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 3gcs_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGXXX YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKSQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDSEL KILDFGXXXX XXXXXXXXXX TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSLESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.354 176.300 0.090 0.000 0.893 5 R CA 0.000 56.158 56.100 0.096 0.000 0.921 5 R CB 0.000 30.370 30.300 0.116 0.000 0.687 6 P HA 0.326 nan 4.420 nan 0.000 0.276 6 P C -0.923 176.409 177.300 0.053 0.000 1.244 6 P CA -0.465 62.615 63.100 -0.033 0.000 0.801 6 P CB 0.946 32.501 31.700 -0.242 0.000 1.006 7 T N 1.673 116.221 114.554 -0.010 0.000 2.814 7 T HA 0.283 4.757 4.350 0.207 0.000 0.297 7 T C -0.028 174.675 174.700 0.003 0.000 0.956 7 T CA 0.173 62.317 62.100 0.073 0.000 1.123 7 T CB -0.316 68.579 68.868 0.044 0.000 0.902 7 T HN 0.107 nan 8.240 nan 0.000 0.528 8 F N 2.597 122.539 119.950 -0.014 0.000 2.403 8 F HA 0.544 5.194 4.527 0.206 0.000 0.326 8 F C 0.132 175.971 175.800 0.065 0.000 1.081 8 F CA -1.098 56.873 58.000 -0.048 0.000 1.041 8 F CB 0.948 39.907 39.000 -0.069 0.000 1.234 8 F HN 0.583 nan 8.300 nan 0.000 0.503 9 Y N -0.491 119.893 120.300 0.139 0.000 2.477 9 Y HA 0.761 5.435 4.550 0.207 0.000 0.347 9 Y C -0.885 175.109 175.900 0.155 0.000 0.981 9 Y CA -1.740 56.430 58.100 0.117 0.000 1.033 9 Y CB 1.065 39.561 38.460 0.059 0.000 1.245 9 Y HN 0.501 nan 8.280 nan 0.000 0.455 10 R N 2.453 123.126 120.500 0.288 0.000 2.500 10 R HA 0.559 5.023 4.340 0.207 0.000 0.277 10 R C -1.161 175.320 176.300 0.302 0.000 1.026 10 R CA -0.967 55.270 56.100 0.227 0.000 1.058 10 R CB 1.564 31.974 30.300 0.184 0.000 1.078 10 R HN 0.892 nan 8.270 nan 0.000 0.509 11 Q N 0.973 120.931 119.800 0.263 0.000 2.443 11 Q HA 0.075 4.539 4.340 0.207 0.000 0.258 11 Q C -1.794 174.331 176.000 0.208 0.000 0.967 11 Q CA -0.461 55.488 55.803 0.243 0.000 0.951 11 Q CB 2.006 30.926 28.738 0.304 0.000 1.459 11 Q HN 0.634 nan 8.270 nan 0.000 0.415 12 E N 3.492 123.780 120.200 0.146 0.000 2.259 12 E HA 0.428 4.902 4.350 0.207 0.000 0.281 12 E C -1.417 175.212 176.600 0.048 0.000 1.037 12 E CA -0.267 56.209 56.400 0.127 0.000 0.854 12 E CB 0.651 30.410 29.700 0.097 0.000 1.051 12 E HN 0.388 nan 8.360 nan 0.000 0.409 13 L N 4.294 125.532 121.223 0.026 0.000 2.545 13 L HA 0.242 4.706 4.340 0.207 0.000 0.258 13 L C -0.776 176.058 176.870 -0.060 0.000 0.942 13 L CA -0.565 54.159 54.840 -0.195 0.000 0.855 13 L CB 1.759 43.405 42.059 -0.687 0.000 1.374 13 L HN 0.682 nan 8.230 nan 0.000 0.411 14 N N 3.229 121.896 118.700 -0.054 0.000 2.716 14 N HA -0.213 4.651 4.740 0.207 0.000 0.250 14 N C 0.076 175.668 175.510 0.136 0.000 1.033 14 N CA 1.094 54.188 53.050 0.072 0.000 0.727 14 N CB -0.510 38.074 38.487 0.161 0.000 0.950 14 N HN 0.670 nan 8.380 nan 0.000 0.541 15 K N -4.350 116.107 120.400 0.096 0.000 3.407 15 K HA -0.209 4.235 4.320 0.207 0.000 0.312 15 K C 0.501 177.174 176.600 0.122 0.000 1.302 15 K CA 1.789 58.130 56.287 0.090 0.000 0.931 15 K CB -2.529 30.011 32.500 0.065 0.000 1.257 15 K HN 0.799 nan 8.250 nan 0.000 0.454 16 T N -2.646 112.028 114.554 0.199 0.000 2.865 16 T HA 0.702 5.176 4.350 0.207 0.000 0.294 16 T C -0.086 174.798 174.700 0.307 0.000 1.119 16 T CA -1.170 61.061 62.100 0.218 0.000 1.007 16 T CB 2.015 70.996 68.868 0.189 0.000 1.225 16 T HN -0.036 nan 8.240 nan 0.000 0.515 17 I N 1.691 122.412 120.570 0.251 0.000 2.379 17 I HA 0.261 4.555 4.170 0.207 0.000 0.290 17 I C -0.603 175.755 176.117 0.403 0.000 1.063 17 I CA -0.974 60.500 61.300 0.290 0.000 1.351 17 I CB -0.236 37.878 38.000 0.190 0.000 1.410 17 I HN 0.675 nan 8.210 nan 0.000 0.505 18 W N 5.320 126.723 121.300 0.172 0.000 2.365 18 W HA 0.411 5.195 4.660 0.206 0.000 0.316 18 W C 0.604 177.214 176.519 0.152 0.000 1.164 18 W CA -0.509 56.990 57.345 0.256 0.000 1.204 18 W CB 0.578 30.174 29.460 0.227 0.000 1.213 18 W HN 0.438 nan 8.180 nan 0.000 0.539 19 E N 2.860 123.234 120.200 0.289 0.000 2.279 19 E HA 0.478 4.952 4.350 0.207 0.000 0.252 19 E C -1.470 175.165 176.600 0.058 0.000 0.894 19 E CA -0.529 55.960 56.400 0.149 0.000 0.785 19 E CB 1.088 30.898 29.700 0.184 0.000 1.237 19 E HN 0.325 nan 8.360 nan 0.000 0.418 20 V N 1.401 121.194 119.914 -0.201 0.000 2.962 20 V HA 0.731 4.976 4.120 0.207 0.000 0.313 20 V C -2.837 172.711 176.094 -0.910 0.000 1.099 20 V CA -2.796 59.153 62.300 -0.585 0.000 0.971 20 V CB 1.687 33.257 31.823 -0.423 0.000 1.028 20 V HN 0.495 nan 8.190 nan 0.000 0.430 21 P HA 0.158 nan 4.420 nan 0.000 0.267 21 P C 0.562 177.582 177.300 -0.467 0.000 1.200 21 P CA 0.191 62.658 63.100 -1.055 0.000 0.772 21 P CB 0.366 31.431 31.700 -1.057 0.000 0.855 22 E N 3.892 123.949 120.200 -0.239 0.000 2.418 22 E HA -0.195 4.279 4.350 0.207 0.000 0.197 22 E C 1.380 177.921 176.600 -0.099 0.000 1.026 22 E CA 0.393 56.816 56.400 0.039 0.000 0.862 22 E CB -0.409 29.312 29.700 0.035 0.000 0.799 22 E HN 0.422 nan 8.360 nan 0.000 0.518 23 R N 0.875 121.170 120.500 -0.343 0.000 2.127 23 R HA -0.151 4.313 4.340 0.207 0.000 0.238 23 R C 0.145 176.172 176.300 -0.455 0.000 1.134 23 R CA 0.959 56.777 56.100 -0.469 0.000 0.975 23 R CB -0.895 28.979 30.300 -0.711 0.000 0.865 23 R HN 0.224 nan 8.270 nan 0.000 0.447 24 Y N 2.342 122.604 120.300 -0.062 0.000 2.504 24 Y HA 0.216 4.890 4.550 0.207 0.000 0.351 24 Y C 0.364 176.359 175.900 0.159 0.000 0.988 24 Y CA -0.907 57.199 58.100 0.009 0.000 1.239 24 Y CB 0.711 39.157 38.460 -0.023 0.000 1.128 24 Y HN -0.018 nan 8.280 nan 0.000 0.525 25 Q N 3.594 123.563 119.800 0.280 0.000 2.257 25 Q HA 0.186 4.650 4.340 0.207 0.000 0.262 25 Q C -0.125 176.019 176.000 0.241 0.000 0.997 25 Q CA -0.778 55.176 55.803 0.251 0.000 0.873 25 Q CB 1.528 30.405 28.738 0.231 0.000 1.312 25 Q HN 0.845 nan 8.270 nan 0.000 0.450 26 N N 0.977 119.774 118.700 0.162 0.000 2.652 26 N HA -0.214 4.650 4.740 0.207 0.000 0.281 26 N C -0.622 174.956 175.510 0.114 0.000 1.084 26 N CA 0.252 53.368 53.050 0.110 0.000 0.775 26 N CB -1.186 37.341 38.487 0.066 0.000 0.923 26 N HN 0.442 nan 8.380 nan 0.000 0.558 27 L N 0.493 121.789 121.223 0.121 0.000 2.453 27 L HA 0.180 4.644 4.340 0.207 0.000 0.272 27 L C 0.983 177.831 176.870 -0.036 0.000 1.182 27 L CA 0.707 55.571 54.840 0.040 0.000 0.858 27 L CB 1.032 43.088 42.059 -0.004 0.000 1.120 27 L HN 0.644 nan 8.230 nan 0.000 0.474 28 S N 5.251 120.914 115.700 -0.062 0.000 2.775 28 S HA 0.490 5.084 4.470 0.207 0.000 0.277 28 S C -2.560 171.982 174.600 -0.097 0.000 1.156 28 S CA -1.188 56.972 58.200 -0.067 0.000 1.081 28 S CB 1.646 64.836 63.200 -0.017 0.000 1.054 28 S HN 0.277 nan 8.310 nan 0.000 0.482 29 P HA 0.028 nan 4.420 nan 0.000 0.264 29 P C 0.755 178.018 177.300 -0.062 0.000 1.179 29 P CA -0.023 62.999 63.100 -0.131 0.000 0.763 29 P CB 0.708 32.333 31.700 -0.126 0.000 0.806 30 V N 0.223 120.114 119.914 -0.039 0.000 3.229 30 V HA 0.543 4.787 4.120 0.207 0.000 0.239 30 V C 0.563 176.641 176.094 -0.027 0.000 1.390 30 V CA 0.870 63.155 62.300 -0.024 0.000 1.231 30 V CB 0.013 31.832 31.823 -0.007 0.000 1.025 30 V HN 0.597 nan 8.190 nan 0.000 0.461 36 G N -0.233 108.516 108.800 -0.085 0.000 2.430 36 G HA2 0.641 4.725 3.960 0.207 0.000 0.300 36 G HA3 0.641 4.725 3.960 0.207 0.000 0.300 36 G C -0.836 174.060 174.900 -0.006 0.000 1.330 36 G CA 0.240 45.290 45.100 -0.084 0.000 0.813 36 G HN 1.634 nan 8.290 nan 0.000 0.487 37 S N -1.422 114.308 115.700 0.051 0.000 2.542 37 S HA 0.812 5.406 4.470 0.207 0.000 0.293 37 S C -0.984 173.821 174.600 0.342 0.000 1.089 37 S CA -0.705 57.606 58.200 0.186 0.000 0.961 37 S CB 1.994 65.353 63.200 0.265 0.000 1.062 37 S HN 1.168 nan 8.310 nan 0.000 0.483 38 V N 1.489 121.558 119.914 0.259 0.000 2.555 38 V HA 0.556 4.800 4.120 0.207 0.000 0.302 38 V C -0.354 175.811 176.094 0.119 0.000 1.038 38 V CA -0.652 61.801 62.300 0.254 0.000 0.887 38 V CB 1.205 33.107 31.823 0.133 0.000 0.991 38 V HN 1.170 nan 8.190 nan 0.000 0.434 39 C N 3.262 122.614 119.300 0.087 0.000 2.456 39 C HA 0.860 5.444 4.460 0.207 0.000 0.325 39 C C 0.831 175.841 174.990 0.033 0.000 1.217 39 C CA -0.845 58.124 59.018 -0.082 0.000 1.687 39 C CB 1.162 28.698 27.740 -0.339 0.000 2.270 39 C HN 1.027 nan 8.230 nan 0.000 0.499 40 A N 1.930 124.763 122.820 0.023 0.000 2.351 40 A HA 0.823 5.267 4.320 0.207 0.000 0.257 40 A C 0.090 177.723 177.584 0.081 0.000 1.087 40 A CA 0.278 52.353 52.037 0.063 0.000 0.798 40 A CB 0.282 19.318 19.000 0.060 0.000 1.033 40 A HN 1.678 nan 8.150 nan 0.000 0.488 41 A N 0.157 123.055 122.820 0.130 0.000 2.599 41 A HA 0.641 5.085 4.320 0.207 0.000 0.290 41 A C -1.434 176.311 177.584 0.268 0.000 1.101 41 A CA -0.467 51.683 52.037 0.189 0.000 0.674 41 A CB 0.666 19.784 19.000 0.196 0.000 1.277 41 A HN 1.552 nan 8.150 nan 0.000 0.419 42 F N 1.327 121.360 119.950 0.139 0.000 2.427 42 F HA 0.579 5.230 4.527 0.207 0.000 0.346 42 F C -0.403 175.491 175.800 0.157 0.000 1.120 42 F CA -0.864 57.209 58.000 0.122 0.000 1.033 42 F CB 1.352 40.397 39.000 0.074 0.000 1.126 42 F HN 0.542 nan 8.300 nan 0.000 0.462 43 D N 3.796 123.898 120.400 -0.498 0.000 2.347 43 D HA 0.123 4.887 4.640 0.207 0.000 0.235 43 D C 1.177 177.000 176.300 -0.796 0.000 1.149 43 D CA 0.093 53.853 54.000 -0.400 0.000 0.850 43 D CB 1.317 42.068 40.800 -0.082 0.000 1.061 43 D HN 0.674 nan 8.370 nan 0.000 0.487 44 T N 1.246 115.468 114.554 -0.554 0.000 2.915 44 T HA -0.159 4.315 4.350 0.207 0.000 0.269 44 T C 1.679 176.226 174.700 -0.255 0.000 1.071 44 T CA 0.973 62.851 62.100 -0.370 0.000 1.132 44 T CB -0.035 68.752 68.868 -0.134 0.000 0.878 44 T HN 0.392 nan 8.240 nan 0.000 0.479 45 K N 1.440 121.681 120.400 -0.265 0.000 2.057 45 K HA -0.097 4.347 4.320 0.207 0.000 0.206 45 K C 2.360 178.881 176.600 -0.130 0.000 1.050 45 K CA 1.806 57.987 56.287 -0.177 0.000 0.935 45 K CB -0.283 32.104 32.500 -0.189 0.000 0.715 45 K HN 0.573 nan 8.250 nan 0.000 0.439 46 T N -4.062 110.401 114.554 -0.152 0.000 3.037 46 T HA 0.222 4.696 4.350 0.207 0.000 0.252 46 T C 1.342 175.998 174.700 -0.073 0.000 1.073 46 T CA 0.401 62.451 62.100 -0.084 0.000 1.091 46 T CB 0.417 69.253 68.868 -0.053 0.000 0.935 46 T HN 0.376 nan 8.240 nan 0.000 0.488 47 G N 1.537 110.228 108.800 -0.183 0.000 2.148 47 G HA2 -0.204 3.880 3.960 0.207 0.000 0.254 47 G HA3 -0.204 3.880 3.960 0.207 0.000 0.254 47 G C -0.128 174.794 174.900 0.037 0.000 0.981 47 G CA 0.332 45.387 45.100 -0.076 0.000 0.670 47 G HN 0.662 nan 8.290 nan 0.000 0.528 48 L N -0.478 120.699 121.223 -0.076 0.000 2.360 48 L HA 0.683 5.147 4.340 0.207 0.000 0.271 48 L C 1.027 177.964 176.870 0.113 0.000 1.057 48 L CA -1.232 53.661 54.840 0.088 0.000 0.803 48 L CB 0.981 43.110 42.059 0.116 0.000 1.207 48 L HN 0.049 nan 8.230 nan 0.000 0.445 49 R N 1.291 121.936 120.500 0.243 0.000 2.438 49 R HA 0.515 4.979 4.340 0.207 0.000 0.287 49 R C -0.641 175.761 176.300 0.171 0.000 1.077 49 R CA -0.377 55.871 56.100 0.247 0.000 1.034 49 R CB 1.057 31.491 30.300 0.222 0.000 0.993 49 R HN 0.529 nan 8.270 nan 0.000 0.459 50 V N -1.230 118.768 119.914 0.140 0.000 3.078 50 V HA 0.878 5.122 4.120 0.207 0.000 0.311 50 V C -0.638 175.502 176.094 0.078 0.000 1.138 50 V CA -1.337 61.014 62.300 0.084 0.000 1.007 50 V CB 2.095 33.935 31.823 0.028 0.000 1.045 50 V HN 0.798 nan 8.190 nan 0.000 0.432 51 A N 2.195 125.052 122.820 0.062 0.000 2.260 51 A HA 0.796 