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 1s3j_1_A DATA FIRST_RESID 3 DATA SEQUENCE SADQLXSDIQ LSLQALFQKI QPEXLESXEK QGVTPAQLFV LASLKKHGSL DATA SEQUENCE KVSEIAERXE VKPSAVTLXA DRLEQKNLIA RTHNTKDRRV IDLSLTDEGD DATA SEQUENCE IKFEEVLAGR KAIXARYLSF LTEEEXLQAA HITAKLAQAA ETD 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 0.000 174.601 174.600 0.001 0.000 1.055 3 S CA 0.000 58.201 58.200 0.001 0.000 1.107 3 S CB 0.000 63.201 63.200 0.001 0.000 0.593 4 A N 2.910 125.730 122.820 0.001 0.000 1.958 4 A HA -0.164 4.156 4.320 0.000 0.000 0.221 4 A C 1.618 179.201 177.584 -0.001 0.000 1.178 4 A CA 2.559 54.596 52.037 0.000 0.000 0.642 4 A CB -0.671 18.329 19.000 0.000 0.000 0.816 4 A HN 0.732 nan 8.150 nan 0.000 0.453 5 D N -1.699 118.701 120.400 -0.001 0.000 2.123 5 D HA -0.060 4.581 4.640 0.000 0.000 0.200 5 D C 2.123 178.421 176.300 -0.002 0.000 0.976 5 D CA 1.429 55.428 54.000 -0.003 0.000 0.831 5 D CB -0.257 40.542 40.800 -0.003 0.000 0.974 5 D HN 0.485 nan 8.370 nan 0.000 0.469 6 Q N 0.197 119.996 119.800 -0.001 0.000 2.084 6 Q HA -0.046 4.295 4.340 0.000 0.000 0.202 6 Q C 0.756 176.755 176.000 -0.001 0.000 0.978 6 Q CA 0.591 56.394 55.803 -0.001 0.000 0.844 6 Q CB -0.355 28.383 28.738 0.000 0.000 0.898 6 Q HN 0.228 nan 8.270 nan 0.000 0.426 10 D N 2.363 122.762 120.400 -0.002 0.000 2.084 10 D HA 0.016 4.656 4.640 0.000 0.000 0.194 10 D C 1.798 178.098 176.300 -0.001 0.000 0.990 10 D CA 1.237 55.237 54.000 -0.000 0.000 0.826 10 D CB -0.270 40.531 40.800 0.001 0.000 0.971 10 D HN 0.385 nan 8.370 nan 0.000 0.453 11 I N 0.835 121.404 120.570 -0.002 0.000 2.179 11 I HA -0.252 3.918 4.170 0.000 0.000 0.242 11 I C 2.638 178.751 176.117 -0.006 0.000 1.088 11 I CA 0.911 62.209 61.300 -0.003 0.000 1.357 11 I CB -0.247 37.751 38.000 -0.003 0.000 1.051 11 I HN 0.006 nan 8.210 nan 0.000 0.409 12 Q N 1.328 121.122 119.800 -0.010 0.000 2.061 12 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 12 Q C 2.309 178.304 176.000 -0.008 0.000 0.984 12 Q CA 1.887 57.681 55.803 -0.016 0.000 0.846 12 Q CB -0.343 28.385 28.738 -0.018 0.000 0.902 12 Q HN 0.527 nan 8.270 nan 0.000 0.421 13 L N 0.302 121.523 121.223 -0.003 0.000 2.046 13 L HA -0.185 4.155 4.340 0.000 0.000 0.208 13 L C 2.592 179.465 176.870 0.005 0.000 1.077 13 L CA 1.283 56.124 54.840 0.002 0.000 0.747 13 L CB -0.338 41.722 42.059 0.002 0.000 0.896 13 L HN 0.158 nan 8.230 nan 0.000 0.432 14 S N 0.111 115.813 115.700 0.003 0.000 2.348 14 S HA -0.161 4.310 4.470 0.000 0.000 0.221 14 S C 1.930 176.535 174.600 0.007 0.000 1.033 14 S CA 1.222 59.425 58.200 0.004 0.000 1.010 14 S CB -0.387 62.815 63.200 0.002 0.000 0.891 14 S HN 0.288 nan 8.310 nan 0.000 0.442 15 L N 1.403 122.629 121.223 0.005 0.000 2.083 15 L HA -0.165 4.176 4.340 0.000 0.000 0.209 15 L C 2.875 179.770 176.870 0.042 0.000 1.083 15 L CA 1.327 56.174 54.840 0.011 0.000 0.752 15 L CB -0.517 41.535 42.059 -0.012 0.000 0.899 15 L HN 0.411 nan 8.230 nan 0.000 0.433 16 Q N 0.066 119.885 119.800 0.032 0.000 2.172 16 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 16 Q C 2.234 178.291 176.000 0.095 0.000 0.964 16 Q CA 1.465 57.307 55.803 0.065 0.000 0.855 16 Q CB 0.072 28.828 28.738 0.030 0.000 0.918 16 Q HN 0.527 nan 8.270 nan 0.000 0.444 17 A N 0.604 123.455 122.820 0.052 0.000 1.929 17 A HA -0.070 4.250 4.320 0.000 0.000 0.216 17 A C 2.024 179.623 177.584 0.024 0.000 1.176 17 A CA 0.664 52.724 52.037 0.037 0.000 0.628 17 A CB -0.463 18.549 19.000 0.019 0.000 0.816 17 A HN 0.394 nan 8.150 nan 0.000 0.444 18 L N -2.040 119.190 121.223 0.012 0.000 2.056 18 L HA -0.132 4.208 4.340 0.000 0.000 0.207 18 L C 2.449 179.288 176.870 -0.052 0.000 1.078 18 L CA 1.526 56.328 54.840 -0.063 0.000 0.749 18 L CB -0.536 41.474 42.059 -0.081 0.000 0.901 18 L HN 0.498 nan 8.230 nan 0.000 0.433 19 F N 1.011 120.905 119.950 -0.094 0.000 2.051 19 F HA -0.267 4.260 4.527 0.000 0.000 0.296 19 F C 2.666 178.434 175.800 -0.054 0.000 1.122 19 F CA 1.718 59.674 58.000 -0.073 0.000 1.201 19 F CB -0.388 38.584 39.000 -0.048 0.000 0.978 19 F HN -0.000 nan 8.300 nan 0.000 0.472 20 Q N -0.044 119.763 119.800 0.012 0.000 2.268 20 Q HA -0.274 4.066 4.340 0.000 0.000 0.210 20 Q C 2.163 178.087 176.000 -0.126 0.000 0.988 20 Q CA 2.018 57.775 