267 139 P C 1.265 178.544 177.300 -0.035 0.000 1.200 139 P CA -0.263 62.816 63.100 -0.035 0.000 0.772 139 P CB 0.358 32.045 31.700 -0.022 0.000 0.855 140 I N 0.856 121.380 120.570 -0.076 0.000 2.132 140 I HA -0.351 3.819 4.170 -0.000 0.000 0.238 140 I C 1.565 177.694 176.117 0.019 0.000 1.012 140 I CA 1.953 63.215 61.300 -0.063 0.000 1.288 140 I CB -1.539 36.345 38.000 -0.194 0.000 0.997 140 I HN 0.711 nan 8.210 nan 0.000 0.402 141 G N -0.168 108.735 108.800 0.172 0.000 2.645 141 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.246 141 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.246 141 G C 0.447 175.351 174.900 0.006 0.000 1.322 141 G CA 0.085 45.253 45.100 0.113 0.000 0.898 141 G HN 0.184 nan 8.290 nan 0.000 0.573 142 M N -0.879 118.603 119.600 -0.197 0.000 2.513 142 M HA -0.244 4.236 4.480 -0.000 0.000 0.256 142 M C 2.196 178.508 176.300 0.020 0.000 1.061 142 M CA 2.597 57.780 55.300 -0.195 0.000 1.065 142 M CB -1.620 30.734 32.600 -0.410 0.000 1.279 142 M HN 0.600 nan 8.290 nan 0.000 0.453 143 Y N -0.232 120.080 120.300 0.021 0.000 2.542 143 Y HA 0.120 4.670 4.550 -0.000 0.000 0.326 143 Y C 2.167 178.126 175.900 0.097 0.000 1.218 143 Y CA -0.439 57.690 58.100 0.048 0.000 1.277 143 Y CB -0.805 37.676 38.460 0.035 0.000 1.064 143 Y HN 0.343 nan 8.280 nan 0.000 0.499 144 A N 0.693 123.644 122.820 0.219 0.000 1.865 144 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 144 A C 2.082 179.851 177.584 0.307 0.000 1.191 144 A CA 1.466 53.611 52.037 0.180 0.000 0.623 144 A CB -0.819 18.261 19.000 0.134 0.000 0.826 144 A HN 0.465 nan 8.150 nan 0.000 0.444 145 L N -0.216 121.169 121.223 0.269 0.000 1.978 145 L HA -0.251 4.089 4.340 -0.000 0.000 0.218 145 L C 2.472 179.523 176.870 0.301 0.000 1.075 145 L CA 2.784 57.793 54.840 0.283 0.000 0.767 145 L CB -0.798 41.379 42.059 0.195 0.000 0.890 145 L HN 0.529 nan 8.230 nan 0.000 0.434 146 R N 0.182 120.818 120.500 0.226 0.000 2.147 146 R HA -0.269 4.071 4.340 -0.000 0.000 0.225 146 R C 2.294 178.708 176.300 0.189 0.000 1.120 146 R CA 2.250 58.443 56.100 0.155 0.000 0.891 146 R CB -1.074 29.280 30.300 0.091 0.000 0.822 146 R HN 0.494 nan 8.270 nan 0.000 0.433 147 E N -1.384 118.962 120.200 0.244 0.000 2.279 147 E HA -0.304 4.046 4.350 -0.000 0.000 0.205 147 E C 1.642 178.415 176.600 0.287 0.000 1.028 147 E CA 1.738 58.304 56.400 0.277 0.000 0.830 147 E CB -0.369 29.554 29.700 0.372 0.000 0.736 147 E HN 0.507 nan 8.360 nan 0.000 0.478 148 Y N 0.591 121.034 120.300 0.239 0.000 2.084 148 Y HA -0.198 4.352 4.550 -0.000 0.000 0.279 148 Y C 1.825 177.618 175.900 -0.178 0.000 1.119 148 Y CA 1.954 59.967 58.100 -0.144 0.000 1.101 148 Y CB -0.826 37.714 38.460 0.133 0.000 0.989 148 Y HN 0.014 nan 8.280 nan 0.000 0.484 149 L N -0.425 120.640 121.223 -0.262 0.000 2.021 149 L HA -0.326 4.014 4.340 -0.000 0.000 0.215 149 L C 2.543 179.271 176.870 -0.236 0.000 1.074 149 L CA 1.790 56.426 54.840 -0.340 0.000 0.760 149 L CB -1.118 40.864 42.059 -0.128 0.000 0.889 149 L HN 0.162 nan 8.230 nan 0.000 0.433 150 S N -0.080 115.550 115.700 -0.116 0.000 2.368 150 S HA -0.290 4.180 4.470 -0.000 0.000 0.226 150 S C 2.172 176.704 174.600 -0.113 0.000 1.044 150 S CA 1.639 59.791 58.200 -0.080 0.000 1.062 150 S CB -0.499 62.690 63.200 -0.019 0.000 0.931 150 S HN 0.548 nan 8.310 nan 0.000 0.440 151 A N 1.049 123.784 122.820 -0.142 0.000 1.968 151 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 151 A C 2.098 179.559 177.584 -0.204 0.000 1.169 151 A CA 1.250 53.195 52.037 -0.153 0.000 0.638 151 A CB -0.428 18.473 19.000 -0.166 0.000 0.812 151 A HN 0.402 nan 8.150 nan 0.000 0.446 152 R N 0.281 120.586 120.500 -0.325 0.000 2.057 152 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 152 R C 2.668 178.844 176.300 -0.206 0.000 1.136 152 R CA 1.832 57.736 56.100 -0.326 0.000 0.952 152 R CB -0.324 29.625 30.300 -0.584 0.000 0.848 152 R HN 0.663 nan 8.270 nan 0.000 0.430 153 S N -0.175 115.408 115.700 -0.195 0.000 2.372 153 S HA -0.202 4.268 4.470 -0.000 0.000 0.227 153 S C 1.934 176.480 174.600 -0.091 0.000 1.044 153 S CA 2.067 60.193 58.200 -0.124 0.000 1.050 153 S CB -0.985 62.152 63.200 -0.105 0.000 0.901 153 S HN 0.367 nan 8.310 nan 0.000 0.447 154 T N 2.352 116.853 114.554 -0.089 0.000 2.624 154 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 154 T C 1.880 176.546 174.700 -0.056 0.000 1.041 154 T CA 1.917 63.978 62.100 -0.064 0.000 1.159 154 T CB -0.863 67.969 68.868 -0.060 0.000 0.863 154 T HN 0.352 nan 8.240 nan 0.000 0.434 155 V N 1.220 121.094 119.914 -0.067 0.000 2.626 155 V HA -0.133 3.987 4.120 -0.000 0.000 0.252 155 V C 2.393 178.463 176.094 -0.039 0.000 1.067 155 V CA 1.527 63.796 62.300 -0.051 0.000 1.081 155 V CB -0.674 31.113 31.823 -0.060 0.000 0.686 155 V HN 0.540 nan 8.190 nan 0.000 0.468 156 E N 0.002 120.172 120.200 -0.049 0.000 2.028 156 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 156 E C 2.024 178.607 176.600 -0.028 0.000 0.988 156 E CA 1.387 57.766 56.400 -0.035 0.000 0.799 156 E CB -0.190 29.481 29.700 -0.048 0.000 0.755 156 E HN 0.578 nan 8.360 nan 0.000 0.447 157 D N 1.074 121.455 120.400 -0.033 0.000 2.127 157 D HA -0.204 4.436 4.640 -0.000 0.000 0.190 157 D C 1.810 178.098 176.300 -0.020 0.000 1.000 157 D CA 1.353 55.337 54.000 -0.026 0.000 0.839 157 D CB -0.200 40.583 40.800 -0.028 0.000 0.955 157 D HN 0.114 nan 8.370 nan 0.000 0.446 158 K N 0.167 120.555 120.400 -0.020 0.000 2.113 158 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 158 K C 2.324 178.918 176.600 -0.010 0.000 1.047 158 K CA 0.740 57.018 56.287 -0.015 0.000 0.928 158 K CB -0.139 32.351 32.500 -0.017 0.000 0.716 158 K HN 0.191 nan 8.250 nan 0.000 0.446 159 L N 0.311 121.528 121.223 -0.009 0.000 2.307 159 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 159 L C 2.035 178.904 176.870 -0.002 0.000 1.099 159 L CA 0.362 55.201 