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 1sup_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.547 177.584 -0.062 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.034 0.000 0.831 2 Q N 1.263 121.032 119.800 -0.051 0.000 2.230 2 Q HA 0.755 5.108 4.340 0.021 0.000 0.248 2 Q C -0.536 175.429 176.000 -0.058 0.000 0.915 2 Q CA -0.269 55.495 55.803 -0.065 0.000 0.900 2 Q CB 1.097 29.810 28.738 -0.041 0.000 1.229 2 Q HN 0.744 nan 8.270 nan 0.000 0.439 3 S N 1.479 117.134 115.700 -0.075 0.000 2.566 3 S HA 0.526 5.008 4.470 0.021 0.000 0.298 3 S C -1.183 173.401 174.600 -0.027 0.000 1.083 3 S CA -0.740 57.431 58.200 -0.047 0.000 0.978 3 S CB 1.929 65.095 63.200 -0.057 0.000 1.073 3 S HN 0.494 nan 8.310 nan 0.000 0.491 4 V N 3.632 123.548 119.914 0.003 0.000 2.347 4 V HA 0.349 4.481 4.120 0.021 0.000 0.280 4 V C -2.308 173.806 176.094 0.033 0.000 1.021 4 V CA -1.863 60.450 62.300 0.022 0.000 0.847 4 V CB 0.776 32.623 31.823 0.040 0.000 0.990 4 V HN 0.669 nan 8.190 nan 0.000 0.444 5 P HA 0.061 nan 4.420 nan 0.000 0.268 5 P C 0.502 177.811 177.300 0.014 0.000 1.205 5 P CA -0.173 62.940 63.100 0.022 0.000 0.771 5 P CB 0.278 31.964 31.700 -0.023 0.000 0.858 6 Y N 1.523 121.864 120.300 0.069 0.000 2.241 6 Y HA -0.165 4.399 4.550 0.022 0.000 0.286 6 Y C 2.087 178.027 175.900 0.067 0.000 1.166 6 Y CA 1.758 59.892 58.100 0.057 0.000 1.203 6 Y CB -1.654 36.833 38.460 0.046 0.000 0.977 6 Y HN 0.373 nan 8.280 nan 0.000 0.529 7 G N 0.799 109.176 108.800 -0.705 0.000 2.432 7 G HA2 -0.195 3.778 3.960 0.021 0.000 0.219 7 G HA3 -0.195 3.778 3.960 0.021 0.000 0.219 7 G C 1.613 176.491 174.900 -0.038 0.000 1.135 7 G CA 1.402 46.218 45.100 -0.474 0.000 0.767 7 G HN 0.418 nan 8.290 nan 0.000 0.550 8 V N 1.121 121.068 119.914 0.054 0.000 2.295 8 V HA -0.183 3.950 4.120 0.021 0.000 0.246 8 V C 3.087 179.201 176.094 0.034 0.000 1.049 8 V CA 2.251 64.599 62.300 0.080 0.000 1.024 8 V CB -0.556 31.301 31.823 0.057 0.000 0.648 8 V HN 0.361 nan 8.190 nan 0.000 0.447 9 S N -0.903 114.817 115.700 0.033 0.000 2.383 9 S HA -0.263 4.219 4.470 0.021 0.000 0.227 9 S C 1.990 176.614 174.600 0.040 0.000 1.026 9 S CA 1.595 59.815 58.200 0.034 0.000 0.981 9 S CB -0.309 62.929 63.200 0.062 0.000 0.818 9 S HN 0.661 nan 8.310 nan 0.000 0.472 10 Q N 0.897 120.733 119.800 0.059 0.000 2.135 10 Q HA -0.122 4.231 4.340 0.021 0.000 0.204 10 Q C 1.957 177.976 176.000 0.031 0.000 0.981 10 Q CA 1.581 57.423 55.803 0.064 0.000 0.856 10 Q CB -0.298 28.496 28.738 0.094 0.000 0.902 10 Q HN 0.804 nan 8.270 nan 0.000 0.425 11 I N -2.998 117.583 120.570 0.019 0.000 3.684 11 I HA 0.105 4.287 4.170 0.021 0.000 0.304 11 I C -0.192 175.935 176.117 0.016 0.000 1.278 11 I CA 0.301 61.615 61.300 0.023 0.000 1.272 11 I CB 0.139 38.166 38.000 0.045 0.000 1.029 11 I HN 0.055 nan 8.210 nan 0.000 0.458 12 K N 0.119 120.520 120.400 0.000 0.000 3.338 12 K HA -0.190 4.143 4.320 0.021 0.000 0.292 12 K C 1.191 177.751 176.600 -0.067 0.000 1.268 12 K CA 0.424 56.699 56.287 -0.021 0.000 0.853 12 K CB -2.073 30.426 32.500 -0.002 0.000 1.342 12 K HN 0.578 nan 8.250 nan 0.000 0.501 13 A N 0.534 123.291 122.820 -0.106 0.000 1.933 13 A HA -0.075 4.257 4.320 0.021 0.000 0.218 13 A C -0.636 176.606 177.584 -0.571 0.000 1.175 13 A CA 1.384 53.262 52.037 -0.265 0.000 0.628 13 A CB -0.632 18.245 19.000 -0.205 0.000 0.814 13 A HN 0.263 nan 8.150 nan 0.000 0.444 14 P HA -0.052 nan 4.420 nan 0.000 0.222 14 P C 1.584 178.792 177.300 -0.154 0.000 1.147 14 P CA 1.446 64.355 63.100 -0.317 0.000 0.790 14 P CB -0.018 31.626 31.700 -0.094 0.000 0.780 15 A N -0.602 122.154 122.820 -0.107 0.000 1.933 15 A HA -0.147 4.185 4.320 0.021 0.000 0.218 15 A C 2.051 179.638 177.584 0.005 0.000 1.175 15 A CA 1.283 53.302 52.037 -0.030 0.000 0.628 15 A CB -1.386 17.606 19.000 -0.013 0.000 0.814 15 A HN 0.087 nan 8.150 nan 0.000 0.444 16 L N -0.930 120.282 121.223 -0.018 0.000 2.095 16 L HA -0.088 4.265 4.340 0.021 0.000 0.204 16 L C 2.285 179.258 176.870 0.171 0.000 1.080 16 L CA 1.861 56.766 54.840 0.107 0.000 0.759 16 L CB -1.675 40.442 42.059 0.097 0.000 0.914 16 L HN 0.606 nan 8.230 nan 0.000 0.439 17 H N -1.683 117.412 119.070 0.042 0.000 2.422 17 H HA -0.155 4.413 4.556 0.019 0.000 0.298 17 H C 2.466 177.778 175.328 -0.026 0.000 1.098 17 H CA 1.211 57.259 56.048 0.000 0.000 1.315 17 H CB 0.233 29.994 29.762 -0.000 0.000 1.382 17 H HN 0.243 nan 8.280 nan 0.000 0.523 18 S N 0.624 116.385 115.700 0.101 0.000 2.402 18 S HA -0.166 4.316 4.470 0.021 0.000 0.229 18 S C 1.933 176.537 174.600 0.005 0.000 1.021 18 S CA 1.060 59.284 58.200 0.040 0.000 0.974 18 S CB -0.003 63.215 63.200 0.029 0.000 0.800 18 S HN 0.452 nan 8.310 nan 0.000 0.484 19 Q N -0.430 119.380 119.800 0.016 0.000 2.435 19 Q HA 0.195 4.547 4.340 0.021 0.000 0.207 19 Q C 1.276 177.112 176.000 -0.274 0.000 0.956 19 Q CA 0.528 56.317 55.803 -0.022 0.000 0.917 19 Q CB 0.046 28.884 28.738 0.166 0.000 0.997 19 Q HN 0.710 nan 8.270 nan 0.000 0.497 20 G N -0.102 108.531 108.800 -0.278 0.000 2.131 20 G HA2 -0.235 3.737 3.960 0.021 0.000 0.201 20 G HA3 -0.235 3.737 3.960 0.021 0.000 0.201 20 G C -0.767 173.787 174.900 -0.576 0.000 1.000 20 G CA -0.498 44.361 45.100 -0.402 0.000 0.680 20 G HN 0.229 nan 8.290 nan 0.000 0.514 21 Y N 0.947 121.251 120.300 0.007 0.000 2.356 21 Y HA 0.560 5.118 4.550 0.015 0.000 0.334 21 Y C 1.263 177.199 175.900 0.059 0.000 0.958 21 Y CA -0.300 57.799 58.100 -0.002 0.000 1.196 21 Y CB 1.910 40.346 38.460 -0.041 0.000 1.137 21 Y HN 0.286 nan 8.280 nan 0.000 0.485 22 T N -1.998 112.618 114.554 0.103 0.000 3.209 22 T HA 0.399 4.762 4.350 0.021 0.000 0.295 22 T C 1.155 175.873 174.700 0.030 0.000 0.977 22 T CA 0.085 62.203 62.100 0.030 0.000 0.922 22 T CB 0.061 68.858 68.868 -0.119 0.000 1.152 22 T HN 0.980 nan 8.240 nan 0.000 0.527 23 G N 1.156 109.998 108.800 0.070 0.000 2.131 23 G HA2 -0.237 3.736 3.960 0.021 0.000 0.223 23 G HA3 -0.237 3.736 3.960 0.021 0.000 0.223 23 G C 0.116 175.039 174.900 0.038 0.000 0.990 23 G CA -0.011 45.121 45.100 0.054 0.000 0.671 23 G HN 0.754 nan 8.290 nan 0.000 0.521 24 S N 0.132 115.850 115.700 0.029 0.000 2.537 24 S HA 0.386 4.869 4.470 0.021 0.000 0.286 24 S C 1.460 176.079 174.600 0.032 0.000 1.299 24 S CA 1.012 59.224 58.200 0.019 0.000 1.067 24 S CB -0.189 63.014 63.200 0.004 0.000 0.864 24 S HN 0.960 nan 8.310 nan 0.000 0.494 25 N N 0.136 118.858 118.700 0.037 0.000 2.965 25 N HA -0.164 4.588 4.740 0.021 0.000 0.232 25 N C -0.682 174.866 175.510 0.064 0.000 0.913 25 N CA 0.406 53.485 53.050 0.048 0.000 0.981 25 N CB -1.226 37.282 38.487 0.036 0.000 1.077 25 N HN 0.288 nan 8.380 nan 0.000 0.589 26 V N 1.468 121.423 119.914 0.068 0.000 2.465 26 V HA 0.207 4.339 4.120 0.021 0.000 0.279 26 V C 0.502 176.671 176.094 0.124 0.000 1.045 26 V CA -0.175 62.172 62.300 0.078 0.000 0.938 26 V CB 1.595 33.457 31.823 0.065 0.000 0.986 26 V HN 0.059 nan 8.190 nan 0.000 0.467 27 K N 3.963 124.443 120.400 0.133 0.000 2.253 27 K HA 0.595 4.927 4.320 0.021 0.000 0.277 27 K C -1.104 175.612 176.600 0.194 0.000 1.053 27 K CA -0.383 56.036 56.287 0.220 0.000 0.892 27 K CB 1.638 34.193 32.500 0.091 0.000 1.102 27 K HN 0.455 nan 8.250 nan 0.000 0.469 28 V N 2.307 122.393 119.914 0.286 0.000 2.448 28 V HA 0.468 4.600 4.120 0.021 0.000 0.295 28 V C -0.319 175.952 176.094 0.294 0.000 1.025 28 V CA -1.019 61.406 62.300 0.209 0.000 0.859 28 V CB 1.574 33.480 31.823 0.137 0.000 0.988 28 V HN 0.842 nan 8.190 nan 0.000 0.431 29 A N 4.541 127.498 122.820 0.228 0.000 2.260 29 A HA 0.744 5.076 4.320 0.021 0.000 0.314 29 A C -0.511 177.166 177.584 0.154 0.000 1.257 29 A CA -0.463 51.724 52.037 0.250 0.000 0.871 29 A CB 1.085 20.240 19.000 0.259 0.000 1.166 29 A HN 0.680 nan 8.150 nan 0.000 0.522 30 V N 5.149 125.139 119.914 0.127 0.000 2.320 30 V HA 0.194 4.326 4.120 0.021 0.000 0.265 30 V C -0.059 176.065 176.094 0.051 0.000 1.048 30 V CA 0.061 62.403 62.300 0.069 0.000 0.865 30 V CB 0.400 32.248 31.823 0.041 0.000 1.043 30 V HN 0.727 nan 8.190 nan 0.000 0.474 31 I N 5.413 126.019 120.570 0.060 0.000 2.287 31 I HA 0.435 4.617 4.170 0.021 0.000 0.290 31 I C 0.144 176.297 176.117 0.060 0.000 1.069 31 I CA 0.474 61.806 61.300 0.053 0.000 1.237 31 I CB 0.488 38.533 38.000 0.075 0.000 1.418 31 I HN 0.641 nan 8.210 nan 0.000 0.481 32 D N 2.436 122.864 120.400 0.047 0.000 3.650 32 D HA 0.064 4.716 4.640 0.021 0.000 0.341 32 D C 0.580 176.916 176.300 0.061 0.000 1.479 32 D CA -0.101 53.944 54.000 0.076 0.000 0.963 32 D CB 1.075 41.909 40.800 0.056 0.000 1.449 32 D HN 0.270 nan 8.370 nan 0.000 0.601 33 S N 0.002 115.750 115.700 0.080 0.000 2.720 33 S HA 0.458 4.940 4.470 0.021 0.000 0.222 33 S C 0.965 175.570 174.600 0.010 0.000 0.958 33 S CA 1.047 59.283 58.200 0.061 0.000 0.943 33 S CB -0.474 62.787 63.200 0.102 0.000 0.779 33 S HN 1.007 nan 8.310 nan 0.000 0.526 34 G N 0.331 109.118 108.800 -0.023 0.000 2.603 34 G HA2 0.011 3.984 3.960 0.021 0.000 0.686 34 G HA3 0.011 3.984 3.960 0.021 0.000 0.686 34 G C -1.095 173.795 174.900 -0.018 0.000 1.286 34 G CA -0.584 44.477 45.100 -0.065 0.000 0.871 34 G HN 0.568 nan 8.290 nan 0.000 0.568 35 I N 0.131 120.697 120.570 -0.006 0.000 2.569 35 I HA 0.297 4.479 4.170 0.021 0.000 0.290 35 I C -0.875 175.291 176.117 0.081 0.000 1.088 35 I CA -0.823 60.499 61.300 0.037 0.000 1.047 35 I CB 2.179 40.205 38.000 0.044 0.000 1.237 35 I HN 0.545 nan 8.210 nan 0.000 0.421 36 D N 3.870 124.310 120.400 0.067 0.000 2.383 36 D HA 0.038 4.690 4.640 0.021 0.000 0.245 36 D