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 2re9_1_A DATA FIRST_RESID 17 DATA SEQUENCE LRADGDKPRA HLTVVRQTPT QHFKNQFPAL HWEHELGLAF TKNRMNYTNK DATA SEQUENCE FLLIPESGDY FIYSQVTFRG MTSEcSEIRQ AGRPNKPDSI TVVITKVTDS DATA SEQUENCE YPEPTQLLMG TKSVcEVGSN WFQPIYLGAM FSLQEGDKLM VNVSDISLVD DATA SEQUENCE YTKEDKTFFG AFLL 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.855 176.870 -0.026 0.000 1.165 17 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 17 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 18 R N -0.534 119.952 120.500 -0.024 0.000 2.668 18 R HA 0.762 5.105 4.340 0.005 0.000 0.272 18 R C 0.675 176.966 176.300 -0.015 0.000 1.019 18 R CA 0.178 56.266 56.100 -0.020 0.000 0.894 18 R CB 1.755 32.040 30.300 -0.025 0.000 1.228 18 R HN -0.028 nan 8.270 nan 0.000 0.460 19 A N 1.175 123.989 122.820 -0.011 0.000 1.929 19 A HA -0.126 4.197 4.320 0.005 0.000 0.216 19 A C 0.561 178.143 177.584 -0.003 0.000 1.176 19 A CA 1.624 53.658 52.037 -0.006 0.000 0.628 19 A CB -0.283 18.714 19.000 -0.004 0.000 0.816 19 A HN 0.678 nan 8.150 nan 0.000 0.444 20 D N -0.597 119.800 120.400 -0.005 0.000 3.057 20 D HA 0.367 5.010 4.640 0.005 0.000 0.246 20 D C 0.686 176.984 176.300 -0.003 0.000 1.238 20 D CA 0.340 54.340 54.000 -0.001 0.000 0.949 20 D CB -0.193 40.606 40.800 -0.002 0.000 1.086 20 D HN 0.175 nan 8.370 nan 0.000 0.487 21 G N 0.427 109.226 108.800 -0.002 0.000 2.945 21 G HA2 -0.034 3.929 3.960 0.005 0.000 0.225 21 G HA3 -0.034 3.929 3.960 0.005 0.000 0.225 21 G C 0.508 175.414 174.900 0.010 0.000 1.046 21 G CA -0.468 44.630 45.100 -0.004 0.000 0.842 21 G HN 0.324 nan 8.290 nan 0.000 0.543 22 D N 0.887 121.297 120.400 0.016 0.000 2.395 22 D HA 0.105 4.748 4.640 0.005 0.000 0.250 22 D C 0.538 176.866 176.300 0.046 0.000 1.203 22 D CA 0.009 54.027 54.000 0.029 0.000 0.872 22 D CB -0.014 40.802 40.800 0.026 0.000 0.941 22 D HN 0.124 nan 8.370 nan 0.000 0.504 23 K N 0.944 121.374 120.400 0.050 0.000 2.205 23 K HA 0.293 4.616 4.320 0.005 0.000 0.279 23 K C -2.517 174.153 176.600 0.115 0.000 1.027 23 K CA -2.046 54.279 56.287 0.064 0.000 0.932 23 K CB 0.744 33.273 32.500 0.048 0.000 1.032 23 K HN 0.000 nan 8.250 nan 0.000 0.466 24 P HA 0.027 nan 4.420 nan 0.000 0.263 24 P C -1.000 176.462 177.300 0.270 0.000 1.195 24 P CA 0.369 63.597 63.100 0.213 0.000 0.762 24 P CB 0.562 32.432 31.700 0.283 0.000 0.799 25 R N 2.115 122.780 120.500 0.275 0.000 2.707 25 R HA 0.884 5.227 4.340 0.005 0.000 0.272 25 R C -1.462 174.954 176.300 0.193 0.000 1.011 25 R CA -0.920 55.373 56.100 0.321 0.000 0.893 25 R CB 2.430 32.978 30.300 0.413 0.000 1.233 25 R HN 0.440 nan 8.270 nan 0.000 0.464 26 A N 1.002 123.792 122.820 -0.050 0.000 2.577 26 A HA 0.508 4.831 4.320 0.005 0.000 0.297 26 A C -2.079 175.136 177.584 -0.615 0.000 1.060 26 A CA -0.567 51.182 52.037 -0.481 0.000 0.697 26 A CB 1.552 20.370 19.000 -0.304 0.000 1.281 26 A HN 0.813 nan 8.150 nan 0.000 0.402 27 H N 1.668 120.111 119.070 -1.044 0.000 2.823 27 H HA 0.688 5.247 4.556 0.005 0.000 0.332 27 H C -1.732 173.308 175.328 -0.479 0.000 0.980 27 H CA -0.490 55.197 56.048 -0.601 0.000 1.286 27 H CB 0.801 30.321 29.762 -0.403 0.000 1.541 27 H HN 0.488 nan 8.280 nan 0.000 0.521 28 L N 4.177 124.889 121.223 -0.853 0.000 2.325 28 L HA 0.532 4.875 4.340 0.005 0.000 0.278 28 L C 0.333 176.946 176.870 -0.428 0.000 1.023 28 L CA -0.560 53.903 54.840 -0.628 0.000 0.811 28 L CB 1.705 43.243 42.059 -0.867 0.000 1.249 28 L HN 0.891 nan 8.230 nan 0.000 0.431 29 T N -0.920 113.635 114.554 0.002 0.000 2.908 29 T HA 0.659 5.012 4.350 0.005 0.000 0.290 29 T C -0.089 174.896 174.700 0.475 0.000 1.034 29 T CA -0.762 61.492 62.100 0.258 0.000 1.010 29 T CB 1.770 70.750 68.868 0.186 0.000 1.068 29 T HN 0.312 nan 8.240 nan 0.000 0.481 30 V N 2.136 122.300 119.914 0.416 0.000 3.096 30 V HA 0.582 4.705 4.120 0.005 0.000 0.306 30 V C 0.137 176.257 176.094 0.044 0.000 1.088 30 V CA 0.479 62.842 62.300 0.105 0.000 1.129 30 V CB 0.886 32.713 31.823 0.006 0.000 1.014 30 V HN 1.124 nan 8.190 nan 0.000 0.486 31 V N 3.779 123.634 119.914 -0.098 0.000 3.159 31 V HA 0.614 4.737 4.120 0.005 0.000 0.308 31 V C -0.179 175.833 176.094 -0.138 0.000 1.190 31 V CA -1.339 60.937 62.300 -0.041 0.000 1.037 31 V CB 1.649 33.465 31.823 -0.012 0.000 1.060 31 V HN 0.946 nan 8.190 nan 0.000 0.437 32 R N 1.744 122.166 120.500 -0.131 0.000 2.538 32 R HA 0.145 4.488 4.340 0.005 0.000 0.282 32 R C -0.319 175.770 176.300 -0.352 0.000 1.009 32 R CA -0.108 55.712 56.100 -0.467 0.000 1.063 32 R CB 0.405 30.441 30.300 -0.440 0.000 0.945 32 R HN 0.801 nan 8.270 nan 0.000 0.414 33 Q N 2.339 121.891 119.800 -0.413 0.000 2.286 33 Q HA 0.094 4.437 4.340 0.005 0.000 0.257 33 Q C -0.410 175.576 176.000 -0.024 0.000 0.941 33 Q CA 0.226 55.860 55.803 -0.282 0.000 0.912 33 Q CB 1.643 30.195 28.738 -0.310 0.000 1.192 33 Q HN 0.532 nan 8.270 nan 0.000 0.410 34 T N 5.104 119.844 114.554 0.310 0.000 2.794 34 T HA 0.279 4.632 4.350 0.005 0.000 0.296 34 T C -2.097 172.614 174.700 0.018 0.000 0.949 34 T CA -1.036 61.108 62.100 0.074 0.000 1.101 34 T CB 0.400 69.254 68.868 -0.023 0.000 0.905 34 T HN 0.266 nan 8.240 nan 0.000 0.516 35 P HA 0.163 nan 4.420 nan 0.000 0.265 35 P C -0.318 176.955 177.300 -0.045 0.000 1.193 35 P CA -0.037 63.035 63.100 -0.047 0.000 0.765 35 P CB 0.442 32.109 31.700 -0.056 0.000 0.823 36 T N 1.579 116.105 114.554 -0.047 0.000 2.885 36 T HA 0.238 4.591 4.350 0.005 0.000 0.285 36 T C -0.615 174.037 174.700 -0.079 0.000 1.019 36 T CA -0.730 61.347 62.100 -0.039 0.000 1.010 36 T CB 0.792 69.654 68.868 -0.010 0.000 1.022 36 T HN 0.398 nan 8.240 nan 0.000 0.466 37 Q N 2.306 122.030 119.800 -0.126 0.000 2.364 37 Q HA 