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 3kp2_1_B DATA FIRST_RESID 5 DATA SEQUENCE IEDHISFLEK FINDVNTLTA KLLKDLQTEY GISAEQSHVL NMLSIEALTV DATA SEQUENCE GQITEKQGVN KAAVSRRVKK LLNAELVKLE XXXXXXXXXX KIIKLSNKGK DATA SEQUENCE KYIKERKAIM SHIASDMTSD FDSKEIEKVR QVLEIIDYRI QSYTSKL 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 0.000 176.233 176.117 0.194 0.000 1.063 5 I CA 0.000 61.489 61.300 0.315 0.000 1.566 5 I CB 0.000 38.088 38.000 0.146 0.000 1.214 6 E N 1.595 121.881 120.200 0.143 0.000 2.617 6 E HA 0.027 4.377 4.350 0.000 0.000 0.208 6 E C 0.426 177.081 176.600 0.090 0.000 0.888 6 E CA 0.879 57.338 56.400 0.098 0.000 1.485 6 E CB 0.589 30.324 29.700 0.058 0.000 1.482 6 E HN 0.673 nan 8.360 nan 0.000 0.813 7 D N -0.003 120.431 120.400 0.057 0.000 2.347 7 D HA -0.119 4.521 4.640 0.000 0.000 0.213 7 D C 1.619 177.940 176.300 0.035 0.000 0.985 7 D CA 0.773 54.782 54.000 0.015 0.000 0.879 7 D CB 0.020 40.788 40.800 -0.053 0.000 0.919 7 D HN 0.109 nan 8.370 nan 0.000 0.526 8 H N -0.094 119.033 119.070 0.095 0.000 2.403 8 H HA 0.054 4.610 4.556 -0.000 0.000 0.298 8 H C 1.815 177.233 175.328 0.150 0.000 1.059 8 H CA 0.582 56.711 56.048 0.135 0.000 1.363 8 H CB 0.295 30.103 29.762 0.077 0.000 1.410 8 H HN 0.196 nan 8.280 nan 0.000 0.528 9 I N 0.617 121.316 120.570 0.215 0.000 2.202 9 I HA -0.190 3.980 4.170 0.000 0.000 0.242 9 I C 2.312 178.486 176.117 0.095 0.000 1.091 9 I CA 0.947 62.322 61.300 0.125 0.000 1.368 9 I CB -0.738 37.312 38.000 0.082 0.000 1.058 9 I HN 0.054 nan 8.210 nan 0.000 0.410 10 S N 0.768 116.527 115.700 0.098 0.000 2.368 10 S HA -0.207 4.264 4.470 0.000 0.000 0.225 10 S C 1.904 176.552 174.600 0.080 0.000 1.030 10 S CA 1.246 59.490 58.200 0.073 0.000 0.999 10 S CB -0.515 62.727 63.200 0.070 0.000 0.844 10 S HN 0.454 nan 8.310 nan 0.000 0.459 11 F N 2.258 122.229 119.950 0.035 0.000 2.134 11 F HA -0.062 4.467 4.527 0.002 0.000 0.299 11 F C 1.834 177.694 175.800 0.099 0.000 1.097 11 F CA 0.868 58.898 58.000 0.050 0.000 1.264 11 F CB -0.571 38.437 39.000 0.013 0.000 1.001 11 F HN 0.141 nan 8.300 nan 0.000 0.479 12 L N 0.854 121.953 121.223 -0.208 0.000 2.131 12 L HA -0.163 4.177 4.340 0.000 0.000 0.210 12 L C 2.133 178.928 176.870 -0.124 0.000 1.092 12 L CA 1.900 56.613 54.840 -0.212 0.000 0.759 12 L CB -1.000 41.057 42.059 -0.004 0.000 0.903 12 L HN 0.229 nan 8.230 nan 0.000 0.435 13 E N -0.907 119.245 120.200 -0.081 0.000 2.107 13 E HA -0.234 4.116 4.350 0.000 0.000 0.191 13 E C 2.128 178.682 176.600 -0.077 0.000 0.982 13 E CA 1.071 57.441 56.400 -0.051 0.000 0.809 13 E CB -0.025 29.661 29.700 -0.023 0.000 0.756 13 E HN 0.418 nan 8.360 nan 0.000 0.459 14 K N 0.132 120.464 120.400 -0.114 0.000 2.057 14 K HA -0.156 4.164 4.320 0.000 0.000 0.206 14 K C 1.891 178.412 176.600 -0.132 0.000 1.050 14 K CA 1.044 57.272 56.287 -0.098 0.000 0.935 14 K CB -0.179 32.288 32.500 -0.056 0.000 0.715 14 K HN 0.069 nan 8.250 nan 0.000 0.439 15 F N 1.521 121.211 119.950 -0.433 0.000 2.134 15 F HA -0.137 4.392 4.527 0.003 0.000 0.299 15 F C 1.687 177.372 175.800 -0.193 0.000 1.097 15 F CA 1.460 59.233 58.000 -0.377 0.000 1.264 15 F CB -0.058 38.561 39.000 -0.635 0.000 1.001 15 F HN -0.012 nan 8.300 nan 0.000 0.479 16 I N 0.237 120.756 120.570 -0.084 0.000 2.252 16 I HA -0.327 3.843 4.170 0.000 0.000 0.245 16 I C 2.026 178.051 176.117 -0.154 0.000 1.102 16 I CA 1.146 62.382 61.300 -0.106 0.000 1.385 16 I CB -0.672 37.323 38.000 -0.008 0.000 1.064 16 I HN 0.178 nan 8.210 nan 0.000 0.414 17 N N 1.068 119.695 118.700 -0.122 0.000 2.104 17 N HA -0.191 4.550 4.740 0.000 0.000 0.190 17 N C 1.428 176.862 175.510 -0.128 0.000 1.024 17 N CA 1.505 54.493 53.050 -0.103 0.000 0.853 17 N CB -0.466 37.977 38.487 -0.073 0.000 1.008 17 N HN 0.338 nan 8.380 nan 0.000 0.424 18 D N 0.330 120.626 120.400 -0.174 0.000 2.117 18 D HA -0.059 4.581 4.640 0.000 0.000 0.198 18 D C 2.132 178.297 176.300 -0.225 0.000 0.982 18 D CA 0.460 54.352 54.000 -0.180 0.000 0.828 18 D CB -0.355 40.334 40.800 -0.186 0.000 0.967 18 D HN 0.005 nan 8.370 nan 0.000 0.464 19 V N 1.576 121.280 119.914 -0.349 0.000 2.287 19 V HA -0.282 3.838 4.120 0.000 0.000 0.248 19 V C 1.961 177.958 176.094 -0.161 0.000 1.053 19 V CA 1.828 63.944 62.300 -0.308 0.000 1.027 19 V CB -0.695 30.899 31.823 -0.382 0.000 0.646 19 V HN 0.225 nan 8.190 nan 0.000 0.447 20 N N -0.360 118.259 118.700 -0.134 0.000 2.104 20 N HA -0.176 4.564 4.740 0.000 0.000 0.190 20 N C 1.794 177.266 175.510 -0.063 0.000 1.024 20 N CA 1.770 54.773 53.050 -0.079 0.000 0.853 20 N CB -0.250 38.193 38.487 -0.073 0.000 1.008 20 N HN 0.483 nan 8.380 nan 0.000 0.424 21 T N 1.544 116.054 114.554 -0.073 0.000 2.708 21 T HA -0.110 4.240 4.350 0.000 0.000 0.266 21 T C 1.929 176.601 