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 3pm6_1_A DATA FIRST_RESID 6 DATA SEQUENCE LKSNRALPLL TFARTHSFAI PAICVYNLEG ILAIIRAAEH KRSPAMILLF DATA SEQUENCE PWAIQYADSL LVRTAASACR AASVPITLHL DHAQDPEIIK RAADLSXXXX DATA SEQUENCE XXPGFDSIMV DMSHFSKEEN LRLTRELVAY CNARGIATEA EPGRIEGGED DATA SEQUENCE GVQDTVDLEG VLTTPEESEE FVATGINWLA PAFGNVHGNY GPRGVQLDYE DATA SEQUENCE RLQRINEAVG ERVGLVLHGA DPFTKEIFEK CIERGVAKVN VNRAVNNEYV DATA SEQUENCE KVMREKAGSL PITRLHEEVT NAMQAAVEKI MDMIDSTGKA EFM 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.875 176.870 0.009 0.000 1.165 6 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 6 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 7 K N 0.410 120.815 120.400 0.009 0.000 2.113 7 K HA -0.123 4.198 4.320 0.001 0.000 0.208 7 K C 1.762 178.376 176.600 0.022 0.000 1.047 7 K CA 2.331 58.628 56.287 0.017 0.000 0.928 7 K CB -0.752 31.756 32.500 0.013 0.000 0.716 7 K HN 0.246 nan 8.250 nan 0.000 0.446 8 S N 0.461 116.171 115.700 0.018 0.000 2.614 8 S HA 0.051 4.521 4.470 0.001 0.000 0.230 8 S C 0.249 174.865 174.600 0.026 0.000 0.952 8 S CA -0.566 57.647 58.200 0.020 0.000 0.949 8 S CB -0.754 62.454 63.200 0.013 0.000 0.786 8 S HN 0.611 nan 8.310 nan 0.000 0.478 9 N N 1.649 120.367 118.700 0.031 0.000 2.468 9 N HA 0.090 4.831 4.740 0.001 0.000 0.265 9 N C 0.928 176.477 175.510 0.065 0.000 1.199 9 N CA 0.090 53.165 53.050 0.042 0.000 0.928 9 N CB 0.542 39.049 38.487 0.033 0.000 1.059 9 N HN 0.399 nan 8.380 nan 0.000 0.467 10 R N 2.697 123.239 120.500 0.070 0.000 2.193 10 R HA -0.010 4.331 4.340 0.001 0.000 0.213 10 R C 1.696 178.065 176.300 0.116 0.000 1.055 10 R CA 1.115 57.261 56.100 0.076 0.000 0.995 10 R CB 0.061 30.396 30.300 0.058 0.000 0.893 10 R HN 0.627 nan 8.270 nan 0.000 0.459 11 A N 1.065 123.988 122.820 0.171 0.000 1.930 11 A HA -0.017 4.303 4.320 0.001 0.000 0.215 11 A C 2.071 179.875 177.584 0.367 0.000 1.176 11 A CA 0.583 52.792 52.037 0.287 0.000 0.632 11 A CB -0.311 18.948 19.000 0.432 0.000 0.819 11 A HN 0.118 nan 8.150 nan 0.000 0.445 12 L N -0.240 121.178 121.223 0.325 0.000 1.990 12 L HA -0.175 4.166 4.340 0.001 0.000 0.213 12 L C -0.401 176.617 176.870 0.247 0.000 1.072 12 L CA 1.890 56.937 54.840 0.345 0.000 0.755 12 L CB -1.812 40.365 42.059 0.197 0.000 0.889 12 L HN 0.243 nan 8.230 nan 0.000 0.432 13 P HA -0.166 nan 4.420 nan 0.000 0.216 13 P C 1.785 179.172 177.300 0.145 0.000 1.150 13 P CA 1.091 64.278 63.100 0.146 0.000 0.837 13 P CB 0.033 31.796 31.700 0.105 0.000 0.786 14 L N -1.742 119.543 121.223 0.103 0.000 2.013 14 L HA -0.190 4.150 4.340 0.001 0.000 0.212 14 L C 2.358 179.224 176.870 -0.008 0.000 1.073 14 L CA 1.856 56.726 54.840 0.050 0.000 0.753 14 L CB -1.709 40.351 42.059 0.003 0.000 0.890 14 L HN -0.063 nan 8.230 nan 0.000 0.432 15 L N -1.651 119.527 121.223 -0.074 0.000 2.109 15 L HA -0.127 4.213 4.340 0.001 0.000 0.207 15 L C 2.426 179.245 176.870 -0.086 0.000 1.086 15 L CA 1.534 56.252 54.840 -0.204 0.000 0.760 15 L CB -0.979 40.825 42.059 -0.427 0.000 0.910 15 L HN 0.228 nan 8.230 nan 0.000 0.437 16 T N -0.615 113.965 114.554 0.043 0.000 2.607 16 T HA -0.292 4.059 4.350 0.001 0.000 0.267 16 T C 1.717 176.462 174.700 0.076 0.000 1.049 16 T CA 2.103 64.245 62.100 0.071 0.000 1.162 16 T CB -0.548 68.397 68.868 0.129 0.000 0.863 16 T HN 0.231 nan 8.240 nan 0.000 0.424 17 F N 1.761 121.719 119.950 0.014 0.000 2.102 17 F HA -0.019 4.509 4.527 0.001 0.000 0.298 17 F C 2.479 178.292 175.800 0.021 0.000 1.105 17 F CA 1.136 59.200 58.000 0.106 0.000 1.239 17 F CB -0.575 38.486 39.000 0.101 0.000 0.991 17 F HN 0.146 nan 8.300 nan 0.000 0.474 18 A N 0.612 123.339 122.820 -0.154 0.000 1.883 18 A HA -0.260 4.061 4.320 0.001 0.000 0.217 18 A C 2.167 179.419 177.584 -0.553 0.000 1.186 18 A CA 2.028 53.485 52.037 -0.967 0.000 0.624 18 A CB -0.890 17.493 19.000 -1.028 0.000 0.822 18 A HN 0.492 nan 8.150 nan 0.000 0.444 19 R N 0.282 120.602 120.500 -0.300 0.000 2.083 19 R HA -0.140 4.201 4.340 0.001 0.000 0.237 19 R C 2.178 178.369 176.300 -0.181 0.000 1.137 19 R CA 2.834 58.816 56.100 -0.197 0.000 0.951 19 R CB -1.276 28.945 30.300 -0.130 0.000 0.851 19 R HN 0.543 nan 8.270 nan 0.000 0.434 20 T N -2.760 111.668 114.554 -0.211 0.000 2.951 20 T HA -0.070 4.281 4.350 0.001 0.000 0.268 20 T C 0.766 175.160 174.700 -0.510 0.000 1.073 20 T CA 1.286 63.184 62.100 -0.336 0.000 1.134 20 T CB -0.305 68.338 68.868 -0.374 0.000 0.884 20 T HN 0.521 nan 8.240 nan 0.000 0.479 21 H N 0.559 119.497 119.070 -0.219 0.000 2.487 21 H HA 0.568 5.125 4.556 0.001 0.000 0.290 21 H C 0.558 175.969 175.328 0.138 0.000 1.081 21 H CA -0.182 55.831 56.048 -0.058 0.000 1.116 21 H CB 0.114 29.835 29.762 -0.069 0.000 1.560 21 H HN 0.195 nan 8.280 nan 0.000 0.548 22 S N 0.541 116.285 115.700 0.074 0.000 3.682 22 S HA -0.207 4.264 4.470 0.001 0.000 0.354 22 S C -0.389 174.349 174.600 0.230 0.000 1.034 22 S CA 1.061 59.316 58.200 0.092 0.000 1.084 22 S CB -1.716 61.530 63.200 0.076 0.000 0.903 22 S HN 0.636 nan 8.310 nan 0.000 0.470 23 F N -1.967 117.996 119.950 0.022 0.000 2.824 23 F HA 0.963 5.491 4.527 0.001 0.000 0.330 23 F C -0.434 175.366 175.800 -0.000 0.000 1.175 23 F CA -1.019 56.990 58.000 0.016 0.000 0.974 23 F CB 0.794 39.810 39.000 0.026 0.000 1.430 23 F HN 0.097 nan 8.300 nan 0.000 0.507 24 A N 1.166 124.000 122.820 0.023 0.000 2.413 24 A HA 0.759 5.079 4.320 0.001 0.000 0.307 24 A C -1.176 176.399 177.584 -0.016 0.000 1.087 24 A CA -0.823 51.137 52.037 -0.128 0.000 0.750 24 A CB 0.978 19.936 19.000 -0.071 0.000 1.296 24 A HN 0.635 nan 8.150 nan 0.000 0.423 25 I N 2.683 123.177 120.570 -0.127 0.000 2.471 25 I HA 0.238 4.409 4.170 0.001 0.000 0.286 25 I C -2.100 173.965 176.117 -0.087 0.000 1.079 25 I CA -2.147 59.114 61.300 -0.065 0.000 1.398 25 I CB 0.582 38.485 38.000 -0.161 0.000 1.403 25 I HN 0.328 nan 8.210 nan 0.000 0.530 26 P HA 0.224 nan 4.420 nan 0.000 0.282 26 P C -0.853 176.397 177.300 -0.083 0.000 1.274 26 P CA -0.441 62.610 63.100 -0.081 0.000 0.770 26 P CB 0.950 32.613 31.700 -0.062 0.000 0.867 27 A N 6.115 128.875 122.820 -0.100 0.000 2.399 27 A HA 0.496 4.817 4.320 0.001 0.000 0.327 27 A C -0.172 177.369 177.584 -0.072 0.000 1.367 27 A CA -0.619 51.357 52.037 -0.101 0.000 0.842 27 A CB -0.046 18.856 19.000 -0.163 0.000 1.142 27 A HN 0.352 nan 8.150 nan 0.000 0.495 28 I N 2.082 122.618 120.570 -0.057 0.000 2.312 28 I HA 0.192 4.362 4.170 0.001 0.000 0.290 28 I C 0.159 176.220 176.117 -0.094 0.000 1.008 28 I CA -0.694 60.575 61.300 -0.052 0.000 1.226 28 I CB 0.447 38.430 38.000 -0.029 0.000 1.371 28 I HN 0.465 nan 8.210 nan 0.000 0.468 29 C N 7.087 126.307 119.300 -0.134 0.000 2.648 29 C HA 0.465 4.925 4.460 0.001 0.000 0.419 29 C C 0.888 175.698 174.990 -0.300 0.000 1.352 29 C CA -0.450 58.378 59.018 -0.317 0.000 1.816 29 C CB -0.157 27.377 27.740 -0.343 0.000 2.598 29 C HN 0.661 nan 8.230 nan 0.000 0.598 30 V N 1.571 121.245 119.914 -0.401 0.000 3.130 30 V HA 0.613 4.734 4.120 0.001 0.000 0.310 30 V C -1.032 174.832 176.094 -0.383 0.000 1.158 30 V CA -0.725 61.411 62.300 -0.274 0.000 1.029 30 V CB 1.747 33.520 31.823 -0.085 0.000 1.057 30 V HN 0.745 nan 8.190 nan 0.000 0.436 31 Y N 1.208 121.517 120.300 0.015 0.000 2.527 31 Y HA 0.444 4.995 4.550 0.001 0.000 0.247 31 Y C 0.493 176.512 175.900 0.198 0.000 1.138 31 Y CA -0.090 58.090 58.100 0.133 0.000 1.228 31 Y CB 0.583 38.970 38.460 -0.121 0.000 1.252 31 Y HN 1.012 nan 8.280 nan 0.000 0.531 32 N N -2.002 116.828 118.700 0.216 0.000 2.961 32 N HA 0.127 4.868 4.740 0.001 0.000 0.245 32 N C -0.228 175.354 175.510 0.119 0.000 1.404 32 N CA -0.729 52.428 53.050 0.179 0.000 0.880 32 N CB 0.448 39.009 38.487 0.123 0.000 1.461 32 N HN -0.091 nan 8.380 nan 0.000 0.510 33 L N 0.341 121.631 121.223 0.112 0.000 2.083 33 L HA 0.060 4.401 4.340 0.001 0.000 0.209 33 L C 1.521 178.436 176.870 0.075 0.000 1.083 33 L CA 2.018 56.900 54.840 0.070 0.000 0.752 33 L CB -1.032 41.050 42.059 0.039 0.000 0.899 33 L HN 0.748 nan 8.230 nan 0.000 0.433 34 E N -0.178 120.094 120.200 0.120 0.000 2.085 34 E HA -0.145 4.206 4.350 0.001 0.000 0.194 34 E C 2.153 178.825 176.600 0.121 0.000 0.994 34 E CA 1.381 57.873 56.400 0.152 0.000 0.801 34 E CB -0.815 29.056 29.700 0.285 0.000 0.743 34 E HN 0.618 nan 8.360 nan 0.000 0.453 35 G N 0.431 109.292 108.800 0.102 0.000 2.408 35 G HA2 -0.199 3.762 3.960 0.001 0.000 0.217 35 G HA3 -0.199 3.762 3.960 0.001 0.000 0.217 35 G C 1.611 176.539 174.900 0.045 0.000 1.150 35 G CA 0.592 45.735 45.100 0.071 0.000 0.776 35 G HN 0.150 nan 8.290 nan 0.000 0.542 36 I N 0.340 120.934 120.570 0.040 0.000 2.163 36 I HA -0.154 4.016 4.170 0.001 0.000 0.243 36 I C 2.707 178.840 176.117 0.026 0.000 1.085 36 I CA 0.809 62.123 61.300 0.024 0.000 1.347 36 I CB -0.167 37.845 38.000 0.020 0.000 1.044 36 I HN 0.120 nan 8.210 nan 0.000 0.408 37 L N 0.224 121.469 121.223 0.035 0.000 2.056 37 L HA -0.179 4.161 4.340 0.001 0.000 0.207 37 L C 2.866 179.758 176.870 0.037 0.000 1.078 37 L CA 1.224 56.084 54.840 0.032 0.000 0.749 37 L CB -0.724 41.356 42.059 0.035 0.000 0.901 37 L HN 0.246 nan 8.230 nan 0.000 0.433 38 A N 0.471 123.321 122.820 0.050 0.000 1.917 38 A HA -0.229 4.091 4.320 0.001 0.000 0.219 38 A C 2.178 179.786 177.584 0.040 0.000 1.182 38 A CA 1.821 53.889 52.037 0.052 0.000 0.633 38 A CB -0.702 18.340 19.000 0.069 0.000 0.819 38 A HN 0.371 nan 8.150 nan 0.000 0.448 39 I N -0.114 120.475 120.570 0.031 0.000 2.202 39 I HA -0.208 3.962 4.170 0.001 0.000 0.242 39 I C 2.163 178.291 176.117 0.018 0.000 1.091 39 I CA 0.805 62.117 61.300 0.020 0.000 1.368 39 I CB -0.293 37.712 38.000 0.009 0.000 1.058 39 I HN 0.232 nan 8.210 nan 0.000 0.410 40 I N 0.784 121.364 120.570 0.016 0.000 2.208 40 I HA -0.281 3.890 4.170 0.001 0.000 0.245 40 I C 2.638 178.768 176.117 0.022 0.000 1.097 40 I CA 1.729 63.037 61.300 0.014 0.000 1.363 40 I CB -1.404 36.601 38.000 0.009 0.000 1.051 40 I HN 0.260 nan 8.210 nan 0.000 0.413 41 R N 0.500 121.016 120.500 