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 2buv_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELKETPSQTG GPYVHIGLLP KQANIEVFEH NLDNNLVQDN TQGQRIRLEG DATA SEQUENCE QVFDGLGLPL RDVLIEIWQA DTNGVYPSQA DTQGNFLGWG RTGADFGTGF DATA SEQUENCE WSFNTIKPGA VPGRKGSTQA PHISLIIFAR GINIGLHTRV YFDDEAEANA DATA SEQUENCE KDPVLNSIEW ATRRQTLVAK REERDGEVVY RFDIRIQGEN ETVFFDI 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.598 176.600 -0.003 0.000 1.382 4 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 4 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 5 L N 2.134 123.354 121.223 -0.004 0.000 2.334 5 L HA 0.552 4.892 4.340 0.000 0.000 0.272 5 L C -0.030 176.838 176.870 -0.002 0.000 1.020 5 L CA -0.590 54.248 54.840 -0.004 0.000 0.812 5 L CB 1.196 43.251 42.059 -0.006 0.000 1.264 5 L HN 0.338 nan 8.230 nan 0.000 0.439 6 K N 0.776 121.175 120.400 -0.001 0.000 2.118 6 K HA 0.274 4.594 4.320 0.000 0.000 0.267 6 K C -0.346 176.254 176.600 0.000 0.000 0.991 6 K CA -0.708 55.580 56.287 0.001 0.000 0.916 6 K CB 1.180 33.681 32.500 0.002 0.000 1.041 6 K HN 0.549 nan 8.250 nan 0.000 0.455 7 E N 1.267 121.468 120.200 0.003 0.000 2.442 7 E HA -0.036 4.314 4.350 0.000 0.000 0.262 7 E C -0.704 175.898 176.600 0.004 0.000 1.004 7 E CA 0.065 56.467 56.400 0.004 0.000 0.928 7 E CB 0.632 30.338 29.700 0.010 0.000 0.937 7 E HN 0.349 nan 8.360 nan 0.000 0.446 8 T N 6.410 120.964 114.554 0.001 0.000 2.902 8 T HA 0.107 4.457 4.350 0.000 0.000 0.301 8 T C -2.026 172.676 174.700 0.005 0.000 1.012 8 T CA -0.959 61.141 62.100 -0.000 0.000 1.151 8 T CB 0.473 69.338 68.868 -0.005 0.000 0.946 8 T HN 0.435 nan 8.240 nan 0.000 0.542 9 P HA 0.203 nan 4.420 nan 0.000 0.275 9 P C -0.214 177.091 177.300 0.008 0.000 1.228 9 P CA -0.472 62.632 63.100 0.007 0.000 0.786 9 P CB 0.767 32.470 31.700 0.005 0.000 0.927 10 S N 1.597 117.306 115.700 0.015 0.000 2.603 10 S HA 0.234 4.704 4.470 0.000 0.000 0.268 10 S C -0.383 174.221 174.600 0.007 0.000 1.317 10 S CA -0.315 57.895 58.200 0.018 0.000 1.012 10 S CB -0.014 63.209 63.200 0.037 0.000 0.926 10 S HN 0.399 nan 8.310 nan 0.000 0.539 11 Q N 1.211 121.012 119.800 0.001 0.000 2.418 11 Q HA 0.255 4.595 4.340 0.000 0.000 0.282 11 Q C -0.526 175.469 176.000 -0.009 0.000 1.044 11 Q CA -0.603 55.196 55.803 -0.007 0.000 0.813 11 Q CB 1.566 30.296 28.738 -0.014 0.000 1.428 11 Q HN 0.802 nan 8.270 nan 0.000 0.402 12 T N -0.435 114.112 114.554 -0.011 0.000 2.906 12 T HA 0.118 4.468 4.350 0.000 0.000 0.320 12 T C 1.303 175.981 174.700 -0.037 0.000 1.088 12 T CA 1.055 63.148 62.100 -0.012 0.000 1.120 12 T CB 0.354 69.207 68.868 -0.025 0.000 1.000 12 T HN 0.702 nan 8.240 nan 0.000 0.550 13 G N 1.878 110.651 