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 3bn9_1_E DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQGIS SYLAWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFAVYYcQQ HGNLPYTFGD DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 1 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 2 I N 1.725 122.283 120.570 -0.020 0.000 2.529 2 I HA 0.074 4.250 4.170 0.010 0.000 0.284 2 I C 0.222 176.340 176.117 0.002 0.000 1.082 2 I CA -0.349 60.945 61.300 -0.010 0.000 1.406 2 I CB 0.598 38.587 38.000 -0.018 0.000 1.405 2 I HN 0.013 nan 8.210 nan 0.000 0.548 3 Q N 6.822 126.631 119.800 0.015 0.000 2.314 3 Q HA 0.477 4.823 4.340 0.010 0.000 0.259 3 Q C -0.687 175.335 176.000 0.036 0.000 0.951 3 Q CA -0.697 55.123 55.803 0.028 0.000 0.909 3 Q CB 2.038 30.796 28.738 0.032 0.000 1.236 3 Q HN 0.432 nan 8.270 nan 0.000 0.444 4 M N 1.624 121.250 119.600 0.044 0.000 2.264 4 M HA 0.443 4.929 4.480 0.010 0.000 0.352 4 M C -0.131 176.217 176.300 0.080 0.000 1.173 4 M CA -0.366 54.965 55.300 0.052 0.000 1.075 4 M CB 1.116 33.735 32.600 0.033 0.000 1.621 4 M HN 0.278 nan 8.290 nan 0.000 0.457 5 T N 3.295 117.902 114.554 0.088 0.000 2.840 5 T HA 0.466 4.822 4.350 0.010 0.000 0.287 5 T C -0.389 174.386 174.700 0.126 0.000 0.991 5 T CA -0.587 61.574 62.100 0.100 0.000 0.964 5 T CB 1.663 70.582 68.868 0.084 0.000 0.954 5 T HN 0.512 nan 8.240 nan 0.000 0.438 6 Q N 1.732 121.618 119.800 0.143 0.000 2.274 6 Q HA 0.744 5.090 4.340 0.010 0.000 0.260 6 Q C -0.518 175.570 176.000 0.146 0.000 0.974 6 Q CA -0.785 55.125 55.803 0.179 0.000 0.876 6 Q CB 1.964 30.830 28.738 0.213 0.000 1.297 6 Q HN 0.779 nan 8.270 nan 0.000 0.446 7 S N 1.183 116.973 115.700 0.149 0.000 2.556 7 S HA 0.697 5.173 4.470 0.010 0.000 0.271 7 S C -2.890 171.769 174.600 0.098 0.000 1.135 7 S CA -1.375 56.890 58.200 0.108 0.000 0.858 7 S CB 2.020 65.272 63.200 0.086 0.000 1.114 7 S HN 0.304 nan 8.310 nan 0.000 0.468 8 P HA 0.274 nan 4.420 nan 0.000 0.274 8 P C 0.610 177.953 177.300 0.072 0.000 1.256 8 P CA -0.416 62.722 63.100 0.064 0.000 0.795 8 P CB 0.902 32.631 31.700 0.049 0.000 1.038 9 S N -0.627 115.113 115.700 0.067 0.000 2.481 9 S HA 0.029 4.504 4.470 0.010 0.000 0.231 9 S C 0.657 175.294 174.600 0.062 0.000 0.996 9 S CA 0.843 59.083 58.200 0.066 0.000 0.942 9 S CB -0.494 62.743 63.200 0.062 0.000 0.768 9 S HN 0.729 nan 8.310 nan 0.000 0.520 10 S N -0.137 115.601 115.700 0.063 0.000 2.567 10 S HA 0.667 5.143 4.470 0.010 0.000 0.270 10 S C -1.448 173.193 174.600 0.068 0.000 1.152 10 S CA -0.927 57.317 58.200 0.072 0.000 0.835 10 S CB 1.439 64.686 63.200 0.078 0.000 1.115 10 S HN 0.676 nan 8.310 nan 0.000 0.459 11 L N -1.722 119.548 121.223 0.079 0.000 2.582 11 L HA 0.956 5.302 4.340 0.010 0.000 0.257 11 L C -0.797 176.127 176.870 0.091 0.000 0.974 11 L CA -0.616 54.265 54.840 0.067 0.000 0.851 11 L CB 1.502 43.585 42.059 0.039 0.000 1.424 11 L HN 0.793 nan 8.230 nan 0.000 0.412 12 S N 0.730 116.481 115.700 0.084 0.000 2.478 12 S HA 0.972 5.448 4.470 0.010 0.000 0.312 12 S C -0.628 174.013 174.600 0.069 0.000 1.094 12 S CA 0.336 58.599 58.200 0.106 0.000 1.081 12 S CB 0.953 64.234 63.200 0.135 0.000 1.007 12 S HN 1.422 nan 8.310 nan 0.000 0.475 13 A N 3.488 126.341 122.820 0.056 0.000 2.515 13 A HA 0.832 5.158 4.320 0.010 0.000 0.296 13 A C -0.332 177.256 177.584 0.006 0.000 1.094 13 A CA -0.716 51.333 52.037 0.020 0.000 0.718 13 A CB 1.632 20.627 19.000 -0.008 0.000 1.307 13 A HN 0.711 nan 8.150 nan 0.000 0.408 14 S N -0.183 115.510 115.700 -0.012 0.000 2.632 14 S HA 0.443 4.919 4.470 0.010 0.000 0.271 14 S C 0.258 174.835 174.600 -0.039 0.000 1.260 14 S CA -0.576 57.606 58.200 -0.030 0.000 1.010 14 S CB 1.259 64.443 63.200 -0.027 0.000 0.965 14 S HN 0.690 nan 8.310 nan 0.000 0.534 15 V N 2.338 122.224 119.914 -0.048 0.000 2.557 15 V HA 0.319 4.445 4.120 0.010 0.000 0.301 15 V C 1.532 177.599 176.094 -0.046 0.000 1.026 15 V CA 1.535 63.807 62.300 -0.046 0.000 1.137 15 V CB -0.339 31.456 31.823 -0.047 0.000 0.917 15 V HN 1.286 nan 8.190 nan 0.000 0.484 16 G N 3.746 112.514 108.800 -0.054 0.000 2.241 16 G HA2 -0.196 3.770 3.960 0.010 0.000 0.244 16 G HA3 -0.196 3.770 3.960 0.010 0.000 0.244 16 G C -0.023 174.841 174.900 -0.060 0.000 0.998 16 G CA 0.072 45.139 45.100 -0.055 0.000 0.621 16 G HN 0.673 nan 8.290 nan 0.000 0.519 17 D N 0.409 120.774 120.400 -0.059 0.000 2.372 17 D HA 0.431 5.077 4.640 0.010 0.000 0.243 17 D C 0.888 177.138 176.300 -0.084 0.000 1.121 17 D CA -0.239 53.725 54.000 -0.060 0.000 0.898 17 D CB 0.685 41.457 40.800 -0.048 0.000 1.202 17 D HN 0.472 nan 8.370 nan 0.000 0.428 18 R N 1.480 121.931 120.500 -0.082 0.000 2.298 18 R HA 0.345 4.691 4.340 0.010 0.000 0.310 18 R C -1.262 174.973 176.300 -0.108 0.000 1.068 18 R CA -0.393 55.644 56.100 -0.104 0.000 0.957 18 R CB 0.419 30.666 30.300 -0.088 0.000 1.003 18 R HN 0.139 nan 8.270 nan 0.000 0.454 19 V N 4.195 124.020 119.914 -0.149 0.000 2.417 19 V HA 0.310 4.436 4.120 0.010 0.000 0.291 19 V C -0.267 175.719 176.094 -0.178 0.000 1.024 19 V CA -0.532 61.676 62.300 -0.153 0.000 0.861 19 V CB 2.005 33.717 31.823 -0.185 0.000 0.985 19 V HN 0.841 nan 8.190 nan 0.000 0.436 20 T N 6.548 121.020 114.554 -0.138 0.000 2.792 20 T HA 0.687 5.043 4.350 0.010 0.000 0.280 20 T C -0.389 174.237 174.700 -0.124 0.000 0.990 20 T CA -0.128 61.890 62.100 -0.137 0.000 0.960 20 T CB 0.848 69.666 68.868 -0.083 0.000 0.939 20 T HN 0.381 nan 8.240 nan 0.000 0.439 21 I N 1.882 122.344 120.570 -0.178 0.000 2.603 21 I HA 0.479 4.655 4.170 0.010 0.000 0.300 21 I C 0.240 176.373 176.117 0.026 0.000 1.017 21 I CA -0.791 60.447 61.300 -0.104 0.000 1.098 21 I CB 2.349 40.230 38.000 -0.199 0.000 1.279 21 I HN 0.409 nan 8.210 nan 0.000 0.437 22 T N 3.692 118.354 114.554 0.181 0.000 2.829 22 T HA 0.386 4.742 4.350 0.010 0.000 0.280 22 T C -1.175 173.771 174.700 0.411 0.000 0.999 22 T CA -0.300 61.968 62.100 0.279 0.000 0.983 22 T CB 1.389 70.353 68.868 0.160 0.000 0.968 22 T HN 0.641 nan 8.240 nan 0.000 0.446 23 c N 3.948 122.831 118.600 0.472 0.000 2.561 23 c HA 0.922 5.498 4.570 0.010 0.000 0.319 23 c C -0.793 173.457 174.090 0.267 0.000 1.198 23 c CA -0.706 55.809 56.329 0.311 0.000 1.665 23 c CB 0.996 43.557 42.510 0.084 0.000 2.258 23 c HN 1.081 nan 8.230 nan 0.000 0.493 24 R N 3.304 123.918 120.500 0.189 0.000 2.564 24 R HA 0.750 5.095 4.340 0.010 0.000 0.284 24 R C -1.322 175.057 176.300 0.133 0.000 1.031 24 R CA -0.071 56.127 56.100 0.162 0.000 0.904 24 R CB 1.190 31.554 30.300 0.107 0.000 1.199 24 R HN 0.969 nan 8.270 nan 0.000 0.443 25 A N 2.238 125.148 122.820 0.149 0.000 2.305 25 A HA 0.398 4.724 4.320 0.010 0.000 0.322 25 A C 0.707 178.331 177.584 0.067 0.000 1.187 25 A CA -0.266 51.834 52.037 0.106 0.000 0.825 25 A CB 1.257 20.343 19.000 0.144 0.000 1.164 25 A HN 1.039 nan 8.150 nan 0.000 0.498 26 S N 1.493 117.221 115.700 0.046 0.000 2.481 26 S HA -0.003 4.473 4.470 0.010 0.000 0.231 26 S C 0.530 175.145 174.600 0.024 0.000 0.996 26 S CA 0.808 59.027 58.200 0.032 0.000 0.942 26 S CB -0.278 62.937 63.200 0.026 0.000 0.768 26 S HN 0.755 nan 8.310 nan 0.000 0.520 27 Q N -0.106 119.710 119.800 0.027 0.000 2.456 27 Q HA 0.632 4.978 4.340 0.010 0.000 0.283 27 Q C 0.001 176.021 176.000 0.033 0.000 1.084 27 Q CA -0.765 55.050 55.803 