0.065 4.408 4.340 0.005 0.000 0.267 37 Q C -0.434 175.337 176.000 -0.381 0.000 0.999 37 Q CA -0.011 55.590 55.803 -0.338 0.000 0.886 37 Q CB 0.305 28.666 28.738 -0.628 0.000 1.243 37 Q HN 0.783 nan 8.270 nan 0.000 0.415 38 H N 4.378 123.189 119.070 -0.431 0.000 2.911 38 H HA 0.108 4.666 4.556 0.004 0.000 0.273 38 H C -0.392 174.722 175.328 -0.357 0.000 1.157 38 H CA -0.408 55.473 56.048 -0.278 0.000 1.402 38 H CB 0.264 29.931 29.762 -0.159 0.000 1.463 38 H HN 0.731 nan 8.280 nan 0.000 0.475 39 F N 3.095 123.119 119.950 0.124 0.000 2.343 39 F HA 0.189 4.718 4.527 0.004 0.000 0.286 39 F C 0.772 176.536 175.800 -0.059 0.000 1.057 39 F CA 0.155 58.154 58.000 -0.003 0.000 1.365 39 F CB 0.480 39.491 39.000 0.018 0.000 1.114 39 F HN 0.290 nan 8.300 nan 0.000 0.545 40 K N -0.213 120.324 120.400 0.228 0.000 2.331 40 K HA 0.279 4.602 4.320 0.005 0.000 0.238 40 K C -1.004 175.674 176.600 0.131 0.000 1.058 40 K CA -1.092 55.261 56.287 0.110 0.000 0.871 40 K CB 0.843 33.406 32.500 0.105 0.000 1.292 40 K HN -0.291 nan 8.250 nan 0.000 0.470 41 N N 2.227 120.961 118.700 0.057 0.000 2.868 41 N HA 0.010 4.753 4.740 0.005 0.000 0.252 41 N C -1.429 174.058 175.510 -0.039 0.000 1.130 41 N CA -0.123 52.949 53.050 0.036 0.000 1.026 41 N CB -0.002 38.474 38.487 -0.018 0.000 1.335 41 N HN 0.533 nan 8.380 nan 0.000 0.516 42 Q N 0.844 120.621 119.800 -0.037 0.000 2.534 42 Q HA 0.346 4.689 4.340 0.005 0.000 0.290 42 Q C -1.246 174.679 176.000 -0.125 0.000 0.991 42 Q CA -0.885 54.840 55.803 -0.130 0.000 0.783 42 Q CB 0.453 29.185 28.738 -0.010 0.000 1.470 42 Q HN 0.069 nan 8.270 nan 0.000 0.406 43 F N 2.875 122.829 119.950 0.008 0.000 2.541 43 F HA 0.247 4.775 4.527 0.002 0.000 0.378 43 F C -1.706 174.078 175.800 -0.027 0.000 1.068 43 F CA -1.361 56.632 58.000 -0.013 0.000 1.199 43 F CB 0.188 39.179 39.000 -0.014 0.000 1.091 43 F HN 0.307 nan 8.300 nan 0.000 0.555 44 P HA 0.235 nan 4.420 nan 0.000 0.271 44 P C -0.942 176.367 177.300 0.016 0.000 1.218 44 P CA -0.364 62.760 63.100 0.039 0.000 0.780 44 P CB 1.068 32.754 31.700 -0.023 0.000 0.901 45 A N 3.478 126.282 122.820 -0.027 0.000 2.304 45 A HA 0.513 4.836 4.320 0.005 0.000 0.301 45 A C 0.179 177.691 177.584 -0.120 0.000 1.132 45 A CA -0.749 51.243 52.037 -0.076 0.000 0.819 45 A CB 0.081 19.007 19.000 -0.123 0.000 1.094 45 A HN 0.541 nan 8.150 nan 0.000 0.492 46 L N 1.675 122.785 121.223 -0.188 0.000 2.379 46 L HA 0.451 4.794 4.340 0.005 0.000 0.269 46 L C 0.212 176.813 176.870 -0.449 0.000 1.084 46 L CA -0.655 53.918 54.840 -0.444 0.000 0.802 46 L CB 1.200 42.810 42.059 -0.747 0.000 1.175 46 L HN 1.014 nan 8.230 nan 0.000 0.448 47 H N -1.103 117.624 119.070 -0.572 0.000 2.621 47 H HA 0.647 5.206 4.556 0.005 0.000 0.360 47 H C -1.543 173.454 175.328 -0.552 0.000 1.163 47 H CA -1.030 54.837 56.048 -0.303 0.000 1.194 47 H CB 1.057 30.773 29.762 -0.076 0.000 1.649 47 H HN 0.355 nan 8.280 nan 0.000 0.532 48 W N 0.092 121.508 121.300 0.193 0.000 2.967 48 W HA 0.417 5.080 4.660 0.004 0.000 0.342 48 W C -0.473 176.051 176.519 0.008 0.000 1.162 48 W CA -0.969 56.347 57.345 -0.048 0.000 1.085 48 W CB 1.160 30.446 29.460 -0.289 0.000 1.460 48 W HN 0.653 nan 8.180 nan 0.000 0.584 49 E N 1.137 121.501 120.200 0.273 0.000 2.227 49 E HA 0.169 4.522 4.350 0.005 0.000 0.282 49 E C 0.377 177.079 176.600 0.170 0.000 1.015 49 E CA -0.071 56.470 56.400 0.235 0.000 0.823 49 E CB 0.475 30.279 29.700 0.175 0.000 1.081 49 E HN 0.515 nan 8.360 nan 0.000 0.396 50 H N 3.074 122.151 119.070 0.013 0.000 3.233 50 H HA 0.269 4.828 4.556 0.005 0.000 0.263 50 H C -0.061 175.301 175.328 0.056 0.000 1.168 50 H CA 0.581 56.598 56.048 -0.052 0.000 1.159 50 H CB 0.256 29.993 29.762 -0.042 0.000 1.593 50 H HN 0.654 nan 8.280 nan 0.000 0.580 51 E N 0.651 120.677 120.200 -0.289 0.000 2.712 51 E HA 0.256 4.609 4.350 0.005 0.000 0.221 51 E C -0.438 176.133 176.600 -0.048 0.000 0.943 51 E CA -0.252 56.008 56.400 -0.232 0.000 1.259 51 E CB 0.571 30.014 29.700 -0.429 0.000 1.167 51 E HN 0.111 nan 8.360 nan 0.000 0.569 52 L N 0.997 122.224 121.223 0.008 0.000 2.334 52 L HA 0.615 4.958 4.340 0.005 0.000 0.270 52 L C 1.230 178.143 176.870 0.072 0.000 1.018 52 L CA -0.166 54.700 54.840 0.043 0.000 0.811 52 L CB 1.298 43.390 42.059 0.055 0.000 1.271 52 L HN 0.335 nan 8.230 nan 0.000 0.443 53 G N 1.022 109.862 108.800 0.067 0.000 2.651 53 G HA2 -0.344 3.619 3.960 0.005 0.000 0.315 53 G HA3 -0.344 3.619 3.960 0.005 0.000 0.315 53 G C 0.535 175.496 174.900 0.101 0.000 1.258 53 G CA 0.562 45.707 45.100 0.076 0.000 1.002 53 G HN 0.563 nan 8.290 nan 0.000 0.551 54 L N 1.998 123.301 121.223 0.133 0.000 2.591 54 L HA 0.477 4.820 4.340 0.005 0.000 0.228 54 L C 1.954 179.010 176.870 0.310 0.000 1.133 54 L CA 0.483 55.434 54.840 0.185 0.000 0.880 54 L CB -0.486 41.671 42.059 0.163 0.000 1.033 54 L HN 0.729 nan 8.230 nan 0.000 0.450 55 A N 0.934 123.889 122.820 0.226 0.000 2.340 55 A HA 0.573 4.896 4.320 0.005 0.000 0.268 55 A C -0.505 177.210 177.584 0.218 0.000 1.100 55 A CA -0.099 52.033 52.037 0.159 0.000 0.803 55 A CB 0.190 19.224 19.000 0.057 0.000 1.043 55 A HN 0.268 nan 8.150 nan 0.000 0.488 56 F N -0.921 119.057 119.950 0.046 0.000 2.744 56 F HA 0.700 5.231 4.527 0.006 0.000 0.311 56 F C -0.587 175.242 175.800 0.048 0.000 1.144 56 F CA -0.288 57.727 58.000 0.025 0.000 0.938 56 F CB 1.244 40.264 39.000 0.032 0.000 1.292 56 F HN 0.709 nan 8.300 nan 0.000 0.444 57 T N 0.118 114.833 114.554 0.268 0.000 2.916 57 T HA 0.766 5.119 4.350 0.005 0.000 0.298 57 T C -1.402 173.496 174.700 0.330 0.000 1.031 57 T CA -0.780 61.446 62.100 0.210 0.000 0.993 57 T CB 2.100 71.091 68.868 0.205 0.000 1.045 57 T HN 1.195 nan 8.240 nan 0.000 0.454 