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 3brj_1_D DATA FIRST_RESID 5 DATA SEQUENCE INESEIIERL NSAPSVRGFF IATVDVFNES IDGLIQRIFR KDNFAVQSVV DATA SEQUENCE GPLLQDSGPL GDLSVRLKLL FGLGVLPDDI YHDIEDIIKL KNHLNSDASD DATA SEQUENCE YEFTDPNILE PIKKLHLVKK XGXVQLEVNE PDDDIDLEFY QLQLQRQQQI DATA SEQUENCE IKSGLSLAIV EICNELGK 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.120 176.117 0.005 0.000 1.063 5 I CA 0.000 61.304 61.300 0.007 0.000 1.566 5 I CB 0.000 38.005 38.000 0.008 0.000 1.214 6 N N 1.677 120.381 118.700 0.007 0.000 2.300 6 N HA -0.145 4.595 4.740 -0.000 0.000 0.179 6 N C 1.406 176.917 175.510 0.003 0.000 1.016 6 N CA 1.658 54.711 53.050 0.005 0.000 0.876 6 N CB 0.052 38.545 38.487 0.009 0.000 0.979 6 N HN 0.328 nan 8.380 nan 0.000 0.432 7 E N -0.415 119.789 120.200 0.007 0.000 2.432 7 E HA -0.266 4.084 4.350 -0.000 0.000 0.215 7 E C 0.975 177.574 176.600 -0.001 0.000 1.082 7 E CA 1.478 57.882 56.400 0.005 0.000 0.861 7 E CB 0.042 29.748 29.700 0.010 0.000 0.755 7 E HN 0.366 nan 8.360 nan 0.000 0.499 8 S N -0.215 115.484 115.700 -0.002 0.000 2.355 8 S HA -0.102 4.368 4.470 -0.000 0.000 0.216 8 S C 1.788 176.382 174.600 -0.010 0.000 1.037 8 S CA 0.738 58.935 58.200 -0.004 0.000 0.955 8 S CB -0.223 62.975 63.200 -0.002 0.000 0.877 8 S HN 0.336 nan 8.310 nan 0.000 0.488 9 E N 1.394 121.588 120.200 -0.011 0.000 2.153 9 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 9 E C 2.036 178.619 176.600 -0.029 0.000 0.988 9 E CA 1.203 57.593 56.400 -0.017 0.000 0.811 9 E CB -0.173 29.518 29.700 -0.015 0.000 0.746 9 E HN 0.692 nan 8.360 nan 0.000 0.466 10 I N -1.751 118.799 120.570 -0.033 0.000 2.400 10 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 10 I C 2.076 178.158 176.117 -0.059 0.000 1.109 10 I CA 0.389 61.655 61.300 -0.057 0.000 1.425 10 I CB -0.250 37.714 38.000 -0.060 0.000 1.094 10 I HN -0.008 nan 8.210 nan 0.000 0.425 11 I N 2.053 122.603 120.570 -0.034 0.000 2.315 11 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 11 I C 2.514 178.621 176.117 -0.016 0.000 1.125 11 I CA 1.767 63.056 61.300 -0.020 0.000 1.392 11 I CB -0.990 37.005 38.000 -0.009 0.000 1.065 11 I HN 0.495 nan 8.210 nan 0.000 0.424 12 E N 0.023 120.211 120.200 -0.020 0.000 2.072 12 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 12 E C 2.388 178.975 176.600 -0.021 0.000 0.982 12 E CA 0.586 56.977 56.400 -0.015 0.000 0.803 12 E CB 0.066 29.758 29.700 -0.014 0.000 0.755 12 E HN 0.280 nan 8.360 nan 0.000 0.453 13 R N 0.062 120.535 120.500 -0.044 0.000 2.092 13 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 13 R C 2.305 178.560 176.300 -0.075 0.000 1.119 13 R CA 0.858 56.921 56.100 -0.062 0.000 0.970 13 R CB -0.034 30.211 30.300 -0.092 0.000 0.864 13 R HN 0.258 nan 8.270 nan 0.000 0.440 14 L N -0.389 120.784 121.223 -0.085 0.000 2.209 14 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 14 L C 2.017 178.945 176.870 0.096 0.000 1.094 14 L CA 0.659 55.455 54.840 -0.072 0.000 0.790 14 L CB -0.473 41.519 42.059 -0.111 0.000 0.932 14 L HN 0.131 nan 8.230 nan 0.000 0.447 15 N N 0.170 118.903 118.700 0.056 0.000 2.149 15 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 15 N C 1.963 177.511 175.510 0.063 0.000 1.019 15 N CA 1.464 54.550 53.050 0.061 0.000 0.857 15 N CB 0.027 38.530 38.487 0.026 0.000 0.997 15 N HN 0.066 nan 8.380 nan 0.000 0.426 16 S N -0.110 115.614 115.700 0.042 0.000 2.359 16 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 16 S C 0.725 175.365 174.600 0.067 0.000 1.035 16 S CA 0.803 59.026 58.200 0.039 0.000 1.018 16 S CB -0.620 62.589 63.200 0.015 0.000 0.876 16 S HN 0.595 nan 8.310 nan 0.000 0.448 17 A N 2.807 125.684 122.820 0.095 0.000 2.524 17 A HA 0.178 4.498 4.320 -0.000 0.000 0.271 17 A C -1.502 176.187 177.584 0.175 0.000 1.097 17 A CA -0.735 51.383 52.037 0.135 0.000 0.791 17 A CB -0.051 19.052 19.000 0.172 0.000 1.028 17 A HN 0.283 nan 8.150 nan 0.000 0.518 18 P HA 0.100 nan 4.420 nan 0.000 0.256 18 P C -0.275 177.092 177.300 0.111 0.000 1.384 18 P CA 0.600 63.763 63.100 0.104 0.000 0.879 18 P CB -0.201 31.537 31.700 0.063 0.000 1.403 19 S N -2.961 112.824 115.700 0.142 0.000 2.565 19 S HA 0.225 4.695 4.470 -0.000 0.000 0.274 19 S C 0.614 175.268 174.600 0.089 0.000 1.144 19 S CA -0.678 57.576 58.200 0.090 0.000 0.849 19 S CB 0.906 64.137 63.200 0.052 0.000 1.103 19 S HN -0.254 nan 8.310 nan 0.000 0.455 20 V N 2.265 122.130 119.914 -0.081 0.000 2.324 20 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 20 V C 2.903 179.117 176.094 0.200 0.000 1.060 20 V CA 2.356 64.543 62.300 -0.189 0.000 1.042 20 V CB -1.035 30.566 31.823 -0.371 0.000 0.650 20 V HN 0.870 nan 8.190 nan 0.000 0.450 21 R N -0.117 120.458 120.500 0.125 0.000 2.070 21 R HA -0.111 4.229 4.340 -0.000 0.000 0.233 21 R C 2.520 178.935 176.300 0.192 0.000 1.137 21 R CA 1.603 57.796 56.100 0.156 0.000 0.945 21 R CB -0.964 29.375 30.300 0.066 0.000 0.845 21 R HN 0.593 nan 8.270 nan 0.000 0.430 22 G N 0.347 109.235 108.800 0.146 0.000 2.432 22 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 22 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 22 G C 1.261 176.241 174.900 0.132 0.000 1.135 22 G CA 0.360 45.529 45.100 0.116 0.000 0.767 22 G HN 0.275 nan 8.290 nan 0.000 0.550 23 F N 0.638 120.627 119.950 0.064 0.000 2.095 23 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 23 F C 2.234 177.987 175.800 -0.078 0.000 1.104 23 F CA 1.459 59.462 58.000 0.005 0.000 1.232 23 F CB -0.171 38.881 39.000 0.086 0.000 0.987 23 F HN 0.127 nan 8.300 nan 0.000 0.475 24 F N 0.141 120.191 119.950 0.166 0.000 2.259 24 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 24 F C 2.217 177.977 175.800 -0.067 0.000 1.088 24 F CA 1.094 59.124 58.000 0.050 0.000 1.358 24 F CB -0.597 38.486 39.000 0.138 0.000 1.040 24 F HN -0.078 