0.027 0.000 2.066 41 R HA -0.051 4.290 4.340 0.001 0.000 0.232 41 R C 2.458 178.798 176.300 0.067 0.000 1.131 41 R CA 1.455 57.576 56.100 0.035 0.000 0.955 41 R CB -0.376 29.937 30.300 0.022 0.000 0.851 41 R HN 0.374 nan 8.270 nan 0.000 0.432 42 A N 1.167 124.024 122.820 0.063 0.000 1.883 42 A HA -0.164 4.157 4.320 0.001 0.000 0.217 42 A C 2.352 179.971 177.584 0.059 0.000 1.186 42 A CA 1.863 53.948 52.037 0.080 0.000 0.624 42 A CB -0.788 18.244 19.000 0.053 0.000 0.822 42 A HN 0.420 nan 8.150 nan 0.000 0.444 43 A N -0.449 122.389 122.820 0.030 0.000 1.902 43 A HA -0.168 4.153 4.320 0.001 0.000 0.217 43 A C 1.951 179.540 177.584 0.008 0.000 1.181 43 A CA 1.714 53.755 52.037 0.007 0.000 0.623 43 A CB -0.494 18.506 19.000 -0.000 0.000 0.818 43 A HN 0.650 nan 8.150 nan 0.000 0.443 44 E N -1.585 118.633 120.200 0.030 0.000 2.072 44 E HA -0.160 4.191 4.350 0.001 0.000 0.190 44 E C 1.976 178.617 176.600 0.069 0.000 0.982 44 E CA 0.818 57.237 56.400 0.032 0.000 0.803 44 E CB -0.344 29.374 29.700 0.030 0.000 0.755 44 E HN 0.856 nan 8.360 nan 0.000 0.453 45 H N 0.865 119.924 119.070 -0.017 0.000 2.319 45 H HA -0.076 4.481 4.556 0.001 0.000 0.299 45 H C 1.274 176.588 175.328 -0.023 0.000 1.092 45 H CA 1.049 57.088 56.048 -0.016 0.000 1.302 45 H CB 0.413 30.170 29.762 -0.009 0.000 1.373 45 H HN -0.109 nan 8.280 nan 0.000 0.497 46 K N 0.072 120.399 120.400 -0.120 0.000 2.444 46 K HA 0.040 4.361 4.320 0.001 0.000 0.193 46 K C 0.836 177.358 176.600 -0.130 0.000 1.024 46 K CA 0.759 56.931 56.287 -0.190 0.000 1.077 46 K CB 0.160 32.580 32.500 -0.133 0.000 0.833 46 K HN 0.445 nan 8.250 nan 0.000 0.517 47 R N 1.202 121.649 120.500 -0.087 0.000 3.264 47 R HA -0.160 4.181 4.340 0.001 0.000 0.251 47 R C 0.040 176.280 176.300 -0.099 0.000 0.971 47 R CA 1.059 57.109 56.100 -0.083 0.000 0.658 47 R CB -3.369 26.876 30.300 -0.091 0.000 1.095 47 R HN 0.295 nan 8.270 nan 0.000 0.443 48 S N 1.787 117.440 115.700 -0.077 0.000 2.526 48 S HA 0.838 5.308 4.470 0.001 0.000 0.293 48 S C -2.543 172.032 174.600 -0.041 0.000 1.092 48 S CA -1.091 57.065 58.200 -0.074 0.000 0.980 48 S CB 2.062 65.225 63.200 -0.062 0.000 1.048 48 S HN 0.518 nan 8.310 nan 0.000 0.483 49 P HA 0.430 nan 4.420 nan 0.000 0.271 49 P C -0.897 176.409 177.300 0.010 0.000 1.233 49 P CA -0.172 62.930 63.100 0.003 0.000 0.789 49 P CB 0.661 32.391 31.700 0.051 0.000 0.951 50 A N 1.104 123.923 122.820 -0.001 0.000 2.586 50 A HA 0.740 5.060 4.320 0.001 0.000 0.290 50 A C -1.281 176.294 177.584 -0.015 0.000 1.086 50 A CA -0.703 51.327 52.037 -0.012 0.000 0.665 50 A CB 1.226 20.220 19.000 -0.010 0.000 1.279 50 A HN 0.466 nan 8.150 nan 0.000 0.423 51 M N 0.851 120.436 119.600 -0.025 0.000 2.457 51 M HA 0.508 4.989 4.480 0.001 0.000 0.300 51 M C -1.241 175.060 176.300 0.002 0.000 1.141 51 M CA -0.199 55.098 55.300 -0.005 0.000 0.901 51 M CB 2.103 34.682 32.600 -0.035 0.000 1.687 51 M HN 0.559 nan 8.290 nan 0.000 0.449 52 I N 3.407 123.995 120.570 0.029 0.000 2.315 52 I HA 0.309 4.480 4.170 0.001 0.000 0.291 52 I C -1.079 175.067 176.117 0.048 0.000 1.006 52 I CA -0.755 60.554 61.300 0.015 0.000 1.265 52 I CB 1.014 39.020 38.000 0.010 0.000 1.387 52 I HN 0.393 nan 8.210 nan 0.000 0.475 53 L N 7.743 128.951 121.223 -0.024 0.000 2.295 53 L HA 0.524 4.864 4.340 0.001 0.000 0.285 53 L C -0.287 176.459 176.870 -0.208 0.000 1.035 53 L CA -0.051 54.758 54.840 -0.051 0.000 0.806 53 L CB 1.322 43.321 42.059 -0.100 0.000 1.214 53 L HN 0.419 nan 8.230 nan 0.000 0.426 54 L N 2.668 123.825 121.223 -0.109 0.000 2.330 54 L HA 0.580 4.920 4.340 0.001 0.000 0.271 54 L C -0.645 176.089 176.870 -0.227 0.000 1.013 54 L CA -0.629 54.125 54.840 -0.143 0.000 0.816 54 L CB 1.633 43.791 42.059 0.165 0.000 1.287 54 L HN 0.280 nan 8.230 nan 0.000 0.435 55 F N 1.010 121.023 119.950 0.105 0.000 2.380 55 F HA 0.383 4.910 4.527 0.001 0.000 0.319 55 F C -1.324 174.567 175.800 0.152 0.000 1.113 55 F CA -1.998 56.072 58.000 0.118 0.000 1.056 55 F CB -0.119 38.975 39.000 0.157 0.000 1.289 55 F HN 0.277 nan 8.300 nan 0.000 0.515 56 P HA -0.196 nan 4.420 nan 0.000 0.219 56 P C 1.598 179.049 177.300 0.252 0.000 1.146 56 P CA 1.365 64.585 63.100 0.200 0.000 0.808 56 P CB -0.125 31.655 31.700 0.134 0.000 0.779 57 W N 1.139 122.552 121.300 0.190 0.000 2.331 57 W HA -0.252 4.408 4.660 0.001 0.000 0.291 57 W C 2.149 178.811 176.519 0.238 0.000 1.214 57 W CA 2.216 59.678 57.345 0.195 0.000 1.228 57 W CB -0.823 28.764 29.460 0.211 0.000 1.135 57 W HN -0.097 nan 8.180 nan 0.000 0.537 58 A N 0.084 123.016 122.820 0.186 0.000 1.969 58 A HA -0.137 4.183 4.320 0.001 0.000 0.218 58 A C 1.952 179.466 177.584 -0.117 0.000 1.169 58 A CA 1.878 53.878 52.037 -0.061 0.000 0.635 58 A CB -0.780 18.332 19.000 0.187 0.000 0.810 58 A HN 0.423 nan 8.150 nan 0.000 0.445 59 I N -1.071 119.492 120.570 -0.011 0.000 2.277 59 I HA -0.231 3.939 4.170 0.001 0.000 0.243 59 I C 2.684 178.749 176.117 -0.086 0.000 1.094 59 I CA 1.137 62.426 61.300 -0.017 0.000 1.393 59 I CB -0.442 37.593 38.000 0.058 0.000 1.078 59 I HN 0.328 nan 8.210 nan 0.000 0.417 60 Q N -0.159 119.593 119.800 -0.080 0.000 2.133 60 Q HA -0.294 4.046 4.340 0.001 0.000 0.208 60 Q C 2.120 178.031 176.000 -0.148 0.000 0.991 60 Q CA 2.459 58.216 55.803 -0.077 0.000 0.867 60 Q CB -0.326 28.410 28.738 -0.003 0.000 0.911 60 Q HN 0.591 nan 8.270 nan 0.000 0.417 61 Y N -1.016 118.970 120.300 -0.524 0.000 2.231 61 Y HA 0.138 4.689 4.550 0.001 0.000 0.294 61 Y C 1.366 177.068 175.900 -0.330 0.000 1.120 61 Y CA 1.209 58.980 58.100 -0.549 0.000 1.141 61 Y CB 0.127 37.880 38.460 -1.179 0.000 1.022 61 Y HN -0.016 nan 8.280 nan 0.000 0.523 62 A N -0.474 122.045 122.820 -0.502 0.000 2.589 62 A HA 0.276 4.596 4.320 0.001 0.000 0.283 62 A C 0.449 177.886 177.584 -0.244 0.000 1.187 62 A CA 0.308 52.053 52.037 -0.486 0.000 0.957 62 A CB -0.139 18.629 19.000 -0.387 0.000 1.175 62 A HN 0.530 nan 8.150 nan 0.000 0.532 63 D N 0.373 120.663 120.400 -0.183 0.000 4.072 63 D HA -0.287 4.354 4.640 0.001 0.000 0.146 63 D C 1.461 177.720 176.300 -0.069 0.000 0.777 63 D CA 2.733 56.672 54.000 -0.103 0.000 1.099 63 D CB -1.325 39.418 40.800 -0.095 0.000 0.497 63 D HN 0.778 nan 8.370 nan 0.000 0.483 64 S N 0.155 115.815 115.700 -0.065 0.000 2.556 64 S HA 0.239 4.710 4.470 0.001 0.000 0.216 64 S C 2.076 176.635 174.600 -0.069 0.000 0.970 64 S CA -0.138 58.030 58.200 -0.053 0.000 0.912 64 S CB 0.211 63.385 63.200 -0.043 0.000 0.790 64 S HN 0.397 nan 8.310 nan 0.000 0.504 65 L N 0.668 121.841 121.223 -0.083 0.000 1.994 65 L HA -0.032 4.309 4.340 0.001 0.000 0.208 65 L C 2.437 179.276 176.870 -0.051 0.000 1.071 65 L CA 1.554 56.350 54.840 -0.074 0.000 0.745 65 L CB -0.469 41.533 42.059 -0.095 0.000 0.892 65 L HN 0.388 nan 8.230 nan 0.000 0.431 66 L N -1.283 119.920 121.223 -0.035 0.000 2.109 66 L HA -0.176 4.165 4.340 0.001 0.000 0.207 66 L C 2.446 179.289 176.870 -0.044 0.000 1.086 66 L CA 0.567 55.407 54.840 -0.001 0.000 0.760 66 L CB -0.281 41.812 42.059 0.057 0.000 0.910 66 L HN 0.060 nan 8.230 nan 0.000 0.437 67 V N 0.299 120.166 119.914 -0.077 0.000 2.287 67 V HA -0.352 3.768 4.120 0.001 0.000 0.248 67 V C 3.221 179.199 176.094 -0.194 0.000 1.053 67 V CA 2.539 64.719 62.300 -0.201 0.000 1.027 67 V CB -1.135 30.553 31.823 -0.225 0.000 0.646 67 V HN 0.561 nan 8.190 nan 0.000 0.447 68 R N -0.109 120.316 120.500 -0.126 0.000 2.066 68 R HA -0.189 4.152 4.340 0.001 0.000 0.232 68 R C 2.279 178.532 176.300 -0.079 0.000 1.131 68 R CA 2.208 58.248 56.100 -0.101 0.000 0.955 68 R CB -1.933 28.323 30.300 -0.073 0.000 0.851 68 R HN 0.611 nan 8.270 nan 0.000 0.432 69 T N 0.639 115.157 114.554 -0.061 0.000 2.652 69 T HA -0.090 4.261 4.350 0.001 0.000 0.267 69 T C 2.391 177.063 174.700 -0.046 0.000 1.039 69 T CA 1.874 63.949 62.100 -0.042 0.000 1.153 69 T CB -0.579 68.276 68.868 -0.022 0.000 0.863 69 T HN 0.678 nan 8.240 nan 0.000 0.428 70 A N 1.346 124.131 122.820 -0.058 0.000 1.898 70 A HA 0.226 4.547 4.320 0.001 0.000 0.216 70 A C 2.651 180.189 177.584 -0.077 0.000 1.181 70 A CA 1.755 53.757 52.037 -0.059 0.000 0.620 70 A CB -1.085 17.878 19.000 -0.062 0.000 0.819 70 A HN 0.512 nan 8.150 nan 0.000 0.442 71 A N -0.761 121.988 122.820 -0.119 0.000 1.933 71 A HA -0.085 4.235 4.320 0.001 0.000 0.218 71 A C 2.486 180.029 177.584 -0.068 0.000 1.175 71 A CA 2.160 54.128 52.037 -0.115 0.000 0.628 71 A CB -0.877 18.029 19.000 -0.157 0.000 0.814 71 A HN 0.586 nan 8.150 nan 0.000 0.444 72 S N -0.308 115.356 115.700 -0.061 0.000 2.355 72 S HA -0.011 4.460 4.470 0.001 0.000 0.222 72 S C 2.238 176.819 174.600 -0.031 0.000 1.031 72 S CA 1.542 59.717 58.200 -0.042 0.000 0.993 72 S CB -0.564 62.612 63.200 -0.039 0.000 0.859 72 S HN 0.869 nan 8.310 nan 0.000 0.453 73 A N 0.616 123.418 122.820 -0.029 0.000 1.917 73 A HA -0.173 4.147 4.320 0.001 0.000 0.219 73 A C 2.551 180.125 177.584 -0.017 0.000 1.182 73 A CA 1.927 53.953 52.037 -0.019 0.000 0.633 73 A CB -1.631 17.361 19.000 -0.014 0.000 0.819 73 A HN 0.733 nan 8.150 nan 0.000 0.448 74 C N -1.001 118.286 119.300 -0.021 0.000 2.413 74 C HA -0.106 4.354 4.460 0.001 0.000 0.277 74 C C 2.897 177.879 174.990 -0.013 0.000 1.228 74 C CA 1.139 60.148 59.018 -0.014 0.000 1.731 74 C CB -1.193 26.538 27.740 -0.014 0.000 2.042 74 C HN 0.566 nan 8.230 nan 0.000 0.468 75 R N 1.235 121.724 120.500 -0.017 0.000 2.091 75 R HA -0.092 4.248 4.340 0.001 0.000 0.238 75 R C 2.153 178.445 176.300 -0.014 0.000 1.136 75 R CA 1.785 57.876 56.100 -0.015 0.000 0.959 75 R CB -1.275 29.014 30.300 -0.019 0.000 0.856 75 R HN 0.586 nan 8.270 nan 0.000 0.437 76 A N 0.834 123.646 122.820 -0.014 0.000 2.208 76 A HA 0.299 4.619 4.320 0.001 0.000 0.209 76 A C 1.040 178.618 177.584 -0.011 0.000 1.161 76 A CA 0.524 52.553 52.037 -0.012 0.000 0.782 76 A CB -0.157 18.835 19.000 -0.012 0.000 0.816 76 A HN 0.288 nan 8.150 nan 0.000 0.477 77 A N 0.339 123.153 122.820 -0.011 0.000 2.386 77 A HA 0.430 4.751 4.320 0.001 0.000 0.248 77 A C 1.289 178.865 177.584 -0.013 0.000 1.082 77 A CA 0.369 52.400 52.037 -0.010 0.000 0.789 77 A CB 0.143 19.137 19.000 -0.009 0.000 1.025 77 A HN 0.951 nan 8.150 nan 0.000 0.490 78 S N 0.072 115.764 115.700 -0.013 0.000 2.634 78 S HA 0.338 4.809 4.470 0.001 0.000 0.221 78 S C 0.311 174.894 174.600 -0.027 0.000 0.952 78 S CA 0.333 58.523 58.200 -0.018 0.000 0.930 78 S CB -1.357 61.835 63.200 -0.014 0.000 0.780 78 S HN 1.745 nan 8.310 nan 0.000 0.498 79 V N -3.533 116.365 119.914 -0.028 0.000 3.130 79 V HA 0.741 4.861 4.120 0.001 0.000 0.310 79 V C -3.422 172.650 176.094 -0.037 0.000 1.158 79 V CA -3.018 59.258 62.300 -0.041 0.000 1.029 79 V CB 1.080 32.879 31.823 -0.040 0.000 1.057 79 V HN -0.089 nan 8.190 nan 0.000 0.436 80 P HA 0.542 nan 4.420 nan 0.000 0.276 80 P C -0.879 176.412 177.300 -0.016 0.000 1.264 80 P CA 0.379 63.458 63.100 -0.034 0.000 0.769 80 P CB 0.056 31.723 31.700 -0.054 0.000 0.840 81 I N 2.662 123.229 120.570 -0.005 0.000 2.534 81 I HA 0.414 4.584 4.170 0.001 0.000 0.288 81 I C 0.420 176.550 176.117 0.021 0.000 1.077 81 I CA -0.547 60.756 61.300 0.005 0.000 1.051 81 I CB 2.531 40.531 38.000 0.001 0.000 1.234 81 I HN 0.258 nan 8.210 nan 0.000 0.425 82 T N 2.852 117.431 114.554 0.042 0.000 2.910 82 T HA 0.759 5.109 4.350 0.001 0.000 0.287 82 T C -0.999 173.760 174.700 0.099 0.000 1.050 82 T CA -0.835 61.309 62.100 0.073 0.000 1.011 82 T CB 2.205 71.142 68.868 0.115 0.000 1.195 82 T HN 0.324 nan 8.240 nan 0.000 0.540 83 L N 1.470 122.773 121.223 0.133 0.000 2.322 83 L HA 0.711 5.052 4.340 0.001 0.000 0.281 83 L C -1.208 175.908 176.870 0.409 0.000 1.014 83 L CA -0.430 54.515 54.840 0.175 0.000 0.815 83 L CB 1.262 43.322 42.059 0.001 0.000 1.247 83 L HN 1.012 nan 8.230 nan 0.000 0.421 84 H N 3.818 123.079 119.070 0.318 0.000 2.667 84 H HA 0.527 5.083 4.556 0.001 0.000 0.353 84 H C -1.471 173.961 175.328 0.173 0.000 1.072 84 H CA -0.680 55.532 56.048 0.273 0.000 1.214 84 H CB 1.578 31.447 29.762 0.178 0.000 1.600 84 H HN 0.656 nan 8.280 nan 0.000 0.527 85 L N 4.655 125.545 121.223 -0.556 0.000 2.325 85 L HA 0.256 4.597 4.340 0.001 0.000 0.284 85 L C -0.424 176.071 176.870 -0.625 0.000 1.089 85 L CA -0.021 54.378 54.840 -0.734 0.000 0.836 85 L CB 0.063 41.420 42.059 -1.170 0.000 1.184 85 L HN 0.708 nan 8.230 nan 0.000 0.444 86 D N 3.464 123.697 120.400 -0.279 0.000 2.283 86 D HA 0.186 4.827 4.640 0.001 0.000 0.248 86 D C 0.142 176.483 176.300 0.067 0.000 1.072 86 D CA 0.339 54.281 54.000 -0.096 0.000 0.929 86 D CB 0.497 41.333 40.800 0.060 0.000 1.182 86 D HN 0.566 nan 8.370 nan 0.000 0.433 87 H N 0.299 119.474 119.070 0.176 0.000 2.626 87 H HA -0.175 4.381 4.556 0.001 0.000 0.317 87 H C -0.570 174.777 175.328 0.031 0.000 1.140 87 H CA 0.804 56.916 56.048 0.106 0.000 1.134 87 H CB -1.721 28.099 29.762 0.097 0.000 1.486 87 H HN 0.396 nan 8.280 nan 0.000 0.417 88 A N 1.358 124.198 122.820 0.034 0.000 2.410 88 A HA 0.260 4.580 4.320 0.001 0.000 0.292 88 A C 1.111 178.702 177.584 0.012 0.000 1.232 88 A CA -0.218 51.817 52.037 -0.003 0.000 0.893 88 A CB 0.257 19.206 19.000 -0.086 0.000 1.131 88 A HN 0.533 nan 8.150 nan 0.000 0.530 89 Q N 1.035 120.834 119.800 -0.002 0.000 2.172 89 Q HA 0.127 4.468 4.340 0.001 0.000 0.217 89 Q C -0.764 175.261 176.000 0.041 0.000 0.832 89 Q CA -0.087 55.700 55.803 -0.027 0.000 1.010 89 Q CB 0.831 29.443 28.738 -0.210 0.000 1.133 89 Q HN 0.767 nan 8.270 nan 0.000 0.489 90 D N -0.053 120.374 120.400 0.046 0.000 2.686 90 D HA 0.187 4.827 4.640 0.001 0.000 0.249 90 D C -2.245 174.064 176.300 0.016 0.000 1.260 90 D CA -2.033 52.004 54.000 0.061 0.000 0.910 90 D CB 2.167 42.985 40.800 0.031 0.000 1.323 90 D HN -0.248 nan 8.370 nan 0.000 0.561 91 P HA -0.157 nan 4.420 nan 0.000 0.216 91 P C 1.197 178.432 177.300 -0.109 0.000 1.154 91 P CA 2.233 65.292 63.100 -0.067 0.000 0.865 91 P CB 0.359 32.007 31.700 -0.088 0.000 0.789 92 E N -0.607 119.547 120.200 -0.077 0.000 2.077 92 E HA -0.205 4.145 4.350 0.001 0.000 0.193 92 E C 1.799 178.356 176.600 -0.071 0.000 0.989 92 E CA 1.574 57.925 56.400 -0.081 0.000 0.800 92 E CB -1.690 27.984 29.700 -0.044 0.000 0.746 92 E HN 0.185 nan 8.360 nan 0.000 0.452 93 I N 0.342 120.884 120.570 -0.045 0.000 2.394 93 I HA -0.075 4.096 4.170 0.001 0.000 0.251 93 I C 2.456 178.539 176.117 -0.057 0.000 1.136 93 I CA 0.686 61.966 61.300 -0.034 0.000 1.425 93 I CB -0.053 37.940 38.000 -0.013 0.000 1.079 93 I HN 0.300 nan 8.210 nan 0.000 0.425 94 I N 0.151 120.672 120.570 -0.082 0.000 2.202 94 I HA -0.303 3.868 4.170 0.001 0.000 0.242 94 I C 2.311 178.374 176.117 -0.091 0.000 1.091 94 I CA 1.409 62.651 61.300 -0.097 0.000 1.368 94 I CB -0.333 37.611 38.000 -0.093 0.000 1.058 94 I HN 0.128 nan 8.210 nan 0.000 0.410 95 K N 0.280 120.562 120.400 -0.196 0.000 2.097 95 K HA -0.192 4.129 4.320 0.001 0.000 0.206 95 K C 2.248 178.848 176.600 -0.001 0.000 1.049 95 K CA 1.124 57.245 56.287 -0.276 0.000 0.933 95 K CB -0.233 31.901 32.500 -0.610 0.000 0.717 95 K HN 0.196 nan 8.250 nan 0.000 0.442 96 R N 0.931 121.420 120.500 -0.020 0.000 2.081 96 R HA -0.125 4.216 4.340 0.001 0.000 0.235 96 R C 2.230 178.576 176.300 0.077 0.000 1.131 96 R CA 1.489 57.609 56.100 0.033 0.000 0.960 96 R CB -0.245 30.063 30.300 0.013 0.000 0.856 96 R HN 0.215 nan 8.270 nan 0.000 0.436 97 A N 0.714 123.572 122.820 0.064 0.000 1.902 97 A HA -0.082 4.238 4.320 0.001 0.000 0.217 97 A C 2.329 180.027 177.584 0.191 0.000 1.181 97 A CA 1.657 53.774 52.037 0.133 0.000 0.623 97 A CB -0.687 18.291 19.000 -0.036 0.000 0.818 97 A HN 0.539 nan 8.150 nan 0.000 0.443 98 A N -0.177 122.736 122.820 0.155 0.000 1.969 98 A HA -0.118 4.203 4.320 0.001 0.000 0.218 98 A C 1.611 179.305 177.584 0.182 0.000 1.169 98 A CA 1.680 53.835 52.037 0.196 0.000 0.635 98 A CB -0.468 18.701 19.000 0.282 0.000 0.810 98 A HN 0.436 nan 8.150 nan 0.000 0.445 99 D N 0.099 120.614 120.400 0.193 0.000 2.264 99 D HA -0.066 4.574 4.640 0.001 0.000 0.208 99 D C 1.726 178.078 176.300 0.087 0.000 0.966 99 D CA 0.561 54.640 54.000 0.133 0.000 0.864 99 D CB -0.270 40.613 40.800 0.137 0.000 0.933 99 D HN 0.470 nan 8.370 nan 0.000 0.499 100 L N 0.588 121.873 121.223 0.103 0.000 2.187 100 L HA -0.111 4.230 4.340 0.001 0.000 0.213 100 L C 1.301 178.195 176.870 0.040 0.000 1.100 100 L CA 0.585 55.467 54.840 0.070 0.000 0.765 100 L CB -0.291 41.822 42.059 0.089 0.000 0.904 100 L HN 0.003 nan 8.230 nan 0.000 0.437 109 G N 0.464 109.206 108.800 -0.097 0.000 3.340 109 G HA2 0.657 4.617 3.960 0.001 0.000 0.176 109 G HA3 0.657 4.617 3.960 0.001 0.000 0.176 109 G C -1.061 173.690 174.900 -0.249 0.000 1.103 109 G CA -0.669 44.319 45.100 -0.185 0.000 0.779 109 G HN 0.199 nan 8.290 nan 0.000 0.673 110 F N 1.487 121.445 119.950 0.014 0.000 2.399 110 F HA 0.301 4.828 4.527 0.001 0.000 0.342 110 F C 1.363 177.184 175.800 0.034 0.000 1.106 110 F CA -0.338 57.676 58.000 0.023 0.000 1.196 110 F CB 1.450 40.455 39.000 0.008 0.000 1.163 110 F HN 0.283 nan 8.300 nan 0.000 0.547 111 D N 0.346 120.888 120.400 0.235 0.000 2.249 111 D HA -0.015 4.626 4.640 0.001 0.000 0.205 111 D C 0.288 176.696 176.300 0.181 0.000 0.962 111 D CA 0.914 55.020 54.000 0.177 0.000 0.860 111 D CB 0.298 41.198 40.800 0.166 0.000 0.955 111 D HN 0.442 nan 8.370 nan 0.000 0.505 112 S N -0.429 115.427 115.700 0.260 0.000 2.570 112 S HA 0.667 5.138 4.470 0.001 0.000 0.270 112 S C -0.901 173.748 174.600 0.080 0.000 1.149 112 S CA -0.926 57.385 58.200 0.185 0.000 0.837 112 S CB 2.212 65.593 63.200 0.302 0.000 1.124 112 S HN 0.011 nan 8.310 nan 0.000 0.465 113 I N 1.481 122.004 120.570 -0.079 0.000 2.656 113 I HA 0.371 4.542 4.170 0.001 0.000 0.292 113 I C -0.802 175.189 176.117 -0.209 0.000 1.144 113 I CA -0.719 60.392 61.300 -0.315 0.000 1.038 113 I CB 2.374 40.234 38.000 -0.234 0.000 1.244 113 I HN 0.741 nan 8.210 nan 0.000 0.420 114 M N 6.637 126.045 119.600 -0.319 0.000 2.108 114 M HA 0.321 4.801 4.480 0.001 0.000 0.347 114 M C -1.136 175.135 176.300 -0.048 0.000 1.326 114 M CA -0.482 54.783 55.300 -0.058 0.000 1.126 114 M CB 0.663 33.263 32.600 -0.000 0.000 1.606 114 M HN 0.336 nan 8.290 nan 0.000 0.462 115 V N 5.258 125.177 119.914 0.008 0.000 2.326 115 V HA 0.077 4.198 4.120 0.001 0.000 0.249 115 V C -0.039 176.100 176.094 0.074 0.000 1.114 115 V CA -0.192 62.127 62.300 0.032 0.000 1.028 115 V CB -0.133 31.720 31.823 0.050 0.000 1.170 115 V HN 0.685 nan 8.190 nan 0.000 0.494 116 D N 5.620 126.063 120.400 0.071 0.000 2.500 116 D HA 0.247 4.888 4.640 0.001 0.000 0.219 116 D C 0.572 176.951 176.300 0.131 0.000 1.137 116 D CA -0.410 53.650 54.000 0.099 0.000 0.946 116 D CB 0.860 41.740 40.800 0.133 0.000 1.022 116 D HN 0.274 nan 8.370 nan 0.000 0.518 117 M N 1.902 121.620 119.600 0.196 0.000 2.637 117 M HA 0.020 4.501 4.480 0.001 0.000 0.286 117 M C 1.572 178.063 176.300 0.318 0.000 1.246 117 M CA 0.007 55.513 55.300 0.342 0.000 0.978 117 M CB -0.342 32.484 32.600 0.376 0.000 1.417 117 M HN 0.310 nan 8.290 nan 0.000 0.487 118 S N -1.285 114.533 115.700 0.197 0.000 2.481 118 S HA -0.082 4.389 4.470 0.001 0.000 0.231 118 S C 1.528 176.217 174.600 0.148 0.000 0.996 118 S CA 0.731 59.029 58.200 0.164 0.000 0.942 118 S CB -0.717 62.557 63.200 0.123 0.000 0.768 118 S HN 0.576 nan 8.310 nan 0.000 0.520 119 H N -0.309 118.670 119.070 -0.152 0.000 2.524 119 H HA 0.179 4.736 4.556 0.001 0.000 0.282 119 H C -0.173 174.934 175.328 -0.369 0.000 1.016 119 H CA 0.370 56.230 56.048 -0.314 0.000 1.270 119 H CB 0.044 29.523 29.762 -0.472 0.000 1.394 119 H HN 0.422 nan 8.280 nan 0.000 0.568 120 F N 0.918 120.958 119.950 0.149 0.000 2.368 120 F HA 0.101 4.629 4.527 0.001 0.000 0.315 120 F C 1.186 177.034 175.800 0.080 0.000 1.145 120 F CA -1.053 57.004 58.000 0.095 0.000 1.095 120 F CB 0.505 39.555 39.000 0.083 0.000 1.286 120 F HN -0.099 nan 8.300 nan 0.000 0.530 121 S N 0.413 116.276 115.700 0.272 0.000 2.569 121 S HA 0.028 4.498 4.470 0.001 0.000 0.274 121 S C 1.245 175.954 174.600 0.182 0.000 1.353 121 S CA -0.495 57.804 58.200 0.166 0.000 