58 K N 1.101 121.692 120.400 0.319 0.000 2.548 58 K HA 0.578 4.901 4.320 0.005 0.000 0.282 58 K C -0.931 175.779 176.600 0.182 0.000 1.006 58 K CA -1.148 55.280 56.287 0.235 0.000 0.892 58 K CB 0.857 33.490 32.500 0.221 0.000 1.499 58 K HN 0.376 nan 8.250 nan 0.000 0.433 59 N N 1.067 119.844 118.700 0.129 0.000 2.727 59 N HA -0.225 4.518 4.740 0.005 0.000 0.249 59 N C -0.614 174.965 175.510 0.115 0.000 1.048 59 N CA 1.377 54.492 53.050 0.109 0.000 0.714 59 N CB -0.927 37.625 38.487 0.108 0.000 0.959 59 N HN 0.913 nan 8.380 nan 0.000 0.544 60 R N -4.919 115.647 120.500 0.110 0.000 3.603 60 R HA -0.232 4.111 4.340 0.005 0.000 0.479 60 R C 0.362 176.729 176.300 0.112 0.000 0.745 60 R CA 1.486 57.648 56.100 0.102 0.000 1.476 60 R CB -1.164 29.192 30.300 0.092 0.000 2.147 60 R HN 0.333 nan 8.270 nan 0.000 0.447 61 M N 2.074 121.754 119.600 0.134 0.000 2.248 61 M HA 0.139 4.622 4.480 0.005 0.000 0.345 61 M C -0.222 176.147 176.300 0.115 0.000 1.243 61 M CA 0.426 55.799 55.300 0.122 0.000 1.090 61 M CB 0.473 33.150 32.600 0.128 0.000 1.683 61 M HN 0.121 nan 8.290 nan 0.000 0.450 62 N N 4.061 122.817 118.700 0.095 0.000 2.442 62 N HA 0.168 4.910 4.740 0.005 0.000 0.274 62 N C -2.282 173.301 175.510 0.122 0.000 1.002 62 N CA -0.389 52.723 53.050 0.103 0.000 0.910 62 N CB 0.637 39.161 38.487 0.061 0.000 1.244 62 N HN 0.629 nan 8.380 nan 0.000 0.492 63 Y N 3.235 123.547 120.300 0.021 0.000 2.454 63 Y HA 0.446 4.998 4.550 0.004 0.000 0.345 63 Y C -0.542 175.333 175.900 -0.042 0.000 0.970 63 Y CA -0.277 57.809 58.100 -0.023 0.000 1.204 63 Y CB 0.458 38.873 38.460 -0.074 0.000 1.122 63 Y HN 0.392 nan 8.280 nan 0.000 0.514 64 T N 5.563 119.845 114.554 -0.453 0.000 2.971 64 T HA 0.263 4.615 4.350 0.005 0.000 0.304 64 T C -0.531 174.012 174.700 -0.262 0.000 1.038 64 T CA -0.578 61.301 62.100 -0.367 0.000 1.007 64 T CB 0.538 69.333 68.868 -0.121 0.000 1.055 64 T HN 0.719 nan 8.240 nan 0.000 0.451 65 N N 3.472 122.004 118.700 -0.281 0.000 2.727 65 N HA -0.191 4.552 4.740 0.005 0.000 0.249 65 N C 0.367 175.746 175.510 -0.218 0.000 1.048 65 N CA 1.720 54.688 53.050 -0.137 0.000 0.714 65 N CB -1.247 37.278 38.487 0.064 0.000 0.959 65 N HN 0.936 nan 8.380 nan 0.000 0.544 66 K N -3.441 116.763 120.400 -0.327 0.000 3.547 66 K HA -0.251 4.072 4.320 0.005 0.000 0.309 66 K C -0.440 176.120 176.600 -0.067 0.000 1.324 66 K CA 1.551 57.777 56.287 -0.101 0.000 0.988 66 K CB -1.583 30.789 32.500 -0.214 0.000 1.261 66 K HN 0.337 nan 8.250 nan 0.000 0.444 67 F N 0.390 120.361 119.950 0.035 0.000 2.470 67 F HA 0.471 5.001 4.527 0.004 0.000 0.329 67 F C 0.378 176.267 175.800 0.148 0.000 1.072 67 F CA -1.220 56.850 58.000 0.117 0.000 0.989 67 F CB 0.883 39.889 39.000 0.011 0.000 1.193 67 F HN -0.218 nan 8.300 nan 0.000 0.481 68 L N 3.342 124.801 121.223 0.393 0.000 2.262 68 L HA 0.428 4.771 4.340 0.005 0.000 0.288 68 L C -0.891 176.034 176.870 0.092 0.000 1.035 68 L CA -0.631 54.318 54.840 0.181 0.000 0.820 68 L CB 0.748 42.792 42.059 -0.024 0.000 1.204 68 L HN 0.456 nan 8.230 nan 0.000 0.424 69 L N 6.194 127.449 121.223 0.053 0.000 2.265 69 L HA 0.431 4.774 4.340 0.005 0.000 0.288 69 L C -0.352 176.493 176.870 -0.041 0.000 1.058 69 L CA 0.030 54.861 54.840 -0.014 0.000 0.809 69 L CB 0.484 42.537 42.059 -0.010 0.000 1.179 69 L HN 0.313 nan 8.230 nan 0.000 0.429 70 I N 8.697 129.206 120.570 -0.102 0.000 2.436 70 I HA 0.180 4.353 4.170 0.005 0.000 0.289 70 I C -1.400 174.703 176.117 -0.022 0.000 1.083 70 I CA -1.680 59.539 61.300 -0.135 0.000 1.372 70 I CB 0.810 38.646 38.000 -0.273 0.000 1.408 70 I HN 0.579 nan 8.210 nan 0.000 0.516 71 P HA 0.057 nan 4.420 nan 0.000 0.245 71 P C 0.224 177.586 177.300 0.104 0.000 1.199 71 P CA 0.559 63.705 63.100 0.076 0.000 0.807 71 P CB 1.274 33.029 31.700 0.093 0.000 1.002 72 E N -0.229 120.074 120.200 0.172 0.000 2.290 72 E HA 0.345 4.698 4.350 0.005 0.000 0.274 72 E C -0.927 175.822 176.600 0.248 0.000 0.889 72 E CA -0.588 55.919 56.400 0.180 0.000 0.760 72 E CB 1.851 31.652 29.700 0.168 0.000 1.206 72 E HN -0.229 nan 8.360 nan 0.000 0.419 73 S N 1.431 117.231 115.700 0.167 0.000 2.549 73 S HA 0.650 5.123 4.470 0.005 0.000 0.283 73 S C 0.143 174.863 174.600 0.200 0.000 1.320 73 S CA 0.520 58.826 58.200 0.177 0.000 1.058 73 S CB 1.191 64.454 63.200 0.106 0.000 0.882 73 S HN 0.738 nan 8.310 nan 0.000 0.498 74 G N 2.245 111.202 108.800 0.260 0.000 2.333 74 G HA2 0.259 4.222 3.960 0.005 0.000 0.288 74 G HA3 0.259 4.222 3.960 0.005 0.000 0.288 74 G C -2.418 172.622 174.900 0.234 0.000 1.286 74 G CA -0.883 44.317 45.100 0.167 0.000 0.865 74 G HN 0.515 nan 8.290 nan 0.000 0.506 75 D N 0.502 120.960 120.400 0.097 0.000 2.274 75 D HA 0.584 5.227 4.640 0.005 0.000 0.239 75 D C -0.996 175.342 176.300 0.064 0.000 1.104 75 D CA 0.356 54.438 54.000 0.137 0.000 0.840 75 D CB 1.429 42.272 40.800 0.070 0.000 1.100 75 D HN 0.215 nan 8.370 nan 0.000 0.477 76 Y N 0.639 120.975 120.300 0.060 0.000 2.509 76 Y HA 0.422 4.974 4.550 0.005 0.000 0.341 76 Y C -0.380 175.508 175.900 -0.021 0.000 1.038 76 Y CA -1.254 56.853 58.100 0.013 0.000 1.089 76 Y CB 1.619 40.085 38.460 0.010 0.000 1.241 76 Y HN 0.244 nan 8.280 nan 0.000 0.468 77 F N 5.243 125.048 119.950 -0.242 0.000 2.427 77 F HA 0.672 5.202 4.527 0.006 0.000 0.346 77 F C -0.540 175.124 175.800 -0.228 0.000 1.120 77 F CA -1.020 56.790 58.000 -0.317 0.000 1.033 77 F CB 0.496 39.106 39.000 -0.649 0.000 1.126 77 F HN 0.384 nan 8.300 nan 0.000 0.462 78 I N 5.170 125.427 120.570 -0.520 0.000 2.646 78 I HA 0.723 4.896 4.170 0.005 0.000 0.299 78 I C -1.918 174.001 176.117 -0.330 0.000 1.036 78 I CA -0.944 60.188 61.300 -0.281 0.000 1.074 78 I CB 2.296 40.254 38.000 -0.070 