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 2pyb_1_A DATA FIRST_RESID 11 DATA SEQUENCE DDLDAIQLKL QELLASLHIF YSNLRGIHWN IKDTNFFVIH KKTQKLYEYI DATA SEQUENCE EKIIDIVAER SRMLGYDSEF RYSEFMKKSF IKELDIESTS NFLPSMESIV DATA SEQUENCE CSLTEILKNI FGMRKLIDTA GDYGTANIMD DIMSDLEKHL WMHKALLENC DATA SEQUENCE D 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.322 176.300 0.037 0.000 2.045 11 D CA 0.000 54.001 54.000 0.002 0.000 0.868 11 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 12 D N 1.709 122.134 120.400 0.043 0.000 2.303 12 D HA -0.042 4.597 4.640 -0.002 0.000 0.233 12 D C 0.786 177.148 176.300 0.103 0.000 1.313 12 D CA 1.000 55.035 54.000 0.058 0.000 0.883 12 D CB 0.392 41.215 40.800 0.038 0.000 1.220 12 D HN 0.344 nan 8.370 nan 0.000 0.490 13 L N -0.066 121.209 121.223 0.086 0.000 3.512 13 L HA -0.218 4.121 4.340 -0.002 0.000 0.446 13 L C 0.219 177.157 176.870 0.112 0.000 1.290 13 L CA 0.685 55.577 54.840 0.085 0.000 0.871 13 L CB -1.097 41.017 42.059 0.092 0.000 1.767 13 L HN 0.676 nan 8.230 nan 0.000 0.855 14 D N -0.872 119.596 120.400 0.114 0.000 2.380 14 D HA 0.156 4.795 4.640 -0.002 0.000 0.212 14 D C 1.757 178.048 176.300 -0.015 0.000 1.021 14 D CA 0.964 55.045 54.000 0.136 0.000 0.884 14 D CB 0.353 41.270 40.800 0.195 0.000 1.001 14 D HN 0.441 nan 8.370 nan 0.000 0.506 15 A N 1.832 124.649 122.820 -0.005 0.000 2.573 15 A HA -0.241 4.078 4.320 -0.002 0.000 0.211 15 A C 2.183 179.734 177.584 -0.055 0.000 1.231 15 A CA 2.599 54.623 52.037 -0.021 0.000 0.977 15 A CB -1.490 17.503 19.000 -0.012 0.000 0.761 15 A HN 0.410 nan 8.150 nan 0.000 0.549 16 I N -2.093 118.440 120.570 -0.062 0.000 2.850 16 I HA -0.189 3.980 4.170 -0.002 0.000 0.266 16 I C 2.266 178.307 176.117 -0.127 0.000 1.257 16 I CA 1.658 62.914 61.300 -0.073 0.000 1.465 16 I CB -0.785 37.184 38.000 -0.053 0.000 1.091 16 I HN 0.423 nan 8.210 nan 0.000 0.467 17 Q N 1.932 121.602 119.800 -0.217 0.000 2.049 17 Q HA -0.107 4.232 4.340 -0.002 0.000 0.198 17 Q C 2.150 177.960 176.000 -0.317 0.000 0.971 17 Q CA 1.570 57.127 55.803 -0.410 0.000 0.833 17 Q CB -0.370 27.805 28.738 -0.939 0.000 0.896 17 Q HN 0.516 nan 8.270 nan 0.000 0.434 18 L N 1.045 122.143 121.223 -0.207 0.000 2.362 18 L HA -0.099 4.240 4.340 -0.002 0.000 0.219 18 L C 1.849 178.685 176.870 -0.058 0.000 1.134 18 L CA 1.502 56.290 54.840 -0.086 0.000 0.807 18 L CB -0.100 41.946 42.059 -0.023 0.000 0.927 18 L HN 0.076 nan 8.230 nan 0.000 0.447 19 K N -1.686 118.674 120.400 -0.066 0.000 2.305 19 K HA -0.016 4.304 4.320 -0.002 0.000 0.199 19 K C 1.795 178.383 176.600 -0.020 0.000 1.047 19 K CA 0.287 56.553 56.287 -0.035 0.000 0.976 19 K CB 0.043 32.524 32.500 -0.031 0.000 0.765 19 K HN 0.146 nan 8.250 nan 0.000 0.474 20 L N 2.161 123.358 121.223 -0.043 0.000 2.042 20 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 20 L C 2.659 179.545 176.870 0.027 0.000 1.076 20 L CA 1.765 56.595 54.840 -0.017 0.000 0.749 20 L CB -0.894 41.135 42.059 -0.050 0.000 0.893 20 L HN 0.292 nan 8.230 nan 0.000 0.432 21 Q N -0.507 119.307 119.800 0.024 0.000 2.226 21 Q HA -0.225 4.114 4.340 -0.002 0.000 0.204 21 Q C 1.656 177.713 176.000 0.094 0.000 0.975 21 Q CA 1.625 57.470 55.803 0.071 0.000 0.866 21 Q CB -0.300 28.463 28.738 0.042 0.000 0.915 21 Q HN 0.595 nan 8.270 nan 0.000 0.440 22 E N 0.589 120.822 120.200 0.056 0.000 2.051 22 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 22 E C 2.072 178.730 176.600 0.095 0.000 0.991 22 E CA 1.271 57.708 56.400 0.062 0.000 0.799 22 E CB -0.055 29.659 29.700 0.024 0.000 0.748 22 E HN 0.324 nan 8.360 nan 0.000 0.449 23 L N 0.964 122.235 121.223 0.079 0.000 2.068 23 L HA -0.040 4.299 4.340 -0.002 0.000 0.204 23 L C 2.377 179.304 176.870 0.096 0.000 1.076 23 L CA 0.858 55.746 54.840 0.081 0.000 0.753 23 L CB -0.276 41.817 42.059 0.056 0.000 0.910 23 L HN 0.096 nan 8.230 nan 0.000 0.439 24 L N -0.494 120.793 121.223 0.107 0.000 2.137 24 L HA -0.278 4.061 4.340 -0.002 0.000 0.213 24 L C 2.323 179.325 176.870 0.220 0.000 1.085 24 L CA 1.827 56.755 54.840 0.146 0.000 0.760 24 L CB -0.373 41.794 42.059 0.180 0.000 0.893 24 L HN 0.364 nan 8.230 nan 0.000 0.434 25 A N -1.423 121.565 122.820 0.280 0.000 1.874 25 A HA -0.106 4.213 4.320 -0.002 0.000 0.214 25 A C 2.260 179.959 177.584 0.192 0.000 1.189 25 A CA 1.508 53.787 52.037 0.403 0.000 0.615 25 A CB -0.622 18.610 19.000 0.386 0.000 0.830 25 A HN 0.497 nan 8.150 nan 0.000 0.443 26 S N -0.289 115.505 115.700 0.156 0.000 2.522 26 S HA 0.032 4.501 4.470 -0.002 0.000 0.227 26 S C 1.505 176.169 174.600 0.107 0.000 0.986 26 S CA 0.583 58.860 58.200 0.128 0.000 0.929 26 S CB -0.102 63.171 63.200 0.123 0.000 0.769 26 S HN 0.306 nan 8.310 nan 0.000 0.529 27 L N 0.933 122.199 121.223 0.072 0.000 2.127 27 L HA 0.123 4.462 4.340 -0.002 0.000 0.203 27 L C 2.054 178.950 176.870 0.043 0.000 1.080 27 L CA 1.576 56.455 54.840 0.065 0.000 0.768 27 L CB -0.701 41.352 42.059 -0.010 0.000 0.924 27 L HN 0.280 nan 8.230 nan 0.000 0.444 28 H N -1.053 117.945 119.070 -0.120 0.000 2.555 28 H HA 0.141 4.696 4.556 -0.002 0.000 0.269 28 H C 2.033 177.341 175.328 -0.033 0.000 0.988 28 H CA 0.803 56.746 56.048 -0.175 0.000 1.178 28 H CB 0.492 29.843 29.762 -0.685 0.000 1.373 28 H HN 0.287 nan 8.280 nan 0.000 0.588 29 I N -1.156 119.493 120.570 0.132 0.000 2.731 29 I HA -0.187 3.982 4.170 -0.002 