54.840 -0.002 0.000 0.816 159 L CB 0.024 42.086 42.059 0.005 0.000 0.952 159 L HN 0.145 nan 8.230 nan 0.000 0.455 160 L N -1.319 119.900 121.223 -0.007 0.000 2.189 160 L HA 0.313 4.653 4.340 -0.000 0.000 0.199 160 L C 0.992 177.857 176.870 -0.008 0.000 1.074 160 L CA 0.665 55.500 54.840 -0.007 0.000 0.783 160 L CB -0.263 41.790 42.059 -0.011 0.000 0.955 160 L HN 0.297 nan 8.230 nan 0.000 0.460 173 G N -0.809 107.989 108.800 -0.003 0.000 2.509 173 G HA2 0.622 4.582 3.960 -0.000 0.000 0.328 173 G HA3 0.622 4.582 3.960 -0.000 0.000 0.328 173 G C 0.062 174.961 174.900 -0.002 0.000 1.194 173 G CA 0.458 45.556 45.100 -0.003 0.000 0.967 173 G HN 1.156 nan 8.290 nan 0.000 0.488 174 S N -1.115 114.584 115.700 -0.002 0.000 2.603 174 S HA 0.210 4.680 4.470 -0.000 0.000 0.268 174 S C 0.777 175.378 174.600 0.002 0.000 1.317 174 S CA -0.400 57.799 58.200 -0.001 0.000 1.012 174 S CB 1.099 64.297 63.200 -0.003 0.000 0.926 174 S HN 0.493 nan 8.310 nan 0.000 0.539 175 Q N 1.415 121.216 119.800 0.002 0.000 2.282 175 Q HA 0.157 4.497 4.340 -0.000 0.000 0.206 175 Q C 0.301 176.304 176.000 0.004 0.000 0.878 175 Q CA 0.007 55.812 55.803 0.003 0.000 0.944 175 Q CB 0.277 29.017 28.738 0.002 0.000 1.100 175 Q HN 0.598 nan 8.270 nan 0.000 0.509 176 S N 3.691 119.392 115.700 0.002 0.000 2.509 176 S HA 0.056 4.526 4.470 -0.000 0.000 0.287 176 S C -1.245 173.358 174.600 0.004 0.000 1.248 176 S CA -1.038 57.163 58.200 0.002 0.000 1.089 176 S CB 0.690 63.889 63.200 -0.002 0.000 0.900 176 S HN 0.076 nan 8.310 nan 0.000 0.496 177 P HA -0.014 nan 4.420 nan 0.000 0.221 177 P C 1.191 178.495 177.300 0.006 0.000 1.150 177 P CA 0.726 63.831 63.100 0.009 0.000 0.800 177 P CB 0.079 31.784 31.700 0.009 0.000 0.787 178 S N 0.192 115.892 115.700 -0.000 0.000 2.395 178 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 178 S C 1.860 176.452 174.600 -0.013 0.000 1.027 178 S CA 0.485 58.681 58.200 -0.007 0.000 0.965 178 S CB -1.116 62.080 63.200 -0.007 0.000 0.812 178 S HN 0.062 nan 8.310 nan 0.000 0.482 179 L N 1.579 122.796 121.223 -0.010 0.000 2.189 179 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 179 L C 1.908 178.771 176.870 -0.012 0.000 1.097 179 L CA 1.344 56.176 54.840 -0.013 0.000 0.764 179 L CB -0.481 41.574 42.059 -0.008 0.000 0.900 179 L HN 0.262 nan 8.230 nan 0.000 0.436 180 L N -0.986 120.237 121.223 0.000 0.000 2.007 180 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 180 L C 2.217 179.075 176.870 -0.019 0.000 1.073 180 L CA 1.709 56.561 54.840 0.020 0.000 0.744 180 L CB -0.479 41.606 42.059 0.043 0.000 0.898 180 L HN 0.242 nan 8.230 nan 0.000 0.435 181 L N -0.499 120.704 121.223 -0.033 0.000 2.265 181 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 181 L C 2.429 179.229 176.870 -0.118 0.000 1.117 181 L CA 1.288 56.080 54.840 -0.081 0.000 0.782 181 L CB -0.729 41.306 42.059 -0.041 0.000 0.914 181 L HN 0.483 nan 8.230 nan 0.000 0.441 182 E N 0.836 