5.240 4.320 0.207 0.000 0.308 51 A C -0.444 177.166 177.584 0.044 0.000 1.254 51 A CA -0.574 51.509 52.037 0.076 0.000 0.874 51 A CB 0.906 19.967 19.000 0.102 0.000 1.153 51 A HN 1.310 nan 8.150 nan 0.000 0.527 52 V N 3.358 123.337 119.914 0.107 0.000 2.370 52 V HA 0.374 4.618 4.120 0.207 0.000 0.283 52 V C 0.214 176.486 176.094 0.298 0.000 1.023 52 V CA -0.469 61.928 62.300 0.162 0.000 0.857 52 V CB 1.329 33.331 31.823 0.300 0.000 0.985 52 V HN 0.880 nan 8.190 nan 0.000 0.443 53 K N 4.806 125.266 120.400 0.101 0.000 2.425 53 K HA 0.406 4.850 4.320 0.207 0.000 0.259 53 K C -0.307 176.138 176.600 -0.258 0.000 0.978 53 K CA -0.655 55.648 56.287 0.028 0.000 0.883 53 K CB 0.931 33.419 32.500 -0.020 0.000 1.110 53 K HN 0.626 nan 8.250 nan 0.000 0.436 54 K N 6.412 126.510 120.400 -0.503 0.000 2.285 54 K HA 0.185 4.629 4.320 0.207 0.000 0.286 54 K C -0.427 175.807 176.600 -0.609 0.000 1.072 54 K CA -0.474 55.186 56.287 -1.045 0.000 0.913 54 K CB 0.501 31.993 32.500 -1.681 0.000 1.067 54 K HN 0.616 nan 8.250 nan 0.000 0.479 55 L N 2.703 123.579 121.223 -0.580 0.000 2.456 55 L HA 0.041 4.505 4.340 0.207 0.000 0.272 55 L C 0.625 177.280 176.870 -0.359 0.000 1.189 55 L CA -0.068 54.535 54.840 -0.394 0.000 0.846 55 L CB 1.253 43.086 42.059 -0.378 0.000 1.111 55 L HN 0.632 nan 8.230 nan 0.000 0.475 56 S N 3.248 118.803 115.700 -0.242 0.000 2.430 56 S HA 0.261 4.855 4.470 0.207 0.000 0.289 56 S C 0.052 174.599 174.600 -0.089 0.000 1.143 56 S CA -0.553 57.553 58.200 -0.156 0.000 1.067 56 S CB -0.036 63.114 63.200 -0.083 0.000 0.964 56 S HN 0.629 nan 8.310 nan 0.000 0.485 57 R N 2.690 123.122 120.500 -0.113 0.000 3.188 57 R HA -0.121 4.343 4.340 0.207 0.000 0.247 57 R C -2.234 174.016 176.300 -0.083 0.000 0.918 57 R CA 0.522 56.565 56.100 -0.096 0.000 0.629 57 R CB -1.671 28.567 30.300 -0.104 0.000 1.087 57 R HN 0.512 nan 8.270 nan 0.000 0.462 58 P HA -0.127 nan 4.420 nan 0.000 0.219 58 P C 0.385 177.277 177.300 -0.680 0.000 1.150 58 P CA 1.294 64.006 63.100 -0.647 0.000 0.814 58 P CB 0.130 31.139 31.700 -1.152 0.000 0.787 59 F N -0.576 119.336 119.950 -0.064 0.000 2.805 59 F HA 0.348 4.999 4.527 0.207 0.000 0.317 59 F C 2.186 177.945 175.800 -0.067 0.000 1.146 59 F CA -0.680 57.292 58.000 -0.046 0.000 1.265 59 F CB -0.608 38.345 39.000 -0.078 0.000 0.992 59 F HN -0.107 nan 8.300 nan 0.000 0.511 60 Q N 1.197 120.976 119.800 -0.035 0.000 2.172 60 Q HA -0.018 4.446 4.340 0.207 0.000 0.200 60 Q C 0.462 176.400 176.000 -0.102 0.000 0.964 60 Q CA 1.241 56.970 55.803 -0.124 0.000 0.855 60 Q CB 0.373 28.927 28.738 -0.306 0.000 0.918 60 Q HN 0.379 nan 8.270 nan 0.000 0.444 61 S N -2.114 113.533 115.700 -0.088 0.000 2.618 61 S HA 0.357 4.951 4.470 0.207 0.000 0.277 61 S C 0.657 175.305 174.600 0.081 0.000 1.138 61 S CA -0.855 57.335 58.200 -0.017 0.000 0.844 61 S CB 0.523 63.682 63.200 -0.067 0.000 1.127 61 S HN 0.244 nan 8.310 nan 0.000 0.474 62 I N 0.886 121.516 120.570 0.100 0.000 2.208 62 I HA -0.156 4.138 4.170 0.207 0.000 0.245 62 I C 2.183 178.321 176.117 0.035 0.000 1.097 62 I CA 1.082 62.470 61.300 0.147 0.000 1.363 62 I CB -0.210 37.894 38.000 0.174 0.000 1.051 62 I HN 0.632 nan 8.210 nan 0.000 0.413 63 I N 0.617 121.211 120.570 0.040 0.000 2.208 63 I HA -0.343 3.951 4.170 0.207 0.000 0.245 63 I C 2.552 178.648 176.117 -0.036 0.000 1.097 63 I CA 1.999 63.296 61.300 -0.005 0.000 1.363 63 I CB -0.990 37.036 38.000 0.044 0.000 1.051 63 I HN 0.366 nan 8.210 nan 0.000 0.413 64 H N -0.052 118.945 119.070 -0.121 0.000 2.353 64 H HA -0.113 4.567 4.556 0.207 0.000 0.300 64 H C 2.121 177.327 175.328 -0.203 0.000 1.090 64 H CA 1.396 57.348 56.048 -0.159 0.000 1.327 64 H CB 0.300 29.973 29.762 -0.149 0.000 1.383 64 H HN 0.372 nan 8.280 nan 0.000 0.508 65 A N 1.296 124.114 122.820 -0.003 0.000 1.873 65 A HA -0.175 4.269 4.320 0.207 0.000 0.215 65 A C 2.307 179.734 177.584 -0.260 0.000 1.186 65 A CA 1.578 53.648 52.037 0.054 0.000 0.616 65 A CB -0.413 18.789 19.000 0.337 0.000 0.823 65 A HN 0.280 nan 8.150 nan 0.000 0.442 66 K N -0.516 119.445 120.400 -0.730 0.000 2.063 66 K HA -0.162 4.282 4.320 0.207 0.000 0.208 66 K C 2.275 178.555 176.600 -0.534 0.000 1.048 66 K CA 1.603 57.164 56.287 -1.210 0.000 0.928 66 K CB -0.148 31.755 32.500 -0.995 0.000 0.713 66 K HN 0.425 nan 8.250 nan 0.000 0.442 67 R N -0.611 119.694 120.500 -0.327 0.000 2.090 67 R HA -0.034 4.430 4.340 0.207 0.000 0.228 67 R C 2.252 178.450 176.300 -0.169 0.000 1.110 67 R CA 1.577 57.545 56.100 -0.221 0.000 0.973 67 R CB -0.165 29.994 30.300 -0.234 0.000 0.869 67 R HN 0.218 nan 8.270 nan 0.000 0.440 68 T N 0.246 114.699 114.554 -0.168 0.000 2.708 68 T HA -0.209 4.265 4.350 0.207 0.000 0.266 68 T C 1.433 176.146 174.700 0.022 0.000 1.037 68 T CA 1.396 63.422 62.100 -0.123 0.000 1.146 68 T CB -0.376 68.358 68.868 -0.223 0.000 0.865 68 T HN 0.330 nan 8.240 nan 0.000 0.435 69 Y N 2.091 122.369 120.300 -0.037 0.000 2.145 69 Y HA -0.137 4.537 4.550 0.206 0.000 0.286 69 Y C 2.775 178.712 175.900 0.061 0.000 1.145 69 Y CA 1.422 59.573 58.100 0.084 0.000 1.148 69 Y CB -0.080 38.466 38.460 0.143 0.000 0.981 69 Y HN -0.109 nan 8.280 nan 0.000 0.507 70 R N 0.985 121.490 120.500 0.008 0.000 2.073 70 R HA -0.208 4.256 4.340 0.207 0.000 0.234 70 R C 2.096 178.371 176.300 -0.042 0.000 1.134 70 R CA 2.055 58.142 56.100 -0.021 0.000 0.952 70 R CB -0.558 29.739 30.300 -0.005 0.000 0.850 70 R HN 0.494 nan 8.270 nan 0.000 0.433 71 E N 0.772 120.932 120.200 -0.066 0.000 2.031 71 E HA -0.150 4.324 4.350 0.207 0.000 0.193 71 E C 2.190 178.745 176.600 -0.075 0.000 0.994 71 E CA 1.398 57.751 56.400 -0.079 0.000 0.800 71 E CB -0.536 29.103 29.700 -0.102 0.000 0.752 71 E HN 0.335 nan 8.360 nan 0.000 0.447 72 L N 0.129 121.311 121.223 -0.068 0.000 2.012 72 L HA -0.215 4.249 4.340 0.207 0.000 0.210 72 L C 2.659 179.511 176.870 -0.030 0.000 1.073 72 L CA 1.658 56.469 54.840 -0.048 0.000 0.748 72 L CB -0.231 41.828 42.059 -0.001 0.000 0.891 72 L HN 0.203 nan 8.230 nan 0.000 0.431 73 R N -0.520 119.935 120.500 -0.075 0.000 2.073 73 R HA -0.209 4.255 4.340 0.207 0.000 0.234 73 R C 2.217 178.554 176.300 0.063 0.000 1.134 73 R CA 1.518 57.643 56.100 0.041 0.000 0.952 73 R CB -0.567 29.683 30.300 -0.084 0.000 0.850 73 R HN 0.348 nan 8.270 nan 0.000 0.433 74 L N 1.258 122.415 121.223 -0.109 0.000 1.971 74 L HA -0.233 4.231 4.340 0.207 0.000 0.215 74 L C 2.273 179.032 176.870 -0.184 0.000 1.072 74 L CA 1.554 56.172 54.840 -0.370 0.000 0.758 74 L CB -0.331 41.615 42.059 -0.189 0.000 0.889 74 L HN 0.184 nan 8.230 nan 0.000 0.433 75 L N -0.369 120.803 121.223 -0.085 0.000 2.043 75 L HA -0.306 4.158 4.340 0.207 0.000 0.212 75 L C 2.664 179.544 176.870 0.017 0.000 1.075 75 L CA 1.738 56.552 54.840 -0.042 0.000 0.752 75 L CB -0.629 41.395 42.059 -0.058 0.000 0.891 75 L HN 0.286 nan 8.230 nan 0.000 0.432 76 K N -1.068 119.363 120.400 0.053 0.000 2.211 76 K HA -0.160 4.284 4.320 0.207 0.000 0.204 76 K C 1.895 178.480 176.600 -0.024 0.000 1.047 76 K CA 1.052 57.388 56.287 0.081 0.000 0.935 76 K CB -0.136 32.414 32.500 0.083 0.000 0.728 76 K HN 0.520 nan 8.250 nan 0.000 0.452 77 H N -0.956 118.074 119.070 -0.067 0.000 2.562 77 H HA 0.117 4.797 4.556 0.207 0.000 0.267 77 H C 0.259 175.600 175.328 0.022 0.000 0.959 77 H CA 0.092 56.101 56.048 -0.065 0.000 1.204 77 H CB 0.375 30.004 29.762 -0.221 0.000 1.430 77 H HN 0.039 nan 8.280 nan 0.000 0.545 78 M N 1.909 121.580 119.600 0.118 0.000 2.266 78 M HA 0.107 4.712 4.480 0.207 0.000 0.340 78 M C -0.216 176.145 176.300 0.100 0.000 1.486 78 M CA 0.517 55.923 55.300 0.177 0.000 1.209 78 M CB -0.080 32.569 32.600 0.083 0.000 1.714 78 M HN -0.007 nan 8.290 nan 0.000 0.459 79 K N 2.776 123.236 120.400 0.099 0.000 2.753 79 K HA 0.375 4.819 4.320 0.207 0.000 0.185 79 K C -1.102 175.360 176.600 -0.230 0.000 1.071 79 K CA -0.309 55.969 56.287 -0.015 0.000 0.999 79 K CB 1.091 33.624 32.500 0.055 0.000 1.244 79 K HN 0.619 nan 8.250 nan 0.000 0.594 80 H N -0.674 118.125 119.070 -0.452 0.000 3.038 80 H HA 0.136 4.816 4.556 0.208 0.000 0.362 80 H C 0.178 175.322 175.328 -0.307 0.000 1.167 80 H CA -0.477 55.226 56.048 -0.575 0.000 1.197 80 H CB 1.562 30.602 29.762 -1.204 0.000 1.840 80 H HN 0.299 nan 8.280 nan 0.000 0.540 81 E N 1.969 121.900 120.200 -0.449 0.000 2.160 81 E HA -0.168 4.306 4.350 0.207 0.000 0.195 81 E C 0.254 176.829 176.600 -0.043 0.000 0.991 81 E CA 1.475 57.751 56.400 -0.206 0.000 0.810 81 E CB 0.068 29.624 29.700 -0.241 0.000 0.742 81 E HN 0.570 nan 8.360 nan 0.000 0.466 82 N N -0.391 118.428 118.700 0.198 0.000 2.251 82 N HA 0.090 4.954 4.740 0.207 0.000 0.217 82 N C -1.286 174.207 175.510 -0.028 0.000 1.124 82 N CA -0.253 52.838 53.050 0.069 0.000 0.843 82 N CB 1.195 39.699 38.487 0.028 0.000 1.024 82 N HN -0.155 nan 8.380 nan 0.000 0.501 83 V N 0.844 120.748 119.914 -0.017 0.000 2.925 83 V HA 0.301 4.545 4.120 0.207 0.000 0.311 83 V C 0.030 176.096 176.094 -0.046 0.000 1.104 83 V CA -1.204 61.052 62.300 -0.074 0.000 0.954 83 V CB 2.645 34.402 31.823 -0.110 0.000 1.022 83 V HN 0.115 nan 8.190 nan 0.000 0.427 84 I N 2.437 122.975 120.570 -0.053 0.000 2.815 84 I HA 0.430 4.724 4.170 0.207 0.000 0.291 84 I C 0.695 176.810 176.117 -0.004 0.000 1.209 84 I CA 0.911 62.192 61.300 -0.031 0.000 1.431 84 I CB 0.617 38.571 38.000 -0.077 0.000 1.351 84 I HN 0.808 nan 8.210 nan 0.000 0.585 85 G N 7.026 115.848 108.800 0.035 0.000 2.533 85 G HA2 0.508 4.592 3.960 0.207 0.000 0.304 85 G HA3 0.508 4.592 3.960 0.207 0.000 0.304 85 G C -1.330 173.590 174.900 0.034 0.000 1.263 85 G CA -0.821 44.305 45.100 0.044 0.000 0.964 85 G HN 0.603 nan 8.290 nan 0.000 0.479 86 L N 1.925 123.180 121.223 0.053 0.000 2.261 86 L HA 0.168 4.632 4.340 0.207 0.000 0.289 86 L C 0.891 177.821 176.870 0.100 0.000 1.059 86 L CA -0.783 54.068 54.840 0.018 0.000 0.816 86 L CB 1.320 43.367 42.059 -0.020 0.000 1.191 86 L HN 0.416 nan 8.230 nan 0.000 0.431 87 L N 2.638 123.863 121.223 0.003 0.000 2.109 87 L HA 0.088 4.552 4.340 0.207 0.000 0.207 87 L C 0.446 177.412 176.870 0.160 0.000 1.086 87 L CA 1.346 56.219 54.840 0.054 0.000 0.760 87 L CB -0.422 41.591 42.059 -0.076 0.000 0.910 87 L HN 0.612 nan 8.230 nan 0.000 0.437 88 D N -2.883 117.472 120.400 -0.076 0.000 2.683 88 D HA 0.405 5.169 4.640 0.207 0.000 0.246 88 D C -1.608 174.413 176.300 -0.464 0.000 1.238 88 D CA -0.297 53.591 54.000 -0.187 0.000 0.759 88 D CB 1.930 42.862 40.800 0.220 0.000 1.349 88 D HN -0.293 nan 8.370 nan 0.000 0.426 89 V N 3.069 122.645 119.914 -0.564 0.000 2.733 89 V HA 0.895 5.139 4.120 0.207 0.000 0.306 89 V C -1.618 174.466 176.094 -0.017 0.000 1.084 89 V CA -0.475 61.608 62.300 -0.362 0.000 0.905 89 V CB 1.166 32.722 31.823 -0.446 0.000 1.010 89 V HN 0.540 nan 8.190 nan 0.000 0.424 90 F N 2.656 122.639 119.950 0.055 0.000 2.662 90 F HA 0.915 5.567 4.527 0.208 0.000 0.312 90 F C -0.683 175.297 175.800 0.299 0.000 1.113 90 F CA -0.672 57.432 58.000 0.173 0.000 0.951 90 F CB 1.843 40.956 39.000 0.189 0.000 1.344 90 F HN 0.549 nan 8.300 nan 0.000 0.462 91 T N 1.284 116.196 114.554 0.595 0.000 2.912 91 T HA 0.472 4.946 4.350 0.207 0.000 0.299 91 T C -2.240 172.679 174.700 0.365 0.000 1.052 91 T CA -1.925 60.505 62.100 0.549 0.000 0.996 91 T CB 1.905 71.129 68.868 0.594 0.000 1.070 91 T HN 0.556 nan 8.240 nan 0.000 0.465 92 P HA 0.122 nan 4.420 nan 0.000 0.225 92 P C 0.501 177.659 177.300 -0.236 