nan 8.300 nan 0.000 0.505 25 I N -0.015 120.640 120.570 0.141 0.000 2.118 25 I HA -0.408 3.762 4.170 -0.000 0.000 0.241 25 I C 2.652 178.727 176.117 -0.070 0.000 1.070 25 I CA 1.530 62.853 61.300 0.038 0.000 1.327 25 I CB -0.745 37.276 38.000 0.035 0.000 1.034 25 I HN 0.125 nan 8.210 nan 0.000 0.405 26 A N 0.122 122.849 122.820 -0.156 0.000 1.877 26 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 26 A C 2.457 179.822 177.584 -0.365 0.000 1.186 26 A CA 2.483 54.375 52.037 -0.241 0.000 0.620 26 A CB -1.232 17.598 19.000 -0.283 0.000 0.822 26 A HN 0.518 nan 8.150 nan 0.000 0.443 27 T N -2.057 112.172 114.554 -0.541 0.000 2.867 27 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 27 T C 1.682 176.023 174.700 -0.598 0.000 1.057 27 T CA 1.769 63.453 62.100 -0.693 0.000 1.136 27 T CB -0.490 67.858 68.868 -0.867 0.000 0.874 27 T HN 0.059 nan 8.240 nan 0.000 0.466 28 V N 1.890 121.651 119.914 -0.256 0.000 2.379 28 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 28 V C 2.617 178.690 176.094 -0.035 0.000 1.044 28 V CA 2.014 64.285 62.300 -0.049 0.000 1.036 28 V CB -0.677 31.187 31.823 0.068 0.000 0.664 28 V HN 0.461 nan 8.190 nan 0.000 0.453 29 D N 0.524 120.879 120.400 -0.076 0.000 2.149 29 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 29 D C 2.172 178.437 176.300 -0.058 0.000 1.001 29 D CA 1.952 55.919 54.000 -0.054 0.000 0.849 29 D CB -0.525 40.233 40.800 -0.070 0.000 0.939 29 D HN 0.507 nan 8.370 nan 0.000 0.449 30 V N -1.628 118.195 119.914 -0.152 0.000 2.379 30 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 30 V C 2.266 178.375 176.094 0.024 0.000 1.044 30 V CA 1.200 63.429 62.300 -0.119 0.000 1.036 30 V CB -1.226 30.480 31.823 -0.195 0.000 0.664 30 V HN 0.117 nan 8.190 nan 0.000 0.453 31 F N 1.277 121.209 119.950 -0.029 0.000 2.126 31 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 31 F C 2.781 178.581 175.800 0.001 0.000 1.096 31 F CA 1.987 59.983 58.000 -0.008 0.000 1.255 31 F CB -0.446 38.553 39.000 -0.001 0.000 0.997 31 F HN 0.288 nan 8.300 nan 0.000 0.479 32 N N 0.437 119.251 118.700 0.190 0.000 2.166 32 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 32 N C 1.595 177.153 175.510 0.080 0.000 1.019 32 N CA 1.209 54.325 53.050 0.110 0.000 0.856 32 N CB -0.036 38.491 38.487 0.067 0.000 0.993 32 N HN 0.385 nan 8.380 nan 0.000 0.426 33 E N -0.150 120.090 120.200 0.068 0.000 2.072 33 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 33 E C 1.967 178.602 176.600 0.058 0.000 0.982 33 E CA 0.981 57.409 56.400 0.046 0.000 0.803 33 E CB -0.028 29.687 29.700 0.026 0.000 0.755 33 E HN 0.219 nan 8.360 nan 0.000 0.453 34 S N 0.129 115.881 115.700 0.087 0.000 2.414 34 S HA -0.068 4.402 4.470 -0.000 0.000 0.227 34 S C 1.928 176.572 174.600 0.074 0.000 1.022 34 S CA 0.389 58.641 58.200 0.085 0.000 0.958 34 S CB -0.039 63.236 63.200 0.125 0.000 0.797 34 S HN 0.093 nan 8.310 nan 0.000 0.493 35 I N 2.380 122.998 120.570 0.080 0.000 2.179 35 I HA -0.108 4.062 4.170 -0.000 0.000 0.242 35 I C 2.298 178.449 176.117 0.056 0.000 1.088 35 I CA 1.532 62.869 61.300 0.062 0.000 1.357 35 I CB -1.686 36.350 38.000 0.061 0.000 1.051 35 I HN 0.388 nan 8.210 nan 0.000 0.409 36 D N 0.698 121.127 120.400 0.048 0.000 2.126 36 D HA -0.184 4.456 4.640 -0.000 0.000 0.190 36 D C 2.302 178.626 176.300 0.039 0.000 1.001 36 D CA 1.885 55.904 54.000 0.033 0.000 0.841 36 D CB -0.336 40.477 40.800 0.022 0.000 0.949 36 D HN 0.335 nan 8.370 nan 0.000 0.446 37 G N 0.123 108.948 108.800 0.041 0.000 2.469 37 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 37 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 37 G C 1.522 176.453 174.900 0.051 0.000 1.150 37 G CA 1.025 46.149 45.100 0.041 0.000 0.763 37 G HN 0.344 nan 8.290 nan 0.000 0.561 38 L N 0.432 121.688 121.223 0.056 0.000 2.056 38 L HA 0.164 4.504 4.340 -0.000 0.000 0.207 38 L C 2.526 179.448 176.870 0.088 0.000 1.078 38 L CA 1.321 56.197 54.840 0.060 0.000 0.749 38 L CB -0.414 41.678 42.059 0.055 0.000 0.901 38 L HN 0.276 nan 8.230 nan 0.000 0.433 39 I N -1.263 119.371 120.570 0.106 0.000 2.286 39 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 39 I C 2.390 178.649 176.117 0.236 0.000 1.104 39 I CA 0.857 62.269 61.300 0.187 0.000 1.397 39 I CB 0.083 38.172 38.000 0.148 0.000 1.072 39 I HN 0.356 nan 8.210 nan 0.000 0.417 40 Q N 0.582 120.453 119.800 0.118 0.000 2.197 40 Q HA -0.242 4.098 4.340 -0.000 0.000 0.207 40 Q C 2.126 178.196 176.000 0.116 0.000 0.984 40 Q CA 1.696 57.556 55.803 0.095 0.000 0.869 40 Q CB -0.120 28.644 28.738 0.043 0.000 0.906 40 Q HN 0.316 nan 8.270 nan 0.000 0.426 41 R N -1.115 119.444 120.500 0.098 0.000 2.193 41 R HA 0.111 4.451 4.340 -0.000 0.000 0.213 41 R C 1.530 177.870 176.300 0.066 0.000 1.055 41 R CA 0.795 56.937 56.100 0.070 0.000 0.995 41 R CB 0.148 30.476 30.300 0.046 0.000 0.893 41 R HN 0.290 nan 8.270 nan 0.000 0.459 42 I N -0.715 119.912 120.570 0.094 0.000 3.462 42 I HA 0.026 4.196 4.170 -0.000 0.000 0.290 42 I C -0.160 175.902 176.117 -0.092 0.000 1.236 42 I CA -0.048 61.248 61.300 -0.006 0.000 1.418 42 I CB 0.406 38.387 38.000 -0.032 0.000 1.102 42 I HN -0.058 nan 8.210 nan 0.000 0.441 43 F N 2.279 122.223 119.950 -0.009 0.000 2.410 43 F HA 0.275 4.802 4.527 -0.000 0.000 0.348 43 F C 1.152 176.945 175.800 -0.012 0.000 1.106 43 F CA -0.778 57.215 58.000 -0.013 0.000 1.163 43 F CB 0.563 39.555 39.000 -0.015 0.000 1.129 43 F HN -0.022 nan 8.300 nan 0.000 0.516 44 R N 1.896 122.464 120.500 0.115 0.000 2.784 44 R HA 0.322 4.662 4.340 -0.000 0.000 0.266 44 R C -0.405 175.951 176.300 0.092 0.000 1.044 44 R CA -0.433 55.712 56.100 0.075 0.000 1.151 44 R CB 0.239 30.560 30.300 0.035 0.000 1.037 44 R HN 0.613 nan 8.270 nan 0.000 0.478 45 K N -0.899 119.535 120.400 0.058 0.000 2.603 45 