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 1q54_1_B DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVAGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFTQLKL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.576 176.600 -0.040 0.000 1.382 4 E CA 0.000 56.340 56.400 -0.099 0.000 0.976 4 E CB 0.000 29.620 29.700 -0.133 0.000 0.812 5 H N -1.189 117.864 119.070 -0.027 0.000 2.943 5 H HA 0.767 5.323 4.556 0.000 0.000 0.323 5 H C -0.667 174.621 175.328 -0.067 0.000 1.296 5 H CA -0.682 55.337 56.048 -0.049 0.000 1.155 5 H CB 1.226 30.969 29.762 -0.030 0.000 1.882 5 H HN 0.318 nan 8.280 nan 0.000 0.553 6 V N -1.056 118.892 119.914 0.057 0.000 2.919 6 V HA 0.576 4.696 4.120 0.000 0.000 0.316 6 V C -0.133 176.070 176.094 0.181 0.000 1.077 6 V CA -1.175 61.145 62.300 0.033 0.000 0.977 6 V CB 1.718 33.400 31.823 -0.236 0.000 1.039 6 V HN 0.653 nan 8.190 nan 0.000 0.441 7 I N 3.299 124.003 120.570 0.224 0.000 2.297 7 I HA 0.349 4.519 4.170 0.000 0.000 0.291 7 I C -0.093 176.124 176.117 0.166 0.000 1.033 7 I CA -0.282 61.127 61.300 0.182 0.000 1.253 7 I CB 1.073 39.180 38.000 0.178 0.000 1.396 7 I HN 0.486 nan 8.210 nan 0.000 0.476 8 L N 7.312 128.599 121.223 0.107 0.000 2.416 8 L HA 0.311 4.652 4.340 0.000 0.000 0.272 8 L C -0.306 176.605 176.870 0.069 0.000 1.161 8 L CA -0.035 54.859 54.840 0.089 0.000 0.845 8 L CB 0.273 42.356 42.059 0.039 0.000 1.119 8 L HN 0.444 nan 8.230 nan 0.000 0.464 9 L N 3.341 124.601 121.223 0.061 0.000 2.362 9 L HA 0.450 4.790 4.340 0.000 0.000 0.271 9 L C 0.168 177.050 176.870 0.020 0.000 1.002 9 L CA -0.684 54.178 54.840 0.036 0.000 0.818 9 L CB 1.704 43.780 42.059 0.028 0.000 1.298 9 L HN 0.710 nan 8.230 nan 0.000 0.420 10 N N 1.387 120.095 118.700 0.014 0.000 2.374 10 N HA 0.268 5.008 4.740 0.000 0.000 0.284 10 N C 1.119 176.630 175.510 0.001 0.000 1.280 10 N CA -0.158 52.896 53.050 0.007 0.000 0.963 10 N CB 0.886 39.377 38.487 0.006 0.000 1.141 10 N HN 0.652 nan 8.380 nan 0.000 0.565 11 A N -0.915 121.904 122.820 -0.001 0.000 1.971 11 A HA -0.240 4.080 4.320 0.000 0.000 0.222 11 A C 1.323 178.904 177.584 -0.005 0.000 1.182 11 A CA 1.488 53.522 52.037 -0.005 0.000 0.649 11 A CB -0.623 18.375 19.000 -0.003 0.000 0.818 11 A HN 0.781 nan 8.150 nan 0.000 0.458 12 Q N -0.977 118.822 119.800 -0.001 0.000 2.193 12 Q HA 0.412 4.753 4.340 0.000 0.000 0.246 12 Q C 0.562 176.562 176.000 0.001 0.000 0.959 12 Q CA 0.146 55.949 55.803 -0.000 0.000 0.904 12 Q CB 1.420 30.160 28.738 0.004 0.000 1.238 12 Q HN 0.209 nan 8.270 nan 0.000 0.469 13 G N 1.284 110.085 108.800 0.002 0.000 3.352 13 G HA2 0.221 4.182 3.960 0.000 0.000 0.236 13 G HA3 0.221 4.182 3.960 0.000 0.000 0.236 13 G C -0.194 174.716 174.900 0.016 0.000 1.324 13 G CA -0.139 44.965 45.100 0.006 0.000 1.404 13 G HN 0.240 nan 8.290 nan 0.000 0.542 14 V N 1.031 120.955 119.914 0.016 0.000 2.439 14 V HA 0.262 4.382 4.120 0.000 0.000 0.282 14 V C -1.914 174.195 176.094 0.024 0.000 1.039 14 V CA -1.969 60.343 62.300 0.020 0.000 0.913 14 V CB 2.066 33.898 31.823 0.016 0.000 0.983 14 V HN 0.092 nan 8.190 nan 0.000 0.460 15 P HA 0.148 nan 4.420 nan 0.000 0.267 15 P C 0.538 177.852 177.300 0.023 0.000 1.200 15 P CA 0.198 63.319 63.100 0.035 0.000 0.772 15 P CB 0.505 32.228 31.700 0.039 0.000 0.855 16 T N -1.292 113.275 114.554 0.021 0.000 3.087 16 T HA 0.555 4.905 4.350 0.000 0.000 0.283 16 T C 0.515 175.217 174.700 0.003 0.000 0.956 16 T CA 0.236 62.342 62.100 0.010 0.000 0.894 16 T CB -0.172 68.701 68.868 0.008 0.000 1.160 16 T HN 0.650 nan 8.240 nan 0.000 0.532 17 G N 1.094 109.898 108.800 0.005 0.000 2.350 17 G HA2 0.404 4.365 3.960 0.000 0.000 0.282 17 G HA3 0.404 4.365 3.960 0.000 0.000 0.282 17 G C -0.996 173.897 174.900 -0.011 0.000 1.314 17 G CA -0.127 44.965 45.100 -0.013 0.000 0.915 17 G HN 0.983 nan 8.290 nan 0.000 0.499 18 T N -1.969 112.558 114.554 -0.045 0.000 2.906 18 T HA 0.813 5.163 4.350 0.000 0.000 0.295 18 T C -0.803 173.872 174.700 -0.041 0.000 1.075 18 T CA -0.791 61.282 62.100 -0.046 0.000 1.005 18 T CB 2.210 70.959 68.868 -0.198 0.000 1.136 18 T HN 1.047 nan 8.240 nan 0.000 0.498 19 L N 1.207 122.422 121.223 -0.013 0.000 2.431 19 L HA 0.490 4.830 4.340 0.000 0.000 0.266 19 L C 0.039 176.912 176.870 0.006 0.000 0.978 19 L CA -0.927 53.895 54.840 -0.030 0.000 0.822 19 L CB 2.102 44.112 42.059 -0.082 0.000 1.310 19 L HN 0.876 nan 8.230 nan 0.000 0.409 20 E N 3.483 123.692 120.200 0.014 0.000 2.481 20 E HA -0.137 4.213 4.350 0.000 0.000 0.263 20 E C 0.258 176.864 176.600 0.010 0.000 0.992 20 E CA 0.472 56.897 56.400 0.041 0.000 0.938 20 E CB 1.160 30.884 29.700 0.040 0.000 0.933 20 E HN 0.608 nan 8.360 nan 0.000 0.453 21 K N 4.013 124.423 120.400 0.017 0.000 2.001 21 K HA -0.213 4.107 4.320 0.000 0.000 0.208 21 K C 2.011 178.658 176.600 0.079 0.000 1.048 21 K CA 1.201 57.474 56.287 -0.024 0.000 0.932 21 K CB -0.353 32.110 32.500 -0.061 0.000 0.715 21 K HN 0.588 nan 8.250 nan 0.000 0.437 22 Y N 0.949 121.248 120.300 -0.002 0.000 2.030 22 Y HA -0.305 4.245 4.550 -0.000 0.000 0.274 22 Y C 2.062 177.973 175.900 0.018 0.000 1.153 22 Y CA 2.181 60.293 58.100 0.020 0.000 1.115 22 Y CB -0.626 37.834 38.460 -0.000 0.000 0.969 22 Y HN 0.204 nan 8.280 nan 0.000 0.488 23 A N 0.163 123.106 122.820 0.204 0.000 2.093 23 A HA -0.207 4.113 4.320 0.000 0.000 0.222 23 A C 2.225 179.769 177.584 -0.066 0.000 1.162 23 A CA 1.905 53.990 52.037 0.080 0.000 0.655 23 A CB -1.413 17.633 19.000 0.076 0.000 0.805 23 A HN 0.653 nan 8.150 nan 0.000 0.461 24 A N -1.538 121.195 122.820 -0.145 0.000 2.123 24 A HA 0.134 4.455 4.320 0.000 0.000 0.214 24 A C 0.639 177.932 177.584 -0.486 0.000 1.152 24 A CA 0.328 52.164 52.037 -0.335 0.000 0.728 24 A CB -0.329 18.367 19.000 -0.507 0.000 0.814 24 A HN 0.604 nan 8.150 nan 0.000 0.464 25 H N 0.292 119.227 119.070 -0.225 0.000 2.685 25 H HA 0.462 5.018 4.556 0.000 0.000 0.286 25 H C 0.581 175.793 175.328 -0.192 0.000 1.102 25 H CA 0.575 56.515 56.048 -0.181 0.000 1.254 25 H CB 0.868 30.523 29.762 -0.178 0.000 1.397 25 H HN 0.405 nan 8.280 nan 0.000 0.473 26 T N -1.156 113.359 114.554 -0.065 0.000 2.591 26 T HA 0.562 4.912 4.350 0.000 0.000 0.274 26 T C 1.222 175.894 174.700 -0.046 0.000 0.945 26 T