120.986 120.200 -0.082 0.000 2.107 182 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 182 E C 2.230 178.761 176.600 -0.115 0.000 0.982 182 E CA 0.735 57.088 56.400 -0.078 0.000 0.809 182 E CB 0.070 29.740 29.700 -0.050 0.000 0.756 182 E HN 0.335 nan 8.360 nan 0.000 0.459 183 L N 1.572 122.723 121.223 -0.121 0.000 1.970 183 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 183 L C 2.646 179.336 176.870 -0.301 0.000 1.071 183 L CA 2.178 56.941 54.840 -0.128 0.000 0.751 183 L CB -0.535 41.512 42.059 -0.020 0.000 0.889 183 L HN 0.050 nan 8.230 nan 0.000 0.432 184 R N -1.126 118.980 120.500 -0.656 0.000 2.119 184 R HA -0.297 4.043 4.340 -0.000 0.000 0.246 184 R C 2.356 178.390 176.300 -0.444 0.000 1.146 184 R CA 2.112 57.522 56.100 -1.150 0.000 0.962 184 R CB -0.336 29.362 30.300 -1.003 0.000 0.863 184 R HN 0.452 nan 8.270 nan 0.000 0.442 185 Q N 0.702 120.354 119.800 -0.248 0.000 2.020 185 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 185 Q C 2.034 178.000 176.000 -0.058 0.000 0.982 185 Q CA 2.026 57.764 55.803 -0.108 0.000 0.838 185 Q CB -0.251 28.445 28.738 -0.070 0.000 0.899 185 Q HN 0.499 nan 8.270 nan 0.000 0.423 186 I N 0.790 121.319 120.570 -0.068 0.000 2.248 186 I HA -0.325 3.845 4.170 -0.000 0.000 0.248 186 I C 1.677 177.819 176.117 0.043 0.000 1.107 186 I CA 1.441 62.712 61.300 -0.047 0.000 1.373 186 I CB -0.465 37.471 38.000 -0.106 0.000 1.055 186 I HN 0.254 nan 8.210 nan 0.000 0.418 187 D N 1.065 121.504 120.400 0.064 0.000 2.084 187 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 187 D C 2.234 178.561 176.300 0.045 0.000 0.990 187 D CA 1.858 55.930 54.000 0.120 0.000 0.826 187 D CB -0.094 40.806 40.800 0.166 0.000 0.971 187 D HN 0.385 nan 8.370 nan 0.000 0.453 188 A N 0.941 123.780 122.820 0.031 0.000 1.832 188 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 188 A C 1.985 179.503 177.584 -0.109 0.000 1.204 188 A CA 1.849 53.897 52.037 0.018 0.000 0.606 188 A CB -0.883 18.194 19.000 0.127 0.000 0.849 188 A HN 0.069 nan 8.150 nan 0.000 0.445 189 D N -1.305 119.083 120.400 -0.021 0.000 2.191 189 D HA -0.212 4.428 4.640 -0.000 0.000 0.190 189 D C 1.510 177.835 176.300 0.041 0.000 1.007 189 D CA 1.759 55.763 54.000 0.007 0.000 0.865 189 D CB -0.248 40.606 40.800 0.091 0.000 0.929 189 D HN 0.349 nan 8.370 nan 0.000 0.447 190 F N -0.326 119.520 119.950 -0.174 0.000 2.186 190 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 190 F C 2.238 177.865 175.800 -0.287 0.000 1.090 190 F CA 0.723 58.592 58.000 -0.219 0.000 1.307 190 F CB -0.299 38.534 39.000 -0.278 0.000 1.019 190 F HN 0.035 nan 8.300 nan 0.000 0.489 191 M N -0.862 118.645 119.600 -0.155 0.000 2.229 191 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 191 M C 2.287 178.395 176.300 -0.319 0.000 1.063 191 M CA 1.062 56.226 55.300 -0.227 0.000 1.114 191 M CB -1.295 31.208 32.600 -0.163 0.000 1.387 191 M HN 0.241 nan 8.290 nan 0.000 0.420 192 