0.020 0.000 0.801 27 Q CB 1.521 30.265 28.738 0.011 0.000 1.434 27 Q HN 0.289 nan 8.270 nan 0.000 0.419 28 G N 0.821 109.635 108.800 0.023 0.000 2.562 28 G HA2 0.311 4.277 3.960 0.010 0.000 0.233 28 G HA3 0.311 4.277 3.960 0.010 0.000 0.233 28 G C 0.407 175.330 174.900 0.038 0.000 1.266 28 G CA 0.022 45.141 45.100 0.031 0.000 0.852 28 G HN 0.744 nan 8.290 nan 0.000 0.581 29 I N -2.523 118.083 120.570 0.060 0.000 4.014 29 I HA 0.237 4.413 4.170 0.010 0.000 0.339 29 I C 0.755 176.844 176.117 -0.047 0.000 1.357 29 I CA 0.084 61.396 61.300 0.020 0.000 1.070 29 I CB -0.510 37.499 38.000 0.016 0.000 1.809 29 I HN 0.580 nan 8.210 nan 0.000 0.664 30 S N 1.936 117.617 115.700 -0.032 0.000 4.139 30 S HA -0.297 4.179 4.470 0.010 0.000 0.603 30 S C 0.894 175.478 174.600 -0.026 0.000 1.897 30 S CA 1.552 59.684 58.200 -0.113 0.000 4.241 30 S CB -1.569 61.437 63.200 -0.324 0.000 0.221 30 S HN 0.629 nan 8.310 nan 0.000 0.488 31 S N 0.361 115.918 115.700 -0.238 0.000 2.749 31 S HA 0.361 4.837 4.470 0.010 0.000 0.246 31 S C -0.728 173.788 174.600 -0.140 0.000 1.023 31 S CA -0.306 57.855 58.200 -0.066 0.000 1.012 31 S CB 0.172 63.357 63.200 -0.026 0.000 0.942 31 S HN 0.494 nan 8.310 nan 0.000 0.531 32 Y N 2.526 122.663 120.300 -0.271 0.000 2.830 32 Y HA 0.409 4.965 4.550 0.009 0.000 0.371 32 Y C 0.093 175.429 175.900 -0.941 0.000 1.246 32 Y CA -1.207 56.429 58.100 -0.773 0.000 1.890 32 Y CB -0.383 37.698 38.460 -0.631 0.000 1.995 32 Y HN 0.210 nan 8.280 nan 0.000 0.430 33 L N 1.498 122.413 121.223 -0.514 0.000 2.333 33 L HA 0.839 5.185 4.340 0.010 0.000 0.280 33 L C -0.605 176.144 176.870 -0.202 0.000 1.004 33 L CA -0.476 54.014 54.840 -0.584 0.000 0.820 33 L CB 1.431 42.675 42.059 -1.358 0.000 1.247 33 L HN 0.315 nan 8.230 nan 0.000 0.416 34 A N 4.513 127.246 122.820 -0.144 0.000 2.354 34 A HA 0.765 5.091 4.320 0.010 0.000 0.321 34 A C -1.992 175.403 177.584 -0.315 0.000 1.125 34 A CA -0.533 51.429 52.037 -0.124 0.000 0.799 34 A CB 1.002 19.939 19.000 -0.104 0.000 1.293 34 A HN 0.759 nan 8.150 nan 0.000 0.452 35 W N 0.112 121.369 121.300 -0.071 0.000 2.587 35 W HA 0.633 5.298 4.660 0.009 0.000 0.324 35 W C -1.129 175.322 176.519 -0.113 0.000 1.040 35 W CA -0.029 57.344 57.345 0.047 0.000 1.222 35 W CB 1.360 30.883 29.460 0.104 0.000 1.381 35 W HN 0.606 nan 8.180 nan 0.000 0.483 36 Y N 1.337 121.895 120.300 0.430 0.000 2.446 36 Y HA 0.360 4.916 4.550 0.010 0.000 0.338 36 Y C 0.135 176.154 175.900 0.199 0.000 1.055 36 Y CA -1.173 57.090 58.100 0.270 0.000 1.101 36 Y CB 1.922 40.532 38.460 0.251 0.000 1.221 36 Y HN 0.274 nan 8.280 nan 0.000 0.460 37 Q N 3.039 122.923 119.800 0.139 0.000 2.333 37 Q HA 0.320 4.666 4.340 0.010 0.000 0.265 37 Q C -1.534 174.393 176.000 -0.121 0.000 0.989 37 Q CA -0.768 54.914 55.803 -0.203 0.000 0.842 37 Q CB 1.559 30.097 28.738 -0.333 0.000 1.262 37 Q HN 0.774 nan 8.270 nan 0.000 0.451 38 Q N 3.698 123.399 119.800 -0.166 0.000 2.325 38 Q HA 0.374 4.720 4.340 0.010 0.000 0.270 38 Q C -1.417 174.468 176.000 -0.193 0.000 1.020 38 Q CA -0.462 55.285 55.803 -0.095 0.000 0.785 38 Q CB 1.514 30.282 28.738 0.049 0.000 1.259 38 Q HN 0.501 nan 8.270 nan 0.000 0.452 39 K N 3.575 123.882 120.400 -0.155 0.000 2.118 39 K HA 0.501 4.827 4.320 0.010 0.000 0.254 39 K C -2.508 174.044 176.600 -0.080 0.000 0.961 39 K CA -2.068 54.117 56.287 -0.170 0.000 0.876 39 K CB 1.158 33.592 32.500 -0.109 0.000 1.077 39 K HN 0.399 nan 8.250 nan 0.000 0.440 40 P HA -0.102 nan 4.420 nan 0.000 0.261 40 P C 0.572 177.881 177.300 0.016 0.000 1.173 40 P CA 1.118 64.233 63.100 0.026 0.000 0.760 40 P CB 0.362 32.130 31.700 0.114 0.000 0.783 41 G N 2.040 110.844 108.800 0.006 0.000 2.267 41 G HA2 -0.274 3.692 3.960 0.010 0.000 0.257 41 G HA3 -0.274 3.692 3.960 0.010 0.000 0.257 41 G C 0.182 175.072 174.900 -0.016 0.000 0.998 41 G CA 0.125 45.224 45.100 -0.002 0.000 0.620 41 G HN 0.555 nan 8.290 nan 0.000 0.529 42 K N 0.680 121.066 120.400 -0.023 0.000 2.123 42 K HA 0.749 5.075 4.320 0.010 0.000 0.248 42 K C 0.704 177.276 176.600 -0.047 0.000 0.969 42 K CA -0.209 56.059 56.287 -0.032 0.000 0.882 42 K CB 1.636 34.118 32.500 -0.031 0.000 1.080 42 K HN 0.453 nan 8.250 nan 0.000 0.441 43 A N 2.294 125.085 122.820 -0.049 0.000 2.346 43 A HA 0.319 4.645 4.320 0.010 0.000 0.252 43 A C -2.239 175.312 177.584 -0.056 0.000 1.089 43 A CA -1.005 50.992 52.037 -0.067 0.000 0.797 43 A CB -0.490 18.476 19.000 -0.057 0.000 1.047 43 A HN 0.394 nan 8.150 nan 0.000 0.494 44 P HA 0.261 nan 4.420 nan 0.000 0.272 44 P C -0.757 176.595 177.300 0.087 0.000 1.223 44 P CA -0.134 62.962 63.100 -0.007 0.000 0.784 44 P CB 0.499 32.120 31.700 -0.133 0.000 0.923 45 K N 2.726 123.206 120.400 0.134 0.000 2.376 45 K HA 0.378 4.704 4.320 0.010 0.000 0.257 45 K C -1.047 175.622 176.600 0.115 0.000 0.939 45 K CA -0.946 55.400 56.287 0.099 0.000 0.809 45 K CB 0.847 33.347 32.500 -0.001 0.000 1.121 45 K HN 0.274 nan 8.250 nan 0.000 0.425 46 L N 6.396 127.649 121.223 0.050 0.000 2.456 46 L HA 0.124 4.470 4.340 0.010 0.000 0.277 46 L C 0.190 176.981 176.870 -0.131 0.000 1.124 46 L CA 0.342 55.086 54.840 -0.160 0.000 0.880 46 L CB 0.292 42.253 42.059 -0.164 0.000 1.192 46 L HN 0.877 nan 8.230 nan 0.000 0.463 47 L N 5.286 126.423 121.223 -0.143 0.000 2.262 47 L HA 0.257 4.603 4.340 0.010 0.000 0.197 47 L C 0.243 177.110 176.870 -0.004 0.000 1.073 47 L CA 0.272 55.053 54.840 -0.097 0.000 0.800 47 L CB 0.037 42.021 42.059 -0.126 0.000 0.987 47 L HN 0.463 nan 8.230 nan 0.000 0.470 48 I N -0.254 120.343 120.570 0.046 0.000 2.498 48 I HA 0.268 4.444 4.170 0.010 0.000 0.290 48 I C -1.059 175.105 176.117 0.078 0.000 1.032 48 I CA -0.667 60.687 61.300 0.090 0.000 1.073 48 I CB 1.852 39.993 38.000 0.235 0.000 1.251 48 I HN 0.015 nan 8.210 nan 0.000 0.426 49 Y N 2.831 123.123 120.300 -0.014 0.000 2.598 49 Y HA 0.764 5.320 4.550 0.009 0.000 0.340 49 Y C 0.615 176.590 175.900 0.125 0.000 1.038 49 Y CA -1.505 56.578 58.100 -0.028 0.000 1.100 49 Y CB 1.184 39.548 38.460 -0.160 0.000 1.281 49 Y HN 0.751 nan 8.280 nan 0.000 0.488 50 A N 1.139 124.198 122.820 0.399 0.000 2.511 50 A HA 0.045 4.371 4.320 0.010 0.000 0.297 50 A C 1.599 179.243 177.584 0.099 0.000 1.476 50 A CA 2.048 54.275 52.037 0.318 0.000 0.757 50 A CB -2.158 17.038 19.000 0.327 0.000 1.072 50 A HN 2.753 nan 8.150 nan 0.000 0.413 51 A N -2.414 120.455 122.820 0.083 0.000 2.617 51 A HA -0.240 4.086 4.320 0.010 0.000 0.236 51 A C 2.212 179.892 177.584 0.160 0.000 0.514 51 A CA 2.813 54.924 52.037 0.123 0.000 1.126 51 A CB -2.189 16.950 19.000 0.231 0.000 1.393 51 A HN 2.587 nan 8.150 nan 0.000 0.693 52 S N -2.186 113.544 115.700 0.049 0.000 2.893 52 S HA 0.564 5.040 4.470 0.010 0.000 0.258 52 S C 0.140 174.688 174.600 -0.088 0.000 1.034 52 S CA 0.971 59.187 58.200 0.027 0.000 1.167 52 S CB 0.205 63.435 63.200 0.050 0.000 1.137 52 S HN 1.042 nan 8.310 nan 0.000 0.650 53 S N 2.277 117.807 115.700 -0.282 0.000 2.452 53 S HA 0.561 5.036 4.470 0.010 0.000 0.284 53 S C -0.626 173.724 174.600 -0.417 0.000 1.171 53 S CA -0.471 57.432 58.200 -0.494 0.000 1.064 53 S CB 0.888 63.502 63.200 -0.978 0.000 0.967 53 S HN 0.517 nan 8.310 nan 0.000 0.484 54 L N 4.751 125.894 121.223 -0.134 0.000 2.278 54 L HA 0.352 4.698 4.340 0.010 0.000 0.287 54 L C 0.228 177.170 176.870 0.119 