CA -0.272 61.785 62.100 -0.071 0.000 1.087 26 T CB 0.669 69.495 68.868 -0.069 0.000 1.416 26 T HN 0.306 nan 8.240 nan 0.000 0.514 27 A N -0.334 122.459 122.820 -0.045 0.000 2.206 27 A HA 0.232 4.552 4.320 0.000 0.000 0.211 27 A C 1.012 178.580 177.584 -0.027 0.000 1.158 27 A CA 0.697 52.712 52.037 -0.036 0.000 0.761 27 A CB -0.536 18.444 19.000 -0.034 0.000 0.801 27 A HN 0.762 nan 8.150 nan 0.000 0.473 28 D N 0.044 120.426 120.400 -0.031 0.000 2.720 28 D HA 0.089 4.729 4.640 0.000 0.000 0.285 28 D C -0.546 175.735 176.300 -0.032 0.000 1.359 28 D CA 0.084 54.068 54.000 -0.027 0.000 0.818 28 D CB 0.328 41.112 40.800 -0.028 0.000 1.108 28 D HN 0.102 nan 8.370 nan 0.000 0.474 29 T N 2.295 116.831 114.554 -0.029 0.000 2.831 29 T HA 0.030 4.380 4.350 0.000 0.000 0.291 29 T C 0.971 175.671 174.700 -0.001 0.000 0.981 29 T CA 0.058 62.136 62.100 -0.038 0.000 1.174 29 T CB 0.676 69.548 68.868 0.007 0.000 0.929 29 T HN 0.077 nan 8.240 nan 0.000 0.532 30 R N 2.156 122.652 120.500 -0.006 0.000 2.531 30 R HA 0.398 4.738 4.340 0.000 0.000 0.273 30 R C -0.016 176.349 176.300 0.109 0.000 1.070 30 R CA -1.137 54.978 56.100 0.025 0.000 1.112 30 R CB 0.367 30.668 30.300 0.002 0.000 1.049 30 R HN 0.375 nan 8.270 nan 0.000 0.508 31 L N 3.742 124.996 121.223 0.052 0.000 2.578 31 L HA -0.061 4.279 4.340 0.000 0.000 0.279 31 L C 0.065 176.994 176.870 0.098 0.000 1.227 31 L CA 1.164 56.016 54.840 0.020 0.000 0.900 31 L CB -0.226 41.823 42.059 -0.016 0.000 1.144 31 L HN 0.742 nan 8.230 nan 0.000 0.496 32 H N 3.125 122.201 119.070 0.010 0.000 2.966 32 H HA 0.424 4.980 4.556 0.000 0.000 0.330 32 H C -1.414 173.968 175.328 0.090 0.000 1.292 32 H CA -1.347 54.727 56.048 0.044 0.000 1.127 32 H CB 0.959 30.741 29.762 0.034 0.000 1.863 32 H HN 0.523 nan 8.280 nan 0.000 0.543 33 L N 0.974 122.329 121.223 0.221 0.000 2.350 33 L HA 0.659 4.999 4.340 0.000 0.000 0.275 33 L C -0.238 176.769 176.870 0.228 0.000 1.099 33 L CA 0.180 55.115 54.840 0.159 0.000 0.808 33 L CB 0.663 42.827 42.059 0.174 0.000 1.149 33 L HN 0.956 nan 8.230 nan 0.000 0.442 34 A N 3.623 126.506 122.820 0.105 0.000 2.583 34 A HA 0.836 5.156 4.320 0.000 0.000 0.289 34 A C -1.464 176.194 177.584 0.124 0.000 1.151 34 A CA -0.446 51.596 52.037 0.009 0.000 0.695 34 A CB 1.153 20.021 19.000 -0.220 0.000 1.290 34 A HN 0.732 nan 8.150 nan 0.000 0.419 35 F N -1.121 118.798 119.950 -0.051 0.000 2.613 35 F HA 0.880 5.408 4.527 0.001 0.000 0.314 35 F C -0.387 175.415 175.800 0.005 0.000 1.075 35 F CA -0.740 57.309 58.000 0.082 0.000 0.945 35 F CB 1.716 40.804 39.000 0.147 0.000 1.310 35 F HN 0.636 nan 8.300 nan 0.000 0.467 36 S N 1.413 117.262 115.700 0.248 0.000 2.538 36 S HA 0.723 5.193 4.470 0.000 0.000 0.288 36 S C -1.473 173.384 174.600 0.430 0.000 1.108 36 S CA -0.336 57.932 58.200 0.114 0.000 0.971 36 S CB 1.543 64.764 63.200 0.035 0.000 1.041 36 S HN 0.985 nan 8.310 nan 0.000 0.483 37 S N 3.016 118.907 115.700 0.318 0.000 2.541 37 S HA 0.749 5.219 4.470 0.000 0.000 0.280 37 S C -2.107 172.596 174.600 0.172 0.000 1.112 37 S CA -0.555 57.880 58.200 0.391 0.000 0.925 37 S CB 0.592 64.014 63.200 0.371 0.000 1.067 37 S HN 0.680 nan 8.310 nan 0.000 0.479 38 W N 4.265 125.606 121.300 0.068 0.000 2.417 38 W HA 0.612 5.272 4.660 0.001 0.000 0.315 38 W C -0.726 175.771 176.519 -0.037 0.000 1.045 38 W CA -0.565 56.765 57.345 -0.025 0.000 1.221 38 W CB 0.758 30.233 29.460 0.025 0.000 1.309 38 W HN 0.360 nan 8.180 nan 0.000 0.453 39 L N 3.784 125.002 121.223 -0.007 0.000 2.334 39 L HA 0.650 4.990 4.340 0.000 0.000 0.276 39 L C -0.842 176.004 176.870 -0.040 0.000 1.014 39 L CA -0.967 53.922 54.840 0.080 0.000 0.815 39 L CB 1.104 43.208 42.059 0.074 0.000 1.268 39 L HN 0.164 nan 8.230 nan 0.000 0.428 40 F N 0.873 121.011 119.950 0.314 0.000 2.540 40 F HA 0.363 4.890 4.527 0.001 0.000 0.317 40 F C 0.341 176.329 175.800 0.312 0.000 1.104 40 F CA -1.039 57.189 58.000 0.380 0.000 0.913 40 F CB 1.537 40.752 39.000 0.358 0.000 1.170 40 F HN 0.501 nan 8.300 nan 0.000 0.450 41 N N 1.309 120.183 118.700 0.290 0.000 2.366 41 N HA 0.384 5.124 4.740 0.000 0.000 0.277 41 N C 0.904 176.434 175.510 0.034 0.000 1.275 41 N CA -0.077 52.939 53.050 -0.058 0.000 0.964 41 N CB -0.001 38.064 38.487 -0.702 0.000 1.167 41 N HN 0.611 nan 8.380 nan 0.000 0.568 42 A N -0.346 122.452 122.820 -0.037 0.000 1.978 42 A HA -0.185 4.135 4.320 0.000 0.000 0.220 42 A C 1.831 179.410 177.584 -0.009 0.000 1.170 42 A CA 1.432 53.465 52.037 -0.006 0.000 0.636 42 A CB -0.765 18.217 19.000 -0.031 0.000 0.810 42 A HN 0.726 nan 8.150 nan 0.000 0.448 43 K N -1.871 118.501 120.400 -0.047 0.000 2.439 43 K HA 0.101 4.421 4.320 0.000 0.000 0.197 43 K C 1.186 177.807 176.600 0.035 0.000 1.041 43 K CA 0.569 56.838 56.287 -0.030 0.000 0.970 43 K CB -0.156 32.299 32.500 -0.076 0.000 0.773 43 K HN 0.724 nan 8.250 nan 0.000 0.479 44 G N 1.202 110.067 108.800 0.108 0.000 2.176 44 G HA2 -0.266 3.694 3.960 0.000 0.000 0.232 44 G HA3 -0.266 3.694 3.960 0.000 0.000 0.232 44 G C -0.240 174.884 174.900 0.373 0.000 0.986 44 G CA -0.241 44.989 45.100 0.216 0.000 0.643 44 G HN 0.326 nan 8.290 nan 0.000 0.522 45 Q N -0.352 119.612 119.800 0.272 0.000 2.340 45 Q HA 0.585 4.925 4.340 0.000 0.000 0.249 45 Q C 0.189 176.453 176.000 0.440 0.000 0.957 45 Q CA -0.510 55.487 55.803 0.323 0.000 0.882 45 Q CB 1.648 30.537 28.738 0.252 0.000 1.235 45 Q HN 0.430 nan 8.270 nan 0.000 0.439 46 L N 2.746 124.120 121.223 0.252 0.000 2.312 46 L HA 0.332 4.672 4.340 0.000 0.000 0.281 46 L C -1.229 175.651 176.870 0.018 0.000 1.070 46 L CA -0.461 54.291 54.840 -0.147 0.000 0.805 46 L CB 0.849 42.743 42.059 -0.275 0.000 1.174 46 L HN 0.528 nan 8.230 nan 0.000 0.434 47 L N 6.181 127.268 121.223 -0.227 0.000 2.260 47 L HA 0.497 4.837 4.340 0.000 0.000 0.289 47 L C -0.771 175.885 176.870 -0.356 0.000 1.057 47 L CA 0.177 54.663 54.840 -0.589 0.000 0.811 47 L CB 1.045 42.507 42.059 -0.995 0.000 1.184 47 L HN 0.470 nan 8.230 nan 0.000 0.429 48 V N 4.345 124.126 119.914 -0.222 0.000 2.532 48 V HA 0.683 4.803 4.120 0.000 0.000 0.295 48 V C 0.355 176.511 176.094 0.103 0.000 1.041 48 V CA -0.111 62.145 62.300 -0.074 0.000 0.926 48 V CB 1.881 33.694 31.823 -0.018 0.000 0.992 48 V HN 0.953 nan 