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 2sni_1_E 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 QNTTTKLGDS 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 0.000 177.542 177.584 -0.069 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 2 Q N 0.490 120.254 119.800 -0.060 0.000 2.274 2 Q HA 0.740 5.127 4.340 0.079 0.000 0.260 2 Q C -0.969 174.991 176.000 -0.066 0.000 0.974 2 Q CA -0.358 55.401 55.803 -0.074 0.000 0.876 2 Q CB 1.548 30.256 28.738 -0.048 0.000 1.297 2 Q HN 0.730 nan 8.270 nan 0.000 0.446 3 S N 1.713 117.362 115.700 -0.086 0.000 2.513 3 S HA 0.487 5.004 4.470 0.079 0.000 0.299 3 S C -1.176 173.404 174.600 -0.033 0.000 1.087 3 S CA -0.646 57.521 58.200 -0.056 0.000 1.012 3 S CB 1.770 64.927 63.200 -0.073 0.000 1.044 3 S HN 0.497 nan 8.310 nan 0.000 0.485 4 V N 4.903 124.817 119.914 -0.000 0.000 2.318 4 V HA 0.314 4.481 4.120 0.079 0.000 0.271 4 V C -2.199 173.916 176.094 0.035 0.000 1.030 4 V CA -1.884 60.428 62.300 0.020 0.000 0.844 4 V CB 0.405 32.251 31.823 0.039 0.000 1.015 4 V HN 0.667 nan 8.190 nan 0.000 0.460 5 P HA -0.025 nan 4.420 nan 0.000 0.266 5 P C 0.543 177.867 177.300 0.041 0.000 1.193 5 P CA 0.001 63.120 63.100 0.031 0.000 0.770 5 P CB 0.294 31.984 31.700 -0.017 0.000 0.836 6 Y N 1.192 121.530 120.300 0.063 0.000 2.224 6 Y HA -0.103 4.489 4.550 0.070 0.000 0.289 6 Y C 2.193 178.131 175.900 0.063 0.000 1.146 6 Y CA 1.687 59.817 58.100 0.051 0.000 1.182 6 Y CB -1.589 36.894 38.460 0.038 0.000 0.983 6 Y HN 0.373 nan 8.280 nan 0.000 0.524 7 G N 1.048 109.349 108.800 -0.832 0.000 2.469 7 G HA2 -0.258 3.749 3.960 0.079 0.000 0.219 7 G HA3 -0.258 3.749 3.960 0.079 0.000 0.219 7 G C 1.664 176.525 174.900 -0.064 0.000 1.150 7 G CA 1.710 46.477 45.100 -0.554 0.000 0.763 7 G HN 0.418 nan 8.290 nan 0.000 0.561 8 V N 1.707 121.642 119.914 0.035 0.000 2.343 8 V HA -0.195 3.972 4.120 0.079 0.000 0.247 8 V C 3.189 179.306 176.094 0.037 0.000 1.051 8 V CA 2.435 64.779 62.300 0.074 0.000 1.036 8 V CB -0.354 31.500 31.823 0.053 0.000 0.654 8 V HN 0.610 nan 8.190 nan 0.000 0.451 9 S N -0.790 114.931 115.700 0.034 0.000 2.470 9 S HA -0.178 4.339 4.470 0.079 0.000 0.225 9 S C 1.887 176.511 174.600 0.040 0.000 1.006 9 S CA 1.010 59.230 58.200 0.032 0.000 0.934 9 S CB -0.260 62.969 63.200 0.048 0.000 0.778 9 S HN 0.646 nan 8.310 nan 0.000 0.517 10 Q N 1.658 121.491 119.800 0.055 0.000 2.170 10 Q HA -0.057 4.330 4.340 0.079 0.000 0.203 10 Q C 1.952 177.969 176.000 0.028 0.000 0.976 10 Q CA 1.752 57.594 55.803 0.064 0.000 0.858 10 Q CB -0.439 28.368 28.738 0.115 0.000 0.907 10 Q HN 0.911 nan 8.270 nan 0.000 0.433 11 I N -3.474 117.105 120.570 0.015 0.000 3.793 11 I HA 0.135 4.352 4.170 0.079 0.000 0.315 11 I C -0.255 175.870 176.117 0.014 0.000 1.275 11 I CA -0.036 61.276 61.300 0.020 0.000 1.214 11 I CB 0.407 38.430 38.000 0.038 0.000 1.018 11 I HN -0.022 nan 8.210 nan 0.000 0.439 12 K N 0.230 120.631 120.400 0.000 0.000 3.338 12 K HA -0.202 4.165 4.320 0.079 0.000 0.292 12 K C 1.191 177.750 176.600 -0.069 0.000 1.268 12 K CA 0.736 57.011 56.287 -0.022 0.000 0.853 12 K CB -2.079 30.419 32.500 -0.004 0.000 1.342 12 K HN 0.620 nan 8.250 nan 0.000 0.501 13 A N 0.784 123.542 122.820 -0.103 0.000 1.902 13 A HA -0.090 4.277 4.320 0.079 0.000 0.217 13 A C -0.531 176.721 177.584 -0.552 0.000 1.181 13 A CA 1.609 53.502 52.037 -0.242 0.000 0.623 13 A CB -0.825 18.071 19.000 -0.173 0.000 0.818 13 A HN 0.272 nan 8.150 nan 0.000 0.443 14 P HA -0.156 nan 4.420 nan 0.000 0.217 14 P C 1.632 178.818 177.300 -0.190 0.000 1.148 14 P CA 1.869 64.748 63.100 -0.368 0.000 0.828 14 P CB -0.130 31.503 31.700 -0.111 0.000 0.783 15 A N -1.173 121.575 122.820 -0.120 0.000 1.978 15 A HA -0.172 4.195 4.320 0.079 0.000 0.220 15 A C 2.158 179.736 177.584 -0.010 0.000 1.170 15 A CA 1.474 53.487 52.037 -0.040 0.000 0.636 15 A CB -1.586 17.404 19.000 -0.017 0.000 0.810 15 A HN 0.151 nan 8.150 nan 0.000 0.448 16 L N -1.705 119.493 121.223 -0.041 0.000 2.095 16 L HA -0.070 4.317 4.340 0.079 0.000 0.204 16 L C 2.410 179.370 176.870 0.150 0.000 1.080 16 L CA 1.387 56.281 54.840 0.089 0.000 0.759 16 L CB -0.505 41.602 42.059 0.081 0.000 0.914 16 L HN 0.547 nan 8.230 nan 0.000 0.439 17 H N -1.583 117.514 119.070 0.045 0.000 2.352 17 H HA -0.186 4.416 4.556 0.077 0.000 0.299 17 H C 2.452 177.756 175.328 -0.040 0.000 1.097 17 H CA 1.292 57.340 56.048 -0.000 0.000 1.311 17 H CB -0.062 29.699 29.762 -0.002 0.000 1.377 17 H HN 0.423 nan 8.280 nan 0.000 0.504 18 S N 0.888 116.647 115.700 0.098 0.000 2.423 18 S HA -0.183 4.334 4.470 0.079 0.000 0.231 18 S C 1.806 176.393 174.600 -0.021 0.000 1.014 18 S CA 1.115 59.332 58.200 0.029 0.000 0.965 18 S CB -0.083 63.130 63.200 0.023 0.000 0.785 18 S HN 0.480 nan 8.310 nan 0.000 0.495 19 Q N 0.523 120.306 119.800 -0.029 0.000 2.451 19 Q HA 0.339 4.726 4.340 0.079 0.000 0.206 19 Q C 1.288 177.054 176.000 -0.389 0.000 0.947 19 Q CA 0.354 56.093 55.803 -0.106 0.000 0.937 19 Q CB 0.059 28.826 28.738 0.048 0.000 1.025 19 Q HN 0.790 nan 8.270 nan 0.000 0.511 20 G N -0.018 108.582 108.800 -0.333 0.000 2.144 20 G HA2 -0.246 3.761 3.960 0.079 0.000 0.218 20 G HA3 -0.246 3.761 3.960 0.079 0.000 0.218 20 G C -0.703 173.877 174.900 -0.533 0.000 0.988 20 G CA -0.519 44.334 45.100 -0.412 0.000 0.659 20 G HN 0.256 nan 8.290 nan 0.000 0.522 21 Y N 1.383 121.693 120.300 0.016 0.000 2.434 21 Y HA 0.536 5.133 4.550 0.078 0.000 0.341 21 Y C 1.386 177.337 175.900 0.086 0.000 0.965 21 Y CA -0.320 57.786 58.100 0.010 0.000 1.205 21 Y CB 1.479 39.923 38.460 -0.026 0.000 1.121 21 Y HN 0.255 nan 8.280 nan 0.000 0.507 22 T N -1.991 112.647 114.554 0.139 0.000 3.145 22 T HA 0.388 4.785 4.350 0.079 0.000 0.281 22 T C 1.173 175.901 174.700 0.046 0.000 1.003 22 T CA 0.015 62.150 62.100 0.057 0.000 0.901 22 T CB 0.015 68.816 68.868 -0.112 0.000 1.112 22 T HN 0.922 nan 8.240 nan 0.000 0.535 23 G N 1.570 110.419 108.800 0.082 0.000 2.149 23 G HA2 -0.243 3.764 3.960 0.079 0.000 0.235 23 G HA3 -0.243 3.764 3.960 0.079 0.000 0.235 23 G C 0.022 174.947 174.900 0.042 0.000 1.018 23 G CA -0.146 44.991 45.100 0.061 0.000 0.728 23 G HN 0.731 nan 8.290 nan 0.000 0.508 24 S N 0.929 116.650 115.700 0.036 0.000 2.552 24 S HA 0.350 4.867 4.470 0.079 0.000 0.289 24 S C 1.207 175.828 174.600 0.035 0.000 1.304 24 S CA 0.402 58.616 58.200 0.024 0.000 1.063 24 S CB 0.613 63.821 63.200 0.012 0.000 0.848 24 S HN 0.709 nan 8.310 nan 0.000 0.499 25 N N -0.943 117.779 118.700 0.038 0.000 2.741 25 N HA -0.147 4.640 4.740 0.079 0.000 0.251 25 N C -0.820 174.728 175.510 0.063 0.000 1.112 25 N CA 0.615 53.694 53.050 0.050 0.000 0.750 25 N CB -1.521 36.988 38.487 0.037 0.000 1.119 25 N HN 0.385 nan 8.380 nan 0.000 0.561 26 V N 0.924 120.880 119.914 0.070 0.000 2.394 26 V HA 0.244 4.411 4.120 0.079 0.000 0.282 26 V C 0.623 176.792 176.094 0.125 0.000 1.031 26 V CA -0.582 61.766 62.300 0.080 0.000 0.881 26 V CB 1.973 33.836 31.823 0.066 0.000 0.982 26 V HN -0.013 nan 8.190 nan 0.000 0.451 27 K N 3.889 124.374 120.400 0.141 0.000 2.264 27 K HA 0.609 4.976 4.320 0.079 0.000 0.277 27 K C -1.072 175.648 176.600 0.200 0.000 1.067 27 K CA -0.386 56.041 56.287 0.233 0.000 0.900 27 K CB 1.653 34.236 32.500 0.137 0.000 1.124 27 K HN 0.467 nan 8.250 nan 0.000 0.469 28 V N 2.446 122.522 119.914 0.271 0.000 2.409 28 V HA 0.434 4.601 4.120 0.079 0.000 0.291 28 V C -0.262 176.002 176.094 0.283 0.000 1.020 28 V CA -1.023 61.403 62.300 0.211 0.000 0.848 28 V CB 1.493 33.402 31.823 0.143 0.000 0.990 28 V HN 0.840 nan 8.190 nan 0.000 0.430 29 A N 4.795 127.757 122.820 0.237 0.000 2.260 29 A HA 0.708 5.076 4.320 0.079 0.000 0.308 29 A C -0.387 177.298 177.584 0.168 0.000 1.254 29 A CA -0.419 51.772 52.037 0.257 0.000 0.874 29 A CB 0.872 20.039 19.000 0.279 0.000 1.153 29 A HN 0.689 nan 8.150 nan 0.000 0.527 30 V N 5.374 125.374 119.914 0.144 0.000 2.320 30 V HA 0.159 4.326 4.120 0.079 0.000 0.265 30 V C 0.077 176.219 176.094 0.079 0.000 1.048 30 V CA 0.039 62.399 62.300 0.100 0.000 0.865 30 V CB 0.257 32.129 31.823 0.081 0.000 1.043 30 V HN 0.725 nan 8.190 nan 0.000 0.474 31 I N 5.324 125.942 120.570 0.081 0.000 2.294 31 I HA 0.360 4.577 4.170 0.079 0.000 0.295 31 I C 0.317 176.471 176.117 0.062 0.000 1.098 31 I CA 0.589 61.923 61.300 0.058 0.000 1.277 31 I CB 0.201 38.243 38.000 0.071 0.000 1.434 31 I HN 0.663 nan 8.210 nan 0.000 0.498 32 D N 2.561 122.990 120.400 0.048 0.000 3.831 32 D HA 0.095 4.782 4.640 0.079 0.000 0.327 32 D C 0.460 176.785 176.300 0.041 0.000 1.505 32 D CA -0.122 53.922 54.000 0.072 0.000 0.976 32 D CB 1.294 42.176 40.800 0.137 0.000 1.421 32 D HN 0.292 nan 8.370 nan 0.000 0.624 33 S N -0.037 115.703 115.700 0.067 0.000 2.671 33 S HA 0.483 5.001 4.470 0.079 0.000 0.220 33 S C 0.890 175.501 174.600 0.018 0.000 0.951 33 S CA 0.949 59.172 58.200 0.039 0.000 0.932 33 S CB -0.168 63.068 63.200 0.060 0.000 0.777 33 S HN 0.931 nan 8.310 nan 0.000 0.508 34 G N 0.499 109.302 108.800 0.005 0.000 2.655 34 G HA2 -0.001 4.006 3.960 0.079 0.000 0.680 34 G HA3 -0.001 4.006 3.960 0.079 0.000 0.680 34 G C -1.119 173.804 174.900 0.038 0.000 1.302 34 G CA -0.550 44.539 45.100 -0.018 0.000 0.872 34 G HN 0.620 nan 8.290 nan 0.000 0.540 35 I N -0.022 120.586 120.570 0.063 0.000 2.571 35 I HA 0.285 4.502 4.170 0.079 0.000 0.289 35 I C -0.888 175.298 176.117 0.115 0.000 1.115 35 I CA -0.752 60.600 61.300 0.086 0.000 1.045 35 I CB 2.187 40.240 38.000 0.089 0.000 1.238 35 I HN 0.560 nan 8.210 nan 0.000 0.424 36 D N 3.949 124.400 120.400 0.085 