0.000 0.260 29 I C 1.949 178.171 176.117 0.175 0.000 1.138 29 I CA 0.346 61.726 61.300 0.134 0.000 1.461 29 I CB -0.177 37.902 38.000 0.132 0.000 1.128 29 I HN 0.048 nan 8.210 nan 0.000 0.438 30 F N 0.995 120.963 119.950 0.030 0.000 2.456 30 F HA -0.178 4.349 4.527 -0.001 0.000 0.298 30 F C 2.280 178.087 175.800 0.012 0.000 1.104 30 F CA 0.824 58.828 58.000 0.006 0.000 1.435 30 F CB -0.451 38.553 39.000 0.007 0.000 1.078 30 F HN 0.026 nan 8.300 nan 0.000 0.546 31 Y N 0.842 121.112 120.300 -0.051 0.000 2.036 31 Y HA -0.211 4.338 4.550 -0.001 0.000 0.273 31 Y C 2.609 178.354 175.900 -0.259 0.000 1.135 31 Y CA 2.260 60.256 58.100 -0.173 0.000 1.106 31 Y CB -1.046 37.367 38.460 -0.079 0.000 0.976 31 Y HN -0.045 nan 8.280 nan 0.000 0.483 32 S N 0.895 116.384 115.700 -0.353 0.000 2.507 32 S HA -0.124 4.345 4.470 -0.002 0.000 0.235 32 S C 1.572 175.946 174.600 -0.377 0.000 0.988 32 S CA 0.814 58.720 58.200 -0.490 0.000 0.944 32 S CB -0.353 62.717 63.200 -0.217 0.000 0.762 32 S HN 0.520 nan 8.310 nan 0.000 0.526 33 N N 1.710 120.255 118.700 -0.257 0.000 2.207 33 N HA 0.105 4.844 4.740 -0.002 0.000 0.182 33 N C 1.632 176.976 175.510 -0.278 0.000 1.020 33 N CA 0.635 53.580 53.050 -0.177 0.000 0.858 33 N CB -0.451 38.007 38.487 -0.049 0.000 0.991 33 N HN 0.327 nan 8.380 nan 0.000 0.427 34 L N 1.064 122.027 121.223 -0.434 0.000 1.990 34 L HA -0.132 4.207 4.340 -0.002 0.000 0.213 34 L C 1.938 178.572 176.870 -0.393 0.000 1.072 34 L CA 1.315 55.902 54.840 -0.422 0.000 0.755 34 L CB -0.265 41.504 42.059 -0.483 0.000 0.889 34 L HN 0.074 nan 8.230 nan 0.000 0.432 35 R N -0.306 119.714 120.500 -0.801 0.000 2.346 35 R HA -0.036 4.303 4.340 -0.002 0.000 0.199 35 R C 1.716 177.430 176.300 -0.977 0.000 1.015 35 R CA 0.492 55.856 56.100 -1.227 0.000 1.058 35 R CB -0.210 29.032 30.300 -1.762 0.000 0.921 35 R HN 0.437 nan 8.270 nan 0.000 0.475 36 G N 0.057 108.600 108.800 -0.427 0.000 2.798 36 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.200 36 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.200 36 G C 1.270 176.168 174.900 -0.002 0.000 1.092 36 G CA -0.243 44.784 45.100 -0.121 0.000 0.800 36 G HN 0.069 nan 8.290 nan 0.000 0.566 37 I N 0.540 121.091 120.570 -0.032 0.000 2.179 37 I HA -0.177 3.992 4.170 -0.002 0.000 0.242 37 I C 2.495 178.669 176.117 0.095 0.000 1.088 37 I CA 1.526 62.855 61.300 0.049 0.000 1.357 37 I CB -0.227 37.790 38.000 0.028 0.000 1.051 37 I HN 0.205 nan 8.210 nan 0.000 0.409 38 H N -0.181 118.867 119.070 -0.035 0.000 2.422 38 H HA -0.219 4.336 4.556 -0.001 0.000 0.298 38 H C 1.719 177.202 175.328 0.258 0.000 1.098 38 H CA 1.882 57.960 56.048 0.049 0.000 1.315 38 H CB 0.069 29.794 29.762 -0.061 0.000 1.382 38 H HN 0.312 nan 8.280 nan 0.000 0.523 39 W N -0.070 121.252 121.300 0.038 0.000 2.588 39 W HA 0.122 4.782 4.660 -0.000 0.000 0.277 39 W C 1.477 177.992 176.519 -0.007 0.000 1.221 39 W CA 0.231 57.570 57.345 -0.010 0.000 1.355 39 W CB -0.362 29.107 29.460 0.016 0.000 1.083 39 W HN 0.282 nan 8.180 nan 0.000 0.581 40 N N 1.178 120.019 118.700 0.235 0.000 2.409 40 N HA 0.014 4.753 4.740 -0.002 0.000 0.174 40 N C 1.005 176.576 175.510 0.102 0.000 1.037 40 N CA 0.339 53.471 53.050 0.136 0.000 0.898 40 N CB -0.160 38.399 38.487 0.120 0.000 1.010 40 N HN 0.117 nan 8.380 nan 0.000 0.445 41 I N 0.505 121.149 120.570 0.124 0.000 3.299 41 I HA -0.213 3.956 4.170 -0.002 0.000 0.351 41 I C -0.324 175.869 176.117 0.127 0.000 1.161 41 I CA 0.932 62.307 61.300 0.125 0.000 1.513 41 I CB -0.161 37.926 38.000 0.145 0.000 1.264 41 I HN -0.076 nan 8.210 nan 0.000 0.505 42 K N 4.108 124.543 120.400 0.058 0.000 2.897 42 K HA 0.421 4.740 4.320 -0.002 0.000 0.243 42 K C -1.410 175.163 176.600 -0.045 0.000 1.189 42 K CA -0.482 55.776 56.287 -0.049 0.000 1.032 42 K CB 0.986 33.428 32.500 -0.097 0.000 1.302 42 K HN 0.669 nan 8.250 nan 0.000 0.568 43 D N -1.117 119.290 120.400 0.013 0.000 2.636 43 D HA 0.315 4.954 4.640 -0.002 0.000 0.275 43 D C 0.882 177.189 176.300 0.012 0.000 1.130 43 D CA -0.407 53.589 54.000 -0.007 0.000 1.031 43 D CB 1.850 42.649 40.800 -0.002 0.000 1.451 43 D HN 0.063 nan 8.370 nan 0.000 0.505 44 T N -0.429 114.125 114.554 0.000 0.000 2.737 44 T HA -0.097 4.252 4.350 -0.002 0.000 0.265 44 T C 1.288 176.029 174.700 0.068 0.000 1.038 44 T CA 1.278 63.388 62.100 0.016 0.000 1.144 44 T CB -0.407 68.463 68.868 0.002 0.000 0.866 44 T HN 0.366 nan 8.240 nan 0.000 0.434 45 N N 1.297 120.030 118.700 0.055 0.000 2.137 45 N HA -0.078 4.661 4.740 -0.002 0.000 0.190 45 N C 1.144 176.721 175.510 0.111 0.000 1.017 45 N CA 0.860 53.948 53.050 0.064 0.000 0.859 45 N CB -0.680 37.816 38.487 0.015 0.000 1.002 45 N HN 0.281 nan 8.380 nan 0.000 0.428 46 F N 0.588 120.497 119.950 -0.068 0.000 2.652 46 F HA -0.531 3.995 4.527 -0.001 0.000 0.240 46 F C 1.587 177.363 175.800 -0.040 0.000 1.342 46 F CA 1.917 59.832 58.000 -0.142 0.000 1.809 46 F CB -1.470 37.318 39.000 -0.353 0.000 0.593 46 F HN 0.097 nan 8.300 nan 0.000 0.396 47 F N -0.244 119.575 119.950 -0.219 0.000 2.076 47 F HA -0.430 4.096 4.527 -0.002 0.000 0.294 47 F C 2.241 177.930 175.800 -0.186 0.000 1.078 47 F CA 2.200 60.070 58.000 -0.217 0.000 1.247 47 F CB -1.184 37.832 39.000 0.027 0.000 0.984 47 F HN 0.108 nan 8.300 nan 0.000 0.491 48 V N -0.579 119.379 119.914 0.074 0.000 2.302 48 V HA -0.224 3.895 4.120 -0.002 0.000 