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 2dxb_1_N DATA FIRST_RESID 3 DATA SEQUENCE SSIREEVHRH LGTVALMQPA LHQQTHAPAP TEITHTLFRA YTRVPHDVGG DATA SEQUENCE EADVPIEYHE KEEEIWELNT FATCECLAWR GVWTAEERRR KQNCDVGQTV DATA SEQUENCE YLGMPYYGRW LLTAARILVD KQFVTLTELH NKIVEMRERV ASGQGLGEYL DATA SEQUENCE PP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.612 174.600 0.020 0.000 1.055 3 S CA 0.000 58.212 58.200 0.020 0.000 1.107 3 S CB 0.000 63.212 63.200 0.020 0.000 0.593 4 S N 3.100 118.806 115.700 0.010 0.000 2.368 4 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 4 S C 1.689 176.289 174.600 0.001 0.000 1.029 4 S CA 1.801 60.005 58.200 0.007 0.000 0.988 4 S CB -0.478 62.723 63.200 0.002 0.000 0.838 4 S HN 0.646 nan 8.310 nan 0.000 0.462 5 I N 1.909 122.473 120.570 -0.010 0.000 2.202 5 I HA -0.042 4.128 4.170 -0.000 0.000 0.242 5 I C 2.608 178.700 176.117 -0.042 0.000 1.091 5 I CA 1.059 62.342 61.300 -0.028 0.000 1.368 5 I CB -0.554 37.425 38.000 -0.034 0.000 1.058 5 I HN 0.125 nan 8.210 nan 0.000 0.410 6 R N 0.833 121.318 120.500 -0.025 0.000 2.105 6 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 6 R C 2.130 178.437 176.300 0.010 0.000 1.135 6 R CA 1.265 57.342 56.100 -0.039 0.000 0.967 6 R CB -0.861 29.471 30.300 0.053 0.000 0.861 6 R HN 0.537 nan 8.270 nan 0.000 0.442 7 E N 0.321 120.560 120.200 0.065 0.000 2.077 7 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 7 E C 1.929 178.564 176.600 0.058 0.000 0.989 7 E CA 1.077 57.533 56.400 0.094 0.000 0.800 7 E CB -0.065 29.670 29.700 0.058 0.000 0.746 7 E HN 0.447 nan 8.360 nan 0.000 0.452 8 E N 0.489 120.697 120.200 0.014 0.000 2.106 8 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 8 E C 2.100 178.700 176.600 -0.001 0.000 0.984 8 E CA 0.789 57.195 56.400 0.009 0.000 0.806 8 E CB 0.218 29.910 29.700 -0.014 0.000 0.750 8 E HN 0.021 nan 8.360 nan 0.000 0.458 9 V N 1.198 121.061 119.914 -0.085 0.000 2.255 9 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 9 V C 2.233 178.256 176.094 -0.117 0.000 1.051 9 V CA 2.103 64.312 62.300 -0.153 0.000 1.018 9 V CB -0.666 30.968 31.823 -0.315 0.000 0.641 9 V HN 0.443 nan 8.190 nan 0.000 0.445 10 H N -0.317 118.781 119.070 0.046 0.000 2.423 10 H HA -0.085 4.471 4.556 -0.000 0.000 0.297 10 H C 2.447 177.796 175.328 0.036 0.000 1.075 10 H CA 1.732 57.801 56.048 0.035 0.000 1.342 10 H CB -0.168 29.602 29.762 0.013 0.000 1.395 10 H HN 0.338 nan 8.280 nan 0.000 0.530 11 R N 0.060 120.641 120.500 0.136 0.000 2.092 11 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 11 R C 2.223 178.572 176.300 0.082 0.000 1.119 11 R CA 1.374 57.527 56.100 0.089 0.000 0.970 11 R CB -0.129 30.213 30.300 0.070 0.000 0.864 11 R HN 0.330 nan 8.270 nan 0.000 0.440 12 H N 0.393 119.464 119.070 0.002 0.000 2.293 12 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 12 H C 1.922 177.250 175.328 0.000 0.000 1.082 12 H CA 2.075 58.118 56.048 -0.008 0.000 1.308 12 H CB -0.246 29.500 29.762 -0.027 0.000 1.375 12 H HN 0.137 nan 8.280 nan 0.000 0.495 13 L N -0.568 120.677 121.223 0.035 0.000 2.127 13 L HA -0.131 4.208 4.340 -0.000 0.000 0.211 13 L C 2.685 179.528 176.870 -0.044 0.000 1.089 13 L CA 1.188 56.023 54.840 -0.010 0.000 0.757 13 L CB -0.576 41.528 42.059 0.076 0.000 0.899 13 L HN 0.515 nan 8.230 nan 0.000 0.434 14 G N -1.320 107.469 108.800 -0.018 0.000 2.426 14 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.214 14 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.214 14 G C 1.572 176.438 174.900 -0.056 0.000 1.156 14 G CA 0.856 45.942 45.100 -0.024 0.000 0.802 14 G HN 0.244 nan 8.290 nan 0.000 0.534 15 T N 1.503 116.007 114.554 -0.083 0.000 2.777 15 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 15 T C 2.697 177.320 174.700 -0.130 0.000 1.040 15 T CA 1.683 63.727 62.100 -0.094 0.000 1.141 15 T CB -0.410 68.408 68.868 -0.084 0.000 0.868 15 T HN 0.300 nan 8.240 nan 0.000 0.444 16 V N 0.913 120.695 119.914 -0.220 0.000 2.720 16 V HA -0.015 4.105 4.120 -0.000 0.000 0.256 16 V C 2.618 178.652 176.094 -0.100 0.000 1.082 16 V CA 1.331 63.518 62.300 -0.188 0.000 1.101 16 V CB -1.591 30.081 31.823 -0.251 0.000 0.693 16 V HN 0.424 nan 8.190 nan 0.000 0.479 17 A N 0.770 123.542 122.820 -0.080 0.000 2.019 17 A HA -0.008 4.311 4.320 -0.000 0.000 0.219 17 A C 2.188 179.750 177.584 -0.037 0.000 1.164 17 A CA 1.966 53.974 52.037 -0.047 0.000 0.644 17 A CB -0.645 18.334 19.000 -0.035 0.000 0.805 17 A HN 0.612 nan 8.150 nan 0.000 0.449 18 L N -1.514 119.683 121.223 -0.043 0.000 2.201 18 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 18 L C 2.188 179.037 176.870 -0.035 0.000 1.105 18 L CA 1.013 55.833 54.840 -0.035 0.000 0.775 18 L CB -0.354 41.685 42.059 -0.035 0.000 0.913 18 L HN 0.416 nan 8.230 nan 0.000 0.440 19 M N -0.990 118.586 119.600 -0.040 0.000 2.431 19 M HA 0.054 4.534 4.480 -0.000 0.000 0.237 19 M C 0.479 176.765 176.300 -0.024 0.000 1.130 19 M CA -0.201 55.079 55.300 -0.033 0.000 1.002 19 M CB 0.160 32.739 32.600 -0.035 0.000 1.524 19 M HN -0.001 nan 8.290 nan 0.000 0.482 20 Q N 3.125 122.911 119.800 -0.022 0.000 2.264 20 Q HA 0.086 4.425 4.340 -0.000 0.000 0.296 20 Q C -2.246 173.752 176.000 -0.004 0.000 1.103 20 Q CA -0.673 55.123 55.803 -0.012 0.000 0.967 20 Q CB 0.043 28.776 28.738 -0.008 0.000 1.090 20 Q HN 0.079 nan 8.270 nan 0.000 0.379 21 P HA 0.340 nan 4.420 nan 