0.000 2.398 36 D HA 0.019 4.707 4.640 0.079 0.000 0.250 36 D C 1.314 177.663 176.300 0.081 0.000 1.287 36 D CA 0.182 54.235 54.000 0.088 0.000 0.992 36 D CB 0.793 41.642 40.800 0.081 0.000 1.071 36 D HN 0.567 nan 8.370 nan 0.000 0.514 37 S N 1.434 117.182 115.700 0.079 0.000 2.507 37 S HA -0.179 4.338 4.470 0.079 0.000 0.235 37 S C 1.738 176.323 174.600 -0.025 0.000 0.988 37 S CA 0.732 58.924 58.200 -0.012 0.000 0.944 37 S CB -0.323 62.781 63.200 -0.161 0.000 0.762 37 S HN 0.377 nan 8.310 nan 0.000 0.526 38 S N 0.259 115.962 115.700 0.005 0.000 2.603 38 S HA 0.036 4.553 4.470 0.079 0.000 0.220 38 S C 0.654 175.246 174.600 -0.013 0.000 0.967 38 S CA -0.485 57.704 58.200 -0.018 0.000 0.920 38 S CB -0.780 62.406 63.200 -0.023 0.000 0.773 38 S HN 0.655 nan 8.310 nan 0.000 0.529 39 H N 3.404 122.437 119.070 -0.060 0.000 3.004 39 H HA 0.178 4.779 4.556 0.075 0.000 0.316 39 H C -1.922 173.370 175.328 -0.059 0.000 1.014 39 H CA -1.158 54.844 56.048 -0.077 0.000 1.454 39 H CB 1.340 31.042 29.762 -0.100 0.000 1.472 39 H HN 0.118 nan 8.280 nan 0.000 0.571 40 P HA -0.095 nan 4.420 nan 0.000 0.221 40 P C 0.578 177.989 177.300 0.185 0.000 1.145 40 P CA 1.124 64.260 63.100 0.061 0.000 0.795 40 P CB 0.374 32.059 31.700 -0.025 0.000 0.775 41 D N -1.347 119.308 120.400 0.425 0.000 2.388 41 D HA 0.204 4.891 4.640 0.079 0.000 0.221 41 D C -0.082 176.244 176.300 0.042 0.000 1.133 41 D CA 0.131 54.255 54.000 0.207 0.000 0.831 41 D CB -0.121 40.835 40.800 0.260 0.000 0.962 41 D HN 0.078 nan 8.370 nan 0.000 0.502 42 L N 0.142 121.391 121.223 0.045 0.000 2.371 42 L HA 0.490 4.877 4.340 0.079 0.000 0.262 42 L C -0.519 176.332 176.870 -0.031 0.000 1.006 42 L CA -1.124 53.699 54.840 -0.029 0.000 0.818 42 L CB 2.156 44.182 42.059 -0.055 0.000 1.354 42 L HN -0.377 nan 8.230 nan 0.000 0.415 43 K N 2.016 122.381 120.400 -0.060 0.000 2.604 43 K HA 0.460 4.827 4.320 0.079 0.000 0.247 43 K C -1.530 175.000 176.600 -0.117 0.000 0.956 43 K CA -0.406 55.830 56.287 -0.085 0.000 0.896 43 K CB 1.397 33.851 32.500 -0.077 0.000 1.131 43 K HN 0.256 nan 8.250 nan 0.000 0.440 44 V N 4.559 124.382 119.914 -0.151 0.000 2.432 44 V HA 0.383 4.550 4.120 0.079 0.000 0.275 44 V C 1.240 177.173 176.094 -0.269 0.000 1.043 44 V CA 0.070 62.258 62.300 -0.186 0.000 0.925 44 V CB 0.955 32.683 31.823 -0.158 0.000 0.985 44 V HN 0.891 nan 8.190 nan 0.000 0.466 45 A N 3.700 126.294 122.820 -0.375 0.000 1.975 45 A HA 0.591 4.958 4.320 0.079 0.000 0.215 45 A C 1.154 178.523 177.584 -0.359 0.000 1.170 45 A CA 1.182 52.937 52.037 -0.470 0.000 0.656 45 A CB -0.109 18.420 19.000 -0.786 0.000 0.821 45 A HN 1.311 nan 8.150 nan 0.000 0.449 46 G N -3.700 104.943 108.800 -0.262 0.000 2.360 46 G HA2 0.585 4.592 3.960 0.079 0.000 0.276 46 G HA3 0.585 4.592 3.960 0.079 0.000 0.276 46 G C -0.257 174.956 174.900 0.521 0.000 1.256 46 G CA 0.091 45.355 45.100 0.275 0.000 0.890 46 G HN 1.723 nan 8.290 nan 0.000 0.486 47 G N -1.997 107.103 108.800 0.499 0.000 2.341 47 G HA2 0.732 4.740 3.960 0.079 0.000 0.293 47 G HA3 0.732 4.740 3.960 0.079 0.000 0.293 47 G C -1.026 173.668 174.900 -0.344 0.000 1.298 47 G CA 0.927 46.025 45.100 -0.003 0.000 0.868 47 G HN 2.416 nan 8.290 nan 0.000 0.540 48 A N -0.933 121.449 122.820 -0.729 0.000 2.574 48 A HA 0.922 5.290 4.320 0.079 0.000 0.297 48 A C -0.424 176.819 177.584 -0.569 0.000 1.062 48 A CA 0.412 52.043 52.037 -0.677 0.000 0.686 48 A CB 1.626 20.001 19.000 -1.042 0.000 1.285 48 A HN 2.089 nan 8.150 nan 0.000 0.403 49 S N 1.327 116.778 115.700 -0.415 0.000 2.451 49 S HA 0.568 5.085 4.470 0.079 0.000 0.301 49 S C 0.541 174.960 174.600 -0.301 0.000 1.116 49 S CA -0.618 57.375 58.200 -0.345 0.000 1.093 49 S CB 0.409 63.421 63.200 -0.313 0.000 1.017 49 S HN 0.544 nan 8.310 nan 0.000 0.482 50 M N 3.841 123.263 119.600 -0.297 0.000 2.333 50 M HA 0.238 4.765 4.480 0.079 0.000 0.257 50 M C -0.244 175.704 176.300 -0.588 0.000 1.078 50 M CA 0.244 55.367 55.300 -0.296 0.000 1.005 50 M CB -0.007 32.511 32.600 -0.136 0.000 1.444 50 M HN 0.321 nan 8.290 nan 0.000 0.496 51 V N 3.194 122.727 119.914 -0.635 0.000 2.389 51 V HA 0.130 4.297 4.120 0.079 0.000 0.264 51 V C -1.429 174.272 176.094 -0.655 0.000 1.049 51 V CA -0.887 60.821 62.300 -0.987 0.000 0.932 51 V CB 0.699 32.120 31.823 -0.671 0.000 1.011 51 V HN 0.091 nan 8.190 nan 0.000 0.475 52 P HA -0.173 nan 4.420 nan 0.000 0.216 52 P C 1.544 178.713 177.300 -0.219 0.000 1.157 52 P CA 1.795 64.695 63.100 -0.332 0.000 0.880 52 P CB 0.137 31.711 31.700 -0.211 0.000 0.791 53 S N -2.321 113.255 115.700 -0.208 0.000 2.593 53 S HA 0.083 4.600 4.470 0.079 0.000 0.217 53 S C 0.494 175.019 174.600 -0.125 0.000 0.966 53 S CA 0.082 58.209 58.200 -0.122 0.000 0.914 53 S CB -0.464 62.696 63.200 -0.068 0.000 0.776 53 S HN 0.191 nan 8.310 nan 0.000 0.523 54 E N 1.602 121.694 120.200 -0.180 0.000 2.731 54 E HA 0.166 4.563 4.350 0.079 0.000 0.248 54 E C 0.114 176.602 176.600 -0.187 0.000 1.084 54 E CA -0.089 56.218 56.400 -0.155 0.000 0.776 54 E CB 1.246 30.860 29.700 -0.143 0.000 1.404 54 E HN 0.431 nan 8.360 nan 0.000 0.395 55 T N -0.580 113.880 114.554 -0.156 0.000 3.055 55 T HA -0.049 4.348 4.350 0.079 0.000 0.265 55 T C 0.777 175.365 174.700 -0.185 0.000 1.111 55 T CA 0.252 62.254 62.100 -0.164 0.000 1.118 55 T CB -0.000 68.796 68.868 -0.119 0.000 0.909 55 T HN 0.063 nan 8.240 nan 0.000 0.501 56 N N 2.930 121.529 118.700 -0.167 0.000 2.439 56 N HA 0.303 5.090 4.740 0.079 0.000 0.249 56 N C -1.737 173.602 175.510 -0.285 0.000 1.003 56 N CA -2.622 50.309 53.050 -0.199 0.000 0.942 56 N CB 1.908 40.346 38.487 -0.081 0.000 1.115 56 N HN 0.053 nan 8.380 nan 0.000 0.505 57 P HA 0.009 nan 4.420 nan 0.000 0.236 57 P C 0.093 177.127 177.300 -0.443 0.000 1.177 57 P CA 0.684 63.456 63.100 -0.547 0.000 0.773 57 P CB 0.024 31.263 31.700 -0.769 0.000 0.878 58 F N -0.052 119.867 119.950 -0.051 0.000 2.664 58 F HA 0.311 4.884 4.527 0.077 0.000 0.301 58 F C 1.219 177.003 175.800 -0.026 0.000 1.126 58 F CA -0.372 57.606 58.000 -0.037 0.000 1.373 58 F CB -0.384 38.596 39.000 -0.033 0.000 1.042 58 F HN -0.044 nan 8.300 nan 0.000 0.535 59 Q N 1.466 121.301 119.800 0.058 0.000 2.401 59 Q HA 0.153 4.540 4.340 0.079 0.000 0.260 59 Q C -1.421 174.589 176.000 0.016 0.000 1.034 59 Q CA -0.368 55.457 55.803 0.037 0.000 0.737 59 Q CB 1.081 29.824 28.738 0.009 0.000 1.227 59 Q HN 0.038 nan 8.270 nan 0.000 0.488 60 D N 3.347 123.770 120.400 0.039 0.000 2.479 60 D HA 0.142 4.830 4.640 0.079 0.000 0.218 60 D C 0.129 176.454 176.300 0.042 0.000 1.131 60 D CA -0.182 53.844 54.000 0.042 0.000 0.916 60 D CB 0.541 41.379 40.800 0.063 0.000 1.022 60 D HN 0.470 nan 8.370 nan 0.000 0.515 61 N N 2.738 121.455 118.700 0.028 0.000 2.461 61 N HA -0.079 4.708 4.740 0.079 0.000 0.188 61 N C 0.956 176.489 175.510 0.037 0.000 1.134 61 N CA 0.093 53.159 53.050 0.027 0.000 0.878 61 N CB 0.346 38.841 38.487 0.012 0.000 0.972 61 N HN 0.513 nan 8.380 nan 0.000 0.456 62 N N 0.397 119.128 118.700 0.052 0.000 2.591 62 N HA -0.100 4.687 4.740 0.079 0.000 0.200 62 N C 0.703 176.276 175.510 0.104 0.000 1.040 62 N CA 1.614 54.701 53.050 0.062 0.000 0.911 62 N CB 0.503 39.020 38.487 0.049 0.000 1.259 62 N HN 0.096 nan 8.380 nan 0.000 0.438 63 S N -1.445 114.333 115.700 0.130 0.000 1.613 63 S HA -0.191 4.326 4.470 0.079 0.000 0.248 63 S C 1.213 175.960 174.600 0.246 0.000 0.964 63 S CA 0.836 59.142 58.200 0.176 0.000 1.207 63 S CB -2.321 61.001 63.200 0.204 0.000 1.440 63 S HN 0.596 nan 8.310 nan 0.000 0.529 64 H N 2.120 121.259 119.070 0.114 0.000 2.290 64 H HA 0.009 4.610 4.556 0.075 0.000 0.298 64 H C 2.270 177.676 175.328 0.129 0.000 1.087 64 H CA 2.704 58.808 56.048 0.093 0.000 1.291 64 H CB -1.025 28.721 29.762 -0.027 0.000 1.369 64 H HN 0.661 nan 8.280 nan 0.000 0.492 65 G N -0.408 108.532 108.800 0.233 0.000 2.440 65 G HA2 -0.274 3.733 3.960 0.079 0.000 0.218 65 G HA3 -0.274 3.733 3.960 0.079 0.000 0.218 65 G C 1.804 176.751 174.900 0.079 0.000 1.154 65 G CA 1.473 46.664 45.100 0.152 0.000 0.767 65 G HN 0.468 nan 8.290 nan 0.000 0.552 66 T N -0.303 114.302 114.554 0.084 0.000 2.746 66 T HA -0.115 4.283 4.350 0.079 0.000 0.267 66 T C 2.017 176.719 174.700 0.002 0.000 1.039 66 T CA 1.242 63.362 62.100 0.034 0.000 1.142 66 T CB -0.378 68.514 68.868 0.040 0.000 0.866 66 T HN 0.405 nan 8.240 nan 0.000 0.444 67 H N 0.805 119.859 119.070 -0.027 0.000 2.293 67 H HA -0.037 4.569 4.556 0.084 0.000 0.300 67 H C 2.280 177.561 175.328 -0.078 0.000 1.082 67 H CA 1.496 57.518 56.048 -0.044 0.000 1.308 67 H CB -0.386 29.422 29.762 0.076 0.000 1.375 67 H HN 0.150 nan 8.280 nan 0.000 0.495 68 V N 1.384 121.325 119.914 0.045 0.000 2.332 68 V HA -0.276 3.891 4.120 0.079 0.000 0.248 68 V C 3.046 179.109 176.094 -0.051 0.000 1.055 68 V CA 1.603 63.893 62.300 -0.017 0.000 1.038 68 V CB -1.202 30.595 31.823 -0.044 0.000 0.651 68 V HN 0.571 nan 8.190 nan 0.000 0.450 69 A N 0.487 123.282 122.820 -0.043 0.000 1.902 69 A HA -0.103 4.264 4.320 0.079 0.000 0.217 69 A C 2.432 179.955 177.584 -0.101 0.000 1.181 69 A CA 1.930 53.937 52.037 -0.050 0.000 0.623 69 A CB -1.204 17.778 19.000 -0.030 0.000 0.818 69 A HN 0.535 nan 8.150 nan 0.000 0.443 70 G N -1.115 107.590 108.800 -0.158 0.000 2.422 70 G HA2 -0.160 3.847 3.960 0.079 0.000 0.218 70 G HA3 -0.160 3.847 3.960 0.079 0.000 0.218 70 G C 1.553 176.339 174.900 -0.189 0.000 1.146 70 G CA 1.655 46.634 45.100 -0.202 0.000 0.769 70 G HN 0.441 nan 8.290 nan 0.000 0.547 71 T N 0.768 115.191 114.554 -0.218 0.000 2.777 71 T HA -0.081 4.316 