0.000 1.148 92 P CA 0.200 63.037 63.100 -0.438 0.000 0.779 92 P CB -0.215 31.372 31.700 -0.189 0.000 0.780 93 A N 0.879 123.746 122.820 0.079 0.000 2.531 93 A HA 0.048 4.492 4.320 0.207 0.000 0.236 93 A C 1.338 178.990 177.584 0.113 0.000 1.062 93 A CA 0.113 52.237 52.037 0.144 0.000 0.760 93 A CB -0.033 19.177 19.000 0.349 0.000 0.995 93 A HN 0.091 nan 8.150 nan 0.000 0.501 94 R N 0.346 120.893 120.500 0.078 0.000 2.308 94 R HA 0.134 4.598 4.340 0.207 0.000 0.202 94 R C 0.163 176.530 176.300 0.113 0.000 0.898 94 R CA 0.896 57.043 56.100 0.078 0.000 1.046 94 R CB 0.238 30.556 30.300 0.030 0.000 1.026 94 R HN 0.853 nan 8.270 nan 0.000 0.512 95 S N -1.091 114.656 115.700 0.078 0.000 2.607 95 S HA 0.165 4.759 4.470 0.207 0.000 0.273 95 S C 0.382 174.794 174.600 -0.313 0.000 1.148 95 S CA -0.891 57.293 58.200 -0.027 0.000 0.833 95 S CB 1.566 64.740 63.200 -0.043 0.000 1.130 95 S HN -0.003 nan 8.310 nan 0.000 0.470 96 L N 1.441 122.253 121.223 -0.686 0.000 2.042 96 L HA -0.017 4.447 4.340 0.207 0.000 0.210 96 L C 2.112 178.773 176.870 -0.350 0.000 1.076 96 L CA 2.273 56.554 54.840 -0.932 0.000 0.749 96 L CB -1.251 40.386 42.059 -0.703 0.000 0.893 96 L HN 0.884 nan 8.230 nan 0.000 0.432 97 E N 0.202 120.276 120.200 -0.209 0.000 2.110 97 E HA -0.234 4.240 4.350 0.207 0.000 0.193 97 E C 1.762 178.329 176.600 -0.056 0.000 0.988 97 E CA 1.492 57.827 56.400 -0.107 0.000 0.804 97 E CB -0.354 29.300 29.700 -0.077 0.000 0.745 97 E HN 0.823 nan 8.360 nan 0.000 0.458 98 E N 0.198 120.380 120.200 -0.030 0.000 2.465 98 E HA -0.020 4.454 4.350 0.207 0.000 0.191 98 E C -0.282 176.382 176.600 0.106 0.000 1.053 98 E CA -0.434 55.981 56.400 0.025 0.000 0.869 98 E CB -0.118 29.598 29.700 0.026 0.000 0.977 98 E HN 0.095 nan 8.360 nan 0.000 0.483 99 F N 2.428 122.320 119.950 -0.098 0.000 2.494 99 F HA 0.211 4.862 4.527 0.207 0.000 0.369 99 F C 0.483 176.309 175.800 0.045 0.000 1.098 99 F CA -0.357 57.633 58.000 -0.015 0.000 1.154 99 F CB 0.437 39.354 39.000 -0.138 0.000 1.103 99 F HN -0.078 nan 8.300 nan 0.000 0.549 100 N N 3.097 121.719 118.700 -0.130 0.000 2.149 100 N HA 0.033 4.897 4.740 0.207 0.000 0.229 100 N C -0.954 174.468 175.510 -0.145 0.000 1.284 100 N CA 0.078 53.065 53.050 -0.105 0.000 0.864 100 N CB 0.784 39.257 38.487 -0.024 0.000 1.169 100 N HN 0.531 nan 8.380 nan 0.000 0.478 101 D N 0.719 121.025 120.400 -0.155 0.000 2.527 101 D HA 0.434 5.198 4.640 0.207 0.000 0.233 101 D C -0.711 175.519 176.300 -0.117 0.000 1.063 101 D CA -0.335 53.538 54.000 -0.211 0.000 0.880 101 D CB 3.521 44.207 40.800 -0.189 0.000 1.457 101 D HN -0.324 nan 8.370 nan 0.000 0.475 102 V N 1.884 121.619 119.914 -0.299 0.000 2.623 102 V HA 0.305 4.549 4.120 0.207 0.000 0.304 102 V C -1.396 174.415 176.094 -0.473 0.000 1.054 102 V CA -0.745 61.450 62.300 -0.175 0.000 0.882 102 V CB 1.363 33.126 31.823 -0.100 0.000 1.002 102 V HN 0.414 nan 8.190 nan 0.000 0.424 103 Y N 4.541 124.494 120.300 -0.578 0.000 2.352 103 Y HA 0.693 5.368 4.550 0.207 0.000 0.339 103 Y C 0.022 175.488 175.900 -0.724 0.000 0.992 103 Y CA -0.887 56.734 58.100 -0.798 0.000 1.100 103 Y CB 1.584 39.209 38.460 -1.392 0.000 1.192 103 Y HN 0.425 nan 8.280 nan 0.000 0.458 104 L N 3.930 124.958 121.223 -0.325 0.000 2.322 104 L HA 0.756 5.220 4.340 0.207 0.000 0.279 104 L C -0.764 175.987 176.870 -0.199 0.000 1.036 104 L CA -1.186 53.498 54.840 -0.260 0.000 0.807 104 L CB 1.400 43.345 42.059 -0.189 0.000 1.226 104 L HN 0.294 nan 8.230 nan 0.000 0.433 105 V N 1.037 120.839 119.914 -0.187 0.000 2.487 105 V HA 0.624 4.868 4.120 0.207 0.000 0.298 105 V C 0.122 176.147 176.094 -0.116 0.000 1.028 105 V CA -0.417 61.792 62.300 -0.151 0.000 0.860 105 V CB 1.742 33.454 31.823 -0.186 0.000 0.991 105 V HN 0.969 nan 8.190 nan 0.000 0.427 106 T N 0.156 114.660 114.554 -0.083 0.000 2.864 106 T HA 0.522 4.996 4.350 0.207 0.000 0.289 106 T C -0.317 174.344 174.700 -0.065 0.000 1.082 106 T CA -0.824 61.233 62.100 -0.071 0.000 1.009 106 T CB 1.397 70.259 68.868 -0.010 0.000 1.234 106 T HN 0.561 nan 8.240 nan 0.000 0.526 107 H N 0.432 119.522 119.070 0.033 0.000 2.972 107 H HA 0.131 4.810 4.556 0.206 0.000 0.343 107 H C 0.084 175.447 175.328 0.059 0.000 1.054 107 H CA -0.287 55.789 56.048 0.047 0.000 1.412 107 H CB 0.525 30.310 29.762 0.038 0.000 1.385 107 H HN 0.418 nan 8.280 nan 0.000 0.600 108 L N 4.536 125.875 121.223 0.192 0.000 2.500 108 L HA -0.022 4.442 4.340 0.207 0.000 0.272 108 L C 0.242 177.201 176.870 0.150 0.000 1.149 108 L CA 0.435 55.365 54.840 0.151 0.000 0.897 108 L CB 0.000 42.141 42.059 0.136 0.000 1.178 108 L HN 0.471 nan 8.230 nan 0.000 0.473 109 M N 5.743 125.436 119.600 0.155 0.000 2.628 109 M HA 0.280 4.884 4.480 0.207 0.000 0.327 109 M C 1.138 177.524 176.300 0.142 0.000 1.223 109 M CA -0.119 55.277 55.300 0.161 0.000 1.221 109 M CB 0.364 33.106 32.600 0.237 0.000 1.202 109 M HN 0.731 nan 8.290 nan 0.000 0.473 110 G N 1.674 110.533 108.800 0.097 0.000 2.712 110 G HA2 0.360 4.444 3.960 0.207 0.000 0.212 110 G HA3 0.360 4.444 3.960 0.207 0.000 0.212 110 G C 0.392 175.324 174.900 0.053 0.000 1.142 110 G CA 0.205 45.344 45.100 0.066 0.000 0.789 110 G HN 0.675 nan 8.290 nan 0.000 0.535 111 A N 0.663 123.523 122.820 0.067 0.000 2.422 111 A HA 0.625 5.069 4.320 0.207 0.000 0.302 111 A C -0.980 176.647 177.584 0.072 0.000 1.041 111 A CA -0.625 51.446 52.037 0.055 0.000 0.708 111 A CB 1.653 20.681 19.000 0.046 0.000 1.257 111 A HN 0.190 nan 8.150 nan 0.000 0.414 112 D N 0.960 121.399 120.400 0.064 0.000 2.487 112 D HA 0.368 5.132 4.640 0.207 0.000 0.262 112 D C 0.962 177.280 176.300 0.029 0.000 1.130 112 D CA -0.722 53.319 54.000 0.069 0.000 1.038 112 D CB 0.371 41.231 40.800 0.099 0.000 1.142 112 D HN 0.253 nan 8.370 nan 0.000 0.575 113 L N 0.606 121.831 121.223 0.002 0.000 2.043 113 L HA -0.160 4.304 4.340 0.207 0.000 0.212 113 L C 1.489 178.355 176.870 -0.006 0.000 1.075 113 L CA 1.997 56.824 54.840 -0.022 0.000 0.752 113 L CB -1.266 40.753 42.059 -0.067 0.000 0.891 113 L HN 0.515 nan 8.230 nan 0.000 0.432 114 N N -0.540 118.162 118.700 0.004 0.000 2.084 114 N HA -0.215 4.649 4.740 0.207 0.000 0.190 114 N C 1.448 176.975 175.510 0.028 0.000 1.030 114 N CA 1.585 54.648 53.050 0.022 0.000 0.849 114 N CB -0.314 38.192 38.487 0.031 0.000 1.012 114 N HN 0.536 nan 8.380 nan 0.000 0.423 115 N N 0.249 118.965 118.700 0.026 0.000 2.272 115 N HA -0.108 4.756 4.740 0.207 0.000 0.185 115 N C 1.091 176.623 175.510 0.038 0.000 1.014 115 N CA 0.702 53.769 53.050 0.029 0.000 0.870 115 N CB 0.141 38.644 38.487 0.028 0.000 0.975 115 N HN 0.242 nan 8.380 nan 0.000 0.433 116 I N -0.532 120.063 120.570 0.041 0.000 2.927 116 I HA -0.006 4.288 4.170 0.207 0.000 0.268 116 I C 1.774 177.932 176.117 0.068 0.000 1.153 116 I CA 0.718 62.054 61.300 0.060 0.000 1.459 116 I CB -0.396 37.645 38.000 0.069 0.000 1.149 116 I HN -0.028 nan 8.210 nan 0.000 0.443 117 V N 0.435 120.375 119.914 0.043 0.000 2.599 117 V HA -0.015 4.229 4.120 0.207 0.000 0.245 117 V C 0.981 177.100 176.094 0.041 0.000 1.046 117 V CA 0.537 62.858 62.300 0.034 0.000 1.065 117 V CB -0.484 31.335 31.823 -0.006 0.000 0.703 117 V HN 0.416 nan 8.190 nan 0.000 0.464 118 K N 0.047 120.471 120.400 0.040 0.000 3.129 118 K HA -0.228 4.216 4.320 0.207 0.000 0.273 118 K C 0.569 177.195 176.600 0.042 0.000 1.123 118 K CA 0.554 56.866 56.287 0.042 0.000 0.800 118 K CB -1.895 30.629 32.500 0.041 0.000 1.238 118 K HN 0.440 nan 8.250 nan 0.000 0.492 119 S N -1.594 114.133 115.700 0.045 0.000 3.261 119 S HA -0.189 4.405 4.470 0.207 0.000 0.287 119 S C 0.138 174.758 174.600 0.033 0.000 1.281 119 S CA 1.424 59.651 58.200 0.044 0.000 1.053 119 S CB -0.596 62.632 63.200 0.047 0.000 1.251 119 S HN 0.463 nan 8.310 nan 0.000 0.659 120 Q N 1.100 120.920 119.800 0.033 0.000 2.227 120 Q HA 0.401 4.865 4.340 0.207 0.000 0.245 120 Q C 0.354 176.372 176.000 0.030 0.000 0.926 120 Q CA -0.351 55.472 55.803 0.033 0.000 0.895 120 Q CB 0.659 29.423 28.738 0.043 0.000 1.230 120 Q HN 0.351 nan 8.270 nan 0.000 0.450 121 K N 1.657 122.075 120.400 0.030 0.000 2.448 121 K HA 0.157 4.601 4.320 0.207 0.000 0.278 121 K C -0.055 176.574 176.600 0.049 0.000 1.009 121 K CA 0.159 56.466 56.287 0.033 0.000 0.995 121 K CB 0.367 32.888 32.500 0.034 0.000 0.917 121 K HN 0.374 nan 8.250 nan 0.000 0.481 122 L N 1.709 122.960 121.223 0.045 0.000 2.352 122 L HA 0.263 4.727 4.340 0.207 0.000 0.269 122 L C 0.978 177.915 176.870 0.112 0.000 1.034 122 L CA -0.942 53.950 54.840 0.086 0.000 0.806 122 L CB 1.437 43.490 42.059 -0.009 0.000 1.244 122 L HN 0.732 nan 8.230 nan 0.000 0.447 123 T N -3.412 111.242 114.554 0.168 0.000 2.900 123 T HA -0.031 4.443 4.350 0.207 0.000 0.307 123 T C 0.672 175.472 174.700 0.168 0.000 1.065 123 T CA -0.306 61.882 62.100 0.146 0.000 1.105 123 T CB 1.033 69.979 68.868 0.131 0.000 0.979 123 T HN 0.721 nan 8.240 nan 0.000 0.544 124 D N 0.814 121.299 120.400 0.141 0.000 2.117 124 D HA -0.141 4.623 4.640 0.207 0.000 0.197 124 D C 1.532 177.936 176.300 0.173 0.000 0.987 124 D CA 1.387 55.488 54.000 0.168 0.000 0.829 124 D CB -0.136 40.756 40.800 0.154 0.000 0.961 124 D HN 0.640 nan 8.370 nan 0.000 0.460 125 D N -0.954 119.535 120.400 0.148 0.000 2.123 125 D HA -0.200 4.564 4.640 0.207 0.000 0.196 125 D C 1.841 178.317 176.300 0.293 0.000 0.992 125 D CA 0.976 55.081 54.000 0.175 0.000 0.833 125 D CB -0.396 40.473 40.800 0.115 0.000 0.954 125 D HN 0.384 nan 8.370 nan 0.000 0.455 126 H N 0.745 119.906 119.070 0.151 0.000 2.357 126 H HA -0.064 4.616 4.556 0.208 0.000 0.301 126 H C 2.122 177.561 175.328 0.186 0.000 1.082 126 H CA 1.386 57.537 56.048 0.172 0.000 1.342 126 H CB -0.455 29.381 29.762 0.122 0.000 1.389 126 H HN 0.068 nan 8.280 nan 0.000 0.511 127 V N 0.384 120.423 119.914 0.208 0.000 2.427 127 V HA -0.201 4.043 4.120 0.207 0.000 0.248 127 V C 1.998 178.253 176.094 0.268 0.000 1.051 127 V CA 1.961 64.352 62.300 0.150 0.000 1.048 127 V CB -0.377 31.512 31.823 0.110 0.000 0.666 127 V HN 0.450 nan 8.190 nan 0.000 0.456 128 Q N -0.719 119.243 119.800 0.270 0.000 2.077 128 Q HA -0.237 4.227 4.340 0.207 0.000 0.206 128 Q C 2.104 178.292 176.000 0.314 0.000 0.989 128 Q CA 2.474 58.440 55.803 0.273 0.000 0.853 128 Q CB -0.422 28.391 28.738 0.126 0.000 0.907 128 Q HN 0.767 nan 8.270 nan 0.000 0.418 129 F N 0.839 120.741 119.950 -0.080 0.000 2.146 129 F HA -0.131 4.521 4.527 0.208 0.000 0.298 129 F C 1.732 177.463 175.800 -0.114 0.000 1.096 129 F CA 1.164 58.911 58.000 -0.421 0.000 1.275 129 F CB -0.177 38.627 39.000 -0.326 0.000 1.008 129 F HN -0.038 nan 8.300 nan 0.000 0.480 130 L N -0.436 120.711 121.223 -0.126 0.000 2.072 130 L HA -0.205 4.259 4.340 0.207 0.000 0.205 130 L C 2.371 179.140 176.870 -0.169 0.000 1.079 130 L CA 0.582 55.279 54.840 -0.237 0.000 0.752 130 L CB -0.568 41.401 42.059 -0.151 0.000 0.906 130 L HN 0.091 nan 8.230 nan 0.000 0.436 131 I N -1.119 119.454 120.570 0.005 0.000 2.439 131 I HA -0.276 4.018 4.170 0.207 0.000 0.251 131 I C 2.443 178.474 176.117 -0.143 0.000 1.139 131 I CA 1.382 62.709 61.300 0.046 0.000 1.438 131 I CB -1.109 37.072 38.000 0.301 0.000 1.085 131 I HN 0.266 nan 8.210 nan 0.000 0.427 132 Y N 2.276 122.391 120.300 -0.310 0.000 2.145 132 Y HA -0.265 4.410 4.550 0.208 0.000 0.286 132 Y C 2.710 178.359 175.900 -0.418 0.000 1.145 132 Y CA 1.881 59.595 58.100 -0.644 0.000 1.148 132 Y CB -0.340 37.882 38.460 -0.396 