0.000 0.268 21 P C -1.481 175.830 177.300 0.018 0.000 1.208 21 P CA 0.082 63.186 63.100 0.007 0.000 0.777 21 P CB 0.970 32.675 31.700 0.008 0.000 0.875 22 A N 1.319 124.157 122.820 0.030 0.000 2.586 22 A HA 0.521 4.841 4.320 -0.000 0.000 0.291 22 A C -1.711 175.913 177.584 0.066 0.000 1.062 22 A CA -0.687 51.379 52.037 0.049 0.000 0.666 22 A CB 0.652 19.692 19.000 0.067 0.000 1.281 22 A HN 0.396 nan 8.150 nan 0.000 0.421 23 L N 2.150 123.413 121.223 0.065 0.000 2.270 23 L HA 0.338 4.678 4.340 -0.000 0.000 0.286 23 L C -0.285 176.641 176.870 0.092 0.000 1.059 23 L CA -0.371 54.509 54.840 0.067 0.000 0.839 23 L CB 0.558 42.640 42.059 0.038 0.000 1.221 23 L HN 0.824 nan 8.230 nan 0.000 0.431 24 H N 3.802 122.882 119.070 0.016 0.000 2.690 24 H HA 0.165 4.721 4.556 -0.000 0.000 0.289 24 H C -0.334 175.008 175.328 0.023 0.000 1.089 24 H CA -0.084 55.974 56.048 0.017 0.000 1.299 24 H CB 0.756 30.529 29.762 0.017 0.000 1.405 24 H HN 0.505 nan 8.280 nan 0.000 0.463 25 Q N 5.143 124.812 119.800 -0.219 0.000 2.431 25 Q HA 0.189 4.529 4.340 -0.000 0.000 0.249 25 Q C -0.709 175.154 176.000 -0.229 0.000 1.025 25 Q CA -0.828 54.891 55.803 -0.140 0.000 0.835 25 Q CB 0.621 29.319 28.738 -0.067 0.000 1.207 25 Q HN 0.742 nan 8.270 nan 0.000 0.490 26 Q N 1.766 121.474 119.800 -0.155 0.000 2.337 26 Q HA 0.129 4.469 4.340 -0.000 0.000 0.270 26 Q C -0.269 175.601 176.000 -0.216 0.000 1.002 26 Q CA 0.312 56.003 55.803 -0.185 0.000 0.888 26 Q CB 0.843 29.575 28.738 -0.010 0.000 1.222 26 Q HN 0.572 nan 8.270 nan 0.000 0.400 27 T N -0.667 113.692 114.554 -0.324 0.000 2.771 27 T HA 0.314 4.664 4.350 -0.000 0.000 0.281 27 T C -0.393 174.039 174.700 -0.448 0.000 0.982 27 T CA -0.856 61.098 62.100 -0.243 0.000 0.978 27 T CB 0.723 69.532 68.868 -0.098 0.000 0.930 27 T HN 0.505 nan 8.240 nan 0.000 0.447 28 H N 2.555 121.619 119.070 -0.009 0.000 2.348 28 H HA 0.503 5.059 4.556 -0.000 0.000 0.232 28 H C 0.802 176.116 175.328 -0.023 0.000 1.419 28 H CA -0.172 55.869 56.048 -0.012 0.000 1.416 28 H CB 0.392 30.153 29.762 -0.002 0.000 1.510 28 H HN 1.162 nan 8.280 nan 0.000 0.507 29 A N 2.955 125.781 122.820 0.011 0.000 2.362 29 A HA -0.156 4.164 4.320 -0.000 0.000 0.290 29 A C -1.782 175.802 177.584 0.000 0.000 1.441 29 A CA -0.263 51.765 52.037 -0.015 0.000 0.743 29 A CB -1.520 17.483 19.000 0.005 0.000 1.125 29 A HN 0.455 nan 8.150 nan 0.000 0.378 30 P HA 0.493 nan 4.420 nan 0.000 0.272 30 P C 0.392 177.695 177.300 0.004 0.000 1.230 30 P CA 0.345 63.450 63.100 0.009 0.000 0.788 30 P CB 0.729 32.436 31.700 0.012 0.000 0.949 31 A N 3.091 125.921 122.820 0.016 0.000 2.406 31 A HA 0.249 4.569 4.320 -0.000 0.000 0.243 31 A C -1.241 176.355 177.584 0.021 0.000 1.082 31 A CA -0.922 51.124 52.037 0.015 0.000 0.786 31 A CB -1.091 17.919 19.000 0.017 0.000 1.029 31 A HN 0.389 nan 8.150 nan 0.000 0.495 32 P HA -0.143 nan 4.420 nan 0.000 0.218 32 P C 1.427 178.749 177.300 0.036 0.000 1.148 32 P CA 2.077 65.197 63.100 0.033 0.000 0.822 32 P CB -0.117 31.598 31.700 0.025 0.000 0.784 33 T N -3.718 110.852 114.554 0.028 0.000 3.098 33 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 33 T C 1.349 176.071 174.700 0.036 0.000 1.145 33 T CA 0.857 62.973 62.100 0.027 0.000 1.092 33 T CB -0.643 68.237 68.868 0.020 0.000 0.908 33 T HN 0.242 nan 8.240 nan 0.000 0.526 34 E N 0.142 120.367 120.200 0.043 0.000 2.474 34 E HA 0.206 4.556 4.350 -0.000 0.000 0.195 34 E C -0.221 176.424 176.600 0.075 0.000 1.039 34 E CA -0.189 56.242 56.400 0.051 0.000 0.881 34 E CB 0.376 30.103 29.700 0.045 0.000 0.970 34 E HN 0.448 nan 8.360 nan 0.000 0.486 35 I N 2.786 123.408 120.570 0.087 0.000 2.307 35 I HA 0.083 4.253 4.170 -0.000 0.000 0.289 35 I C 0.862 177.054 176.117 0.126 0.000 1.021 35 I CA -0.182 61.199 61.300 0.134 0.000 1.224 35 I CB 0.403 38.505 38.000 0.170 0.000 1.376 35 I HN -0.048 nan 8.210 nan 0.000 0.470 36 T N 1.923 116.552 114.554 0.124 0.000 2.788 36 T HA 0.139 4.489 4.350 -0.000 0.000 0.280 36 T C 1.387 176.177 174.700 0.151 0.000 0.984 36 T CA -0.179 61.991 62.100 0.115 0.000 0.972 36 T CB 1.261 70.186 68.868 0.096 0.000 1.039 36 T HN 0.618 nan 8.240 nan 0.000 0.530 37 H N 0.334 119.446 119.070 0.069 0.000 2.387 37 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 37 H C 1.712 177.123 175.328 0.138 0.000 1.090 37 H CA 2.104 58.203 56.048 0.085 0.000 1.332 37 H CB -0.497 29.281 29.762 0.026 0.000 1.386 37 H HN 0.737 nan 8.280 nan 0.000 0.516 38 T N 1.567 116.169 114.554 0.081 0.000 2.746 38 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 38 T C 2.432 177.112 174.700 -0.033 0.000 1.039 38 T CA 1.231 63.343 62.100 0.021 0.000 1.142 38 T CB -0.209 68.693 68.868 0.057 0.000 0.866 38 T HN 0.242 nan 8.240 nan 0.000 0.444 39 L N -0.319 120.917 121.223 0.021 0.000 2.093 39 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 39 L C 2.249 179.174 176.870 0.091 0.000 1.085 39 L CA 1.088 55.933 54.840 0.009 0.000 0.755 39 L CB -0.509 41.625 42.059 0.125 0.000 0.904 39 L HN 0.201 nan 8.230 nan 0.000 0.435 40 F N 0.962 120.909 119.950 -0.005 0.000 2.095 40 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 40 F C 2.831 178.588 175.800 -0.071 0.000 1.104 40 F CA 1.736 59.736 58.000 -0.001 0.000 1.232 40 F CB -0.153 38.806 39.000 -0.069 0.000 0.987 40 F HN -0.120 nan 8.300 nan 0.000 0.475 41 R N 0.172 120.646 120.500 -0.044 0.000 2.092 41 