1.023 121 S CB 0.562 63.836 63.200 0.122 0.000 0.876 121 S HN 0.795 nan 8.310 nan 0.000 0.540 122 K N 1.156 121.646 120.400 0.150 0.000 2.059 122 K HA -0.250 4.070 4.320 0.001 0.000 0.212 122 K C 1.762 178.446 176.600 0.141 0.000 1.050 122 K CA 2.284 58.679 56.287 0.180 0.000 0.927 122 K CB -0.375 32.213 32.500 0.147 0.000 0.714 122 K HN 0.778 nan 8.250 nan 0.000 0.447 123 E N 0.318 120.565 120.200 0.079 0.000 2.106 123 E HA -0.184 4.167 4.350 0.001 0.000 0.192 123 E C 1.853 178.460 176.600 0.011 0.000 0.984 123 E CA 1.361 57.773 56.400 0.021 0.000 0.806 123 E CB -0.044 29.664 29.700 0.013 0.000 0.750 123 E HN 0.363 nan 8.360 nan 0.000 0.458 124 E N 0.774 121.001 120.200 0.045 0.000 2.072 124 E HA -0.196 4.155 4.350 0.001 0.000 0.191 124 E C 1.820 178.441 176.600 0.036 0.000 0.985 124 E CA 1.200 57.603 56.400 0.004 0.000 0.801 124 E CB -0.231 29.471 29.700 0.004 0.000 0.750 124 E HN 0.116 nan 8.360 nan 0.000 0.452 125 N N 0.405 119.213 118.700 0.180 0.000 2.061 125 N HA -0.187 4.553 4.740 0.001 0.000 0.193 125 N C 1.838 177.465 175.510 0.195 0.000 1.030 125 N CA 1.587 54.811 53.050 0.291 0.000 0.856 125 N CB -0.425 38.316 38.487 0.423 0.000 1.023 125 N HN 0.291 nan 8.380 nan 0.000 0.424 126 L N 0.324 121.545 121.223 -0.003 0.000 2.046 126 L HA -0.109 4.232 4.340 0.001 0.000 0.208 126 L C 2.847 179.621 176.870 -0.159 0.000 1.077 126 L CA 1.126 55.768 54.840 -0.329 0.000 0.747 126 L CB -0.390 41.410 42.059 -0.430 0.000 0.896 126 L HN 0.245 nan 8.230 nan 0.000 0.432 127 R N 0.398 120.842 120.500 -0.093 0.000 2.070 127 R HA -0.172 4.169 4.340 0.001 0.000 0.232 127 R C 2.362 178.624 176.300 -0.064 0.000 1.138 127 R CA 1.569 57.622 56.100 -0.079 0.000 0.936 127 R CB -0.299 29.956 30.300 -0.075 0.000 0.839 127 R HN 0.267 nan 8.270 nan 0.000 0.429 128 L N -0.113 121.072 121.223 -0.064 0.000 2.046 128 L HA -0.164 4.177 4.340 0.001 0.000 0.208 128 L C 2.529 179.398 176.870 -0.002 0.000 1.077 128 L CA 1.682 56.486 54.840 -0.061 0.000 0.747 128 L CB -0.596 41.398 42.059 -0.109 0.000 0.896 128 L HN 0.298 nan 8.230 nan 0.000 0.432 129 T N -0.771 113.814 114.554 0.052 0.000 2.684 129 T HA -0.263 4.088 4.350 0.001 0.000 0.267 129 T C 1.994 176.720 174.700 0.044 0.000 1.036 129 T CA 1.587 63.746 62.100 0.098 0.000 1.148 129 T CB -0.255 68.760 68.868 0.245 0.000 0.863 129 T HN 0.273 nan 8.240 nan 0.000 0.436 130 R N 1.204 121.700 120.500 -0.005 0.000 2.096 130 R HA -0.187 4.153 4.340 0.001 0.000 0.240 130 R C 2.535 178.837 176.300 0.003 0.000 1.139 130 R CA 2.151 58.241 56.100 -0.016 0.000 0.952 130 R CB -0.202 30.068 30.300 -0.049 0.000 0.854 130 R HN 0.705 nan 8.270 nan 0.000 0.436 131 E N 0.118 120.316 120.200 -0.002 0.000 2.152 131 E HA -0.157 4.194 4.350 0.001 0.000 0.192 131 E C 2.016 178.642 176.600 0.044 0.000 0.983 131 E CA 0.922 57.330 56.400 0.014 0.000 0.818 131 E CB -0.231 29.466 29.700 -0.004 0.000 0.758 131 E HN 0.420 nan 8.360 nan 0.000 0.467 132 L N 0.847 122.086 121.223 0.027 0.000 2.156 132 L HA -0.073 4.267 4.340 0.001 0.000 0.208 132 L C 2.493 179.409 176.870 0.076 0.000 1.095 132 L CA 0.314 55.178 54.840 0.039 0.000 0.770 132 L CB -0.115 41.943 42.059 -0.002 0.000 0.914 132 L HN 0.071 nan 8.230 nan 0.000 0.439 133 V N 0.234 120.179 119.914 0.052 0.000 2.343 133 V HA -0.313 3.808 4.120 0.001 0.000 0.247 133 V C 2.784 178.904 176.094 0.044 0.000 1.051 133 V CA 1.848 64.171 62.300 0.038 0.000 1.036 133 V CB -0.810 31.028 31.823 0.025 0.000 0.654 133 V HN 0.486 nan 8.190 nan 0.000 0.451 134 A N -1.018 121.833 122.820 0.051 0.000 1.883 134 A HA -0.309 4.011 4.320 0.001 0.000 0.217 134 A C 2.162 179.783 177.584 0.062 0.000 1.186 134 A CA 2.307 54.370 52.037 0.043 0.000 0.624 134 A CB -0.886 18.139 19.000 0.041 0.000 0.822 134 A HN 0.632 nan 8.150 nan 0.000 0.444 135 Y N -0.074 120.215 120.300 -0.018 0.000 2.181 135 Y HA -0.300 4.251 4.550 0.001 0.000 0.288 135 Y C 2.682 178.573 175.900 -0.015 0.000 1.146 135 Y CA 1.814 59.905 58.100 -0.016 0.000 1.164 135 Y CB -0.435 38.016 38.460 -0.015 0.000 0.982 135 Y HN 0.417 nan 8.280 nan 0.000 0.515 136 C N 0.295 119.705 119.300 0.183 0.000 2.453 136 C HA -0.156 4.304 4.460 0.001 0.000 0.277 136 C C 2.451 177.444 174.990 0.005 0.000 1.262 136 C CA 1.206 60.280 59.018 0.093 0.000 1.718 136 C CB -1.286 26.490 27.740 0.059 0.000 2.031 136 C HN 0.605 nan 8.230 nan 0.000 0.480 137 N N 1.633 120.328 118.700 -0.008 0.000 2.069 137 N HA -0.094 4.647 4.740 0.001 0.000 0.191 137 N C 1.862 177.343 175.510 -0.048 0.000 1.031 137 N CA 1.760 54.792 53.050 -0.030 0.000 0.852 137 N CB -0.760 37.712 38.487 -0.026 0.000 1.018 137 N HN 0.503 nan 8.380 nan 0.000 0.423 138 A N 0.622 123.397 122.820 -0.074 0.000 2.093 138 A HA -0.154 4.167 4.320 0.001 0.000 0.222 138 A C 1.818 179.336 177.584 -0.110 0.000 1.162 138 A CA 1.546 53.517 52.037 -0.110 0.000 0.655 138 A CB -0.336 18.555 19.000 -0.182 0.000 0.805 138 A HN 0.315 nan 8.150 nan 0.000 0.461 139 R N -2.181 118.261 120.500 -0.096 0.000 2.546 139 R HA 0.342 4.682 4.340 0.001 0.000 0.320 139 R C 1.038 177.323 176.300 -0.026 0.000 1.021 139 R CA 0.517 56.576 56.100 -0.069 0.000 1.088 139 R CB 0.274 30.530 30.300 -0.074 0.000 1.278 139 R HN 0.639 nan 8.270 nan 0.000 0.557 140 G N 1.181 109.967 108.800 -0.025 0.000 2.143 140 G HA2 -0.266 3.694 3.960 0.001 0.000 0.249 140 G HA3 -0.266 3.694 3.960 0.001 0.000 0.249 140 G C 0.081 174.980 174.900 -0.001 0.000 0.981 140 G CA -0.237 44.857 45.100 -0.010 0.000 0.665 140 G HN 0.253 nan 8.290 nan 0.000 0.528 141 I N 1.422 121.990 120.570 -0.004 0.000 2.336 141 I HA 0.607 4.778 4.170 0.001 0.000 0.292 141 I C 0.923 177.008 176.117 -0.054 0.000 0.991 141 I CA -0.519 60.782 61.300 0.002 0.000 1.227 141 I CB 1.636 39.658 38.000 0.036 0.000 1.366 141 I HN 0.267 nan 8.210 nan 0.000 0.466 142 A N 4.750 127.509 122.820 -0.103 0.000 2.313 142 A HA 0.701 5.021 4.320 0.001 0.000 0.261 142 A C 0.200 177.595 177.584 -0.315 0.000 1.090 142 A CA -0.117 51.760 52.037 -0.266 0.000 0.807 142 A CB 0.438 19.194 19.000 -0.407 0.000 1.055 142 A HN 0.756 nan 8.150 nan 0.000 0.492 143 T N -1.338 112.961 114.554 -0.426 0.000 2.900 143 T HA 0.675 5.026 4.350 0.001 0.000 0.303 143 T C -0.915 173.646 174.700 -0.233 0.000 1.142 143 T CA -0.687 61.268 62.100 -0.242 0.000 1.007 143 T CB 1.716 70.523 68.868 -0.102 0.000 1.156 143 T HN 0.801 nan 8.240 nan 0.000 0.490 144 E N 0.522 120.733 120.200 0.018 0.000 2.266 144 E HA 0.686 5.037 4.350 0.001 0.000 0.268 144 E C -1.328 175.355 176.600 0.138 0.000 0.879 144 E CA -1.124 55.391 56.400 0.191 0.000 0.762 144 E CB 1.921 31.892 29.700 0.451 0.000 1.199 144 E HN 1.067 nan 8.360 nan 0.000 0.422 145 A N 3.237 126.131 122.820 0.123 0.000 2.527 145 A HA 0.505 4.825 4.320 0.001 0.000 0.293 145 A C -1.257 176.288 177.584 -0.066 0.000 1.117 145 A CA -0.700 51.370 52.037 0.055 0.000 0.723 145 A CB 1.803 20.881 19.000 0.130 0.000 1.313 145 A HN 0.688 nan 8.150 nan 0.000 0.411 146 E N 1.435 121.528 120.200 -0.179 0.000 2.149 146 E HA 0.410 4.760 4.350 0.001 0.000 0.255 146 E C -2.407 173.880 176.600 -0.521 0.000 0.888 146 E CA -2.048 54.209 56.400 -0.238 0.000 0.742 146 E CB 1.201 30.838 29.700 -0.105 0.000 1.164 146 E HN 0.311 nan 8.360 nan 0.000 0.422 147 P HA 0.231 nan 4.420 nan 0.000 0.220 147 P C -0.189 176.970 177.300 -0.235 0.000 1.806 147 P CA 0.192 62.828 63.100 -0.774 0.000 0.976 147 P CB 0.534 31.957 31.700 -0.462 0.000 1.952 148 G N 0.201 108.907 108.800 -0.156 0.000 2.360 148 G HA2 0.277 4.238 3.960 0.001 0.000 0.276 148 G HA3 0.277 4.238 3.960 0.001 0.000 0.276 148 G C -1.791 173.094 174.900 -0.026 0.000 1.256 148 G CA -0.801 44.277 45.100 -0.037 0.000 0.890 148 G HN 0.255 nan 8.290 nan 0.000 0.486 149 R N 0.244 120.730 120.500 -0.023 0.000 2.575 149 R HA 0.489 4.830 4.340 0.001 0.000 0.292 149 R C -0.638 175.626 176.300 -0.061 0.000 1.246 149 R CA -0.671 55.407 56.100 -0.036 0.000 0.973 149 R CB 0.623 30.891 30.300 -0.055 0.000 1.187 149 R HN 0.479 nan 8.270 nan 0.000 0.478 150 I N 3.464 123.994 120.570 -0.067 0.000 2.618 150 I HA 0.021 4.192 4.170 0.001 0.000 0.284 150 I C 0.670 176.728 176.117 -0.099 0.000 1.146 150 I CA 0.475 61.699 61.300 -0.126 0.000 1.425 150 I CB 0.803 38.658 38.000 -0.243 0.000 1.383 150 I HN 0.442 nan 8.210 nan 0.000 0.562 151 E N 3.959 124.079 120.200 -0.133 0.000 2.318 151 E HA 0.631 4.982 4.350 0.001 0.000 0.265 151 E C 0.237 176.786 176.600 -0.084 0.000 1.069 151 E CA -0.313 56.017 56.400 -0.117 0.000 0.893 151 E CB 1.390 31.012 29.700 -0.131 0.000 1.076 151 E HN 0.850 nan 8.360 nan 0.000 0.414 152 G N -0.379 108.380 108.800 -0.069 0.000 2.541 152 G HA2 0.234 4.194 3.960 0.001 0.000 0.686 152 G HA3 0.234 4.194 3.960 0.001 0.000 0.686 152 G C -0.520 174.361 174.900 -0.033 0.000 1.286 152 G CA -0.726 44.343 45.100 -0.052 0.000 0.894 152 G HN 0.761 nan 8.290 nan 0.000 0.575 153 G N -0.905 107.851 108.800 -0.073 0.000 2.605 153 G HA2 0.834 4.795 3.960 0.001 0.000 0.296 153 G HA3 0.834 4.795 3.960 0.001 0.000 0.296 153 G C -0.850 173.955 174.900 -0.158 0.000 1.304 153 G CA -0.114 44.902 45.100 -0.140 0.000 0.941 153 G HN 0.789 nan 8.290 nan 0.000 0.475 154 E N -0.710 119.346 120.200 -0.240 0.000 2.446 154 E HA 0.226 4.577 4.350 0.001 0.000 0.276 154 E C -1.549 174.903 176.600 -0.247 0.000 0.969 154 E CA -0.935 55.344 56.400 -0.202 0.000 0.800 154 E CB 2.346 31.936 29.700 -0.183 0.000 1.341 154 E HN 0.415 nan 8.360 nan 0.000 0.460 155 D N 0.004 120.290 120.400 -0.190 0.000 2.426 155 D HA 0.165 4.805 4.640 0.001 0.000 0.261 155 D C 0.772 176.893 176.300 -0.299 0.000 1.245 155 D CA 2.018 55.878 54.000 -0.234 0.000 0.917 155 D CB 0.002 40.637 40.800 -0.275 0.000 1.123 155 D HN 0.681 nan 8.370 nan 0.000 0.508 156 G N 2.237 110.814 108.800 -0.372 0.000 2.194 156 G HA2 -0.185 3.776 3.960 0.001 0.000 0.236 156 G HA3 -0.185 3.776 3.960 0.001 0.000 0.236 156 G C 0.001 174.497 174.900 -0.673 0.000 0.987 156 G CA 0.127 44.934 45.100 -0.489 0.000 0.635 156 G HN 0.613 nan 8.290 nan 0.000 