L N 0.742 121.700 121.223 -0.442 0.000 1.976 192 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 192 L C 2.230 178.939 176.870 -0.268 0.000 1.071 192 L CA 2.009 56.617 54.840 -0.386 0.000 0.746 192 L CB -0.833 41.008 42.059 -0.364 0.000 0.890 192 L HN 0.124 nan 8.230 nan 0.000 0.432 193 K N -0.917 119.311 120.400 -0.286 0.000 2.173 193 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 193 K C 1.833 178.182 176.600 -0.418 0.000 1.046 193 K CA 1.728 57.817 56.287 -0.330 0.000 0.929 193 K CB -0.215 32.016 32.500 -0.448 0.000 0.720 193 K HN 0.371 nan 8.250 nan 0.000 0.453 194 V N 1.603 121.245 119.914 -0.454 0.000 2.270 194 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 194 V C 2.214 178.057 176.094 -0.418 0.000 1.043 194 V CA 2.224 64.176 62.300 -0.579 0.000 1.014 194 V CB -0.601 30.970 31.823 -0.419 0.000 0.645 194 V HN 0.509 nan 8.190 nan 0.000 0.447 195 E N 0.655 120.709 120.200 -0.242 0.000 2.106 195 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 195 E C 2.179 178.709 176.600 -0.117 0.000 0.984 195 E CA 1.401 57.719 56.400 -0.136 0.000 0.806 195 E CB -0.553 29.105 29.700 -0.071 0.000 0.750 195 E HN 0.507 nan 8.360 nan 0.000 0.458 196 L N 0.829 121.970 121.223 -0.137 0.000 2.079 196 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 196 L C 2.728 179.567 176.870 -0.053 0.000 1.081 196 L CA 1.337 56.122 54.840 -0.091 0.000 0.752 196 L CB -0.488 41.510 42.059 -0.101 0.000 0.896 196 L HN 0.334 nan 8.230 nan 0.000 0.433 197 A N -0.239 122.507 122.820 -0.123 0.000 1.930 197 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 197 A C 2.420 180.041 177.584 0.062 0.000 1.176 197 A CA 1.579 53.594 52.037 -0.036 0.000 0.632 197 A CB -0.725 18.187 19.000 -0.145 0.000 0.819 197 A HN 0.500 nan 8.150 nan 0.000 0.445 198 T N -2.668 111.889 114.554 0.005 0.000 2.777 198 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 198 T C 1.823 176.556 174.700 0.055 0.000 1.040 198 T CA 2.044 64.194 62.100 0.083 0.000 1.141 198 T CB -1.167 67.730 68.868 0.047 0.000 0.868 198 T HN 0.289 nan 8.240 nan 0.000 0.444 199 T N 0.983 115.553 114.554 0.025 0.000 2.759 199 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 199 T C 1.820 176.550 174.700 0.051 0.000 1.042 199 T CA 1.578 63.688 62.100 0.016 0.000 1.140 199 T CB -0.557 68.302 68.868 -0.016 0.000 0.864 199 T HN 0.488 nan 8.240 nan 0.000 0.455 200 H N 0.968 120.023 119.070 -0.026 0.000 2.299 200 H HA 0.090 4.646 4.556 -0.000 0.000 0.302 200 H C 2.270 177.579 175.328 -0.031 0.000 1.078 200 H CA 0.813 56.846 56.048 -0.025 0.000 1.323 200 H CB -0.616 29.132 29.762 -0.023 0.000 1.381 200 H HN 0.132 nan 8.280 nan 0.000 0.498 201 L N 0.434 121.726 121.223 0.115 0.000 2.051 201 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 201 L C 2.520 179.374 176.870 -0.028 0.000 1.076 201 L CA 1.646 56.481 54.840 -0.008 0.000 0.758 201 L CB -1.363 40.684 42.059 -0.020 0.000 0.890 201 L HN 0.257 