C 1.285 177.641 176.300 0.095 0.000 1.263 36 D CA 0.101 54.152 54.000 0.085 0.000 0.936 36 D CB 0.933 41.779 40.800 0.077 0.000 1.053 36 D HN 0.578 nan 8.370 nan 0.000 0.507 37 S N 1.581 117.351 115.700 0.116 0.000 2.507 37 S HA -0.176 4.307 4.470 0.021 0.000 0.235 37 S C 1.760 176.366 174.600 0.010 0.000 0.988 37 S CA 0.803 59.036 58.200 0.055 0.000 0.944 37 S CB -0.306 62.894 63.200 -0.000 0.000 0.762 37 S HN 0.379 nan 8.310 nan 0.000 0.526 38 S N 0.327 116.041 115.700 0.023 0.000 2.562 38 S HA 0.012 4.494 4.470 0.021 0.000 0.221 38 S C 0.719 175.310 174.600 -0.015 0.000 0.975 38 S CA -0.396 57.798 58.200 -0.009 0.000 0.918 38 S CB -0.823 62.365 63.200 -0.020 0.000 0.772 38 S HN 0.671 nan 8.310 nan 0.000 0.531 39 H N 4.029 123.069 119.070 -0.051 0.000 2.929 39 H HA 0.171 4.740 4.556 0.021 0.000 0.317 39 H C -1.659 173.638 175.328 -0.052 0.000 1.031 39 H CA -1.199 54.806 56.048 -0.071 0.000 1.466 39 H CB 1.384 31.087 29.762 -0.099 0.000 1.482 39 H HN 0.149 nan 8.280 nan 0.000 0.561 40 P HA -0.115 nan 4.420 nan 0.000 0.223 40 P C 0.615 178.011 177.300 0.160 0.000 1.144 40 P CA 1.011 64.128 63.100 0.028 0.000 0.783 40 P CB 0.431 32.110 31.700 -0.035 0.000 0.771 41 D N -0.972 119.684 120.400 0.426 0.000 2.388 41 D HA 0.221 4.873 4.640 0.021 0.000 0.221 41 D C 0.134 176.483 176.300 0.080 0.000 1.133 41 D CA 0.096 54.247 54.000 0.251 0.000 0.831 41 D CB -0.148 40.843 40.800 0.320 0.000 0.962 41 D HN 0.123 nan 8.370 nan 0.000 0.502 42 L N 0.162 121.431 121.223 0.076 0.000 2.371 42 L HA 0.473 4.826 4.340 0.021 0.000 0.262 42 L C -0.328 176.537 176.870 -0.009 0.000 1.006 42 L CA -0.991 53.845 54.840 -0.006 0.000 0.818 42 L CB 2.673 44.710 42.059 -0.038 0.000 1.354 42 L HN -0.328 nan 8.230 nan 0.000 0.415 43 K N 2.016 122.392 120.400 -0.039 0.000 2.463 43 K HA 0.597 4.929 4.320 0.021 0.000 0.255 43 K C -1.831 174.717 176.600 -0.087 0.000 0.942 43 K CA -0.469 55.781 56.287 -0.061 0.000 0.814 43 K CB 2.109 34.574 32.500 -0.060 0.000 1.122 43 K HN 0.392 nan 8.250 nan 0.000 0.425 44 V N 4.046 123.899 119.914 -0.101 0.000 2.370 44 V HA 0.271 4.403 4.120 0.021 0.000 0.279 44 V C 0.996 176.969 176.094 -0.201 0.000 1.029 44 V CA -0.264 61.966 62.300 -0.116 0.000 0.870 44 V CB 1.038 32.858 31.823 -0.004 0.000 0.984 44 V HN 0.985 nan 8.190 nan 0.000 0.451 45 A N 3.784 126.402 122.820 -0.336 0.000 2.021 45 A HA 0.608 4.940 4.320 0.021 0.000 0.216 45 A C 1.117 178.561 177.584 -0.234 0.000 1.163 45 A CA 1.146 52.961 52.037 -0.371 0.000 0.676 45 A CB -0.078 18.584 19.000 -0.564 0.000 0.818 45 A HN 1.283 nan 8.150 nan 0.000 0.453 46 G N -3.837 104.873 108.800 -0.149 0.000 2.325 46 G HA2 0.596 4.568 3.960 0.021 0.000 0.295 46 G HA3 0.596 4.568 3.960 0.021 0.000 0.295 46 G C -0.375 174.849 174.900 0.541 0.000 1.274 46 G CA 0.052 45.361 45.100 0.348 0.000 0.857 46 G HN 1.618 nan 8.290 nan 0.000 0.499 47 G N -2.038 107.058 108.800 0.493 0.000 2.320 47 G HA2 0.766 4.738 3.960 0.021 0.000 0.297 47 G HA3 0.766 4.738 3.960 0.021 0.000 0.297 47 G C -1.069 173.594 174.900 -0.395 0.000 1.344 47 G CA 0.867 45.922 45.100 -0.075 0.000 0.851 47 G HN 2.389 nan 8.290 nan 0.000 0.567 48 A N -0.884 121.457 122.820 -0.799 0.000 2.574 48 A HA 0.915 5.248 4.320 0.021 0.000 0.297 48 A C -0.421 176.801 177.584 -0.603 0.000 1.062 48 A CA 0.383 51.988 52.037 -0.720 0.000 0.686 48 A CB 1.574 19.897 19.000 -1.128 0.000 1.285 48 A HN 2.078 nan 8.150 nan 0.000 0.403 49 S N 1.158 116.600 115.700 -0.431 0.000 2.489 49 S HA 0.542 5.025 4.470 0.021 0.000 0.291 49 S C 0.547 174.961 174.600 -0.310 0.000 1.151 49 S CA -0.602 57.386 58.200 -0.353 0.000 1.082 49 S CB 0.384 63.399 63.200 -0.308 0.000 1.019 49 S HN 0.532 nan 8.310 nan 0.000 0.492 50 M N 3.883 123.306 119.600 -0.295 0.000 2.371 50 M HA 0.244 4.737 4.480 0.021 0.000 0.246 50 M C -0.201 175.746 176.300 -0.588 0.000 1.103 50 M CA 0.264 55.393 55.300 -0.285 0.000 1.010 50 M CB -0.295 32.239 32.600 -0.109 0.000 1.457 50 M HN 0.330 nan 8.290 nan 0.000 0.486 51 V N 3.880 123.412 119.914 -0.637 0.000 2.368 51 V HA 0.147 4.279 4.120 0.021 0.000 0.266 51 V C -1.314 174.387 176.094 -0.655 0.000 1.045 51 V CA -0.886 60.809 62.300 -1.008 0.000 0.899 51 V CB 0.820 32.242 31.823 -0.667 0.000 1.006 51 V HN 0.121 nan 8.190 nan 0.000 0.470 52 P HA -0.085 nan 4.420 nan 0.000 0.223 52 P C 1.660 178.833 177.300 -0.212 0.000 1.151 52 P CA 0.958 63.860 63.100 -0.330 0.000 0.787 52 P CB 0.478 32.040 31.700 -0.229 0.000 0.788 53 S N -0.445 115.123 115.700 -0.220 0.000 2.362 53 S HA -0.048 4.434 4.470 0.021 0.000 0.221 53 S C 0.596 175.122 174.600 -0.122 0.000 1.032 53 S CA 0.690 58.819 58.200 -0.120 0.000 0.973 53 S CB -0.431 62.735 63.200 -0.057 0.000 0.849 53 S HN 0.184 nan 8.310 nan 0.000 0.465 54 E N 1.096 121.194 120.200 -0.170 0.000 2.149 54 E HA 0.229 4.591 4.350 0.021 0.000 0.255 54 E C 0.566 177.065 176.600 -0.168 0.000 0.888 54 E CA -0.138 56.180 56.400 -0.137 0.000 0.742 54 E CB 1.420 31.055 29.700 -0.108 0.000 1.164 54 E HN 0.372 nan 8.360 nan 0.000 0.422 55 T N 0.268 114.741 114.554 -0.135 0.000 3.035 55 T HA -0.100 4.262 4.350 0.021 0.000 0.268 55 T C 0.773 175.382 174.700 -0.151 0.000 1.109 55 T CA 0.374 62.391 62.100 -0.138 0.000 1.119 55 T CB -0.015 68.797 68.868 -0.094 0.000 0.900 55 T HN 0.150 nan 8.240 nan 0.000 0.503 56 N N 2.569 121.186 118.700 -0.137 0.000 2.457 56 N HA 0.307 5.060 4.740 0.021 0.000 0.250 56 N C -1.923 173.431 175.510 -0.260 0.000 0.982 56 N CA -2.646 50.317 53.050 -0.146 0.000 0.941 56 N CB 2.124 40.590 38.487 -0.035 0.000 1.120 56 N HN 0.065 nan 8.380 nan 0.000 0.505 57 P HA 0.037 nan 4.420 nan 0.000 0.236 57 P C 0.275 177.251 177.300 -0.540 0.000 1.177 57 P CA 0.601 63.345 63.100 -0.593 0.000 0.773 57 P CB -0.004 31.213 31.700 -0.806 0.000 0.878 58 F N 0.420 120.339 119.950 -0.052 0.000 2.732 58 F HA 0.187 4.725 4.527 0.017 0.000 0.303 58 F C 0.823 176.607 175.800 -0.027 0.000 1.110 58 F CA -0.373 57.604 58.000 -0.038 0.000 1.355 58 F CB -0.804 38.175 39.000 -0.036 0.000 1.081 58 F HN 0.009 nan 8.300 nan 0.000 0.565 59 Q N -0.493 119.335 119.800 0.047 0.000 2.325 59 Q HA 0.446 4.798 4.340 0.021 0.000 0.270 59 Q C -1.477 174.525 176.000 0.004 0.000 1.020 59 Q CA -0.751 55.071 55.803 0.032 0.000 0.785 59 Q CB 2.123 30.873 28.738 0.021 0.000 1.259 59 Q HN -0.032 nan 8.270 nan 0.000 0.452 60 D N 2.012 122.427 120.400 0.026 0.000 2.441 60 D HA 0.253 4.905 4.640 0.021 0.000 0.231 60 D C -0.275 176.047 176.300 0.037 0.000 1.073 60 D CA -0.476 53.542 54.000 0.030 0.000 0.850 60 D CB 0.863 41.690 40.800 0.045 0.000 1.062 60 D HN 0.644 nan 8.370 nan 0.000 0.524 61 N N 3.111 121.829 118.700 0.030 0.000 2.416 61 N HA -0.109 4.643 4.740 0.021 0.000 0.177 61 N C 1.118 176.654 175.510 0.044 0.000 1.036 61 N CA 0.137 53.206 53.050 0.031 0.000 0.901 61 N CB 0.318 38.817 38.487 0.020 0.000 0.976 61 N HN 0.486 nan 8.380 nan 0.000 0.444 62 N N 0.495 119.231 118.700 0.059 0.000 2.368 62 N HA -0.076 4.677 4.740 0.021 0.000 0.178 62 N C 0.663 176.242 175.510 0.115 0.000 1.021 62 N CA 0.781 53.874 53.050 0.072 0.000 0.875 62 N CB 0.448 38.978 38.487 0.071 0.000 1.020 62 N HN -0.016 nan 8.380 nan 0.000 0.433 63 S N -1.580 114.207 115.700 0.144 0.000 1.493 63 S HA -0.192 4.291 4.470 0.021 0.000 0.248 63 S C 1.059 175.822 174.600 0.272 0.000 0.805 63 S CA 0.748 59.067 58.200 0.198 0.000 1.194 63 S CB -2.181 61.167 63.200 0.248 0.000 1.385 63 S HN 0.678 nan 8.310 nan 0.000 0.507 64 H N 0.369 119.532 119.070 0.156 0.000 2.319 64 H HA -0.082 4.487 4.556 0.022 0.000 0.299 64 H C 2.195 177.613 175.328 0.150 0.000 1.092 64 H CA 2.101 58.246 56.048 0.161 0.000 1.302 64 H CB -0.689 29.111 29.762 0.063 0.000 1.373 64 H HN 0.567 nan 8.280 nan 0.000 0.497 65 G N -0.875 107.987 108.800 0.103 0.000 2.422 65 G HA2 -0.227 3.745 3.960 0.021 0.000 0.218 65 G HA3 -0.227 3.745 3.960 0.021 0.000 0.218 65 G C 1.722 176.628 174.900 0.009 0.000 1.146 65 G CA 1.195 46.309 45.100 0.024 0.000 0.769 65 G HN 0.377 nan 8.290 nan 0.000 0.547 66 T N -0.356 114.221 114.554 0.037 0.000 2.821 66 T HA -0.086 4.276 4.350 0.021 0.000 0.267 66 T C 2.022 176.691 174.700 -0.052 0.000 1.046 66 T CA 1.112 63.206 62.100 -0.010 0.000 1.139 66 T CB -0.324 68.545 68.868 0.001 0.000 0.871 66 T HN 0.383 nan 8.240 nan 0.000 0.454 67 H N 0.788 119.814 119.070 -0.075 0.000 2.357 67 H HA 0.014 4.582 4.556 0.021 0.000 0.301 67 H C 2.239 177.500 175.328 -0.112 0.000 1.082 67 H CA 1.200 57.185 56.048 -0.103 0.000 1.342 67 H CB -0.281 29.458 29.762 -0.039 0.000 1.389 67 H HN 0.151 nan 8.280 nan 0.000 0.511 68 V N 1.336 121.262 119.914 0.019 0.000 2.295 68 V HA -0.264 3.868 4.120 0.021 0.000 0.246 68 V C 3.049 179.089 176.094 -0.090 0.000 1.049 68 V CA 1.649 63.919 62.300 -0.051 0.000 1.024 68 V CB -1.218 30.540 31.823 -0.108 0.000 0.648 68 V HN 0.561 nan 8.190 nan 0.000 0.447 69 A N 0.405 123.176 122.820 -0.081 0.000 1.940 69 A HA -0.130 4.202 4.320 0.021 0.000 0.219 69 A C 2.362 179.870 177.584 -0.126 0.000 1.176 69 A CA 1.998 53.987 52.037 -0.081 0.000 0.631 69 A CB -1.100 17.864 19.000 -0.061 0.000 0.814 69 A HN 0.562 nan 8.150 nan 0.000 0.446 70 G N -0.768 107.918 108.800 -0.191 0.000 2.448 70 G HA2 -0.095 3.878 3.960 0.021 0.000 0.218 70 G HA3 -0.095 3.878 3.960 0.021 0.000 0.218 70 G C 1.667 176.439 174.900 -0.213 0.000 1.135 70 G CA 1.779 46.744 45.100 -0.225 0.000 0.784 70 G HN 0.660 nan 8.290 nan 0.000 0.543 71 T N -0.652 113.754 114.554 -0.246 0.000 2.821 71 T HA -0.060 4.302 4.350 0.021 0.000 0.267 71 T C 2.300 176.868 174.700 -0.219 0.000 1.046 71 T CA 1.269 63.200 62.100 -0.282 0.000 1.139 71 T CB -0.365 68.285 68.868 -0.364 0.000 0.871 71 T HN 0.005 nan 8.240 nan 0.000 0.454 72 V N 1.559 121.384 119.914 -0.148 0.000 2.270 72 V HA 0.246 4.379 4.120 0.021 0.000 0.245 72 V C 2.344 178.402 176.094 -0.060 0.000 1.043 72 V CA 1.573 63.824 62.300 -0.082 0.000 1.014 72 V CB -0.784 31.015 31.823 -0.039 0.000 0.645 72 V HN 0.757 nan 8.190 nan 0.000 0.447 73 A N -1.039 121.738 122.820 -0.072 0.000 2.579 73 A HA 0.720 5.052 4.320 0.021 0.000 0.254 73 A C 0.476 178.017 177.584 -0.071 0.000 0.873 73 A CA 0.295 52.297 52.037 -0.058 0.000 1.106 73 A CB -0.198 18.779 19.000 -0.039 0.000 1.222 73 A HN 0.475 nan 8.150 nan 0.000 0.470 74 A N 0.593 123.363 122.820 -0.085 0.000 2.546 74 A HA 0.494 4.827 4.320 0.021 0.000 0.243 74 A C 0.449 178.002 177.584 -0.051 0.000 1.063 74 A CA 0.141 52.136 52.037 -0.071 0.000 0.757 74 A CB -0.191 18.769 19.000 -0.066 0.000 0.991 74 A HN 0.646 nan 8.150 nan 0.000 0.503 75 L N 1.770 122.973 121.223 -0.033 0.000 2.483 75 L HA 0.021 4.373 4.340 0.021 0.000 0.275 75 L C 0.853 177.697 176.870 -0.043 0.000 1.220 75 L CA -0.225 54.592 54.840 -0.038 0.000 0.833 75 L CB 0.173 42.221 42.059 -0.018 0.000 1.102 75 L HN 0.788 nan 8.230 nan 0.000 0.490 76 N N 2.547 121.206 118.700 -0.067 0.000 2.469 76 N HA 0.173 4.926 4.740 0.021 0.000 0.239 76 N C -0.864 174.619 175.510 -0.046 0.000 1.053 76 N CA -0.258 52.750 53.050 -0.070 0.000 0.937 76 N CB -0.074 38.342 38.487 -0.119 0.000 1.163 76 N HN 0.719 nan 8.380 nan 0.000 0.509 77 N N -0.312 118.371 118.700 -0.029 0.000 3.633 77 N HA 0.184 4.936 4.740 0.021 0.000 0.344 77 N C -0.285 175.215 175.510 -0.016 0.000 1.627 77 N CA -0.363 52.676 53.050 -0.019 0.000 0.754 77 N CB -0.263 38.219 38.487 -0.009 0.000 2.450 77 N HN 0.052 nan 8.380 nan 0.000 0.592 78 S N -1.158 114.535 115.700 -0.011 0.000 2.572 78 S HA 0.410 4.893 4.470 0.021 0.000 0.228 78 S C 0.547 175.137 174.600 -0.016 0.000 0.963 78 S CA -0.540 57.651 58.200 -0.014 0.000 0.939 78 S CB -1.355 61.838 63.200 -0.012 0.000 0.804 78 S HN 0.610 nan 8.310 nan 0.000 0.480 79 I N -4.235 116.329 120.570 -0.010 0.000 3.042 79 I HA 0.873 5.055 4.170 0.021 0.000 0.310 79 I C 0.804 176.895 176.117 -0.044 0.000 1.117 79 I CA -0.446 60.847 61.300 -0.011 0.000 1.003 79 I CB 1.270 39.297 38.000 0.046 0.000 1.228 79 I HN 0.247 nan 8.210 nan 0.000 0.443 80 G N 2.389 111.090 108.800 -0.165 0.000 2.622 80 G HA2 -0.175 3.797 3.960 0.021 0.000 0.307 80 G HA3 -0.175 3.797 3.960 0.021 0.000 0.307 80 G C 0.120 174.841 174.900 -0.299 0.000 1.226 80 G CA 1.241 46.078 45.100 -0.439 0.000 0.997 80 G HN 1.852 nan 8.290 nan 0.000 0.551 81 V N -2.435 117.414 119.914 -0.108 0.000 3.240 81 V HA 0.936 5.068 4.120 0.021 0.000 0.306 81 V C -0.091 175.986 176.094 -0.029 0.000 1.227 81 V CA -0.191 62.069 62.300 -0.067 0.000 1.047 81 V CB 1.653 33.451 31.823 -0.042 0.000 1.203 81 V HN 1.792 nan 8.190 nan 0.000 0.471 82 L N 0.801 122.009 121.223 -0.025 0.000 2.410 82 L HA 0.928 5.280 4.340 0.021 0.000 0.270 82 L C 0.227 177.088 176.870 -0.015 0.000 0.983 82 L CA 0.380 55.212 54.840 -0.013 0.000 0.822 82 L CB 1.345 43.415 42.059 0.018 0.000 1.285 82 L HN 1.128 nan 8.230 nan 0.000 0.409 83 G N 2.664 111.445 108.800 -0.032 0.000 2.547 83 G HA2 0.437 4.409 3.960 0.021 0.000 0.291 83 G HA3 0.437 4.409 3.960 0.021 0.000 0.291 83 G C 0.709 175.635 174.900 0.043 0.000 1.211 83 G CA -0.179 44.897 45.100 -0.039 0.000 0.950 83 G HN 0.565 nan 8.290 nan 0.000 0.504 84 V N 0.684 120.615 119.914 0.028 0.000 2.295 84 V HA 0.002 4.135 4.120 0.021 0.000 0.246 84 V C 1.946 178.171 176.094 0.219 0.000 1.049 84 V CA 2.282 64.651 62.300 0.116 0.000 1.024 84 V CB -0.593 31.256 31.823 0.042 0.000 0.648 84 V HN 0.842 nan 8.190 nan 0.000 0.447 85 A N 0.146 123.018 122.820 0.088 0.000 2.978 85 A HA 0.560 4.892 4.320 0.021 0.000 0.341 85 A C -1.575 175.998 177.584 -0.019 0.000 1.105 85 A CA -1.016 51.058 52.037 0.061 0.000 0.819 85 A CB 0.445 19.482 19.000 0.061 0.000 1.080 85 A HN 0.322 nan 8.150 nan 0.000 0.476 86 P HA -0.056 nan 4.420 nan 0.000 0.228 86 P C 0.895 178.141 177.300 -0.089 0.000 1.151 86 P CA 1.168 64.197 63.100 -0.118 0.000 0.770 86 P CB 0.346 31.925 31.700 -0.201 0.000 0.786 87 S N -1.136 114.520 115.700 -0.074 0.000 2.540 87 S HA 0.351 4.833 4.470 0.021 0.000 0.218 87 S C 1.027 175.617 174.600 -0.017 0.000 0.977 87 S CA -0.363 57.809 58.200 -0.048 0.000 0.918 87 S CB -0.086 63.085 63.200 -0.049 0.000 0.806 87 S HN 0.186 nan 8.310 nan 0.000 0.496 88 A N 1.666 124.483 122.820 -0.005 0.000 2.425 88 A HA 0.478 4.810 4.320 0.021 0.000 0.242 88 A C 0.352 177.945 177.584 0.016 0.000 1.077 88 A CA -0.173 51.879 52.037 0.025 0.000 0.781 88 A CB 0.199 19.222 19.000 0.038 0.000 1.020 88 A HN 0.248 nan 8.150 nan 0.000 0.494 89 S N 1.640 117.374 115.700 0.058 0.000 2.400 89 S HA 0.346 4.829 4.470 0.021 0.000 0.295 89 S C -0.140 174.467 174.600 0.011 0.000 1.113 89 S CA -0.196 58.019 58.200 0.024 0.000 1.064 89 S CB -0.219 63.074 63.200 0.155 0.000 0.990 89 S HN 0.489 nan 8.310 nan 0.000 0.502 90 L N 4.204 125.336 121.223 -0.151 0.000 2.305 90 L HA 0.434 4.786 4.340 0.021 0.000 0.281 90 L C -1.048 175.624 176.870 -0.331 0.000 1.085 90 L CA -0.474 54.307 54.840 -0.098 0.000 0.813 90 L CB 0.548 42.570 42.059 -0.062 0.000 1.157 90 L HN 0.607 nan 8.230 nan 0.000 0.436 91 Y N 1.513 121.886 120.300 0.121 0.000 2.350 91 Y HA 0.499 5.060 4.550 0.019 0.000 0.338 91 Y C 0.295 176.232 175.900 0.062 0.000 0.961 91 Y CA -0.813 57.380 58.100 0.155 0.000 1.100 91 Y CB 1.941 40.566 38.460 0.274 0.000 1.179 91 Y HN 0.560 nan 8.280 nan 0.000 0.454 92 A N 3.343 126.226 122.820 0.106 0.000 2.279 92 A HA 0.617 4.949 4.320 0.021 0.000 0.306 92 A C -0.935 176.518 177.584 -0.219 0.000 1.300 92 A CA -0.498 51.508 52.037 -0.052 0.000 0.925 92 A CB -0.195 18.749 19.000 -0.092 0.000 1.152 92 A HN 0.535 nan 8.150 nan 0.000 0.544 93 V N 4.394 124.208 119.914 -0.167 0.000 2.293 93 V HA 0.232 4.364 4.120 0.021 0.000 0.275 93 V C 0.347 176.337 176.094 -0.174 0.000 1.021 93 V CA -0.595 61.542 62.300 -0.271 0.000 0.815 93 V CB 0.941 32.643 31.823 -0.202 0.000 1.025 93 V HN 0.885 nan 8.190 nan 0.000 0.448 94 K N 3.636 123.894 120.400 -0.237 0.000 2.312 94 K HA 0.407 4.739 4.320 0.021 0.000 0.287 94 K C 0.585 177.123 176.600 -0.102 0.000 1.062 94 K CA -0.125 56.069 56.287 -0.153 0.000 0.934 94 K CB 1.373 33.751 32.500 -0.203 0.000 1.027 94 K HN 0.584 nan 8.250 nan 0.000 0.478 95 V N 2.492 122.413 119.914 0.012 0.000 3.497 95 V HA 0.282 4.414 4.120 0.021 0.000 0.272 95 V C -0.112 176.156 176.094 0.291 0.000 1.474 95 V CA -0.330 62.059 62.300 0.148 0.000 1.025 95 V CB -0.064 31.860 31.823 0.169 0.000 0.820 95 V HN 0.486 nan 8.190 nan 0.000 0.437 96 L N 1.691 123.025 121.223 0.185 0.000 2.334 96 L HA 0.873 5.225 4.340 0.021 0.000 0.276 96 L C 0.676 177.637 176.870 0.152 0.000 1.014 96 L CA -0.155 54.807 54.840 0.203 0.000 0.815 96 L CB 1.611 43.756 42.059 0.142 0.000 1.268 96 L HN 0.151 nan 8.230 nan 0.000 0.428 97 G N 1.138 110.055 108.800 0.194 0.000 4.649 97 G HA2 0.492 4.464 3.960 0.021 0.000 0.312 97 G HA3 0.492 4.464 3.960 0.021 0.000 0.312 97 G C 0.701 175.647 174.900 0.076 0.000 1.403 97 G CA 0.597 45.770 45.100 0.122 0.000 1.248 97 G HN 0.990 nan 8.290 nan 0.000 0.581 98 A N 1.557 124.408 122.820 0.051 0.000 1.485 98 A HA -0.293 4.040 4.320 0.021 0.000 0.220 98 A C 1.956 179.556 177.584 0.027 0.000 0.519 98 A CA 1.719 53.777 52.037 0.035 0.000 1.115 98 A CB -1.691 17.324 19.000 0.025 0.000 1.457 98 A HN 0.890 nan 8.150 nan 0.000 0.718 99 D N 0.076 120.493 120.400 0.028 0.000 2.265 99 D HA 0.275 4.927 4.640 0.021 0.000 0.208 99 D C 1.760 178.055 176.300 -0.008 0.000 0.977 99 D CA 2.214 56.219 54.000 0.008 0.000 0.871 99 D CB -1.092 39.716 40.800 0.014 0.000 0.925 99 D HN 2.373 nan 8.370 nan 0.000 0.485 100 G N -0.876 107.931 108.800 0.013 0.000 2.132 100 G HA2 -0.214 3.758 3.960 0.021 0.000 0.234 100 G HA3 -0.214 3.758 3.960 0.021 0.000 0.234 100 G C -0.035 174.874 174.900 0.014 0.000 0.989 100 G CA 0.262 45.364 45.100 0.002 0.000 0.676 100 G HN 0.559 nan 8.290 nan 0.000 0.522 101 S N -0.320 115.400 115.700 0.034 0.000 2.475 101 S HA 0.843 5.325 4.470 0.021 0.000 0.298 101 S C 0.463 175.103 174.600 0.066 0.000 1.119 101 S CA -0.079 58.130 58.200 0.015 0.000 1.085 101 S CB 2.313 65.496 63.200 -0.028 0.000 1.028 101 S HN 1.425 nan 8.310 nan 0.000 0.489 102 G N 0.952 109.748 108.800 -0.006 0.000 2.730 102 G HA2 0.574 4.546 3.960 0.021 0.000 0.289 102 G HA3 0.574 4.546 3.960 0.021 0.000 0.289 102 G C -1.542 173.115 174.900 -0.405 0.000 1.341 102 G CA -0.758 44.299 45.100 -0.072 0.000 0.932 102 G HN 0.519 nan 8.290 nan 0.000 0.481 103 Q N -0.282 119.016 119.800 -0.836 0.000 2.230 103 Q HA 0.217 4.569 4.340 0.021 0.000 0.253 103 Q C 0.260 176.135 176.000 -0.208 0.000 0.919 103 Q CA -0.853 54.456 55.803 -0.824 0.000 0.908 103 Q CB 1.723 29.448 28.738 -1.689 0.000 1.245 103 Q HN 0.602 nan 8.270 nan 0.000 0.437 104 Y N 0.951 121.113 120.300 -0.229 0.000 2.256 104 Y HA -0.239 4.324 4.550 0.022 0.000 0.288 104 Y C 2.475 178.362 175.900 -0.022 0.000 1.155 104 Y CA 1.491 59.541 58.100 -0.084 0.000 1.203 104 Y CB -0.758 37.666 38.460 -0.059 0.000 0.980 104 Y HN 0.641 nan 8.280 nan 0.000 0.530 105 S N -1.287 114.474 115.700 0.102 0.000 2.382 105 S HA -0.184 4.298 4.470 0.021 0.000 0.228 105 S C 1.768 176.540 174.600 0.287 0.000 1.027 105 S CA 1.133 59.426 58.200 0.156 0.000 0.991 105 S CB -0.892 62.395 