0.000 1.258 78 I HN 0.719 nan 8.210 nan 0.000 0.430 79 Y N 2.135 122.386 120.300 -0.083 0.000 2.609 79 Y HA 0.829 5.382 4.550 0.004 0.000 0.336 79 Y C -1.020 174.920 175.900 0.066 0.000 1.129 79 Y CA -1.093 56.964 58.100 -0.071 0.000 1.040 79 Y CB 1.239 39.811 38.460 0.186 0.000 1.310 79 Y HN 0.814 nan 8.280 nan 0.000 0.460 80 S N 1.318 117.007 115.700 -0.019 0.000 2.543 80 S HA 0.452 4.925 4.470 0.005 0.000 0.274 80 S C -2.215 172.194 174.600 -0.318 0.000 1.149 80 S CA -0.639 57.501 58.200 -0.100 0.000 0.866 80 S CB 1.874 64.948 63.200 -0.209 0.000 1.111 80 S HN 1.044 nan 8.310 nan 0.000 0.457 81 Q N 3.004 122.498 119.800 -0.510 0.000 2.323 81 Q HA 0.744 5.087 4.340 0.005 0.000 0.271 81 Q C -2.013 173.780 176.000 -0.346 0.000 1.048 81 Q CA -0.681 54.882 55.803 -0.400 0.000 0.792 81 Q CB 1.967 30.432 28.738 -0.456 0.000 1.280 81 Q HN 0.549 nan 8.270 nan 0.000 0.441 82 V N 3.070 122.896 119.914 -0.148 0.000 2.531 82 V HA 0.432 4.554 4.120 0.005 0.000 0.301 82 V C -0.494 175.495 176.094 -0.175 0.000 1.034 82 V CA -0.573 61.592 62.300 -0.225 0.000 0.865 82 V CB 2.060 33.685 31.823 -0.331 0.000 0.995 82 V HN 0.872 nan 8.190 nan 0.000 0.424 83 T N 5.930 120.363 114.554 -0.202 0.000 2.744 83 T HA 0.633 4.986 4.350 0.005 0.000 0.291 83 T C -0.577 174.033 174.700 -0.151 0.000 0.957 83 T CA 0.075 62.155 62.100 -0.034 0.000 1.002 83 T CB 0.238 69.111 68.868 0.008 0.000 0.919 83 T HN 0.286 nan 8.240 nan 0.000 0.468 84 F N 3.017 123.036 119.950 0.115 0.000 2.470 84 F HA 0.715 5.246 4.527 0.006 0.000 0.329 84 F C 0.846 176.652 175.800 0.010 0.000 1.072 84 F CA -1.074 56.990 58.000 0.108 0.000 0.989 84 F CB 1.436 40.601 39.000 0.274 0.000 1.193 84 F HN 0.444 nan 8.300 nan 0.000 0.481 85 R N 0.781 121.220 120.500 -0.101 0.000 2.643 85 R HA 0.904 5.247 4.340 0.005 0.000 0.269 85 R C -1.216 174.601 176.300 -0.805 0.000 1.037 85 R CA -1.208 54.584 56.100 -0.513 0.000 0.894 85 R CB 1.943 32.111 30.300 -0.220 0.000 1.238 85 R HN 0.909 nan 8.270 nan 0.000 0.459 86 G N 1.631 109.675 108.800 -1.260 0.000 2.451 86 G HA2 0.377 4.340 3.960 0.005 0.000 0.292 86 G HA3 0.377 4.340 3.960 0.005 0.000 0.292 86 G C -1.270 173.262 174.900 -0.613 0.000 1.427 86 G CA -1.101 43.544 45.100 -0.758 0.000 0.792 86 G HN 0.301 nan 8.290 nan 0.000 0.498 87 M N 1.177 120.686 119.600 -0.152 0.000 2.250 87 M HA 0.360 4.843 4.480 0.005 0.000 0.344 87 M C 0.653 177.095 176.300 0.238 0.000 1.150 87 M CA -0.285 55.024 55.300 0.015 0.000 1.147 87 M CB 0.630 33.250 32.600 0.035 0.000 1.498 87 M HN 0.439 nan 8.290 nan 0.000 0.461 88 T N 2.245 116.971 114.554 0.286 0.000 2.870 88 T HA 0.216 4.569 4.350 0.005 0.000 0.300 88 T C 1.045 175.855 174.700 0.184 0.000 0.989 88 T CA -0.340 61.955 62.100 0.325 0.000 1.139 88 T CB 0.253 69.256 68.868 0.224 0.000 0.920 88 T HN 0.795 nan 8.240 nan 0.000 0.537 89 S N 3.166 118.960 115.700 0.156 0.000 2.502 89 S HA 0.153 4.626 4.470 0.005 0.000 0.251 89 S C 0.786 175.417 174.600 0.053 0.000 1.254 89 S CA -0.504 57.751 58.200 0.091 0.000 0.989 89 S CB 0.256 63.498 63.200 0.070 0.000 1.015 89 S HN 0.728 nan 8.310 nan 0.000 0.529 90 E N -0.769 119.450 120.200 0.032 0.000 2.501 90 E HA 0.152 4.505 4.350 0.005 0.000 0.200 90 E C 1.473 178.075 176.600 0.003 0.000 1.016 90 E CA -0.189 56.222 56.400 0.018 0.000 0.921 90 E CB 0.025 29.735 29.700 0.017 0.000 1.034 90 E HN 0.622 nan 8.360 nan 0.000 0.468 91 c N 1.222 119.817 118.600 -0.007 0.000 2.413 91 c HA -0.210 4.363 4.570 0.005 0.000 0.276 91 c C 3.037 177.111 174.090 -0.026 0.000 1.236 91 c CA 1.895 58.210 56.329 -0.024 0.000 1.735 91 c CB -0.786 41.694 42.510 -0.049 0.000 2.031 91 c HN 0.577 nan 8.230 nan 0.000 0.474 92 S N 0.468 116.153 115.700 -0.025 0.000 2.359 92 S HA -0.119 4.354 4.470 0.005 0.000 0.224 92 S C 0.821 175.413 174.600 -0.013 0.000 1.035 92 S CA 1.224 59.410 58.200 -0.022 0.000 1.018 92 S CB -0.681 62.509 63.200 -0.017 0.000 0.876 92 S HN 0.726 nan 8.310 nan 0.000 0.448 93 E N 3.250 123.447 120.200 -0.005 0.000 1.858 93 E HA 0.205 4.558 4.350 0.005 0.000 0.278 93 E C 0.177 176.774 176.600 -0.004 0.000 1.172 93 E CA -0.123 56.276 56.400 -0.002 0.000 1.127 93 E CB -0.727 28.975 29.700 0.004 0.000 1.084 93 E HN 0.766 nan 8.360 nan 0.000 0.455 94 I N -1.144 119.422 120.570 -0.007 0.000 2.556 94 I HA 0.164 4.337 4.170 0.005 0.000 0.284 94 I C 0.465 176.579 176.117 -0.005 0.000 1.114 94 I CA -0.654 60.641 61.300 -0.008 0.000 1.418 94 I CB 0.524 38.517 38.000 -0.011 0.000 1.394 94 I HN -0.053 nan 8.210 nan 0.000 0.552 95 R N 4.898 125.395 120.500 -0.004 0.000 2.488 95 R HA -0.057 4.286 4.340 0.005 0.000 0.317 95 R C 0.224 176.522 176.300 -0.003 0.000 0.941 95 R CA 0.118 56.216 56.100 -0.003 0.000 1.076 95 R CB 0.112 30.410 30.300 -0.003 0.000 0.917 95 R HN 0.682 nan 8.270 nan 0.000 0.407 96 Q N 2.688 122.486 119.800 -0.003 0.000 2.457 96 Q HA -0.041 4.302 4.340 0.005 0.000 0.285 96 Q C -0.244 175.754 176.000 -0.003 0.000 1.275 96 Q CA 0.582 56.383 55.803 -0.003 0.000 0.992 96 Q CB 0.181 28.918 28.738 -0.002 0.000 1.334 96 Q HN 0.779 nan 8.270 nan 0.000 0.460 97 A N 3.044 125.862 122.820 -0.004 0.000 2.378 97 A HA 0.354 4.677 4.320 0.005 0.000 0.213 97 A C 0.713 178.294 177.584 -0.005 0.000 1.712 97 A CA 0.167 52.202 52.037 -0.004 0.000 1.308 97 A CB -0.247 18.751 19.000 -0.004 0.000 1.006 97 A HN 1.091 nan 8.150 nan 0.000 0.466 98 G N 0.238 109.035 108.800 -0.005 0.000 2.305 98 G HA2 -0.228 3.735 3.960 0.005 0.000 0.287 98 G HA3 -0.228 3.735 3.960 0.005 0.000 0.287 98 G C 0.093 174.989 174.900 -0.007 0.000 1.036 98 G CA 0.777 45.873 45.100 -0.006 0.000 0.887 98 G HN 1.012 nan 8.290 nan 0.000 0.505 99 R N 0.072 120.567 120.500 -0.008 0.000 2.539 99 R HA 0.440 