4.350 0.079 0.000 0.266 71 T C 2.565 177.141 174.700 -0.207 0.000 1.040 71 T CA 1.146 63.088 62.100 -0.263 0.000 1.141 71 T CB -0.202 68.453 68.868 -0.355 0.000 0.868 71 T HN 0.075 nan 8.240 nan 0.000 0.444 72 V N 0.979 120.811 119.914 -0.136 0.000 2.261 72 V HA 0.034 4.201 4.120 0.079 0.000 0.246 72 V C 1.900 177.963 176.094 -0.051 0.000 1.047 72 V CA 1.704 63.960 62.300 -0.073 0.000 1.015 72 V CB -0.553 31.254 31.823 -0.028 0.000 0.642 72 V HN 0.565 nan 8.190 nan 0.000 0.446 73 A N -1.242 121.540 122.820 -0.063 0.000 2.579 73 A HA 0.713 5.080 4.320 0.079 0.000 0.254 73 A C 0.439 177.981 177.584 -0.069 0.000 0.873 73 A CA 0.274 52.279 52.037 -0.054 0.000 1.106 73 A CB -0.246 18.732 19.000 -0.036 0.000 1.222 73 A HN 0.515 nan 8.150 nan 0.000 0.470 74 A N 0.541 123.311 122.820 -0.083 0.000 2.561 74 A HA 0.443 4.810 4.320 0.079 0.000 0.234 74 A C 0.502 178.051 177.584 -0.058 0.000 1.055 74 A CA 0.263 52.254 52.037 -0.077 0.000 0.756 74 A CB -0.188 18.767 19.000 -0.074 0.000 0.986 74 A HN 0.692 nan 8.150 nan 0.000 0.505 75 L N 1.614 122.812 121.223 -0.042 0.000 2.483 75 L HA 0.026 4.413 4.340 0.079 0.000 0.276 75 L C 0.766 177.608 176.870 -0.046 0.000 1.213 75 L CA -0.224 54.591 54.840 -0.042 0.000 0.843 75 L CB 0.099 42.146 42.059 -0.021 0.000 1.107 75 L HN 0.780 nan 8.230 nan 0.000 0.487 76 N N 3.293 121.953 118.700 -0.068 0.000 2.469 76 N HA 0.212 5.000 4.740 0.079 0.000 0.239 76 N C -0.811 174.671 175.510 -0.048 0.000 1.053 76 N CA -0.197 52.809 53.050 -0.072 0.000 0.937 76 N CB 0.073 38.490 38.487 -0.116 0.000 1.163 76 N HN 0.786 nan 8.380 nan 0.000 0.509 77 N N -0.523 118.157 118.700 -0.032 0.000 3.662 77 N HA 0.177 4.964 4.740 0.079 0.000 0.343 77 N C -0.763 174.735 175.510 -0.020 0.000 1.583 77 N CA -0.664 52.373 53.050 -0.022 0.000 0.710 77 N CB 0.198 38.679 38.487 -0.011 0.000 2.746 77 N HN 0.151 nan 8.380 nan 0.000 0.577 78 S N -0.468 115.223 115.700 -0.015 0.000 2.664 78 S HA 0.371 4.888 4.470 0.079 0.000 0.245 78 S C 0.273 174.860 174.600 -0.022 0.000 1.019 78 S CA -0.737 57.452 58.200 -0.019 0.000 0.996 78 S CB -1.150 62.041 63.200 -0.016 0.000 0.878 78 S HN 0.510 nan 8.310 nan 0.000 0.493 79 I N -3.953 116.607 120.570 -0.018 0.000 3.042 79 I HA 0.886 5.104 4.170 0.079 0.000 0.310 79 I C 0.847 176.927 176.117 -0.062 0.000 1.117 79 I CA -0.460 60.827 61.300 -0.021 0.000 1.003 79 I CB 1.182 39.209 38.000 0.045 0.000 1.228 79 I HN 0.260 nan 8.210 nan 0.000 0.443 80 G N 2.466 111.136 108.800 -0.215 0.000 2.672 80 G HA2 -0.208 3.799 3.960 0.079 0.000 0.324 80 G HA3 -0.208 3.799 3.960 0.079 0.000 0.324 80 G C 0.237 174.939 174.900 -0.329 0.000 1.286 80 G CA 1.486 46.246 45.100 -0.566 0.000 1.004 80 G HN 1.742 nan 8.290 nan 0.000 0.548 81 V N -2.523 117.298 119.914 -0.154 0.000 3.352 81 V HA 0.926 5.093 4.120 0.079 0.000 0.299 81 V C 0.037 176.106 176.094 -0.042 0.000 1.228 81 V CA -0.126 62.123 62.300 -0.084 0.000 1.017 81 V CB 1.572 33.360 31.823 -0.058 0.000 1.237 81 V HN 1.740 nan 8.190 nan 0.000 0.472 82 L N 0.596 121.799 121.223 -0.034 0.000 2.470 82 L HA 0.887 5.274 4.340 0.079 0.000 0.268 82 L C 0.101 176.959 176.870 -0.021 0.000 0.964 82 L CA 0.360 55.187 54.840 -0.023 0.000 0.839 82 L CB 1.313 43.376 42.059 0.008 0.000 1.276 82 L HN 1.116 nan 8.230 nan 0.000 0.403 83 G N 2.627 111.405 108.800 -0.037 0.000 2.528 83 G HA2 0.433 4.440 3.960 0.079 0.000 0.289 83 G HA3 0.433 4.440 3.960 0.079 0.000 0.289 83 G C 0.729 175.647 174.900 0.030 0.000 1.192 83 G CA -0.237 44.836 45.100 -0.045 0.000 0.921 83 G HN 0.558 nan 8.290 nan 0.000 0.512 84 V N 0.659 120.587 119.914 0.023 0.000 2.469 84 V HA 0.014 4.181 4.120 0.079 0.000 0.251 84 V C 1.858 178.077 176.094 0.208 0.000 1.064 84 V CA 2.257 64.626 62.300 0.113 0.000 1.066 84 V CB -0.501 31.349 31.823 0.046 0.000 0.667 84 V HN 0.875 nan 8.190 nan 0.000 0.461 85 A N -0.083 122.792 122.820 0.091 0.000 3.082 85 A HA 0.543 4.910 4.320 0.079 0.000 0.328 85 A C -1.538 176.036 177.584 -0.016 0.000 1.089 85 A CA -0.823 51.251 52.037 0.061 0.000 0.802 85 A CB 0.518 19.555 19.000 0.062 0.000 1.138 85 A HN 0.266 nan 8.150 nan 0.000 0.474 86 P HA -0.051 nan 4.420 nan 0.000 0.230 86 P C 0.853 178.102 177.300 -0.085 0.000 1.158 86 P CA 1.096 64.132 63.100 -0.108 0.000 0.769 86 P CB 0.393 31.985 31.700 -0.180 0.000 0.807 87 S N -0.920 114.738 115.700 -0.070 0.000 2.540 87 S HA 0.344 4.861 4.470 0.079 0.000 0.218 87 S C 1.072 175.663 174.600 -0.016 0.000 0.977 87 S CA -0.356 57.817 58.200 -0.045 0.000 0.918 87 S CB -0.118 63.056 63.200 -0.043 0.000 0.806 87 S HN 0.209 nan 8.310 nan 0.000 0.496 88 A N 1.643 124.461 122.820 -0.004 0.000 2.425 88 A HA 0.457 4.824 4.320 0.079 0.000 0.242 88 A C 0.353 177.947 177.584 0.017 0.000 1.077 88 A CA -0.140 51.912 52.037 0.025 0.000 0.781 88 A CB 0.194 19.217 19.000 0.038 0.000 1.020 88 A HN 0.245 nan 8.150 nan 0.000 0.494 89 S N 1.085 116.821 115.700 0.059 0.000 2.400 89 S HA 0.322 4.839 4.470 0.079 0.000 0.295 89 S C -0.334 174.288 174.600 0.037 0.000 1.113 89 S CA -0.244 57.974 58.200 0.031 0.000 1.064 89 S CB -0.036 63.252 63.200 0.147 0.000 0.990 89 S HN 0.549 nan 8.310 nan 0.000 0.502 90 L N 5.439 126.592 121.223 -0.116 0.000 2.281 90 L HA 0.436 4.823 4.340 0.079 0.000 0.285 90 L C -1.388 175.345 176.870 -0.227 0.000 1.074 90 L CA -0.084 54.717 54.840 -0.065 0.000 0.817 90 L CB -0.019 42.006 42.059 -0.056 0.000 1.168 90 L HN 0.513 nan 8.230 nan 0.000 0.434 91 Y N 3.879 124.255 120.300 0.127 0.000 2.341 91 Y HA 0.646 5.244 4.550 0.079 0.000 0.338 91 Y C 0.363 176.314 175.900 0.085 0.000 0.965 91 Y CA -0.856 57.342 58.100 0.163 0.000 1.108 91 Y CB 1.733 40.362 38.460 0.282 0.000 1.180 91 Y HN 0.670 nan 8.280 nan 0.000 0.458 92 A N 3.633 126.555 122.820 0.171 0.000 2.316 92 A HA 0.605 4.972 4.320 0.079 0.000 0.311 92 A C -0.931 176.563 177.584 -0.150 0.000 1.339 92 A CA -0.529 51.533 52.037 0.041 0.000 0.960 92 A CB -0.324 18.734 19.000 0.097 0.000 1.152 92 A HN 0.541 nan 8.150 nan 0.000 0.547 93 V N 4.184 124.012 119.914 -0.144 0.000 2.275 93 V HA 0.238 4.405 4.120 0.079 0.000 0.272 93 V C 0.367 176.366 176.094 -0.158 0.000 1.028 93 V CA -0.627 61.513 62.300 -0.266 0.000 0.810 93 V CB 0.858 32.538 31.823 -0.238 0.000 1.043 93 V HN 0.860 nan 8.190 nan 0.000 0.453 94 K N 3.875 124.153 120.400 -0.204 0.000 2.284 94 K HA 0.375 4.742 4.320 0.079 0.000 0.287 94 K C 0.517 177.045 176.600 -0.120 0.000 1.081 94 K CA -0.144 56.058 56.287 -0.141 0.000 0.910 94 K CB 1.303 33.693 32.500 -0.183 0.000 1.088 94 K HN 0.617 nan 8.250 nan 0.000 0.478 95 V N 2.718 122.618 119.914 -0.024 0.000 3.432 95 V HA 0.315 4.482 4.120 0.079 0.000 0.298 95 V C -0.239 175.991 176.094 0.227 0.000 1.464 95 V CA -0.387 61.963 62.300 0.084 0.000 1.046 95 V CB -0.112 31.776 31.823 0.108 0.000 0.887 95 V HN 0.502 nan 8.190 nan 0.000 0.441 96 L N 1.551 122.847 121.223 0.121 0.000 2.365 96 L HA 0.881 5.268 4.340 0.079 0.000 0.273 96 L C 0.936 177.867 176.870 0.102 0.000 1.000 96 L CA -0.335 54.597 54.840 0.152 0.000 0.819 96 L CB 1.610 43.695 42.059 0.044 0.000 1.284 96 L HN 0.229 nan 8.230 nan 0.000 0.418 97 G N 0.632 109.535 108.800 0.173 0.000 2.553 97 G HA2 0.354 4.361 3.960 0.079 0.000 0.278 97 G HA3 0.354 4.361 3.960 0.079 0.000 0.278 97 G C 0.976 175.903 174.900 0.046 0.000 1.349 97 G CA 0.222 45.377 45.100 0.092 0.000 1.037 97 G HN 0.806 nan 8.290 nan 0.000 0.508 98 A N -0.259 122.579 122.820 0.030 0.000 1.972 98 A HA -0.077 4.290 4.320 0.079 0.000 0.219 98 A C 1.897 179.490 177.584 0.016 0.000 1.169 98 A CA 2.245 54.294 52.037 0.020 0.000 0.635 98 A CB -0.468 18.542 19.000 0.015 0.000 0.810 98 A HN 0.652 nan 8.150 nan 0.000 0.446 99 D N -1.675 118.737 120.400 0.019 0.000 2.363 99 D HA 0.228 4.915 4.640 0.079 0.000 0.226 99 D C 1.139 177.426 176.300 -0.021 0.000 1.020 99 D CA 0.878 54.880 54.000 0.003 0.000 0.892 99 D CB -0.837 39.969 40.800 0.010 0.000 0.900 99 D HN 0.842 nan 8.370 nan 0.000 0.531 100 G N -0.152 108.633 108.800 -0.024 0.000 2.147 100 G HA2 -0.229 3.779 3.960 0.079 0.000 0.244 100 G HA3 -0.229 3.779 3.960 0.079 0.000 0.244 100 G C 0.190 175.045 174.900 -0.075 0.000 1.005 100 G CA 0.514 45.567 45.100 -0.078 0.000 0.713 100 G HN 0.964 nan 8.290 nan 0.000 0.515 101 S N -1.241 114.449 115.700 -0.017 0.000 2.599 101 S HA 0.961 5.478 4.470 0.079 0.000 0.294 101 S C -0.099 174.522 174.600 0.035 0.000 1.094 101 S CA 0.192 58.377 58.200 -0.026 0.000 0.931 101 S CB 2.875 66.050 63.200 -0.042 0.000 1.093 101 S HN 1.892 nan 8.310 nan 0.000 0.488 102 G N 0.771 109.533 108.800 -0.063 0.000 2.718 102 G HA2 0.521 4.528 3.960 0.079 0.000 0.295 102 G HA3 0.521 4.528 3.960 0.079 0.000 0.295 102 G C -1.568 173.049 174.900 -0.471 0.000 1.421 102 G CA -0.758 44.259 45.100 -0.138 0.000 0.902 102 G HN 0.592 nan 8.290 nan 0.000 0.501 103 Q N 0.215 119.331 119.800 -1.140 0.000 2.373 103 Q HA 0.148 4.536 4.340 0.079 0.000 0.255 103 Q C 0.667 176.469 176.000 -0.330 0.000 0.980 103 Q CA -0.320 54.997 55.803 -0.810 0.000 0.882 103 Q CB 0.895 28.905 28.738 -1.213 0.000 1.249 103 Q HN 0.633 nan 8.270 nan 0.000 0.438 104 Y N 0.844 120.981 120.300 -0.271 0.000 2.193 104 Y HA -0.292 4.305 4.550 0.080 0.000 0.285 104 Y C 2.482 178.352 175.900 -0.050 0.000 1.166 104 Y CA 1.887 59.918 58.100 -0.115 0.000 1.181 104 Y CB -0.412 37.997 38.460 -0.084 0.000 0.976 104 Y HN 0.693 nan 8.280 nan 0.000 0.520 105 S N -1.453 114.295 115.700 0.080 0.000 2.383 105 S HA -0.187 4.330 4.470 0.079 0.000 0.227 105 S C 1.761 176.509 174.600 0.247 0.000 1.026 105 S CA 1.062 59.342 