0.000 1.072 54 L CA -0.202 54.642 54.840 0.007 0.000 0.819 54 L CB 0.859 42.940 42.059 0.036 0.000 1.176 54 L HN 0.605 nan 8.230 nan 0.000 0.435 55 Q N 3.104 123.017 119.800 0.188 0.000 2.304 55 Q HA 0.103 4.448 4.340 0.010 0.000 0.301 55 Q C -0.146 175.905 176.000 0.085 0.000 1.063 55 Q CA 0.455 56.365 55.803 0.177 0.000 0.947 55 Q CB 0.550 29.345 28.738 0.095 0.000 1.201 55 Q HN 0.771 nan 8.270 nan 0.000 0.389 56 S N 2.657 118.398 115.700 0.068 0.000 2.568 56 S HA 0.430 4.906 4.470 0.010 0.000 0.282 56 S C 1.183 175.798 174.600 0.024 0.000 1.338 56 S CA -0.216 58.010 58.200 0.043 0.000 1.045 56 S CB 0.857 64.076 63.200 0.031 0.000 0.873 56 S HN 1.426 nan 8.310 nan 0.000 0.516 57 G N 0.493 109.308 108.800 0.025 0.000 2.253 57 G HA2 -0.264 3.702 3.960 0.010 0.000 0.251 57 G HA3 -0.264 3.702 3.960 0.010 0.000 0.251 57 G C 0.075 174.988 174.900 0.020 0.000 0.998 57 G CA -0.034 45.077 45.100 0.019 0.000 0.621 57 G HN 1.080 nan 8.290 nan 0.000 0.524 58 V N 3.114 123.039 119.914 0.017 0.000 2.530 58 V HA 0.420 4.546 4.120 0.010 0.000 0.282 58 V C -1.161 174.985 176.094 0.086 0.000 1.048 58 V CA -1.125 61.180 62.300 0.007 0.000 0.997 58 V CB 1.106 32.900 31.823 -0.048 0.000 0.987 58 V HN 0.187 nan 8.190 nan 0.000 0.477 59 P HA 0.047 nan 4.420 nan 0.000 0.267 59 P C 0.886 178.320 177.300 0.223 0.000 1.200 59 P CA 0.080 63.304 63.100 0.206 0.000 0.772 59 P CB 0.467 32.341 31.700 0.290 0.000 0.855 60 S N 2.821 118.594 115.700 0.121 0.000 2.474 60 S HA -0.191 4.285 4.470 0.010 0.000 0.235 60 S C 1.517 176.146 174.600 0.048 0.000 0.997 60 S CA 0.561 58.809 58.200 0.081 0.000 0.949 60 S CB -0.695 62.529 63.200 0.040 0.000 0.766 60 S HN 0.574 nan 8.310 nan 0.000 0.517 61 R N 0.200 120.702 120.500 0.004 0.000 2.241 61 R HA 0.082 4.427 4.340 0.010 0.000 0.224 61 R C -0.415 175.732 176.300 -0.255 0.000 1.101 61 R CA 0.441 56.447 56.100 -0.157 0.000 0.995 61 R CB -0.619 29.526 30.300 -0.258 0.000 0.870 61 R HN 0.421 nan 8.270 nan 0.000 0.463 62 F N 1.913 121.842 119.950 -0.036 0.000 2.394 62 F HA 0.305 4.838 4.527 0.009 0.000 0.340 62 F C 0.500 176.264 175.800 -0.059 0.000 1.105 62 F CA -0.259 57.706 58.000 -0.058 0.000 1.124 62 F CB 1.679 40.665 39.000 -0.023 0.000 1.145 62 F HN 0.092 nan 8.300 nan 0.000 0.505 63 S N 1.222 116.964 115.700 0.069 0.000 2.570 63 S HA 0.914 5.390 4.470 0.010 0.000 0.270 63 S C -0.788 173.807 174.600 -0.009 0.000 1.149 63 S CA -0.826 57.392 58.200 0.030 0.000 0.837 63 S CB 1.677 64.878 63.200 0.002 0.000 1.124 63 S HN 0.940 nan 8.310 nan 0.000 0.465 64 G N 0.225 109.053 108.800 0.048 0.000 2.533 64 G HA2 0.789 4.755 3.960 0.010 0.000 0.304 64 G HA3 0.789 4.755 3.960 0.010 0.000 0.304 64 G C -0.843 174.143 174.900 0.143 0.000 1.263 64 G CA -0.518 44.655 45.100 0.122 0.000 0.964 64 G HN 1.646 nan 8.290 nan 0.000 0.479 65 S N -1.322 114.504 115.700 0.211 0.000 2.596 65 S HA 0.955 5.431 4.470 0.010 0.000 0.270 65 S C -0.162 174.588 174.600 0.251 0.000 1.155 65 S CA -0.155 58.147 58.200 0.171 0.000 0.827 65 S CB 1.708 64.959 63.200 0.084 0.000 1.130 65 S HN 2.626 nan 8.310 nan 0.000 0.467 66 G N -0.025 108.857 108.800 0.135 0.000 2.392 66 G HA2 0.470 4.436 3.960 0.010 0.000 0.677 66 G HA3 0.470 4.436 3.960 0.010 0.000 0.677 66 G C -0.694 174.119 174.900 -0.144 0.000 1.334 66 G CA 0.009 45.065 45.100 -0.073 0.000 0.961 66 G HN 2.328 nan 8.290 nan 0.000 0.616 67 S N -0.898 114.483 115.700 -0.532 0.000 2.567 67 S HA 0.913 5.389 4.470 0.010 0.000 0.270 67 S C 1.174 175.533 174.600 -0.400 0.000 1.152 67 S CA 0.714 58.741 58.200 -0.289 0.000 0.835 67 S CB 1.306 64.451 63.200 -0.090 0.000 1.115 67 S HN 3.045 nan 8.310 nan 0.000 0.459 68 G N 1.728 110.457 108.800 -0.118 0.000 3.099 68 G HA2 -0.410 3.556 3.960 0.010 0.000 0.331 68 G HA3 -0.410 3.556 3.960 0.010 0.000 0.331 68 G C 1.038 175.889 174.900 -0.082 0.000 1.216 68 G CA 1.776 46.835 45.100 -0.069 0.000 0.977 68 G HN 1.968 nan 8.290 nan 0.000 0.600 69 T N -0.074 114.339 114.554 -0.236 0.000 2.969 69 T HA 0.336 4.692 4.350 0.010 0.000 0.250 69 T C -0.264 174.322 174.700 -0.190 0.000 1.021 69 T CA 1.279 63.319 62.100 -0.101 0.000 1.003 69 T CB 0.064 68.897 68.868 -0.059 0.000 1.040 69 T HN 0.400 nan 8.240 nan 0.000 0.492 70 D N 0.941 121.019 120.400 -0.535 0.000 2.481 70 D HA 0.482 5.128 4.640 0.010 0.000 0.246 70 D C -1.345 174.601 176.300 -0.589 0.000 1.109 70 D CA -0.194 53.594 54.000 -0.352 0.000 0.845 70 D CB 1.093 41.767 40.800 -0.209 0.000 1.160 70 D HN 0.262 nan 8.370 nan 0.000 0.534 71 F N 0.260 120.283 119.950 0.122 0.000 2.556 71 F HA 0.399 4.931 4.527 0.009 0.000 0.314 71 F C 0.541 176.561 175.800 0.366 0.000 1.106 71 F CA -0.731 57.398 58.000 0.216 0.000 0.911 71 F CB 2.241 41.352 39.000 0.184 0.000 1.190 71 F HN -0.121 nan 8.300 nan 0.000 0.448 72 T N 4.142 118.982 114.554 0.477 0.000 2.770 72 T HA 0.468 4.824 4.350 0.010 0.000 0.283 72 T C -1.033 173.716 174.700 0.081 0.000 0.988 72 T CA -0.422 61.839 62.100 0.268 0.000 0.957 72 T CB 1.123 70.055 68.868 0.106 0.000 0.930 72 T HN 0.406 nan 8.240 nan 0.000 0.443 73 L N 4.166 125.101 121.223 -0.480 0.000 2.275 73 L HA 0.601 4.947 4.340 0.010 0.000 0.288 73 L C -0.208 176.374 176.870 -0.479 0.000 1.046 73 L CA 0.311 54.613 54.840 -0.896 0.000 0.805 73 L CB 1.009 41.930 42.059 -1.897 0.000 1.193 73 L HN 0.546 nan 8.230 nan 0.000 0.426 74 T N 6.561 120.928 114.554 -0.311 0.000 2.807 74 T HA 0.579 4.935 4.350 0.010 0.000 0.279 74 T C -0.165 174.371 174.700 -0.273 0.000 0.993 74 T CA -0.148 61.808 62.100 -0.239 0.000 0.970 74 T CB 0.819 69.597 68.868 -0.149 0.000 0.950 74 T HN 0.441 nan 8.240 nan 0.000 0.441 75 I N 2.794 123.167 120.570 -0.328 0.000 2.321 75 I HA 0.218 4.394 4.170 0.010 0.000 0.291 75 I C 1.588 177.526 176.117 -0.298 0.000 0.998 75 I CA -0.484 60.561 61.300 -0.424 0.000 1.227 75 I CB 1.724 39.406 38.000 -0.531 0.000 1.368 75 I HN 0.750 nan 8.210 nan 0.000 0.466 76 S N 3.134 118.669 115.700 -0.275 0.000 2.395 76 S HA -0.015 4.461 4.470 0.010 0.000 0.225 76 S C 0.855 175.362 174.600 -0.156 0.000 1.027 76 S CA 0.420 58.514 58.200 -0.177 0.000 0.965 76 S CB 0.161 63.278 63.200 -0.138 0.000 0.812 76 S HN 0.604 nan 8.310 nan 0.000 0.482 77 S N 0.420 116.008 115.700 -0.187 0.000 2.536 77 S HA 0.497 4.973 4.470 0.010 0.000 0.246 77 S C -1.068 173.439 174.600 -0.154 0.000 1.077 77 S CA -0.867 57.250 58.200 -0.139 0.000 1.091 77 S CB 0.589 63.726 63.200 -0.104 0.000 1.148 77 S HN 0.493 nan 8.310 nan 0.000 0.447 78 L N 4.434 125.577 121.223 -0.133 0.000 2.436 78 L HA 0.588 4.933 4.340 0.010 0.000 0.265 78 L C -0.170 176.660 176.870 -0.067 0.000 1.168 78 L CA 0.812 55.578 54.840 -0.122 0.000 0.815 78 L CB 0.941 42.945 42.059 -0.092 0.000 1.109 78 L HN 0.748 nan 8.230 nan 0.000 0.462 79 Q N 4.297 124.078 119.800 -0.032 0.000 2.397 79 Q HA 0.356 4.702 4.340 0.010 0.000 0.275 79 Q C -1.997 174.025 176.000 0.037 0.000 1.090 79 Q CA -1.679 54.124 55.803 0.000 0.000 0.809 79 Q CB 2.081 30.825 28.738 0.010 0.000 1.362 79 Q HN 0.417 nan 8.270 nan 0.000 0.431 80 P HA -0.266 nan 4.420 nan 0.000 0.216 80 P C 0.790 178.144 177.300 0.090 0.000 1.150 80 P CA 1.397 64.513 63.100 0.027 0.000 0.843 80 P CB 0.217 31.909 31.700 -0.013 0.000 0.787 81 E N -0.708 119.548 120.200 0.093 0.000 2.516 81 E HA -0.135 4.221 4.350 0.010 0.000 0.199 