8.190 nan 0.000 0.457 49 T N 2.251 116.863 114.554 0.096 0.000 2.916 49 T HA 0.666 5.016 4.350 0.000 0.000 0.292 49 T C -0.641 173.966 174.700 -0.156 0.000 1.055 49 T CA -0.941 61.172 62.100 0.022 0.000 1.009 49 T CB 1.942 70.746 68.868 -0.106 0.000 1.118 49 T HN 0.563 nan 8.240 nan 0.000 0.497 50 R N 0.920 121.077 120.500 -0.572 0.000 2.310 50 R HA 0.429 4.770 4.340 0.000 0.000 0.324 50 R C -0.096 175.951 176.300 -0.422 0.000 0.955 50 R CA -0.731 54.836 56.100 -0.888 0.000 0.830 50 R CB 0.765 30.083 30.300 -1.637 0.000 1.154 50 R HN 0.640 nan 8.270 nan 0.000 0.458 51 R N 2.099 122.451 120.500 -0.246 0.000 2.640 51 R HA 0.068 4.408 4.340 0.000 0.000 0.270 51 R C 0.204 176.437 176.300 -0.113 0.000 1.024 51 R CA 0.248 56.288 56.100 -0.100 0.000 1.085 51 R CB 0.549 30.874 30.300 0.041 0.000 0.963 51 R HN 0.609 nan 8.270 nan 0.000 0.426 52 A N 3.050 125.826 122.820 -0.073 0.000 2.448 52 A HA 0.021 4.341 4.320 0.000 0.000 0.239 52 A C 1.253 178.816 177.584 -0.035 0.000 1.080 52 A CA -0.228 51.771 52.037 -0.063 0.000 0.779 52 A CB 0.167 19.141 19.000 -0.042 0.000 1.026 52 A HN 0.850 nan 8.150 nan 0.000 0.499 53 L N 1.212 122.414 121.223 -0.035 0.000 2.465 53 L HA -0.101 4.239 4.340 0.000 0.000 0.224 53 L C 2.105 178.976 176.870 0.001 0.000 1.145 53 L CA 1.382 56.210 54.840 -0.019 0.000 0.834 53 L CB -0.251 41.796 42.059 -0.020 0.000 0.944 53 L HN 0.873 nan 8.230 nan 0.000 0.451 54 S N -2.529 113.176 115.700 0.007 0.000 2.577 54 S HA 0.123 4.593 4.470 0.000 0.000 0.219 54 S C 0.688 175.313 174.600 0.042 0.000 0.962 54 S CA -0.481 57.734 58.200 0.025 0.000 0.921 54 S CB -0.043 63.172 63.200 0.025 0.000 0.789 54 S HN 0.036 nan 8.310 nan 0.000 0.497 55 K N 2.433 122.856 120.400 0.038 0.000 2.412 55 K HA 0.194 4.514 4.320 0.000 0.000 0.281 55 K C 0.939 177.564 176.600 0.042 0.000 1.027 55 K CA -0.046 56.272 56.287 0.051 0.000 0.989 55 K CB 0.952 33.494 32.500 0.070 0.000 0.935 55 K HN 0.257 nan 8.250 nan 0.000 0.475 56 K N 1.493 121.908 120.400 0.024 0.000 2.057 56 K HA -0.109 4.212 4.320 0.000 0.000 0.207 56 K C 0.289 176.867 176.600 -0.038 0.000 1.049 56 K CA 1.345 57.616 56.287 -0.025 0.000 0.931 56 K CB 0.192 32.618 32.500 -0.124 0.000 0.714 56 K HN 0.651 nan 8.250 nan 0.000 0.440 57 A N -0.255 122.577 122.820 0.020 0.000 2.330 57 A HA 0.334 4.654 4.320 0.000 0.000 0.327 57 A C -0.883 176.899 177.584 0.330 0.000 1.155 57 A CA -0.554 51.529 52.037 0.077 0.000 0.803 57 A CB 0.239 19.369 19.000 0.217 0.000 1.208 57 A HN 0.464 nan 8.150 nan 0.000 0.477 58 W N 0.691 122.085 121.300 0.155 0.000 6.840 58 W HA -0.126 4.534 4.660 0.000 0.000 0.413 58 W C -2.230 174.347 176.519 0.095 0.000 1.605 58 W CA 0.432 57.879 57.345 0.171 0.000 1.122 58 W CB -2.006 27.657 29.460 0.339 0.000 2.811 58 W HN 0.519 nan 8.180 nan 0.000 1.578 59 P HA 0.246 nan 4.420 nan 0.000 0.271 59 P C 0.993 178.320 177.300 0.046 0.000 1.218 59 P CA 1.503 64.652 63.100 0.082 0.000 0.780 59 P CB 0.842 32.561 31.700 0.032 0.000 0.901 60 G N 0.679 109.469 108.800 -0.017 0.000 2.166 60 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 60 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 60 G C -0.061 174.772 174.900 -0.111 0.000 0.986 60 G CA 0.066 45.117 45.100 -0.082 0.000 0.683 60 G HN 0.530 nan 8.290 nan 0.000 0.527 61 V N -0.178 119.703 119.914 -0.055 0.000 2.472 61 V HA 0.605 4.725 4.120 0.000 0.000 0.290 61 V C 0.484 176.497 176.094 -0.135 0.000 1.037 61 V CA -0.960 61.325 62.300 -0.025 0.000 0.908 61 V CB 1.236 33.139 31.823 0.134 0.000 0.985 61 V HN 0.298 nan 8.190 nan 0.000 0.454 62 W N 2.945 124.202 121.300 -0.072 0.000 2.238 62 W HA 0.526 5.186 4.660 -0.001 0.000 0.321 62 W C 0.741 177.185 176.519 -0.125 0.000 1.293 62 W CA 0.671 57.975 57.345 -0.070 0.000 1.204 62 W CB 1.114 30.549 29.460 -0.042 0.000 1.167 62 W HN 0.667 nan 8.180 nan 0.000 0.553 63 T N 1.691 116.297 114.554 0.087 0.000 2.665 63 T HA 0.258 4.608 4.350 0.000 0.000 0.303 63 T C -0.377 174.155 174.700 -0.281 0.000 1.334 63 T CA -0.879 61.089 62.100 -0.222 0.000 1.011 63 T CB 0.300 68.969 68.868 -0.330 0.000 1.573 63 T HN 0.472 nan 8.240 nan 0.000 0.492 64 N N 0.357 118.735 118.700 -0.537 0.000 2.322 64 N HA 0.298 5.038 4.740 0.000 0.000 0.270 64 N C 1.285 176.486 175.510 -0.514 0.000 1.286 64 N CA 0.126 52.659 53.050 -0.862 0.000 0.948 64 N CB 0.106 37.426 38.487 -1.945 0.000 1.164 64 N HN 0.361 nan 8.380 nan 0.000 0.551 65 S N -1.441 113.942 115.700 -0.528 0.000 2.359 65 S HA -0.071 4.399 4.470 0.000 0.000 0.224 65 S C 0.644 175.128 174.600 -0.192 0.000 1.035 65 S CA 1.054 59.072 58.200 -0.303 0.000 1.018 65 S CB -0.323 62.736 63.200 -0.235 0.000 0.876 65 S HN 0.509 nan 8.310 nan 0.000 0.448 66 V N -0.800 119.020 119.914 -0.157 0.000 3.036 66 V HA 0.666 4.786 4.120 0.000 0.000 0.288 66 V C -1.919 174.092 176.094 -0.139 0.000 1.407 66 V CA -0.168 62.085 62.300 -0.079 0.000 0.983 66 V CB 1.620 33.461 31.823 0.031 0.000 1.128 66 V HN 0.405 nan 8.190 nan 0.000 0.439 67 A N 3.365 125.998 122.820 -0.312 0.000 2.606 67 A HA 1.080 5.400 4.320 0.000 0.000 0.293 67 A C -0.141 176.828 177.584 -1.024 0.000 1.082 67 A CA 0.089 51.665 52.037 -0.769 0.000 0.685 67 A CB 1.828 20.427 19.000 -0.667 0.000 1.284 67 A HN 2.373 nan 8.150 nan 0.000 0.408 68 G N -0.689 107.068 108.800 -1.737 0.000 2.500 68 G HA2 0.563 4.523 3.960 0.000 0.000 0.299 68 G HA3 0.563 4.523 3.960 0.000 0.000 0.299 68 G C -1.937 172.508 174.900 -0.757 0.000 1.242 68 G CA -0.591 43.922 45.100 -0.977 0.000 0.859 68 G HN 0.982 nan 8.290 nan 0.000 0.481 69 H N 0.667 119.768 119.070 0.051 0.000 2.906 69 H HA 0.492 5.048 4.556 0.000 0.000 0.324 69 H C -2.527 172.915 175.328 0.190 0.000 0.973 69 H CA -1.256 54.884 56.048 0.153 0.000 1.321 69 H CB 2.051 31.873 29.762 0.099 0.000 1.535 69 H HN 0.224 nan 8.280 nan 0.000 0.518 70 P HA -0.036 nan 4.420 nan 0.000 0.266 70 P C -0.244 177.123 177.300 0.111 0.000 1.195 70 P CA -0.129 63.076 63.100 0.175 0.000 0.768 70 P CB 0.844 32.636 31.700 0.154 0.000 0.838 71 Q N 1.273 121.096 119.800 0.038 0.000 2.169 71 Q HA 0.322 4.662 4.340 0.000 0.000 0.234 71 Q C -0.159 175.972 176.000 0.219 0.000 0.980 71 Q CA -1.129 54.687 55.803 0.021 0.000 0.941 71 Q CB 0.255 28.922 28.738 -0.117 0.000 