58.200 0.133 0.000 0.981 105 S CB -0.887 62.385 63.200 0.121 0.000 0.818 105 S HN 0.463 nan 8.310 nan 0.000 0.472 106 W N 1.443 122.766 121.300 0.038 0.000 2.358 106 W HA 0.154 4.859 4.660 0.076 0.000 0.303 106 W C 2.004 178.524 176.519 0.001 0.000 1.208 106 W CA -0.645 56.705 57.345 0.009 0.000 1.274 106 W CB -1.375 28.080 29.460 -0.009 0.000 1.138 106 W HN 0.304 nan 8.180 nan 0.000 0.515 107 I N 0.090 120.783 120.570 0.206 0.000 2.179 107 I HA -0.263 3.955 4.170 0.079 0.000 0.242 107 I C 2.361 178.540 176.117 0.103 0.000 1.088 107 I CA 1.338 62.697 61.300 0.100 0.000 1.357 107 I CB -1.167 36.824 38.000 -0.015 0.000 1.051 107 I HN -0.173 nan 8.210 nan 0.000 0.409 108 I N 0.400 121.037 120.570 0.111 0.000 2.163 108 I HA -0.340 3.878 4.170 0.079 0.000 0.243 108 I C 2.204 178.392 176.117 0.119 0.000 1.085 108 I CA 1.339 62.704 61.300 0.109 0.000 1.347 108 I CB -0.562 37.503 38.000 0.109 0.000 1.044 108 I HN 0.272 nan 8.210 nan 0.000 0.408 109 N N 1.075 119.858 118.700 0.138 0.000 2.094 109 N HA -0.157 4.631 4.740 0.079 0.000 0.191 109 N C 1.886 177.487 175.510 0.153 0.000 1.023 109 N CA 1.693 54.826 53.050 0.138 0.000 0.857 109 N CB -0.834 37.736 38.487 0.138 0.000 1.013 109 N HN 0.465 nan 8.380 nan 0.000 0.426 110 G N 0.868 109.747 108.800 0.132 0.000 2.418 110 G HA2 -0.152 3.855 3.960 0.079 0.000 0.217 110 G HA3 -0.152 3.855 3.960 0.079 0.000 0.217 110 G C 1.644 176.665 174.900 0.202 0.000 1.158 110 G CA 0.489 45.667 45.100 0.129 0.000 0.771 110 G HN 0.294 nan 8.290 nan 0.000 0.545 111 I N 0.478 121.140 120.570 0.153 0.000 2.179 111 I HA -0.123 4.094 4.170 0.079 0.000 0.242 111 I C 2.742 178.943 176.117 0.139 0.000 1.088 111 I CA 0.970 62.353 61.300 0.138 0.000 1.357 111 I CB -0.210 37.851 38.000 0.101 0.000 1.051 111 I HN 0.066 nan 8.210 nan 0.000 0.409 112 E N 0.231 120.512 120.200 0.134 0.000 2.058 112 E HA -0.287 4.110 4.350 0.079 0.000 0.194 112 E C 1.758 178.431 176.600 0.121 0.000 0.997 112 E CA 1.586 58.049 56.400 0.105 0.000 0.801 112 E CB -0.550 29.211 29.700 0.101 0.000 0.746 112 E HN 0.636 nan 8.360 nan 0.000 0.450 113 W N 1.553 122.855 121.300 0.003 0.000 2.335 113 W HA -0.238 4.470 4.660 0.081 0.000 0.311 113 W C 2.453 178.957 176.519 -0.025 0.000 1.213 113 W CA 2.656 59.995 57.345 -0.010 0.000 1.274 113 W CB -0.370 29.086 29.460 -0.007 0.000 1.148 113 W HN 0.085 nan 8.180 nan 0.000 0.498 114 A N 0.577 123.610 122.820 0.355 0.000 1.892 114 A HA -0.251 4.116 4.320 0.079 0.000 0.218 114 A C 1.985 179.516 177.584 -0.089 0.000 1.188 114 A CA 2.372 54.524 52.037 0.192 0.000 0.631 114 A CB -1.123 18.020 19.000 0.238 0.000 0.822 114 A HN 0.444 nan 8.150 nan 0.000 0.447 115 I N -0.440 120.100 120.570 -0.050 0.000 2.142 115 I HA -0.264 3.953 4.170 0.079 0.000 0.240 115 I C 2.976 178.997 176.117 -0.161 0.000 1.078 115 I CA 1.160 62.414 61.300 -0.078 0.000 1.343 115 I CB -0.463 37.519 38.000 -0.030 0.000 1.046 115 I HN 0.348 nan 8.210 nan 0.000 0.405 116 A N 0.527 123.227 122.820 -0.200 0.000 2.024 116 A HA -0.169 4.198 4.320 0.079 0.000 0.220 116 A C 1.805 179.168 177.584 -0.368 0.000 1.164 116 A CA 1.625 53.516 52.037 -0.243 0.000 0.643 116 A CB -0.609 18.258 19.000 -0.222 0.000 0.806 116 A HN 0.502 nan 8.150 nan 0.000 0.451 117 N N 0.350 118.700 118.700 -0.584 0.000 2.268 117 N HA -0.003 4.784 4.740 0.079 0.000 0.204 117 N C -0.634 174.592 175.510 -0.473 0.000 1.124 117 N CA 0.159 52.789 53.050 -0.699 0.000 0.838 117 N CB 0.053 37.693 38.487 -1.412 0.000 0.994 117 N HN 0.420 nan 8.380 nan 0.000 0.489 118 N N 0.829 119.342 118.700 -0.311 0.000 2.754 118 N HA -0.144 4.643 4.740 0.079 0.000 0.248 118 N C -0.339 175.068 175.510 -0.171 0.000 1.093 118 N CA 0.696 53.630 53.050 -0.194 0.000 0.699 118 N CB -1.129 37.267 38.487 -0.152 0.000 1.016 118 N HN 0.320 nan 8.380 nan 0.000 0.552 119 M N 0.401 119.895 119.600 -0.177 0.000 2.248 119 M HA 0.058 4.586 4.480 0.079 0.000 0.337 119 M C 1.522 177.809 176.300 -0.021 0.000 1.121 119 M CA 0.525 55.770 55.300 -0.091 0.000 1.155 119 M CB 0.364 32.955 32.600 -0.015 0.000 1.514 119 M HN -0.007 nan 8.290 nan 0.000 0.452 120 D N 1.009 121.422 120.400 0.021 0.000 2.262 120 D HA 0.114 4.801 4.640 0.079 0.000 0.212 120 D C 0.102 176.437 176.300 0.059 0.000 0.964 120 D CA 1.047 55.072 54.000 0.041 0.000 0.875 120 D CB 0.653 41.486 40.800 0.055 0.000 0.996 120 D HN 0.304 nan 8.370 nan 0.000 0.497 121 V N 1.362 121.321 119.914 0.075 0.000 2.789 121 V HA 0.426 4.593 4.120 0.079 0.000 0.311 121 V C -0.326 175.827 176.094 0.097 0.000 1.073 121 V CA -0.744 61.607 62.300 0.084 0.000 0.921 121 V CB 2.987 34.862 31.823 0.088 0.000 1.009 121 V HN -0.098 nan 8.190 nan 0.000 0.426 122 I N 3.175 123.800 120.570 0.092 0.000 2.465 122 I HA 0.447 4.664 4.170 0.079 0.000 0.291 122 I C -0.626 175.547 176.117 0.093 0.000 1.014 122 I CA -0.428 60.933 61.300 0.102 0.000 1.093 122 I CB 2.077 40.135 38.000 0.097 0.000 1.267 122 I HN 0.726 nan 8.210 nan 0.000 0.431 123 N N 6.938 125.695 118.700 0.095 0.000 2.372 123 N HA 0.557 5.344 4.740 0.079 0.000 0.285 123 N C -1.272 174.290 175.510 0.086 0.000 1.008 123 N CA -0.475 52.627 53.050 0.086 0.000 0.880 123 N CB 1.273 39.808 38.487 0.080 0.000 1.239 123 N HN 0.487 nan 8.380 nan 0.000 0.484 124 M N 2.501 122.149 119.600 0.080 0.000 1.987 124 M HA 0.208 4.735 4.480 0.079 0.000 0.298 124 M C -0.536 175.809 176.300 0.075 0.000 0.892 124 M CA -0.393 54.950 55.300 0.072 0.000 0.885 124 M CB 1.383 34.019 32.600 0.059 0.000 1.469 124 M HN 0.434 nan 8.290 nan 0.000 0.389 125 S N 4.037 119.803 115.700 0.111 0.000 3.697 125 S HA 0.405 4.923 4.470 0.079 0.000 0.207 125 S C -0.476 174.193 174.600 0.115 0.000 1.459 125 S CA -0.408 57.885 58.200 0.155 0.000 1.122 125 S CB -0.857 62.488 63.200 0.242 0.000 1.311 125 S HN 0.537 nan 8.310 nan 0.000 0.487 126 L N -2.460 118.782 121.223 0.031 0.000 2.720 126 L HA 1.084 5.471 4.340 0.079 0.000 0.261 126 L C -0.366 176.476 176.870 -0.046 0.000 1.046 126 L CA -0.887 53.929 54.840 -0.041 0.000 0.886 126 L CB 0.844 42.864 42.059 -0.064 0.000 1.493 126 L HN 0.089 nan 8.230 nan 0.000 0.407 127 G N -1.909 106.847 108.800 -0.074 0.000 2.489 127 G HA2 0.696 4.703 3.960 0.079 0.000 0.291 127 G HA3 0.696 4.703 3.960 0.079 0.000 0.291 127 G C -1.539 173.327 174.900 -0.056 0.000 1.487 127 G CA -0.089 44.975 45.100 -0.061 0.000 0.795 127 G HN 1.098 nan 8.290 nan 0.000 0.513 128 G N -0.667 108.134 108.800 0.003 0.000 2.619 128 G HA2 0.762 4.770 3.960 0.079 0.000 0.296 128 G HA3 0.762 4.770 3.960 0.079 0.000 0.296 128 G C -1.801 173.219 174.900 0.200 0.000 1.334 128 G CA -1.166 43.986 45.100 0.087 0.000 0.934 128 G HN 0.428 nan 8.290 nan 0.000 0.476 129 P HA 0.065 nan 4.420 nan 0.000 0.236 129 P C 0.511 177.967 177.300 0.260 0.000 1.177 129 P CA 0.418 63.632 63.100 0.190 0.000 0.773 129 P CB 0.484 32.241 31.700 0.095 0.000 0.878 130 S N -1.531 114.259 115.700 0.150 0.000 2.570 130 S HA 0.733 5.250 4.470 0.079 0.000 0.286 130 S C 0.229 174.474 174.600 -0.591 0.000 1.099 130 S CA -0.626 57.450 58.200 -0.207 0.000 0.913 130 S CB 1.952 65.065 63.200 -0.145 0.000 1.085 130 S HN 0.094 nan 8.310 nan 0.000 0.480 131 G N 0.318 108.387 108.800 -1.219 0.000 2.537 131 G HA2 0.658 4.665 3.960 0.079 0.000 0.297 131 G HA3 0.658 4.665 3.960 0.079 0.000 0.297 131 G C -0.476 174.293 174.900 -0.218 0.000 1.310 131 G CA -0.341 44.237 45.100 -0.869 0.000 1.027 131 G HN 1.642 nan 8.290 nan 0.000 0.505 132 S N -2.293 113.420 115.700 0.023 0.000 2.535 132 S HA 0.538 5.055 4.470 0.079 0.000 0.272 132 S C 0.843 175.475 174.600 0.053 0.000 1.149 132 S CA 0.540 58.747 58.200 0.012 0.000 0.888 132 S CB 1.316 64.537 63.200 0.034 0.000 1.110 132 S HN 1.547 nan 8.310 nan 0.000 0.463 133 A N 3.280 126.100 122.820 0.000 0.000 1.908 133 A HA 0.213 4.580 4.320 0.079 0.000 0.218 133 A C 2.324 179.895 177.584 -0.022 0.000 1.181 133 A CA 2.185 54.211 52.037 -0.019 0.000 0.627 133 A CB -1.514 17.472 19.000 -0.022 0.000 0.818 133 A HN 1.672 nan 8.150 nan 0.000 0.445 134 A N -0.708 122.116 122.820 0.007 0.000 1.902 134 A HA -0.002 4.366 4.320 0.079 0.000 0.217 134 A C 2.137 179.748 177.584 0.044 0.000 1.181 134 A CA 1.712 53.763 52.037 0.023 0.000 0.623 134 A CB -0.561 18.462 19.000 0.039 0.000 0.818 134 A HN 0.661 nan 8.150 nan 0.000 0.443 135 L N -0.062 121.221 121.223 0.100 0.000 2.027 135 L HA -0.087 4.300 4.340 0.079 0.000 0.206 135 L C 2.295 179.184 176.870 0.032 0.000 1.074 135 L CA 2.618 57.550 54.840 0.153 0.000 0.745 135 L CB -0.597 41.646 42.059 0.306 0.000 0.898 135 L HN 0.444 nan 8.230 nan 0.000 0.433 136 K N -0.631 119.674 120.400 -0.159 0.000 2.032 136 K HA -0.209 4.158 4.320 0.079 0.000 0.209 136 K C 1.988 178.404 176.600 -0.308 0.000 1.048 136 K CA 1.550 57.447 56.287 -0.650 0.000 0.927 136 K CB -0.308 31.742 32.500 -0.750 0.000 0.712 136 K HN 0.459 nan 8.250 nan 0.000 0.441 137 A N 0.811 123.539 122.820 -0.154 0.000 1.933 137 A HA -0.119 4.248 4.320 0.079 0.000 0.218 137 A C 2.288 179.843 177.584 -0.047 0.000 1.175 137 A CA 1.920 53.907 52.037 -0.085 0.000 0.628 137 A CB -0.750 18.222 19.000 -0.047 0.000 0.814 137 A HN 0.507 nan 8.150 nan 0.000 0.444 138 A N -0.118 122.691 122.820 -0.019 0.000 1.898 138 A HA 0.041 4.408 4.320 0.079 0.000 0.216 138 A C 2.328 179.922 177.584 0.017 0.000 1.181 138 A CA 2.046 54.092 52.037 0.016 0.000 0.620 138 A CB -1.146 17.883 19.000 0.048 0.000 0.819 138 A HN 1.115 nan 8.150 nan 0.000 0.442 139 V N -1.899 118.022 119.914 0.010 0.000 2.453 139 V HA -0.158 4.010 4.120 0.079 0.000 0.247 139 V C 1.772 177.870 