81 E C 0.286 176.994 176.600 0.180 0.000 1.069 81 E CA 0.832 57.310 56.400 0.129 0.000 0.876 81 E CB -0.772 28.985 29.700 0.096 0.000 0.843 81 E HN 0.259 nan 8.360 nan 0.000 0.530 82 D N 0.795 121.319 120.400 0.206 0.000 2.340 82 D HA 0.005 4.651 4.640 0.010 0.000 0.220 82 D C 0.162 176.644 176.300 0.304 0.000 1.039 82 D CA -0.128 54.047 54.000 0.292 0.000 0.866 82 D CB -0.462 40.494 40.800 0.261 0.000 0.913 82 D HN 0.203 nan 8.370 nan 0.000 0.523 83 F N 2.204 122.229 119.950 0.125 0.000 2.593 83 F HA 0.263 4.795 4.527 0.009 0.000 0.393 83 F C 0.085 175.932 175.800 0.079 0.000 1.037 83 F CA -0.457 57.603 58.000 0.101 0.000 1.195 83 F CB 0.136 39.155 39.000 0.032 0.000 1.034 83 F HN -0.008 nan 8.300 nan 0.000 0.552 84 A N 4.246 126.659 122.820 -0.679 0.000 2.489 84 A HA 0.527 4.853 4.320 0.010 0.000 0.293 84 A C -1.824 175.493 177.584 -0.446 0.000 1.004 84 A CA -0.642 50.962 52.037 -0.722 0.000 0.626 84 A CB 0.208 18.837 19.000 -0.619 0.000 1.345 84 A HN 0.712 nan 8.150 nan 0.000 0.447 85 V N 1.486 121.143 119.914 -0.429 0.000 2.364 85 V HA 0.445 4.571 4.120 0.010 0.000 0.272 85 V C -0.939 174.899 176.094 -0.427 0.000 1.036 85 V CA -0.118 61.988 62.300 -0.324 0.000 0.880 85 V CB 0.217 31.853 31.823 -0.311 0.000 0.991 85 V HN 0.640 nan 8.190 nan 0.000 0.460 86 Y N 4.394 124.588 120.300 -0.176 0.000 2.323 86 Y HA 0.609 5.164 4.550 0.009 0.000 0.331 86 Y C -0.265 175.638 175.900 0.004 0.000 1.092 86 Y CA -0.485 57.628 58.100 0.021 0.000 1.150 86 Y CB 1.107 39.629 38.460 0.103 0.000 1.200 86 Y HN 0.529 nan 8.280 nan 0.000 0.472 87 Y N 1.421 122.026 120.300 0.509 0.000 2.462 87 Y HA 0.512 5.066 4.550 0.008 0.000 0.346 87 Y C -0.085 176.092 175.900 0.462 0.000 0.976 87 Y CA -1.317 57.049 58.100 0.443 0.000 1.044 87 Y CB 1.522 40.179 38.460 0.330 0.000 1.230 87 Y HN 0.765 nan 8.280 nan 0.000 0.455 88 c N 1.685 120.464 118.600 0.299 0.000 2.351 88 c HA 0.774 5.350 4.570 0.010 0.000 0.359 88 c C -0.606 173.488 174.090 0.007 0.000 1.193 88 c CA -0.570 55.606 56.329 -0.255 0.000 2.270 88 c CB 1.323 43.273 42.510 -0.934 0.000 2.369 88 c HN 0.877 nan 8.230 nan 0.000 0.553 89 Q N 1.531 121.247 119.800 -0.141 0.000 2.271 89 Q HA 0.342 4.688 4.340 0.010 0.000 0.268 89 Q C -1.291 174.559 176.000 -0.251 0.000 1.021 89 Q CA -0.079 55.554 55.803 -0.282 0.000 0.802 89 Q CB 2.052 30.555 28.738 -0.392 0.000 1.282 89 Q HN 0.961 nan 8.270 nan 0.000 0.431 90 Q N 2.395 122.048 119.800 -0.245 0.000 2.281 90 Q HA 0.102 4.448 4.340 0.010 0.000 0.267 90 Q C -0.380 175.613 176.000 -0.012 0.000 1.053 90 Q CA 0.508 56.212 55.803 -0.166 0.000 0.905 90 Q CB 0.161 28.821 28.738 -0.130 0.000 1.195 90 Q HN 0.689 nan 8.270 nan 0.000 0.398 91 H N 1.290 120.350 119.070 -0.016 0.000 2.568 91 H HA 0.439 5.000 4.556 0.009 0.000 0.302 91 H C 0.867 176.260 175.328 0.109 0.000 1.065 91 H CA -0.154 55.920 56.048 0.045 0.000 1.140 91 H CB 0.535 30.221 29.762 -0.126 0.000 1.474 91 H HN 0.723 nan 8.280 nan 0.000 0.545 92 G N 0.287 109.151 108.800 0.108 0.000 2.651 92 G HA2 0.023 3.989 3.960 0.010 0.000 0.207 92 G HA3 0.023 3.989 3.960 0.010 0.000 0.207 92 G C 0.199 175.144 174.900 0.074 0.000 1.131 92 G CA 0.017 45.205 45.100 0.146 0.000 0.816 92 G HN 0.520 nan 8.290 nan 0.000 0.534 93 N N -0.656 118.023 118.700 -0.035 0.000 2.732 93 N HA 0.395 5.141 4.740 0.010 0.000 0.259 93 N C -1.096 174.146 175.510 -0.447 0.000 1.402 93 N CA -0.742 52.206 53.050 -0.170 0.000 0.829 93 N CB 1.152 39.586 38.487 -0.089 0.000 1.495 93 N HN -0.040 nan 8.380 nan 0.000 0.511 94 L N 0.136 121.079 121.223 -0.467 0.000 2.416 94 L HA 0.504 4.850 4.340 0.010 0.000 0.262 94 L C -1.710 174.999 176.870 -0.267 0.000 1.093 94 L CA -1.678 52.842 54.840 -0.534 0.000 0.801 94 L CB 0.424 42.249 42.059 -0.391 0.000 1.191 94 L HN 0.424 nan 8.230 nan 0.000 0.459 95 P HA 0.045 nan 4.420 nan 0.000 0.269 95 P C -1.221 175.912 177.300 -0.278 0.000 1.215 95 P CA -0.041 62.929 63.100 -0.217 0.000 0.780 95 P CB 0.277 31.929 31.700 -0.079 0.000 0.898 96 Y N 0.443 120.709 120.300 -0.057 0.000 2.411 96 Y HA 0.313 4.868 4.550 0.009 0.000 0.333 96 Y C 1.374 177.181 175.900 -0.155 0.000 1.186 96 Y CA 0.449 58.469 58.100 -0.132 0.000 1.381 96 Y CB 0.501 38.862 38.460 -0.164 0.000 1.273 96 Y HN 0.313 nan 8.280 nan 0.000 0.546 97 T N 0.434 114.926 114.554 -0.104 0.000 2.881 97 T HA 0.635 4.991 4.350 0.010 0.000 0.290 97 T C -1.035 173.544 174.700 -0.202 0.000 1.000 97 T CA -0.924 61.133 62.100 -0.073 0.000 0.978 97 T CB 0.699 69.552 68.868 -0.024 0.000 0.997 97 T HN 0.282 nan 8.240 nan 0.000 0.443 98 F N 1.222 121.171 119.950 -0.002 0.000 2.450 98 F HA 0.667 5.200 4.527 0.009 0.000 0.332 98 F C 1.409 177.241 175.800 0.053 0.000 1.093 98 F CA -0.548 57.450 58.000 -0.004 0.000 1.003 98 F CB 1.434 40.364 39.000 -0.116 0.000 1.151 98 F HN 0.975 nan 8.300 nan 0.000 0.474 99 G N 0.769 109.737 108.800 0.281 0.000 2.699 99 G HA2 0.012 3.978 3.960 0.010 0.000 0.246 99 G HA3 0.012 3.978 3.960 0.010 0.000 0.246 99 G C 0.106 175.225 174.900 0.366 0.000 1.219 99 G CA -0.352 44.905 45.100 0.263 0.000 0.866 99 G HN 0.680 nan 8.290 nan 0.000 0.572 100 D N -0.393 120.170 120.400 0.271 0.000 2.349 100 D HA 0.315 4.960 4.640 0.010 0.000 0.224 100 D C 1.345 177.797 176.300 0.253 0.000 1.029 100 D CA 1.420 55.578 54.000 0.263 0.000 0.879 100 D CB 0.110 41.007 40.800 0.161 0.000 0.906 100 D HN 0.938 nan 8.370 nan 0.000 0.528 101 G N -0.816 108.083 108.800 0.164 0.000 2.617 101 G HA2 -0.069 3.897 3.960 0.010 0.000 0.686 101 G HA3 -0.069 3.897 3.960 0.010 0.000 0.686 101 G C -0.544 174.322 174.900 -0.056 0.000 1.214 101 G CA -0.849 44.113 45.100 -0.229 0.000 0.796 101 G HN -0.004 nan 8.290 nan 0.000 0.654 102 T N 1.764 116.281 114.554 -0.062 0.000 2.840 102 T HA 0.526 4.882 4.350 0.010 0.000 0.287 102 T C 0.150 174.873 174.700 0.038 0.000 0.991 102 T CA -0.588 61.538 62.100 0.043 0.000 0.964 102 T CB 1.398 70.333 68.868 0.111 0.000 0.954 102 T HN 0.587 nan 8.240 nan 0.000 0.438 103 K N 2.660 123.087 120.400 0.046 0.000 2.273 103 K HA 0.450 4.776 4.320 0.010 0.000 0.287 103 K C -0.540 176.142 176.600 0.138 0.000 1.089 103 K CA -0.393 55.937 56.287 0.072 0.000 0.909 103 K CB 0.711 33.263 32.500 0.086 0.000 1.123 103 K HN 0.313 nan 8.250 nan 0.000 0.473 104 V N 3.961 123.989 119.914 0.189 0.000 2.385 104 V HA 0.121 4.247 4.120 0.010 0.000 0.269 104 V C 0.239 176.510 176.094 0.294 0.000 1.043 104 V CA -0.396 62.028 62.300 0.206 0.000 0.906 104 V CB 0.970 32.922 31.823 0.215 0.000 0.995 104 V HN 0.709 nan 8.190 nan 0.000 0.467 105 E N 4.918 125.282 120.200 0.275 0.000 2.202 105 E HA 0.416 4.771 4.350 0.010 0.000 0.272 105 E C -0.954 175.781 176.600 0.225 0.000 0.951 105 E CA -0.834 55.766 56.400 0.333 0.000 0.813 105 E CB 1.589 31.480 29.700 0.319 0.000 1.151 105 E HN 0.485 nan 8.360 nan 0.000 0.398 106 I N 3.485 124.159 120.570 0.175 0.000 2.416 106 I HA 0.110 4.286 4.170 0.010 0.000 0.288 106 I C 0.240 176.350 176.117 -0.011 0.000 1.051 106 I CA -0.326 61.005 61.300 0.052 0.000 1.375 106 I CB 0.614 38.602 38.000 -0.019 0.000 1.407 106 I HN 0.342 nan 8.210 nan 0.000 0.516 107 K N 7.992 128.370 120.400 -0.036 0.000 2.293 107 K HA 0.396 4.722 4.320 0.010 0.000 0.267 107 K C -0.573 175.892 176.600 -0.225 0.000 1.010 107 K CA -0.511 55.746 56.287 -0.050 0.000 0.875 107 K