55.803 -0.077 0.000 0.883 20 Q CB -0.237 28.522 28.738 0.035 0.000 0.911 20 Q HN 0.449 nan 8.270 nan 0.000 0.430 21 K N -0.207 120.134 120.400 -0.099 0.000 2.211 21 K HA 0.040 4.360 4.320 0.000 0.000 0.201 21 K C 1.628 178.174 176.600 -0.091 0.000 1.052 21 K CA 0.516 56.771 56.287 -0.054 0.000 0.973 21 K CB 0.336 32.844 32.500 0.014 0.000 0.766 21 K HN 0.142 nan 8.250 nan 0.000 0.466 22 I N 0.065 120.505 120.570 -0.216 0.000 2.927 22 I HA -0.130 4.041 4.170 0.000 0.000 0.268 22 I C 2.501 178.475 176.117 -0.239 0.000 1.153 22 I CA 0.227 61.392 61.300 -0.225 0.000 1.459 22 I CB 0.065 37.866 38.000 -0.332 0.000 1.149 22 I HN 0.170 nan 8.210 nan 0.000 0.443 23 Q N 1.795 121.332 119.800 -0.438 0.000 2.030 23 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 23 Q C -0.522 175.318 176.000 -0.266 0.000 0.986 23 Q CA 2.220 57.727 55.803 -0.494 0.000 0.843 23 Q CB -1.103 26.985 28.738 -1.083 0.000 0.904 23 Q HN 0.275 nan 8.270 nan 0.000 0.420 24 P HA -0.113 nan 4.420 nan 0.000 0.216 24 P C 0.124 177.381 177.300 -0.072 0.000 1.150 24 P CA 1.069 64.099 63.100 -0.117 0.000 0.843 24 P CB -0.099 31.546 31.700 -0.091 0.000 0.787 28 E N 0.909 121.098 120.200 -0.017 0.000 2.107 28 E HA -0.084 4.266 4.350 0.000 0.000 0.191 28 E C 1.225 177.822 176.600 -0.005 0.000 0.982 28 E CA 0.954 57.348 56.400 -0.010 0.000 0.809 28 E CB 0.353 30.047 29.700 -0.011 0.000 0.756 28 E HN 0.278 nan 8.360 nan 0.000 0.459 32 K N 1.450 121.853 120.400 0.004 0.000 2.097 32 K HA -0.030 4.290 4.320 0.000 0.000 0.205 32 K C 1.770 178.373 176.600 0.005 0.000 1.050 32 K CA 1.484 57.773 56.287 0.003 0.000 0.938 32 K CB 0.192 32.692 32.500 0.000 0.000 0.718 32 K HN -0.059 nan 8.250 nan 0.000 0.442 33 Q N -0.665 119.139 119.800 0.006 0.000 2.444 33 Q HA 0.134 4.474 4.340 0.000 0.000 0.206 33 Q C 0.853 176.863 176.000 0.016 0.000 0.948 33 Q CA 0.921 56.729 55.803 0.009 0.000 0.946 33 Q CB 0.543 29.284 28.738 0.005 0.000 1.027 33 Q HN 0.598 nan 8.270 nan 0.000 0.513 34 G N 0.759 109.568 108.800 0.016 0.000 2.179 34 G HA2 -0.272 3.689 3.960 0.000 0.000 0.260 34 G HA3 -0.272 3.689 3.960 0.000 0.000 0.260 34 G C 0.274 175.190 174.900 0.026 0.000 0.977 34 G CA 0.459 45.571 45.100 0.019 0.000 0.641 34 G HN 0.406 nan 8.290 nan 0.000 0.533 35 V N -0.284 119.649 119.914 0.032 0.000 2.667 35 V HA 0.951 5.071 4.120 0.000 0.000 0.308 35 V C 0.467 176.588 176.094 0.044 0.000 1.048 35 V CA 0.445 62.772 62.300 0.045 0.000 0.928 35 V CB 1.750 33.611 31.823 0.062 0.000 1.004 35 V HN 1.133 nan 8.190 nan 0.000 0.444 36 T N 1.790 116.374 114.554 0.050 0.000 2.912 36 T HA 0.586 4.936 4.350 0.000 0.000 0.280 36 T C -1.820 172.922 174.700 0.071 0.000 0.989 36 T CA -1.620 60.510 62.100 0.049 0.000 0.995 36 T CB 1.195 70.087 68.868 0.041 0.000 1.077 36 T HN 0.534 nan 8.240 nan 0.000 0.531 37 P HA -0.056 nan 4.420 nan 0.000 0.216 37 P C 1.553 178.929 177.300 0.127 0.000 1.150 37 P CA 1.542 64.700 63.100 0.097 0.000 0.843 37 P CB -0.290 31.455 31.700 0.075 0.000 0.787 38 A N -0.629 122.244 122.820 0.089 0.000 1.929 38 A HA -0.204 4.116 4.320 0.000 0.000 0.216 38 A C 2.238 179.907 177.584 0.140 0.000 1.176 38 A CA 1.317 53.408 52.037 0.089 0.000 0.628 38 A CB -1.167 17.849 19.000 0.026 0.000 0.816 38 A HN 0.169 nan 8.150 nan 0.000 0.444 39 Q N -1.025 118.839 119.800 0.108 0.000 2.124 39 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 39 Q C 2.039 178.123 176.000 0.140 0.000 0.977 39 Q CA 1.418 57.284 55.803 0.105 0.000 0.850 39 Q CB -0.296 28.488 28.738 0.077 0.000 0.901 39 Q HN 0.589 nan 8.270 nan 0.000 0.429 40 L N -0.132 121.190 121.223 0.164 0.000 2.056 40 L HA -0.127 4.213 4.340 0.000 0.000 0.207 40 L C 1.962 178.964 176.870 0.219 0.000 1.078 40 L CA 1.522 56.486 54.840 0.207 0.000 0.749 40 L CB -0.485 41.685 42.059 0.185 0.000 0.901 40 L HN 0.162 nan 8.230 nan 0.000 0.433 41 F N -1.030 118.968 119.950 0.081 0.000 2.171 41 F HA -0.208 4.319 4.527 0.000 0.000 0.300 41 F C 2.073 177.879 175.800 0.010 0.000 1.090 41 F CA 1.831 59.863 58.000 0.054 0.000 1.293 41 F CB -0.144 38.877 39.000 0.035 0.000 1.013 41 F HN -0.067 nan 8.300 nan 0.000 0.486 42 V N 0.603 120.643 119.914 0.211 0.000 2.358 42 V HA -0.290 3.830 4.120 0.000 0.000 0.246 42 V C 2.410 178.460 176.094 -0.074 0.000 1.047 42 V CA 