176.094 0.006 0.000 1.048 139 V CA 2.304 64.625 62.300 0.034 0.000 1.049 139 V CB -0.983 30.895 31.823 0.093 0.000 0.672 139 V HN 0.337 nan 8.190 nan 0.000 0.457 140 D N 0.866 121.242 120.400 -0.040 0.000 2.144 140 D HA -0.158 4.529 4.640 0.079 0.000 0.199 140 D C 2.112 178.402 176.300 -0.017 0.000 0.984 140 D CA 2.069 56.046 54.000 -0.038 0.000 0.834 140 D CB -0.205 40.551 40.800 -0.074 0.000 0.955 140 D HN 0.666 nan 8.370 nan 0.000 0.465 141 K N 0.675 121.066 120.400 -0.015 0.000 2.057 141 K HA -0.047 4.321 4.320 0.079 0.000 0.206 141 K C 1.983 178.584 176.600 0.002 0.000 1.050 141 K CA 1.320 57.603 56.287 -0.007 0.000 0.935 141 K CB -0.087 32.410 32.500 -0.005 0.000 0.715 141 K HN 0.002 nan 8.250 nan 0.000 0.439 142 A N 0.684 123.511 122.820 0.012 0.000 1.908 142 A HA -0.118 4.249 4.320 0.079 0.000 0.218 142 A C 2.244 179.839 177.584 0.018 0.000 1.181 142 A CA 1.872 53.921 52.037 0.020 0.000 0.627 142 A CB -0.708 18.314 19.000 0.037 0.000 0.818 142 A HN 0.187 nan 8.150 nan 0.000 0.445 143 V N -0.486 119.439 119.914 0.019 0.000 2.548 143 V HA -0.123 4.044 4.120 0.079 0.000 0.249 143 V C 2.904 179.004 176.094 0.010 0.000 1.055 143 V CA 1.561 63.873 62.300 0.019 0.000 1.065 143 V CB -0.925 30.912 31.823 0.023 0.000 0.681 143 V HN 0.605 nan 8.190 nan 0.000 0.462 144 A N -0.519 122.303 122.820 0.003 0.000 2.014 144 A HA -0.106 4.261 4.320 0.079 0.000 0.218 144 A C 2.304 179.887 177.584 -0.002 0.000 1.163 144 A CA 1.745 53.782 52.037 -0.001 0.000 0.652 144 A CB -0.325 18.672 19.000 -0.006 0.000 0.808 144 A HN 0.496 nan 8.150 nan 0.000 0.449 145 S N -1.577 114.123 115.700 -0.001 0.000 2.593 145 S HA 0.367 4.884 4.470 0.079 0.000 0.217 145 S C 1.286 175.886 174.600 -0.000 0.000 0.966 145 S CA 0.711 58.908 58.200 -0.005 0.000 0.914 145 S CB 0.206 63.399 63.200 -0.011 0.000 0.776 145 S HN 1.563 nan 8.310 nan 0.000 0.523 146 G N 1.012 109.817 108.800 0.008 0.000 2.134 146 G HA2 -0.215 3.792 3.960 0.079 0.000 0.209 146 G HA3 -0.215 3.792 3.960 0.079 0.000 0.209 146 G C -0.008 174.907 174.900 0.026 0.000 0.993 146 G CA -0.122 44.989 45.100 0.017 0.000 0.669 146 G HN 0.384 nan 8.290 nan 0.000 0.519 147 V N 0.642 120.571 119.914 0.025 0.000 2.567 147 V HA 0.582 4.749 4.120 0.079 0.000 0.289 147 V C 0.947 177.069 176.094 0.047 0.000 1.049 147 V CA -0.817 61.504 62.300 0.035 0.000 0.969 147 V CB 1.930 33.772 31.823 0.032 0.000 0.995 147 V HN 0.232 nan 8.190 nan 0.000 0.471 148 V N 5.038 124.987 119.914 0.058 0.000 2.385 148 V HA 0.283 4.450 4.120 0.079 0.000 0.269 148 V C -0.023 176.111 176.094 0.067 0.000 1.043 148 V CA -0.279 62.059 62.300 0.064 0.000 0.906 148 V CB 1.319 33.187 31.823 0.075 0.000 0.995 148 V HN 0.619 nan 8.190 nan 0.000 0.467 149 V N 6.361 126.314 119.914 0.065 0.000 2.384 149 V HA 0.519 4.686 4.120 0.079 0.000 0.287 149 V C -0.136 176.000 176.094 0.069 0.000 1.020 149 V CA -0.475 61.868 62.300 0.071 0.000 0.850 149 V CB 1.713 33.580 31.823 0.073 0.000 0.987 149 V HN 0.603 nan 8.190 nan 0.000 0.436 150 V N 3.517 123.473 119.914 0.071 0.000 2.680 150 V HA 0.981 5.149 4.120 0.079 0.000 0.309 150 V C 0.136 176.269 176.094 0.064 0.000 1.052 150 V CA -0.401 61.939 62.300 0.066 0.000 0.908 150 V CB 1.768 33.633 31.823 0.071 0.000 1.001 150 V HN 1.050 nan 8.190 nan 0.000 0.431 151 A N 2.564 125.416 122.820 0.053 0.000 2.587 151 A HA 0.951 5.318 4.320 0.079 0.000 0.293 151 A C -0.307 177.299 177.584 0.037 0.000 1.087 151 A CA -0.299 51.766 52.037 0.046 0.000 0.692 151 A CB 1.566 20.586 19.000 0.035 0.000 1.291 151 A HN 1.568 nan 8.150 nan 0.000 0.407 152 A N 0.237 123.081 122.820 0.041 0.000 2.477 152 A HA 0.533 4.900 4.320 0.079 0.000 0.246 152 A C 1.321 178.906 177.584 0.002 0.000 1.078 152 A CA 0.405 52.467 52.037 0.042 0.000 0.770 152 A CB -0.021 19.016 19.000 0.062 0.000 1.011 152 A HN 2.186 nan 8.150 nan 0.000 0.494 153 A N 2.223 125.041 122.820 -0.004 0.000 2.015 153 A HA 0.445 4.812 4.320 0.079 0.000 0.219 153 A C 1.476 179.026 177.584 -0.057 0.000 1.163 153 A CA 1.653 53.659 52.037 -0.052 0.000 0.646 153 A CB -0.832 18.133 19.000 -0.058 0.000 0.806 153 A HN 2.828 nan 8.150 nan 0.000 0.448 154 G N -1.759 107.037 108.800 -0.006 0.000 2.515 154 G HA2 0.033 4.040 3.960 0.079 0.000 0.686 154 G HA3 0.033 4.040 3.960 0.079 0.000 0.686 154 G C -0.785 174.154 174.900 0.065 0.000 1.274 154 G CA -0.231 44.870 45.100 0.001 0.000 0.874 154 G HN 0.211 nan 8.290 nan 0.000 0.631 155 N N 0.433 119.174 118.700 0.068 0.000 2.458 155 N HA 0.214 5.001 4.740 0.079 0.000 0.274 155 N C 0.699 176.276 175.510 0.112 0.000 1.242 155 N CA -0.215 52.924 53.050 0.148 0.000 0.904 155 N CB 1.037 39.521 38.487 -0.005 0.000 1.206 155 N HN 0.521 nan 8.380 nan 0.000 0.510 156 E N 0.031 120.273 120.200 0.070 0.000 2.474 156 E HA 0.173 4.571 4.350 0.079 0.000 0.195 156 E C 1.376 178.008 176.600 0.055 0.000 1.039 156 E CA -0.223 56.205 56.400 0.046 0.000 0.881 156 E CB 0.086 29.792 29.700 0.011 0.000 0.970 156 E HN 0.423 nan 8.360 nan 0.000 0.486 157 G N 1.732 110.576 108.800 0.074 0.000 2.574 157 G HA2 -0.326 3.682 3.960 0.079 0.000 0.282 157 G HA3 -0.326 3.682 3.960 0.079 0.000 0.282 157 G C 0.317 175.244 174.900 0.044 0.000 1.257 157 G CA 0.523 45.660 45.100 0.060 0.000 0.956 157 G HN 0.372 nan 8.290 nan 0.000 0.560 158 T N -3.190 111.410 114.554 0.077 0.000 2.929 158 T HA 0.673 5.070 4.350 0.079 0.000 0.284 158 T C 0.159 174.913 174.700 0.091 0.000 1.014 158 T CA 0.634 62.801 62.100 0.112 0.000 1.051 158 T CB 1.965 70.955 68.868 0.204 0.000 1.028 158 T HN 2.052 nan 8.240 nan 0.000 0.485 159 S N 1.653 117.411 115.700 0.097 0.000 2.386 159 S HA 0.566 5.083 4.470 0.079 0.000 0.152 159 S C 0.926 175.574 174.600 0.080 0.000 1.511 159 S CA 0.338 58.582 58.200 0.073 0.000 1.246 159 S CB -0.808 62.422 63.200 0.051 0.000 1.338 159 S HN 1.912 nan 8.310 nan 0.000 0.409 160 G N 3.450 112.296 108.800 0.077 0.000 2.596 160 G HA2 -0.369 3.638 3.960 0.079 0.000 0.304 160 G HA3 -0.369 3.638 3.960 0.079 0.000 0.304 160 G C 1.064 175.991 174.900 0.044 0.000 1.189 160 G CA 0.744 45.875 45.100 0.051 0.000 0.986 160 G HN 1.631 nan 8.290 nan 0.000 0.548 161 S N 0.086 115.797 115.700 0.020 0.000 2.528 161 S HA 0.423 4.941 4.470 0.079 0.000 0.219 161 S C 1.275 175.932 174.600 0.095 0.000 0.985 161 S CA 1.132 59.323 58.200 -0.016 0.000 0.914 161 S CB 0.034 63.218 63.200 -0.028 0.000 0.776 161 S HN 1.965 nan 8.310 nan 0.000 0.526 162 S N 1.883 117.658 115.700 0.125 0.000 2.586 162 S HA 0.508 5.025 4.470 0.079 0.000 0.274 162 S C 0.013 174.704 174.600 0.151 0.000 1.281 162 S CA -0.523 57.753 58.200 0.125 0.000 1.035 162 S CB 1.335 64.573 63.200 0.065 0.000 0.962 162 S HN 0.269 nan 8.310 nan 0.000 0.512 163 S N 1.457 117.189 115.700 0.053 0.000 2.528 163 S HA 0.342 4.859 4.470 0.079 0.000 0.277 163 S C 0.892 175.431 174.600 -0.102 0.000 1.297 163 S CA -0.010 58.124 58.200 -0.111 0.000 1.052 163 S CB 0.237 63.344 63.200 -0.154 0.000 0.917 163 S HN 1.096 nan 8.310 nan 0.000 0.492 164 T N 1.616 116.080 114.554 -0.150 0.000 3.174 164 T HA 0.287 4.685 4.350 0.079 0.000 0.269 164 T C 0.111 174.727 174.700 -0.140 0.000 1.017 164 T CA -0.388 61.650 62.100 -0.104 0.000 0.899 164 T CB -0.311 68.522 68.868 -0.057 0.000 1.077 164 T HN 0.368 nan 8.240 nan 0.000 0.552 165 V N 2.126 121.917 119.914 -0.206 0.000 2.637 165 V HA 0.576 4.743 4.120 0.079 0.000 0.296 165 V C 1.367 177.273 176.094 -0.312 0.000 1.046 165 V CA -0.149 62.005 62.300 -0.242 0.000 1.066 165 V CB 0.726 32.385 31.823 -0.274 0.000 0.968 165 V HN 0.641 nan 8.190 nan 0.000 0.483 166 G N 3.115 111.751 108.800 -0.274 0.000 2.537 166 G HA2 0.495 4.502 3.960 0.079 0.000 0.297 166 G HA3 0.495 4.502 3.960 0.079 0.000 0.297 166 G C -1.323 173.270 174.900 -0.511 0.000 1.310 166 G CA -0.487 44.442 45.100 -0.285 0.000 1.027 166 G HN 0.529 nan 8.290 nan 0.000 0.505 167 Y N -0.175 120.030 120.300 -0.159 0.000 2.342 167 Y HA 0.357 4.953 4.550 0.078 0.000 0.334 167 Y C -1.230 174.580 175.900 -0.150 0.000 1.067 167 Y CA -2.001 55.962 58.100 -0.229 0.000 1.128 167 Y CB 2.532 40.884 38.460 -0.180 0.000 1.200 167 Y HN 0.310 nan 8.280 nan 0.000 0.464 168 P HA 0.050 nan 4.420 nan 0.000 0.257 168 P C 1.250 178.473 177.300 -0.128 0.000 1.281 168 P CA 0.576 63.673 63.100 -0.005 0.000 0.826 168 P CB 0.242 32.069 31.700 0.212 0.000 1.237 169 G N 1.478 110.179 108.800 -0.164 0.000 2.469 169 G HA2 -0.286 3.721 3.960 0.079 0.000 0.220 169 G HA3 -0.286 3.721 3.960 0.079 0.000 0.220 169 G C 1.674 176.435 174.900 -0.231 0.000 1.136 169 G CA 0.548 45.555 45.100 -0.156 0.000 0.759 169 G HN 0.273 nan 8.290 nan 0.000 0.562 170 K N -0.765 119.355 120.400 -0.465 0.000 2.209 170 K HA -0.058 4.309 4.320 0.079 0.000 0.204 170 K C 0.061 176.508 176.600 -0.256 0.000 1.048 170 K CA 0.186 56.170 56.287 -0.505 0.000 0.940 170 K CB -0.157 31.748 32.500 -0.991 0.000 0.729 170 K HN 0.341 nan 8.250 nan 0.000 0.451 171 Y N 1.046 121.320 120.300 -0.043 0.000 2.526 171 Y HA 0.039 4.637 4.550 0.080 0.000 0.330 171 Y C -1.563 174.339 175.900 0.002 0.000 1.156 171 Y CA -2.587 55.526 58.100 0.022 0.000 1.419 171 Y CB 0.139 38.639 38.460 0.067 0.000 1.250 171 Y HN 0.071 nan 8.280 nan 0.000 0.540 172 P HA -0.187 nan 4.420 nan 0.000 0.219 172 P C 1.348 178.696 177.300 0.080 0.000 1.146 172 P CA 2.043 65.199 63.100 0.093 0.000 0.808 172 P CB 0.130 31.874 31.700 0.074 0.000 0.779 173 S N -2.094 113.665 115.700 0.099 0.000 2.481 173 S HA 0.014 4.531 4.470 0.079 0.000 0.231 173 S C 0.826 175.472 174.600 0.076 0.000 0.996 173 S CA 0.189 58.430 58.200 