63.200 0.145 0.000 0.823 105 S HN 0.422 nan 8.310 nan 0.000 0.469 106 W N 1.764 123.105 121.300 0.067 0.000 2.381 106 W HA 0.249 4.921 4.660 0.019 0.000 0.301 106 W C 2.203 178.749 176.519 0.045 0.000 1.205 106 W CA -0.780 56.592 57.345 0.044 0.000 1.285 106 W CB -1.366 28.113 29.460 0.032 0.000 1.133 106 W HN 0.315 nan 8.180 nan 0.000 0.521 107 I N 0.051 120.791 120.570 0.284 0.000 2.179 107 I HA -0.308 3.874 4.170 0.021 0.000 0.242 107 I C 2.296 178.487 176.117 0.123 0.000 1.088 107 I CA 1.470 62.870 61.300 0.167 0.000 1.357 107 I CB -0.725 37.344 38.000 0.115 0.000 1.051 107 I HN -0.195 nan 8.210 nan 0.000 0.409 108 I N 0.887 121.525 120.570 0.114 0.000 2.208 108 I HA -0.309 3.873 4.170 0.021 0.000 0.245 108 I C 2.145 178.328 176.117 0.110 0.000 1.097 108 I CA 1.328 62.681 61.300 0.087 0.000 1.363 108 I CB -0.575 37.467 38.000 0.070 0.000 1.051 108 I HN 0.303 nan 8.210 nan 0.000 0.413 109 N N 1.081 119.865 118.700 0.140 0.000 2.223 109 N HA -0.114 4.639 4.740 0.021 0.000 0.185 109 N C 1.906 177.510 175.510 0.156 0.000 1.016 109 N CA 1.531 54.663 53.050 0.138 0.000 0.863 109 N CB -0.696 37.870 38.487 0.131 0.000 0.983 109 N HN 0.446 nan 8.380 nan 0.000 0.429 110 G N 0.897 109.780 108.800 0.138 0.000 2.408 110 G HA2 -0.119 3.853 3.960 0.021 0.000 0.217 110 G HA3 -0.119 3.853 3.960 0.021 0.000 0.217 110 G C 1.663 176.680 174.900 0.196 0.000 1.150 110 G CA 0.251 45.432 45.100 0.136 0.000 0.776 110 G HN 0.250 nan 8.290 nan 0.000 0.542 111 I N 0.438 121.095 120.570 0.145 0.000 2.202 111 I HA -0.103 4.079 4.170 0.021 0.000 0.242 111 I C 2.711 178.901 176.117 0.121 0.000 1.091 111 I CA 0.963 62.335 61.300 0.121 0.000 1.368 111 I CB -0.134 37.911 38.000 0.075 0.000 1.058 111 I HN 0.048 nan 8.210 nan 0.000 0.410 112 E N -0.001 120.269 120.200 0.115 0.000 2.118 112 E HA -0.285 4.077 4.350 0.021 0.000 0.195 112 E C 1.806 178.466 176.600 0.101 0.000 0.992 112 E CA 1.439 57.892 56.400 0.088 0.000 0.804 112 E CB -0.380 29.369 29.700 0.082 0.000 0.741 112 E HN 0.621 nan 8.360 nan 0.000 0.458 113 W N 1.464 122.761 121.300 -0.004 0.000 2.355 113 W HA -0.178 4.500 4.660 0.029 0.000 0.309 113 W C 2.411 178.910 176.519 -0.033 0.000 1.206 113 W CA 2.401 59.738 57.345 -0.015 0.000 1.284 113 W CB -0.286 29.168 29.460 -0.010 0.000 1.145 113 W HN 0.050 nan 8.180 nan 0.000 0.502 114 A N 0.209 123.201 122.820 0.287 0.000 1.972 114 A HA -0.167 4.166 4.320 0.021 0.000 0.219 114 A C 1.925 179.438 177.584 -0.119 0.000 1.169 114 A CA 1.910 54.003 52.037 0.093 0.000 0.635 114 A CB -0.906 18.218 19.000 0.207 0.000 0.810 114 A HN 0.424 nan 8.150 nan 0.000 0.446 115 I N -0.373 120.152 120.570 -0.076 0.000 2.193 115 I HA -0.215 3.968 4.170 0.021 0.000 0.240 115 I C 2.927 178.940 176.117 -0.173 0.000 1.084 115 I CA 1.053 62.296 61.300 -0.094 0.000 1.365 115 I CB -0.367 37.606 38.000 -0.046 0.000 1.064 115 I HN 0.307 nan 8.210 nan 0.000 0.410 116 A N 0.461 123.152 122.820 -0.215 0.000 2.024 116 A HA -0.163 4.169 4.320 0.021 0.000 0.220 116 A C 1.822 179.182 177.584 -0.374 0.000 1.164 116 A CA 1.605 53.487 52.037 -0.258 0.000 0.643 116 A CB -0.594 18.257 19.000 -0.249 0.000 0.806 116 A HN 0.485 nan 8.150 nan 0.000 0.451 117 N N -0.073 118.282 118.700 -0.575 0.000 2.268 117 N HA 0.013 4.765 4.740 0.021 0.000 0.204 117 N C -0.701 174.531 175.510 -0.463 0.000 1.124 117 N CA 0.369 53.011 53.050 -0.680 0.000 0.838 117 N CB -0.095 37.582 38.487 -1.350 0.000 0.994 117 N HN 0.575 nan 8.380 nan 0.000 0.489 118 N N 0.498 119.015 118.700 -0.305 0.000 2.740 118 N HA -0.150 4.602 4.740 0.021 0.000 0.248 118 N C -0.584 174.819 175.510 -0.179 0.000 1.062 118 N CA 0.406 53.340 53.050 -0.194 0.000 0.704 118 N CB -0.692 37.707 38.487 -0.147 0.000 0.968 118 N HN 0.196 nan 8.380 nan 0.000 0.547 119 M N 0.439 119.923 119.600 -0.193 0.000 2.245 119 M HA 0.045 4.537 4.480 0.021 0.000 0.344 119 M C 1.297 177.576 176.300 -0.036 0.000 1.170 119 M CA 0.557 55.788 55.300 -0.115 0.000 1.135 119 M CB 0.354 32.922 32.600 -0.054 0.000 1.574 119 M HN 0.128 nan 8.290 nan 0.000 0.452 120 D N 1.302 121.704 120.400 0.004 0.000 2.183 120 D HA 0.069 4.722 4.640 0.021 0.000 0.205 120 D C 0.155 176.484 176.300 0.048 0.000 0.962 120 D CA 1.109 55.127 54.000 0.030 0.000 0.849 120 D CB 0.590 41.417 40.800 0.045 0.000 0.978 120 D HN 0.301 nan 8.370 nan 0.000 0.488 121 V N 1.221 121.172 119.914 0.063 0.000 2.841 121 V HA 0.396 4.528 4.120 0.021 0.000 0.310 121 V C -0.366 175.779 176.094 0.084 0.000 1.090 121 V CA -0.758 61.586 62.300 0.073 0.000 0.930 121 V CB 2.911 34.781 31.823 0.079 0.000 1.014 121 V HN -0.115 nan 8.190 nan 0.000 0.425 122 I N 3.164 123.781 120.570 0.079 0.000 2.474 122 I HA 0.473 4.655 4.170 0.021 0.000 0.294 122 I C -0.495 175.669 176.117 0.078 0.000 1.005 122 I CA -0.435 60.918 61.300 0.088 0.000 1.113 122 I CB 2.068 40.117 38.000 0.083 0.000 1.289 122 I HN 0.696 nan 8.210 nan 0.000 0.436 123 N N 6.454 125.201 118.700 0.079 0.000 2.342 123 N HA 0.588 5.340 4.740 0.021 0.000 0.293 123 N C -1.358 174.192 175.510 0.067 0.000 1.026 123 N CA -0.502 52.588 53.050 0.067 0.000 0.857 123 N CB 1.338 39.858 38.487 0.055 0.000 1.256 123 N HN 0.485 nan 8.380 nan 0.000 0.484 124 M N 2.347 121.987 119.600 0.066 0.000 1.999 124 M HA 0.238 4.730 4.480 0.021 0.000 0.299 124 M C -0.635 175.710 176.300 0.075 0.000 0.900 124 M CA -0.441 54.901 55.300 0.071 0.000 0.904 124 M CB 1.517 34.158 32.600 0.068 0.000 1.477 124 M HN 0.416 nan 8.290 nan 0.000 0.403 125 S N 4.606 120.355 115.700 0.082 0.000 3.812 125 S HA 0.467 4.950 4.470 0.021 0.000 0.195 125 S C -0.522 174.184 174.600 0.177 0.000 1.460 125 S CA -0.536 57.730 58.200 0.110 0.000 1.052 125 S CB -0.842 62.389 63.200 0.053 0.000 1.385 125 S HN 0.563 nan 8.310 nan 0.000 0.490 126 L N -2.119 119.178 121.223 0.123 0.000 2.568 126 L HA 1.080 5.433 4.340 0.021 0.000 0.257 126 L C -0.511 176.409 176.870 0.083 0.000 1.024 126 L CA -0.734 54.174 54.840 0.113 0.000 0.854 126 L CB 1.178 43.309 42.059 0.120 0.000 1.460 126 L HN 0.142 nan 8.230 nan 0.000 0.409 127 G N -1.299 107.554 108.800 0.088 0.000 2.556 127 G HA2 0.659 4.632 3.960 0.021 0.000 0.294 127 G HA3 0.659 4.632 3.960 0.021 0.000 0.294 127 G C -1.390 173.589 174.900 0.132 0.000 1.516 127 G CA -0.063 45.093 45.100 0.093 0.000 0.824 127 G HN 1.076 nan 8.290 nan 0.000 0.535 128 G N -0.418 108.507 108.800 0.207 0.000 2.730 128 G HA2 0.802 4.775 3.960 0.021 0.000 0.289 128 G HA3 0.802 4.775 3.960 0.021 0.000 0.289 128 G C -1.808 173.238 174.900 0.243 0.000 1.341 128 G CA -1.210 44.021 45.100 0.218 0.000 0.932 128 G HN 0.413 nan 8.290 nan 0.000 0.481 129 P HA 0.124 nan 4.420 nan 0.000 0.236 129 P C 0.417 177.890 177.300 0.288 0.000 1.177 129 P CA 0.376 63.590 63.100 0.191 0.000 0.773 129 P CB 0.624 32.375 31.700 0.084 0.000 0.878 130 S N -0.536 115.277 115.700 0.188 0.000 2.500 130 S HA 0.642 5.124 4.470 0.021 0.000 0.301 130 S C 0.404 174.848 174.600 -0.259 0.000 1.092 130 S CA -0.582 57.583 58.200 -0.059 0.000 1.030 130 S CB 1.961 65.127 63.200 -0.056 0.000 1.031 130 S HN 0.105 nan 8.310 nan 0.000 0.483 131 G N 1.199 109.397 108.800 -1.003 0.000 2.642 131 G HA2 0.755 4.727 3.960 0.021 0.000 0.291 131 G HA3 0.755 4.727 3.960 0.021 0.000 0.291 131 G C -0.677 174.124 174.900 -0.165 0.000 1.345 131 G CA -0.627 43.990 45.100 -0.804 0.000 1.043 131 G HN 0.929 nan 8.290 nan 0.000 0.528 132 S N -2.662 113.032 115.700 -0.011 0.000 2.550 132 S HA 0.586 5.069 4.470 0.021 0.000 0.270 132 S C 0.782 175.388 174.600 0.010 0.000 1.145 132 S CA 0.366 58.587 58.200 0.034 0.000 0.852 132 S CB 1.426 64.691 63.200 0.107 0.000 1.119 132 S HN 1.530 nan 8.310 nan 0.000 0.465 133 A N 1.811 124.625 122.820 -0.010 0.000 1.972 133 A HA 0.277 4.609 4.320 0.021 0.000 0.219 133 A C 2.230 179.775 177.584 -0.064 0.000 1.169 133 A CA 1.885 53.895 52.037 -0.044 0.000 0.635 133 A CB -1.418 17.568 19.000 -0.024 0.000 0.810 133 A HN 1.574 nan 8.150 nan 0.000 0.446 134 A N -0.660 122.142 122.820 -0.031 0.000 1.929 134 A HA 0.061 4.393 4.320 0.021 0.000 0.216 134 A C 2.096 179.652 177.584 -0.047 0.000 1.176 134 A CA 1.526 53.548 52.037 -0.025 0.000 0.628 134 A CB -0.518 18.487 19.000 0.010 0.000 0.816 134 A HN 0.599 nan 8.150 nan 0.000 0.444 135 L N -0.033 121.159 121.223 -0.052 0.000 2.017 135 L HA -0.111 4.242 4.340 0.021 0.000 0.208 135 L C 2.298 179.071 176.870 -0.163 0.000 1.073 135 L CA 2.505 57.297 54.840 -0.080 0.000 0.745 135 L CB -0.474 41.512 42.059 -0.122 0.000 0.894 135 L HN 0.414 nan 8.230 nan 0.000 0.432 136 K N -0.778 119.403 120.400 -0.366 0.000 2.063 136 K HA -0.191 4.141 4.320 0.021 0.000 0.208 136 K C 1.981 178.361 176.600 -0.365 0.000 1.048 136 K CA 1.410 57.231 56.287 -0.775 0.000 0.928 136 K CB -0.259 31.677 32.500 -0.941 0.000 0.713 136 K HN 0.468 nan 8.250 nan 0.000 0.442 137 A N 0.836 123.529 122.820 -0.212 0.000 1.972 137 A HA -0.096 4.237 4.320 0.021 0.000 0.219 137 A C 2.248 179.779 177.584 -0.088 0.000 1.169 137 A CA 1.796 53.759 52.037 -0.124 0.000 0.635 137 A CB -0.613 18.339 19.000 -0.080 0.000 0.810 137 A HN 0.476 nan 8.150 nan 0.000 0.446 138 A N 0.017 122.792 122.820 -0.075 0.000 1.873 138 A HA 0.012 4.345 4.320 0.021 0.000 0.215 138 A C 2.346 179.912 177.584 -0.030 0.000 1.186 138 A CA 2.136 54.152 52.037 -0.035 0.000 0.616 138 A CB -1.251 17.742 19.000 -0.012 0.000 0.823 138 A HN 1.126 nan 8.150 nan 0.000 0.442 139 V N -1.555 118.331 119.914 -0.047 0.000 2.358 139 V HA -0.207 3.925 4.120 0.021 0.000 0.246 139 V C 1.771 177.851 176.094 -0.023 0.000 1.047 