1.199 71 Q HN 0.276 nan 8.270 nan 0.000 0.496 72 L N 1.167 122.681 121.223 0.485 0.000 2.578 72 L HA 0.058 4.398 4.340 0.000 0.000 0.279 72 L C 1.380 178.323 176.870 0.123 0.000 1.227 72 L CA 2.348 57.321 54.840 0.222 0.000 0.900 72 L CB -0.724 41.395 42.059 0.100 0.000 1.144 72 L HN 0.966 nan 8.230 nan 0.000 0.496 73 G N 2.704 111.550 108.800 0.076 0.000 2.205 73 G HA2 -0.292 3.668 3.960 0.000 0.000 0.261 73 G HA3 -0.292 3.668 3.960 0.000 0.000 0.261 73 G C 0.380 175.302 174.900 0.036 0.000 0.980 73 G CA 0.407 45.535 45.100 0.047 0.000 0.632 73 G HN 0.667 nan 8.290 nan 0.000 0.533 74 E N 1.205 121.431 120.200 0.043 0.000 2.175 74 E HA 0.572 4.922 4.350 0.000 0.000 0.278 74 E C 0.868 177.470 176.600 0.004 0.000 0.969 74 E CA 0.012 56.420 56.400 0.013 0.000 0.796 74 E CB 0.844 30.548 29.700 0.006 0.000 1.104 74 E HN 0.454 nan 8.360 nan 0.000 0.395 75 S N 3.002 118.688 115.700 -0.023 0.000 2.593 75 S HA 0.069 4.540 4.470 0.000 0.000 0.269 75 S C 0.776 175.323 174.600 -0.088 0.000 1.334 75 S CA -0.078 58.103 58.200 -0.031 0.000 1.015 75 S CB 0.956 64.135 63.200 -0.035 0.000 0.912 75 S HN 0.726 nan 8.310 nan 0.000 0.541 76 N N 1.303 119.964 118.700 -0.064 0.000 2.061 76 N HA -0.174 4.566 4.740 0.000 0.000 0.193 76 N C 1.447 176.664 175.510 -0.488 0.000 1.030 76 N CA 1.791 54.751 53.050 -0.150 0.000 0.856 76 N CB -0.266 38.278 38.487 0.095 0.000 1.023 76 N HN 0.718 nan 8.380 nan 0.000 0.424 77 E N 0.552 120.504 120.200 -0.413 0.000 2.150 77 E HA -0.120 4.230 4.350 0.000 0.000 0.193 77 E C 1.117 177.476 176.600 -0.402 0.000 0.985 77 E CA 0.823 56.911 56.400 -0.519 0.000 0.814 77 E CB 0.020 29.561 29.700 -0.266 0.000 0.752 77 E HN 0.310 nan 8.360 nan 0.000 0.466 78 D N -0.211 120.024 120.400 -0.277 0.000 2.149 78 D HA -0.020 4.620 4.640 0.000 0.000 0.201 78 D C 1.816 177.955 176.300 -0.268 0.000 0.972 78 D CA 1.181 55.055 54.000 -0.209 0.000 0.835 78 D CB -0.190 40.537 40.800 -0.121 0.000 0.966 78 D HN 0.188 nan 8.370 nan 0.000 0.476 79 A N 0.591 123.195 122.820 -0.360 0.000 1.933 79 A HA -0.136 4.184 4.320 0.000 0.000 0.218 79 A C 2.491 179.620 177.584 -0.757 0.000 1.175 79 A CA 1.137 52.926 52.037 -0.414 0.000 0.628 79 A CB -0.713 18.082 19.000 -0.342 0.000 0.814 79 A HN 0.134 nan 8.150 nan 0.000 0.444 80 V N 0.481 119.703 119.914 -1.153 0.000 2.287 80 V HA -0.302 3.818 4.120 0.000 0.000 0.248 80 V C 2.436 178.325 176.094 -0.343 0.000 1.053 80 V CA 2.082 63.796 62.300 -0.977 0.000 1.027 80 V CB -0.727 30.598 31.823 -0.830 0.000 0.646 80 V HN 0.579 nan 8.190 nan 0.000 0.447 81 I N -0.187 120.215 120.570 -0.279 0.000 2.163 81 I HA -0.325 3.845 4.170 0.000 0.000 0.243 81 I C 2.771 178.850 176.117 -0.063 0.000 1.085 81 I CA 2.252 63.475 61.300 -0.129 0.000 1.347 81 I CB -0.519 37.412 38.000 -0.116 0.000 1.044 81 I HN 0.297 nan 8.210 nan 0.000 0.408 82 R N 0.851 121.307 120.500 -0.075 0.000 2.073 82 R HA -0.165 4.175 4.340 0.000 0.000 0.234 82 R C 2.485 178.834 176.300 0.082 0.000 1.134 82 R CA 1.401 57.499 56.100 -0.003 0.000 0.952 82 R CB -0.071 30.216 30.300 -0.022 0.000 0.850 82 R HN 0.156 nan 8.270 nan 0.000 0.433 83 R N 0.204 120.778 120.500 0.123 0.000 2.115 83 R HA -0.043 4.297 4.340 0.000 0.000 0.226 83 R C 2.308 178.706 176.300 0.164 0.000 1.100 83 R CA 0.975 57.218 56.100 0.238 0.000 0.980 83 R CB -1.181 29.364 30.300 0.409 0.000 0.875 83 R HN 0.371 nan 8.270 nan 0.000 0.445 84 C N 0.213 119.573 119.300 0.101 0.000 2.413 84 C HA -0.076 4.384 4.460 0.000 0.000 0.276 84 C C 2.742 177.752 174.990 0.035 0.000 1.248 84 C CA 0.711 59.760 59.018 0.051 0.000 1.742 84 C CB -0.705 27.055 27.740 0.033 0.000 2.017 84 C HN 0.465 nan 8.230 nan 0.000 0.481 85 R N -1.159 119.373 120.500 0.053 0.000 2.075 85 R HA -0.115 4.225 4.340 0.000 0.000 0.232 85 R C 2.200 178.546 176.300 0.077 0.000 1.126 85 R CA 1.622 57.753 56.100 0.052 0.000 0.963 85 R CB -0.451 29.881 30.300 0.055 0.000 0.858 85 R HN 0.693 nan 8.270 nan 0.000 0.435 86 Y N 1.478 121.777 120.300 -0.000 0.000 2.206 86 Y HA -0.071 4.479 4.550 0.000 0.000 0.292 86 Y C 1.706 177.600 175.900 -0.011 0.000 1.123 86 Y CA 1.404 59.503 58.100 -0.001 0.000 1.142 86 Y CB 0.143 38.609 38.460 0.010 0.000 1.006 86 Y HN -0.003 nan 8.280 nan 0.000 0.518 87 E N -0.426 119.699 120.200 -0.126 0.000 2.122 87 E HA -0.011 4.340 4.350 0.000 0.000 0.190 87 E C 1.579 178.052 176.600 -0.213 0.000 0.977 87 E CA 1.196 57.455 56.400 -0.235 0.000 0.820 87 E CB 0.119 29.783 29.700 -0.060 0.000 0.770 87 E HN 0.450 nan 8.360 nan 0.000 0.462 88 L N -1.196 119.944 121.223 -0.139 0.000 2.920 88 L HA 0.301 4.641 4.340 0.000 0.000 0.257 88 L C 1.155 177.958 176.870 -0.111 0.000 1.150 88 L CA 0.168 54.919 54.840 -0.149 0.000 0.959 88 L CB 0.848 42.828 42.059 -0.132 0.000 1.321 88 L HN 0.210 nan 8.230 nan 0.000 0.555 89 G N 1.458 110.211 108.800 -0.078 0.000 2.187 89 G HA2 -0.275 3.686 3.960 0.000 0.000 0.261 89 G HA3 -0.275 3.686 3.960 0.000 0.000 0.261 89 G C -0.008 174.885 174.900 -0.012 0.000 1.000 89 G CA 0.619 45.694 45.100 -0.042 0.000 0.718 89 G HN 0.198 nan 8.290 nan 0.000 0.519 90 V N 0.052 119.965 119.914 -0.003 0.000 2.581 90 V HA 0.666 4.786 4.120 0.000 0.000 0.303 90 V C -0.141 175.974 176.094 0.035 0.000 1.041 90 V CA -1.100 61.215 62.300 0.024 0.000 0.907 90 V CB 1.788 33.634 31.823 0.039 0.000 0.994 90 V HN 0.252 nan 8.190 nan 0.000 0.442 91 E N 5.500 125.725 120.200 0.043 0.000 2.343 91 E HA 0.492 4.842 4.350 0.000 0.000 0.269 91 E C -0.350 176.287 176.600 0.061 0.000 1.047 91 E CA 0.009 56.434 56.400 0.042 0.000 0.874 91 E CB 1.722 31.444 29.700 0.037 0.000 1.033 91 E HN 0.729 nan 8.360 nan 0.000 0.409 92 I N -2.607 117.997 120.570 0.055 0.000 3.174 92 I HA 0.517 4.687 4.170 0.000 0.000 0.313 92 I C 0.210 176.372 176.117 0.074 0.000 1.155 92 I CA -1.101 60.247 61.300 0.080 0.000 0.977 92 I CB 2.057 40.103 38.000 0.077 0.000 1.248 92 I HN 0.337 nan 8.210 nan 0.000 0.453 93 T N -0.426 114.192 114.554 0.108 0.000 2.816 93 T HA 0.481 4.831 4.350 0.000 0.000 0.282 93 T C -2.573 172.183 174.700 0.094 0.000 0.993 93 T CA -1.530 60.632 62.100 0.104 0.000 0.994 93 T CB 0.319 69.273 68.868 0.143 0.000 1.025 93 T HN 0.492 nan 8.240 nan 0.000 0.529 94 P HA 0.211 nan 4.420 nan 0.000 0.261 94 P C -2.396 