0.000 0.981 132 Y HN 0.196 nan 8.280 nan 0.000 0.507 133 Q N 0.029 119.577 119.800 -0.420 0.000 2.084 133 Q HA -0.169 4.295 4.340 0.207 0.000 0.202 133 Q C 2.328 178.104 176.000 -0.373 0.000 0.978 133 Q CA 2.112 57.662 55.803 -0.421 0.000 0.844 133 Q CB -0.222 28.262 28.738 -0.423 0.000 0.898 133 Q HN 0.584 nan 8.270 nan 0.000 0.426 134 I N 0.596 120.974 120.570 -0.321 0.000 2.163 134 I HA -0.320 3.974 4.170 0.207 0.000 0.243 134 I C 2.124 178.059 176.117 -0.304 0.000 1.085 134 I CA 1.246 62.382 61.300 -0.273 0.000 1.347 134 I CB -0.312 37.562 38.000 -0.211 0.000 1.044 134 I HN 0.198 nan 8.210 nan 0.000 0.408 135 L N 0.078 121.087 121.223 -0.356 0.000 2.217 135 L HA -0.141 4.323 4.340 0.207 0.000 0.211 135 L C 2.740 179.394 176.870 -0.360 0.000 1.107 135 L CA 0.983 55.622 54.840 -0.335 0.000 0.783 135 L CB -0.492 41.348 42.059 -0.366 0.000 0.919 135 L HN 0.216 nan 8.230 nan 0.000 0.442 136 R N 0.290 120.506 120.500 -0.472 0.000 2.073 136 R HA -0.092 4.372 4.340 0.207 0.000 0.229 136 R C 2.274 178.390 176.300 -0.307 0.000 1.120 136 R CA 1.287 57.168 56.100 -0.365 0.000 0.967 136 R CB -0.400 29.618 30.300 -0.471 0.000 0.862 136 R HN 0.323 nan 8.270 nan 0.000 0.436 137 G N 1.157 109.740 108.800 -0.361 0.000 2.422 137 G HA2 -0.238 3.846 3.960 0.207 0.000 0.218 137 G HA3 -0.238 3.846 3.960 0.207 0.000 0.218 137 G C 1.249 175.915 174.900 -0.390 0.000 1.146 137 G CA 0.387 45.175 45.100 -0.519 0.000 0.769 137 G HN 0.231 nan 8.290 nan 0.000 0.547 138 L N 0.766 121.781 121.223 -0.347 0.000 2.093 138 L HA 0.119 4.583 4.340 0.207 0.000 0.208 138 L C 2.690 179.293 176.870 -0.445 0.000 1.085 138 L CA 1.888 56.462 54.840 -0.443 0.000 0.755 138 L CB -0.511 41.291 42.059 -0.429 0.000 0.904 138 L HN 0.278 nan 8.230 nan 0.000 0.435 139 K N -1.616 118.640 120.400 -0.240 0.000 2.074 139 K HA -0.294 4.150 4.320 0.207 0.000 0.209 139 K C 2.311 178.885 176.600 -0.044 0.000 1.048 139 K CA 2.089 58.325 56.287 -0.086 0.000 0.926 139 K CB -0.444 32.038 32.500 -0.031 0.000 0.713 139 K HN 0.369 nan 8.250 nan 0.000 0.444 140 Y N 1.175 121.334 120.300 -0.236 0.000 2.133 140 Y HA -0.144 4.530 4.550 0.206 0.000 0.287 140 Y C 1.914 177.735 175.900 -0.132 0.000 1.134 140 Y CA 1.712 59.699 58.100 -0.188 0.000 1.133 140 Y CB -0.138 38.081 38.460 -0.402 0.000 0.987 140 Y HN -0.006 nan 8.280 nan 0.000 0.502 141 I N -0.119 120.430 120.570 -0.035 0.000 2.151 141 I HA -0.425 3.869 4.170 0.207 0.000 0.243 141 I C 2.214 178.335 176.117 0.005 0.000 1.080 141 I CA 2.130 63.402 61.300 -0.046 0.000 1.339 141 I CB -0.673 37.299 38.000 -0.046 0.000 1.039 141 I HN 0.372 nan 8.210 nan 0.000 0.409 142 H N -0.228 118.819 119.070 -0.038 0.000 2.456 142 H HA -0.121 4.559 4.556 0.206 0.000 0.296 142 H C 2.469 177.771 175.328 -0.042 0.000 1.079 142 H CA 1.148 57.183 56.048 -0.022 0.000 1.322 142 H CB 0.060 29.818 29.762 -0.006 0.000 1.388 142 H HN 0.411 nan 8.280 nan 0.000 0.538 143 S N 0.456 116.173 115.700 0.028 0.000 2.453 143 S HA 0.006 4.600 4.470 0.207 0.000 0.231 143 S C 2.049 176.607 174.600 -0.070 0.000 1.005 143 S CA 0.488 58.668 58.200 -0.033 0.000 0.949 143 S CB 0.099 63.251 63.200 -0.081 0.000 0.774 143 S HN 0.394 nan 8.310 nan 0.000 0.510 144 A N 0.964 123.721 122.820 -0.104 0.000 2.259 144 A HA 0.283 4.727 4.320 0.207 0.000 0.208 144 A C 0.810 178.422 177.584 0.046 0.000 1.201 144 A CA 0.542 52.547 52.037 -0.053 0.000 0.824 144 A CB -0.796 18.140 19.000 -0.108 0.000 0.838 144 A HN 0.488 nan 8.150 nan 0.000 0.485 145 D N -1.407 119.019 120.400 0.043 0.000 2.800 145 D HA -0.149 4.615 4.640 0.207 0.000 0.232 145 D C -0.457 175.892 176.300 0.082 0.000 1.137 145 D CA 0.824 54.855 54.000 0.051 0.000 0.718 145 D CB -1.667 39.150 40.800 0.029 0.000 1.084 145 D HN 0.520 nan 8.370 nan 0.000 0.432 146 I N 0.546 121.186 120.570 0.116 0.000 2.441 146 I HA 0.428 4.722 4.170 0.207 0.000 0.295 146 I C 0.626 176.854 176.117 0.184 0.000 0.994 146 I CA -1.014 60.367 61.300 0.135 0.000 1.144 146 I CB 1.640 39.715 38.000 0.124 0.000 1.314 146 I HN -0.071 nan 8.210 nan 0.000 0.445 147 I N 4.551 125.206 120.570 0.143 0.000 2.378 147 I HA 0.202 4.497 4.170 0.207 0.000 0.291 147 I C 0.869 177.079 176.117 0.155 0.000 0.992 147 I CA -0.433 60.969 61.300 0.170 0.000 1.154 147 I CB 1.649 39.708 38.000 0.098 0.000 1.315 147 I HN 0.675 nan 8.210 nan 0.000 0.448 148 H N 5.950 125.086 119.070 0.110 0.000 2.276 148 H HA -0.027 4.651 4.556 0.204 0.000 0.301 148 H C 1.409 176.752 175.328 0.025 0.000 1.073 148 H CA 2.224 58.299 56.048 0.045 0.000 1.311 148 H CB 0.269 30.041 29.762 0.018 0.000 1.379 148 H HN 0.635 nan 8.280 nan 0.000 0.494 149 R N -1.764 118.881 120.500 0.240 0.000 3.603 149 R HA -0.177 4.287 4.340 0.207 0.000 0.479 149 R C -0.598 175.792 176.300 0.151 0.000 0.745 149 R CA 1.252 57.414 56.100 0.103 0.000 1.476 149 R CB -1.418 28.883 30.300 0.002 0.000 2.147 149 R HN 0.469 nan 8.270 nan 0.000 0.447 150 D N -0.000 120.624 120.400 0.373 0.000 2.992 150 D HA 0.178 4.942 4.640 0.207 0.000 0.372 150 D C -1.249 175.158 176.300 0.177 0.000 1.374 150 D CA -0.359 53.800 54.000 0.264 0.000 0.769 150 D CB 0.410 41.323 40.800 0.188 0.000 1.215 150 D HN 0.033 nan 8.370 nan 0.000 0.473 151 L N 2.153 123.352 121.223 -0.038 0.000 2.360 151 L HA 0.374 4.838 4.340 0.207 0.000 0.276 151 L C -0.049 176.728 176.870 -0.154 0.000 1.121 151 L CA 0.678 55.318 54.840 -0.335 0.000 0.845 151 L CB 0.052 41.922 42.059 -0.316 0.000 1.143 151 L HN 0.184 nan 8.230 nan 0.000 0.452 152 K N 2.757 123.011 120.400 -0.244 0.000 2.625 152 K HA 0.399 4.843 4.320 0.207 0.000 0.284 152 K C -2.818 173.555 176.600 -0.378 0.000 0.984 152 K CA -1.493 54.540 56.287 -0.423 0.000 0.865 152 K CB 0.668 33.030 32.500 -0.230 0.000 1.468 152 K HN 0.028 nan 8.250 nan 0.000 0.407 153 P HA -0.303 nan 4.420 nan 0.000 0.218 153 P C 1.277 178.514 177.300 -0.104 0.000 1.154 153 P CA 2.381 65.332 63.100 -0.249 0.000 0.872 153 P CB 0.050 31.627 31.700 -0.205 0.000 0.790 154 S N -2.073 113.591 115.700 -0.059 0.000 2.481 154 S HA -0.085 4.509 4.470 0.207 0.000 0.231 154 S C 1.424 176.128 174.600 0.174 0.000 0.996 154 S CA 0.975 59.210 58.200 0.058 0.000 0.942 154 S CB -1.309 61.925 63.200 0.056 0.000 0.768 154 S HN 0.252 nan 8.310 nan 0.000 0.520 155 N N 0.606 119.340 118.700 0.057 0.000 2.313 155 N HA 0.337 5.201 4.740 0.207 0.000 0.207 155 N C -1.057 174.401 175.510 -0.087 0.000 1.141 155 N CA -0.068 52.993 53.050 0.019 0.000 0.830 155 N CB 0.151 38.644 38.487 0.011 0.000 1.008 155 N HN 0.368 nan 8.380 nan 0.000 0.481 156 L N 1.130 122.323 121.223 -0.050 0.000 2.345 156 L HA 0.528 4.992 4.340 0.207 0.000 0.274 156 L C -0.390 176.468 176.870 -0.021 0.000 0.999 156 L CA -0.815 53.975 54.840 -0.083 0.000 0.849 156 L CB 1.596 43.583 42.059 -0.120 0.000 1.220 156 L HN -0.058 nan 8.230 nan 0.000 0.422 157 A N 3.994 126.796 122.820 -0.030 0.000 2.366 157 A HA 0.699 5.143 4.320 0.207 0.000 0.272 157 A C -0.309 177.268 177.584 -0.012 0.000 1.135 157 A CA -0.233 51.816 52.037 0.019 0.000 0.804 157 A CB 0.605 19.615 19.000 0.017 0.000 1.064 157 A HN 0.431 nan 8.150 nan 0.000 0.499 158 V N 4.215 124.135 119.914 0.011 0.000 2.623 158 V HA 0.290 4.534 4.120 0.207 0.000 0.304 158 V C -0.423 175.688 176.094 0.029 0.000 1.054 158 V CA -1.061 61.241 62.300 0.003 0.000 0.882 158 V CB 1.766 33.589 31.823 -0.000 0.000 1.002 158 V HN 1.094 nan 8.190 nan 0.000 0.424 159 N N 2.950 121.668 118.700 0.029 0.000 2.413 159 N HA 0.192 5.057 4.740 0.207 0.000 0.266 159 N C 0.903 176.449 175.510 0.059 0.000 1.238 159 N CA -0.333 52.741 53.050 0.041 0.000 0.972 159 N CB 0.437 38.941 38.487 0.028 0.000 1.210 159 N HN 0.791 nan 8.380 nan 0.000 0.547 160 E N -1.622 118.611 120.200 0.054 0.000 2.338 160 E HA -0.162 4.312 4.350 0.207 0.000 0.197 160 E C -0.255 176.384 176.600 0.065 0.000 1.007 160 E CA 0.972 57.407 56.400 0.058 0.000 0.849 160 E CB -0.321 29.405 29.700 0.043 0.000 0.774 160 E HN 0.489 nan 8.360 nan 0.000 0.506 161 D N 0.664 121.107 120.400 0.071 0.000 2.352 161 D HA 0.039 4.803 4.640 0.207 0.000 0.232 161 D C 0.020 176.438 176.300 0.195 0.000 1.055 161 D CA 0.308 54.363 54.000 0.092 0.000 0.891 161 D CB 0.242 41.088 40.800 0.076 0.000 0.897 161 D HN -0.007 nan 8.370 nan 0.000 0.529 162 S N -0.015 115.799 115.700 0.191 0.000 3.476 162 S HA -0.212 4.382 4.470 0.207 0.000 0.309 162 S C 0.086 174.772 174.600 0.143 0.000 1.222 162 S CA 0.497 58.846 58.200 0.248 0.000 0.922 162 S CB -1.250 62.235 63.200 0.475 0.000 1.023 162 S HN 0.479 nan 8.310 nan 0.000 0.591 163 E N 0.271 120.536 120.200 0.109 0.000 2.289 163 E HA 0.546 5.020 4.350 0.207 0.000 0.278 163 E C -0.063 176.494 176.600 -0.072 0.000 1.032 163 E CA -0.180 56.222 56.400 0.003 0.000 0.854 163 E CB 1.088 30.819 29.700 0.051 0.000 1.046 163 E HN 0.437 nan 8.360 nan 0.000 0.409 164 L N 2.590 123.726 121.223 -0.145 0.000 2.381 164 L HA 0.514 4.978 4.340 0.207 0.000 0.268 164 L C -1.353 175.441 176.870 -0.127 0.000 0.997 164 L CA -0.627 54.127 54.840 -0.143 0.000 0.818 164 L CB 1.245 43.179 42.059 -0.208 0.000 1.310 164 L HN 0.388 nan 8.230 nan 0.000 0.416 165 K N 5.606 125.943 120.400 -0.106 0.000 2.397 165 K HA 0.519 4.963 4.320 0.207 0.000 0.253 165 K C -1.136 175.391 176.600 -0.121 0.000 0.932 165 K CA -0.657 55.569 56.287 -0.102 0.000 0.795 165 K CB 2.445 34.899 32.500 -0.077 0.000 1.159 165 K HN 0.537 nan 8.250 nan 0.000 0.424 166 I N 5.042 125.533 120.570 -0.131 0.000 2.529 166 I HA 0.132 4.426 4.170 0.207 0.000 0.284 166 I C -0.117 175.934 176.117 -0.110 0.000 1.082 166 I CA -0.276 60.943 61.300 -0.135 0.000 1.406 166 I CB 0.075 37.991 38.000 -0.139 0.000 1.405 166 I HN 0.411 nan 8.210 nan 0.000 0.548 167 L N 3.420 124.570 121.223 -0.121 0.000 2.503 167 L HA 0.745 5.209 4.340 0.207 0.000 0.248 167 L C -1.199 175.630 176.870 -0.069 0.000 1.126 167 L CA -0.772 53.964 54.840 -0.172 0.000 0.929 167 L CB 1.240 43.062 42.059 -0.395 0.000 1.544 167 L HN 0.291 nan 8.230 nan 0.000 0.404 168 D N -0.781 119.511 120.400 -0.180 0.000 2.476 168 D HA 0.388 5.152 4.640 0.207 0.000 0.251 168 D C -0.093 176.115 176.300 -0.154 0.000 1.291 168 D CA -0.321 53.613 54.000 -0.110 0.000 0.939 168 D CB 0.982 41.660 40.800 -0.203 0.000 1.221 168 D HN 0.532 nan 8.370 nan 0.000 0.567 169 F N 2.324 122.279 119.950 0.009 0.000 2.451 169 F HA 0.143 4.793 4.527 0.205 0.000 0.299 169 F C 1.925 177.706 175.800 -0.032 0.000 1.101 169 F CA 1.110 59.102 58.000 -0.013 0.000 1.436 169 F CB 0.201 39.197 39.000 -0.008 0.000 1.074 169 F HN 0.624 nan 8.300 nan 0.000 0.553 186 R N 1.088 121.507 120.500 -0.134 0.000 2.393 186 R HA 0.111 4.575 4.340 0.207 0.000 0.244 186 R C 0.573 176.989 176.300 0.193 0.000 0.920 186 R CA -0.184 55.950 56.100 0.056 0.000 1.076 186 R CB 0.027 30.368 30.300 0.067 0.000 1.119 186 R HN 0.502 nan 8.270 nan 0.000 0.524 187 W N 0.304 121.607 121.300 0.006 0.000 2.525 187 W HA -0.014 4.763 4.660 0.196 0.000 0.259 187 W C 0.362 176.716 176.519 -0.274 0.000 1.253 187 W CA 0.460 57.694 57.345 -0.184 0.000 1.262 187 W CB -0.369 28.851 29.460 -0.400 0.000 1.122 187 W HN 0.216 nan 8.180 nan 0.000 0.607 188 Y N -0.924 119.610 120.300 0.390 0.000 2.481 188 Y HA 0.273 4.947 4.550 0.207 0.000 0.247 188 Y C 1.174 177.291 175.900 0.362 0.000 1.151 188 Y CA -0.551 57.752 58.100 0.337 0.000 1.238 188 Y CB -0.237 38.347 38.460 0.208 0.000 1.179 188 Y HN -0.405 nan 8.280 nan 0.000 0.524 189 R N 