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 45 K C 0.143 176.766 176.600 0.038 0.000 1.279 45 K CA 0.284 56.597 56.287 0.044 0.000 1.056 45 K CB -0.031 32.494 32.500 0.042 0.000 1.062 45 K HN 0.681 nan 8.250 nan 0.000 0.606 46 D N 0.994 121.417 120.400 0.038 0.000 2.095 46 D HA -0.171 4.469 4.640 -0.000 0.000 0.192 46 D C 0.002 176.334 176.300 0.054 0.000 0.990 46 D CA 1.222 55.246 54.000 0.040 0.000 0.836 46 D CB -0.684 40.136 40.800 0.033 0.000 0.979 46 D HN 0.102 nan 8.370 nan 0.000 0.447 47 N N -0.041 118.692 118.700 0.056 0.000 2.444 47 N HA 0.051 4.791 4.740 -0.000 0.000 0.255 47 N C 0.526 176.104 175.510 0.112 0.000 1.255 47 N CA -0.434 52.669 53.050 0.088 0.000 0.933 47 N CB 0.481 39.013 38.487 0.074 0.000 1.143 47 N HN 0.111 nan 8.380 nan 0.000 0.453 48 F N 1.670 121.626 119.950 0.011 0.000 2.113 48 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 48 F C 1.967 177.773 175.800 0.011 0.000 1.103 48 F CA 1.684 59.690 58.000 0.010 0.000 1.248 48 F CB -0.456 38.548 39.000 0.007 0.000 0.999 48 F HN 0.540 nan 8.300 nan 0.000 0.475 49 A N 0.665 123.544 122.820 0.098 0.000 1.870 49 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 49 A C 2.382 179.883 177.584 -0.138 0.000 1.286 49 A CA 2.984 55.008 52.037 -0.023 0.000 0.682 49 A CB -1.766 17.277 19.000 0.072 0.000 0.844 49 A HN 0.436 nan 8.150 nan 0.000 0.460 50 V N -0.568 119.310 119.914 -0.059 0.000 2.255 50 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 50 V C 2.687 178.724 176.094 -0.094 0.000 1.051 50 V CA 3.053 65.325 62.300 -0.048 0.000 1.018 50 V CB -0.620 31.207 31.823 0.006 0.000 0.641 50 V HN 0.741 nan 8.190 nan 0.000 0.445 51 Q N 0.395 120.123 119.800 -0.120 0.000 2.234 51 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 51 Q C 2.309 178.170 176.000 -0.232 0.000 0.980 51 Q CA 2.136 57.857 55.803 -0.137 0.000 0.869 51 Q CB -0.651 28.031 28.738 -0.092 0.000 0.912 51 Q HN 0.786 nan 8.270 nan 0.000 0.436 52 S N -1.397 114.059 115.700 -0.406 0.000 2.561 52 S HA -0.014 4.456 4.470 -0.000 0.000 0.225 52 S C 1.503 175.949 174.600 -0.257 0.000 0.977 52 S CA 0.762 58.675 58.200 -0.477 0.000 0.926 52 S CB 0.088 62.713 63.200 -0.958 0.000 0.769 52 S HN 0.318 nan 8.310 nan 0.000 0.533 53 V N -0.346 119.462 119.914 -0.177 0.000 3.151 53 V HA 0.225 4.345 4.120 -0.000 0.000 0.241 53 V C 1.927 177.966 176.094 -0.092 0.000 1.173 53 V CA 0.886 63.124 62.300 -0.104 0.000 1.154 53 V CB -0.234 31.553 31.823 -0.061 0.000 0.898 53 V HN 0.285 nan 8.190 nan 0.000 0.473 54 V N 2.170 122.029 119.914 -0.092 0.000 2.392 54 V HA -0.124 3.996 4.120 -0.000 0.000 0.249 54 V C 2.878 178.864 176.094 -0.180 0.000 1.059 54 V CA 2.477 64.695 62.300 -0.136 0.000 1.051 54 V CB -1.579 30.194 31.823 -0.084 0.000 0.658 54 V HN 0.665 nan 8.190 nan 0.000 0.455 55 G N 0.708 109.422 108.800 -0.144 0.000 2.480 55 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 55 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 55 G C -0.224 174.608 174.900 -0.113 0.000 1.200 55 G CA 1.254 46.279 45.100 -0.125 0.000 0.782 55 G HN 0.540 nan 8.290 nan 0.000 0.554 56 P HA 0.033 nan 4.420 nan 0.000 0.223 56 P C 1.870 179.120 177.300 -0.082 0.000 1.151 56 P CA 0.134 63.189 63.100 -0.076 0.000 0.787 56 P CB 0.001 31.665 31.700 -0.061 0.000 0.788 57 L N -1.212 119.948 121.223 -0.105 0.000 2.131 57 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 57 L C 1.952 178.741 176.870 -0.134 0.000 1.092 57 L CA 1.853 56.627 54.840 -0.111 0.000 0.759 57 L CB -0.850 41.127 42.059 -0.137 0.000 0.903 57 L HN -0.055 nan 8.230 nan 0.000 0.435 58 L N -1.672 119.452 121.223 -0.166 0.000 2.515 58 L HA 0.086 4.426 4.340 -0.000 0.000 0.223 58 L C 1.260 178.066 176.870 -0.107 0.000 1.079 58 L CA -0.185 54.548 54.840 -0.177 0.000 0.857 58 L CB -0.027 41.883 42.059 -0.247 0.000 1.050 58 L HN 0.374 nan 8.230 nan 0.000 0.476 59 Q N -0.227 119.522 119.800 -0.084 0.000 2.631 59 Q HA -0.038 4.302 4.340 -0.000 0.000 0.210 59 Q C 0.016 175.992 176.000 -0.041 0.000 1.094 59 Q CA -0.173 55.597 55.803 -0.055 0.000 1.055 59 Q CB 0.535 29.245 28.738 -0.047 0.000 1.261 59 Q HN 0.005 nan 8.270 nan 0.000 0.615 60 D N 0.877 121.260 120.400 -0.028 0.000 2.077 60 D HA -0.126 4.514 4.640 -0.000 0.000 0.193 60 D C 0.789 177.079 176.300 -0.016 0.000 0.989 60 D CA 1.674 55.663 54.000 -0.019 0.000 0.831 60 D CB -0.720 40.073 40.800 -0.013 0.000 0.979 60 D HN 0.676 nan 8.370 nan 0.000 0.449 61 S N -0.348 115.342 115.700 -0.015 0.000 2.580 61 S HA 0.365 4.835 4.470 -0.000 0.000 0.261 61 S C 0.895 175.483 174.600 -0.020 0.000 1.366 61 S CA -0.006 58.185 58.200 -0.014 0.000 0.996 61 S CB 0.475 63.668 63.200 -0.013 0.000 0.902 61 S HN 0.726 nan 8.310 nan 0.000 0.566 62 G N 0.890 109.680 108.800 -0.017 0.000 2.722 62 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.686 62 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.686 62 G C -2.081 172.806 174.900 -0.022 0.000 1.282 62 G CA -0.416 44.670 45.100 -0.023 0.000 0.817 62 G HN 0.567 nan 8.290 nan 0.000 0.605 63 P HA 0.015 nan 4.420 nan 0.000 0.218 63 P C 1.462 178.758 177.300 -0.007 0.000 1.149 63 P CA 1.052 64.147 63.100 -0.008 0.000 0.817 63 P CB 0.117 31.815 31.700 -0.002 0.000 0.785 64 L N -1.540 119.668 121.223 -0.025 0.000 2.984 64 L HA 0.355 4.695 4.340 -0.000 0.000 0.246 64 L C 2.010 178.862 176.870 -0.030 0.000 1.268 64 L CA -0.229 54.598 54.840 -0.022 0.000 1.054 64 L CB -0.509 41.528 42.059 -0.036 0.000 1.393 64 L HN -0.033 nan 8.230 nan 0.000 0.532 65 G N -0.485 108.301 108.800 -0.023 0.000 2.414 65 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 65 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 65 G C 0.527 175.424 174.900 -0.005 0.000 1.188 65 G CA 0.168 45.255 45.100 -0.020 0.000 0.783 65 G HN 0.295 nan 8.290 nan 0.000 0.537 66 D N 0.735 121.138 120.400 0.005 0.000 