174.700 -0.047 0.000 1.037 21 T CA 0.647 62.715 62.100 -0.053 0.000 1.146 21 T CB -0.349 68.486 68.868 -0.055 0.000 0.865 21 T HN 0.118 nan 8.240 nan 0.000 0.435 22 L N 1.246 122.431 121.223 -0.063 0.000 2.012 22 L HA -0.123 4.218 4.340 0.000 0.000 0.210 22 L C 2.491 179.338 176.870 -0.037 0.000 1.073 22 L CA 1.932 56.741 54.840 -0.053 0.000 0.748 22 L CB -1.266 40.749 42.059 -0.072 0.000 0.891 22 L HN 0.194 nan 8.230 nan 0.000 0.431 23 T N 0.002 114.532 114.554 -0.040 0.000 2.684 23 T HA -0.196 4.154 4.350 0.000 0.000 0.267 23 T C 1.927 176.624 174.700 -0.005 0.000 1.036 23 T CA 1.498 63.586 62.100 -0.020 0.000 1.148 23 T CB -0.723 68.137 68.868 -0.015 0.000 0.863 23 T HN 0.545 nan 8.240 nan 0.000 0.436 24 A N 1.862 124.677 122.820 -0.008 0.000 1.908 24 A HA -0.181 4.139 4.320 0.000 0.000 0.218 24 A C 2.308 179.895 177.584 0.005 0.000 1.181 24 A CA 1.581 53.619 52.037 0.003 0.000 0.627 24 A CB -0.417 18.579 19.000 -0.006 0.000 0.818 24 A HN 0.415 nan 8.150 nan 0.000 0.445 25 K N -0.579 119.819 120.400 -0.004 0.000 2.031 25 K HA 0.039 4.360 4.320 0.000 0.000 0.205 25 K C 1.846 178.449 176.600 0.005 0.000 1.049 25 K CA 1.218 57.505 56.287 -0.000 0.000 0.939 25 K CB -0.371 32.124 32.500 -0.008 0.000 0.717 25 K HN 0.497 nan 8.250 nan 0.000 0.438 26 L N 0.863 122.086 121.223 0.000 0.000 2.291 26 L HA -0.078 4.262 4.340 0.000 0.000 0.214 26 L C 1.817 178.693 176.870 0.011 0.000 1.120 26 L CA 0.720 55.562 54.840 0.004 0.000 0.799 26 L CB -0.129 41.928 42.059 -0.004 0.000 0.925 26 L HN 0.117 nan 8.230 nan 0.000 0.446 27 L N -1.087 120.145 121.223 0.015 0.000 2.728 27 L HA 0.079 4.419 4.340 0.000 0.000 0.238 27 L C 1.999 178.901 176.870 0.053 0.000 1.143 27 L CA -0.122 54.735 54.840 0.029 0.000 0.937 27 L CB 0.003 42.080 42.059 0.031 0.000 1.225 27 L HN 0.108 nan 8.230 nan 0.000 0.507 28 K N 1.181 121.606 120.400 0.042 0.000 1.988 28 K HA -0.240 4.080 4.320 0.000 0.000 0.221 28 K C 1.514 178.152 176.600 0.063 0.000 1.053 28 K CA 2.378 58.693 56.287 0.047 0.000 0.959 28 K CB 0.092 32.611 32.500 0.032 0.000 0.728 28 K HN 0.154 nan 8.250 nan 0.000 0.447 29 D N 0.461 120.896 120.400 0.059 0.000 2.106 29 D HA -0.211 4.429 4.640 0.000 0.000 0.191 29 D C 1.931 178.298 176.300 0.112 0.000 0.997 29 D CA 1.278 55.320 54.000 0.071 0.000 0.834 29 D CB -0.488 40.347 40.800 0.057 0.000 0.956 29 D HN 0.179 nan 8.370 nan 0.000 0.448 30 L N 0.939 122.239 121.223 0.129 0.000 2.013 30 L HA -0.238 4.102 4.340 0.000 0.000 0.212 30 L C 2.096 179.162 176.870 0.327 0.000 1.073 30 L CA 1.822 56.792 54.840 0.216 0.000 0.753 30 L CB -0.508 41.624 42.059 0.123 0.000 0.890 30 L HN 0.052 nan 8.230 nan 0.000 0.432 31 Q N -1.784 118.159 119.800 0.238 0.000 2.369 31 Q HA -0.121 4.220 4.340 0.000 0.000 0.206 31 Q C 1.826 177.921 176.000 0.160 0.000 0.963 31 Q CA 1.594 57.523 55.803 0.211 0.000 0.894 31 Q CB -0.067 28.756 28.738 0.141 0.000 0.965 31 Q HN 0.563 nan 8.270 nan 0.000 0.475 32 T N 0.669 115.306 114.554 0.138 0.000 2.852 32 T HA -0.133 4.218 4.350 0.000 0.000 0.256 32 T C 1.642 176.400 174.700 0.097 0.000 1.038 32 T CA 1.039 63.194 62.100 0.092 0.000 1.141 32 T CB -0.050 68.857 68.868 0.066 0.000 0.869 32 T HN 0.411 nan 8.240 nan 0.000 0.439 33 E N 0.263 120.541 120.200 0.130 0.000 2.086 33 E HA -0.230 4.120 4.350 0.000 0.000 0.200 33 E C 1.469 178.079 176.600 0.015 0.000 1.012 33 E CA 1.565 58.010 56.400 0.075 0.000 0.812 33 E CB -0.262 29.514 29.700 0.125 0.000 0.743 33 E HN 0.597 nan 8.360 nan 0.000 0.453 34 Y N -0.357 119.968 120.300 0.042 0.000 2.544 34 Y HA 0.216 4.766 4.550 0.001 0.000 0.286 34 Y C 1.440 177.316 175.900 -0.040 0.000 1.141 34 Y CA 0.747 58.843 58.100 -0.007 0.000 1.299 34 Y CB 0.509 38.934 38.460 -0.059 0.000 1.030 34 Y HN 0.277 nan 8.280 nan 0.000 0.543 35 G N 1.786 110.649 108.800 0.106 0.000 2.314 35 G HA2 -0.316 3.644 3.960 0.000 0.000 0.292 35 G HA3 -0.316 3.644 3.960 0.000 0.000 0.292 35 G C -0.123 174.794 174.900 0.028 0.000 1.059 35 G CA 0.484 45.613 45.100 0.048 0.000 0.982 35 G HN 0.438 nan 8.290 nan 0.000 0.505 36 I N 0.673 121.257 120.570 0.023 0.000 2.465 36 I HA 0.634 4.804 4.170 0.000 0.000 0.291 36 I C 0.779 176.889 176.117 -0.011 0.000 1.014 36 I CA -0.461 60.821 61.300 -0.030 0.000 1.093 36 I CB 1.587 39.505 38.000 -0.138 0.000 1.267 36 I HN 0.379 nan 8.210 nan 0.000 0.431 37 S N 5.512 121.206 115.700 -0.010 0.000 2.589 37 S HA 0.328 4.798 4.470 0.000 0.000 0.265 37 S C 1.173 175.782 174.600 0.014 0.000 1.342 37 S CA 0.029 58.231 58.200 0.004 0.000 1.005 37 S CB 1.576 64.776 63.200 -0.000 0.000 0.909 37 S HN 0.823 nan 8.310 nan 0.000 0.555 38 A N 0.455 123.290 122.820 0.024 0.000 2.066 38 A HA -0.046 4.274 4.320 0.000 0.000 0.218 38 A C 2.156 179.771 177.584 0.053 0.000 1.157 38 A