CB 1.009 33.550 32.500 0.067 0.000 1.106 107 K HN 0.624 nan 8.250 nan 0.000 0.450 108 R N 2.116 122.276 120.500 -0.567 0.000 2.930 108 R HA 0.441 4.787 4.340 0.010 0.000 0.257 108 R C -0.835 175.293 176.300 -0.286 0.000 1.107 108 R CA -0.430 55.371 56.100 -0.497 0.000 0.999 108 R CB 1.153 31.020 30.300 -0.722 0.000 1.209 108 R HN 0.882 nan 8.270 nan 0.000 0.486 109 T N -0.743 113.727 114.554 -0.139 0.000 2.930 109 T HA 0.109 4.465 4.350 0.010 0.000 0.306 109 T C 0.653 175.414 174.700 0.101 0.000 1.045 109 T CA -0.604 61.496 62.100 -0.000 0.000 1.134 109 T CB 0.807 69.682 68.868 0.011 0.000 0.961 109 T HN 0.367 nan 8.240 nan 0.000 0.545 110 V N 1.943 121.963 119.914 0.177 0.000 2.715 110 V HA 0.600 4.726 4.120 0.010 0.000 0.299 110 V C 0.082 176.307 176.094 0.217 0.000 1.054 110 V CA 0.144 62.607 62.300 0.271 0.000 1.077 110 V CB -0.089 31.884 31.823 0.249 0.000 0.972 110 V HN 1.452 nan 8.190 nan 0.000 0.484 111 A N 5.742 128.726 122.820 0.275 0.000 2.465 111 A HA 0.852 5.178 4.320 0.010 0.000 0.292 111 A C -0.269 177.419 177.584 0.172 0.000 1.041 111 A CA -0.163 51.987 52.037 0.189 0.000 0.718 111 A CB 1.254 20.355 19.000 0.170 0.000 1.266 111 A HN 2.086 nan 8.150 nan 0.000 0.403 112 A N 4.028 126.893 122.820 0.075 0.000 2.340 112 A HA 0.777 5.103 4.320 0.010 0.000 0.268 112 A C -2.168 175.371 177.584 -0.074 0.000 1.100 112 A CA -1.358 50.637 52.037 -0.070 0.000 0.803 112 A CB -0.297 18.688 19.000 -0.025 0.000 1.043 112 A HN 0.603 nan 8.150 nan 0.000 0.488 113 P HA 0.147 nan 4.420 nan 0.000 0.270 113 P C -0.552 176.735 177.300 -0.022 0.000 1.223 113 P CA -0.072 62.968 63.100 -0.101 0.000 0.785 113 P CB 0.648 32.097 31.700 -0.418 0.000 0.923 114 S N 0.590 116.351 115.700 0.101 0.000 2.461 114 S HA 0.317 4.793 4.470 0.010 0.000 0.322 114 S C 0.075 174.808 174.600 0.222 0.000 1.063 114 S CA -0.638 57.640 58.200 0.130 0.000 1.120 114 S CB 0.383 63.736 63.200 0.255 0.000 0.968 114 S HN 0.153 nan 8.310 nan 0.000 0.467 115 V N 4.864 124.779 119.914 0.001 0.000 2.509 115 V HA 0.550 4.676 4.120 0.010 0.000 0.284 115 V C -0.419 175.619 176.094 -0.094 0.000 1.047 115 V CA -0.270 62.063 62.300 0.055 0.000 0.952 115 V CB 0.396 32.187 31.823 -0.055 0.000 0.988 115 V HN 0.759 nan 8.190 nan 0.000 0.469 116 F N 3.687 123.634 119.950 -0.006 0.000 2.631 116 F HA 0.732 5.265 4.527 0.010 0.000 0.328 116 F C -0.176 175.580 175.800 -0.073 0.000 1.067 116 F CA -0.931 57.017 58.000 -0.086 0.000 0.969 116 F CB 2.173 41.107 39.000 -0.110 0.000 1.332 116 F HN 0.295 nan 8.300 nan 0.000 0.490 117 I N 0.930 121.474 120.570 -0.043 0.000 2.656 117 I HA 0.477 4.653 4.170 0.010 0.000 0.292 117 I C -1.909 174.097 176.117 -0.184 0.000 1.144 117 I CA -0.521 60.821 61.300 0.071 0.000 1.038 117 I CB 1.886 40.007 38.000 0.200 0.000 1.244 117 I HN 0.442 nan 8.210 nan 0.000 0.420 118 F N 7.368 127.410 119.950 0.152 0.000 2.477 118 F HA 0.573 5.106 4.527 0.010 0.000 0.335 118 F C -2.360 173.357 175.800 -0.137 0.000 1.130 118 F CA -2.008 55.997 58.000 0.009 0.000 0.948 118 F CB 1.586 40.598 39.000 0.019 0.000 1.154 118 F HN 0.203 nan 8.300 nan 0.000 0.439 119 P HA 0.244 nan 4.420 nan 0.000 0.281 119 P C -2.535 174.628 177.300 -0.229 0.000 1.249 119 P CA -1.511 61.270 63.100 -0.533 0.000 0.810 119 P CB 0.102 31.296 31.700 -0.843 0.000 1.008 120 P HA -0.003 nan 4.420 nan 0.000 0.266 120 P C -0.105 177.108 177.300 -0.146 0.000 1.195 120 P CA 0.183 63.150 63.100 -0.222 0.000 0.768 120 P CB 0.214 31.692 31.700 -0.371 0.000 0.838 121 S N 1.459 117.100 115.700 -0.099 0.000 2.576 121 S HA 0.007 4.483 4.470 0.010 0.000 0.272 121 S C 0.868 175.434 174.600 -0.057 0.000 1.352 121 S CA -0.220 57.943 58.200 -0.062 0.000 1.021 121 S CB 0.322 63.493 63.200 -0.048 0.000 0.887 121 S HN 0.371 nan 8.310 nan 0.000 0.542 122 D N 0.695 121.079 120.400 -0.027 0.000 2.144 122 D HA -0.096 4.550 4.640 0.010 0.000 0.200 122 D C 1.782 178.072 176.300 -0.017 0.000 0.978 122 D CA 1.365 55.359 54.000 -0.010 0.000 0.833 122 D CB -0.392 40.412 40.800 0.007 0.000 0.961 122 D HN 0.885 nan 8.370 nan 0.000 0.470 123 E N 0.560 120.746 120.200 -0.023 0.000 2.097 123 E HA -0.254 4.102 4.350 0.010 0.000 0.196 123 E C 1.940 178.520 176.600 -0.033 0.000 1.000 123 E CA 1.124 57.510 56.400 -0.023 0.000 0.804 123 E CB 0.047 29.733 29.700 -0.025 0.000 0.740 123 E HN 0.266 nan 8.360 nan 0.000 0.454 124 Q N -0.023 119.746 119.800 -0.051 0.000 2.245 124 Q HA -0.080 4.266 4.340 0.010 0.000 0.201 124 Q C 2.259 178.217 176.000 -0.070 0.000 0.955 124 Q CA 0.396 56.159 55.803 -0.066 0.000 0.870 124 Q CB 0.133 28.817 28.738 -0.091 0.000 0.945 124 Q HN 0.372 nan 8.270 nan 0.000 0.461 125 L N 0.461 121.645 121.223 -0.066 0.000 2.072 125 L HA -0.157 4.189 4.340 0.010 0.000 0.205 125 L C 2.363 179.229 176.870 -0.008 0.000 1.079 125 L CA 1.233 56.046 54.840 -0.044 0.000 0.752 125 L CB -0.176 41.877 42.059 -0.011 0.000 0.906 125 L HN 0.129 nan 8.230 nan 0.000 0.436 126 K N -0.195 120.203 120.400 -0.004 0.000 2.152 126 K HA -0.160 4.165 4.320 0.010 0.000 0.206 126 K C 2.028 178.627 176.600 -0.002 0.000 1.048 126 K CA 1.755 58.044 56.287 0.004 0.000 0.933 126 K CB -0.183 32.318 32.500 0.002 0.000 0.721 126 K HN 0.378 nan 8.250 nan 0.000 0.447 127 S N -1.016 114.676 115.700 -0.013 0.000 2.562 127 S HA 0.119 4.595 4.470 0.010 0.000 0.221 127 S C 1.324 175.915 174.600 -0.015 0.000 0.975 127 S CA 0.381 58.572 58.200 -0.015 0.000 0.918 127 S CB 0.538 63.725 63.200 -0.023 0.000 0.772 127 S HN 0.457 nan 8.310 nan 0.000 0.531 128 G N -0.133 108.658 108.800 -0.014 0.000 2.184 128 G HA2 -0.129 3.836 3.960 0.010 0.000 0.206 128 G HA3 -0.129 3.836 3.960 0.010 0.000 0.206 128 G C 0.019 174.907 174.900 -0.021 0.000 0.995 128 G CA -0.076 45.020 45.100 -0.007 0.000 0.651 128 G HN 0.634 nan 8.290 nan 0.000 0.511 129 T N 0.310 114.834 114.554 -0.051 0.000 2.893 129 T HA 0.753 5.109 4.350 0.010 0.000 0.293 129 T C -0.136 174.474 174.700 -0.150 0.000 1.027 129 T CA 0.308 62.360 62.100 -0.079 0.000 0.988 129 T CB 2.060 70.884 68.868 -0.073 0.000 1.043 129 T HN 1.413 nan 8.240 nan 0.000 0.461 130 A N 1.877 124.569 122.820 -0.214 0.000 2.276 130 A HA 0.711 5.037 4.320 0.010 0.000 0.316 130 A C 0.031 177.423 177.584 -0.321 0.000 1.229 130 A CA -0.619 51.178 52.037 -0.401 0.000 0.851 130 A CB 0.592 19.164 19.000 -0.714 0.000 1.165 130 A HN 0.651 nan 8.150 nan 0.000 0.513 131 S N 1.781 117.303 115.700 -0.297 0.000 2.601 131 S HA 0.406 4.882 4.470 0.010 0.000 0.312 131 S C -0.266 174.209 174.600 -0.209 0.000 1.107 131 S CA -0.434 57.630 58.200 -0.226 0.000 1.129 131 S CB 0.781 63.888 63.200 -0.155 0.000 0.982 131 S HN 0.576 nan 8.310 nan 0.000 0.469 132 V N 3.772 123.543 119.914 -0.239 0.000 2.498 132 V HA 0.405 4.531 4.120 0.010 0.000 0.279 132 V C 0.053 176.192 176.094 0.075 0.000 1.048 132 V CA -0.555 61.693 62.300 -0.086 0.000 0.967 132 V CB 1.204 32.951 31.823 -0.126 0.000 0.988 132 V HN 0.541 nan 8.190 nan 0.000 0.473 133 V N 4.471 124.558 119.914 0.289 0.000 2.378 133 V HA 0.323 4.448 4.120 0.010 0.000 0.288 133 V C -0.113 176.325 176.094 0.573 0.000 1.016 133 V CA -0.433 62.078 62.300 0.353 0.000 0.840 133 V CB 1.572 33.467 31.823 0.120 0.000 0.994 133 V HN 1.057 nan 8.190 nan 0.000 0.431 134 c N 7.265 126.199 118.600 0.557 0.000 2.329 134 c HA 0.822 5.398 4.570 