174.968 177.300 0.107 0.000 1.183 94 P CA -0.746 62.394 63.100 0.066 0.000 0.761 94 P CB -0.641 31.098 31.700 0.064 0.000 0.785 95 P HA 0.094 nan 4.420 nan 0.000 0.271 95 P C -0.324 177.128 177.300 0.254 0.000 1.216 95 P CA 0.118 63.290 63.100 0.121 0.000 0.771 95 P CB 0.568 32.219 31.700 -0.081 0.000 0.864 96 E N 1.858 122.236 120.200 0.297 0.000 2.204 96 E HA 0.283 4.633 4.350 0.000 0.000 0.276 96 E C -0.652 176.097 176.600 0.249 0.000 0.974 96 E CA -0.700 55.863 56.400 0.272 0.000 0.815 96 E CB 0.888 30.755 29.700 0.279 0.000 1.119 96 E HN 0.291 nan 8.360 nan 0.000 0.393 97 S N 4.374 120.153 115.700 0.132 0.000 2.474 97 S HA 0.197 4.667 4.470 0.000 0.000 0.276 97 S C 0.756 175.296 174.600 -0.100 0.000 1.227 97 S CA -0.473 57.642 58.200 -0.142 0.000 1.050 97 S CB 0.062 63.198 63.200 -0.106 0.000 0.939 97 S HN 0.576 nan 8.310 nan 0.000 0.490 98 I N 2.157 122.636 120.570 -0.152 0.000 4.403 98 I HA 0.501 4.671 4.170 0.000 0.000 0.331 98 I C -0.586 175.524 176.117 -0.012 0.000 1.327 98 I CA -0.383 60.873 61.300 -0.072 0.000 1.175 98 I CB 0.620 38.566 38.000 -0.090 0.000 1.165 98 I HN 0.582 nan 8.210 nan 0.000 0.413 99 Y N 3.740 123.927 120.300 -0.188 0.000 2.632 99 Y HA 0.424 4.974 4.550 0.000 0.000 0.291 99 Y C -2.637 173.213 175.900 -0.084 0.000 1.098 99 Y CA -2.898 55.136 58.100 -0.110 0.000 1.271 99 Y CB 0.591 38.985 38.460 -0.110 0.000 1.120 99 Y HN -0.044 nan 8.280 nan 0.000 0.574 100 P HA -0.039 nan 4.420 nan 0.000 0.226 100 P C 0.561 177.872 177.300 0.019 0.000 1.153 100 P CA 1.413 64.506 63.100 -0.012 0.000 0.777 100 P CB 0.410 32.113 31.700 0.005 0.000 0.794 101 D N -2.045 118.409 120.400 0.090 0.000 2.395 101 D HA -0.009 4.631 4.640 0.000 0.000 0.213 101 D C 0.346 176.604 176.300 -0.072 0.000 1.110 101 D CA -0.759 53.273 54.000 0.053 0.000 0.835 101 D CB -0.724 40.159 40.800 0.139 0.000 0.965 101 D HN 0.018 nan 8.370 nan 0.000 0.505 102 F N 2.703 122.303 119.950 -0.583 0.000 2.607 102 F HA 0.225 4.752 4.527 0.000 0.000 0.374 102 F C 0.403 176.027 175.800 -0.294 0.000 1.104 102 F CA -0.111 57.409 58.000 -0.801 0.000 1.296 102 F CB 0.477 38.800 39.000 -1.128 0.000 1.085 102 F HN -0.218 nan 8.300 nan 0.000 0.584 103 R N 4.734 124.689 120.500 -0.909 0.000 2.686 103 R HA 0.477 4.817 4.340 0.000 0.000 0.283 103 R C -2.195 173.592 176.300 -0.855 0.000 0.978 103 R CA -0.806 54.883 56.100 -0.685 0.000 0.897 103 R CB 1.450 31.565 30.300 -0.307 0.000 1.192 103 R HN 0.677 nan 8.270 nan 0.000 0.457 104 Y N 3.040 122.934 120.300 -0.676 0.000 2.362 104 Y HA 0.474 5.024 4.550 -0.000 0.000 0.326 104 Y C -1.675 174.117 175.900 -0.180 0.000 1.083 104 Y CA -0.791 57.035 58.100 -0.457 0.000 1.073 104 Y CB 1.284 39.490 38.460 -0.424 0.000 1.211 104 Y HN 0.562 nan 8.280 nan 0.000 0.433 105 R N 4.831 125.048 120.500 -0.472 0.000 2.561 105 R HA 0.939 5.280 4.340 0.000 0.000 0.297 105 R C -1.929 174.113 176.300 -0.431 0.000 0.969 105 R CA -0.635 55.207 56.100 -0.430 0.000 0.879 105 R CB 1.478 31.667 30.300 -0.186 0.000 1.178 105 R HN 0.900 nan 8.270 nan 0.000 0.445 106 A N 2.240 124.858 122.820 -0.337 0.000 2.594 106 A HA 0.458 4.778 4.320 0.000 0.000 0.296 106 A C -1.334 176.399 177.584 0.249 0.000 1.056 106 A CA -0.681 51.358 52.037 0.003 0.000 0.693 106 A CB 1.970 21.014 19.000 0.074 0.000 1.278 106 A HN 0.559 nan 8.150 nan 0.000 0.408 107 T N 2.299 116.985 114.554 0.219 0.000 2.795 107 T HA 0.522 4.872 4.350 0.000 0.000 0.282 107 T C -0.169 174.492 174.700 -0.065 0.000 0.980 107 T CA -0.301 61.830 62.100 0.052 0.000 1.012 107 T CB 1.066 69.941 68.868 0.012 0.000 0.936 107 T HN 0.805 nan 8.240 nan 0.000 0.457 108 D N 2.893 122.946 120.400 -0.577 0.000 2.411 108 D HA 0.187 4.827 4.640 0.000 0.000 0.251 108 D C -1.853 174.184 176.300 -0.439 0.000 1.201 108 D CA -2.108 51.268 54.000 -1.040 0.000 0.996 108 D CB 0.637 40.374 40.800 -1.772 0.000 1.101 108 D HN 0.102 nan 8.370 nan 0.000 0.504 109 P HA -0.050 nan 4.420 nan 0.000 0.226 109 P C 0.684 177.905 177.300 -0.132 0.000 1.146 109 P CA 1.312 64.325 63.100 -0.146 0.000 0.773 109 P CB 0.058 31.702 31.700 -0.093 0.000 0.772 110 S N -3.573 112.020 115.700 -0.178 0.000 2.629 110 S HA 0.474 4.944 4.470 0.000 0.000 0.236 110 S C 1.426 175.959 174.600 -0.112 0.000 1.010 110 S CA 0.249 58.378 58.200 -0.119 0.000 0.981 110 S CB -0.163 62.974 63.200 -0.105 0.000 0.919 110 S HN 0.235 nan 8.310 nan 0.000 0.514 111 G N 1.390 110.109 108.800 -0.136 0.000 2.213 111 G HA2 -0.172 3.788 3.960 0.000 0.000 0.226 111 G HA3 -0.172 3.788 3.960 0.000 0.000 0.226 111 G C -0.060 174.769 174.900 -0.119 0.000 0.992 111 G CA -0.127 44.912 45.100 -0.103 0.000 0.632 111 G HN 0.455 nan 8.290 nan 0.000 0.511 112 I N 2.018 122.482 120.570 -0.176 0.000 2.533 112 I HA 0.333 4.503 4.170 0.000 0.000 0.284 112 I C 0.910 176.947 176.117 -0.132 0.000 1.109 112 I CA -0.356 60.855 61.300 -0.148 0.000 1.412 112 I CB 0.953 38.850 38.000 -0.170 0.000 1.396 112 I HN -0.066 nan 8.210 nan 0.000 0.543 113 V N 6.811 126.716 119.914 -0.016 0.000 2.472 113 V HA 0.343 4.463 4.120 0.000 0.000 0.290 113 V C 0.300 176.515 176.094 0.201 0.000 1.037 113 V CA -0.787 61.549 62.300 0.060 0.000 0.908 113 V CB 1.956 33.796 31.823 0.028 0.000 0.985 113 V HN 0.599 nan 8.190 nan 0.000 0.454 114 E N 3.299 123.669 120.200 0.282 0.000 2.183 114 E HA 0.436 4.787 4.350 0.000 0.000 0.271 114 E C -1.034 175.575 176.600 0.014 0.000 0.919 114 E CA -0.503 56.084 56.400 0.312 0.000 0.781 114 E CB 2.072 32.056 29.700 0.474 0.000 1.140 114 E HN 0.613 nan 8.360 nan 0.000 0.402 115 N N 2.580 121.282 118.700 0.003 0.000 2.621 115 N HA 0.176 4.916 4.740 0.000 0.000 0.271 115 N C -1.580 173.769 175.510 -0.268 0.000 1.181 115 N CA -0.066 52.907 53.050 -0.129 0.000 0.805 115 N CB 0.812 39.269 38.487 -0.051 0.000 1.351 115 N HN 0.342 nan 8.380 nan 0.000 0.539 116 E N 0.547 120.598 120.200 -0.247 0.000 2.383 116 E HA 0.441 4.791 4.350 0.000 0.000 0.275 116 E C -0.994 175.483 176.600 -0.205 0.000 0.918 116 E CA -1.013 55.209 56.400 -0.296 0.000 0.764 116 E CB 2.494 32.052 29.700 -0.236 0.000 1.252 116 E HN 0.097 nan 8.360 nan 0.000 0.449 117 V N 1.545 121.361 119.914 -0.162 0.000 2.368 117 V HA 0.178 4.298 4.120 0.000 0.000 0.266 117 V C -0.500 175.559 176.094 -0.059 0.000 1.045 117 V CA -0.444 61.790 62.300 -0.111 0.000 0.899 117 V CB 0.744 32.536 31.823 -0.053 0.000 1.006 117 V HN 0.769 nan 8.190 nan 0.000 0.470 118 C N 9.086 128.352 119.300 -0.057 0.000 3.188 118 C HA 0.469 4.929 4.460 0.000 0.000 0.230 118 C C -2.313 172.753 174.990 0.126 0.000 1.239 118 C CA -2.081 56.969 59.018 0.053 0.000 1.494 118 C CB 0.275 28.051 27.740 0.060 0.000 1.798 118 C HN 0.714 nan 8.230 nan 0.000 0.458 119 P HA 0.115 nan 4.420 nan 0.000 0.265 119 P C -0.419 176.855 177.300 -0.043 0.000 1.187 119 P CA 0.674 63.766 63.100 -0.014 0.000 0.766 119 P CB 0.823 32.527 31.700 0.006 0.000 0.820 120 V N 3.730 123.508 119.914 -0.227 0.000 2.581 120 V HA 0.481 4.602 4.120 0.000 0.000 0.303 120 V C 0.129 175.994 176.094 -0.382 0.000 1.041 120 V CA -0.273 61.981 62.300 -0.077 0.000 0.907 120 V CB 0.872 32.724 31.823 0.048 0.000 0.994 120 V HN 0.369 nan 8.190 nan 0.000 0.442 121 F N 1.184 121.252 119.950 0.197 0.000 2.631 121 F HA 0.901 5.428 4.527 0.000 0.000 0.328 121 F C 0.314 176.183 175.800 0.115 0.000 1.067 121 F CA -0.786 57.289 58.000 0.125 0.000 0.969 121 F CB 1.996 41.055 39.000 0.097 0.000 1.332 121 F HN 0.610 nan 8.300 nan 0.000 0.490 122 A N 0.603 123.515 122.820 0.154 0.000 2.435 122 A HA 0.999 5.319 4.320 0.000 0.000 0.304 122 A C -1.408 176.035 177.584 -0.234 0.000 1.064 122 A CA -0.297 51.650 52.037 -0.149 0.000 0.727 122 A CB 1.554 20.153 19.000 -0.668 0.000 1.284 122 A HN 1.368 nan 8.150 nan 0.000 0.415 123 A N 1.235 123.957 122.820 -0.163 0.000 2.599 123 A HA 0.830 5.150 4.320 0.000 0.000 0.290 123 A C -1.231 176.544 177.584 0.319 0.000 1.101 123 A CA -0.805 51.300 52.037 0.113 0.000 0.674 123 A CB 1.087 20.171 19.000 0.139 0.000 1.277 123 A HN 0.706 nan 8.150 nan 0.000 0.419 124 R N 0.993 121.726 120.500 0.389 0.000 2.474 124 R HA 0.561 4.901 4.340 0.000 0.000 0.295 124 R C -0.238 176.207 176.300 0.242 0.000 0.980 124 R CA -0.097 56.220 56.100 0.361 0.000 0.934 124 R CB 1.392 31.871 30.300 0.298 0.000 1.101 124 R HN 0.947 nan 8.270 nan 0.000 0.469 125 T N -1.776 112.923 114.554 0.240 0.000 2.897 125 T HA 0.179 4.529 4.350 0.000 0.000 0.294 125 T C 1.097 175.869 174.700 0.120 0.000 1.004 125 T CA -0.497 61.713 62.100 0.183 0.000 1.106 125 T CB 1.122 70.137 68.868 0.245 0.000 0.949 125 T HN 0.672 nan 8.240 nan 0.000 0.520 126 T N -1.735 112.874 114.554 0.091 0.000 3.040 126 T HA 0.387 4.737 4.350 0.000 0.000 0.266 126 T C 0.565 175.293 174.700 0.047 0.000 1.005 126 T CA 0.015 62.151 62.100 0.061 0.000 0.906 126 T CB -0.240 68.661 68.868 0.054 0.000 1.082 126 T HN 0.935 nan 8.240 nan 0.000 0.531 127 S N 0.284 116.018 115.700 0.057 0.000 2.685 127 S HA 0.844 5.315 4.470 0.000 0.000 0.282 127 S C -0.230 174.407 174.600 0.061 0.000 1.159 127 S CA -0.750 57.477 58.200 0.046 0.000 0.833 127 S CB 1.199 64.423 63.200 0.039 0.000 1.151 127 S HN 0.601 nan 8.310 nan 0.000 0.485 128 A N 0.821 123.672 122.820 0.053 0.000 2.406 128 A HA 0.550 4.870 4.320 0.000 0.000 0.243 128 A C 0.219 177.844 177.584 0.067 0.000 1.082 128 A CA -0.512 51.567 52.037 0.070 0.000 0.786 128 A CB -0.474 18.559 19.000 0.055 0.000 1.029 128 A HN 0.802 nan 8.150 nan 0.000 0.495 129 L N 0.439 121.710 121.223 0.080 0.000 2.417 129 L HA 0.335 4.676 4.340 0.000 0.000 0.268 129 L C 0.264 177.117 176.870 -0.028 0.000 1.158 129 L CA -0.057 54.780 54.840 -0.005 0.000 0.819 129 L CB 0.511 42.502 42.059 -0.113 0.000 1.112 129 L HN 0.757 nan 8.230 nan 0.000 0.458 130 Q N 2.858 122.621 119.800 -0.062 0.000 2.771 130 Q HA 0.358 4.698 4.340 0.000 0.000 0.247 130 Q C -0.789 175.147 176.000 -0.107 0.000 0.986 130 Q CA -0.284 55.483 55.803 -0.060 0.000 0.713 130 Q CB 0.635 29.353 28.738 -0.033 0.000 1.241 130 Q HN 0.329 nan 8.270 nan 0.000 0.488 131 I N 2.059 122.548 120.570 -0.135 0.000 2.752 131 I HA -0.021 4.149 4.170 0.000 0.000 0.289 131 I C 0.541 176.573 176.117 -0.142 0.000 1.197 131 I CA 0.273 61.472 61.300 -0.169 0.000 1.432 131 I CB 0.243 38.152 38.000 -0.151 0.000 1.359 131 I HN 0.553 nan 8.210 nan 0.000 0.571 132 N N 6.042 124.626 118.700 -0.193 0.000 2.462 132 N HA 0.018 4.759 4.740 0.000 0.000 0.242 132 N C 0.800 176.210 175.510 -0.166 0.000 1.010 132 N CA -0.408 52.509 53.050 -0.222 0.000 0.939 132 N CB 0.757 38.993 38.487 -0.418 0.000 1.127 132 N HN 0.470 nan 8.380 nan 0.000 0.509 133 D N 2.342 122.677 120.400 -0.108 0.000 2.310 133 D HA -0.142 4.498 4.640 0.000 0.000 0.212 133 D C 0.105 176.364 176.300 -0.068 0.000 0.965 133 D CA 0.801 54.757 54.000 -0.074 0.000 0.879 133 D CB 0.154 40.928 40.800 -0.044 0.000 0.921 133 D HN 0.403 nan 8.370 nan 0.000 0.510 134 D N 0.318 120.671 120.400 -0.078 0.000 2.348 134 D HA -0.069 4.571 4.640 0.000 0.000 0.216 134 D C 1.476 177.754 176.300 -0.037 0.000 0.970 134 D CA 0.640 54.617 54.000 -0.038 0.000 0.889 134 D CB 0.238 41.036 40.800 -0.002 0.000 0.912 134 D HN 0.387 nan 8.370 nan 0.000 0.524 135 E N -0.349 119.798 120.200 -0.089 0.000 2.391 135 E HA 0.134 4.485 4.350 0.000 0.000 0.206 135 E C 0.126 176.677 176.600 -0.081 0.000 0.851 135 E CA 0.248 56.607 56.400 -0.069 0.000 1.059 135 E CB 1.783 31.413 29.700 -0.117 0.000 1.065 135 E HN -0.014 nan 8.360 nan 0.000 0.512 136 V N 3.081 122.930 119.914 -0.108 0.000 2.577 136 V HA 0.204 4.324 4.120 0.000 0.000 0.303 136 V C 0.713 176.744 176.094 -0.105 0.000 1.042 136 V CA -0.282 61.947 62.300 -0.119 0.000 0.872 136 V CB 1.679 33.422 31.823 -0.133 0.000 0.998 136 V HN 0.179 nan 8.190 nan 0.000 0.423 137 M N 0.622 120.137 119.600 -0.140 0.000 2.414 137 M HA 0.545 5.025 4.480 0.000 0.000 0.251 137 M C -0.070 176.159 176.300 -0.119 0.000 1.116 137 M CA 0.765 55.993 55.300 -0.121 0.000 1.056 137 M CB 0.696 33.212 32.600 -0.141 0.000 1.388 137 M HN 0.558 nan 8.290 nan 0.000 0.487 138 D N 0.016 120.317 120.400 -0.165 0.000 2.694 138 D HA 0.409 5.050 4.640 0.000 0.000 0.260 138 D C -1.936 174.368 176.300 0.006 0.000 1.250 138 D CA -0.284 53.657 54.000 -0.099 0.000 0.763 138 D CB 1.609 42.284 40.800 -0.207 0.000 1.311 138 D HN 0.301 nan 8.370 nan 0.000 0.420 139 Y N -0.442 119.881 120.300 0.039 0.000 2.689 139 Y HA 0.736 5.286 4.550 0.000 0.000 0.333 139 Y C -1.805 174.178 175.900 0.139 0.000 1.208 139 Y CA -0.855 57.302 58.100 0.095 0.000 