2.458 66 D HA 0.012 4.652 4.640 -0.000 0.000 0.243 66 D C 1.564 177.880 176.300 0.026 0.000 1.146 66 D CA -0.176 53.833 54.000 0.015 0.000 0.877 66 D CB 1.612 42.423 40.800 0.018 0.000 1.176 66 D HN -0.082 nan 8.370 nan 0.000 0.461 67 L N 2.525 123.767 121.223 0.031 0.000 2.021 67 L HA -0.285 4.055 4.340 -0.000 0.000 0.215 67 L C 2.220 179.121 176.870 0.052 0.000 1.074 67 L CA 1.592 56.459 54.840 0.044 0.000 0.760 67 L CB -0.258 41.833 42.059 0.053 0.000 0.889 67 L HN 0.348 nan 8.230 nan 0.000 0.433 68 S N -1.338 114.389 115.700 0.046 0.000 2.423 68 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 68 S C 1.806 176.455 174.600 0.082 0.000 1.014 68 S CA 1.074 59.307 58.200 0.056 0.000 0.965 68 S CB -0.034 63.187 63.200 0.035 0.000 0.785 68 S HN 0.326 nan 8.310 nan 0.000 0.495 69 V N 2.810 122.762 119.914 0.063 0.000 2.379 69 V HA -0.080 4.040 4.120 -0.000 0.000 0.245 69 V C 2.659 178.798 176.094 0.075 0.000 1.044 69 V CA 1.556 63.894 62.300 0.064 0.000 1.036 69 V CB -0.594 31.255 31.823 0.043 0.000 0.664 69 V HN 0.464 nan 8.190 nan 0.000 0.453 70 R N 0.043 120.585 120.500 0.070 0.000 2.081 70 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 70 R C 2.283 178.643 176.300 0.101 0.000 1.131 70 R CA 1.394 57.542 56.100 0.080 0.000 0.960 70 R CB -0.742 29.596 30.300 0.064 0.000 0.856 70 R HN 0.406 nan 8.270 nan 0.000 0.436 71 L N 1.186 122.483 121.223 0.122 0.000 2.046 71 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 71 L C 2.535 179.512 176.870 0.177 0.000 1.077 71 L CA 1.451 56.402 54.840 0.184 0.000 0.747 71 L CB -0.375 41.833 42.059 0.248 0.000 0.896 71 L HN 0.179 nan 8.230 nan 0.000 0.432 72 K N -0.218 120.279 120.400 0.161 0.000 2.063 72 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 72 K C 2.025 178.635 176.600 0.018 0.000 1.048 72 K CA 1.272 57.585 56.287 0.044 0.000 0.928 72 K CB -0.427 32.124 32.500 0.086 0.000 0.713 72 K HN 0.114 nan 8.250 nan 0.000 0.442 73 L N 1.500 122.752 121.223 0.049 0.000 1.955 73 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 73 L C 2.098 178.976 176.870 0.013 0.000 1.072 73 L CA 1.552 56.414 54.840 0.037 0.000 0.755 73 L CB -0.759 41.349 42.059 0.081 0.000 0.888 73 L HN 0.023 nan 8.230 nan 0.000 0.432 74 L N -0.818 120.434 121.223 0.049 0.000 2.051 74 L HA -0.286 4.054 4.340 -0.000 0.000 0.214 74 L C 2.436 179.313 176.870 0.012 0.000 1.076 74 L CA 2.099 56.963 54.840 0.039 0.000 0.758 74 L CB -1.391 40.715 42.059 0.078 0.000 0.890 74 L HN 0.455 nan 8.230 nan 0.000 0.433 75 F N -0.125 119.709 119.950 -0.193 0.000 2.075 75 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 75 F C 2.319 177.971 175.800 -0.245 0.000 1.113 75 F CA 1.514 59.325 58.000 -0.316 0.000 1.218 75 F CB -0.514 38.014 39.000 -0.788 0.000 0.984 75 F HN 0.137 nan 8.300 nan 0.000 0.472 76 G N 0.651 109.275 108.800 -0.294 0.000 2.469 76 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 76 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 76 G C 1.392 176.134 174.900 -0.263 0.000 1.136 76 G CA 0.991 45.908 45.100 -0.305 0.000 0.759 76 G HN 0.317 nan 8.290 nan 0.000 0.562 77 L N 0.778 121.889 121.223 -0.187 0.000 2.456 77 L HA 0.218 4.558 4.340 -0.000 0.000 0.224 77 L C 2.325 179.093 176.870 -0.171 0.000 1.148 77 L CA 1.130 55.878 54.840 -0.153 0.000 0.825 77 L CB -0.652 41.339 42.059 -0.114 0.000 0.937 77 L HN 0.509 nan 8.230 nan 0.000 0.450 78 G N -2.062 106.597 108.800 -0.236 0.000 2.157 78 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 78 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 78 G C 1.010 175.841 174.900 -0.115 0.000 0.979 78 G CA 0.422 45.398 45.100 -0.206 0.000 0.650 78 G HN 0.191 nan 8.290 nan 0.000 0.529 79 V N -0.424 119.442 119.914 -0.081 0.000 2.535 79 V HA 0.242 4.362 4.120 -0.000 0.000 0.246 79 V C 1.317 177.419 176.094 0.014 0.000 1.045 79 V CA 1.101 63.383 62.300 -0.029 0.000 1.058 79 V CB -0.077 31.735 31.823 -0.019 0.000 0.689 79 V HN 0.274 nan 8.190 nan 0.000 0.461 80 L N 1.930 123.189 121.223 0.060 0.000 2.257 80 L HA 0.473 4.813 4.340 -0.000 0.000 0.290 80 L C -2.313 174.669 176.870 0.187 0.000 1.044 80 L CA -2.554 52.365 54.840 0.132 0.000 0.810 80 L CB 0.630 42.817 42.059 0.213 0.000 1.193 80 L HN 0.068 nan 8.230 nan 0.000 0.425 81 P HA 0.086 nan 4.420 nan 0.000 0.269 81 P C 0.229 177.665 177.300 0.227 0.000 1.215 81 P CA -0.258 62.927 63.100 0.141 0.000 0.780 81 P CB 0.721 32.465 31.700 0.074 0.000 0.898 82 D N 1.431 122.008 120.400 0.295 0.000 2.160 82 D HA -0.218 4.422 4.640 -0.000 0.000 0.189 82 D C 1.080 177.452 176.300 0.120 0.000 1.003 82 D CA 1.925 56.096 54.000 0.284 0.000 0.846 82 D CB -0.792 40.184 40.800 0.292 0.000 0.949 82 D HN 0.533 nan 8.370 nan 0.000 0.446 83 D N -0.119 120.289 120.400 0.014 0.000 2.182 83 D HA -0.104 4.535 4.640 -0.000 0.000 0.201 83 D C 2.041 178.359 176.300 0.030 0.000 0.986 83 D CA 0.494 54.437 54.000 -0.094 0.000 0.847 83 D CB 0.017 40.713 40.800 -0.172 0.000 0.942 83 D HN 0.249 nan 8.370 nan 0.000 0.467 84 I N 0.033 120.616 120.570 0.021 0.000 2.233 84 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 84 I C 2.172 178.239 176.117 -0.082 0.000 1.093 84 I CA 0.928 62.218 61.300 -0.017 0.000 1.380 84 I CB -0.825 37.174 38.000 -0.001 0.000 1.067 84 I HN 0.108 nan 8.210 nan 0.000 0.413 85 Y N 2.229 122.398 120.300 -0.217 0.000 2.097 85 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 85 Y C 2.760 178.432 175.900 -0.381 0.000 1.152 85 Y CA 2.011 59.866 58.100 -0.407 0.000 1.136 85 Y CB -0.933 37.008 38.460 -0.865 0.000 0.975 85 Y HN 0.249 nan 8.280 nan 0.000 0.498 86 H N -0.690 118.127 119.070 -0.421 0.000 2.319 86 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 86 H C 1.862 177.065 175.328 -0.208 0.000 1.092 86 H CA 1.585 57.421 56.048 -0.355 0.000 1.302 86 H CB -0.133 29.603 29.762 -0.043 