4.783 4.340 0.005 0.000 0.295 99 R C -2.881 173.413 176.300 -0.011 0.000 1.138 99 R CA -1.644 54.450 56.100 -0.009 0.000 0.936 99 R CB 1.402 31.697 30.300 -0.007 0.000 1.182 99 R HN 0.099 nan 8.270 nan 0.000 0.459 100 P HA 0.201 nan 4.420 nan 0.000 0.272 100 P C -0.631 176.659 177.300 -0.017 0.000 1.230 100 P CA -0.354 62.736 63.100 -0.017 0.000 0.788 100 P CB 0.689 32.377 31.700 -0.020 0.000 0.949 101 N N 1.407 120.096 118.700 -0.019 0.000 2.495 101 N HA 0.166 4.909 4.740 0.005 0.000 0.280 101 N C -0.030 175.465 175.510 -0.025 0.000 1.168 101 N CA -0.446 52.593 53.050 -0.019 0.000 0.978 101 N CB 0.607 39.084 38.487 -0.017 0.000 1.191 101 N HN 0.239 nan 8.380 nan 0.000 0.497 102 K N 2.135 122.521 120.400 -0.023 0.000 2.448 102 K HA 0.178 4.501 4.320 0.005 0.000 0.278 102 K C -1.872 174.705 176.600 -0.037 0.000 1.009 102 K CA -0.912 55.359 56.287 -0.027 0.000 0.995 102 K CB 0.134 32.621 32.500 -0.021 0.000 0.917 102 K HN 0.474 nan 8.250 nan 0.000 0.481 103 P HA 0.167 nan 4.420 nan 0.000 0.276 103 P C -0.537 176.719 177.300 -0.073 0.000 1.244 103 P CA -0.403 62.654 63.100 -0.072 0.000 0.801 103 P CB 0.894 32.541 31.700 -0.088 0.000 1.006 104 D N -0.185 120.158 120.400 -0.095 0.000 2.433 104 D HA 0.392 5.035 4.640 0.005 0.000 0.255 104 D C 0.367 176.592 176.300 -0.125 0.000 1.226 104 D CA 0.214 54.163 54.000 -0.086 0.000 1.015 104 D CB 0.689 41.440 40.800 -0.082 0.000 1.091 104 D HN 0.520 nan 8.370 nan 0.000 0.527 105 S N -1.234 114.398 115.700 -0.114 0.000 2.588 105 S HA 0.696 5.169 4.470 0.005 0.000 0.269 105 S C -0.842 173.652 174.600 -0.177 0.000 1.157 105 S CA -0.973 57.136 58.200 -0.153 0.000 0.824 105 S CB 0.959 64.098 63.200 -0.101 0.000 1.126 105 S HN 0.457 nan 8.310 nan 0.000 0.464 106 I N -0.998 119.397 120.570 -0.291 0.000 2.730 106 I HA 0.874 5.047 4.170 0.005 0.000 0.298 106 I C -1.062 174.795 176.117 -0.433 0.000 1.089 106 I CA -0.695 60.307 61.300 -0.497 0.000 1.041 106 I CB 2.277 39.686 38.000 -0.984 0.000 1.235 106 I HN 0.637 nan 8.210 nan 0.000 0.423 107 T N 3.625 117.957 114.554 -0.370 0.000 2.916 107 T HA 0.623 4.976 4.350 0.005 0.000 0.305 107 T C -0.881 173.727 174.700 -0.153 0.000 1.119 107 T CA -0.547 61.400 62.100 -0.255 0.000 1.008 107 T CB 2.507 71.206 68.868 -0.281 0.000 1.129 107 T HN 0.472 nan 8.240 nan 0.000 0.480 108 V N 2.466 122.302 119.914 -0.130 0.000 2.709 108 V HA 0.770 4.893 4.120 0.005 0.000 0.308 108 V C -0.813 175.150 176.094 -0.219 0.000 1.062 108 V CA -0.678 61.564 62.300 -0.097 0.000 0.901 108 V CB 2.012 33.846 31.823 0.018 0.000 1.003 108 V HN 0.760 nan 8.190 nan 0.000 0.425 109 V N 5.287 125.036 119.914 -0.275 0.000 2.760 109 V HA 0.556 4.679 4.120 0.005 0.000 0.309 109 V C -0.606 175.350 176.094 -0.230 0.000 1.077 109 V CA -0.512 61.638 62.300 -0.250 0.000 0.910 109 V CB 2.304 33.951 31.823 -0.293 0.000 1.008 109 V HN 0.695 nan 8.190 nan 0.000 0.424 110 I N 2.995 123.434 120.570 -0.219 0.000 2.339 110 I HA 0.499 4.672 4.170 0.005 0.000 0.290 110 I C -0.016 175.972 176.117 -0.214 0.000 0.994 110 I CA -0.034 61.110 61.300 -0.260 0.000 1.191 110 I CB 1.968 39.806 38.000 -0.272 0.000 1.343 110 I HN 0.599 nan 8.210 nan 0.000 0.458 111 T N 5.744 120.199 114.554 -0.164 0.000 2.888 111 T HA 0.349 4.702 4.350 0.005 0.000 0.284 111 T C -0.406 174.237 174.700 -0.095 0.000 1.017 111 T CA -0.780 61.249 62.100 -0.117 0.000 1.022 111 T CB 2.129 70.974 68.868 -0.037 0.000 1.013 111 T HN 0.455 nan 8.240 nan 0.000 0.465 112 K N 1.921 122.230 120.400 -0.152 0.000 2.221 112 K HA 0.663 4.986 4.320 0.005 0.000 0.258 112 K C -1.530 174.967 176.600 -0.172 0.000 0.944 112 K CA -0.642 55.547 56.287 -0.164 0.000 0.823 112 K CB 1.172 33.527 32.500 -0.242 0.000 1.113 112 K HN 0.338 nan 8.250 nan 0.000 0.431 113 V N 3.760 123.571 119.914 -0.172 0.000 2.444 113 V HA 0.176 4.299 4.120 0.005 0.000 0.294 113 V C 0.825 176.785 176.094 -0.222 0.000 1.022 113 V CA -0.460 61.712 62.300 -0.212 0.000 0.850 113 V CB 1.413 33.071 31.823 -0.275 0.000 0.992 113 V HN 1.060 nan 8.190 nan 0.000 0.426 114 T N -1.306 113.140 114.554 -0.181 0.000 3.023 114 T HA 0.095 4.447 4.350 0.005 0.000 0.253 114 T C 0.664 175.346 174.700 -0.029 0.000 1.038 114 T CA 0.523 62.569 62.100 -0.089 0.000 0.962 114 T CB -0.011 68.855 68.868 -0.004 0.000 1.018 114 T HN 0.640 nan 8.240 nan 0.000 0.521 115 D N 0.626 121.007 120.400 -0.031 0.000 3.059 115 D HA -0.162 4.481 4.640 0.005 0.000 0.213 115 D C 0.751 177.084 176.300 0.055 0.000 1.144 115 D CA 1.330 55.326 54.000 -0.007 0.000 0.975 115 D CB -1.646 39.125 40.800 -0.049 0.000 1.125 115 D HN 0.582 nan 8.370 nan 0.000 0.412 116 S N -1.760 114.030 115.700 0.150 0.000 2.554 116 S HA 0.187 4.660 4.470 0.005 0.000 0.226 116 S C 0.857 175.562 174.600 0.175 0.000 0.980 116 S CA -0.204 58.084 58.200 0.148 0.000 0.939 116 S CB 0.281 63.570 63.200 0.148 0.000 0.832 116 S HN 0.267 nan 8.310 nan 0.000 0.486 117 Y N 1.810 122.092 120.300 -0.030 0.000 2.697 117 Y HA 0.385 4.937 4.550 0.003 0.000 0.268 117 Y C -0.967 174.921 175.900 -0.020 0.000 1.092 117 Y CA -0.157 57.930 58.100 -0.022 0.000 1.304 117 Y CB -0.813 37.635 38.460 -0.021 0.000 1.446 117 Y HN 0.235 nan 8.280 nan 0.000 0.491 118 P HA 0.162 nan 4.420 nan 0.000 0.248 118 P C -0.793 176.552 177.300 0.075 0.000 1.708 118 P CA 0.272 63.451 63.100 0.132 0.000 1.062 118 P CB 0.291 32.018 31.700 0.045 0.000 1.562 119 E N 2.300 122.581 120.200 0.134 0.000 2.351 119 E HA 0.164 4.516 4.350 0.005 0.000 0.266 119 E C -2.119 174.411 176.600 -0.116 0.000 1.031 119 E CA -1.723 54.702 56.400 0.041 0.000 0.911 119 E CB 0.128 29.890 29.700 0.103 0.000 0.986 119 E HN 0.284 nan 8.360 nan 0.000 0.446 120 P HA -0.005 nan 4.420 nan 0.000 0.265 