0.010 0.000 0.329 134 c C -0.379 173.888 174.090 0.294 0.000 1.275 134 c CA -0.583 55.969 56.329 0.373 0.000 1.726 134 c CB 0.445 42.990 42.510 0.059 0.000 2.291 134 c HN 0.865 nan 8.230 nan 0.000 0.514 135 L N 7.050 128.474 121.223 0.335 0.000 2.329 135 L HA 0.726 5.071 4.340 0.010 0.000 0.279 135 L C -1.012 175.995 176.870 0.228 0.000 1.014 135 L CA -0.220 54.778 54.840 0.262 0.000 0.814 135 L CB 1.343 43.558 42.059 0.260 0.000 1.257 135 L HN 0.654 nan 8.230 nan 0.000 0.424 136 L N 4.251 125.571 121.223 0.161 0.000 2.322 136 L HA 0.532 4.878 4.340 0.010 0.000 0.281 136 L C -0.785 176.251 176.870 0.276 0.000 1.014 136 L CA -0.649 54.259 54.840 0.114 0.000 0.815 136 L CB 1.630 43.581 42.059 -0.180 0.000 1.247 136 L HN 0.644 nan 8.230 nan 0.000 0.421 137 N N 2.505 121.379 118.700 0.290 0.000 2.372 137 N HA 0.305 5.051 4.740 0.010 0.000 0.285 137 N C -0.956 174.724 175.510 0.283 0.000 1.008 137 N CA -0.430 52.792 53.050 0.288 0.000 0.880 137 N CB 0.883 39.505 38.487 0.224 0.000 1.239 137 N HN 0.490 nan 8.380 nan 0.000 0.484 138 N N 1.857 120.680 118.700 0.205 0.000 2.620 138 N HA -0.238 4.508 4.740 0.010 0.000 0.293 138 N C -1.311 174.324 175.510 0.208 0.000 1.178 138 N CA 0.997 54.117 53.050 0.117 0.000 0.750 138 N CB -1.454 37.071 38.487 0.064 0.000 0.949 138 N HN 0.452 nan 8.380 nan 0.000 0.555 139 F N -1.092 118.910 119.950 0.087 0.000 2.611 139 F HA 0.863 5.395 4.527 0.009 0.000 0.324 139 F C -0.571 175.403 175.800 0.291 0.000 1.061 139 F CA -1.566 56.484 58.000 0.083 0.000 0.954 139 F CB 1.464 40.392 39.000 -0.120 0.000 1.301 139 F HN 0.127 nan 8.300 nan 0.000 0.482 140 Y N 1.360 121.863 120.300 0.337 0.000 2.519 140 Y HA 0.598 5.154 4.550 0.010 0.000 0.336 140 Y C -3.031 173.147 175.900 0.464 0.000 1.089 140 Y CA -2.203 56.094 58.100 0.329 0.000 1.025 140 Y CB 2.616 41.177 38.460 0.168 0.000 1.318 140 Y HN 0.460 nan 8.280 nan 0.000 0.452 141 P HA 0.304 nan 4.420 nan 0.000 0.302 141 P C 0.112 177.216 177.300 -0.327 0.000 1.307 141 P CA -0.308 62.123 63.100 -1.115 0.000 0.754 141 P CB 0.881 32.086 31.700 -0.825 0.000 1.298 142 R N -0.423 119.760 120.500 -0.527 0.000 2.193 142 R HA -0.035 4.311 4.340 0.010 0.000 0.213 142 R C -0.179 176.060 176.300 -0.102 0.000 1.055 142 R CA 0.784 56.574 56.100 -0.517 0.000 0.995 142 R CB -0.267 29.446 30.300 -0.979 0.000 0.893 142 R HN 0.456 nan 8.270 nan 0.000 0.459 143 E N 0.726 120.842 120.200 -0.139 0.000 2.383 143 E HA 0.151 4.507 4.350 0.010 0.000 0.257 143 E C -0.947 175.627 176.600 -0.044 0.000 1.079 143 E CA 0.282 56.624 56.400 -0.096 0.000 0.934 143 E CB 1.241 30.853 29.700 -0.147 0.000 0.978 143 E HN 0.315 nan 8.360 nan 0.000 0.462 144 A N 2.329 125.154 122.820 0.008 0.000 2.539 144 A HA 0.812 5.138 4.320 0.010 0.000 0.296 144 A C -0.877 176.690 177.584 -0.029 0.000 1.073 144 A CA -0.675 51.359 52.037 -0.004 0.000 0.700 144 A CB 1.461 20.447 19.000 -0.024 0.000 1.296 144 A HN 0.424 nan 8.150 nan 0.000 0.405 145 K N 0.315 120.688 120.400 -0.045 0.000 2.450 145 K HA 0.724 5.050 4.320 0.010 0.000 0.257 145 K C -1.236 175.324 176.600 -0.067 0.000 0.953 145 K CA -0.346 55.916 56.287 -0.042 0.000 0.844 145 K CB 1.466 33.944 32.500 -0.037 0.000 1.103 145 K HN 1.860 nan 8.250 nan 0.000 0.429 146 V N 3.859 123.727 119.914 -0.077 0.000 2.378 146 V HA 0.436 4.562 4.120 0.010 0.000 0.288 146 V C -0.870 175.128 176.094 -0.161 0.000 1.016 146 V CA -0.415 61.796 62.300 -0.148 0.000 0.840 146 V CB 1.395 33.105 31.823 -0.188 0.000 0.994 146 V HN 0.937 nan 8.190 nan 0.000 0.431 147 Q N 5.396 125.087 119.800 -0.181 0.000 2.293 147 Q HA 0.401 4.747 4.340 0.010 0.000 0.261 147 Q C -1.443 174.443 176.000 -0.189 0.000 0.960 147 Q CA -0.396 55.343 55.803 -0.107 0.000 0.882 147 Q CB 2.340 31.059 28.738 -0.031 0.000 1.275 147 Q HN 0.778 nan 8.270 nan 0.000 0.445 148 W N 2.085 123.410 121.300 0.042 0.000 2.316 148 W HA 0.335 5.000 4.660 0.008 0.000 0.321 148 W C -0.091 176.451 176.519 0.039 0.000 1.203 148 W CA -0.265 57.114 57.345 0.058 0.000 1.214 148 W CB 0.885 30.391 29.460 0.078 0.000 1.169 148 W HN 0.284 nan 8.180 nan 0.000 0.561 149 K N 2.113 122.701 120.400 0.313 0.000 2.637 149 K HA 0.391 4.717 4.320 0.010 0.000 0.248 149 K C -1.445 175.226 176.600 0.119 0.000 0.971 149 K CA -0.680 55.701 56.287 0.157 0.000 0.858 149 K CB 1.834 34.374 32.500 0.067 0.000 1.170 149 K HN 0.130 nan 8.250 nan 0.000 0.443 150 V N 3.405 123.350 119.914 0.052 0.000 2.364 150 V HA 0.122 4.248 4.120 0.010 0.000 0.272 150 V C -0.069 176.012 176.094 -0.023 0.000 1.036 150 V CA -0.483 61.748 62.300 -0.115 0.000 0.880 150 V CB 0.969 32.677 31.823 -0.191 0.000 0.991 150 V HN 0.847 nan 8.190 nan 0.000 0.460 151 D N 4.438 124.815 120.400 -0.040 0.000 2.689 151 D HA -0.208 4.438 4.640 0.010 0.000 0.237 151 D C 0.924 177.222 176.300 -0.004 0.000 1.148 151 D CA 1.172 55.166 54.000 -0.010 0.000 0.656 151 D CB -0.963 39.855 40.800 0.030 0.000 1.050 151 D HN 0.918 nan 8.370 nan 0.000 0.426 152 N N -1.668 117.018 118.700 -0.023 0.000 2.721 152 N HA -0.268 4.478 4.740 0.010 0.000 0.249 152 N C -0.955 174.561 175.510 0.011 0.000 1.072 152 N CA 1.352 54.397 53.050 -0.008 0.000 0.710 152 N CB -0.934 37.540 38.487 -0.021 0.000 0.993 152 N HN 0.610 nan 8.380 nan 0.000 0.547 153 A N 0.639 123.473 122.820 0.024 0.000 2.343 153 A HA 0.657 4.983 4.320 0.010 0.000 0.308 153 A C 0.188 177.796 177.584 0.040 0.000 1.092 153 A CA -0.677 51.377 52.037 0.028 0.000 0.751 153 A CB 0.957 19.975 19.000 0.030 0.000 1.203 153 A HN 0.243 nan 8.150 nan 0.000 0.452 154 L N 3.104 124.353 121.223 0.043 0.000 2.410 154 L HA 0.146 4.492 4.340 0.010 0.000 0.273 154 L C 0.259 177.172 176.870 0.072 0.000 1.144 154 L CA -0.492 54.387 54.840 0.065 0.000 0.863 154 L CB 0.494 42.582 42.059 0.048 0.000 1.140 154 L HN 0.664 nan 8.230 nan 0.000 0.463 155 Q N 2.313 122.184 119.800 0.118 0.000 2.354 155 Q HA 0.426 4.772 4.340 0.010 0.000 0.244 155 Q C -0.614 175.440 176.000 0.090 0.000 0.969 155 Q CA -0.129 55.735 55.803 0.102 0.000 0.885 155 Q CB 1.738 30.561 28.738 0.141 0.000 1.241 155 Q HN 0.556 nan 8.270 nan 0.000 0.461 156 S N -0.759 114.976 115.700 0.057 0.000 2.572 156 S HA 0.548 5.024 4.470 0.010 0.000 0.274 156 S C 0.242 174.861 174.600 0.033 0.000 1.150 156 S CA -0.126 58.105 58.200 0.050 0.000 0.944 156 S CB 1.718 64.941 63.200 0.038 0.000 1.071 156 S HN 0.848 nan 8.310 nan 0.000 0.479 157 G N 2.651 111.472 108.800 0.035 0.000 2.153 157 G HA2 -0.274 3.692 3.960 0.010 0.000 0.252 157 G HA3 -0.274 3.692 3.960 0.010 0.000 0.252 157 G C 0.077 174.979 174.900 0.004 0.000 0.994 157 G CA 0.608 45.721 45.100 0.021 0.000 0.698 157 G HN 0.833 nan 8.290 nan 0.000 0.521 158 N N -0.370 118.326 118.700 -0.005 0.000 2.238 158 N HA 0.358 5.104 4.740 0.010 0.000 0.235 158 N C 0.262 175.718 175.510 -0.091 0.000 1.209 158 N CA 0.576 53.598 53.050 -0.048 0.000 0.879 158 N CB 0.371 38.820 38.487 -0.064 0.000 1.136 158 N HN 0.918 nan 8.380 nan 0.000 0.517 159 S N -0.691 114.992 115.700 -0.029 0.000 2.632 159 S HA 0.628 5.104 4.470 0.010 0.000 0.289 159 S C -1.192 173.446 174.600 0.063 0.000 1.115 159 S CA -0.627 57.571 58.200 -0.005 0.000 0.889 159 S CB 2.491 65.759 63.200 0.114 0.000 1.116 159 S HN 0.108 nan 8.310 nan 0.000 0.486 160 Q N 0.597 120.448 119.800 0.085 0.000 2.284 160 Q HA 0.372 4.718 