0.243 48 V C 1.890 177.948 176.094 -0.060 0.000 1.036 48 V CA 1.468 63.767 62.300 -0.000 0.000 1.020 48 V CB -0.477 31.345 31.823 -0.002 0.000 0.657 48 V HN 0.242 nan 8.190 nan 0.000 0.453 49 I N -0.092 120.435 120.570 -0.073 0.000 3.164 49 I HA -0.164 4.005 4.170 -0.002 0.000 0.278 49 I C 1.890 177.971 176.117 -0.060 0.000 1.320 49 I CA 1.334 62.597 61.300 -0.062 0.000 1.422 49 I CB -0.688 37.292 38.000 -0.034 0.000 1.066 49 I HN 0.453 nan 8.210 nan 0.000 0.503 50 H N -0.647 118.255 119.070 -0.281 0.000 2.582 50 H HA 0.182 4.737 4.556 -0.001 0.000 0.269 50 H C 2.007 177.313 175.328 -0.036 0.000 0.962 50 H CA 1.140 57.022 56.048 -0.277 0.000 1.230 50 H CB 0.335 29.667 29.762 -0.717 0.000 1.445 50 H HN 0.219 nan 8.280 nan 0.000 0.528 51 K N -0.171 120.155 120.400 -0.125 0.000 2.099 51 K HA 0.006 4.325 4.320 -0.002 0.000 0.203 51 K C 1.892 178.359 176.600 -0.222 0.000 1.047 51 K CA 0.853 57.036 56.287 -0.173 0.000 0.963 51 K CB 0.256 32.699 32.500 -0.094 0.000 0.759 51 K HN -0.051 nan 8.250 nan 0.000 0.451 52 K N 1.165 121.459 120.400 -0.176 0.000 2.211 52 K HA -0.043 4.276 4.320 -0.002 0.000 0.203 52 K C 1.596 178.059 176.600 -0.229 0.000 1.050 52 K CA 1.611 57.776 56.287 -0.205 0.000 0.945 52 K CB -0.273 32.133 32.500 -0.157 0.000 0.732 52 K HN -0.004 nan 8.250 nan 0.000 0.451 53 T N 0.252 114.699 114.554 -0.180 0.000 2.896 53 T HA -0.107 4.242 4.350 -0.002 0.000 0.263 53 T C 1.642 176.058 174.700 -0.474 0.000 1.050 53 T CA 1.186 63.180 62.100 -0.177 0.000 1.140 53 T CB -0.140 68.730 68.868 0.003 0.000 0.877 53 T HN 0.418 nan 8.240 nan 0.000 0.457 54 Q N 1.165 120.546 119.800 -0.698 0.000 2.084 54 Q HA -0.092 4.247 4.340 -0.002 0.000 0.202 54 Q C 2.176 177.470 176.000 -1.177 0.000 0.978 54 Q CA 1.370 56.285 55.803 -1.481 0.000 0.844 54 Q CB -0.102 28.022 28.738 -1.024 0.000 0.898 54 Q HN 0.356 nan 8.270 nan 0.000 0.426 55 K N -0.105 119.893 120.400 -0.669 0.000 2.515 55 K HA -0.060 4.259 4.320 -0.002 0.000 0.196 55 K C 1.720 177.932 176.600 -0.646 0.000 1.038 55 K CA 0.313 56.252 56.287 -0.580 0.000 0.967 55 K CB 0.149 32.345 32.500 -0.507 0.000 0.780 55 K HN 0.299 nan 8.250 nan 0.000 0.483 56 L N -0.195 120.704 121.223 -0.540 0.000 2.265 56 L HA -0.046 4.294 4.340 -0.002 0.000 0.195 56 L C 2.036 178.808 176.870 -0.163 0.000 1.083 56 L CA 0.329 54.929 54.840 -0.400 0.000 0.798 56 L CB -0.294 41.550 42.059 -0.358 0.000 0.989 56 L HN 0.236 nan 8.230 nan 0.000 0.472 57 Y N -0.366 119.802 120.300 -0.220 0.000 2.569 57 Y HA -0.143 4.406 4.550 -0.002 0.000 0.293 57 Y C 2.007 177.961 175.900 0.091 0.000 1.144 57 Y CA 0.989 59.027 58.100 -0.105 0.000 1.321 57 Y CB -0.939 37.331 38.460 -0.317 0.000 0.982 57 Y HN 0.296 nan 8.280 nan 0.000 0.558 58 E N -1.012 119.244 120.200 0.094 0.000 2.170 58 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 58 E C 1.020 177.760 176.600 0.233 0.000 0.981 58 E CA 0.570 57.084 56.400 0.190 0.000 0.830 58 E CB -0.145 29.552 29.700 -0.005 0.000 0.775 58 E HN 0.524 nan 8.360 nan 0.000 0.470 59 Y N -0.304 119.968 120.300 -0.047 0.000 2.448 59 Y HA 0.040 4.589 4.550 -0.002 0.000 0.289 59 Y C 1.819 177.734 175.900 0.026 0.000 1.114 59 Y CA 0.349 58.444 58.100 -0.008 0.000 1.235 59 Y CB 0.204 38.657 38.460 -0.012 0.000 1.045 59 Y HN 0.174 nan 8.280 nan 0.000 0.554 60 I N -2.259 118.423 120.570 0.186 0.000 3.793 60 I HA 0.134 4.303 4.170 -0.002 0.000 0.315 60 I C 1.712 177.839 176.117 0.016 0.000 1.275 60 I CA 0.528 61.907 61.300 0.132 0.000 1.214 60 I CB -0.601 37.519 38.000 0.200 0.000 1.018 60 I HN 0.067 nan 8.210 nan 0.000 0.439 61 E N 2.159 122.367 120.200 0.013 0.000 2.076 61 E HA -0.158 4.191 4.350 -0.002 0.000 0.190 61 E C 1.866 178.383 176.600 -0.139 0.000 0.979 61 E CA 0.996 57.303 56.400 -0.154 0.000 0.807 61 E CB 0.069 29.744 29.700 -0.041 0.000 0.761 61 E HN 0.527 nan 8.360 nan 0.000 0.454 62 K N 0.072 120.425 120.400 -0.079 0.000 2.288 62 K HA -0.028 4.291 4.320 -0.002 0.000 0.201 62 K C 1.780 178.343 176.600 -0.062 0.000 1.048 62 K CA 0.514 56.751 56.287 -0.083 0.000 0.956 62 K CB 0.175 32.607 32.500 -0.114 0.000 0.746 62 K HN 0.219 nan 8.250 nan 0.000 0.461 63 I N 0.881 121.428 120.570 -0.039 0.000 2.617 63 I HA -0.127 4.042 4.170 -0.002 0.000 0.256 63 I C 1.938 178.031 176.117 -0.041 0.000 1.167 63 I CA 1.126 62.417 61.300 -0.015 0.000 1.469 63 I CB -0.585 37.434 38.000 0.032 0.000 1.098 63 I HN 0.142 nan 8.210 nan 0.000 0.436 64 I N 0.759 121.268 120.570 -0.101 0.000 2.353 64 I HA -0.278 3.891 4.170 -0.002 0.000 0.248 64 I C 2.220 178.284 176.117 -0.089 0.000 1.119 64 I CA 1.510 62.721 61.300 -0.149 0.000 1.417 64 I CB -0.209 37.566 38.000 -0.374 0.000 1.078 64 I HN 0.202 nan 8.210 nan 0.000 0.421 65 D N 1.435 121.784 120.400 -0.084 0.000 2.103 65 D HA -0.172 4.467 4.640 -0.002 0.000 0.199 65 D C 2.199 178.491 176.300 -0.014 0.000 0.978 65 D CA 1.386 55.363 54.000 -0.038 0.000 0.829 65 D CB -0.052 40.721 40.800 -0.044 0.000 0.981 65 D HN 0.438 nan 8.370 nan 0.000 0.464 66 I N -1.497 119.061 120.570 -0.019 0.000 2.226 66 I HA -0.157 4.012 4.170 -0.002 0.000 0.245 66 I C 2.147 178.266 176.117 0.004 0.000 1.100 66 I CA 0.706 62.002 61.300 -0.007 0.000 1.374 66 I CB -0.802 37.191 38.000 -0.010 0.000 1.057 66 I HN -0.084 nan 8.210 nan 0.000 0.413 67 V N 2.035 121.950 119.914 0.002 0.000 2.380 67 V HA -0.310 3.810 4.120 -0.002 0.000 0.251 