1.055 139 Y CB 1.221 39.599 38.460 -0.137 0.000 1.304 139 Y HN 0.286 nan 8.280 nan 0.000 0.455 140 Q N 0.733 120.557 119.800 0.041 0.000 2.353 140 Q HA 0.421 4.761 4.340 0.000 0.000 0.275 140 Q C -2.475 173.460 176.000 -0.109 0.000 1.029 140 Q CA -0.620 55.108 55.803 -0.125 0.000 0.848 140 Q CB 1.863 30.527 28.738 -0.125 0.000 1.390 140 Q HN 0.759 nan 8.270 nan 0.000 0.401 141 W N 2.911 124.259 121.300 0.080 0.000 2.331 141 W HA 0.615 5.275 4.660 0.001 0.000 0.306 141 W C -0.522 176.006 176.519 0.015 0.000 1.162 141 W CA -0.251 57.136 57.345 0.069 0.000 1.232 141 W CB 1.008 30.522 29.460 0.091 0.000 1.235 141 W HN 0.498 nan 8.180 nan 0.000 0.479 142 C N 2.060 121.505 119.300 0.241 0.000 3.080 142 C HA 0.349 4.809 4.460 0.000 0.000 0.307 142 C C -0.428 174.638 174.990 0.126 0.000 1.311 142 C CA -1.063 58.026 59.018 0.117 0.000 1.533 142 C CB 1.788 29.539 27.740 0.018 0.000 1.970 142 C HN 0.444 nan 8.230 nan 0.000 0.467 143 D N 1.477 121.923 120.400 0.078 0.000 2.351 143 D HA 0.176 4.816 4.640 0.000 0.000 0.251 143 D C 0.870 177.199 176.300 0.048 0.000 1.137 143 D CA -0.237 53.807 54.000 0.074 0.000 0.879 143 D CB 1.046 41.869 40.800 0.038 0.000 1.181 143 D HN 0.461 nan 8.370 nan 0.000 0.448 144 L N 4.033 125.316 121.223 0.101 0.000 2.043 144 L HA -0.243 4.097 4.340 0.000 0.000 0.212 144 L C 2.043 178.881 176.870 -0.054 0.000 1.075 144 L CA 2.140 57.031 54.840 0.085 0.000 0.752 144 L CB -0.731 41.443 42.059 0.191 0.000 0.891 144 L HN 0.502 nan 8.230 nan 0.000 0.432 145 A N -0.716 122.040 122.820 -0.106 0.000 1.892 145 A HA -0.269 4.052 4.320 0.000 0.000 0.218 145 A C 2.007 179.319 177.584 -0.452 0.000 1.188 145 A CA 2.104 53.961 52.037 -0.301 0.000 0.631 145 A CB -0.945 17.909 19.000 -0.244 0.000 0.822 145 A HN 0.582 nan 8.150 nan 0.000 0.447 146 D N -0.335 119.939 120.400 -0.209 0.000 2.117 146 D HA -0.100 4.541 4.640 0.000 0.000 0.197 146 D C 2.077 178.309 176.300 -0.115 0.000 0.987 146 D CA 1.487 55.420 54.000 -0.112 0.000 0.829 146 D CB -0.588 40.191 40.800 -0.034 0.000 0.961 146 D HN 0.234 nan 8.370 nan 0.000 0.460 147 V N 1.162 121.001 119.914 -0.124 0.000 2.343 147 V HA -0.206 3.914 4.120 0.000 0.000 0.247 147 V C 2.609 178.575 176.094 -0.213 0.000 1.051 147 V CA 1.131 63.332 62.300 -0.166 0.000 1.036 147 V CB -0.451 31.303 31.823 -0.114 0.000 0.654 147 V HN 0.184 nan 8.190 nan 0.000 0.451 148 L N -0.982 120.132 121.223 -0.182 0.000 2.093 148 L HA -0.153 4.187 4.340 0.000 0.000 0.208 148 L C 2.459 179.281 176.870 -0.079 0.000 1.085 148 L CA 1.657 56.400 54.840 -0.162 0.000 0.755 148 L CB -0.811 41.154 42.059 -0.156 0.000 0.904 148 L HN 0.426 nan 8.230 nan 0.000 0.435 149 H N -0.660 118.357 119.070 -0.088 0.000 2.353 149 H HA -0.118 4.438 4.556 0.000 0.000 0.300 149 H C 2.320 177.599 175.328 -0.081 0.000 1.090 149 H CA 0.686 56.692 56.048 -0.069 0.000 1.327 149 H CB -0.087 29.648 29.762 -0.046 0.000 1.383 149 H HN 0.391 nan 8.280 nan 0.000 0.508 150 G N 0.564 109.377 108.800 0.021 0.000 2.422 150 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 150 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 150 G C 1.660 176.528 174.900 -0.053 0.000 1.146 150 G CA 0.692 45.795 45.100 0.005 0.000 0.769 150 G HN 0.280 nan 8.290 nan 0.000 0.547 151 I N 0.890 121.287 120.570 -0.288 0.000 2.226 151 I HA -0.123 4.047 4.170 0.000 0.000 0.245 151 I C 2.204 178.259 176.117 -0.102 0.000 1.100 151 I CA 1.147 62.245 61.300 -0.337 0.000 1.374 151 I CB -0.059 37.692 38.000 -0.414 0.000 1.057 151 I HN 0.038 nan 8.210 nan 0.000 0.413 152 D N 0.770 121.135 120.400 -0.057 0.000 2.144 152 D HA -0.123 4.517 4.640 0.000 0.000 0.200 152 D C 2.196 178.495 176.300 -0.002 0.000 0.978 152 D CA 1.464 55.457 54.000 -0.012 0.000 0.833 152 D CB -0.088 40.719 40.800 0.012 0.000 0.961 152 D HN 0.368 nan 8.370 nan 0.000 0.470 153 A N 0.154 122.969 122.820 -0.008 0.000 1.898 153 A HA -0.018 4.302 4.320 0.000 0.000 0.214 153 A C 1.444 179.001 177.584 -0.045 0.000 1.183 153 A CA 1.633 53.667 52.037 -0.005 0.000 0.622 153 A CB -0.088 18.909 19.000 -0.004 0.000 0.824 153 A HN 0.276 nan 8.150 nan 0.000 0.444 154 T N -3.899 110.544 114.554 -0.186 0.000 3.542 154 T HA 0.401 4.751 4.350 0.000 0.000 0.276 154 T C -2.119 172.159 174.700 -0.705 0.000 1.412 154 T CA -0.974 60.699 62.100 -0.712 0.000 1.664 154 T CB 1.348 69.612 68.868 -1.006 0.000 0.863 154 T HN 0.150 nan 8.240 nan 0.000 0.661 155 P HA -0.073 nan 4.420 nan 0.000 0.220 155 P C 1.660 178.971 177.300 0.019 0.000 1.148 155 P CA 0.823 63.919 63.100 -0.006 0.000 0.803 155 P CB -0.232 31.500 31.700 0.052 0.000 0.782 156 W N -0.276 121.099 121.300 0.125 0.000 2.611 156 W HA 0.287 4.947 4.660 -0.000 0.000 0.251 156 W C 1.158 177.666 176.519 -0.018 0.000 1.265 156 W CA 0.439 57.824 57.345 0.067 0.000 1.295 156 W CB -1.474 28.015 29.460 0.048 0.000 1.129 156 W HN -0.061 nan 8.180 nan 0.000 0.630 157 A N -0.022 122.540 122.820 -0.430 0.000 2.275 157 A HA 0.309 4.630 4.320 0.000 0.000 0.212 157 A C -0.093 177.073 177.584 -0.696 0.000 1.201 157 A CA 0.121 51.820 52.037 -0.563 0.000 0.843 157 A CB -0.574 17.756 19.000 -1.118 0.000 0.873 157 A HN 0.140 nan 8.150 nan 0.000 0.492 158 F N -0.804 119.094 119.950 -0.087 0.000 2.579 158 F HA 0.479 5.007 4.527 0.001 0.000 0.324 158 F C 0.933 176.604 175.800 -0.214 0.000 1.058 158 F CA -0.867 57.053 58.000 -0.132 0.000 0.944 158 F CB 1.286 40.169 39.000 -0.195 0.000 1.245 158 F HN -0.029 nan 8.300 nan 0.000 0.477 159 S N 1.773 117.308 115.700 -0.276 0.000 2.552 159 S HA 0.095 4.565 4.470 0.000 0.000 0.289 159 S C -1.915 172.306 174.600 -0.631 0.000 1.304 159 S CA -0.816 56.919 58.200 -0.775 0.000 1.063 159 S CB 0.824 62.865 63.200 -1.933 0.000 0.848 159 S HN 0.406 nan 8.310 nan 0.000 0.499 160 P HA -0.039 nan 4.420 nan 0.000 0.218 160 P C 1.239 178.488 177.300 -0.085 0.000 1.149 160 P CA 1.349 64.418 63.100 -0.052 0.000 0.817 160 P CB -0.195 31.637 31.700 0.220 0.000 0.785 161 W N -0.654 120.448 121.300 -0.329 0.000 2.388 161 W HA -0.048 4.612 4.660 0.000 0.000 0.294 161 W C 2.156 178.521 176.519 -0.257 0.000 1.212 161 W CA 0.792 57.865 57.345 -0.453 0.000 1.271 161 W CB -1.685 27.212 29.460 -0.939 0.000 1.126 161 W HN -0.165 nan 8.180 nan 0.000 0.535 162 