nan 8.230 nan 0.000 0.433 202 S N -0.568 115.133 115.700 0.002 0.000 2.377 202 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 202 S C 1.910 176.507 174.600 -0.005 0.000 1.042 202 S CA 2.087 60.278 58.200 -0.015 0.000 1.086 202 S CB -0.647 62.554 63.200 0.002 0.000 0.995 202 S HN 0.501 nan 8.310 nan 0.000 0.428 203 T N 2.349 116.922 114.554 0.032 0.000 2.597 203 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 203 T C 1.847 176.573 174.700 0.043 0.000 1.053 203 T CA 1.926 64.052 62.100 0.043 0.000 1.165 203 T CB -0.476 68.427 68.868 0.058 0.000 0.863 203 T HN 0.149 nan 8.240 nan 0.000 0.427 204 M N 0.933 120.571 119.600 0.064 0.000 2.082 204 M HA -0.115 4.365 4.480 -0.000 0.000 0.258 204 M C 2.271 178.531 176.300 -0.066 0.000 1.071 204 M CA 1.433 56.733 55.300 -0.000 0.000 1.103 204 M CB -1.013 31.549 32.600 -0.062 0.000 1.307 204 M HN 0.133 nan 8.290 nan 0.000 0.409 205 V N -0.034 119.789 119.914 -0.152 0.000 2.215 205 V HA -0.394 3.726 4.120 -0.000 0.000 0.249 205 V C 2.283 178.336 176.094 -0.069 0.000 1.054 205 V CA 2.532 64.684 62.300 -0.246 0.000 1.012 205 V CB -0.908 30.708 31.823 -0.345 0.000 0.639 205 V HN 0.467 nan 8.190 nan 0.000 0.448 206 R N 0.038 120.522 120.500 -0.027 0.000 2.165 206 R HA -0.287 4.053 4.340 -0.000 0.000 0.254 206 R C 2.359 178.693 176.300 0.057 0.000 1.153 206 R CA 1.884 58.001 56.100 0.028 0.000 0.971 206 R CB -0.784 29.529 30.300 0.022 0.000 0.878 206 R HN 0.617 nan 8.270 nan 0.000 0.449 207 A N 0.272 123.120 122.820 0.046 0.000 1.877 207 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 207 A C 2.366 180.010 177.584 0.101 0.000 1.186 207 A CA 1.565 53.641 52.037 0.066 0.000 0.620 207 A CB -0.628 18.405 19.000 0.054 0.000 0.822 207 A HN 0.138 nan 8.150 nan 0.000 0.443 208 V N 0.692 120.668 119.914 0.104 0.000 2.252 208 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 208 V C 2.465 178.720 176.094 0.268 0.000 1.056 208 V CA 2.276 64.688 62.300 0.186 0.000 1.022 208 V CB -0.850 31.091 31.823 0.197 0.000 0.641 208 V HN 0.599 nan 8.190 nan 0.000 0.445 209 I N 0.571 121.297 120.570 0.259 0.000 2.113 209 I HA -0.352 3.818 4.170 -0.000 0.000 0.242 209 I C 2.430 178.670 176.117 0.205 0.000 1.064 209 I CA 2.483 63.933 61.300 0.249 0.000 1.320 209 I CB -0.832 37.284 38.000 0.194 0.000 1.028 209 I HN 0.468 nan 8.210 nan 0.000 0.406 210 N N 1.303 120.099 118.700 0.161 0.000 2.007 210 N HA -0.231 4.509 4.740 -0.000 0.000 0.197 210 N C 1.876 177.490 175.510 0.173 0.000 1.050 210 N CA 2.292 55.427 53.050 0.141 0.000 0.856 210 N CB -0.288 38.261 38.487 0.104 0.000 1.050 210 N HN 0.340 nan 8.380 nan 0.000 0.423 211 A N -0.534 122.390 122.820 0.172 0.000 1.892 211 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 211 A C 2.311 180.039 177.584 0.240 0.000 1.188 211 A CA 1.787 53.926 52.037 0.170 0.000 0.631 211 A CB -1.524 17.562 19.000 0.143 0.000 0.822 211 A HN 0.693 nan 8.150 nan 0.000 0.447 212 Y