1.770 64.124 62.300 0.090 0.000 1.035 42 V CB -0.681 31.200 31.823 0.096 0.000 0.658 42 V HN 0.353 nan 8.190 nan 0.000 0.452 43 L N 0.142 121.325 121.223 -0.067 0.000 2.042 43 L HA -0.192 4.148 4.340 0.000 0.000 0.210 43 L C 2.718 179.225 176.870 -0.605 0.000 1.076 43 L CA 1.708 56.428 54.840 -0.200 0.000 0.749 43 L CB -0.789 41.277 42.059 0.012 0.000 0.893 43 L HN 0.388 nan 8.230 nan 0.000 0.432 44 A N -0.645 121.828 122.820 -0.579 0.000 1.897 44 A HA -0.154 4.166 4.320 0.000 0.000 0.215 44 A C 2.477 179.777 177.584 -0.473 0.000 1.181 44 A CA 1.759 53.361 52.037 -0.725 0.000 0.620 44 A CB -0.566 18.323 19.000 -0.185 0.000 0.821 44 A HN 0.366 nan 8.150 nan 0.000 0.443 45 S N 0.068 115.517 115.700 -0.418 0.000 2.400 45 S HA -0.114 4.356 4.470 0.000 0.000 0.232 45 S C 1.716 176.235 174.600 -0.134 0.000 1.025 45 S CA 1.522 59.563 58.200 -0.265 0.000 0.993 45 S CB -0.394 62.635 63.200 -0.285 0.000 0.808 45 S HN 0.508 nan 8.310 nan 0.000 0.478 46 L N 0.439 121.544 121.223 -0.196 0.000 2.209 46 L HA 0.072 4.412 4.340 0.000 0.000 0.207 46 L C 2.442 179.214 176.870 -0.163 0.000 1.094 46 L CA 0.753 55.511 54.840 -0.137 0.000 0.790 46 L CB -0.349 41.634 42.059 -0.126 0.000 0.932 46 L HN 0.162 nan 8.230 nan 0.000 0.447 47 K N 1.317 121.532 120.400 -0.308 0.000 2.057 47 K HA -0.216 4.104 4.320 0.000 0.000 0.207 47 K C 2.053 178.559 176.600 -0.157 0.000 1.049 47 K CA 1.640 57.766 56.287 -0.269 0.000 0.931 47 K CB -0.077 32.136 32.500 -0.478 0.000 0.714 47 K HN 0.079 nan 8.250 nan 0.000 0.440 48 K N -1.082 119.228 120.400 -0.150 0.000 2.001 48 K HA -0.126 4.194 4.320 0.000 0.000 0.208 48 K C 1.423 177.916 176.600 -0.179 0.000 1.048 48 K CA 1.679 57.886 56.287 -0.132 0.000 0.932 48 K CB -0.186 32.258 32.500 -0.094 0.000 0.715 48 K HN 0.274 nan 8.250 nan 0.000 0.437 49 H N -1.306 117.703 119.070 -0.101 0.000 2.539 49 H HA 0.238 4.794 4.556 0.000 0.000 0.269 49 H C 1.104 176.396 175.328 -0.059 0.000 0.980 49 H CA 0.629 56.636 56.048 -0.069 0.000 1.152 49 H CB 1.010 30.734 29.762 -0.063 0.000 1.407 49 H HN 0.611 nan 8.280 nan 0.000 0.564 50 G N 0.183 108.993 108.800 0.016 0.000 4.148 50 G HA2 -0.351 3.609 3.960 0.000 0.000 0.221 50 G HA3 -0.351 3.609 3.960 0.000 0.000 0.221 50 G C 0.622 175.522 174.900 -0.000 0.000 1.373 50 G CA 0.634 45.730 45.100 -0.005 0.000 0.940 50 G HN 0.580 nan 8.290 nan 0.000 0.610 51 S N -0.311 115.402 115.700 0.021 0.000 2.541 51 S HA 0.807 5.277 4.470 0.000 0.000 0.280 51 S C -0.862 173.744 174.600 0.010 0.000 1.112 51 S CA -0.581 57.623 58.200 0.007 0.000 0.925 51 S CB 1.263 64.466 63.200 0.005 0.000 1.067 51 S HN 0.862 nan 8.310 nan 0.000 0.479 52 L N 3.165 124.380 121.223 -0.013 0.000 2.434 52 L HA 0.547 4.887 4.340 0.000 0.000 0.260 52 L C -0.521 176.337 176.870 -0.021 0.000 0.983 52 L CA -1.029 53.792 54.840 -0.030 0.000 0.820 52 L CB 2.318 44.335 42.059 -0.070 0.000 1.361 52 L HN 0.587 nan 8.230 nan 0.000 0.410 53 K N 0.406 120.796 120.400 -0.018 0.000 2.319 53 K HA 0.128 4.449 4.320 0.000 0.000 0.265 53 K C 0.830 177.424 176.600 -0.011 0.000 1.000 53 K CA -0.463 55.819 56.287 -0.009 0.000 0.943 53 K CB 1.237 33.734 32.500 -0.005 0.000 0.950 53 K HN 0.298 nan 8.250 nan 0.000 0.485 54 V N 1.421 121.332 119.914 -0.005 0.000 2.332 54 V HA -0.278 3.842 4.120 0.000 0.000 0.248 54 V C 2.358 178.451 176.094 -0.002 0.000 1.055 54 V CA 2.413 64.712 62.300 -0.002 0.000 1.038 54 V CB -0.613 31.210 31.823 0.000 0.000 0.651 54 V HN 1.001 nan 8.190 nan 0.000 0.450 55 S N -0.558 115.141 115.700 -0.003 0.000 2.423 55 S HA -0.202 4.268 4.470 0.000 0.000 0.231 55 S C 1.737 176.332 174.600 -0.009 0.000 1.014 55 S CA 1.534 59.731 58.200 -0.005 0.000 0.965 55 S CB -0.353 62.846 63.200 -0.003 0.000 0.785 55 S HN 0.731 nan 8.310 nan 0.000 0.495 56 E N 1.009 121.201 120.200 -0.014 0.000 2.046 56 E HA 0.051 4.401 4.350 0.000 0.000 0.190 56 E C 2.030 178.621 176.600 -0.016 0.000 0.982 56 E CA 1.210 57.595 56.400 -0.025 0.000 0.800 56 E CB -0.282 29.390 29.700 -0.048 0.000 0.756 56 E HN 0.541 nan 8.360 nan 0.000 0.449 57 I N 1.327 121.895 120.570 -0.003 0.000 2.226 57 I HA -0.288 3.882 4.170 0.000 0.000 0.245 57 I C 2.577 178.711 176.117 0.028 0.000 1.100 57 I CA 0.955 62.279 61.300 0.040 0.000 1.374 57 I CB -0.325 37.703 38.000 0.047 