M N 1.120 120.359 119.600 -0.602 0.000 2.117 162 M HA -0.193 4.287 4.480 0.000 0.000 0.262 162 M C 1.715 178.005 176.300 -0.016 0.000 1.065 162 M CA 2.268 57.407 55.300 -0.269 0.000 1.114 162 M CB -0.460 31.827 32.600 -0.521 0.000 1.361 162 M HN 0.033 nan 8.290 nan 0.000 0.408 163 V N 1.075 120.925 119.914 -0.106 0.000 2.295 163 V HA -0.296 3.824 4.120 0.000 0.000 0.246 163 V C 2.623 178.719 176.094 0.005 0.000 1.049 163 V CA 1.561 63.834 62.300 -0.045 0.000 1.024 163 V CB -0.716 31.098 31.823 -0.015 0.000 0.648 163 V HN 0.522 nan 8.190 nan 0.000 0.447 164 M N -0.417 119.208 119.600 0.041 0.000 2.108 164 M HA -0.205 4.275 4.480 0.000 0.000 0.261 164 M C 2.218 178.520 176.300 0.003 0.000 1.066 164 M CA 1.724 57.084 55.300 0.099 0.000 1.107 164 M CB -1.310 31.459 32.600 0.281 0.000 1.356 164 M HN 0.430 nan 8.290 nan 0.000 0.406 165 Q N -0.488 119.233 119.800 -0.131 0.000 2.123 165 Q HA 0.016 4.356 4.340 0.000 0.000 0.199 165 Q C 2.110 178.011 176.000 -0.165 0.000 0.966 165 Q CA 1.530 57.249 55.803 -0.141 0.000 0.845 165 Q CB -0.271 28.414 28.738 -0.089 0.000 0.907 165 Q HN 0.579 nan 8.270 nan 0.000 0.439 166 A N 0.708 123.444 122.820 -0.141 0.000 2.119 166 A HA -0.092 4.229 4.320 0.000 0.000 0.217 166 A C 2.010 179.485 177.584 -0.181 0.000 1.153 166 A CA 1.442 53.319 52.037 -0.266 0.000 0.692 166 A CB -0.415 18.493 19.000 -0.154 0.000 0.799 166 A HN 0.449 nan 8.150 nan 0.000 0.458 167 T N -1.931 112.560 114.554 -0.105 0.000 3.081 167 T HA 0.062 4.412 4.350 0.000 0.000 0.250 167 T C 0.703 175.342 174.700 -0.102 0.000 1.100 167 T CA -0.074 61.978 62.100 -0.080 0.000 1.038 167 T CB -0.428 68.426 68.868 -0.022 0.000 0.962 167 T HN 0.428 nan 8.240 nan 0.000 0.516 168 N N 1.874 120.480 118.700 -0.156 0.000 2.475 168 N HA 0.057 4.798 4.740 0.000 0.000 0.267 168 N C 1.228 176.571 175.510 -0.278 0.000 1.169 168 N CA -0.195 52.696 53.050 -0.267 0.000 0.947 168 N CB 0.864 38.992 38.487 -0.599 0.000 1.061 168 N HN 0.223 nan 8.380 nan 0.000 0.466 169 R N 2.947 123.316 120.500 -0.219 0.000 2.073 169 R HA -0.196 4.144 4.340 0.000 0.000 0.234 169 R C 1.240 177.423 176.300 -0.195 0.000 1.134 169 R CA 1.752 57.749 56.100 -0.171 0.000 0.952 169 R CB -0.034 30.192 30.300 -0.123 0.000 0.850 169 R HN 0.673 nan 8.270 nan 0.000 0.433 170 E N -0.129 119.929 120.200 -0.237 0.000 2.107 170 E HA -0.042 4.308 4.350 0.000 0.000 0.191 170 E C 1.678 178.141 176.600 -0.229 0.000 0.982 170 E CA 1.234 57.513 56.400 -0.202 0.000 0.809 170 E CB -0.055 29.536 29.700 -0.182 0.000 0.756 170 E HN 0.439 nan 8.360 nan 0.000 0.459 171 A N 0.939 123.558 122.820 -0.334 0.000 1.902 171 A HA -0.221 4.099 4.320 0.000 0.000 0.217 171 A C 2.218 179.626 177.584 -0.294 0.000 1.181 171 A CA 1.790 53.641 52.037 -0.310 0.000 0.623 171 A CB -0.600 18.181 19.000 -0.365 0.000 0.818 171 A HN 0.239 nan 8.150 nan 0.000 0.443 172 R N -0.600 119.727 120.500 -0.288 0.000 2.096 172 R HA -0.177 4.163 4.340 0.000 0.000 0.235 172 R C 1.978 178.170 176.300 -0.179 0.000 1.127 172 R CA 1.877 57.824 56.100 -0.255 0.000 0.968 172 R CB -0.188 29.985 30.300 -0.212 0.000 0.861 172 R HN 0.329 nan 8.270 nan 0.000 0.440 173 K N 0.001 120.310 120.400 -0.151 0.000 2.147 173 K HA -0.060 4.260 4.320 0.000 0.000 0.205 173 K C 2.120 178.666 176.600 -0.090 0.000 1.049 173 K CA 1.152 57.374 56.287 -0.109 0.000 0.936 173 K CB 0.079 32.522 32.500 -0.095 0.000 0.722 173 K HN 0.050 nan 8.250 nan 0.000 0.446 174 R N 0.204 120.648 120.500 -0.094 0.000 2.073 174 R HA 0.037 4.377 4.340 0.000 0.000 0.229 174 R C 2.215 178.509 176.300 -0.011 0.000 1.120 174 R CA 0.994 57.080 56.100 -0.023 0.000 0.967 174 R CB -0.953 29.335 30.300 -0.020 0.000 0.862 174 R HN 0.235 nan 8.270 nan 0.000 0.436 175 L N 0.508 121.656 121.223 -0.125 0.000 2.013 175 L HA -0.219 4.121 4.340 0.000 0.000 0.212 175 L C 2.316 179.110 176.870 -0.127 0.000 1.073 175 L CA 1.640 56.418 54.840 -0.103 0.000 0.753 175 L CB -0.698 41.297 42.059 -0.105 0.000 0.890 175 L HN 0.111 nan 8.230 nan 0.000 0.432 176 S N 0.168 115.814 115.700 -0.090 0.000 2.365 176 S HA -0.239 4.232 4.470 0.000 0.000 0.225 176 S C 2.189 176.724 174.600 -0.109 0.000 1.039 176 S CA 1.383 59.536 58.200 -0.079 0.000 1.033 176 S CB -0.461 62.694 63.200 -0.074 0.000 0.887 176 S HN 0.527 nan 8.310 nan 0.000 0.447 177 A N 0.231 122.988 122.820 -0.106 0.000 2.070 177 A HA 0.007 4.327 4.320 0.000 0.000 0.220 177 A C 1.614 179.028 177.584 -0.283 0.000 1.159 177 A CA 1.084 53.025 52.037 -0.159 0.000 0.656 177 A CB -0.685 18.231 19.000 -0.140 0.000 0.800 177 A HN 0.483 nan 8.150 nan 0.000 0.453 178 F N 0.331 119.990 119.950 -0.486 0.000 2.797 178 F HA 0.008 4.535 4.527 0.000 0.000 0.302 178 F C 2.406 177.862 175.800 -0.573 0.000 1.130 178 F CA 1.322 58.903 58.000 -0.699 0.000 1.387 178 F CB -0.017 38.159 39.000 -1.373 0.000 1.107 178 F HN 0.324 nan 8.300 nan 0.000 0.577 179 T N -2.829 111.598 114.554 -0.212 0.000 3.113 179 T HA -0.061 4.289 4.350 0.000 0.000 0.256 179 T C 0.944 175.635 174.700 -0.015 0.000 1.131 179 T CA -0.142 61.957 62.100 -0.001 0.000 1.074 179 T CB -0.263 68.634 68.868 0.049 0.000 0.944 179 T HN 0.270 nan 8.240 nan 0.000 0.516 180 Q N 1.103 120.849 119.800 -0.090 0.000 2.364 180 Q HA 0.245 4.585 4.340 0.000 0.000 0.267 180 Q C -0.416 175.552 176.000 -0.053 0.000 0.999 180 Q CA -0.440 55.314 55.803 -0.080 0.000 0.886 180 Q CB 0.561 29.224 28.738 -0.125 0.000 1.243 180 Q HN 0.561 nan 8.270 nan 0.000 0.415 181 L N 3.910 125.111 121.223 -0.037 0.000 2.416 181 L HA 0.259 4.600 4.340 0.000 0.000 0.272 181 L C -0.675 176.171 176.870 -0.040 0.000 1.161 181 L CA 0.418 55.242 54.840 -0.026 0.000 0.845 181 L CB 0.425 42.471 42.059 -0.023 0.000 1.119 181 L HN 0.572 nan 8.230 nan 0.000 0.464 182 K N 5.261 125.642 120.400 -0.032 0.000 2.427 182 K HA 0.515 4.835 4.320 0.000 0.000 0.252 182 K C -1.230 175.355 176.600 -0.025 0.000 0.931 182 K CA -0.722 55.543 56.287 -0.038 0.000 0.793 182 K CB 1.812 34.283 32.500 -0.049 0.000 1.211 182 K HN 0.578 nan 8.250 nan 0.000 0.426 183 L N 0.000 121.208 121.223 -0.026 0.000 2.949 183 L HA 0.000 4.340 4.340 0.000 0.000 0.249 183 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 183 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502