139 V CA 2.445 64.737 62.300 -0.013 0.000 1.035 139 V CB -1.048 30.796 31.823 0.035 0.000 0.658 139 V HN 0.376 nan 8.190 nan 0.000 0.452 140 D N 0.606 120.965 120.400 -0.067 0.000 2.117 140 D HA -0.147 4.505 4.640 0.021 0.000 0.197 140 D C 2.115 178.395 176.300 -0.033 0.000 0.987 140 D CA 1.958 55.925 54.000 -0.055 0.000 0.829 140 D CB -0.283 40.466 40.800 -0.086 0.000 0.961 140 D HN 0.601 nan 8.370 nan 0.000 0.460 141 K N 0.596 120.975 120.400 -0.035 0.000 2.057 141 K HA -0.088 4.244 4.320 0.021 0.000 0.207 141 K C 2.007 178.598 176.600 -0.014 0.000 1.049 141 K CA 1.234 57.507 56.287 -0.023 0.000 0.931 141 K CB -0.039 32.448 32.500 -0.022 0.000 0.714 141 K HN 0.026 nan 8.250 nan 0.000 0.440 142 A N 0.708 123.524 122.820 -0.006 0.000 1.902 142 A HA -0.112 4.220 4.320 0.021 0.000 0.217 142 A C 2.231 179.818 177.584 0.005 0.000 1.181 142 A CA 1.638 53.676 52.037 0.003 0.000 0.623 142 A CB -0.618 18.393 19.000 0.017 0.000 0.818 142 A HN 0.183 nan 8.150 nan 0.000 0.443 143 V N -0.217 119.701 119.914 0.006 0.000 2.295 143 V HA -0.238 3.895 4.120 0.021 0.000 0.246 143 V C 3.034 179.129 176.094 0.002 0.000 1.049 143 V CA 1.956 64.262 62.300 0.009 0.000 1.024 143 V CB -1.196 30.634 31.823 0.013 0.000 0.648 143 V HN 0.607 nan 8.190 nan 0.000 0.447 144 A N -0.631 122.186 122.820 -0.006 0.000 2.019 144 A HA -0.155 4.177 4.320 0.021 0.000 0.219 144 A C 2.310 179.889 177.584 -0.008 0.000 1.164 144 A CA 1.913 53.945 52.037 -0.008 0.000 0.644 144 A CB -0.463 18.529 19.000 -0.013 0.000 0.805 144 A HN 0.512 nan 8.150 nan 0.000 0.449 145 S N -1.673 114.022 115.700 -0.009 0.000 2.603 145 S HA 0.344 4.826 4.470 0.021 0.000 0.220 145 S C 1.372 175.967 174.600 -0.008 0.000 0.967 145 S CA 0.819 59.011 58.200 -0.013 0.000 0.920 145 S CB 0.081 63.270 63.200 -0.020 0.000 0.773 145 S HN 1.568 nan 8.310 nan 0.000 0.529 146 G N 0.780 109.580 108.800 0.001 0.000 2.159 146 G HA2 -0.220 3.753 3.960 0.021 0.000 0.227 146 G HA3 -0.220 3.753 3.960 0.021 0.000 0.227 146 G C 0.049 174.960 174.900 0.018 0.000 0.986 146 G CA -0.114 44.992 45.100 0.011 0.000 0.651 146 G HN 0.384 nan 8.290 nan 0.000 0.523 147 V N 0.987 120.910 119.914 0.015 0.000 2.607 147 V HA 0.532 4.665 4.120 0.021 0.000 0.289 147 V C 1.072 177.188 176.094 0.037 0.000 1.053 147 V CA -0.714 61.601 62.300 0.024 0.000 0.996 147 V CB 1.855 33.689 31.823 0.019 0.000 0.995 147 V HN 0.225 nan 8.190 nan 0.000 0.476 148 V N 5.257 125.200 119.914 0.048 0.000 2.432 148 V HA 0.273 4.405 4.120 0.021 0.000 0.271 148 V C 0.034 176.162 176.094 0.056 0.000 1.046 148 V CA -0.197 62.136 62.300 0.056 0.000 0.945 148 V CB 1.366 33.230 31.823 0.068 0.000 0.992 148 V HN 0.616 nan 8.190 nan 0.000 0.471 149 V N 6.175 126.122 119.914 0.054 0.000 2.448 149 V HA 0.566 4.698 4.120 0.021 0.000 0.295 149 V C -0.208 175.921 176.094 0.058 0.000 1.025 149 V CA -0.479 61.855 62.300 0.058 0.000 0.859 149 V CB 1.871 33.728 31.823 0.056 0.000 0.988 149 V HN 0.602 nan 8.190 nan 0.000 0.431 150 V N 3.321 123.272 119.914 0.061 0.000 2.735 150 V HA 0.972 5.105 4.120 0.021 0.000 0.310 150 V C 0.016 176.145 176.094 0.058 0.000 1.061 150 V CA -0.422 61.913 62.300 0.059 0.000 0.913 150 V CB 1.887 33.748 31.823 0.064 0.000 1.005 150 V HN 1.068 nan 8.190 nan 0.000 0.428 151 A N 2.567 125.417 122.820 0.050 0.000 2.539 151 A HA 0.949 5.281 4.320 0.021 0.000 0.296 151 A C -0.255 177.354 177.584 0.043 0.000 1.073 151 A CA -0.263 51.802 52.037 0.047 0.000 0.700 151 A CB 1.616 20.638 19.000 0.038 0.000 1.296 151 A HN 1.601 nan 8.150 nan 0.000 0.405 152 A N 0.383 123.235 122.820 0.054 0.000 2.477 152 A HA 0.514 4.846 4.320 0.021 0.000 0.246 152 A C 1.348 178.944 177.584 0.021 0.000 1.078 152 A CA 0.429 52.500 52.037 0.057 0.000 0.770 152 A CB -0.053 18.996 19.000 0.082 0.000 1.011 152 A HN 2.186 nan 8.150 nan 0.000 0.494 153 A N 2.097 124.922 122.820 0.010 0.000 2.015 153 A HA 0.453 4.786 4.320 0.021 0.000 0.219 153 A C 1.447 179.005 177.584 -0.044 0.000 1.163 153 A CA 1.595 53.607 52.037 -0.042 0.000 0.646 153 A CB -0.815 18.149 19.000 -0.060 0.000 0.806 153 A HN 2.823 nan 8.150 nan 0.000 0.448 154 G N -1.616 107.189 108.800 0.008 0.000 2.459 154 G HA2 0.059 4.031 3.960 0.021 0.000 0.685 154 G HA3 0.059 4.031 3.960 0.021 0.000 0.685 154 G C -0.891 174.051 174.900 0.069 0.000 1.303 154 G CA -0.278 44.831 45.100 0.015 0.000 0.907 154 G HN 0.213 nan 8.290 nan 0.000 0.632 155 N N 0.398 119.136 118.700 0.064 0.000 2.535 155 N HA 0.220 4.973 4.740 0.021 0.000 0.294 155 N C 0.663 176.231 175.510 0.097 0.000 1.408 155 N CA -0.315 52.816 53.050 0.135 0.000 0.927 155 N CB 1.190 39.676 38.487 -0.003 0.000 1.276 155 N HN 0.510 nan 8.380 nan 0.000 0.505 156 E N 0.065 120.301 120.200 0.060 0.000 2.474 156 E HA 0.155 4.518 4.350 0.021 0.000 0.194 156 E C 1.447 178.072 176.600 0.042 0.000 1.041 156 E CA -0.032 56.389 56.400 0.033 0.000 0.874 156 E CB 0.153 29.854 29.700 0.002 0.000 0.914 156 E HN 0.465 nan 8.360 nan 0.000 0.498 157 G N 1.436 110.270 108.800 0.056 0.000 2.566 157 G HA2 -0.331 3.642 3.960 0.021 0.000 0.280 157 G HA3 -0.331 3.642 3.960 0.021 0.000 0.280 157 G C 0.366 175.281 174.900 0.026 0.000 1.225 157 G CA 0.666 45.794 45.100 0.047 0.000 0.966 157 G HN 0.399 nan 8.290 nan 0.000 0.560 158 T N -3.113 111.479 114.554 0.063 0.000 2.943 158 T HA 0.681 5.044 4.350 0.021 0.000 0.284 158 T C 0.110 174.852 174.700 0.070 0.000 1.015 158 T CA 0.633 62.786 62.100 0.089 0.000 1.042 158 T CB 2.007 70.981 68.868 0.177 0.000 1.055 158 T HN 1.964 nan 8.240 nan 0.000 0.500 159 S N 1.187 116.933 115.700 0.077 0.000 2.386 159 S HA 0.563 5.046 4.470 0.021 0.000 0.152 159 S C 0.773 175.414 174.600 0.069 0.000 1.511 159 S CA 0.334 58.570 58.200 0.059 0.000 1.246 159 S CB -0.793 62.430 63.200 0.038 0.000 1.338 159 S HN 1.884 nan 8.310 nan 0.000 0.409 160 G N 3.239 112.080 108.800 0.068 0.000 2.561 160 G HA2 -0.337 3.635 3.960 0.021 0.000 0.289 160 G HA3 -0.337 3.635 3.960 0.021 0.000 0.289 160 G C 0.929 175.863 174.900 0.057 0.000 1.169 160 G CA 0.776 45.908 45.100 0.052 0.000 0.980 160 G HN 1.797 nan 8.290 nan 0.000 0.550 161 S N -0.379 115.341 115.700 0.032 0.000 2.556 161 S HA 0.571 5.053 4.470 0.021 0.000 0.216 161 S C 0.871 175.545 174.600 0.123 0.000 0.970 161 S CA 1.026 59.226 58.200 -0.002 0.000 0.912 161 S CB 0.376 63.547 63.200 -0.048 0.000 0.790 161 S HN 1.000 nan 8.310 nan 0.000 0.504 162 S N 2.380 118.163 115.700 0.138 0.000 2.584 162 S HA 0.449 4.932 4.470 0.021 0.000 0.273 162 S C 0.175 174.864 174.600 0.148 0.000 1.311 162 S CA -0.492 57.781 58.200 0.123 0.000 1.034 162 S CB 1.354 64.590 63.200 0.060 0.000 0.939 162 S HN 0.510 nan 8.310 nan 0.000 0.513 163 S N 1.187 116.916 115.700 0.049 0.000 2.549 163 S HA 0.204 4.686 4.470 0.021 0.000 0.279 163 S C 1.041 175.567 174.600 -0.123 0.000 1.321 163 S CA -0.135 57.985 58.200 -0.134 0.000 1.054 163 S CB 0.245 63.348 63.200 -0.161 0.000 0.899 163 S HN 0.858 nan 8.310 nan 0.000 0.497 164 T N 1.505 115.949 114.554 -0.183 0.000 3.132 164 T HA 0.270 4.632 4.350 0.021 0.000 0.274 164 T C 0.074 174.676 174.700 -0.163 0.000 1.011 164 T CA -0.348 61.674 62.100 -0.130 0.000 0.899 164 T CB -0.279 68.540 68.868 -0.081 0.000 1.089 164 T HN 0.341 nan 8.240 nan 0.000 0.543 165 V N 2.409 122.182 119.914 -0.234 0.000 2.585 165 V HA 0.526 4.659 4.120 0.021 0.000 0.296 165 V C 1.433 177.344 176.094 -0.305 0.000 1.035 165 V CA -0.163 61.985 62.300 -0.253 0.000 1.084 165 V CB 0.372 32.024 31.823 -0.286 0.000 0.953 165 V HN 0.623 nan 8.190 nan 0.000 0.483 166 G N 3.364 112.028 108.800 -0.227 0.000 2.588 166 G HA2 0.443 4.415 3.960 0.021 0.000 0.281 166 G HA3 0.443 4.415 3.960 0.021 0.000 0.281 166 G C -1.174 173.516 174.900 -0.350 0.000 1.236 166 G CA -0.427 44.554 45.100 -0.197 0.000 0.969 166 G HN 0.544 nan 8.290 nan 0.000 0.504 167 Y N -0.138 120.078 120.300 -0.140 0.000 2.361 167 Y HA 0.343 4.905 4.550 0.020 0.000 0.332 167 Y C -1.138 174.675 175.900 -0.144 0.000 1.101 167 Y CA -1.944 56.007 58.100 -0.248 0.000 1.137 167 Y CB 2.533 40.850 38.460 -0.238 0.000 1.207 167 Y HN 0.329 nan 8.280 nan 0.000 0.463 168 P HA 0.032 nan 4.420 nan 0.000 0.249 168 P C 1.287 178.534 177.300 -0.089 0.000 1.229 168 P CA 0.701 63.815 63.100 0.024 0.000 0.788 168 P CB 0.235 32.047 31.700 0.187 0.000 1.072 169 G N 1.374 110.098 108.800 -0.126 0.000 2.485 169 G HA2 -0.289 3.683 3.960 0.021 0.000 0.221 169 G HA3 -0.289 3.683 3.960 0.021 0.000 0.221 169 G C 1.658 176.424 174.900 -0.224 0.000 1.115 169 G CA 0.642 45.661 45.100 -0.134 0.000 0.751 169 G HN 0.301 nan 8.290 nan 0.000 0.567 170 K N -0.819 119.305 120.400 -0.461 0.000 2.283 170 K HA -0.013 4.319 4.320 0.021 0.000 0.202 170 K C -0.047 176.358 176.600 -0.326 0.000 1.048 170 K CA 0.005 55.970 56.287 -0.537 0.000 0.948 170 K CB -0.115 31.764 32.500 -1.036 0.000 0.742 170 K HN 0.336 nan 8.250 nan 0.000 0.458 171 Y N 0.913 121.178 120.300 -0.059 0.000 2.425 171 Y HA 0.078 4.640 4.550 0.020 0.000 0.331 171 Y C -1.597 174.296 175.900 -0.013 0.000 1.157 171 Y CA -2.762 55.339 58.100 0.002 0.000 1.372 171 Y CB 0.310 38.794 38.460 0.041 0.000 1.253 171 Y HN 0.055 nan 8.280 nan 0.000 0.536 172 P HA -0.175 nan 4.420 nan 0.000 0.219 172 P C 1.238 178.579 177.300 0.069 0.000 1.146 172 P CA 1.949 65.097 63.100 0.080 0.000 0.808 172 P CB 0.100 31.838 31.700 0.063 0.000 0.779 173 S N -2.184 113.569 115.700 0.088 0.000 2.555 173 S HA 0.038 4.520 4.470 0.021 0.000 0.230 173 S C 0.788 175.426 174.600 0.063 0.000 0.978 173 S CA 0.078 58.313 58.200 0.057 0.000 0.934 173 