CA 1.235 53.299 52.037 0.045 0.000 0.670 38 A CB -1.016 18.001 19.000 0.028 0.000 0.804 38 A HN 1.022 nan 8.150 nan 0.000 0.453 39 E N 0.197 120.410 120.200 0.022 0.000 2.017 39 E HA -0.293 4.057 4.350 0.000 0.000 0.193 39 E C 1.923 178.555 176.600 0.054 0.000 0.997 39 E CA 1.464 57.876 56.400 0.020 0.000 0.804 39 E CB -0.557 29.142 29.700 -0.003 0.000 0.757 39 E HN 0.708 nan 8.360 nan 0.000 0.448 40 Q N 0.593 120.405 119.800 0.020 0.000 2.050 40 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 40 Q C 2.484 178.481 176.000 -0.005 0.000 0.980 40 Q CA 1.690 57.493 55.803 -0.001 0.000 0.840 40 Q CB -0.244 28.473 28.738 -0.036 0.000 0.898 40 Q HN 0.293 nan 8.270 nan 0.000 0.424 41 S N 0.001 115.697 115.700 -0.007 0.000 2.387 41 S HA -0.270 4.200 4.470 0.000 0.000 0.230 41 S C 1.811 176.468 174.600 0.095 0.000 1.035 41 S CA 1.698 59.908 58.200 0.017 0.000 1.014 41 S CB -0.249 63.004 63.200 0.089 0.000 0.836 41 S HN 0.516 nan 8.310 nan 0.000 0.466 42 H N 0.280 119.360 119.070 0.017 0.000 2.353 42 H HA 0.021 4.577 4.556 0.000 0.000 0.300 42 H C 1.917 177.254 175.328 0.014 0.000 1.090 42 H CA 1.978 58.037 56.048 0.018 0.000 1.327 42 H CB -0.425 29.341 29.762 0.007 0.000 1.383 42 H HN 0.255 nan 8.280 nan 0.000 0.508 43 V N 0.465 120.401 119.914 0.037 0.000 2.407 43 V HA -0.232 3.888 4.120 0.000 0.000 0.248 43 V C 2.595 178.660 176.094 -0.049 0.000 1.055 43 V CA 1.701 63.993 62.300 -0.013 0.000 1.049 43 V CB -0.536 31.303 31.823 0.026 0.000 0.662 43 V HN 0.418 nan 8.190 nan 0.000 0.455 44 L N -0.011 121.194 121.223 -0.030 0.000 2.027 44 L HA -0.179 4.161 4.340 0.000 0.000 0.206 44 L C 2.460 179.319 176.870 -0.017 0.000 1.074 44 L CA 1.909 56.742 54.840 -0.013 0.000 0.745 44 L CB -0.662 41.401 42.059 0.007 0.000 0.898 44 L HN 0.393 nan 8.230 nan 0.000 0.433 45 N N 0.305 118.983 118.700 -0.036 0.000 2.120 45 N HA -0.255 4.486 4.740 0.000 0.000 0.188 45 N C 1.890 177.331 175.510 -0.116 0.000 1.024 45 N CA 1.517 54.525 53.050 -0.070 0.000 0.852 45 N CB -0.125 38.302 38.487 -0.099 0.000 1.003 45 N HN 0.213 nan 8.380 nan 0.000 0.424 46 M N -0.245 119.245 119.600 -0.183 0.000 2.080 46 M HA -0.123 4.357 4.480 0.000 0.000 0.260 46 M C 1.516 177.772 176.300 -0.073 0.000 1.068 46 M CA 1.493 56.698 55.300 -0.157 0.000 1.109 46 M CB -0.106 32.392 32.600 -0.169 0.000 1.342 46 M HN 0.169 nan 8.290 nan 0.000 0.405 47 L N -0.354 120.839 121.223 -0.051 0.000 2.465 47 L HA -0.093 4.247 4.340 0.000 0.000 0.224 47 L C 2.593 179.451 176.870 -0.020 0.000 1.145 47 L CA 0.810 55.634 54.840 -0.026 0.000 0.834 47 L CB -0.543 41.506 42.059 -0.016 0.000 0.944 47 L HN 0.455 nan 8.230 nan 0.000 0.451 48 S N 0.343 116.028 115.700 -0.025 0.000 2.423 48 S HA -0.102 4.369 4.470 0.000 0.000 0.231 48 S C 1.887 176.477 174.600 -0.018 0.000 1.014 48 S CA 0.886 59.076 58.200 -0.017 0.000 0.965 48 S CB -0.156 63.031 63.200 -0.021 0.000 0.785 48 S HN 0.394 nan 8.310 nan 0.000 0.495 49 I N 0.747 121.303 120.570 -0.024 0.000 2.439 49 I HA 0.033 4.203 4.170 0.000 0.000 0.251 49 I C 0.204 176.315 176.117 -0.009 0.000 1.139 49 I CA 0.480 61.770 61.300 -0.017 0.000 1.438 49 I CB -0.036 37.952 38.000 -0.021 0.000 1.085 49 I HN 0.420 nan 8.210 nan 0.000 0.427 50 E N -0.799 119.396 120.200 -0.009 0.000 2.389 50 E HA 0.567 4.918 4.350 0.000 0.000 0.281 50 E C -0.848 175.750 176.600 -0.004 0.000 1.111 50 E CA -0.596 55.802 56.400 -0.004 0.000 0.869 50 E CB 0.180 29.880 29.700 -0.001 0.000 1.259 50 E HN -0.004 nan 8.360 nan 0.000 0.434 51 A N 0.943 123.763 122.820 -0.001 0.000 2.364 51 A HA 0.713 5.033 4.320 0.000 0.000 0.258 51 A C -0.345 177.239 177.584 -0.001 0.000 1.131 51 A CA 0.080 52.117 52.037 -0.000 0.000 0.800 51 A CB 0.101 19.102 19.000 0.001 0.000 1.086 51 A HN 0.561 nan 8.150 nan 0.000 0.508 52 L N -1.904 119.319 121.223 0.000 0.000 2.731 52 L HA 0.246 4.586 4.340 0.000 0.000 0.256 52 L C -0.123 176.748 176.870 0.002 0.000 0.947 52 L CA -0.730 54.111 54.840 0.001 0.000 0.914 52 L CB 2.192 44.251 42.059 -0.000 0.000 1.470 52 L HN 0.808 nan 8.230 nan 0.000 0.421 53 T N 0.076 114.631 114.554 0.002 0.000 2.726 53 T HA 0.157 4.507 4.350 0.000 0.000 0.294 53 T C 1.155 175.856 174.700 0.003 0.000 1.013 53 T CA -0.492 61.609 62.100 0.002 0.000 0.996 53 T CB 1.262 70.132 68.868 0.002 0.000 1.016 53 T HN 0.378 nan 8.240 nan 0.000 0.529 54 V N 0.625 120.541 119.914 0.003 0.000 2.951 54 V HA 0.100 4.220 4.120 0.000 0.000 0.255 54 V C 2.487 178.584 176.094 0.004 0.000 1.088 54 V CA 1.542 63.844 62.300 0.003 0.000 1.109 54 V CB -0.942 30.883 31.823 0.003 0.000 0.724 54 V HN 1.060 nan 8.190 nan 0.000 0.471 55 G N -0.816 107.986 108.800 0.003 0.000 2.453 55 G HA2 -0.148 3.813 3.960 0.000 0.000 0.215 55 G HA3 -0.148 3.813 3.960 0.000 0.000 0.215 55 G C 