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 41 R C 2.309 178.525 176.300 -0.141 0.000 1.119 41 R CA 1.182 57.213 56.100 -0.114 0.000 0.970 41 R CB -0.539 29.672 30.300 -0.149 0.000 0.864 41 R HN 0.359 nan 8.270 nan 0.000 0.440 42 A N -0.163 122.560 122.820 -0.163 0.000 1.898 42 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 42 A C 1.881 179.316 177.584 -0.248 0.000 1.181 42 A CA 1.093 52.998 52.037 -0.220 0.000 0.620 42 A CB -0.731 18.086 19.000 -0.305 0.000 0.819 42 A HN 0.503 nan 8.150 nan 0.000 0.442 43 Y N 0.612 120.810 120.300 -0.170 0.000 2.263 43 Y HA -0.132 4.418 4.550 -0.000 0.000 0.292 43 Y C 2.744 178.499 175.900 -0.243 0.000 1.130 43 Y CA 1.499 59.485 58.100 -0.191 0.000 1.179 43 Y CB -0.094 38.243 38.460 -0.205 0.000 0.998 43 Y HN 0.461 nan 8.280 nan 0.000 0.532 44 T N -0.640 113.794 114.554 -0.200 0.000 3.219 44 T HA 0.087 4.437 4.350 -0.000 0.000 0.249 44 T C 0.586 175.197 174.700 -0.149 0.000 1.099 44 T CA -0.598 61.355 62.100 -0.244 0.000 0.988 44 T CB -0.604 67.996 68.868 -0.448 0.000 0.999 44 T HN 0.229 nan 8.240 nan 0.000 0.550 45 R N 0.611 121.041 120.500 -0.116 0.000 2.827 45 R HA 0.369 4.709 4.340 -0.000 0.000 0.269 45 R C -0.817 175.429 176.300 -0.090 0.000 1.048 45 R CA -0.659 55.391 56.100 -0.084 0.000 1.173 45 R CB 0.151 30.405 30.300 -0.076 0.000 1.070 45 R HN 0.052 nan 8.270 nan 0.000 0.498 46 V N 3.208 123.080 119.914 -0.070 0.000 2.348 46 V HA 0.136 4.256 4.120 -0.000 0.000 0.270 46 V C -1.550 174.473 176.094 -0.119 0.000 1.037 46 V CA -1.807 60.419 62.300 -0.124 0.000 0.872 46 V CB 1.168 32.947 31.823 -0.073 0.000 1.002 46 V HN 0.777 nan 8.190 nan 0.000 0.464 47 P HA -0.231 nan 4.420 nan 0.000 0.218 47 P C 1.416 178.449 177.300 -0.446 0.000 1.152 47 P CA 1.921 64.793 63.100 -0.380 0.000 0.857 47 P CB -0.086 31.262 31.700 -0.586 0.000 0.787 48 H N -2.766 115.978 119.070 -0.545 0.000 2.524 48 H HA 0.031 4.587 4.556 -0.000 0.000 0.282 48 H C 0.492 175.783 175.328 -0.062 0.000 1.016 48 H CA -0.019 55.856 56.048 -0.288 0.000 1.270 48 H CB -0.413 29.247 29.762 -0.170 0.000 1.394 48 H HN -0.016 nan 8.280 nan 0.000 0.568 49 D N 2.261 122.743 120.400 0.138 0.000 2.551 49 D HA -0.005 4.635 4.640 -0.000 0.000 0.223 49 D C 1.225 177.536 176.300 0.018 0.000 1.144 49 D CA -0.153 53.841 54.000 -0.009 0.000 1.025 49 D CB 0.713 41.531 40.800 0.031 0.000 1.085 49 D HN 0.412 nan 8.370 nan 0.000 0.506 50 V N 1.064 120.997 119.914 0.033 0.000 3.578 50 V HA 0.465 4.585 4.120 -0.000 0.000 0.290 50 V C 1.136 177.246 176.094 0.028 0.000 1.376 50 V CA 0.057 62.388 62.300 0.053 0.000 1.083 50 V CB -0.174 31.713 31.823 0.106 0.000 0.911 50 V HN 0.329 nan 8.190 nan 0.000 0.433 51 G N 0.576 109.379 108.800 0.005 0.000 2.272 51 G HA2 0.425 4.385 3.960 -0.000 0.000 0.247 51 G HA3 0.425 4.385 3.960 -0.000 0.000 0.247 51 G C 1.180 176.082 174.900 0.003 0.000 1.272 51 G CA 0.622 45.722 45.100 0.000 0.000 0.921 51 G HN 1.615 nan 8.290 nan 0.000 0.495 52 G N 1.780 110.585 108.800 0.008 0.000 2.232 52 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.226 52 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.226 52 G C 0.326 175.233 174.900 0.011 0.000 0.996 52 G CA 0.254 45.359 45.100 0.008 0.000 0.626 52 G HN 0.775 nan 8.290 nan 0.000 0.509 53 E N 1.076 121.286 120.200 0.016 0.000 2.392 53 E HA 0.510 4.860 4.350 -0.000 0.000 0.264 53 E C 0.849 177.460 176.600 0.019 0.000 1.024 53 E CA 0.130 56.541 56.400 0.017 0.000 0.903 53 E CB 0.924 30.639 29.700 0.025 0.000 0.963 53 E HN 0.696 nan 8.360 nan 0.000 0.432 54 A N 3.306 126.135 122.820 0.015 0.000 2.425 54 A HA 0.175 4.495 4.320 -0.000 0.000 0.249 54 A C -0.125 177.469 177.584 0.017 0.000 1.084 54 A CA 0.067 52.112 52.037 0.014 0.000 0.781 54 A CB 0.480 19.486 19.000 0.010 0.000 1.019 54 A HN 0.618 nan 8.150 nan 0.000 0.490 55 D N -0.243 120.167 120.400 0.016 0.000 2.615 55 D HA 0.448 5.087 4.640 -0.000 0.000 0.267 55 D C -0.566 175.737 176.300 0.005 0.000 1.236 55 D CA 0.026 54.035 54.000 0.015 0.000 0.839 55 D CB 2.088 42.904 40.800 0.026 0.000 1.380 55 D HN 0.681 nan 8.370 nan 0.000 0.433 56 V N -0.841 119.070 119.914 -0.005 0.000 3.262 56 V HA 0.816 4.936 4.120 -0.000 0.000 0.313 56 V C -2.395 173.673 176.094 -0.045 0.000 1.070 56 V CA -1.270 61.018 62.300 -0.020 0.000 1.049 56 V CB 0.598 32.408 31.823 -0.022 0.000 1.157 56 V HN 0.435 nan 8.190 nan 0.000 0.454 57 P HA 0.583 nan 4.420 nan 0.000 0.284 57 P C -0.933 176.268 177.300 -0.165 0.000 1.253 57 P CA -0.298 62.735 63.100 -0.112 0.000 0.800 57 P CB 0.842 32.495 31.700 -0.079 0.000 0.961 58 I N -1.730 118.653 120.570 -0.313 0.000 2.865 58 I HA 0.468 4.638 4.170 -0.000 0.000 0.302 58 I C -0.590 175.258 176.117 -0.448 0.000 1.140 58 I CA -1.535 59.580 61.300 -0.309 0.000 1.021 58 I CB 1.991 39.839 38.000 -0.253 0.000 1.233 58 I HN 0.346 nan 8.210 nan 0.000 0.427 59 E N 4.118 124.171 120.200 -0.245 0.000 2.029 59 E HA 0.174 4.524 4.350 -0.000 0.000 0.276 59 E C -1.201 175.340 176.600 -0.098 0.000 1.163 59 E CA -0.397 55.900 56.400 -0.172 0.000 0.909 59 E CB 0.165 29.815 29.700 -0.084 0.000 1.046 59 E HN 0.435 nan 8.360 nan 0.000 0.406 60 Y N 4.401 124.703 120.300 0.003 0.000 2.712 60 Y HA -0.037 4.513 4.550 -0.000 0.000 0.333 60 Y C 0.922 176.821 175.900 -0.002 0.000 1.225 60 Y CA 0.300 58.375 58.100 -0.041 0.000 1.499 60 Y CB 0.290 38.701 38.460 -0.081 0.000 1.288 60 Y HN 0.474 