0.068 0.000 0.942 173 S CB -0.953 62.276 63.200 0.047 0.000 0.768 173 S HN -0.104 nan 8.310 nan 0.000 0.520 174 V N 2.072 122.046 119.914 0.100 0.000 2.532 174 V HA 0.425 4.592 4.120 0.079 0.000 0.295 174 V C -0.025 176.100 176.094 0.051 0.000 1.041 174 V CA -0.972 61.378 62.300 0.083 0.000 0.926 174 V CB 1.465 33.353 31.823 0.109 0.000 0.992 174 V HN 0.371 nan 8.190 nan 0.000 0.457 175 I N 4.004 124.602 120.570 0.047 0.000 2.322 175 I HA 0.420 4.637 4.170 0.079 0.000 0.292 175 I C 0.669 176.802 176.117 0.025 0.000 1.060 175 I CA 0.212 61.533 61.300 0.035 0.000 1.309 175 I CB 0.905 38.931 38.000 0.044 0.000 1.415 175 I HN 0.695 nan 8.210 nan 0.000 0.492 176 A N 7.190 130.012 122.820 0.003 0.000 2.260 176 A HA 0.664 5.031 4.320 0.079 0.000 0.308 176 A C -0.349 177.231 177.584 -0.008 0.000 1.254 176 A CA -0.433 51.593 52.037 -0.018 0.000 0.874 176 A CB 0.573 19.535 19.000 -0.063 0.000 1.153 176 A HN 0.475 nan 8.150 nan 0.000 0.527 177 V N 2.902 122.821 119.914 0.009 0.000 2.417 177 V HA 0.644 4.811 4.120 0.079 0.000 0.291 177 V C 0.964 177.073 176.094 0.025 0.000 1.024 177 V CA -0.162 62.155 62.300 0.028 0.000 0.861 177 V CB 1.305 33.163 31.823 0.058 0.000 0.985 177 V HN 1.076 nan 8.190 nan 0.000 0.436 178 G N 2.717 111.525 108.800 0.012 0.000 2.502 178 G HA2 0.702 4.709 3.960 0.079 0.000 0.305 178 G HA3 0.702 4.709 3.960 0.079 0.000 0.305 178 G C -0.504 174.409 174.900 0.022 0.000 1.190 178 G CA -0.274 44.823 45.100 -0.004 0.000 0.933 178 G HN 1.106 nan 8.290 nan 0.000 0.503 179 A N -0.516 122.300 122.820 -0.007 0.000 2.331 179 A HA 0.746 5.113 4.320 0.079 0.000 0.320 179 A C -0.061 177.481 177.584 -0.071 0.000 1.138 179 A CA -0.435 51.603 52.037 0.002 0.000 0.790 179 A CB 1.357 20.406 19.000 0.082 0.000 1.206 179 A HN 1.840 nan 8.150 nan 0.000 0.470 180 V N -0.010 119.906 119.914 0.003 0.000 3.113 180 V HA 0.866 5.033 4.120 0.079 0.000 0.316 180 V C -0.528 175.610 176.094 0.072 0.000 1.125 180 V CA -0.795 61.526 62.300 0.035 0.000 1.026 180 V CB 1.826 33.712 31.823 0.105 0.000 1.080 180 V HN 0.924 nan 8.190 nan 0.000 0.444 181 D N 0.428 120.870 120.400 0.071 0.000 2.549 181 D HA 0.336 5.023 4.640 0.079 0.000 0.270 181 D C 1.290 177.640 176.300 0.083 0.000 1.181 181 D CA 0.064 54.118 54.000 0.090 0.000 1.070 181 D CB 0.847 41.662 40.800 0.025 0.000 1.154 181 D HN 0.754 nan 8.370 nan 0.000 0.602 182 S N -1.289 114.357 115.700 -0.090 0.000 2.469 182 S HA -0.162 4.356 4.470 0.079 0.000 0.238 182 S C 1.445 175.994 174.600 -0.084 0.000 0.998 182 S CA 0.962 59.014 58.200 -0.248 0.000 0.957 182 S CB -0.829 61.946 63.200 -0.709 0.000 0.764 182 S HN 0.576 nan 8.310 nan 0.000 0.514 183 S N 0.828 116.500 115.700 -0.046 0.000 2.568 183 S HA 0.274 4.791 4.470 0.079 0.000 0.232 183 S C 0.309 174.913 174.600 0.007 0.000 0.975 183 S CA -0.276 57.910 58.200 -0.024 0.000 0.949 183 S CB -0.485 62.696 63.200 -0.032 0.000 0.829 183 S HN 0.353 nan 8.310 nan 0.000 0.479 184 N N 1.356 120.078 118.700 0.035 0.000 2.782 184 N HA -0.116 4.671 4.740 0.079 0.000 0.251 184 N C -1.000 174.573 175.510 0.104 0.000 1.101 184 N CA 1.001 54.087 53.050 0.059 0.000 0.764 184 N CB -1.296 37.202 38.487 0.018 0.000 1.122 184 N HN 0.621 nan 8.380 nan 0.000 0.561 185 Q N 0.380 120.238 119.800 0.096 0.000 2.230 185 Q HA 0.252 4.639 4.340 0.079 0.000 0.253 185 Q C 0.722 176.788 176.000 0.111 0.000 0.919 185 Q CA -0.492 55.394 55.803 0.138 0.000 0.908 185 Q CB 1.858 30.631 28.738 0.059 0.000 1.245 185 Q HN 0.246 nan 8.270 nan 0.000 0.437 186 R N 0.865 121.426 120.500 0.101 0.000 2.489 186 R HA 0.275 4.662 4.340 0.079 0.000 0.287 186 R C -0.515 175.667 176.300 -0.196 0.000 1.053 186 R CA 0.015 56.021 56.100 -0.157 0.000 1.036 186 R CB 0.450 30.476 30.300 -0.455 0.000 0.966 186 R HN 0.694 nan 8.270 nan 0.000 0.432 187 A N 2.970 125.594 122.820 -0.327 0.000 2.425 187 A HA 0.081 4.448 4.320 0.079 0.000 0.249 187 A C 1.351 178.611 177.584 -0.541 0.000 1.084 187 A CA 0.248 51.962 52.037 -0.539 0.000 0.781 187 A CB 0.557 18.921 19.000 -1.061 0.000 1.019 187 A HN 1.004 nan 8.150 nan 0.000 0.490 188 S N 1.456 116.942 115.700 -0.357 0.000 2.419 188 S HA -0.196 4.322 4.470 0.079 0.000 0.233 188 S C 1.280 175.826 174.600 -0.090 0.000 1.016 188 S CA 1.800 59.907 58.200 -0.155 0.000 0.974 188 S CB -0.734 62.446 63.200 -0.033 0.000 0.786 188 S HN 1.166 nan 8.310 nan 0.000 0.492 189 F N 1.666 121.620 119.950 0.007 0.000 2.664 189 F HA 0.468 5.045 4.527 0.083 0.000 0.296 189 F C 0.987 176.780 175.800 -0.011 0.000 1.125 189 F CA -0.521 57.480 58.000 0.001 0.000 1.444 189 F CB -1.083 37.919 39.000 0.004 0.000 1.114 189 F HN 0.111 nan 8.300 nan 0.000 0.576 190 S N 1.640 117.228 115.700 -0.187 0.000 2.509 190 S HA 0.132 4.649 4.470 0.079 0.000 0.287 190 S C 0.490 175.065 174.600 -0.041 0.000 1.248 190 S CA -0.378 57.775 58.200 -0.078 0.000 1.089 190 S CB -0.290 62.757 63.200 -0.254 0.000 0.900 190 S HN 0.383 nan 8.310 nan 0.000 0.496 191 S N 3.142 118.836 115.700 -0.009 0.000 2.566 191 S HA 0.301 4.818 4.470 0.079 0.000 0.280 191 S C 0.211 174.709 174.600 -0.170 0.000 1.343 191 S CA -0.300 57.856 58.200 -0.073 0.000 1.036 191 S CB 0.682 63.837 63.200 -0.076 0.000 0.866 191 S HN 0.835 nan 8.310 nan 0.000 0.526 192 V N -0.814 118.946 119.914 -0.257 0.000 3.074 192 V HA 1.104 5.271 4.120 0.079 0.000 0.314 192 V C 0.199 175.848 176.094 -0.741 0.000 1.117 192 V CA -0.058 61.934 62.300 -0.513 0.000 1.014 192 V CB 1.257 32.753 31.823 -0.545 0.000 1.057 192 V HN 1.263 nan 8.190 nan 0.000 0.438 193 G N 1.332 109.413 108.800 -1.198 0.000 2.359 193 G HA2 0.311 4.319 3.960 0.079 0.000 0.314 193 G HA3 0.311 4.319 3.960 0.079 0.000 0.314 193 G C -2.911 171.608 174.900 -0.634 0.000 1.364 193 G CA 0.053 44.508 45.100 -1.075 0.000 0.978 193 G HN 0.594 nan 8.290 nan 0.000 0.615 194 P HA 0.044 nan 4.420 nan 0.000 0.222 194 P C 1.119 178.346 177.300 -0.121 0.000 1.147 194 P CA 1.336 64.362 63.100 -0.123 0.000 0.790 194 P CB 0.163 31.852 31.700 -0.018 0.000 0.780 195 E N -0.912 119.191 120.200 -0.162 0.000 2.481 195 E HA 0.023 4.420 4.350 0.079 0.000 0.195 195 E C 0.572 177.093 176.600 -0.133 0.000 1.047 195 E CA -0.104 56.215 56.400 -0.134 0.000 0.867 195 E CB -0.582 29.021 29.700 -0.161 0.000 0.858 195 E HN 0.140 nan 8.360 nan 0.000 0.513 196 L N 1.502 122.623 121.223 -0.170 0.000 2.410 196 L HA 0.044 4.432 4.340 0.079 0.000 0.273 196 L C 0.333 177.160 176.870 -0.072 0.000 1.144 196 L CA 0.561 55.320 54.840 -0.136 0.000 0.863 196 L CB 0.619 42.561 42.059 -0.195 0.000 1.140 196 L HN -0.087 nan 8.230 nan 0.000 0.463 197 D N 3.800 124.177 120.400 -0.038 0.000 2.468 197 D HA 0.112 4.799 4.640 0.079 0.000 0.243 197 D C 0.207 176.517 176.300 0.017 0.000 0.994 197 D CA 1.473 55.469 54.000 -0.006 0.000 0.932 197 D CB 0.398 41.200 40.800 0.002 0.000 1.078 197 D HN 0.429 nan 8.370 nan 0.000 0.473 198 V N -2.407 117.521 119.914 0.024 0.000 3.206 198 V HA 0.590 4.757 4.120 0.079 0.000 0.305 198 V C -1.123 174.999 176.094 0.048 0.000 1.257 198 V CA -1.087 61.240 62.300 0.045 0.000 1.057 198 V CB 2.646 34.498 31.823 0.048 0.000 1.075 198 V HN -0.155 nan 8.190 nan 0.000 0.443 199 M N 1.630 121.271 119.600 0.067 0.000 2.598 199 M HA 0.952 5.479 4.480 0.079 0.000 0.317 199 M C -0.207 176.120 176.300 0.045 0.000 1.179 199 M CA -0.439 54.901 55.300 0.066 0.000 0.936 199 M CB 1.611 34.283 32.600 0.119 0.000 1.713 199 M HN 1.326 nan 8.290 nan 0.000 0.460 200 A N 2.255 125.087 122.820 0.021 0.000 2.587 200 A HA 0.883 5.250 4.320 0.079 0.000 0.293 200 A C -2.867 174.651 177.584 -0.111 0.000 1.087 200 A CA -1.483 50.520 52.037 -0.056 0.000 0.692 200 A CB 1.392 20.386 19.000 -0.009 0.000 1.291 200 A HN 0.509 nan 8.150 nan 0.000 0.407 201 P HA 0.250 nan 4.420 nan 0.000 0.263 201 P C 0.696 177.937 177.300 -0.098 0.000 1.195 201 P CA 0.923 63.892 63.100 -0.219 0.000 0.762 201 P CB 0.696 32.100 31.700 -0.493 0.000 0.799 202 G N 1.911 110.775 108.800 0.105 0.000 4.008 202 G HA2 0.261 4.268 3.960 0.079 0.000 0.278 202 G HA3 0.261 4.268 3.960 0.079 0.000 0.278 202 G C -0.560 174.527 174.900 0.313 0.000 1.021 202 G CA 0.072 45.304 45.100 0.221 0.000 0.833 202 G HN 0.397 nan 8.290 nan 0.000 0.454 203 V N 0.506 120.602 119.914 0.304 0.000 2.495 203 V HA 0.617 4.784 4.120 0.079 0.000 0.298 203 V C 0.902 177.208 176.094 0.353 0.000 1.031 203 V CA -0.281 62.209 62.300 0.317 0.000 0.871 203 V CB 1.408 33.374 31.823 0.238 0.000 0.988 203 V HN 0.304 nan 8.190 nan 0.000 0.432 204 S N 3.941 119.815 115.700 0.289 0.000 3.706 204 S HA -0.124 4.393 4.470 0.079 0.000 0.363 204 S C 0.023 174.821 174.600 0.330 0.000 0.999 204 S CA -0.002 58.363 58.200 0.275 0.000 1.143 204 S CB -0.885 62.459 63.200 0.238 0.000 0.902 204 S HN 0.493 nan 8.310 nan 0.000 0.476 205 I N 2.456 123.203 120.570 0.295 0.000 2.363 205 I HA 0.208 4.425 4.170 0.079 0.000 0.292 205 I C 0.953 177.230 176.117 0.267 0.000 1.075 205 I CA 0.125 61.582 61.300 0.261 0.000 1.333 205 I CB 0.579 38.765 38.000 0.309 0.000 1.415 205 I HN 0.328 nan 8.210 nan 0.000 0.502 206 Q N 4.253 124.141 119.800 0.147 0.000 2.296 206 Q HA 0.370 4.758 4.340 0.079 0.000 0.262 206 Q C -0.063 175.884 176.000 -0.087 0.000 0.981 206 Q CA 0.213 56.062 55.803 0.076 0.000 0.905 206 Q CB 2.013 30.791 28.738 0.066 0.000 1.186 206 Q HN 0.744 nan 8.270 nan 0.000 0.399 207 S N 0.644 116.204 115.700 -0.234 0.000 2.790 207 S HA 0.486 5.003 4.470 0.079 0.000 0.292 207 S C -1.064 173.388 174.600 -0.246 0.000 1.197 207 S CA -0.508 57.423 58.200 -0.448 0.000 0.851 207 S CB 1.068 63.657 63.200 -1.019 0.000 1.217 207 S HN 0.627 nan 8.310 nan 0.000 0.526 208 T N 1.253 115.618 114.554 -0.315 0.000 2.907 208 T HA 0.671 5.068 4.350 0.079 0.000 0.298 208 T C -0.317 174.245 174.700 -0.231 0.000 1.017 208 T CA -0.413 61.453 62.100 -0.390 0.000 1.118 208 T CB 0.073 68.511 68.868 -0.716 0.000 0.948 208 T HN 0.445 nan 8.240 nan 0.000 0.531 209 L N 2.779 123.908 121.223 -0.156 0.000 2.371 209 L HA 0.514 4.901 4.340 0.079 0.000 0.262 209 L C -2.494 174.409 176.870 0.056 0.000 1.006 209 L CA -3.084 51.748 54.840 -0.013 0.000 0.818 209 L CB 2.661 44.708 42.059 -0.020 0.000 1.354 209 L HN 0.422 nan 8.230 nan 0.000 0.415 210 P HA 0.062 nan 4.420 nan 0.000 0.266 210 P C 0.340 177.642 177.300 0.003 0.000 1.193 210 P CA 0.475 63.612 63.100 0.061 0.000 0.770 210 P CB 0.478 32.212 31.700 0.055 0.000 0.836 211 G N 2.383 111.162 108.800 -0.036 0.000 2.289 211 G HA2 -0.305 3.702 3.960 0.079 0.000 0.280 211 G HA3 -0.305 3.702 3.960 0.079 0.000 0.280 211 G C 0.399 175.190 174.900 -0.182 0.000 1.089 211 G CA 0.199 45.245 45.100 -0.090 0.000 0.939 211 G HN 0.817 nan 8.290 nan 0.000 0.499 212 N N -1.706 116.765 118.700 -0.382 0.000 2.725 212 N HA -0.184 4.603 4.740 0.079 0.000 0.251 212 N C 0.303 175.562 175.510 -0.418 0.000 1.031 212 N CA 2.198 54.862 53.050 -0.644 0.000 0.720 212 N CB -0.790 37.457 38.487 -0.400 0.000 0.930 212 N HN 1.037 nan 8.380 nan 0.000 0.543 213 K N -0.072 120.122 120.400 -0.342 0.000 2.346 213 K HA 0.678 5.045 4.320 0.079 0.000 0.238 213 K C -0.971 175.317 176.600 -0.520 0.000 1.039 213 K CA -0.617 55.518 56.287 -0.254 0.000 0.861 213 K CB 1.099 33.553 32.500 -0.076 0.000 1.278 213 K HN 0.129 nan 8.250 nan 0.000 0.460 214 Y N -1.157 119.182 120.300 0.065 0.000 2.562 214 Y HA 0.703 5.294 4.550 0.069 0.000 0.345 214 Y C 0.140 176.027 175.900 -0.021 0.000 1.045 214 Y CA -0.945 57.163 58.100 0.013 0.000 1.028 214 Y CB 2.907 41.372 38.460 0.009 0.000 1.297 214 Y HN 0.713 nan 8.280 nan 0.000 0.463 215 G N 0.025 108.880 108.800 0.093 0.000 2.547 215 G HA2 0.622 4.629 3.960 0.079 0.000 0.291 215 G HA3 0.622 4.629 3.960 0.079 0.000 0.291 215 G C -2.106 172.803 174.900 0.015 0.000 1.471 215 G CA -0.543 44.553 45.100 -0.007 0.000 0.798 215 G HN 0.775 nan 8.290 nan 0.000 0.504 216 A N -0.009 122.799 122.820 -0.020 0.000 2.317 216 A HA 0.862 5.229 4.320 0.079 0.000 0.327 216 A C -1.430 176.124 177.584 -0.051 0.000 1.178 216 A CA -0.484 51.599 52.037 0.078 0.000 0.817 216 A CB 0.903 19.973 19.000 0.117 0.000 1.189 216 A HN 0.668 nan 8.150 nan 0.000 0.489 217 Y N 0.747 121.045 120.300 -0.003 0.000 2.602 217 Y HA 0.491 5.056 4.550 0.026 0.000 0.342 217 Y C 0.136 176.026 175.900 -0.016 0.000 1.029 217 Y CA -1.801 56.194 58.100 -0.175 0.000 1.080 217 Y CB 2.071 40.193 38.460 -0.563 0.000 1.284 217 Y HN 0.688 nan 8.280 nan 0.000 0.485 218 N N 0.230 119.020 118.700 0.151 0.000 2.240 218 N HA 0.723 5.510 4.740 0.079 0.000 0.302 218 N C -0.676 174.789 175.510 -0.075 0.000 1.106 218 N CA -0.469 52.652 53.050 0.119 0.000 0.778 218 N CB 2.508 41.062 38.487 0.112 0.000 1.431 218 N HN 0.849 nan 8.380 nan 0.000 0.479 219 G N -0.818 108.002 108.800 0.033 0.000 2.345 219 G HA2 -0.057 3.950 3.960 0.079 0.000 0.310 219 G HA3 -0.057 3.950 3.960 0.079 0.000 0.310 219 G C 0.435 175.471 174.900 0.227 0.000 1.476 219 G CA -0.121 44.915 45.100 -0.106 0.000 0.978 219 G HN 0.441 nan 8.290 nan 0.000 0.656 220 T N -1.743 112.959 114.554 0.246 0.000 3.007 220 T HA 0.019 4.416 4.350 0.079 0.000 0.270 220 T C 2.317 177.106 174.700 0.147 0.000 1.107 220 T CA 2.187 64.416 62.100 0.214 0.000 1.118 220 T CB -0.018 68.952 68.868 0.170 0.000 0.889 220 T HN 0.538 nan 8.240 nan 0.000 0.506 221 S N 1.208 116.983 115.700 0.125 0.000 2.370 221 S HA -0.017 4.500 4.470 0.079 0.000 0.226 221 S C 1.846 176.514 174.600 0.115 0.000 1.033 221 S CA 1.463 59.743 58.200 0.133 0.000 1.011 221 S CB -0.392 62.916 63.200 0.180 0.000 0.852 221 S HN 0.403 nan 8.310 nan 0.000 0.457 222 M N 0.736 120.422 119.600 0.144 0.000 2.288 222 M HA 0.181 4.708 4.480 0.079 0.000 0.266 222 M C 2.106 178.578 176.300 0.287 0.000 1.072 222 M CA 0.942 56.366 55.300 0.205 0.000 1.132 222 M CB -0.596 32.153 32.600 0.248 0.000 1.386 222 M HN 0.302 nan 8.290 nan 0.000 0.432 223 A N -1.158 121.811 122.820 0.247 0.000 1.873 223 A HA -0.141 4.227 4.320 0.079 0.000 0.215 223 A C 2.323 180.051 177.584 0.240 0.000 1.186 223 A CA 1.973 54.153 52.037 0.239 0.000 0.616 223 A CB -1.180 17.905 19.000 0.141 0.000 0.823 223 A HN 0.414 nan 8.150 nan 0.000 0.442 224 S N 0.093 115.891 115.700 0.164 0.000 2.380 224 S HA -0.144 4.373 4.470 0.079 0.000 0.229 224 S C -0.096 174.570 174.600 0.110 0.000 1.050 224 S CA 2.002 60.275 58.200 0.121 0.000 1.100 224 S CB -0.944 62.316 63.200 0.099 0.000 0.984 224 S HN 0.507 nan 8.310 nan 0.000 0.434 225 P HA -0.114 nan 4.420 nan 0.000 0.221 225 P C 0.506 177.785 177.300 -0.035 0.000 1.145 225 P CA 1.470 64.573 63.100 0.005 0.000 0.795 225 P CB -0.317 31.352 31.700 -0.051 0.000 0.775 226 H N -0.631 118.458 119.070 0.031 0.000 2.357 226 H HA -0.049 4.552 4.556 0.075 0.000 0.301 226 H C 2.008 177.357 175.328 0.034 0.000 1.082 226 H CA 1.310 57.370 56.048 0.021 0.000 1.342 226 H CB -0.747 29.020 29.762 0.008 0.000 1.389 226 H HN -0.091 nan 8.280 nan 0.000 0.511 227 V N 0.406 120.419 119.914 0.164 0.000 2.453 227 V HA -0.165 4.002 4.120 0.079 0.000 0.247 227 V C 2.514 178.662 176.094 0.091 0.000 1.048 227 V CA 1.334 63.703 62.300 0.114 0.000 1.049 227 V CB -0.874 31.009 31.823 0.099 0.000 0.672 227 V HN 0.544 nan 8.190 nan 0.000 0.457 228 A N 0.968 123.836 122.820 0.080 0.000 1.877 228 A HA -0.092 4.275 4.320 0.079 0.000 0.216 228 A C 2.439 180.063 177.584 0.066 0.000 1.186 228 A CA 2.009 54.089 52.037 0.071 0.000 0.620 228 A CB -1.303 17.736 19.000 0.064 0.000 0.822 228 A HN 0.502 nan 8.150 nan 0.000 0.443 229 G N -0.498 108.332 108.800 0.051 0.000 2.446 229 G HA2 -0.031 3.977 3.960 0.079 0.000 0.217 229 G HA3 -0.031 3.977 3.960 0.079 0.000 0.217 229 G C 1.772 176.714 174.900 0.070 0.000 1.168 229 G CA 1.639 46.767 45.100 0.048 0.000 0.771 229 G HN 0.827 nan 8.290 nan 0.000 0.551 230 A N 1.278 124.144 122.820 0.078 0.000 1.883 230 A HA 0.208 4.575 4.320 0.079 0.000 0.217 230 A C 2.857 180.489 177.584 0.079 0.000 1.186 230 A CA 2.448 54.533 52.037 0.080 0.000 0.624 230 A CB -0.939 18.112 19.000 0.086 0.000 0.822 230 A HN 0.895 nan 8.150 nan 0.000 0.444 231 A N -0.155 122.715 122.820 0.085 0.000 1.908 231 A HA 0.076 4.443 4.320 0.079 0.000 0.218 231 A C 2.505 180.137 177.584 0.079 0.000 1.181 231 A CA 2.363 54.455 52.037 0.092 0.000 0.627 231 A CB -1.038 18.017 19.000 0.092 0.000 0.818 231 A HN 1.125 nan 8.150 nan 0.000 0.445 232 A N -0.379 122.484 122.820 0.072 0.000 1.902 232 A HA -0.026 4.341 4.320 0.079 0.000 0.217 232 A C 2.184 179.798 177.584 0.051 0.000 1.181 232 A CA 1.453 53.528 52.037 0.064 0.000 0.623 232 A CB -0.570 18.471 19.000 0.068 0.000 0.818 232 A HN 0.478 nan 8.150 nan 0.000 0.443 233 L N -0.612 120.646 121.223 0.059 0.000 2.017 233 L HA -0.194 4.193 4.340 0.079 0.000 0.208 233 L C 2.518 179.371 176.870 -0.029 0.000 1.073 233 L CA 1.413 56.285 54.840 0.052 0.000 0.745 233 L CB -0.562 41.544 42.059 0.078 0.000 0.894 233 L HN 0.391 nan 8.230 nan 0.000 0.432 234 I N -0.271 120.290 120.570 -0.016 0.000 2.226 234 I HA -0.326 3.892 4.170 0.079 0.000 0.245 234 I C 2.385 178.413 176.117 -0.148 0.000 1.100 234 I CA 1.365 62.623 61.300 -0.070 0.000 1.374 234 I CB -0.198 37.842 38.000 0.065 0.000 1.057 234 I HN 0.235 nan 8.210 nan 0.000 0.413 235 L N 0.243 121.436 121.223 -0.050 0.000 2.217 235 L HA -0.146 4.242 4.340 0.079 0.000 0.211 235 L C 2.739 179.555 176.870 -0.090 0.000 1.107 235 L CA 1.295 56.108 54.840 -0.045 0.000 0.783 235 L CB -0.499 41.581 42.059 0.034 0.000 0.919 235 L HN 0.362 nan 8.230 nan 0.000 0.442 236 S N -0.319 115.333 115.700 -0.079 0.000 2.406 236 S HA -0.217 4.300 4.470 0.079 0.000 0.228 236 S C 1.988 176.498 174.600 -0.149 0.000 1.020 236 S CA 1.108 59.285 58.200 -0.038 0.000 0.965 236 S CB -0.058 63.179 63.200 0.060 0.000 0.798 236 S HN 0.391 nan 8.310 nan 0.000 0.488 237 K N 0.471 120.592 120.400 -0.464 0.000 2.128 237 K HA 0.062 4.430 4.320 0.079 0.000 0.202 237 K C -0.144 175.859 176.600 -0.995 0.000 1.050 237 K CA 0.713 56.392 56.287 -1.013 0.000 0.966 237 K CB 0.062 31.718 32.500 -1.407 0.000 0.759 237 K HN 0.563 nan 8.250 nan 0.000 0.454 238 H N 0.442 119.152 119.070 -0.600 0.000 2.423 238 H HA 0.189 4.793 4.556 0.078 0.000 0.237 238 H C -2.135 172.961 175.328 -0.386 0.000 1.391 238 H CA -1.953 53.669 56.048 -0.709 0.000 1.453 238 H CB 1.443 30.130 29.762 -1.792 0.000 1.484 238 H HN 0.176 nan 8.280 nan 0.000 0.505 239 P HA -0.143 nan 4.420 nan 0.000 0.225 239 P C 0.573 177.902 177.300 0.048 0.000 1.148 239 P CA 1.007 64.092 63.100 -0.024 0.000 0.779 239 P CB 0.587 32.276 31.700 -0.018 0.000 0.780 240 N N -1.823 116.927 118.700 0.083 0.000 2.280 240 N HA -0.005 4.782 4.740 0.079 0.000 0.192 240 N C 0.101 175.794 175.510 0.305 0.000 1.109 240 N CA 0.037 53.184 53.050 0.162 0.000 0.855 240 N CB 0.023 38.590 38.487 0.134 0.000 0.974 240 N HN 0.130 nan 8.380 nan 0.000 0.482 241 W N 2.684 124.009 121.300 0.041 0.000 2.170 241 W HA 0.082 4.789 4.660 0.078 0.000 0.336 241 W C 1.334 177.859 176.519 0.010 0.000 1.283 241 W CA -0.770 56.581 57.345 0.010 0.000 1.224 241 W CB 0.004 29.465 29.460 0.003 0.000 1.132 241 W HN -0.121 nan 8.180 nan 0.000 0.571 242 T N -0.065 114.587 114.554 0.164 0.000 2.816 242 T HA 0.071 4.469 