67 V C 3.071 179.179 176.094 0.025 0.000 1.063 67 V CA 2.195 64.502 62.300 0.012 0.000 1.055 67 V CB -0.993 30.838 31.823 0.013 0.000 0.657 67 V HN 0.653 nan 8.190 nan 0.000 0.455 68 A N -0.938 121.902 122.820 0.034 0.000 1.968 68 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 68 A C 2.117 179.732 177.584 0.050 0.000 1.169 68 A CA 1.432 53.505 52.037 0.059 0.000 0.638 68 A CB -0.363 18.685 19.000 0.079 0.000 0.812 68 A HN 0.608 nan 8.150 nan 0.000 0.446 69 E N -0.896 119.324 120.200 0.033 0.000 2.427 69 E HA -0.123 4.226 4.350 -0.002 0.000 0.196 69 E C 2.052 178.669 176.600 0.029 0.000 1.028 69 E CA 0.628 57.046 56.400 0.030 0.000 0.864 69 E CB -0.011 29.700 29.700 0.018 0.000 0.813 69 E HN 0.598 nan 8.360 nan 0.000 0.514 70 R N 0.926 121.439 120.500 0.022 0.000 2.075 70 R HA -0.111 4.228 4.340 -0.002 0.000 0.232 70 R C 2.254 178.566 176.300 0.019 0.000 1.126 70 R CA 1.752 57.860 56.100 0.014 0.000 0.963 70 R CB -0.503 29.798 30.300 0.002 0.000 0.858 70 R HN 0.022 nan 8.270 nan 0.000 0.435 71 S N 0.364 116.078 115.700 0.024 0.000 2.378 71 S HA -0.200 4.269 4.470 -0.002 0.000 0.221 71 S C 2.007 176.668 174.600 0.103 0.000 1.037 71 S CA 1.317 59.545 58.200 0.046 0.000 1.069 71 S CB -0.353 62.891 63.200 0.073 0.000 1.006 71 S HN 0.443 nan 8.310 nan 0.000 0.423 72 R N 0.093 120.648 120.500 0.092 0.000 2.185 72 R HA -0.087 4.252 4.340 -0.002 0.000 0.247 72 R C 2.333 178.674 176.300 0.068 0.000 1.159 72 R CA 1.312 57.462 56.100 0.084 0.000 0.988 72 R CB -0.706 29.630 30.300 0.060 0.000 0.871 72 R HN 0.509 nan 8.270 nan 0.000 0.458 73 M N 0.374 120.007 119.600 0.055 0.000 2.073 73 M HA -0.177 4.302 4.480 -0.002 0.000 0.258 73 M C 2.293 178.625 176.300 0.052 0.000 1.070 73 M CA 1.700 57.025 55.300 0.042 0.000 1.103 73 M CB -0.966 31.653 32.600 0.031 0.000 1.321 73 M HN 0.089 nan 8.290 nan 0.000 0.405 74 L N -2.046 119.222 121.223 0.075 0.000 1.947 74 L HA 0.016 4.355 4.340 -0.002 0.000 0.211 74 L C 2.189 179.128 176.870 0.115 0.000 1.098 74 L CA 1.448 56.347 54.840 0.099 0.000 0.767 74 L CB -1.121 41.014 42.059 0.128 0.000 0.891 74 L HN 0.454 nan 8.230 nan 0.000 0.436 75 G N -3.572 105.338 108.800 0.183 0.000 3.163 75 G HA2 0.070 4.029 3.960 -0.002 0.000 0.152 75 G HA3 0.070 4.029 3.960 -0.002 0.000 0.152 75 G C -0.234 174.715 174.900 0.080 0.000 1.379 75 G CA -0.399 44.759 45.100 0.096 0.000 0.789 75 G HN 0.018 nan 8.290 nan 0.000 0.960 76 Y N 2.087 122.393 120.300 0.010 0.000 2.550 76 Y HA 0.360 4.909 4.550 -0.002 0.000 0.343 76 Y C -0.089 175.821 175.900 0.017 0.000 1.245 76 Y CA 0.073 58.180 58.100 0.011 0.000 1.462 76 Y CB 0.586 39.053 38.460 0.013 0.000 1.340 76 Y HN -0.065 nan 8.280 nan 0.000 0.604 77 D N 0.965 121.448 120.400 0.138 0.000 2.460 77 D HA 0.126 4.765 4.640 -0.002 0.000 0.232 77 D C -0.170 176.204 176.300 0.123 0.000 1.079 77 D CA -0.269 53.791 54.000 0.100 0.000 0.864 77 D CB 1.241 42.068 40.800 0.045 0.000 1.048 77 D HN 0.418 nan 8.370 nan 0.000 0.523 78 S N 1.898 117.678 115.700 0.133 0.000 2.560 78 S HA -0.056 4.413 4.470 -0.002 0.000 0.276 78 S C 0.356 175.035 174.600 0.132 0.000 1.350 78 S CA 0.087 58.367 58.200 0.134 0.000 1.024 78 S CB 0.793 64.076 63.200 0.138 0.000 0.864 78 S HN 0.455 nan 8.310 nan 0.000 0.536 79 E N 0.716 120.969 120.200 0.088 0.000 2.243 79 E HA 0.570 4.919 4.350 -0.002 0.000 0.260 79 E C -0.129 176.520 176.600 0.081 0.000 0.985 79 E CA -0.589 55.785 56.400 -0.043 0.000 0.858 79 E CB 0.726 30.302 29.700 -0.207 0.000 1.210 79 E HN 0.651 nan 8.360 nan 0.000 0.411 80 F N -1.293 118.537 119.950 -0.201 0.000 3.087 80 F HA 0.466 4.992 4.527 -0.002 0.000 0.371 80 F C 0.170 175.663 175.800 -0.511 0.000 1.144 80 F CA -0.786 57.115 58.000 -0.166 0.000 1.030 80 F CB 0.035 38.996 39.000 -0.063 0.000 1.366 80 F HN 0.104 nan 8.300 nan 0.000 0.522 81 R N 0.654 120.554 120.500 -1.001 0.000 2.694 81 R HA 0.158 4.497 4.340 -0.002 0.000 0.268 81 R C 0.126 175.853 176.300 -0.956 0.000 1.061 81 R CA -0.072 55.475 56.100 -0.921 0.000 1.133 81 R CB 0.476 30.361 30.300 -0.692 0.000 1.020 81 R HN 0.246 nan 8.270 nan 0.000 0.475 82 Y N -0.354 119.835 120.300 -0.184 0.000 2.397 82 Y HA -0.112 4.437 4.550 -0.001 0.000 0.292 82 Y C 2.539 178.425 175.900 -0.023 0.000 1.115 82 Y CA 0.743 58.867 58.100 0.041 0.000 1.208 82 Y CB -0.388 38.149 38.460 0.129 0.000 1.046 82 Y HN 0.611 nan 8.280 nan 0.000 0.552 83 S N 0.401 116.121 115.700 0.034 0.000 2.387 83 S HA -0.266 4.203 4.470 -0.002 0.000 0.230 83 S C 1.618 176.195 174.600 -0.039 0.000 1.035 83 S CA 1.632 59.838 58.200 0.010 0.000 1.014 83 S CB -0.281 62.897 63.200 -0.037 0.000 0.836 83 S HN 0.577 nan 8.310 nan 0.000 0.466 84 E N -1.413 118.671 120.200 -0.195 0.000 2.359 84 E HA 0.136 4.485 4.350 -0.002 0.000 0.187 84 E C 0.076 176.574 176.600 -0.171 0.000 1.081 84 E CA -0.086 56.182 56.400 -0.220 0.000 0.929 84 E CB 0.082 29.581 29.700 -0.336 0.000 1.086 84 E HN 0.536 nan 8.360 nan 0.000 0.462 85 F N -0.555 119.435 119.950 0.066 0.000 2.495 85 F HA 0.127 4.653 4.527 -0.002 0.000 0.272 85 F C 1.616 177.480 175.800 0.107 0.000 0.919 85 F CA 0.065 58.129 58.000 0.106 0.000 1.178 85 F CB -0.280 38.816 39.000 0.160 0.000 1.030 85 F HN 0.047 nan 8.300 nan 0.000 0.777 86 M N -0.124 119.660 119.600 0.307 0.000 2.781 86 M HA 0.185 4.664 4.480 -0.002 0.000 0.208 86 M C 0.764 177.146 176.300 0.138 0.000 1.231 86 