nan 8.280 nan 0.000 0.575 61 H N 0.547 119.696 119.070 0.131 0.000 2.894 61 H HA 0.560 5.116 4.556 -0.000 0.000 0.368 61 H C -0.916 174.421 175.328 0.013 0.000 1.181 61 H CA -1.143 54.933 56.048 0.046 0.000 1.146 61 H CB 1.527 31.298 29.762 0.016 0.000 1.839 61 H HN 0.483 nan 8.280 nan 0.000 0.557 62 E N 0.882 121.137 120.200 0.093 0.000 2.280 62 E HA 0.336 4.686 4.350 -0.000 0.000 0.261 62 E C -0.594 176.076 176.600 0.116 0.000 1.088 62 E CA -0.790 55.617 56.400 0.012 0.000 0.915 62 E CB 2.274 31.977 29.700 0.004 0.000 1.141 62 E HN 0.543 nan 8.360 nan 0.000 0.433 63 K N 1.070 121.492 120.400 0.036 0.000 2.513 63 K HA 0.202 4.522 4.320 -0.000 0.000 0.251 63 K C -0.845 175.753 176.600 -0.004 0.000 0.939 63 K CA -0.371 55.952 56.287 0.060 0.000 0.793 63 K CB 1.480 34.023 32.500 0.073 0.000 1.241 63 K HN 0.333 nan 8.250 nan 0.000 0.431 64 E N 1.848 122.047 120.200 -0.002 0.000 2.418 64 E HA -0.055 4.295 4.350 -0.000 0.000 0.261 64 E C -0.551 176.017 176.600 -0.053 0.000 1.070 64 E CA 0.128 56.512 56.400 -0.027 0.000 0.931 64 E CB 0.882 30.573 29.700 -0.015 0.000 0.954 64 E HN 0.421 nan 8.360 nan 0.000 0.439 65 E N 2.261 122.412 120.200 -0.081 0.000 2.259 65 E HA 0.003 4.353 4.350 -0.000 0.000 0.281 65 E C -0.475 176.031 176.600 -0.156 0.000 1.027 65 E CA -0.429 55.889 56.400 -0.137 0.000 0.838 65 E CB 0.689 30.300 29.700 -0.149 0.000 1.066 65 E HN 0.295 nan 8.360 nan 0.000 0.401 66 E N 4.051 124.093 120.200 -0.263 0.000 2.373 66 E HA 0.023 4.373 4.350 -0.000 0.000 0.263 66 E C 1.315 177.783 176.600 -0.220 0.000 1.073 66 E CA -0.334 55.916 56.400 -0.250 0.000 0.894 66 E CB 0.898 30.291 29.700 -0.511 0.000 1.008 66 E HN 0.589 nan 8.360 nan 0.000 0.420 67 I N 1.514 122.089 120.570 0.008 0.000 2.226 67 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 67 I C 2.390 178.628 176.117 0.202 0.000 1.100 67 I CA 1.333 62.693 61.300 0.099 0.000 1.374 67 I CB -1.036 37.079 38.000 0.192 0.000 1.057 67 I HN 0.741 nan 8.210 nan 0.000 0.413 68 W N 2.099 123.569 121.300 0.283 0.000 2.425 68 W HA -0.100 4.560 4.660 -0.000 0.000 0.277 68 W C 1.755 178.267 176.519 -0.012 0.000 1.231 68 W CA 0.555 58.017 57.345 0.196 0.000 1.248 68 W CB -1.137 28.313 29.460 -0.017 0.000 1.117 68 W HN 0.228 nan 8.180 nan 0.000 0.568 69 E N 1.139 120.829 120.200 -0.850 0.000 2.047 69 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 69 E C 2.259 178.381 176.600 -0.796 0.000 0.987 69 E CA 1.591 57.267 56.400 -1.207 0.000 0.799 69 E CB -0.484 28.406 29.700 -1.350 0.000 0.752 69 E HN 0.137 nan 8.360 nan 0.000 0.449 70 L N 1.704 122.667 121.223 -0.435 0.000 2.046 70 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 70 L C 1.467 178.319 176.870 -0.030 0.000 1.077 70 L CA 1.867 56.591 54.840 -0.194 0.000 0.747 70 L CB -0.505 41.488 42.059 -0.110 0.000 0.896 70 L HN 0.043 nan 8.230 nan 0.000 0.432 71 N N -1.702 117.008 118.700 0.018 0.000 2.188 71 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 71 N C 1.473 177.065 175.510 0.137 0.000 1.018 71 N CA 1.526 54.641 53.050 0.109 0.000 0.858 71 N CB -0.069 38.536 38.487 0.196 0.000 0.989 71 N HN 0.385 nan 8.380 nan 0.000 0.426 72 T N 0.460 115.090 114.554 0.126 0.000 2.777 72 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 72 T C 1.477 176.325 174.700 0.247 0.000 1.040 72 T CA 0.710 62.937 62.100 0.211 0.000 1.141 72 T CB -0.350 68.675 68.868 0.262 0.000 0.868 72 T HN 0.197 nan 8.240 nan 0.000 0.444 73 F N 2.426 122.332 119.950 -0.073 0.000 2.095 73 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 73 F C 2.443 178.344 175.800 0.167 0.000 1.104 73 F CA 0.989 59.006 58.000 0.027 0.000 1.232 73 F CB -0.847 38.061 39.000 -0.153 0.000 0.987 73 F HN 0.141 nan 8.300 nan 0.000 0.475 74 A N -0.711 122.139 122.820 0.050 0.000 1.902 74 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 74 A C 2.218 179.835 177.584 0.055 0.000 1.181 74 A CA 2.267 54.302 52.037 -0.003 0.000 0.623 74 A CB -1.443 17.605 19.000 0.080 0.000 0.818 74 A HN 0.448 nan 8.150 nan 0.000 0.443 75 T N -0.760 113.864 114.554 0.117 0.000 2.708 75 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 75 T C 1.927 176.742 174.700 0.191 0.000 1.037 75 T CA 1.650 63.833 62.100 0.137 0.000 1.146 75 T CB -0.637 68.322 68.868 0.152 0.000 0.865 75 T HN 0.594 nan 8.240 nan 0.000 0.435 76 C N 1.478 120.954 119.300 0.293 0.000 2.429 76 C HA -0.010 4.450 4.460 -0.000 0.000 0.277 76 C C 2.823 178.040 174.990 0.378 0.000 1.262 76 C CA 0.348 59.651 59.018 0.475 0.000 1.733 76 C CB -0.858 27.260 27.740 0.631 0.000 2.010 76 C HN 0.518 nan 8.230 nan 0.000 0.483 77 E N -0.222 120.052 120.200 0.122 0.000 2.152 77 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 77 E C 2.160 178.892 176.600 0.220 0.000 0.983 77 E CA 0.978 57.416 56.400 0.063 0.000 0.818 77 E CB -0.430 29.143 29.700 -0.211 0.000 0.758 77 E HN 0.672 nan 8.360 nan 0.000 0.467 78 C N 0.537 119.973 119.300 0.227 0.000 2.457 78 C HA -0.001 4.459 4.460 -0.000 0.000 0.278 78 C C 2.801 177.901 174.990 0.183 0.000 1.309 78 C CA 0.141 59.333 59.018 0.290 0.000 1.735 78 C CB -1.023 26.824 27.740 0.179 0.000 1.992 78 C HN 0.360 nan 8.230 nan 0.000 0.493 79 L N 0.917 122.234 121.223 0.157 0.000 2.083 79 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 79 L C 2.827 179.825 176.870 0.213 0.000 1.083 79 L CA 1.645 56.505 54.840 0.035 0.000 0.752 79 L CB -0.635 41.335 