0.520 157 V N 1.788 121.343 119.914 -0.598 0.000 2.443 157 V HA 0.478 4.598 4.120 0.001 0.000 0.293 157 V C 0.539 176.438 176.094 -0.325 0.000 1.021 157 V CA -0.750 61.238 62.300 -0.520 0.000 0.848 157 V CB 1.722 33.105 31.823 -0.735 0.000 0.998 157 V HN 0.450 nan 8.190 nan 0.000 0.424 158 Q N 4.108 123.771 119.800 -0.229 0.000 2.315 158 Q HA 0.051 4.391 4.340 0.001 0.000 0.289 158 Q C 0.274 176.258 176.000 -0.028 0.000 1.044 158 Q CA -0.209 55.527 55.803 -0.111 0.000 0.920 158 Q CB 0.650 29.336 28.738 -0.086 0.000 1.214 158 Q HN 0.919 nan 8.270 nan 0.000 0.392 159 D N 2.324 122.700 120.400 -0.039 0.000 2.567 159 D HA -0.132 4.508 4.640 0.001 0.000 0.228 159 D C 0.171 176.452 176.300 -0.031 0.000 1.185 159 D CA 0.883 54.858 54.000 -0.040 0.000 0.874 159 D CB 0.465 41.234 40.800 -0.053 0.000 1.219 159 D HN 0.647 nan 8.370 nan 0.000 0.494 160 T N -2.332 112.148 114.554 -0.122 0.000 3.248 160 T HA 0.246 4.597 4.350 0.001 0.000 0.271 160 T C 0.562 175.161 174.700 -0.168 0.000 1.005 160 T CA -0.752 61.200 62.100 -0.247 0.000 0.902 160 T CB -0.293 68.408 68.868 -0.278 0.000 1.102 160 T HN 0.279 nan 8.240 nan 0.000 0.548 161 V N 3.029 122.875 119.914 -0.112 0.000 2.617 161 V HA 0.093 4.213 4.120 0.001 0.000 0.304 161 V C 0.736 176.779 176.094 -0.085 0.000 1.040 161 V CA 0.764 63.013 62.300 -0.085 0.000 1.149 161 V CB -0.170 31.616 31.823 -0.062 0.000 0.914 161 V HN 0.711 nan 8.190 nan 0.000 0.487 162 D N 1.749 122.105 120.400 -0.074 0.000 3.028 162 D HA -0.172 4.469 4.640 0.001 0.000 0.207 162 D C -0.365 175.887 176.300 -0.080 0.000 1.100 162 D CA 0.997 54.959 54.000 -0.064 0.000 0.995 162 D CB -0.941 39.829 40.800 -0.050 0.000 1.108 162 D HN 0.439 nan 8.370 nan 0.000 0.421 163 L N 0.635 121.791 121.223 -0.112 0.000 2.346 163 L HA 0.418 4.758 4.340 0.001 0.000 0.274 163 L C 0.751 177.554 176.870 -0.112 0.000 1.007 163 L CA -0.774 53.988 54.840 -0.130 0.000 0.818 163 L CB 2.034 43.960 42.059 -0.221 0.000 1.284 163 L HN -0.201 nan 8.230 nan 0.000 0.424 164 E N 0.791 120.940 120.200 -0.086 0.000 2.319 164 E HA 0.307 4.658 4.350 0.001 0.000 0.268 164 E C 0.128 176.682 176.600 -0.077 0.000 1.050 164 E CA -0.532 55.826 56.400 -0.069 0.000 0.878 164 E CB 1.265 30.938 29.700 -0.044 0.000 1.066 164 E HN 0.746 nan 8.360 nan 0.000 0.406 165 G N 0.638 109.396 108.800 -0.070 0.000 2.380 165 G HA2 0.270 4.230 3.960 0.001 0.000 0.242 165 G HA3 0.270 4.230 3.960 0.001 0.000 0.242 165 G C -0.523 174.351 174.900 -0.042 0.000 1.298 165 G CA -0.353 44.707 45.100 -0.066 0.000 0.878 165 G HN 0.249 nan 8.290 nan 0.000 0.542 166 V N 4.286 124.180 119.914 -0.034 0.000 2.380 166 V HA 0.239 4.360 4.120 0.001 0.000 0.286 166 V C 0.394 176.488 176.094 -0.000 0.000 1.015 166 V CA -0.635 61.660 62.300 -0.008 0.000 0.834 166 V CB 1.183 33.010 31.823 0.007 0.000 1.009 166 V HN 0.619 nan 8.190 nan 0.000 0.428 167 L N 3.506 124.735 121.223 0.010 0.000 2.456 167 L HA 0.274 4.614 4.340 0.001 0.000 0.272 167 L C 0.824 177.721 176.870 0.045 0.000 1.189 167 L CA 0.319 55.178 54.840 0.031 0.000 0.846 167 L CB 0.613 42.693 42.059 0.034 0.000 1.111 167 L HN 0.554 nan 8.230 nan 0.000 0.475 168 T N 1.302 115.895 114.554 0.064 0.000 2.832 168 T HA 0.301 4.651 4.350 0.001 0.000 0.296 168 T C 0.365 175.100 174.700 0.058 0.000 0.968 168 T CA -0.547 61.586 62.100 0.056 0.000 1.107 168 T CB 0.883 69.783 68.868 0.053 0.000 0.916 168 T HN 0.743 nan 8.240 nan 0.000 0.517 169 T N 1.435 116.023 114.554 0.057 0.000 2.943 169 T HA 0.414 4.765 4.350 0.001 0.000 0.284 169 T C -1.997 172.735 174.700 0.054 0.000 1.015 169 T CA -2.260 59.871 62.100 0.053 0.000 1.042 169 T CB 1.376 70.275 68.868 0.053 0.000 1.055 169 T HN 0.089 nan 8.240 nan 0.000 0.500 170 P HA -0.020 nan 4.420 nan 0.000 0.216 170 P C 1.785 179.120 177.300 0.059 0.000 1.150 170 P CA 1.913 65.040 63.100 0.044 0.000 0.843 170 P CB -0.196 31.523 31.700 0.032 0.000 0.787 171 E N 0.464 120.699 120.200 0.059 0.000 2.072 171 E HA -0.243 4.107 4.350 0.001 0.000 0.191 171 E C 2.000 178.656 176.600 0.094 0.000 0.985 171 E CA 1.568 58.006 56.400 0.063 0.000 0.801 171 E CB -1.528 28.202 29.700 0.050 0.000 0.750 171 E HN 0.463 nan 8.360 nan 0.000 0.452 172 E N 0.124 120.395 120.200 0.119 0.000 2.110 172 E HA -0.144 4.207 4.350 0.001 0.000 0.193 172 E C 2.374 179.145 176.600 0.285 0.000 0.988 172 E CA 1.213 57.735 56.400 0.203 0.000 0.804 172 E CB -0.113 29.711 29.700 0.207 0.000 0.745 172 E HN 0.449 nan 8.360 nan 0.000 0.458 173 S N 0.755 116.562 115.700 0.178 0.000 2.353 173 S HA -0.211 4.260 4.470 0.001 0.000 0.222 173 S C 1.742 176.450 174.600 0.180 0.000 1.035 173 S CA 1.521 59.821 58.200 0.166 0.000 1.025 173 S CB -0.323 62.931 63.200 0.090 0.000 0.902 173 S HN 0.344 nan 8.310 nan 0.000 0.440 174 E N 0.963 121.237 120.200 0.122 0.000 2.070 174 E HA -0.217 4.133 4.350 0.001 0.000 0.197 174 E C 2.181 178.833 176.600 0.087 0.000 1.004 174 E CA 1.482 57.936 56.400 0.090 0.000 0.805 174 E CB -0.204 29.532 29.700 0.060 0.000 0.744 174 E HN 0.592 nan 8.360 nan 0.000 0.451 175 E N -0.124 120.129 120.200 0.088 0.000 2.097 175 E HA -0.214 4.137 4.350 0.001 0.000 0.196 175 E C 1.913 178.487 176.600 -0.044 0.000 1.000 175 E CA 1.136 57.539 56.400 0.005 0.000 0.804 175 E CB -0.255 29.427 29.700 -0.030 0.000 0.740 175 E HN 0.263 nan 8.360 nan 0.000 0.454 176 F N 0.458 120.428 119.950 0.034 0.000 2.259 176 F HA -0.131 4.396 4.527 0.001 0.000 0.298 176 F C 2.329 178.149 175.800 0.034 0.000 1.088 176 F CA 0.526 58.549 58.000 0.038 0.000 1.358 176 F CB -0.168 38.862 39.000 0.050 0.000 1.040 176 F HN -0.147 nan 8.300 nan 0.000 0.505 177 V N -0.009 120.018 119.914 0.188 0.000 2.392 177 V HA -0.354 3.767 4.120 0.001 0.000 0.249 177 V C 2.504 178.635 176.094 0.062 0.000 1.059 177 V CA 1.853 64.222 62.300 0.114 0.000 1.051 177 V CB -1.208 30.669 31.823 0.091 0.000 0.658 177 V HN 0.369 nan 8.190 nan 0.000 0.455 178 A N 0.378 123.217 122.820 0.032 0.000 2.121 178 A HA -0.170 4.150 4.320 0.001 0.000 0.218 178 A C 2.344 179.920 177.584 -0.013 0.000 1.154 178 A CA 1.891 53.928 52.037 0.001 0.000 0.679 178 A CB -0.763 18.226 19.000 -0.019 0.000 0.795 178 A HN 0.668 nan 8.150 nan 0.000 0.458 179 T N -4.142 110.403 114.554 -0.014 0.000 3.072 179 T HA 0.317 4.667 4.350 0.001 0.000 0.266 179 T C 1.495 176.201 174.700 0.011 0.000 1.127 179 T CA 1.152 63.242 62.100 -0.017 0.000 1.107 179 T CB -0.269 68.591 68.868 -0.013 0.000 0.910 179 T HN 1.639 nan 8.240 nan 0.000 0.513 180 G N 2.205 111.018 108.800 0.022 0.000 2.141 180 G HA2 -0.241 3.720 3.960 0.001 0.000 0.242 180 G HA3 -0.241 3.720 3.960 0.001 0.000 0.242 180 G C 0.196 175.100 174.900 0.007 0.000 0.982 180 G CA -0.027 45.080 45.100 0.013 0.000 0.662 180 G HN 1.071 nan 8.290 nan 0.000 0.527 181 I N -1.971 118.621 120.570 0.036 0.000 3.045 181 I HA 0.271 4.441 4.170 0.001 0.000 0.288 181 I C 1.104 177.202 176.117 -0.032 0.000 1.238 181 I CA 0.763 62.071 61.300 0.012 0.000 1.396 181 I CB 0.228 38.282 38.000 0.091 0.000 1.355 181 I HN 0.026 nan 8.210 nan 0.000 0.601 182 N N 2.324 120.924 118.700 -0.166 0.000 2.439 182 N HA 0.150 4.890 4.740 0.001 0.000 0.176 182 N C -0.693 174.829 175.510 0.021 0.000 1.029 182 N CA 0.523 53.440 53.050 -0.222 0.000 0.886 182 N CB 0.111 38.223 38.487 -0.625 0.000 1.057 182 N HN 0.552 nan 8.380 nan 0.000 0.437 183 W N 0.882 122.221 121.300 0.065 0.000 2.864 183 W HA 0.592 5.253 4.660 0.001 0.000 0.343 183 W C -0.837 175.719 176.519 0.062 0.000 1.109 183 W CA -0.827 56.550 57.345 0.054 0.000 1.192 183 W CB 0.353 29.840 29.460 0.044 0.000 1.426 183 W HN -0.234 nan 8.180 nan 0.000 0.529 184 L N 2.205 123.596 121.223 0.280 0.000 2.365 184 L HA 0.693 5.033 4.340 0.001 0.000 0.273 184 L C 0.011 176.975 176.870 0.156 0.000 1.000 184 L CA -0.982 53.952 54.840 0.156 0.000 0.819 184 L CB 1.855 43.973 42.059 0.098 0.000 1.284 184 L HN 0.525 nan 8.230 nan 0.000 0.418 185 A N 5.109 128.003 122.820 0.122 0.000 2.412 185 A HA 0.648 4.969 4.320 0.001 0.000 0.334 185 A C -2.508 175.133 177.584 0.095 0.000 1.419 185 A CA -1.404 50.733 52.037 0.168 0.000 0.930 185 A CB -0.090 18.960 19.000 0.083 0.000 1.149 185 A HN 0.287 nan 8.150 nan 0.000 0.515 186 P HA 0.386 nan 4.420 nan 0.000 0.282 186 P C -0.335 177.125 177.300 0.268 0.000 1.249 186 P CA -0.171 63.019 63.100 0.149 0.000 0.806 186 P CB 1.495 33.252 31.700 0.095 0.000 0.984 187 A N 3.218 126.140 122.820 0.170 0.000 2.279 187 A HA 0.512 4.833 4.320 0.001 0.000 0.306 187 A C -0.235 177.486 177.584 0.228 0.000 1.300 187 A CA -0.428 51.686 52.037 0.127 0.000 0.925 187 A CB -0.980 18.032 19.000 0.020 0.000 1.152 187 A HN 0.579 nan 8.150 nan 0.000 0.544 188 F N 0.510 120.451 119.950 -0.015 0.000 2.802 188 F HA 0.559 5.087 4.527 0.001 0.000 0.346 188 F C 0.698 176.468 175.800 -0.050 0.000 1.229 188 F CA -0.283 57.698 58.000 -0.032 0.000 1.142 188 F CB 0.123 39.102 39.000 -0.034 0.000 1.146 188 F HN 0.951 nan 8.300 nan 0.000 0.510 189 G N 1.018 109.648 108.800 -0.283 0.000 2.253 189 G HA2 -0.247 3.713 3.960 0.001 0.000 0.209 189 G HA3 -0.247 3.713 3.960 0.001 0.000 0.209 189 G C -0.055 174.706 174.900 -0.231 0.000 0.997 189 G CA -0.196 44.754 45.100 -0.252 0.000 0.640 189 G HN 0.691 nan 8.290 nan 0.000 0.496 190 N N 0.537 118.994 118.700 -0.405 0.000 2.415 190 N HA 0.461 5.201 4.740 0.001 0.000 0.248 190 N C -0.378 175.026 175.510 -0.177 0.000 1.271 190 N CA 0.290 53.269 53.050 -0.118 0.000 0.913 190 N CB 1.714 40.108 38.487 -0.155 0.000 1.129 190 N HN 0.499 nan 8.380 nan 0.000 0.444 191 V N 0.153 119.904 119.914 -0.272 0.000 2.851 191 V HA 0.178 4.299 4.120 0.001 0.000 0.307 191 V C -0.700 175.123 176.094 -0.453 0.000 1.129 191 V CA -0.783 61.218 62.300 -0.498 0.000 0.932 191 V CB 1.492 32.846 31.823 -0.781 0.000 1.024 191 V HN 0.774 nan 8.190 nan 0.000 0.426 192 H N 2.329 121.272 119.070 -0.212 0.000 2.732 192 H HA 0.553 5.110 4.556 0.001 0.000 0.351 192 H C 0.874 176.084 175.328 -0.196 0.000 1.090 192 H CA 1.483 57.441 56.048 -0.150 0.000 1.431 192 H CB 1.097 