0.000 1.373 86 H HN 0.331 nan 8.280 nan 0.000 0.497 87 D N 0.262 120.686 120.400 0.040 0.000 2.097 87 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 87 D C 2.223 178.504 176.300 -0.030 0.000 0.984 87 D CA 0.901 54.931 54.000 0.051 0.000 0.826 87 D CB -0.226 40.633 40.800 0.100 0.000 0.973 87 D HN 0.349 nan 8.370 nan 0.000 0.460 88 I N 1.175 121.630 120.570 -0.192 0.000 2.127 88 I HA -0.235 3.935 4.170 -0.000 0.000 0.241 88 I C 2.350 178.376 176.117 -0.152 0.000 1.075 88 I CA 1.072 62.218 61.300 -0.256 0.000 1.334 88 I CB -0.348 37.358 38.000 -0.489 0.000 1.040 88 I HN -0.027 nan 8.210 nan 0.000 0.405 89 E N 1.168 121.183 120.200 -0.309 0.000 2.033 89 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 89 E C 1.840 178.373 176.600 -0.112 0.000 1.011 89 E CA 1.734 57.971 56.400 -0.271 0.000 0.815 89 E CB -0.477 28.913 29.700 -0.516 0.000 0.755 89 E HN 0.489 nan 8.360 nan 0.000 0.451 90 D N 0.655 121.006 120.400 -0.082 0.000 2.133 90 D HA -0.175 4.465 4.640 -0.000 0.000 0.192 90 D C 2.138 178.479 176.300 0.067 0.000 1.001 90 D CA 0.878 54.878 54.000 0.001 0.000 0.844 90 D CB -0.478 40.334 40.800 0.019 0.000 0.944 90 D HN 0.209 nan 8.370 nan 0.000 0.447 91 I N 0.501 121.152 120.570 0.134 0.000 2.335 91 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 91 I C 2.315 178.558 176.117 0.209 0.000 1.129 91 I CA 0.691 62.151 61.300 0.265 0.000 1.402 91 I CB -0.092 38.160 38.000 0.420 0.000 1.069 91 I HN -0.024 nan 8.210 nan 0.000 0.424 92 I N 0.195 120.841 120.570 0.126 0.000 2.286 92 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 92 I C 2.522 178.630 176.117 -0.015 0.000 1.104 92 I CA 1.205 62.551 61.300 0.077 0.000 1.397 92 I CB -0.311 37.719 38.000 0.049 0.000 1.072 92 I HN 0.087 nan 8.210 nan 0.000 0.417 93 K N 0.627 120.991 120.400 -0.059 0.000 2.020 93 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 93 K C 2.135 178.571 176.600 -0.274 0.000 1.050 93 K CA 1.736 57.909 56.287 -0.191 0.000 0.929 93 K CB -0.252 32.169 32.500 -0.133 0.000 0.714 93 K HN 0.088 nan 8.250 nan 0.000 0.443 94 L N 1.801 122.986 121.223 -0.063 0.000 2.046 94 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 94 L C 2.230 179.009 176.870 -0.153 0.000 1.077 94 L CA 1.807 56.651 54.840 0.007 0.000 0.747 94 L CB -0.454 41.551 42.059 -0.089 0.000 0.896 94 L HN 0.099 nan 8.230 nan 0.000 0.432 95 K N -0.541 119.788 120.400 -0.119 0.000 2.063 95 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 95 K C 1.713 178.285 176.600 -0.046 0.000 1.048 95 K CA 1.792 58.048 56.287 -0.051 0.000 0.928 95 K CB -0.181 32.390 32.500 0.118 0.000 0.713 95 K HN 0.464 nan 8.250 nan 0.000 0.442 96 N N 0.422 119.070 118.700 -0.086 0.000 2.331 96 N HA -0.127 4.613 4.740 -0.000 0.000 0.180 96 N C 1.671 177.133 175.510 -0.081 0.000 1.019 96 N CA 0.773 53.768 53.050 -0.091 0.000 0.881 96 N CB -0.493 37.923 38.487 -0.119 0.000 0.972 96 N HN 0.355 nan 8.380 nan 0.000 0.435 97 H N 1.018 120.057 119.070 -0.050 0.000 2.251 97 H HA -0.063 4.493 4.556 -0.000 0.000 0.294 97 H C 1.928 177.241 175.328 -0.025 0.000 1.078 97 H CA 0.916 56.938 56.048 -0.044 0.000 1.246 97 H CB -0.439 29.277 29.762 -0.077 0.000 1.358 97 H HN 0.062 nan 8.280 nan 0.000 0.488 98 L N 1.513 122.796 121.223 0.101 0.000 2.013 98 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 98 L C 1.937 178.830 176.870 0.039 0.000 1.073 98 L CA 1.406 56.282 54.840 0.060 0.000 0.753 98 L CB -1.156 40.887 42.059 -0.027 0.000 0.890 98 L HN 0.330 nan 8.230 nan 0.000 0.432 99 N N -1.021 117.694 118.700 0.024 0.000 2.573 99 N HA -0.082 4.658 4.740 -0.000 0.000 0.187 99 N C 1.496 177.015 175.510 0.015 0.000 1.107 99 N CA 0.829 53.888 53.050 0.016 0.000 0.918 99 N CB 0.014 38.508 38.487 0.013 0.000 0.966 99 N HN 0.283 nan 8.380 nan 0.000 0.448 100 S N -0.291 115.425 115.700 0.028 0.000 2.556 100 S HA 0.023 4.493 4.470 -0.000 0.000 0.216 100 S C 0.187 174.807 174.600 0.033 0.000 0.970 100 S CA -0.231 57.987 58.200 0.029 0.000 0.912 100 S CB 0.565 63.789 63.200 0.040 0.000 0.790 100 S HN 0.205 nan 8.310 nan 0.000 0.504 101 D N 0.904 121.325 120.400 0.036 0.000 2.381 101 D HA 0.535 5.175 4.640 -0.000 0.000 0.235 101 D C 0.642 176.925 176.300 -0.029 0.000 1.068 101 D CA -0.329 53.691 54.000 0.034 0.000 0.832 101 D CB 1.694 42.562 40.800 0.112 0.000 1.101 101 D HN 0.058 nan 8.370 nan 0.000 0.515 102 A N 2.960 125.758 122.820 -0.037 0.000 2.019 102 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 102 A C 1.115 178.619 177.584 -0.133 0.000 1.164 102 A CA 0.713 52.711 52.037 -0.064 0.000 0.644 102 A CB -0.068 18.905 19.000 -0.045 0.000 0.805 102 A HN 0.485 nan 8.150 nan 0.000 0.449 103 S N 1.186 116.767 115.700 -0.199 0.000 2.580 103 S HA 0.325 4.795 4.470 -0.000 0.000 0.274 103 S C -0.663 173.554 174.600 -0.639 0.000 1.329 103 S CA -0.492 57.480 58.200 -0.380 0.000 1.036 103 S CB 0.672 63.634 63.200 -0.397 0.000 0.919 103 S HN 0.403 nan 8.310 nan 0.000 0.515 104 D N 1.310 121.381 120.400 -0.548 0.000 2.232 104 D HA 0.416 5.056 4.640 -0.000 0.000 0.242 104 D C -0.728 175.221 176.300 -0.586 0.000 1.093 104 D CA 0.001 53.721 54.000 -0.466 0.000 0.845 104 D CB 0.701 41.375 40.800 -0.210 0.000 1.124 104 D HN 0.361 nan 8.370 nan 0.000 0.467 105 Y N 0.446 120.706 120.300 -0.067 0.000 2.602 105 Y HA 0.505 5.055 4.550 -0.000 0.000 0.330 105 Y C 0.676 176.513 175.900 -0.105 0.000 1.114 105 Y CA -1.038 57.016 58.100 -0.077 0.000 1.182 105 Y CB 1.053 39.456 38.460 -0.095 0.000 1.305 105 Y HN 0.127 nan 8.280 nan 0.000 0.502 106 E N -0.456 119.813 120.200 0.115 0.000 2.244 106 E HA 0.391 4.741 4.350 -0.000 0.000 0.266 106 E C -0.375 176.245 176.600 0.033 0.000 0.914 106 E CA -0.641 55.781 56.400 0.037 0.000 0.794 106 E CB 0.787 30.531 29.700 0.074 0.000 1.210 106 E HN 0.449 nan 8.360 nan 0.000 0.414 107 F N 0.261 120.231 