M CA 1.061 56.479 55.300 0.195 0.000 1.029 86 M CB -0.022 32.675 32.600 0.163 0.000 1.753 86 M HN 0.221 nan 8.290 nan 0.000 0.448 87 K N 0.355 120.837 120.400 0.136 0.000 2.937 87 K HA 0.116 4.435 4.320 -0.002 0.000 0.194 87 K C 1.307 177.960 176.600 0.089 0.000 1.589 87 K CA -0.110 56.230 56.287 0.089 0.000 1.303 87 K CB 0.570 33.102 32.500 0.053 0.000 1.864 87 K HN 0.108 nan 8.250 nan 0.000 0.608 88 K N 1.356 121.819 120.400 0.105 0.000 2.116 88 K HA 0.054 4.374 4.320 -0.002 0.000 0.203 88 K C 1.113 177.789 176.600 0.127 0.000 1.052 88 K CA 0.426 56.770 56.287 0.094 0.000 0.952 88 K CB -0.353 32.206 32.500 0.098 0.000 0.729 88 K HN 0.043 nan 8.250 nan 0.000 0.446 89 S N 0.444 116.255 115.700 0.186 0.000 2.558 89 S HA -0.021 4.448 4.470 -0.002 0.000 0.287 89 S C 0.235 174.986 174.600 0.253 0.000 1.321 89 S CA -0.308 58.014 58.200 0.204 0.000 1.048 89 S CB 0.107 63.428 63.200 0.202 0.000 0.844 89 S HN 0.304 nan 8.310 nan 0.000 0.512 90 F N 4.585 124.564 119.950 0.049 0.000 2.750 90 F HA 0.476 5.002 4.527 -0.002 0.000 0.297 90 F C -0.284 175.525 175.800 0.014 0.000 1.138 90 F CA -0.530 57.486 58.000 0.027 0.000 1.346 90 F CB 0.159 39.169 39.000 0.017 0.000 0.965 90 F HN 0.422 nan 8.300 nan 0.000 0.514 91 I N 1.228 121.875 120.570 0.129 0.000 2.644 91 I HA 0.224 4.393 4.170 -0.002 0.000 0.291 91 I C -1.000 175.155 176.117 0.063 0.000 1.180 91 I CA -0.777 60.541 61.300 0.029 0.000 1.040 91 I CB 2.373 40.387 38.000 0.024 0.000 1.255 91 I HN -0.088 nan 8.210 nan 0.000 0.422 92 K N 4.323 124.741 120.400 0.030 0.000 2.185 92 K HA 0.533 4.852 4.320 -0.002 0.000 0.240 92 K C -0.588 176.034 176.600 0.037 0.000 0.983 92 K CA -0.938 55.374 56.287 0.041 0.000 0.873 92 K CB 1.577 34.090 32.500 0.022 0.000 1.118 92 K HN 0.479 nan 8.250 nan 0.000 0.441 93 E N 1.186 121.409 120.200 0.038 0.000 2.409 93 E HA 0.083 4.432 4.350 -0.002 0.000 0.257 93 E C -0.403 176.201 176.600 0.007 0.000 1.150 93 E CA -0.087 56.330 56.400 0.029 0.000 0.942 93 E CB 0.418 30.135 29.700 0.029 0.000 0.979 93 E HN 0.231 nan 8.360 nan 0.000 0.447 94 L N 1.418 122.642 121.223 0.002 0.000 2.322 94 L HA 0.310 4.649 4.340 -0.002 0.000 0.279 94 L C 0.356 177.223 176.870 -0.006 0.000 1.036 94 L CA -0.960 53.870 54.840 -0.016 0.000 0.807 94 L CB 0.936 42.990 42.059 -0.009 0.000 1.226 94 L HN 0.560 nan 8.230 nan 0.000 0.433 95 D N 1.722 122.111 120.400 -0.019 0.000 2.274 95 D HA 0.044 4.683 4.640 -0.002 0.000 0.256 95 D C 0.723 177.036 176.300 0.021 0.000 1.274 95 D CA -0.115 53.884 54.000 -0.001 0.000 0.998 95 D CB 0.618 41.411 40.800 -0.012 0.000 1.139 95 D HN 0.335 nan 8.370 nan 0.000 0.540 96 I N 1.031 121.620 120.570 0.032 0.000 3.780 96 I HA 0.089 4.258 4.170 -0.002 0.000 0.312 96 I C 0.872 177.034 176.117 0.075 0.000 1.377 96 I CA 0.298 61.629 61.300 0.052 0.000 1.224 96 I CB -2.738 35.288 38.000 0.043 0.000 1.110 96 I HN 0.651 nan 8.210 nan 0.000 0.418 97 E N 0.595 120.845 120.200 0.084 0.000 3.900 97 E HA -0.398 3.951 4.350 -0.002 0.000 0.233 97 E C 0.174 176.877 176.600 0.173 0.000 1.517 97 E CA 1.234 57.732 56.400 0.162 0.000 2.421 97 E CB -1.205 28.675 29.700 0.300 0.000 2.116 97 E HN 0.159 nan 8.360 nan 0.000 0.445 98 S N -1.413 114.450 115.700 0.273 0.000 2.699 98 S HA 0.220 4.689 4.470 -0.002 0.000 0.277 98 S C -0.425 174.231 174.600 0.093 0.000 1.062 98 S CA 0.985 59.292 58.200 0.178 0.000 1.116 98 S CB 0.692 64.020 63.200 0.214 0.000 0.977 98 S HN 0.754 nan 8.310 nan 0.000 0.498 99 T N -0.597 113.988 114.554 0.051 0.000 2.658 99 T HA 0.329 4.678 4.350 -0.002 0.000 0.306 99 T C 0.403 174.903 174.700 -0.333 0.000 1.544 99 T CA -0.159 61.846 62.100 -0.160 0.000 0.991 99 T CB 0.784 69.512 68.868 -0.234 0.000 1.774 99 T HN -0.124 nan 8.240 nan 0.000 0.479 100 S N 1.347 116.853 115.700 -0.322 0.000 2.336 100 S HA 0.034 4.504 4.470 -0.002 0.000 0.216 100 S C 1.109 175.395 174.600 -0.523 0.000 1.032 100 S CA 0.799 58.839 58.200 -0.266 0.000 0.973 100 S CB -0.423 62.706 63.200 -0.118 0.000 0.888 100 S HN 0.782 nan 8.310 nan 0.000 0.455 101 N N 0.345 118.705 118.700 -0.567 0.000 2.405 101 N HA 0.322 5.061 4.740 -0.002 0.000 0.269 101 N C -1.336 173.578 175.510 -0.993 0.000 1.249 101 N CA -0.091 52.657 53.050 -0.503 0.000 0.974 101 N CB 0.278 38.633 38.487 -0.221 0.000 1.204 101 N HN 0.157 nan 8.380 nan 0.000 0.565 102 F N -0.621 119.340 119.950 0.019 0.000 3.152 102 F HA 0.288 4.814 4.527 -0.002 0.000 0.367 102 F C 0.945 176.752 175.800 0.012 0.000 1.272 102 F CA -0.717 57.292 58.000 0.015 0.000 1.172 102 F CB 0.805 39.815 39.000 0.016 0.000 1.552 102 F HN 0.406 nan 8.300 nan 0.000 0.616 103 L N 3.272 124.581 121.223 0.143 0.000 2.127 103 L HA 0.001 4.340 4.340 -0.002 0.000 0.211 103 L C -0.912 176.011 176.870 0.088 0.000 1.089 103 L CA 0.838 55.732 54.840 0.089 0.000 0.757 103 L CB -0.506 41.586 42.059 0.054 0.000 0.899 103 L HN 0.308 nan 8.230 nan 0.000 0.434 104 P HA 0.015 nan 4.420 nan 0.000 0.275 104 P C 0.765 178.093 177.300 0.046 0.000 1.266 104 P CA 0.076 63.213 63.100 0.061 0.000 0.793 104 P CB 1.161 32.891 31.700 0.050 0.000 1.074 105 S N 1.211 116.922 115.700 0.019 0.000 2.433 105 S HA -0.224 4.245 4.470 -0.002 0.000 0.270 105 S C 1.230 175.830 174.600 -0.000 0.000 1.068 105 S CA 2.060 60.263 58.200 0.005 0.000 1.375 105 S CB -1.241 61.952 63.200 -0.012 0.000 1.255 105 S HN 0.632 nan 8.310 nan 0.000 0.442 