30.782 29.762 -0.127 0.000 1.447 192 H HN 1.183 nan 8.280 nan 0.000 0.582 193 G N 2.359 111.169 108.800 0.016 0.000 2.593 193 G HA2 -0.312 3.649 3.960 0.001 0.000 0.237 193 G HA3 -0.312 3.649 3.960 0.001 0.000 0.237 193 G C -0.212 174.652 174.900 -0.060 0.000 1.312 193 G CA -0.387 44.697 45.100 -0.028 0.000 0.896 193 G HN 0.722 nan 8.290 nan 0.000 0.574 194 N N 0.471 119.150 118.700 -0.036 0.000 2.442 194 N HA 0.227 4.968 4.740 0.001 0.000 0.265 194 N C 1.268 176.762 175.510 -0.026 0.000 1.138 194 N CA 0.096 53.163 53.050 0.028 0.000 0.956 194 N CB 0.385 38.887 38.487 0.025 0.000 1.067 194 N HN 0.484 nan 8.380 nan 0.000 0.474 195 Y N 2.952 123.255 120.300 0.005 0.000 2.333 195 Y HA -0.065 4.486 4.550 0.001 0.000 0.290 195 Y C 1.938 177.834 175.900 -0.008 0.000 1.144 195 Y CA 1.263 59.362 58.100 -0.001 0.000 1.228 195 Y CB -0.276 38.193 38.460 0.014 0.000 0.985 195 Y HN 0.807 nan 8.280 nan 0.000 0.542 196 G N 0.186 109.062 108.800 0.128 0.000 2.750 196 G HA2 -0.258 3.702 3.960 0.001 0.000 0.228 196 G HA3 -0.258 3.702 3.960 0.001 0.000 0.228 196 G C -1.575 173.367 174.900 0.069 0.000 1.367 196 G CA -0.342 44.799 45.100 0.068 0.000 0.871 196 G HN 0.165 nan 8.290 nan 0.000 0.560 197 P HA -0.023 nan 4.420 nan 0.000 0.222 197 P C 1.928 179.245 177.300 0.028 0.000 1.147 197 P CA 2.617 65.734 63.100 0.028 0.000 0.790 197 P CB -0.285 31.424 31.700 0.016 0.000 0.780 198 R N 0.600 121.121 120.500 0.036 0.000 2.285 198 R HA 0.230 4.570 4.340 0.001 0.000 0.213 198 R C 1.472 177.794 176.300 0.038 0.000 1.068 198 R CA 1.186 57.306 56.100 0.032 0.000 1.004 198 R CB -1.674 28.646 30.300 0.033 0.000 0.873 198 R HN 0.452 nan 8.270 nan 0.000 0.467 199 G N -1.287 107.548 108.800 0.059 0.000 2.804 199 G HA2 -0.168 3.792 3.960 0.001 0.000 0.230 199 G HA3 -0.168 3.792 3.960 0.001 0.000 0.230 199 G C -0.042 174.852 174.900 -0.010 0.000 1.386 199 G CA -0.179 44.930 45.100 0.016 0.000 0.875 199 G HN 0.892 nan 8.290 nan 0.000 0.557 200 V N 1.927 121.707 119.914 -0.223 0.000 2.439 200 V HA 0.373 4.494 4.120 0.001 0.000 0.271 200 V C 0.088 176.053 176.094 -0.215 0.000 1.040 200 V CA 0.468 62.528 62.300 -0.401 0.000 1.002 200 V CB 1.270 32.733 31.823 -0.599 0.000 1.000 200 V HN 0.599 nan 8.190 nan 0.000 0.477 201 Q N 5.857 125.579 119.800 -0.130 0.000 2.674 201 Q HA 0.483 4.823 4.340 0.001 0.000 0.249 201 Q C -0.881 175.001 176.000 -0.197 0.000 1.011 201 Q CA -0.119 55.610 55.803 -0.123 0.000 0.734 201 Q CB 1.874 30.581 28.738 -0.052 0.000 1.201 201 Q HN 0.649 nan 8.270 nan 0.000 0.498 202 L N 0.785 121.797 121.223 -0.353 0.000 2.357 202 L HA 0.408 4.749 4.340 0.001 0.000 0.273 202 L C 0.532 177.157 176.870 -0.409 0.000 1.080 202 L CA -0.773 53.752 54.840 -0.525 0.000 0.803 202 L CB 0.962 42.503 42.059 -0.863 0.000 1.174 202 L HN 0.242 nan 8.230 nan 0.000 0.443 203 D N 1.039 121.349 120.400 -0.149 0.000 2.500 203 D HA 0.109 4.750 4.640 0.001 0.000 0.219 203 D C 0.548 176.899 176.300 0.086 0.000 1.137 203 D CA -0.221 53.783 54.000 0.006 0.000 0.946 203 D CB 0.440 41.282 40.800 0.070 0.000 1.022 203 D HN 0.302 nan 8.370 nan 0.000 0.518 204 Y N 1.478 121.869 120.300 0.153 0.000 2.293 204 Y HA -0.100 4.450 4.550 0.001 0.000 0.291 204 Y C 2.152 178.064 175.900 0.019 0.000 1.137 204 Y CA 0.880 59.030 58.100 0.083 0.000 1.202 204 Y CB 0.009 38.493 38.460 0.042 0.000 0.990 204 Y HN 0.405 nan 8.280 nan 0.000 0.537 205 E N 0.009 120.312 120.200 0.172 0.000 2.051 205 E HA -0.250 4.101 4.350 0.001 0.000 0.192 205 E C 2.309 178.941 176.600 0.052 0.000 0.991 205 E CA 1.103 57.558 56.400 0.091 0.000 0.799 205 E CB -0.191 29.554 29.700 0.074 0.000 0.748 205 E HN 0.347 nan 8.360 nan 0.000 0.449 206 R N 0.760 121.294 120.500 0.058 0.000 2.096 206 R HA -0.213 4.128 4.340 0.001 0.000 0.240 206 R C 2.443 178.728 176.300 -0.025 0.000 1.139 206 R CA 1.341 57.465 56.100 0.039 0.000 0.952 206 R CB -0.360 29.991 30.300 0.086 0.000 0.854 206 R HN 0.139 nan 8.270 nan 0.000 0.436 207 L N 1.216 122.378 121.223 -0.102 0.000 1.989 207 L HA -0.229 4.112 4.340 0.001 0.000 0.211 207 L C 2.436 179.219 176.870 -0.144 0.000 1.071 207 L CA 2.131 56.793 54.840 -0.295 0.000 0.749 207 L CB -0.813 40.905 42.059 -0.568 0.000 0.890 207 L HN 0.260 nan 8.230 nan 0.000 0.431 208 Q N -0.212 119.554 119.800 -0.056 0.000 2.084 208 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 208 Q C 2.395 178.381 176.000 -0.023 0.000 0.978 208 Q CA 1.782 57.568 55.803 -0.029 0.000 0.844 208 Q CB -0.231 28.506 28.738 -0.001 0.000 0.898 208 Q HN 0.458 nan 8.270 nan 0.000 0.426 209 R N -0.456 120.037 120.500 -0.013 0.000 2.091 209 R HA -0.126 4.215 4.340 0.001 0.000 0.238 209 R C 2.343 178.639 176.300 -0.007 0.000 1.136 209 R CA 1.750 57.849 56.100 -0.003 0.000 0.959 209 R CB -0.478 29.827 30.300 0.008 0.000 0.856 209 R HN 0.363 nan 8.270 nan 0.000 0.437 210 I N 0.702 121.258 120.570 -0.022 0.000 2.179 210 I HA -0.318 3.852 4.170 0.001 0.000 0.242 210 I C 2.252 178.357 176.117 -0.020 0.000 1.088 210 I CA 1.322 62.609 61.300 -0.021 0.000 1.357 210 I CB -0.432 37.540 38.000 -0.047 0.000 1.051 210 I HN 0.209 nan 8.210 nan 0.000 0.409 211 N N 0.995 119.672 118.700 -0.039 0.000 2.084 211 N HA -0.262 4.478 4.740 0.001 0.000 0.190 211 N C 1.779 177.281 175.510 -0.014 0.000 1.030 211 N CA 1.700 54.732 53.050 -0.031 0.000 0.849 211 N CB -0.109 38.352 38.487 -0.045 0.000 1.012 211 N HN 0.230 nan 8.380 nan 0.000 0.423 212 E N -0.283 119.910 120.200 -0.012 0.000 2.110 212 E HA -0.028 4.322 4.350 0.001 0.000 0.193 212 E C 1.715 178.317 176.600 0.003 0.000 0.988 212 E CA 1.430 57.828 56.400 -0.005 0.000 0.804 212 E CB -0.478 29.220 29.700 -0.003 0.000 0.745 212 E HN 0.459 nan 8.360 nan 0.000 0.458 213 A N -0.331 122.494 122.820 0.008 0.000 1.930 213 A HA -0.026 4.294 4.320 0.001 0.000 0.215 213 A C 2.130 179.728 177.584 0.023 0.000 1.176 213 A CA 1.746 53.793 52.037 0.017 0.000 0.632 213 A CB -0.095 18.918 19.000 0.023 0.000 0.819 213 A HN 0.391 nan 8.150 nan 0.000 0.445 214 V N -4.443 115.486 119.914 0.024 0.000 3.451 214 V HA 0.385 4.506 4.120 0.001 0.000 0.288 214 V C 1.876 177.990 176.094 0.033 0.000 1.502 214 V CA 0.830 63.151 62.300 0.036 0.000 1.026 214 V CB -0.541 31.314 31.823 0.053 0.000 0.840 214 V HN 0.339 nan 8.190 nan 0.000 0.437 215 G N 1.267 110.078 108.800 0.018 0.000 2.507 215 G HA2 -0.238 3.722 3.960 0.001 0.000 0.221 215 G HA3 -0.238 3.722 3.960 0.001 0.000 0.221 215 G C 1.262 176.171 174.900 0.015 0.000 1.119 215 G CA 1.398 46.504 45.100 0.011 0.000 0.751 215 G HN 0.668 nan 8.290 nan 0.000 0.574 216 E N -0.333 119.876 120.200 0.015 0.000 2.427 216 E HA 0.037 4.387 4.350 0.001 0.000 0.196 216 E C 2.484 179.102 176.600 0.030 0.000 1.028 216 E CA 0.168 56.577 56.400 0.015 0.000 0.864 216 E CB 0.098 29.803 29.700 0.008 0.000 0.813 216 E HN 0.421 nan 8.360 nan 0.000 0.514 217 R N 0.301 120.826 120.500 0.041 0.000 2.250 217 R HA 0.109 4.449 4.340 0.001 0.000 0.194 217 R C 0.683 177.030 176.300 0.078 0.000 0.927 217 R CA 0.301 56.432 56.100 0.053 0.000 1.052 217 R CB 1.014 31.342 30.300 0.048 0.000 1.055 217 R HN -0.004 nan 8.270 nan 0.000 0.537 218 V N -2.629 117.340 119.914 0.092 0.000 3.007 218 V HA 0.782 4.902 4.120 0.001 0.000 0.311 218 V C -0.124 176.058 176.094 0.147 0.000 1.120 218 V CA -1.174 61.213 62.300 0.145 0.000 0.980 218 V CB 1.652 33.565 31.823 0.150 0.000 1.033 218 V HN 0.094 nan 8.190 nan 0.000 0.429 219 G N 1.948 110.893 108.800 0.241 0.000 2.476 219 G HA2 0.597 4.558 3.960 0.001 0.000 0.269 219 G HA3 0.597 4.558 3.960 0.001 0.000 0.269 219 G C -0.787 174.155 174.900 0.071 0.000 1.195 219 G CA -0.753 44.404 45.100 0.095 0.000 0.843 219 G HN 0.859 nan 8.290 nan 0.000 0.545 220 L N 0.888 122.100 121.223 -0.018 0.000 2.329 220 L HA 0.519 4.859 4.340 0.001 0.000 0.279 220 L C -0.538 176.326 176.870 -0.010 0.000 1.014 220 L CA -1.019 53.827 54.840 0.011 0.000 0.814 220 L CB 2.247 44.297 42.059 -0.015 0.000 1.257 220 L HN 0.153 nan 8.230 nan 0.000 0.424 221 V N 3.854 123.812 119.914 0.073 0.000 2.487 221 V HA 0.334 4.455 4.120 0.001 0.000 0.298 221 V C -0.421 175.805 176.094 0.220 0.000 1.028 221 V CA -0.588 61.764 62.300 0.085 0.000 0.860 221 V CB 2.156 34.062 31.823 0.138 0.000 0.991 221 V HN 0.423 nan 8.190 nan 0.000 0.427 222 L N 5.732 127.057 121.223 0.169 0.000 2.265 222 L HA 0.529 4.869 4.340 0.001 0.000 0.288 222 L C -0.137 176.821 176.870 0.148 0.000 1.058 222 L CA 0.501 55.511 54.840 0.284 0.000 0.809 222 L CB 0.185 42.446 42.059 0.337 0.000 1.179 222 L HN 0.625 nan 8.230 nan 0.000 0.429 223 H N 3.424 122.606 119.070 0.186 0.000 2.616 223 H HA 0.431 4.987 4.556 0.001 0.000 0.353 223 H C 0.631 175.950 175.328 -0.014 0.000 1.170 223 H CA -0.094 56.035 56.048 0.133 0.000 1.212 223 H CB 1.871 31.727 29.762 0.157 0.000 1.653 223 H HN 0.798 nan 8.280 nan 0.000 0.537 224 G N 0.534 109.382 108.800 0.079 0.000 2.221 224 G HA2 -0.291 3.669 3.960 0.001 0.000 0.265 224 G HA3 -0.291 3.669 3.960 0.001 0.000 0.265 224 G C 0.796 175.451 174.900 -0.408 0.000 1.041 224 G CA 0.477 45.548 45.100 -0.048 0.000 0.807 224 G HN 0.761 nan 8.290 nan 0.000 0.502 225 A N -0.703 121.783 122.820 -0.558 0.000 2.275 225 A HA 0.321 4.642 4.320 0.001 0.000 0.212 225 A C 1.890 179.095 177.584 -0.633 0.000 1.201 225 A CA 1.339 52.639 52.037 -1.227 0.000 0.843 225 A CB -0.052 18.769 19.000 -0.299 0.000 0.873 225 A HN 0.369 nan 8.150 nan 0.000 0.492 226 D N 1.281 121.545 120.400 -0.226 0.000 2.126 226 D HA -0.147 4.494 4.640 0.001 0.000 0.190 226 D C -0.713 175.611 176.300 0.040 0.000 1.001 226 D CA 1.937 55.934 54.000 -0.005 0.000 0.841 226 D CB -0.960 39.875 40.800 0.057 0.000 0.949 226 D HN 0.437 nan 8.370 nan 0.000 0.446 227 P HA 0.060 nan 4.420 nan 0.000 0.257 227 P C -0.027 177.363 177.300 0.150 0.000 1.325 227 P CA -0.145 63.010 63.100 0.090 0.000 0.850 227 P CB -0.197 31.552 31.700 0.081 0.000 1.324 228 F N 1.815 121.644 119.950 -0.201 0.000 2.444 228 F HA 0.240 4.768 4.527 0.001 0.000 0.331 228 F C 1.784 177.358 175.800 -0.377 0.000 1.167 228 F CA -0.771 56.929 58.000 -0.500 0.000 1.262 228 F CB 0.016 38.358 39.000 -1.096 0.000 1.196 228 F HN -0.137 nan 8.300 nan 0.000 0.583 229 T N -1.602 112.827 114.554 -0.208 0.000 2.948 229 T HA 0.321 4.672 4.350 0.001 0.000 0.285 229 T C 1.055 175.800 174.700 0.075 0.000 1.019 229 T CA -0.842 61.248 62.100 -0.017 0.000 1.013 229 T CB 1.777 70.622 68.868 -0.040 0.000 1.117 229 T HN 0.597 nan 8.240 nan 0.000 0.533 230 K N 0.437 120.972 120.400 0.224 0.000 2.063 230 K HA -0.190 4.130 4.320 0.001 0.000 0.208 230 K C 1.885 178.591 176.600 0.178 0.000 1.048 230 K CA 1.939 58.404 56.287 0.298 0.000 0.928 230 K CB -0.304 32.302 32.500 0.176 0.000 0.713 230 K HN 0.684 nan 8.250 nan 0.000 0.442 231 E N 0.573 120.808 120.200 0.058 0.000 2.110 231 E HA -0.122 4.228 4.350 0.001 0.000 0.193 231 E C 1.905 178.479 176.600 -0.043 0.000 0.988 231 E CA 1.497 57.897 56.400 -0.000 0.000 0.804 231 E CB -0.098 29.582 29.700 -0.034 0.000 0.745 231 E HN 0.371 nan 8.360 nan 0.000 0.458 232 I N -0.053 120.449 120.570 -0.112 0.000 2.179 232 I HA -0.253 3.918 4.170 0.001 0.000 0.242 232 I C 1.649 177.737 176.117 -0.049 0.000 1.088 232 I CA 0.881 62.066 61.300 -0.191 0.000 1.357 232 I CB -0.222 37.458 38.000 -0.533 0.000 1.051 232 I HN 0.062 nan 8.210 nan 0.000 0.409 233 F N 1.264 121.272 119.950 0.096 0.000 2.095 233 F HA -0.228 4.300 4.527 0.001 0.000 0.298 233 F C 2.646 178.502 175.800 0.093 0.000 1.104 233 F CA 1.334 59.422 58.000 0.147 0.000 1.232 233 F CB -0.821 38.267 39.000 0.147 0.000 0.987 233 F HN 0.046 nan 8.300 nan 0.000 0.475 234 E N 0.659 121.000 120.200 0.235 0.000 2.058 234 E HA -0.206 4.144 4.350 0.001 0.000 0.194 234 E C 2.132 178.766 176.600 0.057 0.000 0.997 234 E CA 1.249 57.721 56.400 0.120 0.000 0.801 234 E CB -0.510 29.229 29.700 0.065 0.000 0.746 234 E HN 0.425 nan 8.360 nan 0.000 0.450 235 K N 0.041 120.436 120.400 -0.009 0.000 2.063 235 K HA -0.119 4.202 4.320 0.001 0.000 0.208 235 K C 2.392 179.023 176.600 0.053 0.000 1.048 235 K CA 1.567 57.781 56.287 -0.122 0.000 0.928 235 K CB -0.221 31.980 32.500 -0.498 0.000 0.713 235 K HN 0.139 nan 8.250 nan 0.000 0.442 236 C N 0.627 120.049 119.300 0.204 0.000 2.453 236 C HA -0.037 4.423 4.460 0.001 0.000 0.277 236 C C 2.518 177.587 174.990 0.133 0.000 1.262 236 C CA 0.332 59.492 59.018 0.238 0.000 1.718 236 C CB -0.660 27.295 27.740 0.359 0.000 2.031 236 C HN 0.403 nan 8.230 nan 0.000 0.480 237 I N 1.216 121.869 120.570 0.137 0.000 2.286 237 I HA -0.200 3.970 4.170 0.001 0.000 0.248 237 I C 2.593 178.729 176.117 0.031 0.000 1.115 237 I CA 1.806 63.152 61.300 0.077 0.000 1.392 237 I CB -0.514 37.543 38.000 0.095 0.000 1.065 237 I HN 0.342 nan 8.210 nan 0.000 0.418 238 E N 1.677 121.894 120.200 0.029 0.000 2.265 238 E HA -0.176 4.174 4.350 0.001 0.000 0.196 238 E C 1.596 178.191 176.600 -0.008 0.000 0.996 238 E CA 1.197 57.597 56.400 0.001 0.000 0.832 238 E CB 0.010 29.702 29.700 -0.013 0.000 0.756 238 E HN 0.353 nan 8.360 nan 0.000 0.491 239 R N -1.133 119.368 120.500 0.002 0.000 2.586 239 R HA 0.327 4.667 4.340 0.001 0.000 0.306 239 R C 0.661 176.937 176.300 -0.041 0.000 1.079 239 R CA 0.458 56.547 56.100 -0.018 0.000 1.083 239 R CB 0.556 30.850 30.300 -0.009 0.000 1.306 239 R HN 0.271 nan 8.270 nan 0.000 0.567 240 G N -0.108 108.672 108.800 -0.032 0.000 2.195 240 G HA2 -0.246 3.714 3.960 0.001 0.000 0.224 240 G HA3 -0.246 3.714 3.960 0.001 0.000 0.224 240 G C 0.195 175.066 174.900 -0.049 0.000 0.990 240 G CA -0.347 44.726 45.100 -0.045 0.000 0.639 240 G HN 0.157 nan 8.290 nan 0.000 0.514 241 V N 1.425 121.324 119.914 -0.025 0.000 2.450 241 V HA 0.428 4.548 4.120 0.001 0.000 0.281 241 V C 1.399 177.455 176.094 -0.063 0.000 1.019 241 V CA 1.398 63.691 62.300 -0.011 0.000 1.062 241 V CB 1.078 32.949 31.823 0.079 0.000 0.979 241 V HN 1.028 nan 8.190 nan 0.000 0.477 242 A N 5.280 128.021 122.820 -0.132 0.000 2.382 242 A HA 0.335 4.655 4.320 0.001 0.000 0.228 242 A C 0.766 178.183 177.584 -0.279 0.000 1.217 242 A CA -0.027 51.873 52.037 -0.228 0.000 0.923 242 A CB 0.269 19.111 19.000 -0.263 0.000 0.979 242 A HN 0.656 nan 8.150 nan 0.000 0.515 243 K N 0.265 120.523 120.400 -0.236 0.000 2.535 243 K HA 0.563 4.884 4.320 0.001 0.000 0.250 243 K C -2.036 174.480 176.600 -0.140 0.000 0.948 243 K CA -0.318 55.809 56.287 -0.265 0.000 0.796 243 K CB 2.203 34.439 32.500 -0.441 0.000 1.216 243 K HN -0.076 nan 8.250 nan 0.000 0.432 244 V N 4.092 123.938 119.914 -0.115 0.000 2.378 244 V HA 0.293 4.413 4.120 0.001 0.000 0.288 244 V C -0.668 175.377 176.094 -0.082 0.000 1.016 244 V CA -1.049 61.226 62.300 -0.041 0.000 0.840 244 V CB 1.358 33.159 31.823 -0.037 0.000 0.994 244 V HN 0.737 nan 8.190 nan 0.000 0.431 245 N N 3.403 122.044 118.700 -0.098 0.000 2.499 245 N HA 0.632 5.373 4.740 0.001 0.000 0.281 245 N C -0.652 174.847 175.510 -0.019 0.000 1.098 245 N CA -0.145 52.840 53.050 -0.108 0.000 0.979 245 N CB 1.895 40.238 38.487 -0.240 0.000 1.121 245 N HN 0.418 nan 8.380 nan 0.000 0.466 246 V N 1.716 121.631 119.914 0.002 0.000 2.841 246 V HA 0.450 4.570 4.120 0.001 0.000 0.310 246 V C 0.390 176.520 176.094 0.060 0.000 1.090 246 V CA -0.680 61.645 62.300 0.041 0.000 0.930 246 V CB 2.147 33.989 31.823 0.031 0.000 1.014 246 V HN 0.695 nan 8.190 nan 0.000 0.425 247 N N 3.190 121.950 118.700 0.100 0.000 3.342 247 N HA 0.157 4.897 4.740 0.001 0.000 0.211 247 N C 1.784 177.378 175.510 0.139 0.000 1.380 247 N CA 0.862 53.993 53.050 0.134 0.000 1.192 247 N CB 0.047 38.666 38.487 0.221 0.000 1.060 247 N HN 0.475 nan 8.380 nan 0.000 0.743 248 R N 1.024 121.608 120.500 0.139 0.000 2.133 248 R HA 0.048 4.389 4.340 0.001 0.000 0.247 248 R C 2.334 178.696 176.300 0.104 0.000 1.151 248 R CA 2.417 58.588 56.100 0.117 0.000 0.971 248 R CB -2.046 28.311 30.300 0.095 0.000 0.866 248 R HN 0.529 nan 8.270 nan 0.000 0.447 249 A N -0.045 122.836 122.820 0.100 0.000 1.948 249 A HA -0.017 4.304 4.320 0.001 0.000 0.220 249 A C 2.528 180.168 177.584 0.094 0.000 1.177 249 A CA 1.993 54.089 52.037 0.098 0.000 0.636 249 A CB -0.282 18.783 19.000 0.108 0.000 0.815 249 A HN 0.424 nan 8.150 nan 0.000 0.449 250 V N -0.067 119.905 119.914 0.096 0.000 2.521 250 V HA -0.085 4.036 4.120 0.001 0.000 0.239 250 V C 1.893 178.058 176.094 0.119 0.000 1.053 250 V CA 1.400 63.757 62.300 0.095 0.000 1.073 250 V CB -0.705 31.164 31.823 0.076 0.000 0.746 250 V HN 0.521 nan 8.190 nan 0.000 0.476 251 N N 1.117 119.898 118.700 0.135 0.000 2.459 251 N HA -0.093 4.648 4.740 0.001 0.000 0.181 251 N C 1.397 176.997 175.510 0.151 0.000 1.046 251 N CA 0.637 53.781 53.050 0.156 0.000 0.904 251 N CB -0.290 38.318 38.487 0.203 0.000 0.964 251 N HN 0.419 nan 8.380 nan 0.000 0.444 252 N N 1.507 120.280 118.700 0.121 0.000 2.289 252 N HA -0.099 4.642 4.740 0.001 0.000 0.184 252 N C 1.410 176.986 175.510 0.110 0.000 1.016 252 N CA 0.675 53.786 53.050 0.101 0.000 0.872 252 N CB -0.050 38.483 38.487 0.077 0.000 0.973 252 N HN 0.270 nan 8.380 nan 0.000 0.433 253 E N -0.140 120.132 120.200 0.120 0.000 2.110 253 E HA -0.176 4.175 4.350 0.001 0.000 0.193 253 E C 1.704 178.383 176.600 0.132 0.000 0.988 253 E CA 0.562 57.026 56.400 0.107 0.000 0.804 253 E CB -0.434 29.327 29.700 0.101 0.000 0.745 253 E HN 0.535 nan 8.360 nan 0.000 0.458 254 Y N 1.436 121.759 120.300 0.039 0.000 2.145 254 Y HA -0.209 4.341 4.550 0.001 0.000 0.286 254 Y C 2.250 178.156 175.900 0.009 0.000 1.145 254 Y CA 1.210 59.329 58.100 0.033 0.000 1.148 254 Y CB -0.276 38.214 38.460 0.049 0.000 0.981 254 Y HN -0.198 nan 8.280 nan 0.000 0.507 255 V N 0.929 120.990 119.914 0.245 0.000 2.295 255 V HA -0.310 3.811 4.120 0.001 0.000 0.246 255 V C 2.717 178.812 176.094 0.003 0.000 1.049 255 V CA 2.781 65.150 62.300 0.114 0.000 1.024 255 V CB -1.549 30.337 31.823 0.106 0.000 0.648 255 V HN 0.545 nan 8.190 nan 0.000 0.447 256 K N -0.433 119.977 120.400 0.016 0.000 2.057 256 K HA -0.165 4.155 4.320 0.001 0.000 0.207 256 K C 2.175 178.751 176.600 -0.040 0.000 1.049 256 K CA 1.920 58.203 56.287 -0.006 0.000 0.931 256 K CB -1.196 31.312 32.500 0.012 0.000 0.714 256 K HN 0.355 nan 8.250 nan 0.000 0.440 257 V N 1.075 120.952 119.914 -0.063 0.000 2.307 257 V HA -0.260 3.860 4.120 0.001 0.000 0.245 257 V C 2.726 178.733 176.094 -0.145 0.000 1.045 257 V CA 1.846 64.089 62.300 -0.094 0.000 1.024 257 V CB -0.413 31.351 31.823 -0.097 0.000 0.651 257 V HN 0.518 nan 8.190 nan 0.000 0.449 258 M N -0.262 119.202 119.600 -0.227 0.000 2.117 258 M HA -0.164 4.316 4.480 0.001 0.000 0.262 258 M C 2.336 178.559 176.300 -0.129 0.000 1.065 258 M CA 1.849 57.008 55.300 -0.236 0.000 1.114 258 M CB -1.299 31.095 32.600 -0.343 0.000 1.361 258 M HN 0.363 nan 8.290 nan 0.000 0.408 259 R N 0.780 121.225 120.500 -0.091 0.000 2.083 259 R HA -0.169 4.172 4.340 0.001 0.000 0.237 259 R C 2.088 178.359 176.300 -0.050 0.000 1.137 259 R CA 2.444 58.512 56.100 -0.055 0.000 0.951 259 R CB -0.236 30.044 30.300 -0.034 0.000 0.851 259 R HN 0.425 nan 8.270 nan 0.000 0.434 260 E N 1.069 121.238 120.200 -0.051 0.000 2.170 260 E HA -0.050 4.301 4.350 0.001 0.000 0.191 260 E C 1.580 178.152 176.600 -0.047 0.000 0.981 260 E CA 1.143 57.518 56.400 -0.041 0.000 0.830 260 E CB -0.061 29.619 29.700 -0.033 0.000 0.775 260 E HN 0.506 nan 8.360 nan 0.000 0.470 261 K N -1.063 119.299 120.400 -0.064 0.000 2.412 261 K HA 0.456 4.776 4.320 0.001 0.000 0.202 261 K C 0.738 177.293 176.600 -0.074 0.000 1.102 261 K CA 0.389 56.637 56.287 -0.065 0.000 1.027 261 K CB 1.380 33.839 32.500 -0.068 0.000 0.931 261 K HN 0.309 nan 8.250 nan 0.000 0.557 262 A N 0.861 123.630 122.820 -0.086 0.000 2.462 262 A HA 0.445 4.766 4.320 0.001 0.000 0.243 262 A C 1.201 178.750 177.584 -0.058 0.000 1.076 262 A CA 0.981 52.967 52.037 -0.085 0.000 0.773 262 A CB -0.256 18.690 19.000 -0.091 0.000 1.010 262 A HN 0.503 nan 8.150 nan 0.000 0.493 263 G N 0.962 109.731 108.800 -0.051 0.000 2.179 263 G HA2 -0.247 3.714 3.960 0.001 0.000 0.260 263 G HA3 -0.247 3.714 3.960 0.001 0.000 