120 P C -0.627 176.568 177.300 -0.175 0.000 1.193 120 P CA 0.362 63.380 63.100 -0.137 0.000 0.765 120 P CB 0.491 32.170 31.700 -0.035 0.000 0.823 121 T N 3.631 118.036 114.554 -0.249 0.000 2.771 121 T HA 0.222 4.575 4.350 0.005 0.000 0.281 121 T C -0.076 174.523 174.700 -0.169 0.000 0.982 121 T CA -0.533 61.436 62.100 -0.217 0.000 0.978 121 T CB 0.486 69.179 68.868 -0.291 0.000 0.930 121 T HN 0.320 nan 8.240 nan 0.000 0.447 122 Q N 3.161 122.895 119.800 -0.111 0.000 2.307 122 Q HA 0.266 4.609 4.340 0.005 0.000 0.261 122 Q C 0.795 176.703 176.000 -0.154 0.000 1.051 122 Q CA -0.238 55.500 55.803 -0.108 0.000 0.911 122 Q CB 0.766 29.478 28.738 -0.044 0.000 1.227 122 Q HN 0.664 nan 8.270 nan 0.000 0.418 123 L N 2.274 123.336 121.223 -0.269 0.000 2.102 123 L HA 0.085 4.428 4.340 0.005 0.000 0.202 123 L C 0.220 177.005 176.870 -0.142 0.000 1.076 123 L CA 0.732 55.307 54.840 -0.441 0.000 0.761 123 L CB 0.152 41.605 42.059 -1.010 0.000 0.921 123 L HN 0.446 nan 8.230 nan 0.000 0.444 124 L N -0.206 120.945 121.223 -0.119 0.000 2.409 124 L HA 0.523 4.866 4.340 0.005 0.000 0.262 124 L C -0.709 176.119 176.870 -0.069 0.000 0.992 124 L CA -0.059 54.768 54.840 -0.022 0.000 0.817 124 L CB 1.903 43.960 42.059 -0.004 0.000 1.350 124 L HN 0.063 nan 8.230 nan 0.000 0.411 125 M N 1.204 120.778 119.600 -0.043 0.000 2.324 125 M HA 0.710 5.193 4.480 0.005 0.000 0.288 125 M C -1.044 175.226 176.300 -0.050 0.000 1.097 125 M CA -0.356 54.901 55.300 -0.072 0.000 0.928 125 M CB 2.463 35.025 32.600 -0.064 0.000 1.648 125 M HN 0.689 nan 8.290 nan 0.000 0.460 126 G N 1.888 110.648 108.800 -0.067 0.000 2.574 126 G HA2 0.585 4.548 3.960 0.005 0.000 0.306 126 G HA3 0.585 4.548 3.960 0.005 0.000 0.306 126 G C -1.431 173.427 174.900 -0.071 0.000 1.334 126 G CA -0.315 44.761 45.100 -0.039 0.000 0.954 126 G HN 0.620 nan 8.290 nan 0.000 0.500 127 T N 1.526 116.039 114.554 -0.068 0.000 2.881 127 T HA 0.633 4.986 4.350 0.005 0.000 0.290 127 T C -0.741 173.903 174.700 -0.094 0.000 1.000 127 T CA -0.640 61.401 62.100 -0.100 0.000 0.978 127 T CB 0.965 69.785 68.868 -0.079 0.000 0.997 127 T HN 0.438 nan 8.240 nan 0.000 0.443 128 K N 2.721 123.038 120.400 -0.138 0.000 2.378 128 K HA 0.572 4.895 4.320 0.005 0.000 0.252 128 K C -0.247 176.252 176.600 -0.169 0.000 0.931 128 K CA -0.968 55.238 56.287 -0.135 0.000 0.794 128 K CB 1.969 34.387 32.500 -0.136 0.000 1.181 128 K HN 0.721 nan 8.250 nan 0.000 0.425 129 S N 0.427 116.041 115.700 -0.144 0.000 2.580 129 S HA 0.379 4.852 4.470 0.005 0.000 0.274 129 S C 0.041 174.504 174.600 -0.229 0.000 1.329 129 S CA -0.734 57.372 58.200 -0.157 0.000 1.036 129 S CB 0.868 63.999 63.200 -0.115 0.000 0.919 129 S HN 0.276 nan 8.310 nan 0.000 0.515 130 V N 2.025 121.774 119.914 -0.276 0.000 2.482 130 V HA 0.513 4.636 4.120 0.005 0.000 0.295 130 V C -0.616 175.278 176.094 -0.333 0.000 1.026 130 V CA -0.698 61.350 62.300 -0.420 0.000 0.856 130 V CB 1.234 32.653 31.823 -0.674 0.000 1.001 130 V HN 1.158 nan 8.190 nan 0.000 0.424 131 c N 4.668 123.090 118.600 -0.297 0.000 3.452 131 c HA 0.526 5.099 4.570 0.005 0.000 0.251 131 c C -0.051 173.927 174.090 -0.186 0.000 1.160 131 c CA -0.471 55.739 56.329 -0.197 0.000 1.328 131 c CB -0.378 42.054 42.510 -0.130 0.000 1.819 131 c HN 0.961 nan 8.230 nan 0.000 0.543 132 E N 0.502 120.568 120.200 -0.224 0.000 2.349 132 E HA 0.359 4.711 4.350 0.005 0.000 0.262 132 E C 0.954 177.528 176.600 -0.044 0.000 1.088 132 E CA 0.095 56.412 56.400 -0.140 0.000 0.899 132 E CB 1.198 30.821 29.700 -0.127 0.000 1.044 132 E HN 0.569 nan 8.360 nan 0.000 0.420 133 V N -0.830 119.074 119.914 -0.017 0.000 3.604 133 V HA 0.492 4.615 4.120 0.005 0.000 0.277 133 V C 0.907 177.016 176.094 0.025 0.000 1.399 133 V CA 0.452 62.753 62.300 0.001 0.000 1.034 133 V CB 0.084 31.901 31.823 -0.010 0.000 0.824 133 V HN 0.450 nan 8.190 nan 0.000 0.439 134 G N 1.254 110.078 108.800 0.040 0.000 2.588 134 G HA2 0.342 4.305 3.960 0.005 0.000 0.278 134 G HA3 0.342 4.305 3.960 0.005 0.000 0.278 134 G C 1.140 176.088 174.900 0.080 0.000 1.307 134 G CA 0.507 45.639 45.100 0.053 0.000 1.016 134 G HN 0.595 nan 8.290 nan 0.000 0.503 135 S N -0.493 115.251 115.700 0.073 0.000 2.406 135 S HA -0.025 4.448 4.470 0.005 0.000 0.228 135 S C 0.889 175.549 174.600 0.099 0.000 1.020 135 S CA 1.140 59.384 58.200 0.074 0.000 0.965 135 S CB -0.453 62.780 63.200 0.054 0.000 0.798 135 S HN 0.875 nan 8.310 nan 0.000 0.488 136 N N -0.294 118.475 118.700 0.115 0.000 2.934 136 N HA 0.396 5.139 4.740 0.005 0.000 0.253 136 N C -1.223 174.388 175.510 0.168 0.000 1.466 136 N CA -0.771 52.340 53.050 0.102 0.000 0.858 136 N CB 0.672 39.172 38.487 0.023 0.000 1.459 136 N HN 0.595 nan 8.380 nan 0.000 0.532 137 W N -1.130 120.197 121.300 0.045 0.000 3.025 137 W HA 0.759 5.423 4.660 0.007 0.000 0.343 137 W C -2.199 174.379 176.519 0.098 0.000 1.246 137 W CA -1.146 56.149 57.345 -0.084 0.000 1.178 137 W CB 0.461 29.866 29.460 -0.090 0.000 1.463 137 W HN 0.511 nan 8.180 nan 0.000 0.578 138 F N 0.425 120.581 119.950 0.343 0.000 2.669 138 F HA 0.570 5.100 4.527 0.005 0.000 0.315 138 F C -1.172 174.826 175.800 0.329 0.000 1.109 138 F CA -1.059 57.067 58.000 0.210 0.000 1.028 138 F CB 1.157 40.156 39.000 -0.002 0.000 1.287 138 F HN 0.564 nan 8.300 nan 0.000 0.452 139 Q N 1.781 121.914 119.800 0.554 0.000 2.527 139 Q HA 0.721 5.064 4.340 0.005 0.000 0.280 139 Q C -3.600 172.635 176.000 0.390 0.000 0.977 139 Q CA -1.949 54.090 55.803 0.392 0.000 0.837 139 Q CB 3.632 32.533 28.738 0.271 0.000 1.454 139 Q HN 0.437 nan 8.270 nan 0.000 0.387 140 P HA 0.567 nan 4.420 nan 0.000 0.289 140 P C -0.974 176.484 177.300 0.264 0.000 1.293 140 P CA -0.720 62.547 63.100 0.278 