N 0.200 120.586 120.300 0.143 0.000 2.070 212 Y HA -0.180 4.370 4.550 -0.000 0.000 0.279 212 Y C 2.072 178.093 175.900 0.200 0.000 1.134 212 Y CA 1.641 59.839 58.100 0.162 0.000 1.113 212 Y CB -0.275 38.287 38.460 0.170 0.000 0.981 212 Y HN 0.208 nan 8.280 nan 0.000 0.487 213 L N 0.415 121.950 121.223 0.520 0.000 2.357 213 L HA -0.282 4.058 4.340 -0.000 0.000 0.220 213 L C 2.025 179.128 176.870 0.388 0.000 1.123 213 L CA 1.042 56.105 54.840 0.372 0.000 0.782 213 L CB -0.418 41.752 42.059 0.185 0.000 0.910 213 L HN 0.429 nan 8.230 nan 0.000 0.442 214 L N -1.219 120.178 121.223 0.290 0.000 2.416 214 L HA 0.039 4.379 4.340 -0.000 0.000 0.216 214 L C 1.637 178.565 176.870 0.096 0.000 1.098 214 L CA 0.395 55.339 54.840 0.174 0.000 0.840 214 L CB -0.055 42.075 42.059 0.119 0.000 0.981 214 L HN 0.315 nan 8.230 nan 0.000 0.462 215 N N -0.964 117.804 118.700 0.113 0.000 2.193 215 N HA -0.061 4.679 4.740 -0.000 0.000 0.210 215 N C 1.549 176.983 175.510 -0.126 0.000 1.215 215 N CA 0.091 53.119 53.050 -0.037 0.000 0.901 215 N CB 0.234 38.705 38.487 -0.027 0.000 1.060 215 N HN 0.430 nan 8.380 nan 0.000 0.508 216 W N 2.921 124.206 121.300 -0.025 0.000 2.275 216 W HA -0.261 4.398 4.660 -0.000 0.000 0.321 216 W C 1.262 177.734 176.519 -0.079 0.000 1.269 216 W CA 0.872 58.164 57.345 -0.089 0.000 1.274 216 W CB -1.071 28.489 29.460 0.167 0.000 1.141 216 W HN -0.051 nan 8.180 nan 0.000 0.493 217 K N 0.550 120.102 120.400 -1.413 0.000 2.074 217 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 217 K C 2.321 178.604 176.600 -0.527 0.000 1.048 217 K CA 2.222 57.730 56.287 -1.300 0.000 0.926 217 K CB -0.107 31.661 32.500 -1.220 0.000 0.713 217 K HN -0.025 nan 8.250 nan 0.000 0.444 218 K N 0.388 120.562 120.400 -0.377 0.000 2.137 218 K HA 0.012 4.332 4.320 -0.000 0.000 0.202 218 K C 2.100 178.604 176.600 -0.160 0.000 1.052 218 K CA 0.521 56.677 56.287 -0.219 0.000 0.961 218 K CB -0.162 32.237 32.500 -0.169 0.000 0.741 218 K HN 0.172 nan 8.250 nan 0.000 0.452 219 L N 0.986 122.113 121.223 -0.159 0.000 2.051 219 L HA -0.227 4.112 4.340 -0.000 0.000 0.214 219 L C 2.122 178.936 176.870 -0.093 0.000 1.076 219 L CA 1.112 55.871 54.840 -0.135 0.000 0.758 219 L CB -0.264 41.676 42.059 -0.199 0.000 0.890 219 L HN 0.119 nan 8.230 nan 0.000 0.433 220 I N -1.565 118.973 120.570 -0.054 0.000 2.703 220 I HA -0.058 4.112 4.170 -0.000 0.000 0.259 220 I C 0.959 177.052 176.117 -0.041 0.000 1.151 220 I CA 0.751 62.046 61.300 -0.010 0.000 1.470 220 I CB -0.484 37.564 38.000 0.080 0.000 1.112 220 I HN 0.236 nan 8.210 nan 0.000 0.437 221 Q N 2.467 122.218 119.800 -0.083 0.000 2.655 221 Q HA 0.217 4.557 4.340 -0.000 0.000 0.228 221 Q C -1.523 174.417 176.000 -0.099 0.000 1.186 221 Q CA -1.918 53.829 55.803 -0.093 0.000 1.004 221 Q CB 1.025 29.690 28.738 -0.121 0.000 1.242 221 Q HN 0.230 nan 8.270 nan 0.000 0.558 222 P HA -0.186 nan 4.420 nan 0.000 0.218 222 P C -0.264 176.990 