0.000 1.057 57 I HN 0.090 nan 8.210 nan 0.000 0.413 58 A N 0.223 123.044 122.820 0.003 0.000 1.908 58 A HA -0.300 4.020 4.320 0.000 0.000 0.218 58 A C 2.280 179.850 177.584 -0.023 0.000 1.181 58 A CA 2.148 54.176 52.037 -0.015 0.000 0.627 58 A CB -0.701 18.292 19.000 -0.013 0.000 0.818 58 A HN 0.493 nan 8.150 nan 0.000 0.445 59 E N -0.172 120.020 120.200 -0.013 0.000 2.031 59 E HA -0.157 4.193 4.350 0.000 0.000 0.193 59 E C 1.086 177.679 176.600 -0.012 0.000 0.994 59 E CA 0.584 56.976 56.400 -0.013 0.000 0.800 59 E CB -0.012 29.682 29.700 -0.009 0.000 0.752 59 E HN 0.611 nan 8.360 nan 0.000 0.447 63 V N -2.970 116.907 119.914 -0.062 0.000 3.167 63 V HA 0.636 4.756 4.120 0.000 0.000 0.310 63 V C -0.445 175.629 176.094 -0.034 0.000 1.207 63 V CA -1.249 61.022 62.300 -0.050 0.000 1.059 63 V CB 2.126 33.914 31.823 -0.059 0.000 1.079 63 V HN -0.022 nan 8.190 nan 0.000 0.446 64 K N 1.527 121.911 120.400 -0.026 0.000 2.295 64 K HA 0.334 4.654 4.320 0.000 0.000 0.270 64 K C -1.889 174.702 176.600 -0.015 0.000 1.011 64 K CA -1.688 54.588 56.287 -0.018 0.000 0.953 64 K CB 1.180 33.671 32.500 -0.014 0.000 0.956 64 K HN 0.461 nan 8.250 nan 0.000 0.477 65 P HA -0.268 nan 4.420 nan 0.000 0.218 65 P C 1.314 178.612 177.300 -0.005 0.000 1.154 65 P CA 1.863 64.959 63.100 -0.006 0.000 0.872 65 P CB 0.130 31.828 31.700 -0.003 0.000 0.790 66 S N -0.713 114.984 115.700 -0.005 0.000 2.383 66 S HA -0.176 4.294 4.470 0.000 0.000 0.229 66 S C 2.101 176.698 174.600 -0.005 0.000 1.030 66 S CA 1.271 59.468 58.200 -0.003 0.000 1.002 66 S CB -1.489 61.709 63.200 -0.003 0.000 0.829 66 S HN 0.163 nan 8.310 nan 0.000 0.467 67 A N 1.644 124.459 122.820 -0.009 0.000 1.908 67 A HA 0.013 4.333 4.320 0.000 0.000 0.218 67 A C 2.432 180.012 177.584 -0.006 0.000 1.181 67 A CA 1.827 53.858 52.037 -0.011 0.000 0.627 67 A CB -1.158 17.830 19.000 -0.020 0.000 0.818 67 A HN 0.473 nan 8.150 nan 0.000 0.445 68 V N -0.562 119.349 119.914 -0.005 0.000 2.427 68 V HA -0.196 3.925 4.120 0.000 0.000 0.248 68 V C 2.674 178.771 176.094 0.005 0.000 1.051 68 V CA 2.337 64.639 62.300 0.003 0.000 1.048 68 V CB -1.252 30.574 31.823 0.004 0.000 0.666 68 V HN 0.584 nan 8.190 nan 0.000 0.456 69 T N 0.230 114.785 114.554 0.002 0.000 2.788 69 T HA -0.085 4.266 4.350 0.000 0.000 0.268 69 T C 0.846 175.547 174.700 0.003 0.000 1.044 69 T CA 0.974 63.075 62.100 0.002 0.000 1.139 69 T CB -0.242 68.627 68.868 0.002 0.000 0.867 69 T HN 0.196 nan 8.240 nan 0.000 0.454 73 D N 0.856 121.258 120.400 0.004 0.000 2.104 73 D HA -0.135 4.505 4.640 0.000 0.000 0.194 73 D C 2.015 178.319 176.300 0.006 0.000 0.994 73 D CA 1.545 55.547 54.000 0.004 0.000 0.830 73 D CB -0.224 40.578 40.800 0.004 0.000 0.959 73 D HN 0.535 nan 8.370 nan 0.000 0.452 74 R N 0.116 120.622 120.500 0.010 0.000 2.073 74 R HA -0.042 4.298 4.340 0.000 0.000 0.234 74 R C 2.671 178.980 176.300 0.015 0.000 1.134 74 R CA 0.665 56.773 56.100 0.013 0.000 0.952 74 R CB -0.492 29.818 30.300 0.017 0.000 0.850 74 R HN 0.215 nan 8.270 nan 0.000 0.433 75 L N 0.515 121.748 121.223 0.017 0.000 2.046 75 L HA -0.196 4.144 4.340 0.000 0.000 0.208 75 L C 2.615 179.492 176.870 0.011 0.000 1.077 75 L CA 1.458 56.309 54.840 0.018 0.000 0.747 75 L CB -0.411 41.660 42.059 0.020 0.000 0.896 75 L HN 0.287 nan 8.230 nan 0.000 0.432 76 E N -0.336 119.867 120.200 0.005 0.000 2.106 76 E HA -0.273 4.077 4.350 0.000 0.000 0.192 76 E C 2.259 178.861 176.600 0.002 0.000 0.984 76 E CA 0.854 57.254 56.400 0.000 0.000 0.806 76 E CB -0.007 29.689 29.700 -0.006 0.000 0.750 76 E HN 0.334 nan 8.360 nan 0.000 0.458 77 Q N 0.836 120.638 119.800 0.005 0.000 2.170 77 Q HA -0.184 4.156 4.340 0.000 0.000 0.203 77 Q C 1.218 177.222 176.000 0.008 0.000 0.976 77 Q CA 1.379 57.185 55.803 0.005 0.000 0.858 77 Q CB 0.106 28.848 28.738 0.006 0.000 0.907 77 Q HN 0.237 nan 8.270 nan 0.000 0.433 78 K N 0.243 120.650 120.400 0.010 0.000 2.404 78 K HA 0.009 4.329 4.320 0.000 0.000 0.194 78 K C 0.288 176.896 176.600 0.013 0.000 1.023 78 K CA 0.372 56.667 56.287 0.013 0.000 1.094 78 K CB 0.132 32.642 32.500 0.017 0.000 0.841 78 K HN 0.169 nan 8.250 nan 0.000 0.523 79 N N 0.880 119.586 118.700 0.009 0.000 2.783 79 N HA -0.172 4.568 4.740 0.000 0.000 0.247 79 N C -0.083 175.433 175.510 0.010 0.000 