106 M N 0.942 120.526 119.600 -0.027 0.000 2.356 106 M HA 0.262 4.741 4.480 -0.002 0.000 0.348 106 M C -0.423 175.857 176.300 -0.034 0.000 1.595 106 M CA 0.617 55.888 55.300 -0.049 0.000 1.095 106 M CB 0.150 32.697 32.600 -0.089 0.000 1.963 106 M HN 0.283 nan 8.290 nan 0.000 0.459 107 E N 2.493 122.703 120.200 0.016 0.000 2.869 107 E HA 0.091 4.440 4.350 -0.002 0.000 0.207 107 E C 1.062 177.729 176.600 0.111 0.000 0.986 107 E CA 0.182 56.649 56.400 0.111 0.000 1.131 107 E CB 0.402 30.184 29.700 0.137 0.000 1.098 107 E HN 1.131 nan 8.360 nan 0.000 0.459 108 S N 1.666 117.383 115.700 0.028 0.000 2.733 108 S HA -0.438 4.031 4.470 -0.002 0.000 0.417 108 S C 1.962 176.633 174.600 0.119 0.000 1.280 108 S CA 2.271 60.505 58.200 0.056 0.000 1.932 108 S CB -1.560 61.669 63.200 0.047 0.000 1.640 108 S HN 0.663 nan 8.310 nan 0.000 0.483 109 I N 0.035 120.696 120.570 0.150 0.000 2.479 109 I HA -0.095 4.074 4.170 -0.002 0.000 0.258 109 I C 1.973 178.080 176.117 -0.016 0.000 1.165 109 I CA 2.003 63.363 61.300 0.100 0.000 1.422 109 I CB -0.397 37.712 38.000 0.182 0.000 1.087 109 I HN 0.436 nan 8.210 nan 0.000 0.441 110 V N -0.168 119.781 119.914 0.059 0.000 2.854 110 V HA 0.057 4.176 4.120 -0.002 0.000 0.236 110 V C 1.374 177.466 176.094 -0.004 0.000 1.157 110 V CA 0.465 62.792 62.300 0.045 0.000 1.187 110 V CB 0.225 32.108 31.823 0.099 0.000 0.949 110 V HN 0.477 nan 8.190 nan 0.000 0.488 111 C N 1.491 120.787 119.300 -0.006 0.000 3.305 111 C HA 0.483 4.942 4.460 -0.002 0.000 0.566 111 C C 1.653 176.580 174.990 -0.104 0.000 1.178 111 C CA 0.296 59.283 59.018 -0.053 0.000 1.317 111 C CB -2.038 25.675 27.740 -0.046 0.000 1.634 111 C HN 0.575 nan 8.230 nan 0.000 0.643 112 S N -0.244 115.350 115.700 -0.177 0.000 3.113 112 S HA 0.133 4.602 4.470 -0.002 0.000 0.265 112 S C 1.355 175.636 174.600 -0.532 0.000 1.079 112 S CA -0.086 57.903 58.200 -0.352 0.000 0.892 112 S CB -0.062 62.891 63.200 -0.412 0.000 0.880 112 S HN 0.536 nan 8.310 nan 0.000 0.444 113 L N 1.924 122.856 121.223 -0.486 0.000 2.156 113 L HA 0.005 4.344 4.340 -0.002 0.000 0.208 113 L C 2.348 179.105 176.870 -0.188 0.000 1.095 113 L CA 1.127 55.746 54.840 -0.369 0.000 0.770 113 L CB -0.873 41.084 42.059 -0.169 0.000 0.914 113 L HN 0.273 nan 8.230 nan 0.000 0.439 114 T N -0.629 113.836 114.554 -0.148 0.000 2.685 114 T HA -0.297 4.052 4.350 -0.002 0.000 0.268 114 T C 1.800 176.441 174.700 -0.097 0.000 1.034 114 T CA 1.946 63.989 62.100 -0.094 0.000 1.149 114 T CB -0.108 68.711 68.868 -0.082 0.000 0.860 114 T HN 0.385 nan 8.240 nan 0.000 0.449 115 E N 0.265 120.387 120.200 -0.130 0.000 2.122 115 E HA -0.039 4.310 4.350 -0.002 0.000 0.190 115 E C 2.147 178.722 176.600 -0.042 0.000 0.977 115 E CA 0.538 56.873 56.400 -0.109 0.000 0.820 115 E CB -0.125 29.465 29.700 -0.183 0.000 0.770 115 E HN 0.592 nan 8.360 nan 0.000 0.462 116 I N -0.295 120.236 120.570 -0.065 0.000 2.361 116 I HA -0.209 3.960 4.170 -0.002 0.000 0.251 116 I C 1.760 177.894 176.117 0.028 0.000 1.133 116 I CA 1.418 62.712 61.300 -0.011 0.000 1.413 116 I CB -0.311 37.656 38.000 -0.056 0.000 1.073 116 I HN 0.096 nan 8.210 nan 0.000 0.424 117 L N 0.223 121.453 121.223 0.011 0.000 2.131 117 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 117 L C 2.614 179.549 176.870 0.109 0.000 1.092 117 L CA 1.201 56.075 54.840 0.056 0.000 0.759 117 L CB -0.762 41.315 42.059 0.029 0.000 0.903 117 L HN 0.234 nan 8.230 nan 0.000 0.435 118 K N 0.228 120.664 120.400 0.060 0.000 1.991 118 K HA -0.089 4.230 4.320 -0.002 0.000 0.207 118 K C 1.709 178.422 176.600 0.188 0.000 1.045 118 K CA 1.354 57.693 56.287 0.086 0.000 0.937 118 K CB -0.797 31.713 32.500 0.017 0.000 0.720 118 K HN 0.439 nan 8.250 nan 0.000 0.438 119 N N 1.111 119.901 118.700 0.150 0.000 2.023 119 N HA -0.255 4.484 4.740 -0.002 0.000 0.200 119 N C 1.899 177.486 175.510 0.128 0.000 1.048 119 N CA 1.617 54.755 53.050 0.147 0.000 0.872 119 N CB -0.384 38.183 38.487 0.134 0.000 1.070 119 N HN 0.074 nan 8.380 nan 0.000 0.441 120 I N 0.792 121.429 120.570 0.112 0.000 2.208 120 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 120 I C 1.886 178.060 176.117 0.095 0.000 1.097 120 I CA 1.107 62.456 61.300 0.081 0.000 1.363 120 I CB -0.645 37.395 38.000 0.067 0.000 1.051 120 I HN 0.143 nan 8.210 nan 0.000 0.413 121 F N 1.586 121.542 119.950 0.009 0.000 2.032 121 F HA -0.234 4.292 4.527 -0.002 0.000 0.297 121 F C 2.384 178.186 175.800 0.004 0.000 1.125 121 F CA 2.539 60.542 58.000 0.005 0.000 1.202 121 F CB -1.257 37.748 39.000 0.008 0.000 0.958 121 F HN 0.169 nan 8.300 nan 0.000 0.491 122 G N 0.506 109.452 108.800 0.245 0.000 2.553 122 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.218 122 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.218 122 G C 1.687 176.584 174.900 -0.005 0.000 1.195 122 G CA 1.160 46.331 45.100 0.119 0.000 0.779 122 G HN 0.519 nan 8.290 nan 0.000 0.577 123 M N 0.242 119.847 119.600 0.008 0.000 2.800 123 M HA -0.235 4.244 4.480 -0.002 0.000 0.271 123 M C 2.836 179.096 176.300 -0.066 0.000 1.059 123 M CA 2.605 57.891 55.300 -0.023 0.000 1.071 123 M CB -0.344 32.251 32.600 -0.009 0.000 1.227 123 M HN 0.264 nan 8.290 nan 0.000 0.505 124 R N 0.019 120.467 120.500 -0.087 0.000 2.270 124 R HA -0.321 4.018 4.340 -0.002 0.000 0.260 124 R C 2.293 178.509 176.300 -0.140 0.000 1.127 124 R CA 2.589 