1.471 176.373 174.900 0.004 0.000 1.147 55 G CA 0.282 45.384 45.100 0.003 0.000 0.802 55 G HN 0.489 nan 8.290 nan 0.000 0.535 56 Q N -0.235 119.568 119.800 0.004 0.000 2.119 56 Q HA 0.068 4.408 4.340 0.000 0.000 0.201 56 Q C 2.499 178.502 176.000 0.006 0.000 0.972 56 Q CA 0.788 56.593 55.803 0.004 0.000 0.847 56 Q CB -0.148 28.592 28.738 0.003 0.000 0.903 56 Q HN 0.509 nan 8.270 nan 0.000 0.433 57 I N 0.240 120.814 120.570 0.007 0.000 2.361 57 I HA -0.251 3.919 4.170 0.000 0.000 0.251 57 I C 2.008 178.133 176.117 0.015 0.000 1.133 57 I CA 1.009 62.315 61.300 0.010 0.000 1.413 57 I CB -0.311 37.694 38.000 0.009 0.000 1.073 57 I HN 0.182 nan 8.210 nan 0.000 0.424 58 T N -0.230 114.330 114.554 0.011 0.000 2.833 58 T HA -0.203 4.147 4.350 0.000 0.000 0.269 58 T C 1.796 176.502 174.700 0.011 0.000 1.054 58 T CA 1.455 63.561 62.100 0.011 0.000 1.135 58 T CB -0.138 68.734 68.868 0.007 0.000 0.869 58 T HN 0.274 nan 8.240 nan 0.000 0.466 59 E N 1.001 121.207 120.200 0.009 0.000 2.230 59 E HA 0.084 4.434 4.350 0.000 0.000 0.192 59 E C 1.602 178.210 176.600 0.012 0.000 0.987 59 E CA 0.840 57.245 56.400 0.008 0.000 0.841 59 E CB 0.102 29.805 29.700 0.005 0.000 0.783 59 E HN 0.220 nan 8.360 nan 0.000 0.481 60 K N -0.337 120.073 120.400 0.017 0.000 2.500 60 K HA 0.098 4.418 4.320 0.000 0.000 0.206 60 K C 0.736 177.362 176.600 0.042 0.000 1.034 60 K CA 0.039 56.340 56.287 0.024 0.000 1.179 60 K CB 0.461 32.972 32.500 0.018 0.000 0.884 60 K HN -0.039 nan 8.250 nan 0.000 0.493 61 Q N -1.466 118.358 119.800 0.039 0.000 2.171 61 Q HA 0.132 4.473 4.340 0.000 0.000 0.250 61 Q C 1.031 177.048 176.000 0.028 0.000 0.791 61 Q CA 0.907 56.741 55.803 0.053 0.000 0.950 61 Q CB 1.028 29.799 28.738 0.054 0.000 1.151 61 Q HN 0.308 nan 8.270 nan 0.000 0.480 62 G N 0.406 109.217 108.800 0.018 0.000 3.246 62 G HA2 -0.404 3.556 3.960 0.000 0.000 0.227 62 G HA3 -0.404 3.556 3.960 0.000 0.000 0.227 62 G C 0.543 175.444 174.900 0.001 0.000 1.291 62 G CA 1.124 46.228 45.100 0.007 0.000 0.900 62 G HN 0.783 nan 8.290 nan 0.000 0.538 63 V N -0.481 119.431 119.914 -0.002 0.000 3.747 63 V HA 0.249 4.369 4.120 0.000 0.000 0.299 63 V C 1.187 177.279 176.094 -0.003 0.000 1.103 63 V CA 0.143 62.439 62.300 -0.006 0.000 1.154 63 V CB -0.107 31.709 31.823 -0.012 0.000 1.127 63 V HN 0.764 nan 8.190 nan 0.000 0.482 64 N N 0.666 119.363 118.700 -0.005 0.000 2.138 64 N HA -0.133 4.607 4.740 0.000 0.000 0.271 64 N C 1.264 176.774 175.510 0.000 0.000 1.272 64 N CA 0.286 53.334 53.050 -0.003 0.000 0.819 64 N CB 0.249 38.734 38.487 -0.004 0.000 1.052 64 N HN 0.852 nan 8.380 nan 0.000 0.479 65 K N 3.861 124.261 120.400 0.001 0.000 2.063 65 K HA -0.214 4.106 4.320 0.000 0.000 0.208 65 K C 1.553 178.154 176.600 0.002 0.000 1.048 65 K CA 1.676 57.964 56.287 0.002 0.000 0.928 65 K CB -0.388 32.113 32.500 0.002 0.000 0.713 65 K HN 0.697 nan 8.250 nan 0.000 0.442 66 A N 1.079 123.900 122.820 0.001 0.000 1.908 66 A HA -0.108 4.212 4.320 0.000 0.000 0.218 66 A C 2.392 179.976 177.584 0.000 0.000 1.181 66 A CA 2.133 54.170 52.037 0.000 0.000 0.627 66 A CB -0.703 18.296 19.000 -0.001 0.000 0.818 66 A HN 0.502 nan 8.150 nan 0.000 0.445 67 A N -0.579 122.241 122.820 -0.000 0.000 1.877 67 A HA 0.006 4.326 4.320 0.000 0.000 0.216 67 A C 2.209 179.795 177.584 0.003 0.000 1.186 67 A CA 1.831 53.867 52.037 -0.000 0.000 0.620 67 A CB -0.916 18.082 19.000 -0.003 0.000 0.822 67 A HN 0.446 nan 8.150 nan 0.000 0.443 68 V N 0.562 120.480 119.914 0.006 0.000 2.427 68 V HA -0.196 3.924 4.120 0.000 0.000 0.248 68 V C 2.706 178.805 176.094 0.008 0.000 1.051 68 V CA 2.165 64.472 62.300 0.011 0.000 1.048 68 V CB -0.898 30.934 31.823 0.015 0.000 0.666 68 V HN 0.600 nan 8.190 nan 0.000 0.456 69 S N 0.104 115.807 115.700 0.005 0.000 2.383 69 S HA -0.189 4.282 4.470 0.000 0.000 0.227 69 S C 2.072 176.673 174.600 0.002 0.000 1.026 69 S CA 1.136 59.338 58.200 0.003 0.000 0.981 69 S CB -0.396 62.806 63.200 0.002 0.000 0.818 69 S HN 0.493 nan 8.310 nan 0.000 0.472 70 R N 1.735 122.236 120.500 0.001 0.000 2.081 70 R HA 0.035 4.376 4.340 0.000 0.000 0.235 70 R C 2.320 178.620 176.300 -0.001 0.000 1.131 70 R CA 1.126 57.226 56.100 -0.000 0.000 0.960 70 R CB -0.288 30.011 30.300 -0.001 0.000 0.856 70 R HN 0.359 nan 8.270 nan 0.000 0.436 71 R N -0.143 120.357 120.500 0.001 0.000 2.096 71 R HA -0.079 4.261 4.340 0.000 0.000 0.235 71 R C 2.316 178.615 176.300 -0.001 0.000 1.127 71 R CA 1.450 57.550 56.100 0.001 0.000 0.968 71 R CB -0.226 30.078 30.300 0.007 0.000 0.861 71 R HN 0.094 nan 8.270 nan 0.000 0.440 72 V N 1.256 121.171 119.914 0.001 0.000 2.307 72 V HA -0.238 3.883 4.120 0.000 0.000 0.245 72 V C 2.132 178.225 176.094 -0.003 0.000 1.045 72 V CA 1.665 63.965 62.300 -0.001 0.000 1.024 72 