0.260 263 G C 0.870 175.751 174.900 -0.031 0.000 0.977 263 G CA 0.851 45.930 45.100 -0.035 0.000 0.641 263 G HN 1.214 nan 8.290 nan 0.000 0.533 264 S N -0.743 114.935 115.700 -0.038 0.000 2.578 264 S HA 0.552 5.022 4.470 0.001 0.000 0.228 264 S C 0.420 175.002 174.600 -0.031 0.000 1.022 264 S CA 0.109 58.291 58.200 -0.031 0.000 0.967 264 S CB 0.554 63.736 63.200 -0.031 0.000 0.914 264 S HN 0.424 nan 8.310 nan 0.000 0.515 265 L N 1.637 122.836 121.223 -0.039 0.000 2.393 265 L HA 0.516 4.856 4.340 0.001 0.000 0.260 265 L C -2.771 174.076 176.870 -0.038 0.000 1.002 265 L CA -2.431 52.387 54.840 -0.037 0.000 0.818 265 L CB 1.724 43.755 42.059 -0.046 0.000 1.369 265 L HN -0.121 nan 8.230 nan 0.000 0.412 266 P HA 0.195 nan 4.420 nan 0.000 0.269 266 P C 0.960 178.238 177.300 -0.037 0.000 1.209 266 P CA -0.145 62.943 63.100 -0.020 0.000 0.776 266 P CB 0.782 32.479 31.700 -0.004 0.000 0.876 267 I N 0.785 121.334 120.570 -0.036 0.000 2.194 267 I HA -0.328 3.842 4.170 0.001 0.000 0.246 267 I C 2.200 178.293 176.117 -0.040 0.000 1.093 267 I CA 2.296 63.548 61.300 -0.079 0.000 1.355 267 I CB -0.924 37.067 38.000 -0.015 0.000 1.046 267 I HN 0.518 nan 8.210 nan 0.000 0.413 268 T N -0.850 113.737 114.554 0.056 0.000 2.684 268 T HA -0.291 4.059 4.350 0.001 0.000 0.267 268 T C 1.947 176.689 174.700 0.069 0.000 1.036 268 T CA 1.568 63.733 62.100 0.108 0.000 1.148 268 T CB -0.444 68.469 68.868 0.074 0.000 0.863 268 T HN 0.197 nan 8.240 nan 0.000 0.436 269 R N 0.387 120.896 120.500 0.015 0.000 2.115 269 R HA 0.202 4.542 4.340 0.001 0.000 0.226 269 R C 2.262 178.545 176.300 -0.028 0.000 1.100 269 R CA 0.552 56.652 56.100 0.000 0.000 0.980 269 R CB -0.977 29.316 30.300 -0.011 0.000 0.875 269 R HN 0.347 nan 8.270 nan 0.000 0.445 270 L N 0.279 121.449 121.223 -0.088 0.000 2.013 270 L HA -0.236 4.105 4.340 0.001 0.000 0.212 270 L C 2.021 178.802 176.870 -0.148 0.000 1.073 270 L CA 1.975 56.715 54.840 -0.167 0.000 0.753 270 L CB -0.745 41.151 42.059 -0.272 0.000 0.890 270 L HN 0.365 nan 8.230 nan 0.000 0.432 271 H N -0.539 118.529 119.070 -0.002 0.000 2.389 271 H HA -0.096 4.461 4.556 0.001 0.000 0.299 271 H C 2.178 177.524 175.328 0.029 0.000 1.081 271 H CA 1.570 57.634 56.048 0.028 0.000 1.345 271 H CB 0.042 29.831 29.762 0.045 0.000 1.393 271 H HN 0.512 nan 8.280 nan 0.000 0.520 272 E N 0.691 120.970 120.200 0.131 0.000 2.051 272 E HA -0.143 4.208 4.350 0.001 0.000 0.192 272 E C 2.149 178.779 176.600 0.051 0.000 0.991 272 E CA 0.893 57.340 56.400 0.078 0.000 0.799 272 E CB 0.074 29.804 29.700 0.050 0.000 0.748 272 E HN 0.573 nan 8.360 nan 0.000 0.449 273 E N 0.329 120.542 120.200 0.023 0.000 2.072 273 E HA -0.154 4.196 4.350 0.001 0.000 0.191 273 E C 2.448 179.057 176.600 0.015 0.000 0.985 273 E CA 1.475 57.878 56.400 0.005 0.000 0.801 273 E CB -0.077 29.610 29.700 -0.022 0.000 0.750 273 E HN 0.247 nan 8.360 nan 0.000 0.452 274 V N -0.467 119.453 119.914 0.011 0.000 2.407 274 V HA -0.203 3.918 4.120 0.001 0.000 0.248 274 V C 2.116 178.285 176.094 0.125 0.000 1.055 274 V CA 2.061 64.391 62.300 0.051 0.000 1.049 274 V CB -1.098 30.731 31.823 0.010 0.000 0.662 274 V HN 0.104 nan 8.190 nan 0.000 0.455 275 T N 1.084 115.711 114.554 0.122 0.000 2.812 275 T HA -0.097 4.253 4.350 0.001 0.000 0.264 275 T C 1.877 176.623 174.700 0.078 0.000 1.042 275 T CA 1.771 63.939 62.100 0.113 0.000 1.140 275 T CB -0.521 68.408 68.868 0.102 0.000 0.870 275 T HN 0.542 nan 8.240 nan 0.000 0.445 276 N N 1.922 120.656 118.700 0.057 0.000 2.069 276 N HA -0.047 4.693 4.740 0.001 0.000 0.191 276 N C 2.166 177.704 175.510 0.046 0.000 1.031 276 N CA 1.502 54.575 53.050 0.039 0.000 0.852 276 N CB -0.771 37.730 38.487 0.024 0.000 1.018 276 N HN 0.434 nan 8.380 nan 0.000 0.423 277 A N 1.224 124.075 122.820 0.051 0.000 1.902 277 A HA -0.082 4.238 4.320 0.001 0.000 0.217 277 A C 2.314 179.941 177.584 0.072 0.000 1.181 277 A CA 1.358 53.428 52.037 0.055 0.000 0.623 277 A CB -0.484 18.545 19.000 0.049 0.000 0.818 277 A HN 0.204 nan 8.150 nan 0.000 0.443 278 M N -1.314 118.341 119.600 0.091 0.000 2.175 278 M HA -0.178 4.303 4.480 0.001 0.000 0.264 278 M C 2.504 178.849 176.300 0.075 0.000 1.063 278 M CA 1.740 57.099 55.300 0.097 0.000 1.119 278 M CB -0.358 32.317 32.600 0.124 0.000 1.377 278 M HN 0.635 nan 8.290 nan 0.000 0.415 279 Q N 0.431 120.271 119.800 0.068 0.000 2.084 279 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 279 Q C 2.014 178.051 176.000 0.062 0.000 0.978 279 Q CA 1.876 57.715 55.803 0.059 0.000 0.844 279 Q CB -0.037 28.732 28.738 0.050 0.000 0.898 279 Q HN 0.538 nan 8.270 nan 0.000 0.426 280 A N 0.612 123.468 122.820 0.059 0.000 1.898 280 A HA -0.088 4.232 4.320 0.001 0.000 0.216 280 A C 2.263 179.881 177.584 0.057 0.000 1.181 280 A CA 1.568 53.641 52.037 0.059 0.000 0.620 280 A CB -0.898 18.134 19.000 0.052 0.000 0.819 280 A HN 0.541 nan 8.150 nan 0.000 0.442 281 A N -0.515 122.341 122.820 0.059 0.000 1.902 281 A HA -0.007 4.313 4.320 0.001 0.000 0.217 281 A C 2.233 179.847 177.584 0.050 0.000 1.181 281 A CA 1.820 53.894 52.037 0.061 0.000 0.623 281 A CB -0.912 18.130 19.000 0.071 0.000 0.818 281 A HN 0.375 nan 8.150 nan 0.000 0.443 282 V N 0.194 120.135 119.914 0.045 0.000 2.295 282 V HA -0.282 3.839 4.120 0.001 0.000 0.246 282 V C 2.390 178.494 176.094 0.016 0.000 1.049 282 V CA 2.274 64.590 62.300 0.027 0.000 1.024 282 V CB -0.941 30.899 31.823 0.028 0.000 0.648 282 V HN 0.644 nan 8.190 nan 0.000 0.447 283 E N 0.422 120.641 120.200 0.031 0.000 2.130 283 E HA -0.287 4.064 4.350 0.001 0.000 0.196 283 E C 2.463 179.067 176.600 0.007 0.000 0.998 283 E CA 1.895 58.308 56.400 0.021 0.000 0.806 283 E CB -0.294 29.438 29.700 0.052 0.000 0.738 283 E HN 0.713 nan 8.360 nan 0.000 0.459 284 K N 1.248 121.661 120.400 0.023 0.000 2.057 284 K HA -0.117 4.204 4.320 0.001 0.000 0.206 284 K C 1.896 178.500 176.600 0.006 0.000 1.050 284 K CA 1.299 57.602 56.287 0.026 0.000 0.935 284 K CB -0.754 31.777 32.500 0.052 0.000 0.715 284 K HN -0.010 nan 8.250 nan 0.000 0.439 285 I N 1.014 121.577 120.570 -0.013 0.000 2.163 285 I HA -0.253 3.917 4.170 0.001 0.000 0.243 285 I C 2.703 178.739 176.117 -0.135 0.000 1.085 285 I CA 1.707 62.949 61.300 -0.096 0.000 1.347 285 I CB -0.993 36.950 38.000 -0.095 0.000 1.044 285 I HN 0.371 nan 8.210 nan 0.000 0.408 286 M N 0.157 119.709 119.600 -0.080 0.000 2.106 286 M HA -0.255 4.226 4.480 0.001 0.000 0.259 286 M C 1.862 178.118 176.300 -0.072 0.000 1.068 286 M CA 1.832 57.088 55.300 -0.073 0.000 1.100 286 M CB -0.518 32.050 32.600 -0.054 0.000 1.351 286 M HN 0.169 nan 8.290 nan 0.000 0.404 287 D N 0.135 120.503 120.400 -0.055 0.000 2.097 287 D HA -0.140 4.500 4.640 0.001 0.000 0.195 287 D C 2.001 178.285 176.300 -0.026 0.000 0.989 287 D CA 1.402 55.379 54.000 -0.039 0.000 0.827 287 D CB -0.251 40.537 40.800 -0.020 0.000 0.966 287 D HN 0.392 nan 8.370 nan 0.000 0.456 288 M N 0.359 119.942 119.600 -0.029 0.000 2.149 288 M HA -0.095 4.386 4.480 0.001 0.000 0.261 288 M C 2.095 178.365 176.300 -0.049 0.000 1.064 288 M CA 1.101 56.406 55.300 0.008 0.000 1.102 288 M CB -0.251 32.379 32.600 0.049 0.000 1.369 288 M HN 0.098 nan 8.290 nan 0.000 0.408 289 I N -3.074 117.398 120.570 -0.164 0.000 3.861 289 I HA 0.116 4.286 4.170 0.001 0.000 0.329 289 I C -0.729 175.409 176.117 0.036 0.000 1.321 289 I CA -0.056 61.171 61.300 -0.122 0.000 1.126 289 I CB -0.187 37.648 38.000 -0.276 0.000 1.018 289 I HN 0.154 nan 8.210 nan 0.000 0.407 290 D N 1.811 122.216 120.400 0.009 0.000 2.945 290 D HA -0.187 4.454 4.640 0.001 0.000 0.225 290 D C 1.396 177.634 176.300 -0.104 0.000 1.158 290 D CA 1.251 55.247 54.000 -0.007 0.000 0.805 290 D CB -1.328 39.507 40.800 0.057 0.000 1.098 290 D HN 0.731 nan 8.370 nan 0.000 0.426 291 S N -2.183 113.475 115.700 -0.070 0.000 2.501 291 S HA 0.013 4.483 4.470 0.001 0.000 0.220 291 S C 0.960 175.413 174.600 -0.245 0.000 0.997 291 S CA 0.093 58.187 58.200 -0.176 0.000 0.919 291 S CB 0.334 63.591 63.200 0.095 0.000 0.778 291 S HN 0.171 nan 8.310 nan 0.000 0.523 292 T N 2.618 117.070 114.554 -0.170 0.000 2.908 292 T HA 0.428 4.778 4.350 0.001 0.000 0.301 292 T C 1.404 175.991 174.700 -0.188 0.000 1.019 292 T CA 1.086 63.094 62.100 -0.153 0.000 1.152 292 T CB 0.179 68.976 68.868 -0.118 0.000 0.966 292 T HN 0.923 nan 8.240 nan 0.000 0.540 293 G N 3.355 112.053 108.800 -0.169 0.000 2.234 293 G HA2 -0.286 3.675 3.960 0.001 0.000 0.260 293 G HA3 -0.286 3.675 3.960 0.001 0.000 0.260 293 G C 1.184 175.970 174.900 -0.189 0.000 0.987 293 G CA 0.291 45.296 45.100 -0.158 0.000 0.625 293 G HN 0.627 nan 8.290 nan 0.000 0.532 294 K N 0.561 120.793 120.400 -0.280 0.000 2.365 294 K HA 0.311 4.631 4.320 0.001 0.000 0.199 294 K C 2.679 179.142 176.600 -0.228 0.000 1.045 294 K CA 1.133 57.222 56.287 -0.330 0.000 0.962 294 K CB -0.312 31.724 32.500 -0.774 0.000 0.759 294 K HN 0.681 nan 8.250 nan 0.000 0.469 295 A N 1.790 124.498 122.820 -0.187 0.000 2.067 295 A HA -0.156 4.164 4.320 0.001 0.000 0.219 295 A C 2.350 179.834 177.584 -0.166 0.000 1.158 295 A CA 1.957 53.889 52.037 -0.175 0.000 0.661 295 A CB -0.551 18.378 19.000 -0.119 0.000 0.801 295 A HN 0.449 nan 8.150 nan 0.000 0.452 296 E N -1.630 118.490 120.200 -0.132 0.000 2.160 296 E HA -0.095 4.256 4.350 0.001 0.000 0.195 296 E C 1.808 178.351 176.600 -0.095 0.000 0.991 296 E CA 1.931 58.273 56.400 -0.097 0.000 0.810 296 E CB -1.383 28.273 29.700 -0.074 0.000 0.742 296 E HN 1.350 nan 8.360 nan 0.000 0.466 297 F N -0.244 119.637 119.950 -0.115 0.000 2.664 297 F HA 0.695 5.222 4.527 0.001 0.000 0.303 297 F C 1.320 176.967 175.800 -0.256 0.000 1.092 297 F CA -0.067 57.893 58.000 -0.066 0.000 1.305 297 F CB -0.311 38.747 39.000 0.096 0.000 1.054 297 F HN 0.232 nan 8.300 nan 0.000 0.565 298 M N 0.000 119.341 119.600 -0.431 0.000 2.572 298 M HA 0.000 4.481 4.480 0.001 0.000 0.227 298 M CA 0.000 54.988 55.300 -0.519 0.000 0.988 298 M CB 0.000 32.222 32.600 -0.631 0.000 1.302 298 M HN 0.000 nan 8.290 nan 0.000 0.411