58.616 56.100 -0.122 0.000 0.969 124 R CB -1.087 29.111 30.300 -0.170 0.000 0.918 124 R HN 0.536 nan 8.270 nan 0.000 0.455 125 K N 0.592 120.889 120.400 -0.173 0.000 2.009 125 K HA -0.186 4.133 4.320 -0.002 0.000 0.210 125 K C 2.061 178.608 176.600 -0.088 0.000 1.049 125 K CA 1.561 57.760 56.287 -0.147 0.000 0.929 125 K CB -0.214 32.199 32.500 -0.146 0.000 0.714 125 K HN 0.088 nan 8.250 nan 0.000 0.440 126 L N 1.746 122.930 121.223 -0.065 0.000 2.191 126 L HA -0.113 4.226 4.340 -0.002 0.000 0.212 126 L C 1.796 178.646 176.870 -0.033 0.000 1.103 126 L CA 1.502 56.318 54.840 -0.040 0.000 0.769 126 L CB -0.303 41.737 42.059 -0.032 0.000 0.908 126 L HN 0.258 nan 8.230 nan 0.000 0.438 127 I N -1.023 119.520 120.570 -0.045 0.000 2.584 127 I HA -0.090 4.079 4.170 -0.002 0.000 0.255 127 I C 1.304 177.397 176.117 -0.040 0.000 1.145 127 I CA 0.840 62.123 61.300 -0.029 0.000 1.462 127 I CB -0.325 37.652 38.000 -0.038 0.000 1.102 127 I HN 0.156 nan 8.210 nan 0.000 0.433 128 D N 0.658 121.011 120.400 -0.079 0.000 2.346 128 D HA -0.062 4.577 4.640 -0.002 0.000 0.248 128 D C 1.306 177.566 176.300 -0.068 0.000 1.173 128 D CA 1.042 54.975 54.000 -0.111 0.000 0.878 128 D CB 0.134 40.853 40.800 -0.135 0.000 0.919 128 D HN 0.460 nan 8.370 nan 0.000 0.513 129 T N -5.050 109.488 114.554 -0.027 0.000 3.550 129 T HA 0.220 4.569 4.350 -0.002 0.000 0.261 129 T C 1.930 176.647 174.700 0.029 0.000 0.990 129 T CA 0.359 62.458 62.100 -0.003 0.000 1.142 129 T CB -0.754 68.106 68.868 -0.013 0.000 1.173 129 T HN -0.083 nan 8.240 nan 0.000 0.405 130 A N 1.730 124.565 122.820 0.025 0.000 2.234 130 A HA 0.444 4.763 4.320 -0.002 0.000 0.216 130 A C 1.883 179.507 177.584 0.067 0.000 1.167 130 A CA 1.239 53.297 52.037 0.036 0.000 0.698 130 A CB -1.706 17.307 19.000 0.021 0.000 0.779 130 A HN 2.015 nan 8.150 nan 0.000 0.475 131 G N -0.686 108.189 108.800 0.126 0.000 2.326 131 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.286 131 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.286 131 G C -0.259 174.749 174.900 0.180 0.000 1.096 131 G CA 0.323 45.551 45.100 0.214 0.000 1.003 131 G HN 0.516 nan 8.290 nan 0.000 0.503 132 D N -0.258 120.279 120.400 0.229 0.000 2.607 132 D HA 0.323 4.962 4.640 -0.002 0.000 0.318 132 D C 1.241 177.684 176.300 0.239 0.000 1.212 132 D CA -0.801 53.294 54.000 0.158 0.000 0.861 132 D CB 0.024 40.865 40.800 0.069 0.000 1.064 132 D HN 0.198 nan 8.370 nan 0.000 0.500 133 Y N 0.405 120.696 120.300 -0.016 0.000 2.315 133 Y HA -0.037 4.512 4.550 -0.002 0.000 0.288 133 Y C 2.436 178.327 175.900 -0.015 0.000 1.154 133 Y CA 1.218 59.308 58.100 -0.017 0.000 1.229 133 Y CB -0.772 37.680 38.460 -0.014 0.000 0.980 133 Y HN 0.345 nan 8.280 nan 0.000 0.540 134 G N -1.327 107.566 108.800 0.156 0.000 2.422 134 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.218 134 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.218 134 G C 1.783 176.713 174.900 0.050 0.000 1.140 134 G CA 1.393 46.540 45.100 0.078 0.000 0.775 134 G HN 0.349 nan 8.290 nan 0.000 0.545 135 T N 1.590 116.172 114.554 0.047 0.000 2.732 135 T HA 0.074 4.423 4.350 -0.002 0.000 0.261 135 T C 2.857 177.562 174.700 0.009 0.000 1.040 135 T CA 1.431 63.543 62.100 0.019 0.000 1.145 135 T CB -0.411 68.462 68.868 0.009 0.000 0.866 135 T HN 0.324 nan 8.240 nan 0.000 0.427 136 A N 1.956 124.779 122.820 0.005 0.000 1.972 136 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 136 A C 2.102 179.676 177.584 -0.016 0.000 1.169 136 A CA 2.034 54.057 52.037 -0.023 0.000 0.635 136 A CB -0.942 18.020 19.000 -0.063 0.000 0.810 136 A HN 0.533 nan 8.150 nan 0.000 0.446 137 N N 0.335 119.038 118.700 0.005 0.000 2.205 137 N HA -0.165 4.574 4.740 -0.002 0.000 0.186 137 N C 1.304 176.818 175.510 0.006 0.000 1.015 137 N CA 2.178 55.233 53.050 0.009 0.000 0.862 137 N CB -0.378 38.128 38.487 0.031 0.000 0.986 137 N HN 0.626 nan 8.380 nan 0.000 0.429 138 I N -3.803 116.772 120.570 0.009 0.000 3.339 138 I HA 0.195 4.364 4.170 -0.002 0.000 0.285 138 I C 1.985 178.107 176.117 0.008 0.000 1.201 138 I CA 0.291 61.597 61.300 0.009 0.000 1.434 138 I CB -0.353 37.653 38.000 0.010 0.000 1.152 138 I HN -0.086 nan 8.210 nan 0.000 0.443 139 M N 1.683 121.285 119.600 0.004 0.000 2.065 139 M HA -0.201 4.278 4.480 -0.002 0.000 0.259 139 M C 1.839 178.142 176.300 0.006 0.000 1.071 139 M CA 2.109 57.411 55.300 0.004 0.000 1.109 139 M CB -1.226 31.370 32.600 -0.006 0.000 1.313 139 M HN 0.476 nan 8.290 nan 0.000 0.408 140 D N 0.022 120.417 120.400 -0.007 0.000 2.392 140 D HA -0.157 4.482 4.640 -0.002 0.000 0.228 140 D C 1.377 177.680 176.300 0.004 0.000 1.003 140 D CA 0.688 54.683 54.000 -0.007 0.000 0.917 140 D CB -0.115 40.666 40.800 -0.031 0.000 0.890 140 D HN 0.210 nan 8.370 nan 0.000 0.532 141 D N -0.558 119.847 120.400 0.009 0.000 2.249 141 D HA -0.064 4.575 4.640 -0.002 0.000 0.205 141 D C 1.762 178.078 176.300 0.026 0.000 0.962 141 D CA 0.414 54.422 54.000 0.014 0.000 0.860 141 D CB 0.160 40.968 40.800 0.012 0.000 0.955 141 D HN 0.183 nan 8.370 nan 0.000 0.505 142 I N 0.493 121.083 120.570 0.033 0.000 2.500 142 I HA -0.070 4.099 4.170 -0.002 0.000 0.252 142 I C 2.349 178.502 176.117 0.060 0.000 1.142 142 I CA 0.528 61.859 61.300 0.052 0.000 1.451 142 I CB -0.991 37.041 38.000 0.052 0.000 1.093 142 I HN 0.120 nan 8.210 nan 0.000 0.430 143 M N 0.242 119.872 