S CB -0.899 62.323 63.200 0.037 0.000 0.766 173 S HN -0.107 nan 8.310 nan 0.000 0.533 174 V N 1.891 121.855 119.914 0.083 0.000 2.630 174 V HA 0.441 4.573 4.120 0.021 0.000 0.305 174 V C -0.054 176.065 176.094 0.042 0.000 1.046 174 V CA -1.045 61.297 62.300 0.070 0.000 0.934 174 V CB 1.635 33.515 31.823 0.095 0.000 1.003 174 V HN 0.370 nan 8.190 nan 0.000 0.451 175 I N 3.722 124.316 120.570 0.040 0.000 2.322 175 I HA 0.477 4.660 4.170 0.021 0.000 0.292 175 I C 0.574 176.704 176.117 0.021 0.000 1.060 175 I CA 0.055 61.373 61.300 0.030 0.000 1.309 175 I CB 1.056 39.080 38.000 0.041 0.000 1.415 175 I HN 0.691 nan 8.210 nan 0.000 0.492 176 A N 7.152 129.972 122.820 -0.001 0.000 2.274 176 A HA 0.680 5.012 4.320 0.021 0.000 0.309 176 A C -0.281 177.299 177.584 -0.008 0.000 1.226 176 A CA -0.514 51.512 52.037 -0.019 0.000 0.853 176 A CB 0.888 19.849 19.000 -0.065 0.000 1.146 176 A HN 0.595 nan 8.150 nan 0.000 0.518 177 V N 1.366 121.286 119.914 0.010 0.000 2.448 177 V HA 0.875 5.007 4.120 0.021 0.000 0.295 177 V C 0.411 176.520 176.094 0.026 0.000 1.025 177 V CA 0.058 62.376 62.300 0.029 0.000 0.859 177 V CB 0.844 32.704 31.823 0.060 0.000 0.988 177 V HN 1.105 nan 8.190 nan 0.000 0.431 178 G N 2.872 111.677 108.800 0.009 0.000 2.511 178 G HA2 0.782 4.755 3.960 0.021 0.000 0.316 178 G HA3 0.782 4.755 3.960 0.021 0.000 0.316 178 G C -0.439 174.472 174.900 0.019 0.000 1.210 178 G CA -0.473 44.622 45.100 -0.008 0.000 0.969 178 G HN 1.569 nan 8.290 nan 0.000 0.492 179 A N -0.608 122.207 122.820 -0.008 0.000 2.331 179 A HA 0.729 5.061 4.320 0.021 0.000 0.320 179 A C -0.021 177.521 177.584 -0.070 0.000 1.138 179 A CA -0.453 51.593 52.037 0.014 0.000 0.790 179 A CB 1.341 20.419 19.000 0.129 0.000 1.206 179 A HN 1.794 nan 8.150 nan 0.000 0.470 180 V N 0.132 120.051 119.914 0.008 0.000 3.096 180 V HA 0.835 4.967 4.120 0.021 0.000 0.319 180 V C -0.212 175.932 176.094 0.083 0.000 1.103 180 V CA -0.660 61.662 62.300 0.037 0.000 1.016 180 V CB 1.637 33.526 31.823 0.110 0.000 1.090 180 V HN 0.943 nan 8.190 nan 0.000 0.449 181 D N 0.651 121.100 120.400 0.082 0.000 2.539 181 D HA 0.285 4.937 4.640 0.021 0.000 0.280 181 D C 1.317 177.684 176.300 0.111 0.000 1.208 181 D CA 0.155 54.224 54.000 0.115 0.000 1.088 181 D CB 0.672 41.494 40.800 0.036 0.000 1.149 181 D HN 0.756 nan 8.370 nan 0.000 0.596 182 S N -1.466 114.191 115.700 -0.073 0.000 2.507 182 S HA -0.070 4.412 4.470 0.021 0.000 0.235 182 S C 1.287 175.853 174.600 -0.057 0.000 0.988 182 S CA 0.476 58.575 58.200 -0.167 0.000 0.944 182 S CB -0.517 62.285 63.200 -0.664 0.000 0.762 182 S HN 0.334 nan 8.310 nan 0.000 0.526 183 S N 1.975 117.655 115.700 -0.035 0.000 2.597 183 S HA 0.266 4.748 4.470 0.021 0.000 0.224 183 S C 0.098 174.708 174.600 0.016 0.000 0.955 183 S CA -0.317 57.875 58.200 -0.013 0.000 0.933 183 S CB -0.258 62.929 63.200 -0.022 0.000 0.788 183 S HN 0.563 nan 8.310 nan 0.000 0.488 184 N N 1.260 119.988 118.700 0.047 0.000 2.828 184 N HA -0.122 4.630 4.740 0.021 0.000 0.248 184 N C -0.752 174.838 175.510 0.134 0.000 1.044 184 N CA 0.796 53.890 53.050 0.074 0.000 0.851 184 N CB -0.895 37.610 38.487 0.030 0.000 1.136 184 N HN 0.407 nan 8.380 nan 0.000 0.572 185 Q N 0.765 120.634 119.800 0.115 0.000 2.267 185 Q HA 0.197 4.549 4.340 0.021 0.000 0.255 185 Q C 0.802 176.875 176.000 0.120 0.000 0.923 185 Q CA -0.224 55.670 55.803 0.152 0.000 0.925 185 Q CB 1.341 30.117 28.738 0.064 0.000 1.195 185 Q HN 0.271 nan 8.270 nan 0.000 0.417 186 R N 1.116 121.688 120.500 0.119 0.000 2.570 186 R HA 0.255 4.607 4.340 0.021 0.000 0.277 186 R C -0.499 175.674 176.300 -0.211 0.000 1.039 186 R CA -0.018 55.957 56.100 -0.209 0.000 1.065 186 R CB 0.449 30.395 30.300 -0.590 0.000 0.964 186 R HN 0.672 nan 8.270 nan 0.000 0.428 187 A N 3.192 125.802 122.820 -0.350 0.000 2.450 187 A HA 0.084 4.416 4.320 0.021 0.000 0.255 187 A C 1.389 178.631 177.584 -0.570 0.000 1.096 187 A CA 0.259 51.952 52.037 -0.575 0.000 0.778 187 A CB 0.536 18.829 19.000 -1.179 0.000 1.031 187 A HN 1.026 nan 8.150 nan 0.000 0.494 188 S N 2.218 117.720 115.700 -0.330 0.000 2.420 188 S HA -0.255 4.227 4.470 0.021 0.000 0.237 188 S C 1.374 175.924 174.600 -0.083 0.000 1.023 188 S CA 1.991 60.105 58.200 -0.144 0.000 0.991 188 S CB -0.885 62.300 63.200 -0.024 0.000 0.792 188 S HN 1.199 nan 8.310 nan 0.000 0.488 189 F N 1.963 121.917 119.950 0.007 0.000 2.558 189 F HA 0.414 4.953 4.527 0.020 0.000 0.298 189 F C 1.122 176.913 175.800 -0.015 0.000 1.119 189 F CA -0.254 57.745 58.000 -0.002 0.000 1.451 189 F CB -1.214 37.785 39.000 -0.001 0.000 1.091 189 F HN 0.149 nan 8.300 nan 0.000 0.563 190 S N 1.335 116.906 115.700 -0.215 0.000 2.525 190 S HA 0.167 4.650 4.470 0.021 0.000 0.285 190 S C 0.483 175.050 174.600 -0.055 0.000 1.283 190 S CA -0.489 57.667 58.200 -0.074 0.000 1.072 190 S CB -0.083 62.968 63.200 -0.248 0.000 0.867 190 S HN 0.371 nan 8.310 nan 0.000 0.492 191 S N 2.817 118.502 115.700 -0.025 0.000 2.573 191 S HA 0.310 4.792 4.470 0.021 0.000 0.277 191 S C 0.132 174.601 174.600 -0.218 0.000 1.346 191 S CA -0.295 57.843 58.200 -0.103 0.000 1.034 191 S CB 0.647 63.789 63.200 -0.096 0.000 0.879 191 S HN 0.840 nan 8.310 nan 0.000 0.528 192 V N -0.772 118.944 119.914 -0.330 0.000 3.046 192 V HA 1.098 5.230 4.120 0.021 0.000 0.316 192 V C 0.194 175.773 176.094 -0.858 0.000 1.104 192 V CA -0.021 61.900 62.300 -0.632 0.000 1.006 192 V CB 1.172 32.571 31.823 -0.707 0.000 1.058 192 V HN 1.273 nan 8.190 nan 0.000 0.440 193 G N 1.803 109.805 108.800 -1.329 0.000 2.351 193 G HA2 0.266 4.238 3.960 0.021 0.000 0.353 193 G HA3 0.266 4.238 3.960 0.021 0.000 0.353 193 G C -2.854 171.662 174.900 -0.641 0.000 1.358 193 G CA 0.012 44.371 45.100 -1.234 0.000 0.995 193 G HN 0.597 nan 8.290 nan 0.000 0.611 194 P HA 0.025 nan 4.420 nan 0.000 0.222 194 P C 1.133 178.366 177.300 -0.111 0.000 1.147 194 P CA 1.407 64.449 63.100 -0.097 0.000 0.790 194 P CB 0.149 31.849 31.700 -0.001 0.000 0.780 195 E N -1.056 119.047 120.200 -0.162 0.000 2.481 195 E HA 0.038 4.401 4.350 0.021 0.000 0.195 195 E C 0.578 177.097 176.600 -0.135 0.000 1.047 195 E CA -0.127 56.191 56.400 -0.138 0.000 0.867 195 E CB -0.624 28.971 29.700 -0.175 0.000 0.858 195 E HN 0.150 nan 8.360 nan 0.000 0.513 196 L N 1.437 122.558 121.223 -0.171 0.000 2.455 196 L HA 0.039 4.391 4.340 0.021 0.000 0.272 196 L C 0.399 177.229 176.870 -0.068 0.000 1.174 196 L CA 0.668 55.428 54.840 -0.133 0.000 0.869 196 L CB 0.656 42.601 42.059 -0.190 0.000 1.130 196 L HN -0.074 nan 8.230 nan 0.000 0.474 197 D N 3.316 123.695 120.400 -0.036 0.000 2.652 197 D HA 0.138 4.790 4.640 0.021 0.000 0.261 197 D C 0.035 176.346 176.300 0.018 0.000 1.024 197 D CA 1.238 55.235 54.000 -0.005 0.000 0.958 197 D CB 0.435 41.236 40.800 0.002 0.000 1.113 197 D HN 0.401 nan 8.370 nan 0.000 0.471 198 V N -1.994 117.934 119.914 0.023 0.000 3.160 198 V HA 0.644 4.777 4.120 0.021 0.000 0.310 198 V C -0.970 175.152 176.094 0.047 0.000 1.181 198 V CA -1.025 61.302 62.300 0.045 0.000 1.047 198 V CB 2.691 34.542 31.823 0.048 0.000 1.068 198 V HN -0.155 nan 8.190 nan 0.000 0.441 199 M N 1.678 121.318 119.600 0.067 0.000 2.598 199 M HA 0.952 5.444 4.480 0.021 0.000 0.317 199 M C -0.146 176.183 176.300 0.048 0.000 1.179 199 M CA -0.418 54.921 55.300 0.064 0.000 0.936 199 M CB 1.653 34.322 32.600 0.115 0.000 1.713 199 M HN 1.308 nan 8.290 nan 0.000 0.460 200 A N 2.177 125.013 122.820 0.026 0.000 2.593 200 A HA 0.928 5.260 4.320 0.021 0.000 0.290 200 A C -2.867 174.657 177.584 -0.101 0.000 1.126 200 A CA -1.501 50.509 52.037 -0.045 0.000 0.695 200 A CB 1.355 20.351 19.000 -0.008 0.000 1.290 200 A HN 0.504 nan 8.150 nan 0.000 0.414 201 P HA 0.314 nan 4.420 nan 0.000 0.267 201 P C 0.551 177.790 177.300 -0.102 0.000 1.209 201 P CA 0.766 63.736 63.100 -0.216 0.000 0.763 201 P CB 0.905 32.293 31.700 -0.519 0.000 0.816 202 G N 1.900 110.772 108.800 0.120 0.000 4.008 202 G HA2 0.261 4.234 3.960 0.021 0.000 0.278 202 G HA3 0.261 4.234 3.960 0.021 0.000 0.278 202 G C -0.578 174.542 174.900 0.368 0.000 1.021 202 G CA 0.091 45.344 45.100 0.254 0.000 0.833 202 G HN 0.387 nan 8.290 nan 0.000 0.454 203 V N 0.893 121.015 119.914 0.347 0.000 2.495 203 V HA 0.485 4.618 4.120 0.021 0.000 0.298 203 V C 0.573 176.895 176.094 0.380 0.000 1.031 203 V CA -0.376 62.142 62.300 0.363 0.000 0.871 203 V CB 1.433 33.423 31.823 0.277 0.000 0.988 203 V HN 0.390 nan 8.190 nan 0.000 0.432 204 S N 4.145 120.032 115.700 0.311 0.000 3.559 204 S HA -0.133 4.349 4.470 0.021 0.000 0.369 204 S C 0.026 174.828 174.600 0.336 0.000 0.987 204 S CA 0.140 58.515 58.200 0.293 0.000 1.187 204 S CB -1.138 62.209 63.200 0.245 0.000 0.914 204 S HN 0.502 nan 8.310 nan 0.000 0.480 205 I N 1.681 122.435 120.570 0.307 0.000 2.379 205 I HA 0.249 4.431 4.170 0.021 0.000 0.290 205 I C 0.671 176.953 176.117 0.276 0.000 1.063 205 I CA 0.043 61.501 61.300 0.263 0.000 1.351 205 I CB 0.744 38.929 38.000 0.309 0.000 1.410 205 I HN 0.386 nan 8.210 nan 0.000 0.505 206 Q N 5.075 124.968 119.800 0.156 0.000 2.286 206 Q HA 0.453 4.805 4.340 0.021 0.000 0.257 206 Q C -0.433 175.528 176.000 -0.065 0.000 0.941 206 Q CA 0.320 56.182 55.803 0.099 0.000 0.912 206 Q CB 1.141 29.930 28.738 0.085 0.000 1.192 206 Q HN 0.762 nan 8.270 nan 0.000 0.410 207 S N 1.549 117.125 115.700 -0.207 0.000 2.790 207 S HA 0.625 5.108 4.470 0.021 0.000 0.292 207 S C -1.233 173.205 174.600 -0.269 0.000 1.197 207 S CA -0.262 57.672 58.200 -0.444 0.000 0.851 207 S CB 0.684 63.224 63.200 -1.100 0.000 