119.950 0.034 0.000 2.494 107 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 107 F C 2.159 177.957 175.800 -0.004 0.000 1.106 107 F CA 1.387 59.390 58.000 0.005 0.000 1.452 107 F CB 0.055 39.016 39.000 -0.065 0.000 1.085 107 F HN 0.413 nan 8.300 nan 0.000 0.569 108 T N -1.752 112.900 114.554 0.163 0.000 3.069 108 T HA 0.043 4.393 4.350 -0.000 0.000 0.252 108 T C 0.359 175.096 174.700 0.061 0.000 1.053 108 T CA -0.194 61.962 62.100 0.093 0.000 0.964 108 T CB -0.399 68.507 68.868 0.063 0.000 1.005 108 T HN -0.118 nan 8.240 nan 0.000 0.532 109 D N 2.376 122.805 120.400 0.048 0.000 2.302 109 D HA 0.220 4.860 4.640 -0.000 0.000 0.248 109 D C -1.629 174.644 176.300 -0.045 0.000 1.094 109 D CA -1.919 52.083 54.000 0.005 0.000 0.897 109 D CB 1.841 42.641 40.800 -0.001 0.000 1.200 109 D HN 0.073 nan 8.370 nan 0.000 0.429 110 P HA -0.143 nan 4.420 nan 0.000 0.218 110 P C 1.003 178.234 177.300 -0.117 0.000 1.148 110 P CA 1.037 64.098 63.100 -0.066 0.000 0.822 110 P CB 0.143 31.808 31.700 -0.058 0.000 0.784 111 N N -1.078 117.498 118.700 -0.207 0.000 2.521 111 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 111 N C 1.029 176.365 175.510 -0.289 0.000 1.146 111 N CA 0.747 53.621 53.050 -0.292 0.000 0.893 111 N CB -0.183 38.040 38.487 -0.440 0.000 0.975 111 N HN 0.127 nan 8.380 nan 0.000 0.451 112 I N 0.106 120.554 120.570 -0.203 0.000 3.194 112 I HA 0.041 4.211 4.170 -0.000 0.000 0.271 112 I C 2.150 178.275 176.117 0.014 0.000 1.150 112 I CA 0.089 61.330 61.300 -0.100 0.000 1.440 112 I CB -1.022 36.938 38.000 -0.066 0.000 1.276 112 I HN 0.032 nan 8.210 nan 0.000 0.457 113 L N 1.325 122.561 121.223 0.022 0.000 2.056 113 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 113 L C 2.474 179.360 176.870 0.025 0.000 1.078 113 L CA 1.885 56.758 54.840 0.056 0.000 0.749 113 L CB -0.555 41.531 42.059 0.044 0.000 0.901 113 L HN 0.107 nan 8.230 nan 0.000 0.433 114 E N -0.201 119.992 120.200 -0.013 0.000 2.072 114 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 114 E C -0.100 176.489 176.600 -0.018 0.000 0.985 114 E CA 1.446 57.834 56.400 -0.021 0.000 0.801 114 E CB -1.689 27.988 29.700 -0.039 0.000 0.750 114 E HN 0.429 nan 8.360 nan 0.000 0.452 115 P HA -0.132 nan 4.420 nan 0.000 0.216 115 P C 1.909 179.229 177.300 0.033 0.000 1.150 115 P CA 1.114 64.207 63.100 -0.012 0.000 0.837 115 P CB -0.256 31.427 31.700 -0.028 0.000 0.786 116 I N -1.986 118.629 120.570 0.076 0.000 2.480 116 I HA -0.059 4.111 4.170 -0.000 0.000 0.251 116 I C 1.638 177.793 176.117 0.064 0.000 1.124 116 I CA 1.384 62.757 61.300 0.121 0.000 1.444 116 I CB -0.473 37.654 38.000 0.212 0.000 1.098 116 I HN -0.211 nan 8.210 nan 0.000 0.428 117 K N 1.431 121.853 120.400 0.038 0.000 2.218 117 K HA -0.181 4.138 4.320 -0.000 0.000 0.205 117 K C 2.041 178.630 176.600 -0.020 0.000 1.046 117 K CA 1.698 57.990 56.287 0.009 0.000 0.933 117 K CB -0.054 32.447 32.500 0.003 0.000 0.728 117 K HN 0.358 nan 8.250 nan 0.000 0.454 118 K N 0.038 120.419 120.400 -0.033 0.000 2.103 118 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 118 K C -0.053 176.453 176.600 -0.157 0.000 1.052 118 K CA 0.180 56.415 56.287 -0.087 0.000 0.945 118 K CB 0.053 32.505 32.500 -0.080 0.000 0.722 118 K HN -0.069 nan 8.250 nan 0.000 0.443 119 L N 1.984 123.154 121.223 -0.089 0.000 2.678 119 L HA -0.138 4.202 4.340 -0.000 0.000 0.285 119 L C 1.082 177.893 176.870 -0.099 0.000 1.233 119 L CA 1.035 55.825 54.840 -0.083 0.000 0.920 119 L CB -0.229 41.859 42.059 0.048 0.000 1.176 119 L HN 0.279 nan 8.230 nan 0.000 0.495 120 H N 2.310 121.403 119.070 0.038 0.000 2.265 120 H HA -0.217 4.339 4.556 -0.000 0.000 0.295 120 H C 1.693 177.046 175.328 0.041 0.000 1.084 120 H CA 1.888 57.957 56.048 0.035 0.000 1.261 120 H CB 0.036 29.823 29.762 0.041 0.000 1.360 120 H HN 0.483 nan 8.280 nan 0.000 0.487 121 L N 0.866 122.197 121.223 0.180 0.000 2.201 121 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 121 L C 2.386 179.309 176.870 0.088 0.000 1.105 121 L CA 1.108 56.021 54.840 0.122 0.000 0.775 121 L CB -0.526 41.602 42.059 0.115 0.000 0.913 121 L HN 0.367 nan 8.230 nan 0.000 0.440 122 V N -2.421 117.539 119.914 0.077 0.000 2.453 122 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 122 V C 2.439 178.555 176.094 0.038 0.000 1.048 122 V CA 1.285 63.618 62.300 0.054 0.000 1.049 122 V CB -0.501 31.355 31.823 0.055 0.000 0.672 122 V HN 0.409 nan 8.190 nan 0.000 0.457 123 K N 0.625 121.046 120.400 0.034 0.000 2.032 123 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 123 K C 1.314 177.938 176.600 0.039 0.000 1.048 123 K CA 1.438 57.742 56.287 0.029 0.000 0.927 123 K CB -0.233 32.281 32.500 0.024 0.000 0.712 123 K HN 0.491 nan 8.250 nan 0.000 0.441 129 Q N 1.605 121.397 119.800 -0.013 0.000 2.368 129 Q HA 0.689 5.029 4.340 -0.000 0.000 0.256 129 Q C -0.924 175.070 176.000 -0.010 0.000 0.980 129 Q CA 0.087 55.885 55.803 -0.008 0.000 0.887 129 Q CB 1.769 30.506 28.738 -0.003 0.000 1.221 129 Q HN 0.140 nan 8.270 nan 0.000 0.458 130 L N 1.809 123.026 121.223 -0.010 0.000 2.334 130 L HA 0.461 4.801 4.340 -0.000 0.000 0.272 130 L C 0.016 176.883 176.870 -0.006 0.000 1.020 130 L CA -0.464 54.369 54.840 -0.012 0.000 0.812 130 L CB 1.578 43.626 42.059 -0.017 0.000 1.264 130 L HN 0.616 nan 8.230 nan 0.000 0.439 131 E N 1.569 121.765 120.200 -0.006 0.000 2.114 131 E HA 0.420 4.770 4.350 -0.000 0.000 0.266 131 E C -1.148 175.451 176.600 -0.002 0.000 0.896 131 E CA -0.469 55.930 56.400 -0.002 0.000 0.750 131 E CB 2.031 31.729 29.700 -0.002 0.000 1.121 131 E HN 0.207 nan 8.360 nan 0.000 0.413 132 V N 4.363 124.279 119.914 0.004 0.000 2.275 132 V HA 0.125 4.245 4.120 -0.000 0.000 0.272 132 V C 0.018 176.121 176.094 0.015 0.000 1.028 132 V CA -0.887 61.416 62.300 0.006 0.000 0.810 132 V CB 0.297 32.125 31.823 