42.059 -0.148 0.000 0.899 79 L HN 0.353 nan 8.230 nan 0.000 0.433 80 A N -0.748 122.357 122.820 0.474 0.000 1.872 80 A HA -0.241 4.079 4.320 -0.000 0.000 0.214 80 A C 2.001 179.787 177.584 0.337 0.000 1.187 80 A CA 1.044 53.362 52.037 0.469 0.000 0.614 80 A CB -0.988 18.192 19.000 0.301 0.000 0.826 80 A HN 0.606 nan 8.150 nan 0.000 0.442 81 W N 1.383 122.738 121.300 0.092 0.000 2.321 81 W HA -0.155 4.505 4.660 -0.000 0.000 0.306 81 W C 1.222 177.760 176.519 0.031 0.000 1.217 81 W CA 1.846 59.218 57.345 0.045 0.000 1.257 81 W CB -0.246 29.228 29.460 0.023 0.000 1.145 81 W HN 0.146 nan 8.180 nan 0.000 0.509 82 R N 0.329 120.853 120.500 0.040 0.000 2.363 82 R HA 0.206 4.546 4.340 -0.000 0.000 0.236 82 R C 1.484 177.753 176.300 -0.052 0.000 0.966 82 R CA 0.478 56.489 56.100 -0.148 0.000 1.100 82 R CB -1.181 28.945 30.300 -0.290 0.000 1.125 82 R HN 0.300 nan 8.270 nan 0.000 0.514 83 G N 0.288 109.128 108.800 0.067 0.000 2.179 83 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 83 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 83 G C 0.849 175.795 174.900 0.077 0.000 1.010 83 G CA 0.461 45.614 45.100 0.087 0.000 0.736 83 G HN 0.273 nan 8.290 nan 0.000 0.513 84 V N -1.270 118.655 119.914 0.019 0.000 2.591 84 V HA 0.252 4.372 4.120 -0.000 0.000 0.249 84 V C 1.162 177.354 176.094 0.164 0.000 1.053 84 V CA 2.336 64.603 62.300 -0.055 0.000 1.068 84 V CB -0.639 30.962 31.823 -0.370 0.000 0.689 84 V HN 1.057 nan 8.190 nan 0.000 0.462 85 W N -1.372 119.964 121.300 0.059 0.000 2.982 85 W HA 0.580 5.239 4.660 -0.000 0.000 0.344 85 W C -0.625 175.917 176.519 0.039 0.000 1.215 85 W CA -1.082 56.295 57.345 0.053 0.000 1.182 85 W CB -0.059 29.428 29.460 0.044 0.000 1.437 85 W HN -0.082 nan 8.180 nan 0.000 0.570 86 T N -1.762 112.892 114.554 0.167 0.000 2.944 86 T HA 0.613 4.963 4.350 -0.000 0.000 0.284 86 T C 1.020 175.556 174.700 -0.273 0.000 1.010 86 T CA 0.072 62.167 62.100 -0.008 0.000 1.025 86 T CB 1.678 70.549 68.868 0.005 0.000 1.079 86 T HN 1.167 nan 8.240 nan 0.000 0.516 87 A N 0.399 123.071 122.820 -0.247 0.000 1.972 87 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 87 A C 2.263 179.647 177.584 -0.335 0.000 1.169 87 A CA 1.164 52.988 52.037 -0.355 0.000 0.635 87 A CB -0.866 18.024 19.000 -0.182 0.000 0.810 87 A HN 0.854 nan 8.150 nan 0.000 0.446 88 E N -0.132 119.949 120.200 -0.197 0.000 2.110 88 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 88 E C 1.906 178.401 176.600 -0.175 0.000 0.988 88 E CA 1.181 57.492 56.400 -0.148 0.000 0.804 88 E CB -0.264 29.391 29.700 -0.075 0.000 0.745 88 E HN 0.786 nan 8.360 nan 0.000 0.458 89 E N 0.242 120.334 120.200 -0.179 0.000 2.072 89 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 89 E C 2.224 178.670 176.600 -0.256 0.000 0.985 89 E CA 0.676 57.005 56.400 -0.118 0.000 0.801 89 E CB 0.030 29.750 29.700 0.032 0.000 0.750 89 E HN 0.058 nan 8.360 nan 0.000 0.452 90 R N 0.784 120.888 120.500 -0.661 0.000 2.070 90 R HA -0.149 4.191 4.340 -0.000 0.000 0.233 90 R C 2.304 178.285 176.300 -0.533 0.000 1.137 90 R CA 1.535 57.039 56.100 -0.993 0.000 0.945 90 R CB -0.045 29.295 30.300 -1.600 0.000 0.845 90 R HN 0.034 nan 8.270 nan 0.000 0.430 91 R N 0.034 120.272 120.500 -0.436 0.000 2.096 91 R HA -0.168 4.172 4.340 -0.000 0.000 0.240 91 R C 2.562 178.736 176.300 -0.210 0.000 1.139 91 R CA 1.595 57.523 56.100 -0.285 0.000 0.952 91 R CB -0.552 29.645 30.300 -0.171 0.000 0.854 91 R HN 0.236 nan 8.270 nan 0.000 0.436 92 R N 1.919 122.309 120.500 -0.183 0.000 2.083 92 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 92 R C 1.693 177.904 176.300 -0.147 0.000 1.137 92 R CA 1.817 57.816 56.100 -0.167 0.000 0.951 92 R CB -0.086 30.147 30.300 -0.113 0.000 0.851 92 R HN 0.219 nan 8.270 nan 0.000 0.434 93 K N 0.081 120.420 120.400 -0.102 0.000 2.103 93 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 93 K C 2.246 178.820 176.600 -0.043 0.000 1.052 93 K CA 1.380 57.646 56.287 -0.035 0.000 0.945 93 K CB -0.132 32.411 32.500 0.072 0.000 0.722 93 K HN 0.304 nan 8.250 nan 0.000 0.443 94 Q N 0.683 120.421 119.800 -0.104 0.000 2.096 94 Q HA -0.059 4.280 4.340 -0.000 0.000 0.197 94 Q C 1.064 177.040 176.000 -0.041 0.000 0.964 94 Q CA 1.108 56.849 55.803 -0.102 0.000 0.838 94 Q CB 0.308 28.870 28.738 -0.294 0.000 0.906 94 Q HN 0.243 nan 8.270 nan 0.000 0.444 95 N N -1.136 117.512 118.700 -0.087 0.000 2.254 95 N HA 0.081 4.821 4.740 -0.000 0.000 0.190 95 N C 0.684 176.000 175.510 -0.324 0.000 1.107 95 N CA 0.358 53.393 53.050 -0.025 0.000 0.869 95 N CB 0.736 39.258 38.487 0.058 0.000 0.983 95 N HN 0.256 nan 8.380 nan 0.000 0.487 96 C N -0.577 118.541 119.300 -0.302 0.000 2.646 96 C HA 0.194 4.654 4.460 -0.000 0.000 0.428 96 C C 1.836 176.705 174.990 -0.201 0.000 1.492 96 C CA -0.230 58.569 59.018 -0.365 0.000 2.538 96 C CB -0.132 27.336 27.740 -0.454 0.000 2.609 96 C HN 0.181 nan 8.230 nan 0.000 0.594 97 D N 2.415 122.734 120.400 -0.134 0.000 2.265 97 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 97 D C 2.098 178.378 176.300 -0.033 0.000 0.977 97 D CA 1.502 55.459 54.000 -0.072 0.000 0.871 97 D CB -0.340 40.435 40.800 -0.041 0.000 0.925 97 D HN 0.512 nan 8.370 nan 0.000 0.485 98 V N -2.466 117.442 119.914 -0.011 0.000 2.913 98 V HA 0.173 4.293 4.120 -0.000 0.000 0.260 98 V C 1.159 177.279 176.094 0.044 0.000 1.098 98 V CA 0.742 63.067 62.300 0.041 