4.340 0.010 0.000 0.269 160 Q C -1.406 174.658 176.000 0.108 0.000 1.026 160 Q CA -0.499 55.352 55.803 0.080 0.000 0.831 160 Q CB 2.698 31.462 28.738 0.043 0.000 1.322 160 Q HN 0.771 nan 8.270 nan 0.000 0.419 161 E N 0.722 120.983 120.200 0.102 0.000 2.283 161 E HA 0.445 4.801 4.350 0.010 0.000 0.271 161 E C -0.793 175.856 176.600 0.082 0.000 1.031 161 E CA -0.409 56.054 56.400 0.105 0.000 0.868 161 E CB 1.747 31.506 29.700 0.098 0.000 1.094 161 E HN 0.247 nan 8.360 nan 0.000 0.401 162 S N 1.824 117.576 115.700 0.087 0.000 2.789 162 S HA 0.306 4.782 4.470 0.010 0.000 0.286 162 S C -0.945 173.709 174.600 0.090 0.000 1.153 162 S CA -0.676 57.568 58.200 0.074 0.000 1.084 162 S CB 0.479 63.713 63.200 0.057 0.000 1.036 162 S HN 0.254 nan 8.310 nan 0.000 0.484 163 V N 4.394 124.362 119.914 0.090 0.000 2.743 163 V HA 0.560 4.686 4.120 0.010 0.000 0.301 163 V C 1.096 177.256 176.094 0.110 0.000 1.057 163 V CA -0.648 61.718 62.300 0.110 0.000 1.006 163 V CB 1.661 33.530 31.823 0.077 0.000 1.024 163 V HN 0.938 nan 8.190 nan 0.000 0.473 164 T N 0.652 115.281 114.554 0.126 0.000 2.847 164 T HA 0.391 4.746 4.350 0.010 0.000 0.279 164 T C -0.131 174.654 174.700 0.141 0.000 0.984 164 T CA -0.804 61.356 62.100 0.100 0.000 0.988 164 T CB 0.902 69.799 68.868 0.048 0.000 1.040 164 T HN 0.610 nan 8.240 nan 0.000 0.528 165 E N 0.899 121.154 120.200 0.092 0.000 2.366 165 E HA 0.079 4.435 4.350 0.010 0.000 0.266 165 E C 0.156 176.604 176.600 -0.253 0.000 1.051 165 E CA -0.318 56.133 56.400 0.084 0.000 0.884 165 E CB 0.632 30.461 29.700 0.215 0.000 1.006 165 E HN 0.696 nan 8.360 nan 0.000 0.417 166 Q N 1.964 121.317 119.800 -0.744 0.000 2.269 166 Q HA -0.120 4.226 4.340 0.010 0.000 0.300 166 Q C -0.044 175.419 176.000 -0.895 0.000 1.070 166 Q CA 0.382 55.420 55.803 -1.274 0.000 0.957 166 Q CB 0.440 28.215 28.738 -1.605 0.000 1.131 166 Q HN 0.373 nan 8.270 nan 0.000 0.377 167 D N 1.884 121.940 120.400 -0.574 0.000 2.458 167 D HA -0.056 4.590 4.640 0.010 0.000 0.243 167 D C 0.632 176.802 176.300 -0.218 0.000 1.146 167 D CA 0.372 54.195 54.000 -0.295 0.000 0.877 167 D CB 0.952 41.621 40.800 -0.219 0.000 1.176 167 D HN 0.709 nan 8.370 nan 0.000 0.461 168 S N 3.675 119.333 115.700 -0.070 0.000 2.515 168 S HA -0.074 4.402 4.470 0.010 0.000 0.231 168 S C 1.207 175.804 174.600 -0.006 0.000 0.987 168 S CA 0.459 58.672 58.200 0.023 0.000 0.936 168 S CB 0.253 63.508 63.200 0.090 0.000 0.766 168 S HN 0.436 nan 8.310 nan 0.000 0.528 169 K N 1.522 121.897 120.400 -0.041 0.000 2.262 169 K HA 0.147 4.473 4.320 0.010 0.000 0.200 169 K C 0.502 177.066 176.600 -0.060 0.000 1.058 169 K CA 1.354 57.619 56.287 -0.037 0.000 0.974 169 K CB -0.313 32.171 32.500 -0.027 0.000 0.910 169 K HN 0.643 nan 8.250 nan 0.000 0.484 170 D N -0.626 119.720 120.400 -0.089 0.000 2.469 170 D HA 0.117 4.763 4.640 0.010 0.000 0.213 170 D C -0.257 175.948 176.300 -0.159 0.000 1.135 170 D CA -0.094 53.845 54.000 -0.101 0.000 0.834 170 D CB 0.804 41.562 40.800 -0.071 0.000 1.009 170 D HN -0.187 nan 8.370 nan 0.000 0.507 171 S N -0.531 115.037 115.700 -0.220 0.000 3.490 171 S HA -0.185 4.291 4.470 0.010 0.000 0.301 171 S C 0.481 174.861 174.600 -0.367 0.000 1.233 171 S CA 1.015 59.025 58.200 -0.317 0.000 0.914 171 S CB -2.478 60.554 63.200 -0.279 0.000 1.047 171 S HN 0.728 nan 8.310 nan 0.000 0.602 172 T N -1.174 113.175 114.554 -0.342 0.000 2.936 172 T HA 0.783 5.138 4.350 0.010 0.000 0.282 172 T C -0.353 174.007 174.700 -0.566 0.000 1.003 172 T CA -0.661 61.264 62.100 -0.291 0.000 1.005 172 T CB 1.156 69.954 68.868 -0.118 0.000 1.097 172 T HN 0.168 nan 8.240 nan 0.000 0.532 173 Y N -0.634 119.428 120.300 -0.396 0.000 2.549 173 Y HA 0.648 5.204 4.550 0.011 0.000 0.339 173 Y C 0.467 176.095 175.900 -0.452 0.000 1.053 173 Y CA -0.945 56.864 58.100 -0.486 0.000 1.105 173 Y CB 2.442 40.487 38.460 -0.691 0.000 1.258 173 Y HN 0.703 nan 8.280 nan 0.000 0.478 174 S N 1.911 117.611 115.700 0.000 0.000 2.526 174 S HA 0.647 5.123 4.470 0.010 0.000 0.293 174 S C -1.480 173.288 174.600 0.281 0.000 1.092 174 S CA -0.728 57.593 58.200 0.201 0.000 0.980 174 S CB 1.436 64.714 63.200 0.130 0.000 1.048 174 S HN 0.550 nan 8.310 nan 0.000 0.483 175 L N 2.664 124.145 121.223 0.430 0.000 2.354 175 L HA 0.797 5.143 4.340 0.010 0.000 0.269 175 L C -0.514 176.468 176.870 0.187 0.000 1.005 175 L CA -0.268 54.749 54.840 0.296 0.000 0.819 175 L CB 1.907 44.179 42.059 0.354 0.000 1.311 175 L HN 0.751 nan 8.230 nan 0.000 0.423 176 S N 2.338 118.124 115.700 0.144 0.000 2.500 176 S HA 0.665 5.141 4.470 0.010 0.000 0.301 176 S C -0.867 173.825 174.600 0.153 0.000 1.092 176 S CA -0.535 57.744 58.200 0.131 0.000 1.030 176 S CB 1.885 65.136 63.200 0.085 0.000 1.031 176 S HN 0.611 nan 8.310 nan 0.000 0.483 177 S N 1.650 117.478 115.700 0.213 0.000 2.503 177 S HA 0.787 5.263 4.470 0.010 0.000 0.301 177 S C -1.088 173.757 174.600 0.409 0.000 1.087 177 S CA -0.421 57.967 58.200 0.314 0.000 1.042 177 S CB 1.372 64.782 63.200 0.351 0.000 1.043 177 S HN 0.849 nan 8.310 nan 0.000 0.489 178 T N 4.409 119.140 114.554 0.294 0.000 3.078 178 T HA 0.286 4.642 4.350 0.010 0.000 0.328 178 T C -1.022 173.599 174.700 -0.131 0.000 0.987 178 T CA -0.407 61.752 62.100 0.098 0.000 1.049 178 T CB 0.734 69.624 68.868 0.036 0.000 1.011 178 T HN 0.488 nan 8.240 nan 0.000 0.463 179 L N 3.995 124.912 121.223 -0.510 0.000 2.313 179 L HA 0.565 4.911 4.340 0.010 0.000 0.282 179 L C -0.131 176.497 176.870 -0.404 0.000 1.092 179 L CA 0.630 55.044 54.840 -0.708 0.000 0.831 179 L CB 0.531 41.720 42.059 -1.450 0.000 1.159 179 L HN 0.526 nan 8.230 nan 0.000 0.442 180 T N 6.796 121.192 114.554 -0.262 0.000 2.797 180 T HA 0.694 5.050 4.350 0.010 0.000 0.279 180 T C -0.517 174.100 174.700 -0.138 0.000 0.991 180 T CA -0.366 61.624 62.100 -0.184 0.000 0.979 180 T CB 0.885 69.677 68.868 -0.126 0.000 0.943 180 T HN 0.471 nan 8.240 nan 0.000 0.444 181 L N 2.178 123.327 121.223 -0.124 0.000 2.445 181 L HA 0.502 4.848 4.340 0.010 0.000 0.262 181 L C 0.528 177.376 176.870 -0.038 0.000 0.974 181 L CA -1.247 53.559 54.840 -0.056 0.000 0.822 181 L CB 2.287 44.346 42.059 -0.000 0.000 1.339 181 L HN 0.758 nan 8.230 nan 0.000 0.409 182 S N 0.674 116.372 115.700 -0.004 0.000 2.561 182 S HA -0.070 4.406 4.470 0.010 0.000 0.294 182 S C 0.965 175.601 174.600 0.060 0.000 1.294 182 S CA -0.011 58.199 58.200 0.016 0.000 1.055 182 S CB 0.754 63.969 63.200 0.024 0.000 0.819 182 S HN 0.840 nan 8.310 nan 0.000 0.503 183 K N 2.382 122.814 120.400 0.053 0.000 2.152 183 K HA -0.166 4.159 4.320 0.010 0.000 0.206 183 K C 2.183 178.874 176.600 0.150 0.000 1.048 183 K CA 1.325 57.679 56.287 0.111 0.000 0.933 183 K CB -0.781 31.761 32.500 0.070 0.000 0.721 183 K HN 0.825 nan 8.250 nan 0.000 0.447 184 A N 1.276 124.155 122.820 0.098 0.000 1.877 184 A HA -0.208 4.118 4.320 0.010 0.000 0.216 184 A C 1.714 179.362 177.584 0.107 0.000 1.186 184 A CA 2.122 54.212 52.037 0.087 0.000 0.620 184 A CB -0.690 18.344 19.000 0.057 0.000 0.822 184 A HN 0.399 nan 8.150 nan 0.000 0.443 185 D N -2.246 118.220 120.400 0.111 0.000 2.117 185 D HA -0.125 4.521 4.640 0.010 0.000 0.198 185 D C 1.734 178.152 176.300 0.197 0.000 0.982 185 D CA 1.433 55.503 54.000 0.117 0.000 0.828 185 D CB -0.263 40.586 40.800 0.083 0.000 0.967 185 D HN 