V CB -0.352 31.472 31.823 0.002 0.000 0.651 72 V HN 0.293 nan 8.190 nan 0.000 0.449 73 K N -0.084 120.315 120.400 -0.002 0.000 2.103 73 K HA -0.199 4.122 4.320 0.000 0.000 0.207 73 K C 2.226 178.824 176.600 -0.004 0.000 1.048 73 K CA 1.387 57.673 56.287 -0.002 0.000 0.930 73 K CB -0.184 32.315 32.500 -0.001 0.000 0.716 73 K HN 0.417 nan 8.250 nan 0.000 0.444 74 K N 0.583 120.980 120.400 -0.005 0.000 2.097 74 K HA -0.063 4.257 4.320 0.000 0.000 0.205 74 K C 1.924 178.518 176.600 -0.011 0.000 1.050 74 K CA 0.900 57.182 56.287 -0.007 0.000 0.938 74 K CB 0.005 32.500 32.500 -0.008 0.000 0.718 74 K HN 0.110 nan 8.250 nan 0.000 0.442 75 L N 0.721 121.937 121.223 -0.013 0.000 2.395 75 L HA -0.062 4.278 4.340 0.000 0.000 0.218 75 L C 1.989 178.854 176.870 -0.009 0.000 1.130 75 L CA 0.380 55.209 54.840 -0.018 0.000 0.826 75 L CB -0.077 41.968 42.059 -0.024 0.000 0.941 75 L HN 0.142 nan 8.230 nan 0.000 0.451 76 L N -0.397 120.823 121.223 -0.005 0.000 2.162 76 L HA -0.107 4.233 4.340 0.000 0.000 0.205 76 L C 2.381 179.251 176.870 -0.000 0.000 1.086 76 L CA 0.794 55.633 54.840 -0.001 0.000 0.778 76 L CB -0.417 41.641 42.059 -0.001 0.000 0.928 76 L HN 0.376 nan 8.230 nan 0.000 0.446 77 N N 0.714 119.413 118.700 -0.002 0.000 2.381 77 N HA -0.128 4.613 4.740 0.000 0.000 0.182 77 N C 1.418 176.927 175.510 -0.001 0.000 1.025 77 N CA 1.171 54.219 53.050 -0.002 0.000 0.888 77 N CB 0.340 38.825 38.487 -0.003 0.000 0.965 77 N HN 0.290 nan 8.380 nan 0.000 0.438 78 A N 0.369 123.188 122.820 -0.001 0.000 2.308 78 A HA 0.140 4.460 4.320 0.000 0.000 0.217 78 A C 0.431 178.021 177.584 0.009 0.000 1.216 78 A CA -0.004 52.034 52.037 0.002 0.000 0.864 78 A CB 0.015 19.014 19.000 -0.001 0.000 0.902 78 A HN 0.429 nan 8.150 nan 0.000 0.499 79 E N -1.395 118.810 120.200 0.008 0.000 2.637 79 E HA -0.215 4.135 4.350 0.000 0.000 0.265 79 E C 0.308 176.922 176.600 0.022 0.000 1.073 79 E CA 0.674 57.082 56.400 0.013 0.000 0.778 79 E CB -2.014 27.695 29.700 0.014 0.000 1.362 79 E HN 0.668 nan 8.360 nan 0.000 0.413 80 L N -0.390 120.842 121.223 0.016 0.000 2.554 80 L HA 0.191 4.531 4.340 0.000 0.000 0.225 80 L C 0.663 177.539 176.870 0.010 0.000 1.104 80 L CA 0.245 55.096 54.840 0.019 0.000 0.866 80 L CB 0.796 42.847 42.059 -0.013 0.000 1.047 80 L HN -0.036 nan 8.230 nan 0.000 0.468 81 V N -0.135 119.783 119.914 0.006 0.000 3.049 81 V HA 0.402 4.522 4.120 0.000 0.000 0.309 81 V C -1.001 175.097 176.094 0.006 0.000 1.148 81 V CA -0.688 61.614 62.300 0.005 0.000 0.990 81 V CB 2.756 34.578 31.823 -0.003 0.000 1.039 81 V HN 0.249 nan 8.190 nan 0.000 0.430 82 K N 3.277 123.681 120.400 0.007 0.000 2.439 82 K HA 0.797 5.118 4.320 0.000 0.000 0.260 82 K C -1.778 174.825 176.600 0.005 0.000 1.032 82 K CA -0.973 55.318 56.287 0.006 0.000 0.882 82 K CB 2.019 34.524 32.500 0.009 0.000 1.420 82 K HN 0.423 nan 8.250 nan 0.000 0.455 83 L N 1.614 122.840 121.223 0.004 0.000 2.343 83 L HA 0.324 4.664 4.340 0.000 0.000 0.275 83 L C 0.599 177.472 176.870 0.004 0.000 1.056 83 L CA -0.567 54.275 54.840 0.004 0.000 0.804 83 L CB 1.350 43.411 42.059 0.003 0.000 1.203 83 L HN 0.925 nan 8.230 nan 0.000 0.440 96 I N 2.975 123.546 120.570 0.002 0.000 2.822 96 I HA 0.453 4.624 4.170 0.000 0.000 0.312 96 I C -0.325 175.793 176.117 0.002 0.000 1.011 96 I CA -1.296 60.005 61.300 0.002 0.000 1.105 96 I CB 1.203 39.205 38.000 0.003 0.000 1.291 96 I HN 0.390 nan 8.210 nan 0.000 0.474 97 I N 4.175 124.746 120.570 0.002 0.000 2.382 97 I HA 0.331 4.501 4.170 0.000 0.000 0.286 97 I C -0.285 175.833 176.117 0.001 0.000 1.002 97 I CA -0.511 60.790 61.300 0.002 0.000 1.135 97 I CB 1.014 39.014 38.000 0.001 0.000 1.288 97 I HN 0.570 nan 8.210 nan 0.000 0.448 98 K N 6.191 126.592 120.400 0.003 0.000 2.400 98 K HA 0.692 5.012 4.320 0.000 0.000 0.246 98 K C -1.015 175.588 176.600 0.006 0.000 0.995 98 K CA -0.940 55.349 56.287 0.004 0.000 0.840 98 K CB 2.184 34.686 32.500 0.005 0.000 1.293 98 K HN 0.294 nan 8.250 nan 0.000 0.445 99 L N 2.172 123.400 121.223 0.008 0.000 2.456 99 L HA 0.060 4.401 4.340 0.000 0.000 0.272 99 L C 0.871 177.752 176.870 0.019 0.000 1.189 99 L CA -0.208 54.641 54.840 0.014 0.000 0.846 99 L CB 0.883 42.953 42.059 0.019 0.000 1.111 99 L HN 0.899 nan 8.230 nan 0.000 0.475 100 S N 1.121 116.835 115.700 0.024 0.000 2.681 100 S HA 0.137 4.607 4.470 0.000 0.000 0.270 100 S C 0.876 175.499 174.600 0.037 0.000 1.209 100 S CA -0.761 57.456 58.200 0.027 0.000 0.988 100 S CB 0.959 64.177 63.200 0.029 0.000 1.006 100 S HN 0.623 nan 8.310 nan 0.000 0.558 101 N N 0.608 119.330 118.700 0.037 0.000 2.364 101 N HA -0.088 4.652 4.740 0.000 0.000 0.183 101 N C 1.436 176.986 175.510 0.067 0.000 1.022 101 N CA 0.924 54.000 53.050 0.043 0.000 0.883 101 N CB -0.325 38.183 