0.000 1.121 98 V CB -1.257 30.625 31.823 0.100 0.000 0.714 98 V HN 0.241 nan 8.190 nan 0.000 0.487 99 G N -0.132 108.671 108.800 0.005 0.000 2.733 99 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.686 99 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.686 99 G C -0.085 174.856 174.900 0.069 0.000 1.373 99 G CA 0.372 45.480 45.100 0.013 0.000 0.838 99 G HN 0.656 nan 8.290 nan 0.000 0.588 100 Q N -0.110 119.724 119.800 0.057 0.000 2.062 100 Q HA -0.130 4.210 4.340 -0.000 0.000 0.209 100 Q C 2.784 178.874 176.000 0.149 0.000 0.996 100 Q CA 3.617 59.485 55.803 0.108 0.000 0.859 100 Q CB -0.694 28.088 28.738 0.073 0.000 0.920 100 Q HN 0.877 nan 8.270 nan 0.000 0.415 101 T N -0.468 114.150 114.554 0.106 0.000 2.622 101 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 101 T C 1.778 176.542 174.700 0.105 0.000 1.047 101 T CA 1.671 63.828 62.100 0.095 0.000 1.159 101 T CB -0.521 68.388 68.868 0.069 0.000 0.863 101 T HN 0.135 nan 8.240 nan 0.000 0.422 102 V N 0.410 120.391 119.914 0.111 0.000 2.427 102 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 102 V C 2.045 178.225 176.094 0.143 0.000 1.051 102 V CA 1.451 63.818 62.300 0.112 0.000 1.048 102 V CB -0.749 31.137 31.823 0.104 0.000 0.666 102 V HN 0.488 nan 8.190 nan 0.000 0.456 103 Y N 0.393 120.724 120.300 0.052 0.000 2.151 103 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 103 Y C 2.021 177.968 175.900 0.078 0.000 1.166 103 Y CA 1.834 59.970 58.100 0.060 0.000 1.163 103 Y CB -0.032 38.455 38.460 0.044 0.000 0.974 103 Y HN 0.182 nan 8.280 nan 0.000 0.511 104 L N -1.920 119.314 121.223 0.019 0.000 2.609 104 L HA 0.218 4.558 4.340 -0.000 0.000 0.230 104 L C 2.349 179.219 176.870 0.001 0.000 1.087 104 L CA 0.588 55.398 54.840 -0.050 0.000 0.874 104 L CB -0.230 41.854 42.059 0.043 0.000 1.114 104 L HN 0.234 nan 8.230 nan 0.000 0.488 105 G N -0.418 108.405 108.800 0.038 0.000 2.539 105 G HA2 0.052 4.012 3.960 -0.000 0.000 0.215 105 G HA3 0.052 4.012 3.960 -0.000 0.000 0.215 105 G C 0.890 175.821 174.900 0.052 0.000 1.141 105 G CA 0.044 45.172 45.100 0.046 0.000 0.806 105 G HN -0.056 nan 8.290 nan 0.000 0.533 106 M N 0.460 120.095 119.600 0.058 0.000 2.471 106 M HA 0.398 4.878 4.480 -0.000 0.000 0.309 106 M C -2.455 173.907 176.300 0.105 0.000 1.186 106 M CA -2.326 53.026 55.300 0.085 0.000 1.008 106 M CB 1.133 33.793 32.600 0.099 0.000 1.551 106 M HN -0.209 nan 8.290 nan 0.000 0.477 107 P HA 0.076 nan 4.420 nan 0.000 0.272 107 P C 0.343 177.799 177.300 0.261 0.000 1.223 107 P CA -0.145 63.086 63.100 0.218 0.000 0.784 107 P CB 0.441 32.322 31.700 0.301 0.000 0.923 108 Y N 1.814 122.164 120.300 0.084 0.000 2.014 108 Y HA -0.330 4.220 4.550 -0.000 0.000 0.272 108 Y C 1.853 177.866 175.900 0.188 0.000 1.164 108 Y CA 1.807 59.937 58.100 0.050 0.000 1.114 108 Y CB -1.123 37.264 38.460 -0.122 0.000 0.961 108 Y HN 0.374 nan 8.280 nan 0.000 0.489 109 Y N -0.082 120.354 120.300 0.227 0.000 2.509 109 Y HA -0.049 4.501 4.550 -0.000 0.000 0.293 109 Y C 2.552 178.728 175.900 0.461 0.000 1.133 109 Y CA 0.315 58.480 58.100 0.109 0.000 1.283 109 Y CB -0.469 37.893 38.460 -0.162 0.000 1.001 109 Y HN 0.322 nan 8.280 nan 0.000 0.555 110 G N 0.126 109.300 108.800 0.623 0.000 2.422 110 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 110 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 110 G C 1.679 176.789 174.900 0.350 0.000 1.146 110 G CA 0.535 45.918 45.100 0.473 0.000 0.769 110 G HN 0.303 nan 8.290 nan 0.000 0.547 111 R N -1.047 119.640 120.500 0.311 0.000 2.115 111 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 111 R C 2.337 178.802 176.300 0.275 0.000 1.111 111 R CA 1.027 57.267 56.100 0.233 0.000 0.976 111 R CB -0.286 30.113 30.300 0.165 0.000 0.870 111 R HN 0.458 nan 8.270 nan 0.000 0.445 112 W N 0.761 122.135 121.300 0.124 0.000 2.358 112 W HA -0.141 4.518 4.660 -0.000 0.000 0.303 112 W C 2.014 178.699 176.519 0.277 0.000 1.208 112 W CA 0.675 58.134 57.345 0.190 0.000 1.274 112 W CB -0.597 29.031 29.460 0.280 0.000 1.138 112 W HN 0.067 nan 8.180 nan 0.000 0.515 113 L N -0.100 121.457 121.223 0.556 0.000 2.044 113 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 113 L C 2.096 179.120 176.870 0.256 0.000 1.075 113 L CA 1.820 56.899 54.840 0.398 0.000 0.747 113 L CB -1.199 41.084 42.059 0.373 0.000 0.903 113 L HN -0.028 nan 8.230 nan 0.000 0.435 114 L N -0.935 120.419 121.223 0.218 0.000 2.042 114 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 114 L C 2.274 179.235 176.870 0.151 0.000 1.076 114 L CA 1.875 56.804 54.840 0.148 0.000 0.749 114 L CB -1.016 41.120 42.059 0.129 0.000 0.893 114 L HN 0.289 nan 8.230 nan 0.000 0.432 115 T N -0.429 114.241 114.554 0.193 0.000 2.951 115 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 115 T C 1.976 176.831 174.700 0.258 0.000 1.073 115 T CA 1.006 63.236 62.100 0.217 0.000 1.134 115 T CB -0.120 68.871 68.868 0.205 0.000 0.884 115 T HN 0.433 nan 8.240 nan 0.000 0.479 116 A N 1.563 124.542 122.820 0.265 0.000 1.898 116 A HA 0.205 4.525 4.320 -0.000 0.000 0.216 116 A C 2.650 180.228 177.584 -0.009 0.000 1.181 116 A CA 1.657 53.768 52.037 0.123 0.000 0.620 116 A CB -1.065 18.063 19.000 0.213 0.000 0.819 116 A HN 0.491 nan 8.150 nan 0.000 0.442 117 A N -0.679 122.175 122.820 0.058 0.000 1.902 117 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 117 A C 2.264 179.854 