0.000 0.897 140 P CB 1.744 33.573 31.700 0.216 0.000 1.166 141 I N 1.994 122.728 120.570 0.273 0.000 2.447 141 I HA 0.321 4.494 4.170 0.005 0.000 0.287 141 I C -0.780 175.451 176.117 0.189 0.000 1.023 141 I CA -0.911 60.520 61.300 0.218 0.000 1.083 141 I CB 1.672 39.804 38.000 0.221 0.000 1.245 141 I HN 0.362 nan 8.210 nan 0.000 0.434 142 Y N 7.481 127.835 120.300 0.089 0.000 2.377 142 Y HA 0.771 5.324 4.550 0.005 0.000 0.339 142 Y C -1.467 174.494 175.900 0.101 0.000 1.011 142 Y CA -0.601 57.555 58.100 0.092 0.000 1.093 142 Y CB 1.352 39.890 38.460 0.131 0.000 1.201 142 Y HN 0.386 nan 8.280 nan 0.000 0.455 143 L N 5.052 125.875 121.223 -0.667 0.000 2.422 143 L HA 0.862 5.205 4.340 0.005 0.000 0.264 143 L C -0.544 176.051 176.870 -0.459 0.000 0.984 143 L CA -0.898 53.728 54.840 -0.357 0.000 0.819 143 L CB 2.647 44.592 42.059 -0.190 0.000 1.330 143 L HN 0.863 nan 8.230 nan 0.000 0.410 144 G N 1.442 110.166 108.800 -0.128 0.000 2.768 144 G HA2 0.820 4.783 3.960 0.005 0.000 0.297 144 G HA3 0.820 4.783 3.960 0.005 0.000 0.297 144 G C -1.888 172.910 174.900 -0.169 0.000 1.430 144 G CA 0.120 45.138 45.100 -0.136 0.000 1.030 144 G HN 0.877 nan 8.290 nan 0.000 0.553 145 A N 1.671 124.137 122.820 -0.589 0.000 2.544 145 A HA 0.799 5.122 4.320 0.005 0.000 0.291 145 A C -1.096 176.184 177.584 -0.506 0.000 1.055 145 A CA -0.543 51.284 52.037 -0.351 0.000 0.651 145 A CB 1.319 20.187 19.000 -0.220 0.000 1.296 145 A HN 1.484 nan 8.150 nan 0.000 0.431 146 M N 0.764 120.130 119.600 -0.389 0.000 2.363 146 M HA 0.807 5.290 4.480 0.005 0.000 0.343 146 M C -2.004 173.875 176.300 -0.702 0.000 1.165 146 M CA -0.244 54.898 55.300 -0.262 0.000 1.046 146 M CB 0.561 33.153 32.600 -0.014 0.000 1.648 146 M HN 0.587 nan 8.290 nan 0.000 0.452 147 F N 0.777 120.754 119.950 0.046 0.000 2.619 147 F HA 0.378 4.906 4.527 0.003 0.000 0.308 147 F C -0.316 175.538 175.800 0.090 0.000 1.097 147 F CA -0.775 57.251 58.000 0.044 0.000 0.953 147 F CB 2.412 41.412 39.000 -0.001 0.000 1.287 147 F HN 0.423 nan 8.300 nan 0.000 0.446 148 S N 3.445 119.307 115.700 0.270 0.000 2.439 148 S HA 0.692 5.165 4.470 0.005 0.000 0.282 148 S C -0.506 174.203 174.600 0.183 0.000 1.170 148 S CA -0.503 57.819 58.200 0.204 0.000 1.054 148 S CB 0.073 63.359 63.200 0.145 0.000 0.956 148 S HN 0.360 nan 8.310 nan 0.000 0.490 149 L N 2.956 124.291 121.223 0.187 0.000 2.323 149 L HA 0.540 4.883 4.340 0.005 0.000 0.265 149 L C -0.012 176.907 176.870 0.083 0.000 1.012 149 L CA -0.912 53.971 54.840 0.071 0.000 0.820 149 L CB 1.565 43.568 42.059 -0.093 0.000 1.334 149 L HN 0.459 nan 8.230 nan 0.000 0.427 150 Q N 0.524 120.341 119.800 0.029 0.000 2.257 150 Q HA 0.305 4.648 4.340 0.005 0.000 0.262 150 Q C -0.812 175.195 176.000 0.011 0.000 0.997 150 Q CA -0.821 55.007 55.803 0.041 0.000 0.873 150 Q CB 2.579 31.339 28.738 0.036 0.000 1.312 150 Q HN 0.469 nan 8.270 nan 0.000 0.450 151 E N -0.213 120.007 120.200 0.033 0.000 2.452 151 E HA 0.043 4.396 4.350 0.005 0.000 0.261 151 E C 0.461 177.054 176.600 -0.013 0.000 0.987 151 E CA 1.229 57.640 56.400 0.019 0.000 0.926 151 E CB 0.075 29.796 29.700 0.035 0.000 0.934 151 E HN 0.807 nan 8.360 nan 0.000 0.452 152 G N 3.961 112.740 108.800 -0.035 0.000 2.284 152 G HA2 -0.231 3.732 3.960 0.005 0.000 0.230 152 G HA3 -0.231 3.732 3.960 0.005 0.000 0.230 152 G C -0.076 174.765 174.900 -0.098 0.000 1.021 152 G CA 0.102 45.168 45.100 -0.057 0.000 0.619 152 G HN 0.655 nan 8.290 nan 0.000 0.510 153 D N 1.540 121.879 120.400 -0.100 0.000 2.400 153 D HA 0.497 5.140 4.640 0.005 0.000 0.238 153 D C 0.641 176.839 176.300 -0.171 0.000 1.157 153 D CA 0.648 54.566 54.000 -0.136 0.000 0.889 153 D CB 0.594 41.317 40.800 -0.130 0.000 1.199 153 D HN 0.436 nan 8.370 nan 0.000 0.436 154 K N 1.082 121.356 120.400 -0.210 0.000 2.371 154 K HA 0.501 4.824 4.320 0.005 0.000 0.251 154 K C -1.147 175.437 176.600 -0.027 0.000 0.934 154 K CA -0.955 55.211 56.287 -0.203 0.000 0.798 154 K CB 1.904 34.025 32.500 -0.632 0.000 1.204 154 K HN 0.085 nan 8.250 nan 0.000 0.427 155 L N 3.826 125.153 121.223 0.173 0.000 2.362 155 L HA 0.591 4.934 4.340 0.005 0.000 0.275 155 L C -0.456 176.665 176.870 0.418 0.000 0.998 155 L CA -0.454 54.528 54.840 0.236 0.000 0.820 155 L CB 1.545 43.721 42.059 0.194 0.000 1.270 155 L HN 0.744 nan 8.230 nan 0.000 0.415 156 M N 1.841 121.562 119.600 0.202 0.000 2.575 156 M HA 0.826 5.309 4.480 0.005 0.000 0.284 156 M C -1.581 174.554 176.300 -0.275 0.000 1.253 156 M CA -0.916 54.389 55.300 0.008 0.000 0.861 156 M CB 2.338 34.872 32.600 -0.110 0.000 1.733 156 M HN 0.047 nan 8.290 nan 0.000 0.462 157 V N 2.726 122.432 119.914 -0.346 0.000 2.398 157 V HA 0.503 4.626 4.120 0.005 0.000 0.286 157 V C -0.591 175.411 176.094 -0.154 0.000 1.026 157 V CA -0.566 61.524 62.300 -0.349 0.000 0.868 157 V CB 1.448 33.058 31.823 -0.356 0.000 0.982 157 V HN 0.895 nan 8.190 nan 0.000 0.443 158 N N 2.987 121.594 118.700 -0.155 0.000 2.319 158 N HA 0.737 5.480 4.740 0.005 0.000 0.305 158 N C -0.741 174.679 175.510 -0.150 0.000 1.103 158 N CA -0.354 52.639 53.050 -0.095 0.000 0.815 158 N CB 2.901 41.380 38.487 -0.013 0.000 1.288 158 N HN 0.539 nan 8.380 nan 0.000 0.493 159 V N -1.713 118.163 119.914 -0.062 0.000 3.126 159 V HA 0.505 4.628 4.120 0.005 0.000 0.314 159 V C 1.228 177.387 176.094 0.109 0.000 1.138 159 V CA -0.714 61.577 62.300 -0.014 0.000 1.034 159 V CB 1.449 33.317 31.823 0.076 0.000 1.075 159 V HN 0.767 nan 8.190 nan 0.000 0.442 160 S N -0.639 115.147 115.700 0.144 0.000 2.414 160 S HA 0.061 4.534 4.470 0.005 0.000 0.227 160 S C 0.478 175.224 174.600 0.244 0.000 1.022 160 S CA 1.186 59.569 58.200 0.304 0.000 0.958 160 S CB -0.219 63.082 63.200 0.167 