38.487 0.035 0.000 0.965 101 N HN 0.704 nan 8.380 nan 0.000 0.438 102 K N -0.088 120.360 120.400 0.080 0.000 2.186 102 K HA 0.006 4.327 4.320 0.000 0.000 0.202 102 K C 1.797 178.495 176.600 0.164 0.000 1.052 102 K CA 0.864 57.229 56.287 0.131 0.000 0.965 102 K CB -0.111 32.460 32.500 0.119 0.000 0.746 102 K HN 0.098 nan 8.250 nan 0.000 0.457 103 G N 1.126 109.987 108.800 0.101 0.000 2.421 103 G HA2 -0.193 3.768 3.960 0.000 0.000 0.217 103 G HA3 -0.193 3.768 3.960 0.000 0.000 0.217 103 G C 1.373 176.333 174.900 0.100 0.000 1.143 103 G CA 0.388 45.537 45.100 0.082 0.000 0.784 103 G HN 0.230 nan 8.290 nan 0.000 0.541 104 K N 0.275 120.720 120.400 0.075 0.000 2.057 104 K HA -0.006 4.314 4.320 0.000 0.000 0.206 104 K C 2.518 179.148 176.600 0.051 0.000 1.050 104 K CA 1.047 57.364 56.287 0.052 0.000 0.935 104 K CB -0.066 32.456 32.500 0.037 0.000 0.715 104 K HN 0.177 nan 8.250 nan 0.000 0.439 105 K N -0.364 120.088 120.400 0.088 0.000 2.097 105 K HA -0.182 4.138 4.320 0.000 0.000 0.205 105 K C 2.025 178.664 176.600 0.064 0.000 1.050 105 K CA 1.312 57.655 56.287 0.093 0.000 0.938 105 K CB -0.210 32.380 32.500 0.149 0.000 0.718 105 K HN 0.159 nan 8.250 nan 0.000 0.442 106 Y N 1.600 121.851 120.300 -0.081 0.000 2.145 106 Y HA -0.220 4.330 4.550 0.001 0.000 0.286 106 Y C 1.803 177.576 175.900 -0.211 0.000 1.145 106 Y CA 1.313 59.204 58.100 -0.348 0.000 1.148 106 Y CB -0.051 38.027 38.460 -0.637 0.000 0.981 106 Y HN -0.077 nan 8.280 nan 0.000 0.507 107 I N 0.717 121.181 120.570 -0.177 0.000 2.493 107 I HA -0.241 3.929 4.170 0.000 0.000 0.254 107 I C 2.055 178.062 176.117 -0.184 0.000 1.160 107 I CA 1.386 62.568 61.300 -0.197 0.000 1.445 107 I CB -1.007 36.970 38.000 -0.037 0.000 1.086 107 I HN 0.345 nan 8.210 nan 0.000 0.433 108 K N 0.622 120.945 120.400 -0.129 0.000 2.062 108 K HA -0.132 4.188 4.320 0.000 0.000 0.205 108 K C 1.908 178.435 176.600 -0.122 0.000 1.051 108 K CA 1.077 57.310 56.287 -0.091 0.000 0.941 108 K CB -0.042 32.431 32.500 -0.044 0.000 0.719 108 K HN 0.370 nan 8.250 nan 0.000 0.440 109 E N 0.528 120.629 120.200 -0.165 0.000 2.110 109 E HA -0.180 4.170 4.350 0.000 0.000 0.193 109 E C 2.151 178.618 176.600 -0.221 0.000 0.988 109 E CA 0.757 57.060 56.400 -0.162 0.000 0.804 109 E CB 0.003 29.617 29.700 -0.143 0.000 0.745 109 E HN 0.192 nan 8.360 nan 0.000 0.458 110 R N 1.441 121.722 120.500 -0.364 0.000 2.066 110 R HA -0.116 4.224 4.340 0.000 0.000 0.232 110 R C 2.040 178.241 176.300 -0.165 0.000 1.131 110 R CA 1.366 57.272 56.100 -0.324 0.000 0.955 110 R CB 0.099 30.133 30.300 -0.444 0.000 0.851 110 R HN -0.010 nan 8.270 nan 0.000 0.432 111 K N -0.089 120.228 120.400 -0.138 0.000 2.097 111 K HA -0.084 4.236 4.320 0.000 0.000 0.206 111 K C 2.091 178.662 176.600 -0.048 0.000 1.049 111 K CA 1.204 57.446 56.287 -0.075 0.000 0.933 111 K CB -0.132 32.330 32.500 -0.062 0.000 0.717 111 K HN 0.199 nan 8.250 nan 0.000 0.442 112 A N 1.779 124.562 122.820 -0.061 0.000 1.859 112 A HA -0.219 4.101 4.320 0.000 0.000 0.217 112 A C 2.150 179.731 177.584 -0.006 0.000 1.198 112 A CA 1.616 53.627 52.037 -0.042 0.000 0.629 112 A CB -0.738 18.226 19.000 -0.059 0.000 0.830 112 A HN 0.180 nan 8.150 nan 0.000 0.446 113 I N -0.709 119.855 120.570 -0.010 0.000 2.113 113 I HA -0.298 3.873 4.170 0.000 0.000 0.238 113 I C 2.728 178.879 176.117 0.057 0.000 1.070 113 I CA 1.506 62.830 61.300 0.039 0.000 1.332 113 I CB -0.396 37.604 38.000 0.000 0.000 1.044 113 I HN 0.282 nan 8.210 nan 0.000 0.402 114 M N 0.067 119.673 119.600 0.010 0.000 2.108 114 M HA -0.187 4.294 4.480 0.000 0.000 0.261 114 M C 2.502 178.820 176.300 0.030 0.000 1.066 114 M CA 1.735 57.041 55.300 0.008 0.000 1.107 114 M CB -1.460 31.133 32.600 -0.013 0.000 1.356 114 M HN 0.168 nan 8.290 nan 0.000 0.406 115 S N -1.113 114.610 115.700 0.039 0.000 2.406 115 S HA -0.133 4.337 4.470 0.000 0.000 0.228 115 S C 1.796 176.459 174.600 0.105 0.000 1.020 115 S CA 0.746 58.977 58.200 0.052 0.000 0.965 115 S CB -0.534 62.686 63.200 0.034 0.000 0.798 115 S HN 0.565 nan 8.310 nan 0.000 0.488 116 H N 1.422 120.488 119.070 -0.006 0.000 2.267 116 H HA -0.135 4.421 4.556 0.000 0.000 0.297 116 H C 2.243 177.575 175.328 0.007 0.000 1.080 116 H CA 1.932 57.980 56.048 -0.001 0.000 1.278 116 H CB -0.128 29.631 29.762 -0.005 0.000 1.365 116 H HN 0.480 nan 8.280 nan 0.000 0.489 117 I N -0.271 120.270 120.570 -0.048 0.000 2.353 117 I HA -0.003 4.167 4.170 0.000 0.000 0.248 117 I C 2.673 178.765 176.117 -0.041 0.000 1.119 117 I CA 1.420 62.642 61.300 -0.130 0.000 1.417 117 I CB -0.578 37.367 38.000 -0.092 0.000 1.078 117 I HN 0.198 nan 8.210 nan 0.000 0.421 118 A N 1.649 124.471 122.820 0.004 0.000 1.883 118 A HA -0.226 4.094 4.320 0.000 0.000 0.217 118 A C 2.558 180.168 177.584 