1.089 79 N CA 0.372 53.427 53.050 0.007 0.000 0.690 79 N CB -1.421 37.070 38.487 0.007 0.000 0.991 79 N HN 0.240 nan 8.380 nan 0.000 0.552 80 L N -0.852 120.378 121.223 0.013 0.000 2.515 80 L HA 0.360 4.700 4.340 0.000 0.000 0.223 80 L C 1.265 178.140 176.870 0.009 0.000 1.079 80 L CA 0.322 55.173 54.840 0.018 0.000 0.857 80 L CB -0.072 42.004 42.059 0.030 0.000 1.050 80 L HN 0.434 nan 8.230 nan 0.000 0.476 81 I N -3.364 117.207 120.570 0.002 0.000 3.042 81 I HA 0.883 5.053 4.170 0.000 0.000 0.310 81 I C -0.948 175.162 176.117 -0.013 0.000 1.117 81 I CA -0.932 60.363 61.300 -0.008 0.000 1.003 81 I CB 2.167 40.161 38.000 -0.010 0.000 1.228 81 I HN -0.217 nan 8.210 nan 0.000 0.443 82 A N 2.940 125.747 122.820 -0.020 0.000 2.401 82 A HA 0.791 5.111 4.320 0.000 0.000 0.310 82 A C -0.750 176.810 177.584 -0.040 0.000 1.075 82 A CA -0.870 51.150 52.037 -0.028 0.000 0.746 82 A CB 1.490 20.474 19.000 -0.027 0.000 1.277 82 A HN 0.780 nan 8.150 nan 0.000 0.425 83 R N 0.640 121.106 120.500 -0.056 0.000 2.474 83 R HA 0.684 5.024 4.340 0.000 0.000 0.295 83 R C -0.536 175.688 176.300 -0.127 0.000 0.980 83 R CA -0.224 55.827 56.100 -0.082 0.000 0.934 83 R CB 1.772 32.019 30.300 -0.087 0.000 1.101 83 R HN 0.869 nan 8.270 nan 0.000 0.469 84 T N -1.782 112.687 114.554 -0.142 0.000 2.896 84 T HA 0.318 4.668 4.350 0.000 0.000 0.297 84 T C -0.415 174.162 174.700 -0.205 0.000 1.108 84 T CA -1.075 60.913 62.100 -0.187 0.000 1.004 84 T CB 1.495 70.317 68.868 -0.077 0.000 1.159 84 T HN 0.416 nan 8.240 nan 0.000 0.499 85 H N 1.801 120.871 119.070 0.000 0.000 2.652 85 H HA 0.272 4.828 4.556 0.000 0.000 0.349 85 H C 0.581 175.909 175.328 -0.000 0.000 1.099 85 H CA -0.280 55.768 56.048 -0.000 0.000 1.417 85 H CB 0.702 30.464 29.762 0.000 0.000 1.457 85 H HN 0.614 nan 8.280 nan 0.000 0.568 86 N N 1.061 119.837 118.700 0.127 0.000 2.518 86 N HA -0.066 4.674 4.740 0.000 0.000 0.266 86 N C 1.035 176.583 175.510 0.062 0.000 1.196 86 N CA 0.333 53.424 53.050 0.068 0.000 0.947 86 N CB 1.028 39.545 38.487 0.049 0.000 1.098 86 N HN 0.675 nan 8.380 nan 0.000 0.450 87 T N 1.241 115.819 114.554 0.041 0.000 2.985 87 T HA -0.006 4.344 4.350 0.000 0.000 0.266 87 T C 1.502 176.215 174.700 0.021 0.000 1.076 87 T CA 0.900 63.019 62.100 0.032 0.000 1.135 87 T CB 0.114 68.997 68.868 0.024 0.000 0.890 87 T HN 0.401 nan 8.240 nan 0.000 0.480 88 K N 1.331 121.742 120.400 0.019 0.000 2.103 88 K HA 0.129 4.449 4.320 0.000 0.000 0.204 88 K C 0.527 177.133 176.600 0.009 0.000 1.052 88 K CA 0.944 57.238 56.287 0.012 0.000 0.945 88 K CB 0.131 32.638 32.500 0.011 0.000 0.722 88 K HN 0.363 nan 8.250 nan 0.000 0.443 89 D N -0.899 119.510 120.400 0.014 0.000 2.479 89 D HA 0.073 4.713 4.640 0.000 0.000 0.246 89 D C 0.224 176.533 176.300 0.016 0.000 1.336 89 D CA -0.349 53.657 54.000 0.009 0.000 0.967 89 D CB 0.888 41.694 40.800 0.010 0.000 1.275 89 D HN 0.080 nan 8.370 nan 0.000 0.577 90 R N 2.792 123.285 120.500 -0.012 0.000 2.193 90 R HA -0.017 4.323 4.340 0.000 0.000 0.229 90 R C 1.163 177.444 176.300 -0.031 0.000 1.110 90 R CA 0.867 56.939 56.100 -0.047 0.000 0.988 90 R CB 0.015 30.227 30.300 -0.148 0.000 0.871 90 R HN 0.180 nan 8.270 nan 0.000 0.458 91 R N 1.236 121.732 120.500 -0.007 0.000 2.189 91 R HA 0.049 4.389 4.340 0.000 0.000 0.218 91 R C 0.967 177.311 176.300 0.072 0.000 1.074 91 R CA 0.874 56.987 56.100 0.022 0.000 0.991 91 R CB 0.010 30.312 30.300 0.005 0.000 0.883 91 R HN 0.223 nan 8.270 nan 0.000 0.457 92 V N 0.247 120.202 119.914 0.067 0.000 2.567 92 V HA 0.333 4.453 4.120 0.000 0.000 0.289 92 V C -0.079 176.061 176.094 0.077 0.000 1.049 92 V CA -0.834 61.501 62.300 0.058 0.000 0.969 92 V CB 1.227 33.069 31.823 0.032 0.000 0.995 92 V HN -0.102 nan 8.190 nan 0.000 0.471 93 I N 4.075 124.672 120.570 0.045 0.000 2.336 93 I HA 0.498 4.669 4.170 0.000 0.000 0.292 93 I C -0.142 175.974 176.117 -0.001 0.000 0.991 93 I CA -0.140 61.169 61.300 0.015 0.000 1.227 93 I CB 0.989 38.988 38.000 -0.002 0.000 1.366 93 I HN 0.690 nan 8.210 nan 0.000 0.466 94 D N 6.732 127.124 120.400 -0.013 0.000 2.210 94 D HA 0.512 5.152 4.640 0.000 0.000 0.249 94 D C 0.034 176.317 176.300 -0.028 0.000 1.062 94 D CA -0.239 53.752 54.000 -0.015 0.000 0.891 94 D CB 2.028 42.822 40.800 -0.010 0.000 1.186 