177.584 0.010 0.000 1.181 117 A CA 1.510 53.565 52.037 0.029 0.000 0.623 117 A CB -0.487 18.546 19.000 0.054 0.000 0.818 117 A HN 0.360 nan 8.150 nan 0.000 0.443 118 R N -0.494 120.028 120.500 0.037 0.000 2.083 118 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 118 R C 2.004 178.305 176.300 0.001 0.000 1.137 118 R CA 1.343 57.464 56.100 0.034 0.000 0.951 118 R CB -0.824 29.522 30.300 0.077 0.000 0.851 118 R HN 0.528 nan 8.270 nan 0.000 0.434 119 I N 1.553 122.096 120.570 -0.046 0.000 2.286 119 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 119 I C 2.073 178.147 176.117 -0.070 0.000 1.115 119 I CA 1.209 62.440 61.300 -0.117 0.000 1.392 119 I CB -0.659 37.026 38.000 -0.526 0.000 1.065 119 I HN 0.154 nan 8.210 nan 0.000 0.418 120 L N -0.571 120.610 121.223 -0.068 0.000 2.083 120 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 120 L C 2.508 179.394 176.870 0.025 0.000 1.083 120 L CA 0.972 55.837 54.840 0.042 0.000 0.752 120 L CB -0.745 41.312 42.059 -0.003 0.000 0.899 120 L HN 0.054 nan 8.230 nan 0.000 0.433 121 V N -0.833 119.067 119.914 -0.023 0.000 2.446 121 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 121 V C 2.037 178.086 176.094 -0.074 0.000 1.039 121 V CA 1.471 63.741 62.300 -0.051 0.000 1.045 121 V CB -0.401 31.392 31.823 -0.050 0.000 0.681 121 V HN 0.360 nan 8.190 nan 0.000 0.459 122 D N 0.384 120.749 120.400 -0.058 0.000 2.178 122 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 122 D C 1.926 178.154 176.300 -0.121 0.000 0.980 122 D CA 1.174 55.136 54.000 -0.064 0.000 0.842 122 D CB -0.085 40.703 40.800 -0.021 0.000 0.948 122 D HN 0.378 nan 8.370 nan 0.000 0.472 123 K N 0.342 120.631 120.400 -0.184 0.000 2.437 123 K HA 0.091 4.411 4.320 -0.000 0.000 0.198 123 K C -0.048 176.179 176.600 -0.622 0.000 1.024 123 K CA -0.043 56.012 56.287 -0.388 0.000 1.148 123 K CB 0.376 32.620 32.500 -0.426 0.000 0.860 123 K HN 0.061 nan 8.250 nan 0.000 0.515 124 Q N -1.030 118.554 119.800 -0.360 0.000 2.475 124 Q HA -0.217 4.123 4.340 -0.000 0.000 0.280 124 Q C 0.050 175.874 176.000 -0.293 0.000 1.234 124 Q CA 0.320 55.954 55.803 -0.282 0.000 0.873 124 Q CB -1.555 27.042 28.738 -0.236 0.000 1.256 124 Q HN 0.297 nan 8.270 nan 0.000 0.475 125 F N -0.652 119.256 119.950 -0.070 0.000 2.512 125 F HA 0.084 4.611 4.527 -0.000 0.000 0.296 125 F C 1.382 177.142 175.800 -0.067 0.000 1.110 125 F CA 0.858 58.815 58.000 -0.072 0.000 1.446 125 F CB 0.637 39.581 39.000 -0.094 0.000 1.092 125 F HN 0.184 nan 8.300 nan 0.000 0.554 126 V N -2.967 116.990 119.914 0.073 0.000 3.087 126 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 126 V C -0.232 175.844 176.094 -0.030 0.000 1.187 126 V CA -0.785 61.526 62.300 0.019 0.000 0.999 126 V CB 1.279 33.111 31.823 0.016 0.000 1.049 126 V HN 0.047 nan 8.190 nan 0.000 0.431 127 T N 1.140 115.667 114.554 -0.044 0.000 2.899 127 T HA 0.452 4.802 4.350 -0.000 0.000 0.284 127 T C 0.892 175.526 174.700 -0.111 0.000 1.004 127 T CA 0.141 62.198 62.100 -0.072 0.000 1.043 127 T CB 1.432 70.262 68.868 -0.063 0.000 1.013 127 T HN 1.088 nan 8.240 nan 0.000 0.518 128 L N 1.670 122.796 121.223 -0.161 0.000 2.131 128 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 128 L C 2.577 179.210 176.870 -0.395 0.000 1.092 128 L CA 2.031 56.689 54.840 -0.304 0.000 0.759 128 L CB -1.477 40.382 42.059 -0.333 0.000 0.903 128 L HN 0.974 nan 8.230 nan 0.000 0.435 129 T N -0.525 113.898 114.554 -0.218 0.000 2.684 129 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 129 T C 1.688 176.356 174.700 -0.054 0.000 1.036 129 T CA 1.852 63.885 62.100 -0.112 0.000 1.148 129 T CB -0.221 68.618 68.868 -0.049 0.000 0.863 129 T HN 0.488 nan 8.240 nan 0.000 0.436 130 E N 0.439 120.606 120.200 -0.054 0.000 2.077 130 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 130 E C 2.165 178.761 176.600 -0.007 0.000 0.989 130 E CA 0.788 57.176 56.400 -0.021 0.000 0.800 130 E CB -0.253 29.435 29.700 -0.020 0.000 0.746 130 E HN 0.221 nan 8.360 nan 0.000 0.452 131 L N 0.824 122.026 121.223 -0.036 0.000 1.994 131 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 131 L C 1.981 178.911 176.870 0.099 0.000 1.071 131 L CA 2.011 56.856 54.840 0.007 0.000 0.745 131 L CB -0.651 41.393 42.059 -0.024 0.000 0.892 131 L HN 0.183 nan 8.230 nan 0.000 0.431 132 H N -0.829 118.238 119.070 -0.005 0.000 2.319 132 H HA -0.133 4.422 4.556 -0.000 0.000 0.299 132 H C 1.844 177.168 175.328 -0.007 0.000 1.092 132 H CA 1.125 57.169 56.048 -0.007 0.000 1.302 132 H CB 0.068 29.826 29.762 -0.006 0.000 1.373 132 H HN 0.440 nan 8.280 nan 0.000 0.497 133 N N 0.845 119.622 118.700 0.128 0.000 2.188 133 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 133 N C 1.928 177.464 175.510 0.043 0.000 1.018 133 N CA 0.875 53.964 53.050 0.065 0.000 0.858 133 N CB -0.173 38.339 38.487 0.042 0.000 0.989 133 N HN 0.233 nan 8.380 nan 0.000 0.426 134 K N 1.504 121.930 120.400 0.042 0.000 2.063 134 K HA -0.011 4.309 4.320 -0.000 0.000 0.208 134 K C 1.747 178.363 176.600 0.026 0.000 1.048 134 K CA 0.848 57.153 56.287 0.029 0.000 0.928 134 K CB -0.363 32.153 32.500 0.026 0.000 0.713 134 K HN -0.006 nan 8.250 nan 0.000 0.442 135 I N 0.657 121.248 120.570 0.034 0.000 2.208 135 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 135 I C 2.252 178.370 176.117 0.001 0.000 1.097 135 I CA 0.969 62.277 61.300 0.014 0.000 1.363 135 I