0.523 nan 8.370 nan 0.000 0.464 186 Y N 1.725 122.088 120.300 0.104 0.000 2.128 186 Y HA -0.163 4.393 4.550 0.010 0.000 0.284 186 Y C 1.736 177.778 175.900 0.236 0.000 1.154 186 Y CA 1.588 59.795 58.100 0.179 0.000 1.149 186 Y CB -0.210 38.280 38.460 0.050 0.000 0.976 186 Y HN -0.015 nan 8.280 nan 0.000 0.505 187 E N 0.260 120.528 120.200 0.113 0.000 2.510 187 E HA -0.170 4.185 4.350 0.010 0.000 0.202 187 E C 0.995 177.602 176.600 0.011 0.000 1.072 187 E CA 0.909 57.315 56.400 0.010 0.000 0.883 187 E CB -0.139 29.609 29.700 0.081 0.000 0.818 187 E HN 0.547 nan 8.360 nan 0.000 0.548 188 K N -0.544 119.899 120.400 0.072 0.000 2.646 188 K HA 0.155 4.481 4.320 0.010 0.000 0.206 188 K C -0.488 176.212 176.600 0.166 0.000 1.069 188 K CA -0.197 56.142 56.287 0.086 0.000 1.067 188 K CB 0.398 32.964 32.500 0.110 0.000 0.807 188 K HN -0.066 nan 8.250 nan 0.000 0.482 189 H N -1.504 117.512 119.070 -0.091 0.000 2.943 189 H HA 0.558 5.121 4.556 0.011 0.000 0.323 189 H C 0.319 175.502 175.328 -0.242 0.000 1.296 189 H CA 0.192 56.124 56.048 -0.192 0.000 1.155 189 H CB 2.167 31.759 29.762 -0.282 0.000 1.882 189 H HN 0.005 nan 8.280 nan 0.000 0.553 190 K N -0.250 119.966 120.400 -0.307 0.000 2.763 190 K HA 0.462 4.788 4.320 0.010 0.000 0.207 190 K C -0.260 176.165 176.600 -0.292 0.000 1.532 190 K CA 0.882 57.031 56.287 -0.230 0.000 1.059 190 K CB 0.031 32.392 32.500 -0.231 0.000 1.854 190 K HN 0.218 nan 8.250 nan 0.000 0.497 191 V N 2.335 122.020 119.914 -0.382 0.000 2.370 191 V HA 0.491 4.617 4.120 0.010 0.000 0.279 191 V C -1.302 174.477 176.094 -0.524 0.000 1.029 191 V CA -0.678 61.406 62.300 -0.360 0.000 0.870 191 V CB 0.544 32.246 31.823 -0.201 0.000 0.984 191 V HN 0.466 nan 8.190 nan 0.000 0.451 192 Y N 3.513 123.573 120.300 -0.401 0.000 2.575 192 Y HA 0.682 5.237 4.550 0.009 0.000 0.326 192 Y C 0.476 176.292 175.900 -0.140 0.000 0.979 192 Y CA -0.408 57.493 58.100 -0.330 0.000 1.286 192 Y CB 1.557 39.581 38.460 -0.726 0.000 1.093 192 Y HN 0.706 nan 8.280 nan 0.000 0.501 193 A N 1.877 124.793 122.820 0.159 0.000 2.325 193 A HA 0.675 5.001 4.320 0.010 0.000 0.333 193 A C -1.077 176.511 177.584 0.007 0.000 1.155 193 A CA -0.605 51.479 52.037 0.078 0.000 0.814 193 A CB 0.974 19.978 19.000 0.006 0.000 1.206 193 A HN 0.776 nan 8.150 nan 0.000 0.482 194 c N 2.136 120.643 118.600 -0.155 0.000 2.316 194 c HA 0.656 5.232 4.570 0.010 0.000 0.324 194 c C -0.411 173.520 174.090 -0.264 0.000 1.226 194 c CA -0.402 55.664 56.329 -0.440 0.000 1.450 194 c CB -0.260 41.986 42.510 -0.440 0.000 2.123 194 c HN 0.874 nan 8.230 nan 0.000 0.454 195 E N 5.312 125.356 120.200 -0.259 0.000 2.186 195 E HA 0.479 4.835 4.350 0.010 0.000 0.255 195 E C -1.334 175.173 176.600 -0.155 0.000 0.881 195 E CA -0.263 56.041 56.400 -0.160 0.000 0.752 195 E CB 1.465 31.101 29.700 -0.108 0.000 1.176 195 E HN 0.595 nan 8.360 nan 0.000 0.421 196 V N 4.087 123.919 119.914 -0.137 0.000 2.432 196 V HA 0.259 4.385 4.120 0.010 0.000 0.275 196 V C 0.214 176.262 176.094 -0.075 0.000 1.043 196 V CA -0.438 61.788 62.300 -0.122 0.000 0.925 196 V CB 1.374 33.112 31.823 -0.141 0.000 0.985 196 V HN 0.656 nan 8.190 nan 0.000 0.466 197 T N 4.604 119.124 114.554 -0.058 0.000 2.799 197 T HA 0.593 4.949 4.350 0.010 0.000 0.286 197 T C -0.600 174.107 174.700 0.010 0.000 0.973 197 T CA -0.289 61.794 62.100 -0.028 0.000 1.035 197 T CB 0.847 69.691 68.868 -0.039 0.000 0.932 197 T HN 0.870 nan 8.240 nan 0.000 0.469 198 H N 0.503 119.524 119.070 -0.083 0.000 3.016 198 H HA 0.300 4.862 4.556 0.010 0.000 0.362 198 H C 0.800 176.107 175.328 -0.035 0.000 1.233 198 H CA -0.679 55.323 56.048 -0.077 0.000 1.124 198 H CB 1.900 31.593 29.762 -0.114 0.000 1.850 198 H HN 0.575 nan 8.280 nan 0.000 0.549 199 Q N 1.937 121.492 119.800 -0.408 0.000 2.224 199 Q HA -0.022 4.324 4.340 0.010 0.000 0.203 199 Q C 1.075 177.115 176.000 0.065 0.000 0.970 199 Q CA 1.827 57.540 55.803 -0.150 0.000 0.865 199 Q CB -0.127 28.483 28.738 -0.214 0.000 0.922 199 Q HN 0.840 nan 8.270 nan 0.000 0.445 200 G N 0.065 109.046 108.800 0.301 0.000 2.939 200 G HA2 0.100 4.066 3.960 0.010 0.000 0.210 200 G HA3 0.100 4.066 3.960 0.010 0.000 0.210 200 G C -0.005 174.983 174.900 0.147 0.000 1.160 200 G CA -0.301 44.936 45.100 0.228 0.000 0.770 200 G HN 0.187 nan 8.290 nan 0.000 0.543 201 L N 1.507 122.822 121.223 0.153 0.000 2.270 201 L HA 0.394 4.740 4.340 0.010 0.000 0.286 201 L C 1.694 178.588 176.870 0.039 0.000 1.059 201 L CA -0.283 54.599 54.840 0.070 0.000 0.839 201 L CB 0.928 43.022 42.059 0.058 0.000 1.221 201 L HN 0.057 nan 8.230 nan 0.000 0.431 202 S N 1.994 117.709 115.700 0.025 0.000 2.407 202 S HA -0.093 4.383 4.470 0.010 0.000 0.235 202 S C 0.727 175.329 174.600 0.003 0.000 1.036 202 S CA 1.364 59.572 58.200 0.013 0.000 1.013 202 S CB 0.025 63.230 63.200 0.008 0.000 0.820 202 S HN 0.825 nan 8.310 nan 0.000 0.476 203 S N -0.668 115.031 115.700 -0.002 0.000 2.543 203 S HA 0.556 5.032 4.470 0.010 0.000 0.274 203 S C -3.433 171.157 174.600 -0.017 0.000 1.149 203 S CA -1.447 56.747 58.200 -0.010 0.000 0.866 203 S CB 1.053 64.246 63.200 -0.012 0.000 1.111 203 S HN -0.007 nan 8.310 nan 0.000 0.457 204 P HA 0.095 nan 4.420 nan 0.000 0.259 204 P C -0.836 176.439 177.300 -0.043 0.000 1.163 204 P CA -0.056 63.023 63.100 -0.035 0.000 0.760 204 P CB 0.227 31.903 31.700 -0.039 0.000 0.762 205 V N 4.679 124.561 119.914 -0.053 0.000 2.334 205 V HA 0.211 4.337 4.120 0.010 0.000 0.267 205 V C 0.601 176.650 176.094 -0.075 0.000 1.040 205 V CA -0.130 62.134 62.300 -0.061 0.000 0.866 205 V CB 0.824 32.605 31.823 -0.070 0.000 1.019 205 V HN 0.644 nan 8.190 nan 0.000 0.468 206 T N 3.272 117.786 114.554 -0.067 0.000 2.795 206 T HA 0.555 4.910 4.350 0.010 0.000 0.282 206 T C -0.470 174.193 174.700 -0.062 0.000 0.980 206 T CA -0.884 61.172 62.100 -0.074 0.000 1.012 206 T CB 1.588 70.418 68.868 -0.064 0.000 0.936 206 T HN 0.382 nan 8.240 nan 0.000 0.457 207 K N 2.098 122.461 120.400 -0.062 0.000 2.207 207 K HA 0.656 4.982 4.320 0.010 0.000 0.255 207 K C -0.356 176.257 176.600 0.021 0.000 0.941 207 K CA -0.593 55.675 56.287 -0.031 0.000 0.825 207 K CB 2.130 34.602 32.500 -0.046 0.000 1.119 207 K HN 0.975 nan 8.250 nan 0.000 0.430 208 S N 1.318 117.055 115.700 0.062 0.000 2.705 208 S HA 0.779 5.255 4.470 0.010 0.000 0.280 208 S C -1.051 173.681 174.600 0.219 0.000 1.174 208 S CA -0.934 57.333 58.200 0.111 0.000 0.823 208 S CB 1.198 64.404 63.200 0.011 0.000 1.162 208 S HN 0.498 nan 8.310 nan 0.000 0.487 209 F N -2.022 118.016 119.950 0.147 0.000 2.601 209 F HA 0.865 5.397 4.527 0.009 0.000 0.309 209 F C -0.655 175.249 175.800 0.172 0.000 1.089 209 F CA -0.773 57.310 58.000 0.139 0.000 0.940 209 F CB 0.727 39.819 39.000 0.152 0.000 1.273 209 F HN 0.882 nan 8.300 nan 0.000 0.450 210 N N 2.310 121.147 118.700 0.228 0.000 2.438 210 N HA 0.562 5.308 4.740 0.010 0.000 0.282 210 N C 0.024 175.748 175.510 0.357 0.000 1.037 210 N CA -0.826 52.320 53.050 0.159 0.000 0.942 210 N CB 0.703 39.234 38.487 0.073 0.000 1.136 210 N HN 0.886 nan 8.380 nan 0.000 0.481 211 R N 0.000 120.711 120.500 0.352 0.000 2.786 211 R HA 0.000 4.346 4.340 0.010 0.000 0.208 211 R CA 0.000 56.349 56.100 0.414 0.000 0.921 211 R CB 0.000 30.407 30.300 0.178 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535