0.000 0.797 160 S HN 1.003 nan 8.310 nan 0.000 0.493 161 D N -0.168 120.371 120.400 0.233 0.000 2.470 161 D HA 0.300 4.943 4.640 0.005 0.000 0.233 161 D C 0.665 177.048 176.300 0.138 0.000 1.372 161 D CA -0.546 53.553 54.000 0.166 0.000 0.994 161 D CB 0.949 41.853 40.800 0.173 0.000 1.377 161 D HN -0.030 nan 8.370 nan 0.000 0.586 162 I N 1.925 122.521 120.570 0.042 0.000 2.264 162 I HA -0.233 3.940 4.170 0.005 0.000 0.248 162 I C 2.276 178.386 176.117 -0.012 0.000 1.111 162 I CA 1.262 62.548 61.300 -0.024 0.000 1.382 162 I CB -1.127 36.833 38.000 -0.067 0.000 1.060 162 I HN 0.422 nan 8.210 nan 0.000 0.418 163 S N 0.424 116.133 115.700 0.015 0.000 2.507 163 S HA -0.048 4.425 4.470 0.005 0.000 0.235 163 S C 1.743 176.371 174.600 0.047 0.000 0.988 163 S CA 0.642 58.855 58.200 0.022 0.000 0.944 163 S CB -0.546 62.667 63.200 0.021 0.000 0.762 163 S HN 0.489 nan 8.310 nan 0.000 0.526 164 L N 1.257 122.538 121.223 0.097 0.000 2.607 164 L HA 0.309 4.652 4.340 0.005 0.000 0.228 164 L C -0.020 176.886 176.870 0.060 0.000 1.123 164 L CA -0.205 54.718 54.840 0.137 0.000 0.890 164 L CB 0.236 42.507 42.059 0.354 0.000 1.103 164 L HN 0.168 nan 8.230 nan 0.000 0.468 165 V N 0.905 120.782 119.914 -0.062 0.000 2.508 165 V HA 0.019 4.142 4.120 0.005 0.000 0.281 165 V C 0.155 176.156 176.094 -0.154 0.000 1.041 165 V CA -0.319 61.827 62.300 -0.256 0.000 1.016 165 V CB 1.221 32.865 31.823 -0.299 0.000 0.984 165 V HN 0.073 nan 8.190 nan 0.000 0.478 166 D N 4.348 124.613 120.400 -0.226 0.000 2.338 166 D HA 0.083 4.726 4.640 0.005 0.000 0.255 166 D C 0.283 176.436 176.300 -0.244 0.000 1.237 166 D CA -0.191 53.649 54.000 -0.266 0.000 0.883 166 D CB 0.828 41.489 40.800 -0.231 0.000 1.087 166 D HN 0.641 nan 8.370 nan 0.000 0.485 167 Y N 1.117 121.327 120.300 -0.149 0.000 2.467 167 Y HA 0.272 4.825 4.550 0.004 0.000 0.250 167 Y C 1.658 177.506 175.900 -0.086 0.000 1.155 167 Y CA -0.453 57.561 58.100 -0.143 0.000 1.249 167 Y CB -0.192 38.165 38.460 -0.173 0.000 1.146 167 Y HN 0.110 nan 8.280 nan 0.000 0.524 168 T N 0.387 114.591 114.554 -0.584 0.000 2.788 168 T HA -0.028 4.325 4.350 0.005 0.000 0.268 168 T C 0.446 175.080 174.700 -0.109 0.000 1.044 168 T CA 1.455 63.339 62.100 -0.361 0.000 1.139 168 T CB -0.081 68.552 68.868 -0.392 0.000 0.867 168 T HN 0.109 nan 8.240 nan 0.000 0.454 169 K N 0.945 121.307 120.400 -0.063 0.000 2.464 169 K HA 0.229 4.552 4.320 0.005 0.000 0.253 169 K C 0.732 177.386 176.600 0.090 0.000 0.933 169 K CA -0.389 55.908 56.287 0.016 0.000 0.801 169 K CB 1.981 34.483 32.500 0.004 0.000 1.271 169 K HN 0.325 nan 8.250 nan 0.000 0.430 170 E N 0.560 120.832 120.200 0.119 0.000 2.265 170 E HA -0.214 4.139 4.350 0.005 0.000 0.196 170 E C 0.320 177.075 176.600 0.258 0.000 0.996 170 E CA 1.659 58.170 56.400 0.185 0.000 0.832 170 E CB 0.020 29.814 29.700 0.157 0.000 0.756 170 E HN 0.532 nan 8.360 nan 0.000 0.491 171 D N 0.870 121.393 120.400 0.205 0.000 2.349 171 D HA -0.034 4.609 4.640 0.005 0.000 0.215 171 D C 1.421 177.948 176.300 0.378 0.000 1.016 171 D CA 0.302 54.445 54.000 0.238 0.000 0.870 171 D CB 0.070 40.944 40.800 0.124 0.000 0.917 171 D HN 0.181 nan 8.370 nan 0.000 0.524 172 K N -0.613 119.968 120.400 0.302 0.000 2.276 172 K HA 0.128 4.451 4.320 0.005 0.000 0.198 172 K C -0.040 176.663 176.600 0.171 0.000 1.052 172 K CA 0.591 57.017 56.287 0.231 0.000 0.984 172 K CB 0.737 33.281 32.500 0.075 0.000 0.836 172 K HN -0.028 nan 8.250 nan 0.000 0.490 173 T N 1.721 116.397 114.554 0.204 0.000 2.937 173 T HA 0.483 4.836 4.350 0.005 0.000 0.297 173 T C -1.003 173.912 174.700 0.358 0.000 0.991 173 T CA -0.709 61.435 62.100 0.074 0.000 0.990 173 T CB 0.689 69.558 68.868 0.003 0.000 0.991 173 T HN 0.076 nan 8.240 nan 0.000 0.440 174 F N 1.252 121.400 119.950 0.330 0.000 2.745 174 F HA 0.917 5.447 4.527 0.006 0.000 0.316 174 F C -2.031 173.660 175.800 -0.182 0.000 1.155 174 F CA -1.777 56.285 58.000 0.103 0.000 0.937 174 F CB 1.360 40.397 39.000 0.062 0.000 1.361 174 F HN 0.452 nan 8.300 nan 0.000 0.472 175 F N 0.530 120.114 119.950 -0.610 0.000 2.622 175 F HA 0.819 5.350 4.527 0.006 0.000 0.318 175 F C -0.887 174.412 175.800 -0.835 0.000 1.135 175 F CA -0.971 56.525 58.000 -0.840 0.000 1.015 175 F CB 1.743 39.861 39.000 -1.470 0.000 1.275 175 F HN 1.035 nan 8.300 nan 0.000 0.457 176 G N 2.181 110.251 108.800 -1.217 0.000 2.682 176 G HA2 0.948 4.911 3.960 0.005 0.000 0.290 176 G HA3 0.948 4.911 3.960 0.005 0.000 0.290 176 G C -2.317 171.989 174.900 -0.991 0.000 1.425 176 G CA -0.438 43.932 45.100 -1.216 0.000 0.807 176 G HN 1.480 nan 8.290 nan 0.000 0.482 177 A N -0.687 121.912 122.820 -0.369 0.000 2.594 177 A HA 0.863 5.186 4.320 0.005 0.000 0.296 177 A C -1.465 176.303 177.584 0.307 0.000 1.061 177 A CA -0.644 51.351 52.037 -0.070 0.000 0.689 177 A CB 0.999 19.884 19.000 -0.191 0.000 1.280 177 A HN 2.088 nan 8.150 nan 0.000 0.406 178 F N -0.010 120.137 119.950 0.328 0.000 2.608 178 F HA 0.721 5.252 4.527 0.006 0.000 0.309 178 F C -1.116 174.754 175.800 0.117 0.000 1.103 178 F CA -1.276 56.882 58.000 0.263 0.000 0.954 178 F CB 1.163 40.300 39.000 0.228 0.000 1.267 178 F HN 0.537 nan 8.300 nan 0.000 0.444 179 L N 3.720 124.926 121.223 -0.029 0.000 2.410 179 L HA 0.394 4.737 4.340 0.005 0.000 0.273 179 L C -0.433 176.387 176.870 -0.083 0.000 1.152 179 L CA -0.111 54.383 54.840 -0.577 0.000 0.855 179 L CB 0.263 41.972 42.059 -0.583 0.000 1.129 179 L HN 0.681 nan 8.230 nan 0.000 0.463 180 L N 0.000 121.162 121.223 -0.101 0.000 2.949 180 L HA 0.000 4.343 4.340 0.005 0.000 0.249 180 L CA 0.000 54.871 54.840 0.053 0.000 0.813 180 L CB 0.000 42.081 42.059 0.037 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502