CB -1.118 36.890 38.000 0.013 0.000 1.051 135 I HN -0.007 nan 8.210 nan 0.000 0.413 136 V N 1.755 121.674 119.914 0.008 0.000 2.287 136 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 136 V C 2.635 178.730 176.094 0.001 0.000 1.053 136 V CA 2.258 64.558 62.300 -0.001 0.000 1.027 136 V CB -0.923 30.904 31.823 0.005 0.000 0.646 136 V HN 0.541 nan 8.190 nan 0.000 0.447 137 E N 0.106 120.311 120.200 0.008 0.000 2.106 137 E HA -0.284 4.066 4.350 -0.000 0.000 0.192 137 E C 2.013 178.617 176.600 0.006 0.000 0.984 137 E CA 1.804 58.209 56.400 0.008 0.000 0.806 137 E CB -0.548 29.159 29.700 0.011 0.000 0.750 137 E HN 0.425 nan 8.360 nan 0.000 0.458 138 M N 0.843 120.447 119.600 0.006 0.000 2.086 138 M HA -0.047 4.433 4.480 -0.000 0.000 0.261 138 M C 2.160 178.458 176.300 -0.003 0.000 1.067 138 M CA 1.773 57.076 55.300 0.005 0.000 1.116 138 M CB -0.105 32.496 32.600 0.002 0.000 1.348 138 M HN 0.039 nan 8.290 nan 0.000 0.407 139 R N -0.385 120.109 120.500 -0.011 0.000 2.096 139 R HA -0.153 4.186 4.340 -0.000 0.000 0.235 139 R C 2.048 178.343 176.300 -0.009 0.000 1.127 139 R CA 1.853 57.943 56.100 -0.017 0.000 0.968 139 R CB -0.467 29.820 30.300 -0.023 0.000 0.861 139 R HN 0.576 nan 8.270 nan 0.000 0.440 140 E N 0.028 120.225 120.200 -0.005 0.000 2.107 140 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 140 E C 2.050 178.652 176.600 0.003 0.000 0.982 140 E CA 0.456 56.856 56.400 -0.001 0.000 0.809 140 E CB -0.097 29.604 29.700 -0.000 0.000 0.756 140 E HN 0.235 nan 8.360 nan 0.000 0.459 141 R N 1.091 121.595 120.500 0.006 0.000 2.083 141 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 141 R C 2.303 178.611 176.300 0.013 0.000 1.137 141 R CA 1.392 57.499 56.100 0.011 0.000 0.951 141 R CB -0.233 30.077 30.300 0.016 0.000 0.851 141 R HN 0.040 nan 8.270 nan 0.000 0.434 142 V N 0.751 120.671 119.914 0.011 0.000 2.295 142 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 142 V C 2.414 178.512 176.094 0.008 0.000 1.049 142 V CA 1.968 64.275 62.300 0.012 0.000 1.024 142 V CB -0.685 31.140 31.823 0.004 0.000 0.648 142 V HN 0.551 nan 8.190 nan 0.000 0.447 143 A N 0.453 123.274 122.820 0.002 0.000 2.067 143 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 143 A C 2.430 180.016 177.584 0.003 0.000 1.158 143 A CA 1.886 53.923 52.037 0.001 0.000 0.661 143 A CB -0.564 18.434 19.000 -0.003 0.000 0.801 143 A HN 0.695 nan 8.150 nan 0.000 0.452 144 S N -2.027 113.676 115.700 0.005 0.000 2.489 144 S HA 0.335 4.805 4.470 -0.000 0.000 0.228 144 S C 1.478 176.083 174.600 0.008 0.000 0.995 144 S CA 1.158 59.362 58.200 0.006 0.000 0.934 144 S CB -0.280 62.923 63.200 0.006 0.000 0.771 144 S HN 1.882 nan 8.310 nan 0.000 0.522 145 G N 0.933 109.739 108.800 0.010 0.000 2.157 145 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.239 145 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.239 145 G C 0.539 175.447 174.900 0.014 0.000 0.982 145 G CA 0.384 45.491 45.100 0.012 0.000 0.650 145 G HN 0.562 nan 8.290 nan 0.000 0.527 146 Q N 0.149 119.957 119.800 0.015 0.000 2.369 146 Q HA 0.397 4.737 4.340 -0.000 0.000 0.206 146 Q C 1.466 177.479 176.000 0.021 0.000 0.963 146 Q CA 1.623 57.435 55.803 0.016 0.000 0.894 146 Q CB -0.133 28.614 28.738 0.015 0.000 0.965 146 Q HN 2.027 nan 8.270 nan 0.000 0.475 147 G N 0.193 109.009 108.800 0.027 0.000 2.707 147 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 147 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 147 G C -1.522 173.409 174.900 0.052 0.000 1.315 147 G CA -0.310 44.813 45.100 0.038 0.000 0.832 147 G HN 0.281 nan 8.290 nan 0.000 0.573 148 L N 1.647 122.917 121.223 0.079 0.000 2.529 148 L HA 0.667 5.007 4.340 -0.000 0.000 0.260 148 L C 1.146 178.114 176.870 0.164 0.000 0.997 148 L CA 1.722 56.634 54.840 0.120 0.000 0.885 148 L CB 0.913 43.053 42.059 0.134 0.000 1.185 148 L HN 2.856 nan 8.230 nan 0.000 0.442 149 G N 3.646 112.504 108.800 0.097 0.000 2.602 149 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.317 149 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.317 149 G C 0.537 175.406 174.900 -0.052 0.000 1.327 149 G CA 0.743 45.858 45.100 0.025 0.000 0.971 149 G HN 0.966 nan 8.290 nan 0.000 0.540 150 E N -0.104 119.959 120.200 -0.229 0.000 2.476 150 E HA 0.251 4.601 4.350 -0.000 0.000 0.191 150 E C 1.574 178.039 176.600 -0.226 0.000 1.064 150 E CA 0.601 56.865 56.400 -0.227 0.000 0.866 150 E CB -0.062 29.480 29.700 -0.263 0.000 0.952 150 E HN 0.731 nan 8.360 nan 0.000 0.492 151 Y N 0.641 120.965 120.300 0.041 0.000 2.301 151 Y HA 0.180 4.730 4.550 -0.000 0.000 0.295 151 Y C 0.807 176.727 175.900 0.034 0.000 1.119 151 Y CA -0.166 57.963 58.100 0.047 0.000 1.162 151 Y CB 0.573 39.066 38.460 0.055 0.000 1.046 151 Y HN 0.091 nan 8.280 nan 0.000 0.538 152 L N 2.092 123.421 121.223 0.178 0.000 2.482 152 L HA 0.527 4.867 4.340 -0.000 0.000 0.269 152 L C -2.992 173.916 176.870 0.065 0.000 0.967 152 L CA -2.380 52.523 54.840 0.105 0.000 0.851 152 L CB 1.670 43.788 42.059 0.099 0.000 1.242 152 L HN -0.276 nan 8.230 nan 0.000 0.404 153 P HA 0.368 nan 4.420 nan 0.000 0.276 153 P C -2.692 174.624 177.300 0.026 0.000 1.244 153 P CA -1.041 62.075 63.100 0.028 0.000 0.801 153 P CB 0.156 31.868 31.700 0.020 0.000 1.006 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.111 63.100 0.018 0.000 0.800 154 P CB 0.000 31.709 31.700 0.015 0.000 0.726