1.217 207 S HN 0.764 nan 8.310 nan 0.000 0.526 208 T N 1.347 115.686 114.554 -0.357 0.000 2.907 208 T HA 0.635 4.997 4.350 0.021 0.000 0.298 208 T C -0.204 174.300 174.700 -0.326 0.000 1.017 208 T CA -0.377 61.427 62.100 -0.492 0.000 1.118 208 T CB -0.043 68.329 68.868 -0.827 0.000 0.948 208 T HN 0.449 nan 8.240 nan 0.000 0.531 209 L N 2.853 123.930 121.223 -0.243 0.000 2.323 209 L HA 0.543 4.896 4.340 0.021 0.000 0.265 209 L C -2.451 174.437 176.870 0.030 0.000 1.012 209 L CA -3.192 51.609 54.840 -0.067 0.000 0.820 209 L CB 2.327 44.360 42.059 -0.044 0.000 1.334 209 L HN 0.402 nan 8.230 nan 0.000 0.427 210 P HA 0.103 nan 4.420 nan 0.000 0.266 210 P C 0.298 177.609 177.300 0.019 0.000 1.195 210 P CA 0.441 63.579 63.100 0.063 0.000 0.768 210 P CB 0.560 32.292 31.700 0.053 0.000 0.838 211 G N 2.723 111.514 108.800 -0.014 0.000 2.291 211 G HA2 -0.279 3.693 3.960 0.021 0.000 0.271 211 G HA3 -0.279 3.693 3.960 0.021 0.000 0.271 211 G C 0.413 175.228 174.900 -0.142 0.000 1.099 211 G CA 0.056 45.117 45.100 -0.066 0.000 0.919 211 G HN 0.739 nan 8.290 nan 0.000 0.496 212 N N -1.484 117.024 118.700 -0.320 0.000 2.725 212 N HA -0.183 4.569 4.740 0.021 0.000 0.251 212 N C 0.289 175.607 175.510 -0.320 0.000 1.031 212 N CA 2.170 54.896 53.050 -0.539 0.000 0.720 212 N CB -0.777 37.498 38.487 -0.353 0.000 0.930 212 N HN 0.999 nan 8.380 nan 0.000 0.543 213 K N -0.193 120.051 120.400 -0.260 0.000 2.352 213 K HA 0.608 4.940 4.320 0.021 0.000 0.240 213 K C -0.978 175.354 176.600 -0.446 0.000 1.017 213 K CA -0.610 55.568 56.287 -0.181 0.000 0.851 213 K CB 1.188 33.657 32.500 -0.053 0.000 1.261 213 K HN 0.099 nan 8.250 nan 0.000 0.451 214 Y N -1.132 119.209 120.300 0.068 0.000 2.534 214 Y HA 0.625 5.186 4.550 0.020 0.000 0.345 214 Y C 0.170 176.065 175.900 -0.008 0.000 1.031 214 Y CA -0.820 57.289 58.100 0.016 0.000 1.022 214 Y CB 2.817 41.286 38.460 0.015 0.000 1.292 214 Y HN 0.724 nan 8.280 nan 0.000 0.459 215 G N 0.193 109.050 108.800 0.094 0.000 2.623 215 G HA2 0.674 4.646 3.960 0.021 0.000 0.290 215 G HA3 0.674 4.646 3.960 0.021 0.000 0.290 215 G C -2.067 172.852 174.900 0.031 0.000 1.437 215 G CA -0.651 44.461 45.100 0.021 0.000 0.798 215 G HN 0.762 nan 8.290 nan 0.000 0.488 216 A N -0.106 122.736 122.820 0.036 0.000 2.330 216 A HA 0.862 5.194 4.320 0.021 0.000 0.327 216 A C -1.556 176.107 177.584 0.132 0.000 1.155 216 A CA -0.538 51.581 52.037 0.136 0.000 0.803 216 A CB 1.005 20.106 19.000 0.168 0.000 1.208 216 A HN 0.639 nan 8.150 nan 0.000 0.477 217 Y N 0.717 121.031 120.300 0.023 0.000 2.570 217 Y HA 0.500 5.062 4.550 0.020 0.000 0.345 217 Y C -0.117 175.786 175.900 0.005 0.000 1.014 217 Y CA -2.038 55.997 58.100 -0.109 0.000 1.063 217 Y CB 1.941 40.156 38.460 -0.408 0.000 1.272 217 Y HN 0.660 nan 8.280 nan 0.000 0.477 218 N N 0.337 119.104 118.700 0.112 0.000 2.361 218 N HA 0.756 5.508 4.740 0.021 0.000 0.302 218 N C -0.340 175.055 175.510 -0.192 0.000 1.074 218 N CA -0.303 52.771 53.050 0.041 0.000 0.850 218 N CB 2.117 40.586 38.487 -0.029 0.000 1.228 218 N HN 0.879 nan 8.380 nan 0.000 0.491 219 G N -1.161 107.586 108.800 -0.088 0.000 2.352 219 G HA2 -0.004 3.968 3.960 0.021 0.000 0.305 219 G HA3 -0.004 3.968 3.960 0.021 0.000 0.305 219 G C 0.485 175.521 174.900 0.226 0.000 1.537 219 G CA -0.092 44.902 45.100 -0.176 0.000 0.959 219 G HN 0.451 nan 8.290 nan 0.000 0.668 220 T N -1.817 112.894 114.554 0.261 0.000 3.007 220 T HA -0.014 4.349 4.350 0.021 0.000 0.270 220 T C 2.262 177.060 174.700 0.164 0.000 1.107 220 T CA 2.271 64.503 62.100 0.221 0.000 1.118 220 T CB -0.058 68.913 68.868 0.172 0.000 0.889 220 T HN 0.519 nan 8.240 nan 0.000 0.506 221 S N 0.946 116.741 115.700 0.158 0.000 2.447 221 S HA 0.090 4.572 4.470 0.021 0.000 0.233 221 S C 1.682 176.365 174.600 0.137 0.000 1.006 221 S CA 0.990 59.288 58.200 0.164 0.000 0.957 221 S CB -0.379 63.010 63.200 0.314 0.000 0.773 221 S HN 0.413 nan 8.310 nan 0.000 0.507 222 M N 0.439 120.154 119.600 0.192 0.000 2.435 222 M HA 0.272 4.764 4.480 0.021 0.000 0.265 222 M C 2.041 178.527 176.300 0.309 0.000 1.104 222 M CA 0.598 56.044 55.300 0.243 0.000 1.140 222 M CB -0.464 32.312 32.600 0.292 0.000 1.372 222 M HN 0.274 nan 8.290 nan 0.000 0.456 223 A N -1.145 121.835 122.820 0.266 0.000 1.874 223 A HA -0.082 4.250 4.320 0.021 0.000 0.214 223 A C 2.302 180.032 177.584 0.244 0.000 1.189 223 A CA 1.732 53.922 52.037 0.256 0.000 0.615 223 A CB -1.081 18.013 19.000 0.157 0.000 0.830 223 A HN 0.387 nan 8.150 nan 0.000 0.443 224 S N 0.212 116.011 115.700 0.164 0.000 2.368 224 S HA -0.135 4.347 4.470 0.021 0.000 0.226 224 S C -0.176 174.487 174.600 0.105 0.000 1.044 224 S CA 2.007 60.278 58.200 0.118 0.000 1.062 224 S CB -0.861 62.393 63.200 0.090 0.000 0.931 224 S HN 0.502 nan 8.310 nan 0.000 0.440 225 P HA -0.055 nan 4.420 nan 0.000 0.225 225 P C 0.455 177.732 177.300 -0.039 0.000 1.148 225 P CA 1.257 64.355 63.100 -0.002 0.000 0.779 225 P CB -0.312 31.351 31.700 -0.062 0.000 0.780 226 H N -0.582 118.505 119.070 0.028 0.000 2.387 226 H HA -0.061 4.507 4.556 0.021 0.000 0.299 226 H C 1.986 177.335 175.328 0.034 0.000 1.090 226 H CA 1.307 57.368 56.048 0.022 0.000 1.332 226 H CB -0.850 28.921 29.762 0.014 0.000 1.386 226 H HN -0.082 nan 8.280 nan 0.000 0.516 227 V N 0.314 120.325 119.914 0.162 0.000 2.407 227 V HA -0.147 3.985 4.120 0.021 0.000 0.245 227 V C 2.519 178.665 176.094 0.087 0.000 1.041 227 V CA 1.368 63.735 62.300 0.112 0.000 1.040 227 V CB -0.840 31.042 31.823 0.098 0.000 0.671 227 V HN 0.552 nan 8.190 nan 0.000 0.455 228 A N 0.782 123.647 122.820 0.075 0.000 1.933 228 A HA -0.083 4.249 4.320 0.021 0.000 0.218 228 A C 2.394 180.014 177.584 0.059 0.000 1.175 228 A CA 1.921 53.997 52.037 0.064 0.000 0.628 228 A CB -1.153 17.880 19.000 0.055 0.000 0.814 228 A HN 0.517 nan 8.150 nan 0.000 0.444 229 G N -0.572 108.255 108.800 0.045 0.000 2.422 229 G HA2 0.029 4.002 3.960 0.021 0.000 0.218 229 G HA3 0.029 4.002 3.960 0.021 0.000 0.218 229 G C 1.721 176.662 174.900 0.068 0.000 1.146 229 G CA 1.351 46.477 45.100 0.044 0.000 0.769 229 G HN 0.773 nan 8.290 nan 0.000 0.547 230 A N 1.224 124.090 122.820 0.077 0.000 1.902 230 A HA 0.272 4.604 4.320 0.021 0.000 0.217 230 A C 2.799 180.430 177.584 0.078 0.000 1.181 230 A CA 2.202 54.286 52.037 0.080 0.000 0.623 230 A CB -0.761 18.291 19.000 0.086 0.000 0.818 230 A HN 0.773 nan 8.150 nan 0.000 0.443 231 A N -0.308 122.561 122.820 0.081 0.000 1.972 231 A HA 0.203 4.535 4.320 0.021 0.000 0.219 231 A C 2.420 180.049 177.584 0.074 0.000 1.169 231 A CA 1.884 53.973 52.037 0.086 0.000 0.635 231 A CB -0.800 18.252 19.000 0.086 0.000 0.810 231 A HN 1.002 nan 8.150 nan 0.000 0.446 232 A N -0.254 122.607 122.820 0.069 0.000 1.929 232 A HA 0.064 4.396 4.320 0.021 0.000 0.216 232 A C 2.110 179.727 177.584 0.054 0.000 1.176 232 A CA 1.251 53.325 52.037 0.062 0.000 0.628 232 A CB -0.490 18.549 19.000 0.065 0.000 0.816 232 A HN 0.464 nan 8.150 nan 0.000 0.444 233 L N -0.589 120.672 121.223 0.063 0.000 2.056 233 L HA -0.169 4.183 4.340 0.021 0.000 0.207 233 L C 2.433 179.298 176.870 -0.009 0.000 1.078 233 L CA 1.205 56.083 54.840 0.063 0.000 0.749 233 L CB -0.604 41.510 42.059 0.091 0.000 0.901 233 L HN 0.357 nan 8.230 nan 0.000 0.433 234 I N -0.144 120.422 120.570 -0.007 0.000 2.163 234 I HA -0.327 3.855 4.170 0.021 0.000 0.243 234 I C 2.425 178.461 176.117 -0.135 0.000 1.085 234 I CA 1.485 62.747 61.300 -0.064 0.000 1.347 234 I CB -0.324 37.711 38.000 0.058 0.000 1.044 234 I HN 0.185 nan 8.210 nan 0.000 0.408 235 L N 0.424 121.624 121.223 -0.039 0.000 2.131 235 L HA -0.186 4.166 4.340 0.021 0.000 0.210 235 L C 2.772 179.595 176.870 -0.078 0.000 1.092 235 L CA 1.528 56.344 54.840 -0.041 0.000 0.759 235 L CB -0.652 41.426 42.059 0.031 0.000 0.903 235 L HN 0.398 nan 8.230 nan 0.000 0.435 236 S N -0.438 115.230 115.700 -0.052 0.000 2.423 236 S HA -0.238 4.244 4.470 0.021 0.000 0.231 236 S C 1.988 176.532 174.600 -0.094 0.000 1.014 236 S CA 1.186 59.380 58.200 -0.010 0.000 0.965 236 S CB -0.177 63.070 63.200 0.078 0.000 0.785 236 S HN 0.404 nan 8.310 nan 0.000 0.495 237 K N 0.258 120.418 120.400 -0.400 0.000 2.211 237 K HA 0.034 4.366 4.320 0.021 0.000 0.201 237 K C 0.094 176.124 176.600 -0.949 0.000 1.052 237 K CA 0.667 56.361 56.287 -0.989 0.000 0.973 237 K CB 0.143 31.783 32.500 -1.433 0.000 0.766 237 K HN 0.443 nan 8.250 nan 0.000 0.466 238 H N 0.241 118.966 119.070 -0.576 0.000 2.380 238 H HA 0.176 4.739 4.556 0.012 0.000 0.231 238 H C -2.230 172.865 175.328 -0.390 0.000 1.415 238 H CA -1.873 53.747 56.048 -0.713 0.000 1.433 238 H CB 1.485 30.166 29.762 -1.803 0.000 1.544 238 H HN 0.177 nan 8.280 nan 0.000 0.503 239 P HA -0.105 nan 4.420 nan 0.000 0.225 239 P C 1.000 178.334 177.300 0.056 0.000 1.148 239 P CA 0.895 63.988 63.100 -0.013 0.000 0.779 239 P CB 0.579 32.274 31.700 -0.009 0.000 0.780 240 N N -1.701 117.054 118.700 0.092 0.000 2.336 240 N HA -0.015 4.737 4.740 0.021 0.000 0.189 240 N C -0.045 175.641 175.510 0.293 0.000 1.113 240 N CA 0.122 53.272 53.050 0.166 0.000 0.858 240 N CB 0.014 38.578 38.487 0.129 0.000 0.970 240 N HN 0.148 nan 8.380 nan 0.000 0.471 241 W N 2.407 123.726 121.300 0.032 0.000 2.218 241 W HA 0.125 4.793 4.660 0.013 0.000 0.326 241 W C 1.249 177.771 176.519 0.006 0.000 1.276 241 W CA -0.911 56.436 57.345 0.003 0.000 1.210 241 W CB -0.032 29.423 29.460 -0.009 0.000 1.143 241 W HN -0.132 nan 8.180 nan 0.000 0.563 242 T N -0.137 114.524 114.554 0.179 0.000 2.816 242 T HA 0.041 4.404 4.350 