0.043 0.000 1.186 118 A CA 2.571 54.624 52.037 0.027 0.000 0.624 118 A CB -1.307 17.711 19.000 0.031 0.000 0.822 118 A HN 0.679 nan 8.150 nan 0.000 0.444 119 S N -0.563 115.164 115.700 0.046 0.000 2.481 119 S HA -0.105 4.365 4.470 0.000 0.000 0.231 119 S C 1.289 175.920 174.600 0.051 0.000 0.996 119 S CA 1.365 59.600 58.200 0.059 0.000 0.942 119 S CB -0.388 62.852 63.200 0.067 0.000 0.768 119 S HN 0.467 nan 8.310 nan 0.000 0.520 120 D N 1.789 122.198 120.400 0.015 0.000 2.091 120 D HA 0.082 4.722 4.640 0.000 0.000 0.199 120 D C 1.899 178.214 176.300 0.025 0.000 0.980 120 D CA 1.295 55.291 54.000 -0.007 0.000 0.831 120 D CB -0.310 40.440 40.800 -0.084 0.000 0.987 120 D HN 0.373 nan 8.370 nan 0.000 0.460 121 M N -0.226 119.396 119.600 0.037 0.000 2.539 121 M HA -0.059 4.422 4.480 0.000 0.000 0.261 121 M C 1.006 177.405 176.300 0.165 0.000 1.069 121 M CA 1.156 56.505 55.300 0.082 0.000 1.081 121 M CB -0.046 32.602 32.600 0.079 0.000 1.412 121 M HN 0.104 nan 8.290 nan 0.000 0.482 122 T N -4.537 110.123 114.554 0.176 0.000 3.145 122 T HA 0.148 4.499 4.350 0.000 0.000 0.281 122 T C 1.366 176.212 174.700 0.244 0.000 1.003 122 T CA 0.230 62.524 62.100 0.324 0.000 0.901 122 T CB -0.171 68.837 68.868 0.233 0.000 1.112 122 T HN 0.313 nan 8.240 nan 0.000 0.535 123 S N 2.826 118.601 115.700 0.124 0.000 2.419 123 S HA -0.185 4.286 4.470 0.000 0.000 0.235 123 S C 1.539 176.166 174.600 0.045 0.000 1.019 123 S CA 1.317 59.562 58.200 0.076 0.000 0.982 123 S CB -0.588 62.637 63.200 0.042 0.000 0.789 123 S HN 0.793 nan 8.310 nan 0.000 0.490 124 D N -0.440 119.954 120.400 -0.009 0.000 2.342 124 D HA 0.114 4.754 4.640 0.000 0.000 0.221 124 D C -0.345 175.855 176.300 -0.167 0.000 1.101 124 D CA -0.416 53.521 54.000 -0.104 0.000 0.837 124 D CB -0.349 40.343 40.800 -0.180 0.000 0.938 124 D HN 0.406 nan 8.370 nan 0.000 0.508 125 F N 1.484 121.443 119.950 0.015 0.000 2.408 125 F HA 0.174 4.698 4.527 -0.005 0.000 0.344 125 F C 0.848 176.656 175.800 0.012 0.000 1.112 125 F CA -1.028 56.981 58.000 0.015 0.000 1.096 125 F CB 1.395 40.407 39.000 0.020 0.000 1.129 125 F HN -0.241 nan 8.300 nan 0.000 0.486 126 D N 2.026 122.578 120.400 0.255 0.000 2.308 126 D HA 0.026 4.666 4.640 0.000 0.000 0.251 126 D C 1.201 177.580 176.300 0.131 0.000 1.127 126 D CA 0.177 54.263 54.000 0.143 0.000 0.876 126 D CB 1.591 42.449 40.800 0.096 0.000 1.176 126 D HN 0.644 nan 8.370 nan 0.000 0.446 127 S N 4.477 120.228 115.700 0.086 0.000 2.393 127 S HA -0.304 4.166 4.470 0.000 0.000 0.234 127 S C 1.511 176.132 174.600 0.035 0.000 1.064 127 S CA 1.224 59.456 58.200 0.052 0.000 1.088 127 S CB -0.302 62.921 63.200 0.038 0.000 0.939 127 S HN 0.619 nan 8.310 nan 0.000 0.448 128 K N 1.035 121.458 120.400 0.039 0.000 2.442 128 K HA -0.007 4.313 4.320 0.000 0.000 0.198 128 K C 2.169 178.784 176.600 0.024 0.000 1.042 128 K CA 1.237 57.540 56.287 0.025 0.000 0.958 128 K CB -0.122 32.393 32.500 0.025 0.000 0.766 128 K HN 0.678 nan 8.250 nan 0.000 0.474 129 E N 0.427 120.655 120.200 0.046 0.000 2.086 129 E HA -0.068 4.282 4.350 0.000 0.000 0.190 129 E C 1.837 178.406 176.600 -0.052 0.000 0.975 129 E CA 0.494 56.917 56.400 0.038 0.000 0.813 129 E CB 0.133 29.927 29.700 0.156 0.000 0.768 129 E HN 0.108 nan 8.360 nan 0.000 0.457 130 I N 1.782 122.305 120.570 -0.079 0.000 2.315 130 I HA -0.191 3.979 4.170 0.000 0.000 0.248 130 I C 2.073 178.146 176.117 -0.074 0.000 1.117 130 I CA 1.375 62.595 61.300 -0.133 0.000 1.404 130 I CB -1.010 36.923 38.000 -0.113 0.000 1.071 130 I HN 0.132 nan 8.210 nan 0.000 0.419 131 E N 0.770 120.948 120.200 -0.037 0.000 2.051 131 E HA -0.271 4.079 4.350 0.000 0.000 0.192 131 E C 2.196 178.779 176.600 -0.029 0.000 0.991 131 E CA 1.462 57.847 56.400 -0.025 0.000 0.799 131 E CB -0.113 29.580 29.700 -0.012 0.000 0.748 131 E HN 0.364 nan 8.360 nan 0.000 0.449 132 K N 0.630 121.013 120.400 -0.027 0.000 2.148 132 K HA -0.114 4.206 4.320 0.000 0.000 0.204 132 K C 1.952 178.531 176.600 -0.036 0.000 1.050 132 K CA 0.806 57.077 56.287 -0.026 0.000 0.942 132 K CB 0.154 32.644 32.500 -0.017 0.000 0.724 132 K HN -0.044 nan 8.250 nan 0.000 0.446 133 V N 1.068 120.950 119.914 -0.054 0.000 2.379 133 V HA -0.167 3.954 4.120 0.000 0.000 0.245 133 V C 2.447 178.509 176.094 -0.054 0.000 1.044 133 V CA 1.922 64.183 62.300 -0.066 0.000 1.036 133 V CB -0.468 31.289 31.823 -0.110 0.000 0.664 133 V HN 0.395 nan 8.190 nan 0.000 0.453 134 R N -0.181 120.290 120.500 -0.050 0.000 2.115 134 R HA -0.181 4.159 4.340 0.000 0.000 0.230 134 R C 2.251 178.538 176.300 -0.022 0.000 1.111 134 R CA 1.535 57.616 56.100 -0.032 0.000 0.976 134 R CB -0.150 30.134 30.300 -0.027 0.000 0.870 134 R HN 0.582 nan 8.270 nan 0.000 0.445 135 Q N -0.361 119.424 119.800 -0.025 0.000 