0.009 0.000 1.043 132 V HN 0.627 nan 8.190 nan 0.000 0.453 133 N N 4.290 122.995 118.700 0.008 0.000 2.468 133 N HA 0.154 4.894 4.740 -0.000 0.000 0.265 133 N C 0.009 175.532 175.510 0.022 0.000 1.199 133 N CA -0.239 52.818 53.050 0.011 0.000 0.928 133 N CB 1.395 39.882 38.487 -0.000 0.000 1.059 133 N HN 0.813 nan 8.380 nan 0.000 0.467 134 E N 2.129 122.352 120.200 0.039 0.000 2.313 134 E HA 0.376 4.726 4.350 -0.000 0.000 0.272 134 E C -2.559 174.072 176.600 0.052 0.000 1.038 134 E CA -1.845 54.598 56.400 0.073 0.000 0.863 134 E CB 0.005 29.772 29.700 0.111 0.000 1.060 134 E HN 0.255 nan 8.360 nan 0.000 0.402 135 P HA -0.052 nan 4.420 nan 0.000 0.263 135 P C -0.572 176.735 177.300 0.012 0.000 1.175 135 P CA 0.255 63.369 63.100 0.024 0.000 0.761 135 P CB 0.595 32.353 31.700 0.096 0.000 0.794 136 D N 0.741 121.121 120.400 -0.033 0.000 2.178 136 D HA -0.063 4.577 4.640 -0.000 0.000 0.217 136 D C -0.304 175.990 176.300 -0.010 0.000 0.992 136 D CA 0.978 54.965 54.000 -0.022 0.000 0.895 136 D CB -0.387 40.391 40.800 -0.037 0.000 1.031 136 D HN 0.413 nan 8.370 nan 0.000 0.453 137 D N 1.823 122.205 120.400 -0.031 0.000 2.383 137 D HA 0.061 4.701 4.640 -0.000 0.000 0.275 137 D C -0.319 176.009 176.300 0.046 0.000 1.344 137 D CA 0.421 54.420 54.000 -0.001 0.000 0.984 137 D CB 0.170 40.961 40.800 -0.016 0.000 1.104 137 D HN 0.115 nan 8.370 nan 0.000 0.524 138 D N 0.295 120.722 120.400 0.045 0.000 2.447 138 D HA 0.375 5.015 4.640 -0.000 0.000 0.265 138 D C 1.258 177.599 176.300 0.069 0.000 1.250 138 D CA -0.499 53.536 54.000 0.059 0.000 1.046 138 D CB 0.588 41.407 40.800 0.031 0.000 1.095 138 D HN 0.276 nan 8.370 nan 0.000 0.555 139 I N -0.720 119.883 120.570 0.056 0.000 5.740 139 I HA -0.318 3.852 4.170 -0.000 0.000 0.126 139 I C -0.410 175.760 176.117 0.087 0.000 1.816 139 I CA 0.538 61.868 61.300 0.051 0.000 2.039 139 I CB -1.577 36.446 38.000 0.037 0.000 3.384 139 I HN 0.449 nan 8.210 nan 0.000 0.170 140 D N 1.042 121.528 120.400 0.143 0.000 2.911 140 D HA 0.238 4.878 4.640 -0.000 0.000 0.233 140 D C 1.492 177.888 176.300 0.160 0.000 1.134 140 D CA -0.109 54.029 54.000 0.230 0.000 1.011 140 D CB -0.100 40.930 40.800 0.383 0.000 1.174 140 D HN 0.465 nan 8.370 nan 0.000 0.440 141 L N -0.970 120.303 121.223 0.083 0.000 2.107 141 L HA -0.379 3.961 4.340 -0.000 0.000 0.240 141 L C 2.257 179.151 176.870 0.040 0.000 1.115 141 L CA 2.072 56.943 54.840 0.051 0.000 0.840 141 L CB -1.517 40.549 42.059 0.011 0.000 0.935 141 L HN 0.224 nan 8.230 nan 0.000 0.449 142 E N -1.032 119.125 120.200 -0.071 0.000 2.077 142 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 142 E C 2.122 178.593 176.600 -0.216 0.000 0.989 142 E CA 1.542 57.809 56.400 -0.223 0.000 0.800 142 E CB -0.117 29.317 29.700 -0.443 0.000 0.746 142 E HN 0.516 nan 8.360 nan 0.000 0.452 143 F N -0.804 119.183 119.950 0.062 0.000 2.234 143 F HA -0.084 4.443 4.527 -0.000 0.000 0.296 143 F C 2.226 178.060 175.800 0.057 0.000 1.089 143 F CA 0.819 58.849 58.000 0.049 0.000 1.343 143 F CB -0.807 38.219 39.000 0.045 0.000 1.040 143 F HN 0.129 nan 8.300 nan 0.000 0.498 144 Y N 0.984 121.384 120.300 0.167 0.000 2.181 144 Y HA -0.286 4.264 4.550 -0.000 0.000 0.288 144 Y C 2.505 178.445 175.900 0.065 0.000 1.146 144 Y CA 1.866 60.025 58.100 0.098 0.000 1.164 144 Y CB -0.579 37.922 38.460 0.069 0.000 0.982 144 Y HN 0.054 nan 8.280 nan 0.000 0.515 145 Q N 0.421 120.266 119.800 0.075 0.000 2.002 145 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 145 Q C 2.300 178.249 176.000 -0.084 0.000 0.988 145 Q CA 2.593 58.388 55.803 -0.013 0.000 0.843 145 Q CB -0.505 28.257 28.738 0.040 0.000 0.908 145 Q HN 0.617 nan 8.270 nan 0.000 0.420 146 L N 0.071 121.272 121.223 -0.037 0.000 2.013 146 L HA -0.306 4.034 4.340 -0.000 0.000 0.212 146 L C 2.664 179.513 176.870 -0.036 0.000 1.073 146 L CA 1.800 56.627 54.840 -0.022 0.000 0.753 146 L CB -0.490 41.580 42.059 0.019 0.000 0.890 146 L HN 0.424 nan 8.230 nan 0.000 0.432 147 Q N -0.207 119.564 119.800 -0.048 0.000 2.135 147 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 147 Q C 2.361 178.270 176.000 -0.151 0.000 0.981 147 Q CA 1.457 57.207 55.803 -0.088 0.000 0.856 147 Q CB -0.029 28.644 28.738 -0.108 0.000 0.902 147 Q HN 0.525 nan 8.270 nan 0.000 0.425 148 L N 0.015 121.094 121.223 -0.240 0.000 2.072 148 L HA -0.211 4.129 4.340 -0.000 0.000 0.205 148 L C 2.225 179.033 176.870 -0.103 0.000 1.079 148 L CA 1.380 56.081 54.840 -0.233 0.000 0.752 148 L CB -0.140 41.733 42.059 -0.309 0.000 0.906 148 L HN 0.359 nan 8.230 nan 0.000 0.436 149 Q N -0.716 119.038 119.800 -0.076 0.000 2.084 149 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 149 Q C 2.237 178.213 176.000 -0.040 0.000 0.978 149 Q CA 1.627 57.408 55.803 -0.036 0.000 0.844 149 Q CB -0.108 28.616 28.738 -0.024 0.000 0.898 149 Q HN 0.332 nan 8.270 nan 0.000 0.426 150 R N 0.315 120.786 120.500 -0.049 0.000 2.081 150 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 150 R C 2.198 178.463 176.300 -0.059 0.000 1.131 150 R CA 1.494 57.566 56.100 -0.046 0.000 0.960 150 R CB 0.048 30.327 30.300 -0.036 0.000 0.856 150 R HN 0.334 nan 8.270 nan 0.000 0.436 151 Q N -0.192 119.568 119.800 -0.065 0.000 2.050 151 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 151 Q C 2.171 178.130 176.000 -0.068 0.000 0.980 151 Q CA 1.857 57.622 55.803 -0.063 0.000 0.840 151 Q CB 0.040 28.741 28.738 -0.061 0.000 0.898 151 Q HN 0.411 nan 8.270 nan 0.000 0.424 152 Q N -0.024 119.749 119.800 -0.046 0.000 2.020 152 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 152 Q C 2.110 177.998 176.000 -0.187 0.000 0.982 152 Q CA 1.533 57.317 55.803 -0.032 0.000 0.838 152 Q CB -0.150 28.636 28.738 0.079 0.000 0.899 152 Q HN 0.182 nan 8.270 nan 0.000 0.423 153 Q N 0.545 120.263 119.800 -0.136 0.000 2.133 