94 D HN 0.262 nan 8.370 nan 0.000 0.432 95 L N 1.074 122.283 121.223 -0.023 0.000 2.344 95 L HA 0.562 4.902 4.340 0.000 0.000 0.272 95 L C 0.495 177.349 176.870 -0.027 0.000 1.035 95 L CA -0.510 54.314 54.840 -0.026 0.000 0.807 95 L CB 1.427 43.473 42.059 -0.022 0.000 1.237 95 L HN 0.457 nan 8.230 nan 0.000 0.442 96 S N 1.048 116.731 115.700 -0.029 0.000 2.596 96 S HA 0.620 5.090 4.470 0.000 0.000 0.270 96 S C -0.932 173.649 174.600 -0.031 0.000 1.155 96 S CA -1.063 57.119 58.200 -0.030 0.000 0.827 96 S CB 1.219 64.405 63.200 -0.023 0.000 1.130 96 S HN 0.411 nan 8.310 nan 0.000 0.467 97 L N 2.437 123.637 121.223 -0.037 0.000 2.397 97 L HA 0.413 4.753 4.340 0.000 0.000 0.271 97 L C 1.267 178.128 176.870 -0.015 0.000 1.148 97 L CA -0.461 54.361 54.840 -0.030 0.000 0.825 97 L CB 0.832 42.867 42.059 -0.040 0.000 1.117 97 L HN 1.002 nan 8.230 nan 0.000 0.456 98 T N -2.517 112.034 114.554 -0.006 0.000 2.788 98 T HA 0.102 4.452 4.350 0.000 0.000 0.280 98 T C 0.723 175.428 174.700 0.008 0.000 0.984 98 T CA -0.762 61.338 62.100 0.000 0.000 0.972 98 T CB 1.013 69.883 68.868 0.003 0.000 1.039 98 T HN 0.494 nan 8.240 nan 0.000 0.530 99 D N 0.386 120.791 120.400 0.009 0.000 2.123 99 D HA -0.073 4.567 4.640 0.000 0.000 0.196 99 D C 2.043 178.356 176.300 0.022 0.000 0.992 99 D CA 1.432 55.441 54.000 0.015 0.000 0.833 99 D CB -0.241 40.566 40.800 0.012 0.000 0.954 99 D HN 0.738 nan 8.370 nan 0.000 0.455 100 E N -0.279 119.933 120.200 0.020 0.000 2.204 100 E HA 0.000 4.350 4.350 0.000 0.000 0.194 100 E C 2.104 178.726 176.600 0.037 0.000 0.989 100 E CA 1.021 57.436 56.400 0.025 0.000 0.824 100 E CB -0.315 29.397 29.700 0.019 0.000 0.756 100 E HN 0.300 nan 8.360 nan 0.000 0.477 101 G N 0.497 109.319 108.800 0.037 0.000 2.408 101 G HA2 -0.279 3.682 3.960 0.000 0.000 0.215 101 G HA3 -0.279 3.682 3.960 0.000 0.000 0.215 101 G C 1.312 176.265 174.900 0.087 0.000 1.156 101 G CA 0.798 45.930 45.100 0.053 0.000 0.793 101 G HN 0.259 nan 8.290 nan 0.000 0.535 102 D N 0.501 120.943 120.400 0.070 0.000 2.104 102 D HA -0.103 4.537 4.640 0.000 0.000 0.194 102 D C 2.415 178.793 176.300 0.130 0.000 0.994 102 D CA 0.859 54.920 54.000 0.103 0.000 0.830 102 D CB -0.162 40.673 40.800 0.060 0.000 0.959 102 D HN 0.350 nan 8.370 nan 0.000 0.452 103 I N -0.366 120.252 120.570 0.079 0.000 2.286 103 I HA -0.199 3.972 4.170 0.000 0.000 0.248 103 I C 2.210 178.362 176.117 0.058 0.000 1.115 103 I CA 0.832 62.166 61.300 0.058 0.000 1.392 103 I CB -0.134 37.887 38.000 0.036 0.000 1.065 103 I HN -0.032 nan 8.210 nan 0.000 0.418 104 K N 0.894 121.340 120.400 0.076 0.000 2.103 104 K HA -0.156 4.164 4.320 0.000 0.000 0.204 104 K C 1.937 178.591 176.600 0.091 0.000 1.052 104 K CA 1.351 57.679 56.287 0.069 0.000 0.945 104 K CB -0.507 32.035 32.500 0.071 0.000 0.722 104 K HN 0.194 nan 8.250 nan 0.000 0.443 105 F N 1.189 121.140 119.950 0.002 0.000 2.216 105 F HA -0.075 4.452 4.527 0.000 0.000 0.300 105 F C 1.772 177.572 175.800 -0.001 0.000 1.085 105 F CA 1.374 59.374 58.000 0.000 0.000 1.326 105 F CB -0.003 38.994 39.000 -0.005 0.000 1.027 105 F HN 0.097 nan 8.300 nan 0.000 0.497 106 E N 0.449 120.603 120.200 -0.077 0.000 2.112 106 E HA -0.102 4.248 4.350 0.000 0.000 0.190 106 E C 2.089 178.597 176.600 -0.153 0.000 0.979 106 E CA 1.253 57.562 56.400 -0.151 0.000 0.814 106 E CB -0.170 29.524 29.700 -0.010 0.000 0.762 106 E HN 0.530 nan 8.360 nan 0.000 0.460 107 E N -0.499 119.648 120.200 -0.088 0.000 2.072 107 E HA -0.138 4.213 4.350 0.000 0.000 0.191 107 E C 2.042 178.586 176.600 -0.093 0.000 0.985 107 E CA 1.240 57.600 56.400 -0.068 0.000 0.801 107 E CB 0.077 29.759 29.700 -0.030 0.000 0.750 107 E HN 0.100 nan 8.360 nan 0.000 0.452 108 V N 1.237 121.078 119.914 -0.122 0.000 2.358 108 V HA -0.228 3.892 4.120 0.000 0.000 0.246 108 V C 2.277 178.261 176.094 -0.183 0.000 1.047 108 V CA 1.260 63.486 62.300 -0.123 0.000 1.035 108 V CB -0.310 31.456 31.823 -0.094 0.000 0.658 108 V HN 0.196 nan 8.190 nan 0.000 0.452 109 L N 0.451 121.474 121.223 -0.334 0.000 2.056 109 L HA -0.051 4.290 4.340 0.000 0.000 0.207 109 L C 2.478 179.243 176.870 -0.174 0.000 1.078 109 L CA 2.168 56.810 54.840 -0.330 0.000 0.749 109 L CB -0.781 40.942 42.059 -0.560 0.000 0.901 109 L HN 0.241 nan 8.230 nan 0.000 