1.498 122.214 120.500 0.360 0.000 2.438 189 R HA 0.458 4.922 4.340 0.207 0.000 0.287 189 R C 0.358 176.695 176.300 0.062 0.000 1.077 189 R CA -0.249 55.968 56.100 0.195 0.000 1.034 189 R CB 0.684 31.030 30.300 0.077 0.000 0.993 189 R HN 0.186 nan 8.270 nan 0.000 0.459 190 A N 5.593 128.334 122.820 -0.132 0.000 2.531 190 A HA 0.078 4.522 4.320 0.207 0.000 0.236 190 A C -1.288 175.918 177.584 -0.630 0.000 1.062 190 A CA -1.058 50.566 52.037 -0.689 0.000 0.760 190 A CB -0.004 18.767 19.000 -0.382 0.000 0.995 190 A HN 0.566 nan 8.150 nan 0.000 0.501 191 P HA -0.231 nan 4.420 nan 0.000 0.216 191 P C 1.136 178.250 177.300 -0.310 0.000 1.150 191 P CA 1.720 64.492 63.100 -0.546 0.000 0.843 191 P CB 0.032 31.355 31.700 -0.628 0.000 0.787 192 E N 0.398 120.377 120.200 -0.368 0.000 2.204 192 E HA -0.122 4.352 4.350 0.207 0.000 0.194 192 E C 2.125 178.853 176.600 0.214 0.000 0.989 192 E CA 0.906 57.209 56.400 -0.162 0.000 0.824 192 E CB -1.157 28.218 29.700 -0.542 0.000 0.756 192 E HN 0.307 nan 8.360 nan 0.000 0.477 193 I N 0.549 121.098 120.570 -0.036 0.000 2.353 193 I HA -0.154 4.140 4.170 0.207 0.000 0.248 193 I C 2.622 178.774 176.117 0.059 0.000 1.119 193 I CA 0.969 62.215 61.300 -0.090 0.000 1.417 193 I CB -0.216 37.603 38.000 -0.302 0.000 1.078 193 I HN 0.043 nan 8.210 nan 0.000 0.421 194 M N -0.077 119.522 119.600 -0.001 0.000 2.562 194 M HA -0.033 4.571 4.480 0.207 0.000 0.257 194 M C 1.276 177.679 176.300 0.172 0.000 1.099 194 M CA 1.087 56.395 55.300 0.013 0.000 1.099 194 M CB 0.155 32.584 32.600 -0.285 0.000 1.427 194 M HN 0.197 nan 8.290 nan 0.000 0.489 195 L N -0.630 120.719 121.223 0.210 0.000 2.791 195 L HA 0.195 4.659 4.340 0.207 0.000 0.239 195 L C 0.189 177.233 176.870 0.291 0.000 1.203 195 L CA -0.286 54.722 54.840 0.280 0.000 1.002 195 L CB -0.798 41.495 42.059 0.389 0.000 1.295 195 L HN 0.353 nan 8.230 nan 0.000 0.504 196 N N 0.216 119.092 118.700 0.293 0.000 2.701 196 N HA -0.250 4.614 4.740 0.207 0.000 0.250 196 N C -0.027 175.623 175.510 0.233 0.000 1.046 196 N CA 0.207 53.413 53.050 0.261 0.000 0.733 196 N CB -0.279 38.284 38.487 0.127 0.000 0.973 196 N HN 0.420 nan 8.380 nan 0.000 0.541 197 W N -0.361 121.004 121.300 0.109 0.000 2.314 197 W HA -0.010 4.740 4.660 0.150 0.000 0.339 197 W C 1.898 178.210 176.519 -0.345 0.000 1.293 197 W CA 0.965 58.276 57.345 -0.058 0.000 1.288 197 W CB -0.033 29.436 29.460 0.015 0.000 1.186 197 W HN 0.327 nan 8.180 nan 0.000 0.566 198 M N 4.396 123.847 119.600 -0.247 0.000 2.117 198 M HA -0.168 4.436 4.480 0.207 0.000 0.262 198 M C 0.108 176.018 176.300 -0.650 0.000 1.065 198 M CA 1.936 56.942 55.300 -0.490 0.000 1.114 198 M CB -1.379 30.811 32.600 -0.684 0.000 1.361 198 M HN 0.426 nan 8.290 nan 0.000 0.408 199 H N -2.664 116.211 119.070 -0.326 0.000 2.589 199 H HA 0.712 5.392 4.556 0.206 0.000 0.351 199 H C -2.000 173.112 175.328 -0.359 0.000 1.074 199 H CA -2.246 53.598 56.048 -0.339 0.000 1.203 199 H CB -0.286 29.414 29.762 -0.103 0.000 1.558 199 H HN 0.442 nan 8.280 nan 0.000 0.522 200 Y N 1.197 121.607 120.300 0.183 0.000 2.446 200 Y HA 0.337 4.996 4.550 0.181 0.000 0.338 200 Y C 0.398 176.312 175.900 0.023 0.000 1.055 200 Y CA -1.153 56.988 58.100 0.070 0.000 1.101 200 Y CB 1.314 39.802 38.460 0.048 0.000 1.221 200 Y HN 0.787 nan 8.280 nan 0.000 0.460 201 N N -0.368 118.418 118.700 0.144 0.000 2.530 201 N HA 0.231 5.095 4.740 0.207 0.000 0.283 201 N C 0.165 175.667 175.510 -0.012 0.000 1.238 201 N CA -0.799 52.276 53.050 0.041 0.000 0.971 201 N CB 0.520 39.005 38.487 -0.004 0.000 1.195 201 N HN 0.605 nan 8.380 nan 0.000 0.583 202 Q N -1.169 118.548 119.800 -0.138 0.000 2.291 202 Q HA -0.090 4.374 4.340 0.207 0.000 0.205 202 Q C 0.879 176.756 176.000 -0.205 0.000 0.970 202 Q CA 1.601 57.178 55.803 -0.377 0.000 0.876 202 Q CB -0.457 27.782 28.738 -0.832 0.000 0.935 202 Q HN 0.889 nan 8.270 nan 0.000 0.455 203 T N -1.810 112.710 114.554 -0.058 0.000 3.163 203 T HA -0.034 4.440 4.350 0.207 0.000 0.260 203 T C 1.900 176.665 174.700 0.107 0.000 1.156 203 T CA 0.725 62.858 62.100 0.054 0.000 1.072 203 T CB -0.495 68.407 68.868 0.058 0.000 0.937 203 T HN 0.257 nan 8.240 nan 0.000 0.528 204 V N 0.257 120.209 119.914 0.065 0.000 2.392 204 V HA -0.166 4.078 4.120 0.207 0.000 0.249 204 V C 1.994 178.185 176.094 0.161 0.000 1.059 204 V CA 2.032 64.372 62.300 0.066 0.000 1.051 204 V CB -0.730 31.058 31.823 -0.059 0.000 0.658 204 V HN 0.266 nan 8.190 nan 0.000 0.455 205 D N 0.301 120.807 120.400 0.177 0.000 2.183 205 D HA 0.010 4.774 4.640 0.207 0.000 0.203 205 D C 2.210 178.617 176.300 0.179 0.000 0.969 205 D CA 1.191 55.307 54.000 0.194 0.000 0.842 205 D CB -0.047 40.917 40.800 0.274 0.000 0.957 205 D HN 0.431 nan 8.370 nan 0.000 0.484 206 I N 0.454 121.146 120.570 0.203 0.000 2.252 206 I HA -0.210 4.084 4.170 0.207 0.000 0.245 206 I C 2.381 178.601 176.117 0.173 0.000 1.102 206 I CA 0.680 62.076 61.300 0.160 0.000 1.385 206 I CB -0.953 37.138 38.000 0.151 0.000 1.064 206 I HN 0.268 nan 8.210 nan 0.000 0.414 207 W N 2.257 123.597 121.300 0.066 0.000 2.302 207 W HA -0.299 4.502 4.660 0.235 0.000 0.320 207 W C 2.597 179.190 176.519 0.124 0.000 1.241 207 W CA 2.235 59.634 57.345 0.089 0.000 1.264 207 W CB -0.354 29.143 29.460 0.063 0.000 1.154 207 W HN 0.120 nan 8.180 nan 0.000 0.483 208 S N 0.664 116.563 115.700 0.331 0.000 2.370 208 S HA -0.208 4.386 4.470 0.207 0.000 0.226 208 S C 1.797 176.459 174.600 0.103 0.000 1.033 208 S CA 1.774 60.128 58.200 0.256 0.000 1.011 208 S CB -0.864 62.460 63.200 0.207 0.000 0.852 208 S HN 0.164 nan 8.310 nan 0.000 0.457 209 V N 1.778 121.716 119.914 0.041 0.000 2.343 209 V HA -0.145 4.099 4.120 0.207 0.000 0.247 209 V C 2.670 178.735 176.094 -0.048 0.000 1.051 209 V CA 1.884 64.175 62.300 -0.016 0.000 1.036 209 V CB -1.617 30.195 31.823 -0.018 0.000 0.654 209 V HN 0.584 nan 8.190 nan 0.000 0.451 210 G N -0.794 107.948 108.800 -0.097 0.000 2.491 210 G HA2 -0.322 3.763 3.960 0.207 0.000 0.218 210 G HA3 -0.322 3.763 3.960 0.207 0.000 0.218 210 G C 1.778 176.553 174.900 -0.208 0.000 1.180 210 G CA 1.497 46.483 45.100 -0.191 0.000 0.774 210 G HN 0.527 nan 8.290 nan 0.000 0.562 211 C N 0.383 119.571 119.300 -0.187 0.000 2.398 211 C HA -0.077 4.507 4.460 0.207 0.000 0.276 211 C C 2.879 177.917 174.990 0.079 0.000 1.222 211 C CA 0.839 59.819 59.018 -0.064 0.000 1.746 211 C CB -1.125 26.700 27.740 0.142 0.000 2.039 211 C HN 0.489 nan 8.230 nan 0.000 0.470 212 I N 0.146 120.797 120.570 0.135 0.000 2.202 212 I HA -0.281 4.014 4.170 0.207 0.000 0.242 212 I C 2.658 178.767 176.117 -0.014 0.000 1.091 212 I CA 1.810 63.154 61.300 0.073 0.000 1.368 212 I CB -0.517 37.457 38.000 -0.044 0.000 1.058 212 I HN 0.386 nan 8.210 nan 0.000 0.410 213 M N 0.910 120.473 119.600 -0.061 0.000 2.080 213 M HA -0.258 4.346 4.480 0.207 0.000 0.260 213 M C 2.466 178.670 176.300 -0.159 0.000 1.068 213 M CA 2.360 57.602 55.300 -0.097 0.000 1.109 213 M CB -0.178 32.350 32.600 -0.119 0.000 1.342 213 M HN 0.274 nan 8.290 nan 0.000 0.405 214 A N 0.066 122.752 122.820 -0.224 0.000 1.892 214 A HA -0.294 4.150 4.320 0.207 0.000 0.218 214 A C 1.974 179.511 177.584 -0.079 0.000 1.188 214 A CA 2.302 54.188 52.037 -0.252 0.000 0.631 214 A CB -1.143 17.726 19.000 -0.218 0.000 0.822 214 A HN 0.750 nan 8.150 nan 0.000 0.447 215 E N -0.314 119.857 120.200 -0.048 0.000 2.110 215 E HA -0.153 4.321 4.350 0.207 0.000 0.193 215 E C 1.931 178.529 176.600 -0.003 0.000 0.988 215 E CA 1.041 57.437 56.400 -0.006 0.000 0.804 215 E CB -0.204 29.536 29.700 0.066 0.000 0.745 215 E HN 0.653 nan 8.360 nan 0.000 0.458 216 L N 0.328 121.539 121.223 -0.021 0.000 2.093 216 L HA -0.168 4.296 4.340 0.207 0.000 0.208 216 L C 2.456 179.316 176.870 -0.017 0.000 1.085 216 L CA 0.722 55.543 54.840 -0.030 0.000 0.755 216 L CB -0.265 41.761 42.059 -0.055 0.000 0.904 216 L HN 0.246 nan 8.230 nan 0.000 0.435 217 L N -0.728 120.481 121.223 -0.024 0.000 2.179 217 L HA -0.113 4.351 4.340 0.207 0.000 0.208 217 L C 2.561 179.448 176.870 0.030 0.000 1.096 217 L CA 1.639 56.478 54.840 -0.002 0.000 0.779 217 L CB -0.476 41.555 42.059 -0.048 0.000 0.922 217 L HN 0.411 nan 8.230 nan 0.000 0.443 218 T N -5.182 109.392 114.554 0.033 0.000 2.990 218 T HA 0.254 4.729 4.350 0.207 0.000 0.249 218 T C 1.508 176.211 174.700 0.006 0.000 1.039 218 T CA 0.525 62.645 62.100 0.034 0.000 1.036 218 T CB 0.804 69.700 68.868 0.046 0.000 0.994 218 T HN 0.351 nan 8.240 nan 0.000 0.489 219 G N 2.610 111.413 108.800 0.005 0.000 2.179 219 G HA2 -0.242 3.842 3.960 0.207 0.000 0.260 219 G HA3 -0.242 3.842 3.960 0.207 0.000 0.260 219 G C 0.085 174.979 174.900 -0.010 0.000 0.977 219 G CA 0.162 45.264 45.100 0.003 0.000 0.641 219 G HN 0.985 nan 8.290 nan 0.000 0.533 220 R N -0.179 120.302 120.500 -0.032 0.000 2.628 220 R HA 0.626 5.090 4.340 0.207 0.000 0.288 220 R C -0.419 175.818 176.300 -0.106 0.000 0.980 220 R CA -0.484 55.574 56.100 -0.071 0.000 0.891 220 R CB 0.706 30.945 30.300 -0.102 0.000 1.188 220 R HN 0.046 nan 8.270 nan 0.000 0.450 221 T N 3.337 117.807 114.554 -0.140 0.000 2.849 221 T HA -0.059 4.415 4.350 0.207 0.000 0.289 221 T C 1.335 175.822 174.700 -0.356 0.000 1.010 221 T CA -0.133 61.824 62.100 -0.238 0.000 1.161 221 T CB 0.410 69.017 68.868 -0.435 0.000 0.989 221 T HN 0.532 nan 8.240 nan 0.000 0.523 222 L N 3.135 124.105 121.223 -0.421 0.000 2.027 222 L HA 0.233 4.697 4.340 0.207 0.000 0.206 222 L C 0.490 176.868 176.870 -0.820 0.000 1.074 222 L CA 1.641 56.076 54.840 -0.674 0.000 0.745 222 L CB -0.148 41.378 42.059 -0.889 0.000 0.898 222 L HN 0.701 nan 8.230 nan 0.000 0.433 223 F N 1.173 120.944 119.950 -0.298 0.000 2.550 223 F HA 0.379 5.040 4.527 0.223 0.000 0.348 223 F C -2.084 173.359 175.800 -0.595 0.000 1.219 223 F CA -1.754 56.069 58.000 -0.296 0.000 1.203 223 F CB 0.544 39.477 39.000 -0.110 0.000 1.436 223 F HN 0.007 nan 8.300 nan 0.000 0.541 224 P HA 0.147 nan 4.420 nan 0.000 0.225 224 P C 0.526 177.488 177.300 -0.562 0.000 1.830 224 P CA 0.164 62.435 63.100 -1.382 0.000 1.051 224 P CB 0.477 31.446 31.700 -1.219 0.000 1.929 225 G N 1.657 110.353 108.800 -0.174 0.000 2.491 225 G HA2 0.181 4.266 3.960 0.207 0.000 0.242 225 G HA3 0.181 4.266 3.960 0.207 0.000 0.242 225 G C 1.183 176.276 174.900 0.322 0.000 1.266 225 G CA -0.125 45.057 45.100 0.137 0.000 0.844 225 G HN 0.370 nan 8.290 nan 0.000 0.571 226 T N -1.879 112.794 114.554 0.198 0.000 3.067 226 T HA 0.156 4.630 4.350 0.207 0.000 0.261 226 T C 0.509 175.315 174.700 0.177 0.000 1.110 226 T CA 1.103 63.322 62.100 0.197 0.000 1.113 226 T CB -0.172 68.769 68.868 0.122 0.000 0.917 226 T HN 0.719 nan 8.240 nan 0.000 0.499 227 D N -1.853 118.649 120.400 0.170 0.000 2.970 227 D HA 0.167 4.931 4.640 0.207 0.000 0.344 227 D C 0.643 177.050 176.300 0.180 0.000 1.365 227 D CA -0.832 53.264 54.000 0.159 0.000 0.910 227 D CB -0.076 40.797 40.800 0.121 0.000 1.445 227 D HN -0.072 nan 8.370 nan 0.000 0.532 228 H N -0.615 118.489 119.070 0.057 0.000 2.293 228 H HA 0.017 4.581 4.556 0.013 0.000 0.300 228 H C 1.770 177.122 175.328 0.040 0.000 1.082 228 H CA 1.909 57.984 56.048 0.045 0.000 1.308 228 H CB 0.165 29.941 29.762 0.024 0.000 1.375 228 H HN 0.286 nan 8.280 nan 0.000 0.495 229 I N 0.307 120.962 120.570 0.141 0.000 2.353 229 I HA -0.214 4.081 4.170 0.207 0.000 0.248 229 I C 2.306 178.456 176.117 0.054 0.000 1.119 229 I CA 1.269 62.615 61.300 0.077 