153 Q HA -0.206 4.134 4.340 -0.000 0.000 0.208 153 Q C 1.789 177.666 176.000 -0.205 0.000 0.991 153 Q CA 1.642 57.343 55.803 -0.170 0.000 0.867 153 Q CB -0.297 28.386 28.738 -0.092 0.000 0.911 153 Q HN 0.364 nan 8.270 nan 0.000 0.417 154 I N -0.194 120.282 120.570 -0.157 0.000 2.127 154 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 154 I C 2.324 178.318 176.117 -0.205 0.000 1.075 154 I CA 1.318 62.532 61.300 -0.143 0.000 1.334 154 I CB -1.208 36.734 38.000 -0.097 0.000 1.040 154 I HN 0.249 nan 8.210 nan 0.000 0.405 155 I N 0.764 121.183 120.570 -0.253 0.000 2.142 155 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 155 I C 2.711 178.507 176.117 -0.535 0.000 1.078 155 I CA 1.472 62.590 61.300 -0.303 0.000 1.343 155 I CB -0.440 37.423 38.000 -0.229 0.000 1.046 155 I HN 0.208 nan 8.210 nan 0.000 0.405 156 K N 0.603 120.451 120.400 -0.920 0.000 2.074 156 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 156 K C 2.239 178.510 176.600 -0.549 0.000 1.048 156 K CA 2.025 57.595 56.287 -1.195 0.000 0.926 156 K CB -0.060 31.737 32.500 -1.171 0.000 0.713 156 K HN 0.195 nan 8.250 nan 0.000 0.444 157 S N -0.197 115.302 115.700 -0.336 0.000 2.368 157 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 157 S C 1.866 176.394 174.600 -0.120 0.000 1.029 157 S CA 1.193 59.292 58.200 -0.168 0.000 0.988 157 S CB -0.334 62.794 63.200 -0.121 0.000 0.838 157 S HN 0.639 nan 8.310 nan 0.000 0.462 158 G N 1.529 110.245 108.800 -0.141 0.000 2.421 158 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 158 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 158 G C 1.351 176.225 174.900 -0.044 0.000 1.171 158 G CA 0.438 45.492 45.100 -0.077 0.000 0.775 158 G HN 0.405 nan 8.290 nan 0.000 0.543 159 L N 0.685 121.861 121.223 -0.079 0.000 2.042 159 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 159 L C 3.123 180.043 176.870 0.083 0.000 1.076 159 L CA 1.603 56.450 54.840 0.010 0.000 0.749 159 L CB -0.296 41.743 42.059 -0.033 0.000 0.893 159 L HN 0.230 nan 8.230 nan 0.000 0.432 160 S N 0.097 115.842 115.700 0.076 0.000 2.365 160 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 160 S C 1.831 176.461 174.600 0.050 0.000 1.039 160 S CA 1.519 59.781 58.200 0.105 0.000 1.033 160 S CB -0.378 62.873 63.200 0.085 0.000 0.887 160 S HN 0.358 nan 8.310 nan 0.000 0.447 161 L N 1.205 122.446 121.223 0.030 0.000 2.131 161 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 161 L C 2.728 179.631 176.870 0.055 0.000 1.092 161 L CA 1.056 55.914 54.840 0.032 0.000 0.759 161 L CB -0.773 41.297 42.059 0.018 0.000 0.903 161 L HN 0.301 nan 8.230 nan 0.000 0.435 162 A N 0.647 123.509 122.820 0.070 0.000 1.883 162 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 162 A C 2.240 179.908 177.584 0.141 0.000 1.186 162 A CA 1.941 54.040 52.037 0.103 0.000 0.624 162 A CB -0.708 18.365 19.000 0.122 0.000 0.822 162 A HN 0.368 nan 8.150 nan 0.000 0.444 163 I N -0.810 119.840 120.570 0.133 0.000 2.252 163 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 163 I C 2.312 178.512 176.117 0.138 0.000 1.102 163 I CA 0.878 62.273 61.300 0.158 0.000 1.385 163 I CB -0.234 37.733 38.000 -0.055 0.000 1.064 163 I HN 0.142 nan 8.210 nan 0.000 0.414 164 V N 0.864 120.819 119.914 0.068 0.000 2.407 164 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 164 V C 2.529 178.668 176.094 0.076 0.000 1.055 164 V CA 2.150 64.483 62.300 0.056 0.000 1.049 164 V CB -0.575 31.266 31.823 0.029 0.000 0.662 164 V HN 0.482 nan 8.190 nan 0.000 0.455 165 E N 0.519 120.766 120.200 0.080 0.000 2.106 165 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 165 E C 1.922 178.571 176.600 0.082 0.000 0.984 165 E CA 1.505 57.947 56.400 0.070 0.000 0.806 165 E CB -0.338 29.399 29.700 0.063 0.000 0.750 165 E HN 0.600 nan 8.360 nan 0.000 0.458 166 I N -0.105 120.536 120.570 0.119 0.000 2.163 166 I HA -0.318 3.852 4.170 -0.000 0.000 0.240 166 I C 2.256 178.437 176.117 0.108 0.000 1.081 166 I CA 0.981 62.344 61.300 0.106 0.000 1.353 166 I CB -0.301 37.775 38.000 0.126 0.000 1.054 166 I HN 0.280 nan 8.210 nan 0.000 0.407 167 C N 0.290 119.695 119.300 0.174 0.000 2.413 167 C HA -0.171 4.289 4.460 -0.000 0.000 0.277 167 C C 2.554 177.593 174.990 0.082 0.000 1.265 167 C CA 1.301 60.406 59.018 0.144 0.000 1.752 167 C CB -1.733 26.095 27.740 0.146 0.000 1.998 167 C HN 0.544 nan 8.230 nan 0.000 0.489 168 N N 0.518 119.261 118.700 0.071 0.000 2.069 168 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 168 N C 1.767 177.302 175.510 0.043 0.000 1.031 168 N CA 1.446 54.525 53.050 0.049 0.000 0.852 168 N CB -0.112 38.402 38.487 0.044 0.000 1.018 168 N HN 0.448 nan 8.380 nan 0.000 0.423 169 E N 0.563 120.789 120.200 0.045 0.000 2.150 169 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 169 E C 1.615 178.233 176.600 0.030 0.000 0.985 169 E CA 0.918 57.339 56.400 0.034 0.000 0.814 169 E CB -0.130 29.590 29.700 0.033 0.000 0.752 169 E HN 0.416 nan 8.360 nan 0.000 0.466 170 L N -0.984 120.259 121.223 0.034 0.000 2.395 170 L HA 0.122 4.462 4.340 -0.000 0.000 0.218 170 L C 2.148 179.039 176.870 0.034 0.000 1.130 170 L CA 0.748 55.607 54.840 0.031 0.000 0.826 170 L CB -0.168 41.910 42.059 0.032 0.000 0.941 170 L HN 0.213 nan 8.230 nan 0.000 0.451 171 G N -0.399 108.423 108.800 0.036 0.000 2.813 171 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.209 171 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.209 171 G C 0.905 175.821 174.900 0.026 0.000 1.150 171 G CA -0.157 44.963 45.100 0.032 0.000 0.785 171 G HN 0.174 nan 8.290 nan 0.000 0.535 172 K N 0.000 120.414 120.400 0.024 0.000 2.780 172 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 172 K CA 0.000 56.298 56.287 0.019 0.000 0.838 172 K CB 0.000 32.511 32.500 0.018 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543