0.433 110 A N -0.727 122.005 122.820 -0.147 0.000 1.902 110 A HA -0.096 4.224 4.320 0.000 0.000 0.217 110 A C 2.349 179.899 177.584 -0.057 0.000 1.181 110 A CA 1.529 53.517 52.037 -0.083 0.000 0.623 110 A CB -1.549 17.410 19.000 -0.067 0.000 0.818 110 A HN 0.500 nan 8.150 nan 0.000 0.443 111 G N -0.433 108.332 108.800 -0.059 0.000 2.476 111 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 111 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 111 G C 1.779 176.664 174.900 -0.024 0.000 1.164 111 G CA 1.024 46.103 45.100 -0.036 0.000 0.768 111 G HN 0.578 nan 8.290 nan 0.000 0.560 112 R N 0.173 120.650 120.500 -0.039 0.000 2.092 112 R HA 0.006 4.346 4.340 0.000 0.000 0.231 112 R C 2.552 178.850 176.300 -0.002 0.000 1.119 112 R CA 1.378 57.465 56.100 -0.020 0.000 0.970 112 R CB -0.228 30.051 30.300 -0.036 0.000 0.864 112 R HN 0.398 nan 8.270 nan 0.000 0.440 113 K N 0.799 121.188 120.400 -0.017 0.000 2.025 113 K HA -0.082 4.239 4.320 0.000 0.000 0.207 113 K C 2.070 178.683 176.600 0.021 0.000 1.049 113 K CA 1.374 57.661 56.287 -0.001 0.000 0.933 113 K CB -0.103 32.386 32.500 -0.018 0.000 0.714 113 K HN 0.128 nan 8.250 nan 0.000 0.438 114 A N 1.591 124.417 122.820 0.011 0.000 1.933 114 A HA -0.031 4.289 4.320 0.000 0.000 0.218 114 A C 1.388 179.000 177.584 0.046 0.000 1.175 114 A CA 0.854 52.901 52.037 0.018 0.000 0.628 114 A CB -0.512 18.489 19.000 0.002 0.000 0.814 114 A HN 0.331 nan 8.150 nan 0.000 0.444 118 R N -0.814 119.738 120.500 0.086 0.000 2.092 118 R HA -0.051 4.289 4.340 0.000 0.000 0.231 118 R C 1.606 177.941 176.300 0.058 0.000 1.119 118 R CA 1.966 58.062 56.100 -0.007 0.000 0.970 118 R CB -0.305 29.926 30.300 -0.114 0.000 0.864 118 R HN 0.669 nan 8.270 nan 0.000 0.440 119 Y N 0.563 120.974 120.300 0.186 0.000 2.206 119 Y HA -0.075 4.475 4.550 0.000 0.000 0.292 119 Y C 2.232 178.291 175.900 0.265 0.000 1.123 119 Y CA 0.803 59.042 58.100 0.232 0.000 1.142 119 Y CB -0.274 38.245 38.460 0.098 0.000 1.006 119 Y HN -0.073 nan 8.280 nan 0.000 0.518 120 L N -0.125 121.285 121.223 0.312 0.000 2.191 120 L HA -0.186 4.154 4.340 0.000 0.000 0.212 120 L C 2.369 179.332 176.870 0.155 0.000 1.103 120 L CA 1.420 56.382 54.840 0.202 0.000 0.769 120 L CB -0.725 41.414 42.059 0.133 0.000 0.908 120 L HN 0.308 nan 8.230 nan 0.000 0.438 121 S N -0.717 115.046 115.700 0.104 0.000 2.507 121 S HA -0.103 4.368 4.470 0.000 0.000 0.235 121 S C 1.584 176.129 174.600 -0.091 0.000 0.988 121 S CA 0.616 58.798 58.200 -0.031 0.000 0.944 121 S CB -0.624 62.497 63.200 -0.132 0.000 0.762 121 S HN 0.340 nan 8.310 nan 0.000 0.526 122 F N 1.722 121.682 119.950 0.016 0.000 2.661 122 F HA 0.362 4.889 4.527 0.000 0.000 0.298 122 F C 0.975 176.789 175.800 0.023 0.000 1.137 122 F CA -0.089 57.920 58.000 0.015 0.000 1.454 122 F CB -0.287 38.725 39.000 0.021 0.000 1.103 122 F HN 0.117 nan 8.300 nan 0.000 0.577 123 L N 0.762 122.094 121.223 0.182 0.000 2.397 123 L HA 0.174 4.514 4.340 0.000 0.000 0.271 123 L C 1.080 177.991 176.870 0.068 0.000 1.148 123 L CA -0.655 54.255 54.840 0.115 0.000 0.825 123 L CB 0.543 42.660 42.059 0.098 0.000 1.117 123 L HN 0.084 nan 8.230 nan 0.000 0.456 124 T N -1.371 113.217 114.554 0.056 0.000 2.748 124 T HA 0.061 4.411 4.350 0.000 0.000 0.304 124 T C 0.942 175.660 174.700 0.029 0.000 1.041 124 T CA -0.560 61.560 62.100 0.034 0.000 1.033 124 T CB 0.900 69.786 68.868 0.030 0.000 0.995 124 T HN 0.593 nan 8.240 nan 0.000 0.536 125 E N 0.309 120.520 120.200 0.019 0.000 2.077 125 E HA -0.111 4.239 4.350 0.000 0.000 0.193 125 E C 2.226 178.837 176.600 0.018 0.000 0.989 125 E CA 1.618 58.027 56.400 0.016 0.000 0.800 125 E CB -0.224 29.482 29.700 0.009 0.000 0.746 125 E HN 0.811 nan 8.360 nan 0.000 0.452 126 E N 0.744 120.954 120.200 0.016 0.000 2.085 126 E HA -0.138 4.212 4.350 0.000 0.000 0.194 126 E C 0.547 177.160 176.600 0.021 0.000 0.994 126 E CA 0.786 57.194 56.400 0.014 0.000 0.801 126 E CB -0.039 29.668 29.700 0.011 0.000 0.743 126 E HN 0.372 nan 8.360 nan 0.000 0.453 130 Q N 0.969 120.797 119.800 0.047 0.000 2.061 130 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 130 Q C 2.187 178.247 176.000 0.101 0.000 0.984 130 Q CA 2.235 58.075 55.803 0.063 0.000 0.846 130 Q CB -0.170 28.593 28.738 0.042 0.000 0.902 130 Q