0.000 1.417 229 I CB -0.166 37.880 38.000 0.077 0.000 1.078 229 I HN 0.206 nan 8.210 nan 0.000 0.421 230 D N 0.390 120.830 120.400 0.068 0.000 2.149 230 D HA -0.262 4.503 4.640 0.207 0.000 0.198 230 D C 2.115 178.440 176.300 0.042 0.000 0.990 230 D CA 1.262 55.297 54.000 0.058 0.000 0.839 230 D CB 0.056 40.900 40.800 0.073 0.000 0.948 230 D HN 0.170 nan 8.370 nan 0.000 0.460 231 Q N -0.434 119.390 119.800 0.041 0.000 2.030 231 Q HA -0.114 4.350 4.340 0.207 0.000 0.204 231 Q C 2.029 177.983 176.000 -0.076 0.000 0.986 231 Q CA 1.190 56.999 55.803 0.009 0.000 0.843 231 Q CB -0.431 28.311 28.738 0.007 0.000 0.904 231 Q HN 0.266 nan 8.270 nan 0.000 0.420 232 L N 0.611 121.782 121.223 -0.087 0.000 2.046 232 L HA -0.172 4.293 4.340 0.207 0.000 0.208 232 L C 2.138 178.979 176.870 -0.049 0.000 1.077 232 L CA 1.859 56.642 54.840 -0.095 0.000 0.747 232 L CB -1.145 40.886 42.059 -0.046 0.000 0.896 232 L HN 0.337 nan 8.230 nan 0.000 0.432 233 K N -0.306 120.094 120.400 -0.001 0.000 2.020 233 K HA -0.205 4.239 4.320 0.207 0.000 0.212 233 K C 2.107 178.719 176.600 0.019 0.000 1.050 233 K CA 1.270 57.571 56.287 0.023 0.000 0.929 233 K CB -0.293 32.229 32.500 0.037 0.000 0.714 233 K HN 0.278 nan 8.250 nan 0.000 0.443 234 L N 0.688 121.923 121.223 0.020 0.000 2.046 234 L HA -0.190 4.274 4.340 0.207 0.000 0.208 234 L C 2.424 179.348 176.870 0.090 0.000 1.077 234 L CA 0.996 55.885 54.840 0.082 0.000 0.747 234 L CB -0.491 41.647 42.059 0.132 0.000 0.896 234 L HN 0.179 nan 8.230 nan 0.000 0.432 235 I N 0.009 120.467 120.570 -0.187 0.000 2.099 235 I HA -0.348 3.946 4.170 0.207 0.000 0.239 235 I C 2.437 178.545 176.117 -0.015 0.000 1.066 235 I CA 1.605 62.675 61.300 -0.384 0.000 1.324 235 I CB -0.332 37.377 38.000 -0.486 0.000 1.037 235 I HN 0.189 nan 8.210 nan 0.000 0.401 236 L N -0.027 121.192 121.223 -0.006 0.000 2.187 236 L HA -0.202 4.262 4.340 0.207 0.000 0.213 236 L C 2.680 179.595 176.870 0.076 0.000 1.100 236 L CA 1.188 56.055 54.840 0.046 0.000 0.765 236 L CB -0.644 41.433 42.059 0.031 0.000 0.904 236 L HN 0.198 nan 8.230 nan 0.000 0.437 237 R N -0.345 120.201 120.500 0.076 0.000 2.096 237 R HA -0.180 4.284 4.340 0.207 0.000 0.235 237 R C 2.195 178.555 176.300 0.100 0.000 1.127 237 R CA 1.297 57.442 56.100 0.075 0.000 0.968 237 R CB -0.310 30.025 30.300 0.058 0.000 0.861 237 R HN 0.205 nan 8.270 nan 0.000 0.440 238 L N 0.218 121.541 121.223 0.166 0.000 2.084 238 L HA -0.060 4.404 4.340 0.207 0.000 0.202 238 L C 1.896 178.930 176.870 0.273 0.000 1.074 238 L CA 1.368 56.319 54.840 0.184 0.000 0.757 238 L CB 0.037 42.248 42.059 0.253 0.000 0.918 238 L HN 0.053 nan 8.230 nan 0.000 0.444 239 V N -2.380 117.711 119.914 0.296 0.000 3.647 239 V HA 0.587 4.831 4.120 0.207 0.000 0.279 239 V C 0.912 177.120 176.094 0.190 0.000 1.314 239 V CA 0.079 62.569 62.300 0.317 0.000 1.125 239 V CB -1.217 30.839 31.823 0.389 0.000 0.907 239 V HN 0.611 nan 8.190 nan 0.000 0.434 240 G N 1.147 110.032 108.800 0.141 0.000 2.730 240 G HA2 -0.063 4.021 3.960 0.207 0.000 0.686 240 G HA3 -0.063 4.021 3.960 0.207 0.000 0.686 240 G C -0.203 174.737 174.900 0.066 0.000 1.343 240 G CA -0.270 44.884 45.100 0.090 0.000 0.826 240 G HN 1.322 nan 8.290 nan 0.000 0.582 241 T N -0.119 114.461 114.554 0.043 0.000 2.860 241 T HA 0.582 5.056 4.350 0.207 0.000 0.299 241 T C -2.086 172.632 174.700 0.031 0.000 1.045 241 T CA -0.686 61.431 62.100 0.028 0.000 1.071 241 T CB 1.106 69.978 68.868 0.007 0.000 0.985 241 T HN 0.558 nan 8.240 nan 0.000 0.537 242 P HA 0.275 nan 4.420 nan 0.000 0.264 242 P C 0.613 177.930 177.300 0.028 0.000 1.193 242 P CA 0.011 63.131 63.100 0.033 0.000 0.763 242 P CB 0.061 31.791 31.700 0.049 0.000 0.810 243 G N 1.702 110.518 108.800 0.027 0.000 2.621 243 G HA2 0.345 4.429 3.960 0.207 0.000 0.271 243 G HA3 0.345 4.429 3.960 0.207 0.000 0.271 243 G C 1.132 176.046 174.900 0.023 0.000 1.236 243 G CA -0.017 45.096 45.100 0.022 0.000 0.958 243 G HN 0.468 nan 8.290 nan 0.000 0.512 244 A N -0.931 121.900 122.820 0.019 0.000 1.908 244 A HA -0.088 4.356 4.320 0.207 0.000 0.218 244 A C 2.078 179.676 177.584 0.023 0.000 1.181 244 A CA 2.162 54.211 52.037 0.019 0.000 0.627 244 A CB -0.687 18.322 19.000 0.014 0.000 0.818 244 A HN 0.792 nan 8.150 nan 0.000 0.445 245 E N -0.745 119.467 120.200 0.021 0.000 2.097 245 E HA -0.235 4.239 4.350 0.207 0.000 0.196 245 E C 1.871 178.489 176.600 0.030 0.000 1.000 245 E CA 1.589 58.002 56.400 0.022 0.000 0.804 245 E CB -0.181 29.529 29.700 0.017 0.000 0.740 245 E HN 0.471 nan 8.360 nan 0.000 0.454 246 L N 0.826 122.069 121.223 0.033 0.000 2.131 246 L HA -0.083 4.381 4.340 0.207 0.000 0.206 246 L C 2.177 179.091 176.870 0.074 0.000 1.087 246 L CA 1.142 56.010 54.840 0.046 0.000 0.767 246 L CB -0.543 41.536 42.059 0.033 0.000 0.917 246 L HN 0.261 nan 8.230 nan 0.000 0.441 247 L N 0.028 121.289 121.223 0.063 0.000 2.081 247 L HA -0.260 4.204 4.340 0.207 0.000 0.212 247 L C 2.332 179.240 176.870 0.063 0.000 1.080 247 L CA 1.841 56.722 54.840 0.068 0.000 0.754 247 L CB -0.718 41.368 42.059 0.044 0.000 0.893 247 L HN 0.442 nan 8.230 nan 0.000 0.433 248 K N -0.134 120.295 120.400 0.050 0.000 2.360 248 K HA -0.151 4.293 4.320 0.207 0.000 0.201 248 K C 1.478 178.110 176.600 0.053 0.000 1.046 248 K CA 0.829 57.141 56.287 0.042 0.000 0.945 248 K CB 0.023 32.541 32.500 0.030 0.000 0.750 248 K HN 0.480 nan 8.250 nan 0.000 0.464 249 K N 0.711 121.158 120.400 0.078 0.000 2.374 249 K HA 0.153 4.597 4.320 0.207 0.000 0.196 249 K C 0.201 176.893 176.600 0.153 0.000 1.023 249 K CA 0.032 56.379 56.287 0.100 0.000 1.103 249 K CB 0.495 33.056 32.500 0.102 0.000 0.848 249 K HN 0.002 nan 8.250 nan 0.000 0.528 250 I N 1.864 122.516 120.570 0.137 0.000 2.347 250 I HA 0.001 4.295 4.170 0.207 0.000 0.294 250 I C 1.576 177.701 176.117 0.014 0.000 1.090 250 I CA 0.310 61.675 61.300 0.109 0.000 1.314 250 I CB 0.895 38.957 38.000 0.104 0.000 1.423 250 I HN 0.023 nan 8.210 nan 0.000 0.503 251 S N 4.569 120.247 115.700 -0.036 0.000 2.368 251 S HA -0.106 4.489 4.470 0.207 0.000 0.224 251 S C 1.220 175.769 174.600 -0.086 0.000 1.029 251 S CA 0.820 58.986 58.200 -0.057 0.000 0.988 251 S CB 0.132 63.294 63.200 -0.063 0.000 0.838 251 S HN 0.720 nan 8.310 nan 0.000 0.462 252 S N 1.319 116.929 115.700 -0.149 0.000 2.465 252 S HA 0.097 4.691 4.470 0.207 0.000 0.280 252 S C 0.894 175.450 174.600 -0.072 0.000 1.232 252 S CA -0.171 57.949 58.200 -0.134 0.000 1.066 252 S CB 0.696 63.773 63.200 -0.206 0.000 0.929 252 S HN 0.596 nan 8.310 nan 0.000 0.494 253 E N 3.901 124.073 120.200 -0.048 0.000 2.153 253 E HA -0.150 4.324 4.350 0.207 0.000 0.194 253 E C 1.874 178.471 176.600 -0.006 0.000 0.988 253 E CA 1.604 57.992 56.400 -0.021 0.000 0.811 253 E CB -0.184 29.505 29.700 -0.018 0.000 0.746 253 E HN 0.818 nan 8.360 nan 0.000 0.466 254 S N -0.072 115.619 115.700 -0.016 0.000 2.395 254 S HA 0.032 4.626 4.470 0.207 0.000 0.225 254 S C 2.192 176.816 174.600 0.040 0.000 1.027 254 S CA 0.695 58.898 58.200 0.006 0.000 0.965 254 S CB -0.070 63.118 63.200 -0.020 0.000 0.812 254 S HN 0.355 nan 8.310 nan 0.000 0.482 255 A N 2.339 125.159 122.820 0.001 0.000 1.898 255 A HA 0.042 4.486 4.320 0.207 0.000 0.216 255 A C 2.336 179.981 177.584 0.103 0.000 1.181 255 A CA 1.340 53.402 52.037 0.042 0.000 0.620 255 A CB -0.788 18.165 19.000 -0.077 0.000 0.819 255 A HN 0.606 nan 8.150 nan 0.000 0.442 256 R N -0.275 120.254 120.500 0.049 0.000 2.083 256 R HA -0.164 4.300 4.340 0.207 0.000 0.237 256 R C 1.599 177.934 176.300 0.059 0.000 1.137 256 R CA 1.887 58.019 56.100 0.054 0.000 0.951 256 R CB -0.291 30.025 30.300 0.027 0.000 0.851 256 R HN 0.474 nan 8.270 nan 0.000 0.434 257 N N -0.345 118.391 118.700 0.060 0.000 2.331 257 N HA -0.158 4.706 4.740 0.207 0.000 0.180 257 N C 1.322 176.877 175.510 0.074 0.000 1.019 257 N CA 0.853 53.934 53.050 0.052 0.000 0.881 257 N CB -0.250 38.263 38.487 0.043 0.000 0.972 257 N HN 0.369 nan 8.380 nan 0.000 0.435 258 Y N 1.091 121.394 120.300 0.005 0.000 2.263 258 Y HA 0.056 4.754 4.550 0.246 0.000 0.292 258 Y C 2.035 177.947 175.900 0.020 0.000 1.130 258 Y CA 1.063 59.170 58.100 0.011 0.000 1.179 258 Y CB -0.202 38.264 38.460 0.011 0.000 0.998 258 Y HN -0.091 nan 8.280 nan 0.000 0.532 259 I N 0.522 121.070 120.570 -0.036 0.000 2.286 259 I HA -0.328 3.966 4.170 0.207 0.000 0.248 259 I C 2.185 178.216 176.117 -0.144 0.000 1.115 259 I CA 1.501 62.733 61.300 -0.114 0.000 1.392 259 I CB -0.394 37.639 38.000 0.054 0.000 1.065 259 I HN 0.328 nan 8.210 nan 0.000 0.418 260 Q N -0.024 119.725 119.800 -0.083 0.000 2.364 260 Q HA -0.110 4.354 4.340 0.207 0.000 0.207 260 Q C 2.106 178.046 176.000 -0.100 0.000 0.970 260 Q CA 1.232 56.995 55.803 -0.067 0.000 0.888 260 Q CB 0.015 28.737 28.738 -0.027 0.000 0.951 260 Q HN 0.476 nan 8.270 nan 0.000 0.469 261 S N 0.215 115.811 115.700 -0.173 0.000 2.496 261 S HA 0.069 4.663 4.470 0.207 0.000 0.224 261 S C 0.716 175.196 174.600 -0.199 0.000 0.996 261 S CA 0.130 58.226 58.200 -0.174 0.000 0.927 261 S CB 0.137 63.224 63.200 -0.188 0.000 0.774 261 S HN 0.228 nan 8.310 nan 0.000 0.524 262 L N 2.819 123.890 121.223 -0.254 0.000 2.417 262 L HA 0.195 4.659 4.340 0.207 0.000 0.268 262 L C 0.608 177.418 176.870 -0.101 0.000 1.158 262 L CA -0.513 54.208 54.840 -0.199 0.000 0.819 262 L CB 0.317 42.251 42.059 -0.209 0.000 1.112 262 L HN 0.117 nan 8.230 nan 0.000 0.458 263 T N 0.064 114.578 114.554 -0.067 0.000 2.779 263 T HA 0.176 4.650 4.350 0.207 0.000 0.296 263 T C 0.006 174.690 174.700 -0.027 0.000 0.938 263 T CA -0.865 61.213 62.100 -0.038 0.000 1.119 263 T CB 0.472 69.326 68.868 -0.023 0.000 0.891 263 T HN 0.492 nan 8.240 nan 0.000 0.526 264 Q N 2.737 122.525 119.800 -0.020 0.000 2.368 264 Q HA 0.078 4.543 4.340 0.207 0.000 0.331 264 Q C -0.186 175.815 176.000 0.002 0.000 1.086 264 Q CA 0.723 56.521 55.803 -0.008 0.000 1.031 264 Q CB 0.141 28.877 28.738 -0.003 0.000 1.125 264 Q HN 0.661 nan 8.270 nan 0.000 0.389 265 M N 4.630 124.237 119.600 0.011 0.000 2.393 265 M HA 0.448 5.052 4.480 0.207 0.000 0.316 265 M C -2.278 174.042 176.300 0.032 0.000 1.087 265 M CA -2.234 53.080 55.300 0.022 0.000 0.937 265 M CB 1.929 34.547 32.600 0.029 0.000 1.668 265 M HN 0.390 nan 8.290 nan 0.000 0.438 266 P HA 0.176 nan 4.420 nan 0.000 0.278 266 P C -1.414 175.925 177.300 0.066 0.000 1.238 266 P CA -0.510 62.615 63.100 0.042 0.000 0.794 266 P CB 0.464 32.185 31.700 0.035 0.000 0.955 267 K N 3.104 123.553 120.400 0.082 0.000 2.412 267 K HA 0.205 4.649 4.320 0.207 0.000 0.281 267 K C 0.303 176.991 176.600 0.146 0.000 1.027 267 K CA -0.175 56.192 56.287 0.133 0.000 0.989 267 K CB -0.030 32.549 32.500 0.132 0.000 0.935 267 K HN 0.328 nan 8.250 nan 0.000 0.475 268 M N 2.788 122.498 119.600 0.183 0.000 2.252 268 M HA -0.038 4.566 4.480 0.207 0.000 0.333 268 M C 0.212 176.669 176.300 0.262 0.000 1.111 268 M CA 0.061 55.456 55.300 0.159 0.000 1.140 268 M CB 0.197 32.847 32.600 0.083 0.000 1.538 268 M HN 0.709 nan 8.290 nan 0.000 0.448 269 N N 0.990 119.796 118.700 0.178 0.000 2.442 269 N HA 0.143 5.007 4.740 0.207 0.000 0.265 269 N C -0.016 175.676 175.510 0.304 0.000 1.138 269 N CA 0.315 53.486 53.050 0.203 0.000 0.956 269 N CB 0.332 38.881 38.487 0.102 0.000 1.067 269 N HN 0.487 nan 8.380 nan 0.000 0.474 270 F N 1.862 121.848 119.950 0.060 0.000 2.186 270 F HA -0.096 4.554 4.527 0.204 0.000 0.299 270 F C 2.291 178.183 