2.046 135 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 135 Q C 2.136 178.124 176.000 -0.021 0.000 0.975 135 Q CA 1.831 57.620 55.803 -0.024 0.000 0.836 135 Q CB 0.055 28.777 28.738 -0.027 0.000 0.896 135 Q HN 0.179 nan 8.270 nan 0.000 0.428 136 V N 1.039 120.939 119.914 -0.023 0.000 2.407 136 V HA -0.253 3.867 4.120 0.000 0.000 0.248 136 V C 2.111 178.200 176.094 -0.008 0.000 1.055 136 V CA 1.517 63.806 62.300 -0.020 0.000 1.049 136 V CB -0.440 31.367 31.823 -0.027 0.000 0.662 136 V HN 0.358 nan 8.190 nan 0.000 0.455 137 L N -0.582 120.636 121.223 -0.009 0.000 2.156 137 L HA -0.136 4.205 4.340 0.000 0.000 0.208 137 L C 2.547 179.433 176.870 0.027 0.000 1.095 137 L CA 1.353 56.197 54.840 0.006 0.000 0.770 137 L CB -0.537 41.520 42.059 -0.002 0.000 0.914 137 L HN 0.385 nan 8.230 nan 0.000 0.439 138 E N 0.382 120.595 120.200 0.021 0.000 2.077 138 E HA -0.225 4.125 4.350 0.000 0.000 0.193 138 E C 2.272 178.912 176.600 0.066 0.000 0.989 138 E CA 1.204 57.627 56.400 0.039 0.000 0.800 138 E CB -0.073 29.636 29.700 0.014 0.000 0.746 138 E HN 0.487 nan 8.360 nan 0.000 0.452 139 I N 0.812 121.404 120.570 0.036 0.000 2.179 139 I HA -0.282 3.888 4.170 0.000 0.000 0.242 139 I C 2.312 178.502 176.117 0.121 0.000 1.088 139 I CA 1.125 62.456 61.300 0.052 0.000 1.357 139 I CB -0.207 37.797 38.000 0.006 0.000 1.051 139 I HN 0.099 nan 8.210 nan 0.000 0.409 140 I N 0.543 121.161 120.570 0.080 0.000 2.315 140 I HA -0.292 3.879 4.170 0.000 0.000 0.248 140 I C 2.198 178.375 176.117 0.100 0.000 1.117 140 I CA 1.369 62.720 61.300 0.085 0.000 1.404 140 I CB -0.387 37.645 38.000 0.053 0.000 1.071 140 I HN 0.236 nan 8.210 nan 0.000 0.419 141 D N 0.134 120.593 120.400 0.098 0.000 2.144 141 D HA -0.267 4.373 4.640 0.000 0.000 0.199 141 D C 2.088 178.454 176.300 0.110 0.000 0.984 141 D CA 1.280 55.335 54.000 0.091 0.000 0.834 141 D CB -0.118 40.730 40.800 0.081 0.000 0.955 141 D HN 0.377 nan 8.370 nan 0.000 0.465 142 Y N 1.362 121.671 120.300 0.015 0.000 2.097 142 Y HA -0.168 4.383 4.550 0.002 0.000 0.282 142 Y C 2.297 178.200 175.900 0.006 0.000 1.152 142 Y CA 2.025 60.129 58.100 0.006 0.000 1.136 142 Y CB -0.148 38.309 38.460 -0.005 0.000 0.975 142 Y HN -0.114 nan 8.280 nan 0.000 0.498 143 R N 0.039 120.588 120.500 0.082 0.000 2.081 143 R HA -0.141 4.200 4.340 0.000 0.000 0.235 143 R C 2.354 178.651 176.300 -0.005 0.000 1.131 143 R CA 1.849 57.929 56.100 -0.033 0.000 0.960 143 R CB -0.627 29.709 30.300 0.061 0.000 0.856 143 R HN 0.408 nan 8.270 nan 0.000 0.436 144 I N 1.325 121.941 120.570 0.078 0.000 2.151 144 I HA -0.367 3.803 4.170 0.000 0.000 0.243 144 I C 2.535 178.686 176.117 0.056 0.000 1.080 144 I CA 1.651 63.019 61.300 0.112 0.000 1.339 144 I CB -0.304 37.742 38.000 0.076 0.000 1.039 144 I HN 0.301 nan 8.210 nan 0.000 0.409 145 Q N -0.167 119.616 119.800 -0.029 0.000 2.084 145 Q HA -0.171 4.170 4.340 0.000 0.000 0.202 145 Q C 2.422 178.353 176.000 -0.116 0.000 0.978 145 Q CA 1.821 57.582 55.803 -0.070 0.000 0.844 145 Q CB -0.036 28.640 28.738 -0.103 0.000 0.898 145 Q HN 0.419 nan 8.270 nan 0.000 0.426 146 S N -0.326 115.236 115.700 -0.230 0.000 2.368 146 S HA -0.148 4.322 4.470 0.000 0.000 0.224 146 S C 1.570 176.116 174.600 -0.090 0.000 1.029 146 S CA 0.918 58.975 58.200 -0.237 0.000 0.988 146 S CB -0.297 62.678 63.200 -0.376 0.000 0.838 146 S HN 0.350 nan 8.310 nan 0.000 0.462 147 Y N 2.426 122.670 120.300 -0.094 0.000 2.070 147 Y HA -0.182 4.368 4.550 -0.000 0.000 0.280 147 Y C 3.000 178.872 175.900 -0.047 0.000 1.148 147 Y CA 1.351 59.419 58.100 -0.054 0.000 1.125 147 Y CB -1.314 37.124 38.460 -0.037 0.000 0.975 147 Y HN 0.211 nan 8.280 nan 0.000 0.492 148 T N -1.046 113.592 114.554 0.140 0.000 2.721 148 T HA -0.280 4.070 4.350 0.000 0.000 0.268 148 T C 2.234 176.953 174.700 0.030 0.000 1.038 148 T CA 1.708 63.842 62.100 0.057 0.000 1.145 148 T CB -0.641 68.245 68.868 0.029 0.000 0.858 148 T HN 0.417 nan 8.240 nan 0.000 0.459 149 S N 0.607 116.313 115.700 0.010 0.000 2.368 149 S HA -0.058 4.412 4.470 0.000 0.000 0.225 149 S C 1.203 175.806 174.600 0.005 0.000 1.030 149 S CA 0.904 59.099 58.200 -0.009 0.000 0.999 149 S CB -0.104 63.069 63.200 -0.044 0.000 0.844 149 S HN 0.467 nan 8.310 nan 0.000 0.459 150 K N 0.352 120.765 120.400 0.021 0.000 2.545 150 K HA 0.282 4.602 4.320 0.000 0.000 0.269 150 K C 0.726 177.348 176.600 0.037 0.000 1.071 150 K CA -0.387 55.919 56.287 0.030 0.000 0.919 150 K CB -0.267 32.264 32.500 0.051 0.000 1.169 150 K HN 0.276 nan 8.250 nan 0.000 0.493 151 L N 0.000 121.247 121.223 0.040 0.000 2.949 151 L HA 0.000 4.340 4.340 0.000 0.000 0.249 151 L CA 0.000 54.857 54.840 0.028 0.000 0.813 151 L CB 0.000 42.076 42.059 0.028 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502