177.300 -0.076 0.000 1.146 222 P CA 1.288 64.343 63.100 -0.075 0.000 0.813 222 P CB 0.480 32.142 31.700 -0.063 0.000 0.778 223 R N -2.000 118.448 120.500 -0.086 0.000 2.979 223 R HA 0.483 4.823 4.340 -0.000 0.000 0.245 223 R C -0.506 175.720 176.300 -0.124 0.000 1.104 223 R CA -0.667 55.376 56.100 -0.096 0.000 1.056 223 R CB -0.083 30.169 30.300 -0.081 0.000 1.265 223 R HN -0.104 nan 8.270 nan 0.000 0.470 224 G N 0.351 109.057 108.800 -0.157 0.000 2.503 224 G HA2 0.537 4.497 3.960 -0.000 0.000 0.257 224 G HA3 0.537 4.497 3.960 -0.000 0.000 0.257 224 G C -0.189 174.512 174.900 -0.332 0.000 1.214 224 G CA -0.315 44.644 45.100 -0.236 0.000 0.839 224 G HN 0.761 nan 8.290 nan 0.000 0.559 225 G N 0.333 108.907 108.800 -0.377 0.000 2.975 225 G HA2 0.466 4.426 3.960 -0.000 0.000 0.299 225 G HA3 0.466 4.426 3.960 -0.000 0.000 0.299 225 G C -0.451 174.293 174.900 -0.259 0.000 1.587 225 G CA -0.556 44.345 45.100 -0.333 0.000 1.052 225 G HN 0.782 nan 8.290 nan 0.000 0.545 226 H N 2.020 121.076 119.070 -0.024 0.000 2.490 226 H HA 0.305 4.861 4.556 -0.000 0.000 0.285 226 H C 1.768 177.096 175.328 -0.000 0.000 1.127 226 H CA -1.114 54.927 56.048 -0.011 0.000 0.993 226 H CB -0.084 29.676 29.762 -0.003 0.000 1.653 226 H HN 0.358 nan 8.280 nan 0.000 0.557 227 L N 0.211 121.490 121.223 0.093 0.000 2.171 227 L HA -0.284 4.056 4.340 -0.000 0.000 0.216 227 L C 1.315 178.258 176.870 0.121 0.000 1.084 227 L CA 1.578 56.453 54.840 0.058 0.000 0.771 227 L CB -0.294 41.685 42.059 -0.133 0.000 0.890 227 L HN 0.423 nan 8.230 nan 0.000 0.437 228 D N -0.254 120.200 120.400 0.091 0.000 2.362 228 D HA -0.142 4.498 4.640 -0.000 0.000 0.215 228 D C 2.002 178.357 176.300 0.093 0.000 0.978 228 D CA 1.275 55.326 54.000 0.086 0.000 0.921 228 D CB 0.051 40.886 40.800 0.059 0.000 0.895 228 D HN 0.333 nan 8.370 nan 0.000 0.494 229 V N -0.081 119.894 119.914 0.102 0.000 3.174 229 V HA 0.005 4.125 4.120 -0.000 0.000 0.254 229 V C 2.214 178.354 176.094 0.078 0.000 1.120 229 V CA 0.498 62.837 62.300 0.064 0.000 1.114 229 V CB 0.224 32.056 31.823 0.015 0.000 0.756 229 V HN 0.131 nan 8.190 nan 0.000 0.467 230 L N -1.998 119.321 121.223 0.160 0.000 2.642 230 L HA 0.316 4.656 4.340 -0.000 0.000 0.233 230 L C 0.003 176.901 176.870 0.045 0.000 1.077 230 L CA 0.293 55.202 54.840 0.114 0.000 0.879 230 L CB 0.597 42.758 42.059 0.169 0.000 1.151 230 L HN 0.261 nan 8.230 nan 0.000 0.495 231 Y N -0.191 120.116 120.300 0.011 0.000 2.393 231 Y HA 0.726 5.275 4.550 -0.000 0.000 0.341 231 Y C 0.129 176.033 175.900 0.007 0.000 0.988 231 Y CA -1.111 56.994 58.100 0.008 0.000 1.078 231 Y CB 1.621 40.085 38.460 0.008 0.000 1.203 231 Y HN -0.073 nan 8.280 nan 0.000 0.453 232 R N 0.000 120.582 120.500 0.136 0.000 2.786 232 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 232 R CA 0.000 56.149 56.100 0.082 0.000 0.921 232 R CB 0.000 30.335 30.300 0.059 0.000 0.687 232 R HN 0.000 nan 8.270 nan 0.000 0.535