175.800 0.153 0.000 1.090 270 F CA 0.370 58.457 58.000 0.144 0.000 1.307 270 F CB 0.065 39.194 39.000 0.215 0.000 1.019 270 F HN 0.650 nan 8.300 nan 0.000 0.489 271 A N -0.187 122.804 122.820 0.284 0.000 2.042 271 A HA -0.270 4.174 4.320 0.207 0.000 0.222 271 A C 1.832 179.476 177.584 0.099 0.000 1.167 271 A CA 2.047 54.182 52.037 0.163 0.000 0.649 271 A CB -0.674 18.388 19.000 0.103 0.000 0.809 271 A HN 0.433 nan 8.150 nan 0.000 0.457 272 N N -0.958 117.778 118.700 0.060 0.000 2.205 272 N HA 0.125 4.989 4.740 0.207 0.000 0.201 272 N C 0.973 176.416 175.510 -0.111 0.000 1.128 272 N CA 0.487 53.530 53.050 -0.012 0.000 0.867 272 N CB 0.705 39.187 38.487 -0.008 0.000 0.996 272 N HN 0.264 nan 8.380 nan 0.000 0.503 273 V N -0.063 119.723 119.914 -0.214 0.000 2.825 273 V HA 0.125 4.369 4.120 0.207 0.000 0.246 273 V C 0.096 175.740 176.094 -0.751 0.000 1.068 273 V CA 0.925 62.885 62.300 -0.568 0.000 1.088 273 V CB -0.127 31.157 31.823 -0.898 0.000 0.733 273 V HN 0.078 nan 8.190 nan 0.000 0.468 274 F N 0.764 120.649 119.950 -0.107 0.000 2.438 274 F HA 0.536 5.186 4.527 0.204 0.000 0.315 274 F C -0.058 175.711 175.800 -0.052 0.000 1.258 274 F CA -0.876 57.067 58.000 -0.095 0.000 1.180 274 F CB -0.200 38.734 39.000 -0.109 0.000 1.412 274 F HN -0.078 nan 8.300 nan 0.000 0.544 275 I N 1.224 121.817 120.570 0.038 0.000 2.618 275 I HA 0.359 4.653 4.170 0.207 0.000 0.284 275 I C 1.387 177.530 176.117 0.044 0.000 1.146 275 I CA 0.407 61.725 61.300 0.030 0.000 1.425 275 I CB 0.030 38.026 38.000 -0.007 0.000 1.383 275 I HN 0.706 nan 8.210 nan 0.000 0.562 276 G N 3.583 112.409 108.800 0.043 0.000 2.205 276 G HA2 -0.200 3.884 3.960 0.207 0.000 0.261 276 G HA3 -0.200 3.884 3.960 0.207 0.000 0.261 276 G C 0.470 175.399 174.900 0.049 0.000 0.980 276 G CA 0.013 45.136 45.100 0.040 0.000 0.632 276 G HN 1.086 nan 8.290 nan 0.000 0.533 277 A N 0.032 122.890 122.820 0.063 0.000 2.386 277 A HA 0.554 4.998 4.320 0.207 0.000 0.248 277 A C 0.793 178.401 177.584 0.041 0.000 1.082 277 A CA 0.391 52.458 52.037 0.051 0.000 0.789 277 A CB 0.214 19.239 19.000 0.043 0.000 1.025 277 A HN 0.840 nan 8.150 nan 0.000 0.490 278 N N 2.045 120.775 118.700 0.051 0.000 2.217 278 N HA -0.053 4.811 4.740 0.207 0.000 0.268 278 N C -1.305 174.220 175.510 0.025 0.000 1.290 278 N CA -0.944 52.148 53.050 0.070 0.000 0.831 278 N CB 0.711 39.300 38.487 0.170 0.000 1.057 278 N HN 0.328 nan 8.380 nan 0.000 0.481 279 P HA -0.153 nan 4.420 nan 0.000 0.219 279 P C 1.523 178.828 177.300 0.009 0.000 1.146 279 P CA 1.120 64.235 63.100 0.026 0.000 0.808 279 P CB 0.313 32.033 31.700 0.034 0.000 0.779 280 L N -0.890 120.356 121.223 0.038 0.000 2.156 280 L HA -0.053 4.411 4.340 0.207 0.000 0.208 280 L C 2.725 179.456 176.870 -0.231 0.000 1.095 280 L CA 1.179 56.066 54.840 0.078 0.000 0.770 280 L CB -0.964 41.237 42.059 0.237 0.000 0.914 280 L HN -0.057 nan 8.230 nan 0.000 0.439 281 A N -0.212 122.322 122.820 -0.478 0.000 1.898 281 A HA -0.117 4.327 4.320 0.207 0.000 0.216 281 A C 2.301 179.562 177.584 -0.539 0.000 1.181 281 A CA 1.482 52.953 52.037 -0.945 0.000 0.620 281 A CB -0.674 17.900 19.000 -0.709 0.000 0.819 281 A HN 0.172 nan 8.150 nan 0.000 0.442 282 V N 0.559 120.308 119.914 -0.275 0.000 2.343 282 V HA -0.264 3.980 4.120 0.207 0.000 0.247 282 V C 2.322 178.365 176.094 -0.086 0.000 1.051 282 V CA 2.485 64.711 62.300 -0.124 0.000 1.036 282 V CB -0.863 30.982 31.823 0.037 0.000 0.654 282 V HN 0.721 nan 8.190 nan 0.000 0.451 283 D N -0.153 120.194 120.400 -0.088 0.000 2.097 283 D HA -0.187 4.577 4.640 0.207 0.000 0.195 283 D C 1.983 178.207 176.300 -0.126 0.000 0.989 283 D CA 1.208 55.184 54.000 -0.040 0.000 0.827 283 D CB -0.143 40.711 40.800 0.089 0.000 0.966 283 D HN 0.255 nan 8.370 nan 0.000 0.456 284 L N 0.219 121.227 121.223 -0.357 0.000 2.042 284 L HA -0.090 4.374 4.340 0.207 0.000 0.210 284 L C 2.189 178.888 176.870 -0.285 0.000 1.076 284 L CA 1.441 55.966 54.840 -0.525 0.000 0.749 284 L CB -0.512 41.037 42.059 -0.849 0.000 0.893 284 L HN 0.211 nan 8.230 nan 0.000 0.432 285 L N -0.767 120.295 121.223 -0.267 0.000 2.042 285 L HA -0.227 4.237 4.340 0.207 0.000 0.210 285 L C 2.628 179.512 176.870 0.025 0.000 1.076 285 L CA 1.393 56.153 54.840 -0.134 0.000 0.749 285 L CB -0.686 41.236 42.059 -0.229 0.000 0.893 285 L HN 0.359 nan 8.230 nan 0.000 0.432 286 E N 0.373 120.501 120.200 -0.119 0.000 2.077 286 E HA -0.241 4.233 4.350 0.207 0.000 0.193 286 E C 2.074 178.535 176.600 -0.232 0.000 0.989 286 E CA 1.259 57.388 56.400 -0.452 0.000 0.800 286 E CB -0.128 29.318 29.700 -0.424 0.000 0.746 286 E HN 0.527 nan 8.360 nan 0.000 0.452 287 K N -0.124 120.202 120.400 -0.124 0.000 2.365 287 K HA 0.056 4.500 4.320 0.207 0.000 0.199 287 K C 2.063 178.656 176.600 -0.011 0.000 1.045 287 K CA 0.594 56.851 56.287 -0.050 0.000 0.962 287 K CB 0.070 32.562 32.500 -0.013 0.000 0.759 287 K HN 0.090 nan 8.250 nan 0.000 0.469 288 M N -0.062 119.524 119.600 -0.024 0.000 2.357 288 M HA 0.032 4.636 4.480 0.207 0.000 0.266 288 M C 0.595 176.922 176.300 0.045 0.000 1.095 288 M CA 0.965 56.269 55.300 0.007 0.000 1.156 288 M CB 0.446 33.016 32.600 -0.051 0.000 1.365 288 M HN -0.008 nan 8.290 nan 0.000 0.447 289 L N 1.396 122.634 121.223 0.026 0.000 2.959 289 L HA 0.298 4.762 4.340 0.207 0.000 0.236 289 L C -0.893 176.142 176.870 0.274 0.000 1.296 289 L CA -0.674 54.160 54.840 -0.011 0.000 1.047 289 L CB 0.233 42.237 42.059 -0.093 0.000 1.395 289 L HN -0.103 nan 8.230 nan 0.000 0.492 290 V N 0.509 120.605 119.914 0.303 0.000 2.481 290 V HA 0.105 4.349 4.120 0.207 0.000 0.286 290 V C 1.158 177.451 176.094 0.331 0.000 1.042 290 V CA -0.569 61.875 62.300 0.241 0.000 0.928 290 V CB 2.316 34.207 31.823 0.113 0.000 0.986 290 V HN 0.379 nan 8.190 nan 0.000 0.462 291 L N 2.292 123.649 121.223 0.224 0.000 2.012 291 L HA -0.048 4.416 4.340 0.207 0.000 0.210 291 L C 1.307 178.138 176.870 -0.064 0.000 1.073 291 L CA 1.749 56.619 54.840 0.049 0.000 0.748 291 L CB -0.308 41.764 42.059 0.022 0.000 0.891 291 L HN 0.808 nan 8.230 nan 0.000 0.431 292 D N -1.208 119.180 120.400 -0.020 0.000 2.346 292 D HA -0.002 4.762 4.640 0.207 0.000 0.260 292 D C 1.399 177.677 176.300 -0.037 0.000 1.252 292 D CA 0.719 54.688 54.000 -0.052 0.000 0.895 292 D CB 1.148 41.939 40.800 -0.015 0.000 1.097 292 D HN 0.376 nan 8.370 nan 0.000 0.489 293 S N 2.628 118.272 115.700 -0.093 0.000 2.423 293 S HA -0.170 4.424 4.470 0.207 0.000 0.231 293 S C 1.155 175.745 174.600 -0.017 0.000 1.014 293 S CA 0.546 58.717 58.200 -0.049 0.000 0.965 293 S CB 0.108 63.248 63.200 -0.099 0.000 0.785 293 S HN 0.432 nan 8.310 nan 0.000 0.495 294 D N 1.495 121.879 120.400 -0.027 0.000 2.309 294 D HA 0.011 4.775 4.640 0.207 0.000 0.212 294 D C 1.478 177.781 176.300 0.006 0.000 0.968 294 D CA 0.808 54.802 54.000 -0.010 0.000 0.882 294 D CB -0.020 40.773 40.800 -0.012 0.000 0.918 294 D HN 0.357 nan 8.370 nan 0.000 0.503 295 K N 0.228 120.636 120.400 0.013 0.000 2.355 295 K HA 0.156 4.600 4.320 0.207 0.000 0.198 295 K C 0.564 177.185 176.600 0.036 0.000 1.039 295 K CA -0.133 56.167 56.287 0.021 0.000 1.075 295 K CB 0.907 33.418 32.500 0.018 0.000 0.870 295 K HN 0.102 nan 8.250 nan 0.000 0.540 296 R N 0.934 121.465 120.500 0.052 0.000 2.543 296 R HA 0.189 4.653 4.340 0.207 0.000 0.277 296 R C 0.520 176.857 176.300 0.062 0.000 1.074 296 R CA -0.310 55.834 56.100 0.074 0.000 1.076 296 R CB 0.621 30.990 30.300 0.114 0.000 0.993 296 R HN 0.050 nan 8.270 nan 0.000 0.459 297 I N 1.980 122.587 120.570 0.062 0.000 2.872 297 I HA -0.098 4.196 4.170 0.207 0.000 0.291 297 I C 0.866 177.029 176.117 0.075 0.000 1.216 297 I CA 0.544 61.883 61.300 0.066 0.000 1.424 297 I CB 0.769 38.810 38.000 0.068 0.000 1.351 297 I HN 0.740 nan 8.210 nan 0.000 0.592 298 T N 3.752 118.351 114.554 0.075 0.000 2.816 298 T HA 0.445 4.919 4.350 0.207 0.000 0.282 298 T C 1.074 175.833 174.700 0.097 0.000 0.993 298 T CA -0.168 61.985 62.100 0.088 0.000 0.994 298 T CB 1.494 70.408 68.868 0.077 0.000 1.025 298 T HN 0.721 nan 8.240 nan 0.000 0.529 299 A N 1.063 123.957 122.820 0.123 0.000 1.858 299 A HA 0.166 4.610 4.320 0.207 0.000 0.216 299 A C 2.694 180.300 177.584 0.037 0.000 1.190 299 A CA 2.018 54.092 52.037 0.062 0.000 0.617 299 A CB -1.647 17.374 19.000 0.035 0.000 0.827 299 A HN 1.284 nan 8.150 nan 0.000 0.443 300 A N -0.857 122.000 122.820 0.061 0.000 1.883 300 A HA -0.249 4.195 4.320 0.207 0.000 0.217 300 A C 2.142 179.766 177.584 0.067 0.000 1.186 300 A CA 1.847 53.922 52.037 0.063 0.000 0.624 300 A CB -0.677 18.368 19.000 0.076 0.000 0.822 300 A HN 0.660 nan 8.150 nan 0.000 0.444 301 Q N -0.776 119.069 119.800 0.075 0.000 2.061 301 Q HA -0.142 4.322 4.340 0.207 0.000 0.204 301 Q C 2.432 178.503 176.000 0.117 0.000 0.984 301 Q CA 1.563 57.418 55.803 0.086 0.000 0.846 301 Q CB -0.418 28.371 28.738 0.084 0.000 0.902 301 Q HN 0.696 nan 8.270 nan 0.000 0.421 302 A N 0.662 123.558 122.820 0.127 0.000 1.933 302 A HA -0.164 4.280 4.320 0.207 0.000 0.218 302 A C 2.022 179.778 177.584 0.287 0.000 1.175 302 A CA 1.110 53.272 52.037 0.209 0.000 0.628 302 A CB -0.647 18.451 19.000 0.163 0.000 0.814 302 A HN 0.315 nan 8.150 nan 0.000 0.444 303 L N -1.064 120.212 121.223 0.088 0.000 2.191 303 L HA -0.150 4.314 4.340 0.207 0.000 0.212 303 L C 2.661 179.415 176.870 -0.193 0.000 1.103 303 L CA 0.920 55.762 54.840 0.003 0.000 0.769 303 L CB -0.254 41.794 42.059 -0.019 0.000 0.908 303 L HN 0.427 nan 8.230 nan 0.000 0.438 304 A N -2.399 120.313 122.820 -0.180 0.000 2.275 304 A HA -0.033 4.411 4.320 0.207 0.000 0.212 304 A C 0.885 178.474 177.584 0.009 0.000 1.201 304 A CA -0.142 51.729 52.037 -0.276 0.000 0.843 304 A CB -0.558 18.402 19.000 -0.066 0.000 0.873 304 A HN 0.294 nan 8.150 nan 0.000 0.492 305 H N 0.051 119.175 119.070 0.089 0.000 2.732 305 H HA 0.333 5.013 4.556 0.208 0.000 0.351 305 H C 1.410 176.801 175.328 0.104 0.000 1.090 305 H CA 0.458 56.572 56.048 0.112 0.000 1.431 305 H CB 1.283 31.131 29.762 0.144 0.000 1.447 305 H HN 0.154 nan 8.280 nan 0.000 0.582 306 A N 5.039 127.766 122.820 -0.155 0.000 2.024 306 A HA -0.260 4.184 4.320 0.207 0.000 0.220 306 A C 1.986 179.642 177.584 0.120 0.000 1.164 306 A CA 1.364 53.389 52.037 -0.019 0.000 0.643 306 A CB -0.917 18.012 19.000 -0.118 0.000 0.806 306 A HN 0.858 nan 8.150 nan 0.000 0.451 307 Y N -0.454 119.918 120.300 0.120 0.000 2.256 307 Y HA -0.171 4.504 4.550 0.208 0.000 0.288 307 Y C 1.081 176.820 175.900 -0.268 0.000 1.155 307 Y CA 1.442 59.445 58.100 -0.162 0.000 1.203 307 Y CB -0.340 37.867 38.460 -0.422 0.000 0.980 307 Y HN 0.325 nan 8.280 nan 0.000 0.530 308 F N -0.898 119.153 119.950 0.169 0.000 2.660 308 F HA 0.335 4.985 4.527 0.206 0.000 0.297 308 F C 1.991 177.825 175.800 0.057 0.000 1.132 308 F CA 0.090 58.159 58.000 0.114 0.000 1.372 308 F CB -0.437 38.747 39.000 0.307 0.000 1.003 308 F HN 0.066 nan 8.300 nan 0.000 0.524 309 A N 0.931 123.817 122.820 0.111 0.000 1.958 309 A HA -0.297 4.147 4.320 0.207 0.000 0.221 309 A C 2.278 179.835 177.584 -0.045 0.000 1.178 309 A CA 2.200 54.275 52.037 0.062 0.000 0.642 309 A CB -0.655 18.351 19.000 0.010 0.000 0.816 309 A HN 0.625 nan 8.150 nan 0.000 0.453 310 Q N -2.792 116.882 119.800 -0.210 0.000 2.472 310 Q HA -0.013 4.451 4.340 0.207 0.000 0.208 310 Q C 1.236 176.880 176.000 -0.593 0.000 0.958 310 Q CA 1.281 56.821 55.803 -0.437 0.000 0.932 310 Q CB -0.317 