0.021 0.000 0.282 242 T C 1.328 176.089 174.700 0.101 0.000 0.993 242 T CA -0.281 61.875 62.100 0.093 0.000 0.994 242 T CB 0.766 69.647 68.868 0.023 0.000 1.025 242 T HN 0.463 nan 8.240 nan 0.000 0.529 243 N N 1.018 119.759 118.700 0.070 0.000 2.149 243 N HA -0.161 4.592 4.740 0.021 0.000 0.188 243 N C 1.506 177.041 175.510 0.041 0.000 1.019 243 N CA 2.044 55.132 53.050 0.064 0.000 0.857 243 N CB -1.778 36.737 38.487 0.047 0.000 0.997 243 N HN 0.706 nan 8.380 nan 0.000 0.426 244 T N 1.208 115.768 114.554 0.010 0.000 2.665 244 T HA -0.187 4.175 4.350 0.021 0.000 0.268 244 T C 1.928 176.594 174.700 -0.057 0.000 1.035 244 T CA 1.792 63.879 62.100 -0.022 0.000 1.151 244 T CB -0.308 68.538 68.868 -0.037 0.000 0.862 244 T HN 0.415 nan 8.240 nan 0.000 0.438 245 Q N 0.133 119.878 119.800 -0.093 0.000 2.083 245 Q HA -0.020 4.332 4.340 0.021 0.000 0.198 245 Q C 2.656 178.598 176.000 -0.097 0.000 0.969 245 Q CA 0.956 56.617 55.803 -0.236 0.000 0.838 245 Q CB -0.376 28.071 28.738 -0.485 0.000 0.900 245 Q HN 0.341 nan 8.270 nan 0.000 0.436 246 V N 1.103 121.087 119.914 0.116 0.000 2.255 246 V HA -0.314 3.818 4.120 0.021 0.000 0.247 246 V C 2.362 178.525 176.094 0.115 0.000 1.051 246 V CA 2.168 64.601 62.300 0.222 0.000 1.018 246 V CB -0.623 31.332 31.823 0.219 0.000 0.641 246 V HN 0.333 nan 8.190 nan 0.000 0.445 247 R N 0.113 120.651 120.500 0.063 0.000 2.080 247 R HA -0.182 4.171 4.340 0.021 0.000 0.236 247 R C 2.517 178.829 176.300 0.020 0.000 1.137 247 R CA 2.144 58.269 56.100 0.042 0.000 0.943 247 R CB -0.426 29.891 30.300 0.028 0.000 0.846 247 R HN 0.518 nan 8.270 nan 0.000 0.431 248 S N 0.254 115.944 115.700 -0.017 0.000 2.383 248 S HA -0.126 4.356 4.470 0.021 0.000 0.229 248 S C 1.978 176.561 174.600 -0.029 0.000 1.030 248 S CA 1.597 59.773 58.200 -0.040 0.000 1.002 248 S CB -0.143 63.004 63.200 -0.088 0.000 0.829 248 S HN 0.396 nan 8.310 nan 0.000 0.467 249 S N 1.796 117.484 115.700 -0.020 0.000 2.368 249 S HA 0.012 4.494 4.470 0.021 0.000 0.225 249 S C 1.824 176.466 174.600 0.070 0.000 1.030 249 S CA 0.986 59.209 58.200 0.038 0.000 0.999 249 S CB -0.439 62.858 63.200 0.161 0.000 0.844 249 S HN 0.356 nan 8.310 nan 0.000 0.459 250 L N 1.212 122.482 121.223 0.078 0.000 2.056 250 L HA -0.098 4.255 4.340 0.021 0.000 0.207 250 L C 2.575 179.474 176.870 0.049 0.000 1.078 250 L CA 1.232 56.114 54.840 0.071 0.000 0.749 250 L CB -0.477 41.628 42.059 0.076 0.000 0.901 250 L HN 0.335 nan 8.230 nan 0.000 0.433 251 E N -0.182 120.039 120.200 0.036 0.000 2.152 251 E HA -0.137 4.226 4.350 0.021 0.000 0.192 251 E C 1.569 178.182 176.600 0.021 0.000 0.983 251 E CA 0.768 57.184 56.400 0.027 0.000 0.818 251 E CB -0.029 29.682 29.700 0.019 0.000 0.758 251 E HN 0.468 nan 8.360 nan 0.000 0.467 252 N N 0.224 118.932 118.700 0.014 0.000 2.446 252 N HA -0.060 4.692 4.740 0.021 0.000 0.179 252 N C 1.318 176.837 175.510 0.016 0.000 1.054 252 N CA 1.142 54.197 53.050 0.008 0.000 0.905 252 N CB 0.316 38.797 38.487 -0.009 0.000 0.973 252 N HN 0.181 nan 8.380 nan 0.000 0.448 253 T N -2.813 111.757 114.554 0.027 0.000 3.174 253 T HA 0.109 4.472 4.350 0.021 0.000 0.269 253 T C 0.657 175.376 174.700 0.031 0.000 1.017 253 T CA -0.516 61.603 62.100 0.032 0.000 0.899 253 T CB -0.557 68.339 68.868 0.046 0.000 1.077 253 T HN 0.091 nan 8.240 nan 0.000 0.552 254 T N 1.667 116.239 114.554 0.030 0.000 2.855 254 T HA 0.318 4.680 4.350 0.021 0.000 0.314 254 T C 0.476 175.187 174.700 0.020 0.000 1.077 254 T CA -0.209 61.909 62.100 0.030 0.000 1.095 254 T CB 0.507 69.396 68.868 0.034 0.000 0.987 254 T HN 0.432 nan 8.240 nan 0.000 0.546 255 T N 0.175 114.739 114.554 0.017 0.000 2.729 255 T HA 0.289 4.651 4.350 0.021 0.000 0.296 255 T C 0.048 174.743 174.700 -0.009 0.000 0.928 255 T CA -1.062 61.039 62.100 0.003 0.000 1.045 255 T CB 0.517 69.386 68.868 0.002 0.000 0.902 255 T HN 0.687 nan 8.240 nan 0.000 0.500 256 K N 4.067 124.456 120.400 -0.018 0.000 2.416 256 K HA 0.191 4.524 4.320 0.021 0.000 0.283 256 K C -0.010 176.535 176.600 -0.092 0.000 1.037 256 K CA -0.134 56.133 56.287 -0.034 0.000 0.995 256 K CB 0.332 32.817 32.500 -0.025 0.000 0.938 256 K HN 0.659 nan 8.250 nan 0.000 0.475 257 L N 2.376 123.509 121.223 -0.151 0.000 2.617 257 L HA 0.375 4.727 4.340 0.021 0.000 0.193 257 L C 1.505 178.118 176.870 -0.428 0.000 1.655 257 L CA -0.331 54.277 54.840 -0.386 0.000 3.079 257 L CB -0.520 41.221 42.059 -0.529 0.000 2.896 257 L HN 0.730 nan 8.230 nan 0.000 0.876 258 G N -1.356 106.996 108.800 -0.747 0.000 2.630 258 G HA2 0.065 4.037 3.960 0.021 0.000 0.223 258 G HA3 0.065 4.037 3.960 0.021 0.000 0.223 258 G C -0.937 174.007 174.900 0.073 0.000 1.434 258 G CA -0.330 44.609 45.100 -0.268 0.000 1.057 258 G HN 0.411 nan 8.290 nan 0.000 0.570 259 D N -0.117 120.422 120.400 0.231 0.000 2.533 259 D HA -0.043 4.609 4.640 0.021 0.000 0.236 259 D C 1.986 178.514 176.300 0.380 0.000 1.137 259 D CA 0.601 54.778 54.000 0.296 0.000 0.867 259 D CB 1.080 42.090 40.800 0.350 0.000 1.170 259 D HN 0.242 nan 8.370 nan 0.000 0.474 260 S N 3.682 119.534 115.700 0.253 0.000 2.440 260 S HA -0.226 4.256 4.470 0.021 0.000 0.238 260 S C 1.928 176.634 174.600 0.177 0.000 1.010 260 S CA 0.351 58.671 58.200 0.200 0.000 0.972 260 S CB -0.449 62.827 63.200 0.127 0.000 0.774 260 S HN 0.611 nan 8.310 nan 0.000 0.501 261 F N 1.185 121.165 119.950 0.050 0.000 2.234 261 F HA 0.046 4.586 4.527 0.022 0.000 0.299 261 F C 1.628 177.235 175.800 -0.323 0.000 1.087 261 F CA 1.027 58.943 58.000 -0.142 0.000 1.340 261 F CB -0.114 38.772 39.000 -0.191 0.000 1.031 261 F HN 0.177 nan 8.300 nan 0.000 0.500 262 Y N -3.178 117.207 120.300 0.142 0.000 2.503 262 Y HA 0.063 4.625 4.550 0.020 0.000 0.277 262 Y C 0.942 176.681 175.900 -0.269 0.000 1.102 262 Y CA 0.717 58.773 58.100 -0.073 0.000 1.261 262 Y CB -0.132 38.316 38.460 -0.021 0.000 1.096 262 Y HN -0.024 nan 8.280 nan 0.000 0.546 263 Y N -0.893 119.484 120.300 0.128 0.000 2.563 263 Y HA 0.385 4.946 4.550 0.020 0.000 0.250 263 Y C 1.615 177.532 175.900 0.029 0.000 1.126 263 Y CA -0.175 57.966 58.100 0.069 0.000 1.231 263 Y CB 0.566 39.074 38.460 0.080 0.000 1.288 263 Y HN 0.115 nan 8.280 nan 0.000 0.537 264 G N 1.299 110.174 108.800 0.125 0.000 2.634 264 G HA2 -0.383 3.589 3.960 0.021 0.000 0.309 264 G HA3 -0.383 3.589 3.960 0.021 0.000 0.309 264 G C 1.239 176.197 174.900 0.097 0.000 1.265 264 G CA 0.784 45.927 45.100 0.071 0.000 0.998 264 G HN 0.222 nan 8.290 nan 0.000 0.551 265 K N 2.425 122.867 120.400 0.071 0.000 2.418 265 K HA 0.341 4.673 4.320 0.021 0.000 0.195 265 K C 1.423 178.061 176.600 0.062 0.000 1.035 265 K CA 1.482 57.804 56.287 0.059 0.000 1.003 265 K CB -0.071 32.454 32.500 0.041 0.000 0.793 265 K HN 2.025 nan 8.250 nan 0.000 0.494 266 G N 1.210 110.065 108.800 0.092 0.000 2.352 266 G HA2 -0.166 3.806 3.960 0.021 0.000 0.324 266 G HA3 -0.166 3.806 3.960 0.021 0.000 0.324 266 G C -1.571 173.380 174.900 0.085 0.000 1.249 266 G CA -0.607 44.546 45.100 0.088 0.000 1.053 266 G HN 0.121 nan 8.290 nan 0.000 0.492 267 L N 1.371 122.633 121.223 0.064 0.000 2.331 267 L HA 0.706 5.058 4.340 0.021 0.000 0.278 267 L C 1.111 178.007 176.870 0.044 0.000 1.106 267 L CA -0.501 54.373 54.840 0.057 0.000 0.824 267 L CB 0.588 42.676 42.059 0.048 0.000 1.142 267 L HN 0.905 nan 8.230 nan 0.000 0.443 268 I N 2.092 122.690 120.570 0.046 0.000 2.754 268 I HA 0.304 4.486 4.170 0.021 0.000 0.285 268 I C -0.155 175.987 176.117 0.041 0.000 1.166 268 I CA 0.104 61.432 61.300 0.047 0.000 1.417 268 I CB 0.423 38.458 38.000 0.058 0.000 1.382 268 I HN 0.742 nan 8.210 nan 0.000 0.588 269 N N 5.126 123.852 118.700 0.043 0.000 2.540 269 N HA 0.204 4.956 4.740 0.021 0.000 0.275 269 N C 0.298 175.835 175.510 0.045 0.000 1.053 269 N CA -0.621 52.451 53.050 0.037 0.000 0.876 269 N CB 1.929 40.435 38.487 0.032 0.000 1.284 269 N HN 0.705 nan 8.380 nan 0.000 0.518 270 V N 2.104 122.043 119.914 0.040 0.000 2.515 270 V HA -0.124 4.008 4.120 0.021 0.000 0.250 270 V C 2.015 178.132 176.094 0.039 0.000 1.058 270 V CA 1.674 64.001 62.300 0.044 0.000 1.064 270 V CB -0.715 31.133 31.823 0.041 0.000 0.675 270 V HN 0.724 nan 8.190 nan 0.000 0.461 271 Q N 0.719 120.535 119.800 0.028 0.000 2.050 271 Q HA -0.162 4.191 4.340 0.021 0.000 0.202 271 Q C 2.268 178.295 176.000 0.044 0.000 0.980 271 Q CA 2.316 58.136 55.803 0.028 0.000 0.840 271 Q CB -0.382 28.367 28.738 0.019 0.000 0.898 271 Q HN 0.746 nan 8.270 nan 0.000 0.424 272 A N 0.549 123.397 122.820 0.047 0.000 1.898 272 A HA -0.022 4.310 4.320 0.021 0.000 0.216 272 A C 2.240 179.873 177.584 0.082 0.000 1.181 272 A CA 1.456 53.527 52.037 0.056 0.000 0.620 272 A CB -0.815 18.212 19.000 0.045 0.000 0.819 272 A HN 0.536 nan 8.150 nan 0.000 0.442 273 A N -0.225 122.648 122.820 0.089 0.000 1.969 273 A HA 0.236 4.568 4.320 0.021 0.000 0.218 273 A C 2.314 180.013 177.584 0.191 0.000 1.169 273 A CA 1.706 53.822 52.037 0.133 0.000 0.635 273 A CB -0.745 18.327 19.000 0.120 0.000 0.810 273 A HN 1.031 nan 8.150 nan 0.000 0.445 274 A N -1.374 121.518 122.820 0.120 0.000 2.168 274 A HA 0.079 4.411 4.320 0.021 0.000 0.215 274 A C 1.252 178.929 177.584 0.156 0.000 1.152 274 A CA 0.637 52.721 52.037 0.078 0.000 0.716 274 A CB -0.403 18.577 19.000 -0.033 0.000 0.794 274 A HN 0.587 nan 8.150 nan 0.000 0.465 275 Q N 0.000 119.914 119.800 0.190 0.000 2.315 275 Q HA 0.000 4.352 4.340 0.021 0.000 0.214 275 Q CA 0.000 55.934 55.803 0.218 0.000 1.022 275 Q CB 0.000 28.868 28.738 0.216 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481