4.350 0.079 0.000 0.282 242 T C 1.300 176.054 174.700 0.089 0.000 0.993 242 T CA -0.342 61.810 62.100 0.086 0.000 0.994 242 T CB 0.785 69.664 68.868 0.018 0.000 1.025 242 T HN 0.448 nan 8.240 nan 0.000 0.529 243 N N 0.873 119.612 118.700 0.065 0.000 2.149 243 N HA -0.147 4.640 4.740 0.079 0.000 0.188 243 N C 1.487 177.019 175.510 0.036 0.000 1.019 243 N CA 1.918 55.005 53.050 0.063 0.000 0.857 243 N CB -1.692 36.825 38.487 0.049 0.000 0.997 243 N HN 0.688 nan 8.380 nan 0.000 0.426 244 T N 1.076 115.632 114.554 0.004 0.000 2.746 244 T HA -0.114 4.283 4.350 0.079 0.000 0.267 244 T C 1.907 176.562 174.700 -0.075 0.000 1.039 244 T CA 1.401 63.483 62.100 -0.030 0.000 1.142 244 T CB -0.210 68.631 68.868 -0.044 0.000 0.866 244 T HN 0.386 nan 8.240 nan 0.000 0.444 245 Q N 0.247 119.975 119.800 -0.120 0.000 2.083 245 Q HA -0.029 4.358 4.340 0.079 0.000 0.198 245 Q C 2.614 178.510 176.000 -0.173 0.000 0.969 245 Q CA 0.951 56.573 55.803 -0.303 0.000 0.838 245 Q CB -0.371 28.012 28.738 -0.591 0.000 0.900 245 Q HN 0.332 nan 8.270 nan 0.000 0.436 246 V N 1.105 121.061 119.914 0.071 0.000 2.255 246 V HA -0.324 3.843 4.120 0.079 0.000 0.247 246 V C 2.362 178.519 176.094 0.105 0.000 1.051 246 V CA 2.265 64.690 62.300 0.209 0.000 1.018 246 V CB -0.636 31.318 31.823 0.219 0.000 0.641 246 V HN 0.336 nan 8.190 nan 0.000 0.445 247 R N 0.030 120.563 120.500 0.055 0.000 2.096 247 R HA -0.190 4.197 4.340 0.079 0.000 0.240 247 R C 2.505 178.813 176.300 0.013 0.000 1.139 247 R CA 2.169 58.291 56.100 0.037 0.000 0.952 247 R CB -0.470 29.844 30.300 0.024 0.000 0.854 247 R HN 0.482 nan 8.270 nan 0.000 0.436 248 S N 0.089 115.772 115.700 -0.028 0.000 2.359 248 S HA -0.195 4.322 4.470 0.079 0.000 0.224 248 S C 1.987 176.563 174.600 -0.040 0.000 1.035 248 S CA 1.600 59.768 58.200 -0.054 0.000 1.018 248 S CB -0.321 62.812 63.200 -0.111 0.000 0.876 248 S HN 0.680 nan 8.310 nan 0.000 0.448 249 S N 1.761 117.435 115.700 -0.043 0.000 2.370 249 S HA -0.054 4.463 4.470 0.079 0.000 0.226 249 S C 1.865 176.501 174.600 0.060 0.000 1.033 249 S CA 1.062 59.273 58.200 0.017 0.000 1.011 249 S CB -0.720 62.554 63.200 0.123 0.000 0.852 249 S HN 0.444 nan 8.310 nan 0.000 0.457 250 L N 0.676 121.942 121.223 0.071 0.000 2.056 250 L HA -0.091 4.296 4.340 0.079 0.000 0.207 250 L C 3.132 180.030 176.870 0.046 0.000 1.078 250 L CA 1.645 56.526 54.840 0.069 0.000 0.749 250 L CB -0.474 41.630 42.059 0.075 0.000 0.901 250 L HN 0.432 nan 8.230 nan 0.000 0.433 251 Q N -0.601 119.218 119.800 0.032 0.000 2.187 251 Q HA -0.085 4.302 4.340 0.079 0.000 0.199 251 Q C 1.541 177.551 176.000 0.017 0.000 0.957 251 Q CA 0.891 56.708 55.803 0.023 0.000 0.857 251 Q CB 0.143 28.890 28.738 0.016 0.000 0.929 251 Q HN 0.458 nan 8.270 nan 0.000 0.453 252 N N -0.249 118.457 118.700 0.009 0.000 2.412 252 N HA -0.045 4.743 4.740 0.079 0.000 0.184 252 N C 0.830 176.347 175.510 0.012 0.000 1.101 252 N CA 1.056 54.108 53.050 0.003 0.000 0.881 252 N CB 0.523 39.002 38.487 -0.014 0.000 0.969 252 N HN 0.261 nan 8.380 nan 0.000 0.459 253 T N -2.980 111.588 114.554 0.023 0.000 3.200 253 T HA 0.113 4.510 4.350 0.079 0.000 0.284 253 T C 0.652 175.369 174.700 0.028 0.000 1.009 253 T CA -0.545 61.571 62.100 0.028 0.000 0.907 253 T CB -0.448 68.445 68.868 0.041 0.000 1.120 253 T HN 0.071 nan 8.240 nan 0.000 0.534 254 T N 0.401 114.970 114.554 0.025 0.000 2.813 254 T HA 0.360 4.757 4.350 0.079 0.000 0.297 254 T C 0.098 174.806 174.700 0.014 0.000 1.036 254 T CA -0.306 61.809 62.100 0.024 0.000 1.044 254 T CB 0.650 69.535 68.868 0.029 0.000 0.993 254 T HN 0.126 nan 8.240 nan 0.000 0.535 255 T N 3.136 117.696 114.554 0.009 0.000 2.743 255 T HA 0.269 4.667 4.350 0.079 0.000 0.293 255 T C 0.278 174.964 174.700 -0.023 0.000 0.945 255 T CA -0.813 61.283 62.100 -0.007 0.000 1.030 255 T CB 0.445 69.308 68.868 -0.009 0.000 0.912 255 T HN 0.414 nan 8.240 nan 0.000 0.483 256 K N 3.738 124.118 120.400 -0.033 0.000 2.412 256 K HA 0.171 4.538 4.320 0.079 0.000 0.281 256 K C 0.644 177.169 176.600 -0.124 0.000 1.027 256 K CA 0.001 56.255 56.287 -0.055 0.000 0.989 256 K CB 0.773 33.249 32.500 -0.040 0.000 0.935 256 K HN 0.585 nan 8.250 nan 0.000 0.475 257 L N 0.711 121.801 121.223 -0.221 0.000 2.749 257 L HA 0.190 4.578 4.340 0.079 0.000 0.242 257 L C 1.000 177.449 176.870 -0.703 0.000 1.103 257 L CA 0.062 54.609 54.840 -0.489 0.000 0.906 257 L CB 0.561 42.236 42.059 -0.639 0.000 1.228 257 L HN 0.931 nan 8.230 nan 0.000 0.517 258 G N -0.084 108.473 108.800 -0.404 0.000 2.339 258 G HA2 -0.112 3.896 3.960 0.079 0.000 0.275 258 G HA3 -0.112 3.896 3.960 0.079 0.000 0.275 258 G C -1.708 173.258 174.900 0.109 0.000 1.323 258 G CA -0.795 44.197 45.100 -0.180 0.000 0.927 258 G HN -0.023 nan 8.290 nan 0.000 0.486 259 D N 0.080 120.636 120.400 0.261 0.000 2.531 259 D HA 0.328 5.015 4.640 0.079 0.000 0.239 259 D C 1.990 178.532 176.300 0.402 0.000 1.144 259 D CA 1.131 55.328 54.000 0.328 0.000 0.869 259 D CB 0.885 41.919 40.800 0.391 0.000 1.160 259 D HN 0.755 nan 8.370 nan 0.000 0.484 260 S N 3.430 119.284 115.700 0.258 0.000 2.419 260 S HA -0.262 4.256 4.470 0.079 0.000 0.235 260 S C 1.892 176.577 174.600 0.141 0.000 1.019 260 S CA 0.450 58.764 58.200 0.190 0.000 0.982 260 S CB -0.592 62.680 63.200 0.120 0.000 0.789 260 S HN 0.651 nan 8.310 nan 0.000 0.490 261 F N 1.623 121.570 119.950 -0.004 0.000 2.171 261 F HA -0.073 4.502 4.527 0.079 0.000 0.300 261 F C 1.858 177.423 175.800 -0.390 0.000 1.090 261 F CA 1.289 59.152 58.000 -0.229 0.000 1.293 261 F CB -0.220 38.579 39.000 -0.336 0.000 1.013 261 F HN 0.155 nan 8.300 nan 0.000 0.486 262 Y N -3.113 117.265 120.300 0.131 0.000 2.476 262 Y HA 0.028 4.625 4.550 0.077 0.000 0.283 262 Y C 1.005 176.705 175.900 -0.334 0.000 1.109 262 Y CA 0.697 58.723 58.100 -0.124 0.000 1.246 262 Y CB -0.197 38.193 38.460 -0.116 0.000 1.068 262 Y HN 0.005 nan 8.280 nan 0.000 0.552 263 Y N -0.793 119.586 120.300 0.130 0.000 2.527 263 Y HA 0.402 5.000 4.550 0.079 0.000 0.247 263 Y C 1.569 177.483 175.900 0.023 0.000 1.138 263 Y CA -0.210 57.929 58.100 0.066 0.000 1.228 263 Y CB 0.496 39.004 38.460 0.080 0.000 1.252 263 Y HN 0.112 nan 8.280 nan 0.000 0.531 264 G N 1.215 110.085 108.800 0.116 0.000 2.582 264 G HA2 -0.441 3.566 3.960 0.079 0.000 0.288 264 G HA3 -0.441 3.566 3.960 0.079 0.000 0.288 264 G C 0.962 175.920 174.900 0.097 0.000 1.247 264 G CA 0.829 45.966 45.100 0.062 0.000 0.972 264 G HN 0.271 nan 8.290 nan 0.000 0.557 265 K N 1.522 121.963 120.400 0.069 0.000 2.366 265 K HA 0.443 4.811 4.320 0.079 0.000 0.198 265 K C 1.402 178.039 176.600 0.061 0.000 1.044 265 K CA 1.901 58.222 56.287 0.058 0.000 0.973 265 K CB -0.272 32.252 32.500 0.039 0.000 0.767 265 K HN 1.979 nan 8.250 nan 0.000 0.475 266 G N -0.220 108.632 108.800 0.088 0.000 2.318 266 G HA2 -0.124 3.884 3.960 0.079 0.000 0.367 266 G HA3 -0.124 3.884 3.960 0.079 0.000 0.367 266 G C -1.840 173.105 174.900 0.076 0.000 1.260 266 G CA -0.683 44.462 45.100 0.075 0.000 1.055 266 G HN 0.081 nan 8.290 nan 0.000 0.484 267 L N 1.329 122.584 121.223 0.053 0.000 2.367 267 L HA 0.663 5.050 4.340 0.079 0.000 0.275 267 L C 1.143 178.035 176.870 0.037 0.000 1.129 267 L CA -0.410 54.458 54.840 0.046 0.000 0.839 267 L CB 0.394 42.473 42.059 0.033 0.000 1.133 267 L HN 0.817 nan 8.230 nan 0.000 0.453 268 I N 1.995 122.589 120.570 0.040 0.000 2.836 268 I HA 0.296 4.513 4.170 0.079 0.000 0.285 268 I C 0.040 176.179 176.117 0.037 0.000 1.174 268 I CA 0.102 61.428 61.300 0.043 0.000 1.405 268 I CB 0.339 38.372 38.000 0.055 0.000 1.385 268 I HN 0.687 nan 8.210 nan 0.000 0.594 269 N N 4.391 123.116 118.700 0.040 0.000 2.609 269 N HA 0.140 4.927 4.740 0.079 0.000 0.268 269 N C 0.083 175.619 175.510 0.044 0.000 1.106 269 N CA -0.464 52.608 53.050 0.036 0.000 0.823 269 N CB 1.812 40.317 38.487 0.030 0.000 1.263 269 N HN 0.707 nan 8.380 nan 0.000 0.533 270 V N 3.455 123.394 119.914 0.042 0.000 2.407 270 V HA -0.182 3.986 4.120 0.079 0.000 0.248 270 V C 2.264 178.381 176.094 0.039 0.000 1.055 270 V CA 2.380 64.707 62.300 0.046 0.000 1.049 270 V CB -0.200 31.648 31.823 0.041 0.000 0.662 270 V HN 0.766 nan 8.190 nan 0.000 0.455 271 Q N -0.218 119.598 119.800 0.027 0.000 2.020 271 Q HA -0.193 4.194 4.340 0.079 0.000 0.202 271 Q C 2.214 178.239 176.000 0.043 0.000 0.982 271 Q CA 2.350 58.169 55.803 0.027 0.000 0.838 271 Q CB -0.409 28.340 28.738 0.017 0.000 0.899 271 Q HN 0.690 nan 8.270 nan 0.000 0.423 272 A N 0.871 123.717 122.820 0.044 0.000 1.877 272 A HA -0.082 4.285 4.320 0.079 0.000 0.216 272 A C 2.334 179.964 177.584 0.076 0.000 1.186 272 A CA 1.734 53.802 52.037 0.053 0.000 0.620 272 A CB -1.099 17.926 19.000 0.042 0.000 0.822 272 A HN 0.590 nan 8.150 nan 0.000 0.443 273 A N -0.289 122.581 122.820 0.084 0.000 1.972 273 A HA 0.166 4.533 4.320 0.079 0.000 0.219 273 A C 2.361 180.057 177.584 0.187 0.000 1.169 273 A CA 1.969 54.082 52.037 0.126 0.000 0.635 273 A CB -0.801 18.270 19.000 0.119 0.000 0.810 273 A HN 1.089 nan 8.150 nan 0.000 0.446 274 A N -0.944 121.951 122.820 0.125 0.000 2.119 274 A HA 0.104 4.471 4.320 0.079 0.000 0.216 274 A C 1.288 178.976 177.584 0.173 0.000 1.152 274 A CA 0.403 52.498 52.037 0.097 0.000 0.708 274 A CB -0.317 18.668 19.000 -0.024 0.000 0.805 274 A HN 0.683 nan 8.150 nan 0.000 0.460 275 Q N 0.000 119.890 119.800 0.150 0.000 2.315 275 Q HA 0.000 4.387 4.340 0.079 0.000 0.214 275 Q CA 0.000 55.890 55.803 0.145 0.000 1.022 275 Q CB 0.000 28.804 28.738 0.111 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481