28.051 28.738 -0.617 0.000 1.007 310 Q HN 0.801 nan 8.270 nan 0.000 0.508 311 Y N -0.889 119.320 120.300 -0.153 0.000 2.581 311 Y HA 0.161 4.835 4.550 0.207 0.000 0.271 311 Y C 0.610 176.251 175.900 -0.432 0.000 1.100 311 Y CA -0.746 57.102 58.100 -0.420 0.000 1.281 311 Y CB 0.375 38.353 38.460 -0.802 0.000 1.237 311 Y HN 0.199 nan 8.280 nan 0.000 0.514 312 H N 1.937 120.941 119.070 -0.110 0.000 3.004 312 H HA 0.130 4.811 4.556 0.207 0.000 0.316 312 H C -0.975 174.415 175.328 0.104 0.000 1.014 312 H CA 0.039 56.159 56.048 0.120 0.000 1.454 312 H CB 0.298 30.196 29.762 0.226 0.000 1.472 312 H HN 0.064 nan 8.280 nan 0.000 0.571 313 D N 6.781 127.074 120.400 -0.179 0.000 2.402 313 D HA 0.166 4.930 4.640 0.207 0.000 0.252 313 D C -2.157 173.991 176.300 -0.254 0.000 1.294 313 D CA -2.127 51.720 54.000 -0.255 0.000 0.948 313 D CB 1.669 42.439 40.800 -0.050 0.000 1.202 313 D HN 0.345 nan 8.370 nan 0.000 0.561 314 P HA -0.037 nan 4.420 nan 0.000 0.223 314 P C 0.225 177.527 177.300 0.004 0.000 1.144 314 P CA 0.767 63.810 63.100 -0.095 0.000 0.783 314 P CB 0.532 32.209 31.700 -0.038 0.000 0.771 315 D N -0.975 119.414 120.400 -0.019 0.000 2.349 315 D HA 0.014 4.778 4.640 0.207 0.000 0.214 315 D C 0.227 176.541 176.300 0.024 0.000 1.063 315 D CA 0.453 54.459 54.000 0.011 0.000 0.847 315 D CB 0.225 41.025 40.800 -0.001 0.000 0.933 315 D HN 0.143 nan 8.370 nan 0.000 0.513 316 D N 0.743 121.164 120.400 0.035 0.000 2.908 316 D HA 0.081 4.845 4.640 0.207 0.000 0.361 316 D C -0.673 175.680 176.300 0.089 0.000 1.416 316 D CA -0.123 53.907 54.000 0.050 0.000 0.796 316 D CB 0.103 40.928 40.800 0.041 0.000 1.185 316 D HN -0.113 nan 8.370 nan 0.000 0.451 317 E N 1.261 121.528 120.200 0.112 0.000 3.303 317 E HA 0.269 4.743 4.350 0.207 0.000 0.215 317 E C -2.365 174.339 176.600 0.175 0.000 1.181 317 E CA -1.693 54.798 56.400 0.152 0.000 0.998 317 E CB 1.331 31.134 29.700 0.172 0.000 1.312 317 E HN 0.185 nan 8.360 nan 0.000 0.412 318 P HA 0.000 nan 4.420 nan 0.000 0.272 318 P C -0.259 177.249 177.300 0.348 0.000 1.230 318 P CA -0.386 62.856 63.100 0.237 0.000 0.788 318 P CB 0.746 32.568 31.700 0.203 0.000 0.949 319 V N -1.809 118.248 119.914 0.238 0.000 2.975 319 V HA 0.884 5.128 4.120 0.207 0.000 0.318 319 V C -0.112 175.987 176.094 0.009 0.000 1.077 319 V CA -1.375 60.992 62.300 0.111 0.000 1.000 319 V CB 1.145 32.991 31.823 0.038 0.000 1.066 319 V HN 0.664 nan 8.190 nan 0.000 0.452 320 A N 1.523 124.115 122.820 -0.379 0.000 2.293 320 A HA 0.551 4.995 4.320 0.207 0.000 0.302 320 A C -0.095 177.417 177.584 -0.121 0.000 1.119 320 A CA -0.685 51.106 52.037 -0.410 0.000 0.823 320 A CB 0.052 18.552 19.000 -0.833 0.000 1.097 320 A HN 0.957 nan 8.150 nan 0.000 0.491 321 D N 2.176 122.567 120.400 -0.016 0.000 2.390 321 D HA 0.298 5.062 4.640 0.207 0.000 0.249 321 D C -2.413 173.908 176.300 0.035 0.000 1.144 321 D CA -0.735 53.283 54.000 0.030 0.000 0.880 321 D CB 0.077 40.921 40.800 0.073 0.000 1.182 321 D HN 0.185 nan 8.370 nan 0.000 0.451 322 P HA -0.139 nan 4.420 nan 0.000 0.266 322 P C 0.155 177.516 177.300 0.102 0.000 1.186 322 P CA 0.098 63.225 63.100 0.046 0.000 0.767 322 P CB 0.311 32.029 31.700 0.030 0.000 0.820 323 Y N 2.020 122.275 120.300 -0.075 0.000 2.476 323 Y HA 0.123 4.797 4.550 0.205 0.000 0.283 323 Y C -0.022 175.785 175.900 -0.155 0.000 1.109 323 Y CA 0.247 58.248 58.100 -0.165 0.000 1.246 323 Y CB -0.455 37.881 38.460 -0.207 0.000 1.068 323 Y HN 0.434 nan 8.280 nan 0.000 0.552 324 D N 1.115 121.407 120.400 -0.179 0.000 7.535 324 D HA -0.213 4.551 4.640 0.207 0.000 0.259 324 D C -0.343 175.655 176.300 -0.504 0.000 2.071 324 D CA 1.098 54.963 54.000 -0.225 0.000 1.897 324 D CB -0.511 40.236 40.800 -0.088 0.000 0.821 324 D HN 0.683 nan 8.370 nan 0.000 0.521 325 Q N 1.024 120.602 119.800 -0.371 0.000 1.988 325 Q HA 0.090 4.554 4.340 0.207 0.000 0.199 325 Q C 1.377 177.290 176.000 -0.144 0.000 0.767 325 Q CA 0.392 55.948 55.803 -0.412 0.000 0.966 325 Q CB 0.433 28.903 28.738 -0.447 0.000 1.219 325 Q HN 0.494 nan 8.270 nan 0.000 0.432 326 S N -0.092 115.561 115.700 -0.078 0.000 2.489 326 S HA 0.034 4.628 4.470 0.207 0.000 0.228 326 S C 1.732 176.360 174.600 0.047 0.000 0.995 326 S CA 0.304 58.499 58.200 -0.008 0.000 0.934 326 S CB -0.090 63.105 63.200 -0.008 0.000 0.771 326 S HN 0.293 nan 8.310 nan 0.000 0.522 327 L N 0.542 121.805 121.223 0.066 0.000 2.156 327 L HA 0.045 4.509 4.340 0.207 0.000 0.208 327 L C 2.606 179.687 176.870 0.352 0.000 1.095 327 L CA 1.198 56.137 54.840 0.165 0.000 0.770 327 L CB -0.518 41.668 42.059 0.211 0.000 0.914 327 L HN 0.271 nan 8.230 nan 0.000 0.439 328 E N 0.066 120.464 120.200 0.329 0.000 2.204 328 E HA -0.126 4.348 4.350 0.207 0.000 0.194 328 E C 1.911 178.683 176.600 0.287 0.000 0.989 328 E CA 1.157 57.787 56.400 0.384 0.000 0.824 328 E CB -0.005 29.797 29.700 0.170 0.000 0.756 328 E HN 0.387 nan 8.360 nan 0.000 0.477 329 S N -0.114 115.704 115.700 0.197 0.000 2.622 329 S HA 0.233 4.827 4.470 0.207 0.000 0.236 329 S C 0.564 175.270 174.600 0.177 0.000 0.956 329 S CA -0.514 57.773 58.200 0.146 0.000 0.971 329 S CB 0.107 63.352 63.200 0.075 0.000 0.782 329 S HN -0.038 nan 8.310 nan 0.000 0.468 330 R N 1.085 121.752 120.500 0.279 0.000 2.583 330 R HA 0.370 4.834 4.340 0.207 0.000 0.268 330 R C -0.893 175.561 176.300 0.257 0.000 1.101 330 R CA -0.504 55.705 56.100 0.182 0.000 1.180 330 R CB 0.265 30.581 30.300 0.026 0.000 1.128 330 R HN 0.266 nan 8.270 nan 0.000 0.568 331 D N 2.107 122.577 120.400 0.116 0.000 2.472 331 D HA 0.265 5.029 4.640 0.207 0.000 0.234 331 D C -0.415 175.897 176.300 0.021 0.000 1.088 331 D CA -0.026 54.051 54.000 0.128 0.000 0.882 331 D CB 0.806 41.648 40.800 0.070 0.000 1.037 331 D HN 0.191 nan 8.370 nan 0.000 0.520 332 L N 0.958 122.192 121.223 0.018 0.000 2.286 332 L HA 0.460 4.924 4.340 0.207 0.000 0.265 332 L C -0.085 176.721 176.870 -0.106 0.000 1.012 332 L CA -1.220 53.438 54.840 -0.302 0.000 0.818 332 L CB 1.291 42.711 42.059 -1.065 0.000 1.337 332 L HN -0.034 nan 8.230 nan 0.000 0.438 333 L N 0.895 122.027 121.223 -0.151 0.000 2.453 333 L HA 0.182 4.646 4.340 0.207 0.000 0.261 333 L C 1.376 178.288 176.870 0.070 0.000 1.179 333 L CA 0.429 55.257 54.840 -0.021 0.000 0.813 333 L CB 0.440 42.469 42.059 -0.050 0.000 1.110 333 L HN 0.564 nan 8.230 nan 0.000 0.466 334 I N 1.114 121.772 120.570 0.147 0.000 2.208 334 I HA -0.307 3.987 4.170 0.207 0.000 0.245 334 I C 1.823 178.030 176.117 0.151 0.000 1.097 334 I CA 1.583 63.017 61.300 0.224 0.000 1.363 334 I CB -0.061 38.031 38.000 0.153 0.000 1.051 334 I HN 0.762 nan 8.210 nan 0.000 0.413 335 D N 0.224 120.647 120.400 0.038 0.000 2.269 335 D HA -0.168 4.596 4.640 0.207 0.000 0.208 335 D C 1.549 177.823 176.300 -0.044 0.000 0.963 335 D CA 0.754 54.741 54.000 -0.022 0.000 0.864 335 D CB -0.281 40.494 40.800 -0.042 0.000 0.936 335 D HN 0.494 nan 8.370 nan 0.000 0.505 336 E N 0.546 120.696 120.200 -0.084 0.000 2.016 336 E HA -0.118 4.356 4.350 0.207 0.000 0.190 336 E C 2.056 178.557 176.600 -0.165 0.000 0.985 336 E CA 0.832 57.117 56.400 -0.192 0.000 0.802 336 E CB -0.333 29.161 29.700 -0.343 0.000 0.762 336 E HN 0.398 nan 8.360 nan 0.000 0.448 337 W N 1.899 123.173 121.300 -0.044 0.000 2.321 337 W HA -0.234 4.551 4.660 0.208 0.000 0.306 337 W C 2.571 179.149 176.519 0.097 0.000 1.217 337 W CA 1.046 58.385 57.345 -0.012 0.000 1.257 337 W CB -0.074 29.430 29.460 0.073 0.000 1.145 337 W HN 0.068 nan 8.180 nan 0.000 0.509 338 K N 0.128 120.678 120.400 0.250 0.000 2.032 338 K HA -0.237 4.207 4.320 0.207 0.000 0.209 338 K C 2.297 178.942 176.600 0.076 0.000 1.048 338 K CA 1.889 58.093 56.287 -0.139 0.000 0.927 338 K CB -0.556 31.647 32.500 -0.496 0.000 0.712 338 K HN 0.012 nan 8.250 nan 0.000 0.441 339 S N 0.419 116.154 115.700 0.058 0.000 2.387 339 S HA -0.017 4.578 4.470 0.207 0.000 0.226 339 S C 1.948 176.648 174.600 0.166 0.000 1.026 339 S CA 0.697 58.945 58.200 0.079 0.000 0.972 339 S CB -0.212 62.988 63.200 -0.000 0.000 0.814 339 S HN 0.363 nan 8.310 nan 0.000 0.477 340 L N 0.837 122.155 121.223 0.157 0.000 2.083 340 L HA -0.096 4.368 4.340 0.207 0.000 0.209 340 L C 2.699 179.837 176.870 0.446 0.000 1.083 340 L CA 1.575 56.554 54.840 0.232 0.000 0.752 340 L CB -1.002 41.082 42.059 0.041 0.000 0.899 340 L HN 0.346 nan 8.230 nan 0.000 0.433 341 T N -1.694 113.186 114.554 0.544 0.000 2.857 341 T HA -0.195 4.279 4.350 0.207 0.000 0.266 341 T C 1.688 176.632 174.700 0.407 0.000 1.048 341 T CA 0.896 63.370 62.100 0.623 0.000 1.139 341 T CB -0.322 69.052 68.868 0.842 0.000 0.874 341 T HN 0.232 nan 8.240 nan 0.000 0.455 342 Y N 2.766 123.131 120.300 0.108 0.000 2.081 342 Y HA -0.233 4.441 4.550 0.206 0.000 0.280 342 Y C 2.068 177.881 175.900 -0.145 0.000 1.163 342 Y CA 1.632 59.493 58.100 -0.398 0.000 1.135 342 Y CB -0.470 37.666 38.460 -0.541 0.000 0.970 342 Y HN 0.181 nan 8.280 nan 0.000 0.498 343 D N -0.154 120.271 120.400 0.042 0.000 2.144 343 D HA -0.170 4.594 4.640 0.207 0.000 0.199 343 D C 1.956 178.262 176.300 0.010 0.000 0.984 343 D CA 1.447 55.449 54.000 0.004 0.000 0.834 343 D CB -0.253 40.605 40.800 0.097 0.000 0.955 343 D HN 0.489 nan 8.370 nan 0.000 0.465 344 E N 0.558 120.821 120.200 0.105 0.000 2.153 344 E HA -0.082 4.392 4.350 0.207 0.000 0.194 344 E C 2.439 179.081 176.600 0.070 0.000 0.988 344 E CA 0.253 56.724 56.400 0.119 0.000 0.811 344 E CB -0.087 29.716 29.700 0.172 0.000 0.746 344 E HN 0.199 nan 8.360 nan 0.000 0.466 345 V N 1.128 121.033 119.914 -0.014 0.000 2.323 345 V HA -0.217 4.027 4.120 0.207 0.000 0.244 345 V C 2.292 178.343 176.094 -0.071 0.000 1.041 345 V CA 1.189 63.459 62.300 -0.050 0.000 1.025 345 V CB -0.335 31.419 31.823 -0.115 0.000 0.656 345 V HN 0.123 nan 8.190 nan 0.000 0.451 346 I N 1.210 121.637 120.570 -0.238 0.000 2.315 346 I HA -0.168 4.126 4.170 0.207 0.000 0.248 346 I C 2.526 178.617 176.117 -0.043 0.000 1.117 346 I CA 1.888 63.069 61.300 -0.199 0.000 1.404 346 I CB -0.607 37.175 38.000 -0.363 0.000 1.071 346 I HN 0.431 nan 8.210 nan 0.000 0.419 347 S N -0.258 115.436 115.700 -0.011 0.000 2.607 347 S HA -0.045 4.549 4.470 0.207 0.000 0.224 347 S C 0.895 175.526 174.600 0.051 0.000 0.969 347 S CA -0.351 57.860 58.200 0.019 0.000 0.927 347 S CB -0.996 62.218 63.200 0.024 0.000 0.772 347 S HN 0.228 nan 8.310 nan 0.000 0.533 348 F N 3.015 122.945 119.950 -0.032 0.000 2.578 348 F HA 0.400 5.051 4.527 0.207 0.000 0.381 348 F C -0.371 175.420 175.800 -0.014 0.000 1.069 348 F CA -0.470 57.518 58.000 -0.020 0.000 1.231 348 F CB 0.623 39.622 39.000 -0.001 0.000 1.086 348 F HN -0.085 nan 8.300 nan 0.000 0.564 349 V N 8.765 128.159 119.914 -0.867 0.000 2.357 349 V HA 0.319 4.563 4.120 0.207 0.000 0.284 349 V C -1.890 173.535 176.094 -1.115 0.000 1.018 349 V CA -1.751 60.129 62.300 -0.699 0.000 0.841 349 V CB 1.082 32.686 31.823 -0.365 0.000 0.991 349 V HN 0.675 nan 8.190 nan 0.000 0.437 350 P HA 0.210 nan 4.420 nan 0.000 0.269 350 P C -2.504 174.676 177.300 -0.201 0.000 1.215 350 P CA -0.957 61.952 63.100 -0.319 0.000 0.780 350 P CB -0.154 31.564 31.700 0.030 0.000 0.898 351 P HA 0.216 nan 4.420 nan 0.000 0.272 351 P C -2.144 175.139 177.300 -0.028 0.000 1.223 351 P CA -0.963 62.112 63.100 -0.042 0.000 0.784 351 P CB -1.115 30.597 31.700 0.021 0.000 0.923 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 352 P CB 0.000 31.691 31.700 -0.016 0.000 0.726