HN 0.597 nan 8.270 nan 0.000 0.421 131 A N 0.835 123.701 122.820 0.076 0.000 1.930 131 A HA -0.071 4.249 4.320 0.000 0.000 0.217 131 A C 2.277 179.903 177.584 0.070 0.000 1.175 131 A CA 1.392 53.470 52.037 0.069 0.000 0.627 131 A CB -0.751 18.284 19.000 0.059 0.000 0.815 131 A HN 0.400 nan 8.150 nan 0.000 0.443 132 A N -0.862 122.003 122.820 0.075 0.000 1.883 132 A HA -0.259 4.061 4.320 0.000 0.000 0.217 132 A C 2.191 179.822 177.584 0.078 0.000 1.186 132 A CA 1.862 53.939 52.037 0.068 0.000 0.624 132 A CB -1.020 18.020 19.000 0.067 0.000 0.822 132 A HN 0.761 nan 8.150 nan 0.000 0.444 133 H N -0.182 118.897 119.070 0.015 0.000 2.326 133 H HA -0.043 4.513 4.556 0.000 0.000 0.301 133 H C 2.023 177.359 175.328 0.013 0.000 1.081 133 H CA 1.938 57.994 56.048 0.013 0.000 1.334 133 H CB -0.155 29.614 29.762 0.012 0.000 1.385 133 H HN 0.456 nan 8.280 nan 0.000 0.504 134 I N 1.015 121.624 120.570 0.065 0.000 2.226 134 I HA -0.247 3.923 4.170 0.000 0.000 0.245 134 I C 2.784 178.876 176.117 -0.041 0.000 1.100 134 I CA 1.721 63.026 61.300 0.008 0.000 1.374 134 I CB -0.365 37.682 38.000 0.078 0.000 1.057 134 I HN 0.394 nan 8.210 nan 0.000 0.413 135 T N -0.766 113.780 114.554 -0.013 0.000 2.821 135 T HA -0.043 4.308 4.350 0.000 0.000 0.267 135 T C 2.023 176.703 174.700 -0.034 0.000 1.046 135 T CA 0.885 62.977 62.100 -0.013 0.000 1.139 135 T CB -0.516 68.357 68.868 0.008 0.000 0.871 135 T HN 0.327 nan 8.240 nan 0.000 0.454 136 A N 2.234 125.022 122.820 -0.054 0.000 1.877 136 A HA -0.048 4.273 4.320 0.000 0.000 0.216 136 A C 2.393 179.917 177.584 -0.099 0.000 1.186 136 A CA 1.966 53.964 52.037 -0.065 0.000 0.620 136 A CB -0.752 18.210 19.000 -0.063 0.000 0.822 136 A HN 0.591 nan 8.150 nan 0.000 0.443 137 K N -0.300 119.992 120.400 -0.179 0.000 2.057 137 K HA -0.054 4.266 4.320 0.000 0.000 0.207 137 K C 1.874 178.422 176.600 -0.088 0.000 1.049 137 K CA 1.341 57.525 56.287 -0.173 0.000 0.931 137 K CB -0.317 32.010 32.500 -0.288 0.000 0.714 137 K HN 0.465 nan 8.250 nan 0.000 0.440 138 L N 0.394 121.577 121.223 -0.067 0.000 2.046 138 L HA -0.143 4.198 4.340 0.000 0.000 0.208 138 L C 2.632 179.488 176.870 -0.023 0.000 1.077 138 L CA 1.230 56.050 54.840 -0.034 0.000 0.747 138 L CB -0.513 41.533 42.059 -0.022 0.000 0.896 138 L HN 0.300 nan 8.230 nan 0.000 0.432 139 A N -0.712 122.095 122.820 -0.022 0.000 1.930 139 A HA -0.246 4.075 4.320 0.000 0.000 0.217 139 A C 2.260 179.840 177.584 -0.007 0.000 1.175 139 A CA 1.546 53.579 52.037 -0.007 0.000 0.627 139 A CB -0.474 18.524 19.000 -0.002 0.000 0.815 139 A HN 0.463 nan 8.150 nan 0.000 0.443 140 Q N -0.461 119.327 119.800 -0.019 0.000 2.020 140 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 140 Q C 2.224 178.218 176.000 -0.011 0.000 0.982 140 Q CA 1.703 57.496 55.803 -0.016 0.000 0.838 140 Q CB -0.350 28.372 28.738 -0.028 0.000 0.899 140 Q HN 0.590 nan 8.270 nan 0.000 0.423 141 A N 0.482 123.292 122.820 -0.017 0.000 1.972 141 A HA -0.110 4.210 4.320 0.000 0.000 0.219 141 A C 2.186 179.768 177.584 -0.004 0.000 1.169 141 A CA 1.659 53.690 52.037 -0.011 0.000 0.635 141 A CB -0.783 18.209 19.000 -0.014 0.000 0.810 141 A HN 0.555 nan 8.150 nan 0.000 0.446 142 A N -0.500 122.319 122.820 -0.002 0.000 1.929 142 A HA -0.069 4.251 4.320 0.000 0.000 0.216 142 A C 1.873 179.464 177.584 0.011 0.000 1.176 142 A CA 1.315 53.355 52.037 0.003 0.000 0.628 142 A CB -0.337 18.666 19.000 0.005 0.000 0.816 142 A HN 0.463 nan 8.150 nan 0.000 0.444 143 E N 0.415 120.623 120.200 0.014 0.000 2.204 143 E HA -0.094 4.256 4.350 0.000 0.000 0.195 143 E C 0.668 177.278 176.600 0.017 0.000 0.990 143 E CA 1.286 57.699 56.400 0.021 0.000 0.821 143 E CB -0.513 29.201 29.700 0.024 0.000 0.750 143 E HN 0.675 nan 8.360 nan 0.000 0.477 144 T N 1.271 115.831 114.554 0.010 0.000 2.875 144 T HA 0.304 4.654 4.350 0.000 0.000 0.307 144 T C -0.508 174.196 174.700 0.006 0.000 1.013 144 T CA -0.863 61.242 62.100 0.008 0.000 0.970 144 T CB 0.368 69.239 68.868 0.005 0.000 0.986 144 T HN -0.098 nan 8.240 nan 0.000 0.536 145 D N 0.000 120.405 120.400 0.008 0.000 6.856 145 D HA 0.000 4.640 4.640 0.000 0.000 0.175 145 D CA 0.000 54.003 54.000 0.005 0.000 0.868 145 D CB 0.000 40.803 40.800 0.006 0.000 0.688 145 D HN 0.000 nan 8.370 nan 0.000 0.683