119.600 0.049 0.000 2.132 143 M HA -0.150 4.329 4.480 -0.002 0.000 0.263 143 M C 2.434 178.763 176.300 0.048 0.000 1.065 143 M CA 1.423 56.757 55.300 0.057 0.000 1.122 143 M CB -0.500 32.136 32.600 0.061 0.000 1.365 143 M HN 0.122 nan 8.290 nan 0.000 0.411 144 S N 0.460 116.180 115.700 0.033 0.000 2.356 144 S HA -0.177 4.292 4.470 -0.002 0.000 0.223 144 S C 1.492 176.098 174.600 0.011 0.000 1.032 144 S CA 1.370 59.581 58.200 0.017 0.000 1.005 144 S CB -0.481 62.724 63.200 0.009 0.000 0.867 144 S HN 0.475 nan 8.310 nan 0.000 0.449 145 D N 1.752 122.169 120.400 0.028 0.000 2.327 145 D HA -0.159 4.480 4.640 -0.002 0.000 0.205 145 D C 1.908 178.215 176.300 0.012 0.000 1.036 145 D CA 1.511 55.534 54.000 0.039 0.000 0.897 145 D CB -0.417 40.449 40.800 0.110 0.000 1.117 145 D HN 0.291 nan 8.370 nan 0.000 0.471 146 L N 0.345 121.643 121.223 0.125 0.000 2.187 146 L HA -0.154 4.185 4.340 -0.002 0.000 0.213 146 L C 2.536 179.475 176.870 0.116 0.000 1.100 146 L CA 1.017 55.966 54.840 0.182 0.000 0.765 146 L CB -0.618 41.527 42.059 0.143 0.000 0.904 146 L HN 0.152 nan 8.230 nan 0.000 0.437 147 E N 0.713 120.956 120.200 0.072 0.000 2.085 147 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 147 E C 2.192 178.877 176.600 0.141 0.000 0.994 147 E CA 1.215 57.668 56.400 0.089 0.000 0.801 147 E CB -0.005 29.732 29.700 0.062 0.000 0.743 147 E HN 0.470 nan 8.360 nan 0.000 0.453 148 K N -0.046 120.408 120.400 0.089 0.000 2.147 148 K HA -0.114 4.205 4.320 -0.002 0.000 0.205 148 K C 1.875 178.630 176.600 0.259 0.000 1.049 148 K CA 0.889 57.327 56.287 0.253 0.000 0.936 148 K CB -0.079 32.496 32.500 0.125 0.000 0.722 148 K HN 0.248 nan 8.250 nan 0.000 0.446 149 H N 0.528 119.733 119.070 0.225 0.000 2.546 149 H HA -0.021 4.534 4.556 -0.001 0.000 0.277 149 H C 1.900 177.371 175.328 0.239 0.000 1.004 149 H CA 0.576 56.747 56.048 0.205 0.000 1.231 149 H CB -0.006 29.853 29.762 0.161 0.000 1.382 149 H HN 0.219 nan 8.280 nan 0.000 0.580 150 L N -0.562 120.834 121.223 0.288 0.000 2.062 150 L HA -0.048 4.291 4.340 -0.002 0.000 0.202 150 L C 2.615 179.623 176.870 0.231 0.000 1.079 150 L CA 1.027 55.992 54.840 0.209 0.000 0.755 150 L CB -0.405 41.745 42.059 0.152 0.000 0.913 150 L HN 0.218 nan 8.230 nan 0.000 0.445 151 W N 1.586 122.940 121.300 0.089 0.000 2.290 151 W HA -0.338 4.321 4.660 -0.001 0.000 0.328 151 W C 2.271 178.831 176.519 0.068 0.000 1.272 151 W CA 2.625 60.006 57.345 0.059 0.000 1.262 151 W CB -0.712 28.764 29.460 0.028 0.000 1.151 151 W HN 0.173 nan 8.180 nan 0.000 0.473 152 M N -0.254 118.906 119.600 -0.734 0.000 2.088 152 M HA -0.306 4.173 4.480 -0.002 0.000 0.256 152 M C 2.026 177.985 176.300 -0.569 0.000 1.071 152 M CA 2.479 57.149 55.300 -1.049 0.000 1.097 152 M CB -1.376 30.821 32.600 -0.672 0.000 1.315 152 M HN 0.144 nan 8.290 nan 0.000 0.406 153 H N 0.161 119.099 119.070 -0.220 0.000 2.293 153 H HA -0.042 4.513 4.556 -0.002 0.000 0.300 153 H C 1.512 176.788 175.328 -0.087 0.000 1.082 153 H CA 1.377 57.357 56.048 -0.114 0.000 1.308 153 H CB -0.217 29.531 29.762 -0.023 0.000 1.375 153 H HN 0.263 nan 8.280 nan 0.000 0.495 154 K N 0.386 120.824 120.400 0.063 0.000 2.664 154 K HA 0.062 4.382 4.320 -0.002 0.000 0.193 154 K C 1.081 177.684 176.600 0.006 0.000 1.028 154 K CA 0.476 56.793 56.287 0.050 0.000 1.005 154 K CB 0.283 32.833 32.500 0.082 0.000 0.815 154 K HN 0.299 nan 8.250 nan 0.000 0.496 155 A N 0.005 122.773 122.820 -0.088 0.000 2.382 155 A HA 0.176 4.495 4.320 -0.002 0.000 0.228 155 A C 1.577 179.099 177.584 -0.104 0.000 1.217 155 A CA -0.133 51.846 52.037 -0.098 0.000 0.923 155 A CB 0.193 19.054 19.000 -0.233 0.000 0.979 155 A HN 0.179 nan 8.150 nan 0.000 0.515 156 L N -0.462 120.691 121.223 -0.116 0.000 2.418 156 L HA 0.084 4.423 4.340 -0.002 0.000 0.218 156 L C 1.783 178.627 176.870 -0.044 0.000 1.125 156 L CA 0.556 55.336 54.840 -0.100 0.000 0.835 156 L CB -0.068 41.919 42.059 -0.120 0.000 0.953 156 L HN 0.399 nan 8.230 nan 0.000 0.454 157 L N -2.128 119.084 121.223 -0.019 0.000 3.260 157 L HA 0.384 4.723 4.340 -0.002 0.000 0.171 157 L C -0.047 176.828 176.870 0.009 0.000 1.315 157 L CA -0.139 54.704 54.840 0.004 0.000 0.886 157 L CB 0.223 42.297 42.059 0.025 0.000 1.431 157 L HN -0.148 nan 8.230 nan 0.000 0.583 158 E N -0.473 119.740 120.200 0.021 0.000 2.388 158 E HA 0.173 4.522 4.350 -0.002 0.000 0.281 158 E C -0.816 175.810 176.600 0.043 0.000 1.046 158 E CA -0.457 55.960 56.400 0.029 0.000 0.825 158 E CB 1.129 30.845 29.700 0.025 0.000 1.243 158 E HN 0.297 nan 8.360 nan 0.000 0.438 159 N N 1.369 120.101 118.700 0.053 0.000 1.992 159 N HA -0.090 4.649 4.740 -0.002 0.000 0.177 159 N C 0.692 176.235 175.510 0.054 0.000 1.128 159 N CA 0.993 54.084 53.050 0.069 0.000 0.961 159 N CB -0.584 37.944 38.487 0.068 0.000 0.990 159 N HN 0.736 nan 8.380 nan 0.000 0.458 160 C N -2.882 116.444 119.300 0.043 0.000 0.168 160 C HA -0.161 4.298 4.460 -0.002 0.000 0.017 160 C C 0.126 175.133 174.990 0.028 0.000 0.171 160 C CA 0.334 59.370 59.018 0.030 0.000 0.499 160 C CB -2.342 25.414 27.740 0.026 0.000 3.212 160 C HN 1.321 nan 8.230 nan 0.000 1.118 161 D N 0.000 120.412 120.400 0.020 0.000 6.856 161 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 161 D CA 0.000 54.007 54.000 0.012 0.000 0.868 161 D CB 0.000 40.807 40.800 0.011 0.000 0.688 161 D HN 0.000 nan 8.370 nan 0.000 0.683