108.800 -0.045 0.000 2.511 13 G HA2 0.426 4.386 3.960 0.000 0.000 0.217 13 G HA3 0.426 4.386 3.960 0.000 0.000 0.217 13 G C 0.918 175.769 174.900 -0.083 0.000 1.133 13 G CA 0.481 45.523 45.100 -0.098 0.000 0.792 13 G HN 1.521 nan 8.290 nan 0.000 0.539 14 G N -0.028 108.723 108.800 -0.081 0.000 2.795 14 G HA2 -0.122 3.838 3.960 0.000 0.000 0.664 14 G HA3 -0.122 3.838 3.960 0.000 0.000 0.664 14 G C -1.091 173.699 174.900 -0.183 0.000 1.381 14 G CA -0.041 44.980 45.100 -0.132 0.000 0.853 14 G HN 0.170 nan 8.290 nan 0.000 0.545 15 P HA 0.008 nan 4.420 nan 0.000 0.233 15 P C 0.470 177.617 177.300 -0.256 0.000 1.167 15 P CA 1.372 64.249 63.100 -0.372 0.000 0.770 15 P CB 0.008 31.365 31.700 -0.571 0.000 0.837 16 Y N -1.335 119.015 120.300 0.083 0.000 2.607 16 Y HA 0.175 4.724 4.550 -0.000 0.000 0.266 16 Y C 2.183 178.127 175.900 0.073 0.000 1.178 16 Y CA -1.006 57.172 58.100 0.130 0.000 1.226 16 Y CB -1.052 37.450 38.460 0.069 0.000 1.144 16 Y HN -0.235 nan 8.280 nan 0.000 0.528 17 V N 0.269 120.195 119.914 0.019 0.000 2.546 17 V HA -0.345 3.775 4.120 0.000 0.000 0.254 17 V C 1.780 177.804 176.094 -0.117 0.000 1.076 17 V CA 2.324 64.567 62.300 -0.096 0.000 1.087 17 V CB -0.260 31.448 31.823 -0.192 0.000 0.674 17 V HN 0.529 nan 8.190 nan 0.000 0.470 18 H N -0.116 119.049 119.070 0.158 0.000 2.422 18 H HA -0.092 4.464 4.556 0.000 0.000 0.298 18 H C 2.122 177.532 175.328 0.136 0.000 1.098 18 H CA 2.083 58.227 56.048 0.160 0.000 1.315 18 H CB -0.405 29.493 29.762 0.226 0.000 1.382 18 H HN 0.447 nan 8.280 nan 0.000 0.523 19 I N 0.016 120.729 120.570 0.238 0.000 2.127 19 I HA -0.238 3.932 4.170 0.000 0.000 0.241 19 I C 2.601 178.789 176.117 0.117 0.000 1.075 19 I CA 1.701 63.092 61.300 0.151 0.000 1.334 19 I CB -0.455 37.615 38.000 0.116 0.000 1.040 19 I HN 0.434 nan 8.210 nan 0.000 0.405 20 G N -0.096 108.767 108.800 0.105 0.000 2.603 20 G HA2 0.082 4.042 3.960 0.000 0.000 0.214 20 G HA3 0.082 4.042 3.960 0.000 0.000 0.214 20 G C 1.544 176.530 174.900 0.143 0.000 1.140 20 G CA 0.024 45.193 45.100 0.115 0.000 0.800 20 G HN 0.245 nan 8.290 nan 0.000 0.533 21 L N -0.917 120.372 121.223 0.110 0.000 2.575 21 L HA 0.454 4.794 4.340 0.000 0.000 0.228 21 L C 0.677 177.648 176.870 0.168 0.000 1.075 21 L CA 0.355 55.271 54.840 0.126 0.000 0.867 21 L CB 0.417 42.510 42.059 0.057 0.000 1.097 21 L HN 0.044 nan 8.230 nan 0.000 0.485 22 L N 1.425 122.749 121.223 0.168 0.000 2.574 22 L HA 0.223 4.563 4.340 0.000 0.000 0.258 22 L C -1.578 175.399 176.870 0.178 0.000 1.520 22 L CA -0.849 54.098 54.840 0.178 0.000 0.775 22 L CB 1.339 43.506 42.059 0.181 0.000 1.028 22 L HN -0.177 nan 8.230 nan 0.000 0.516 23 P HA -0.227 nan 4.420 nan 0.000 0.217 23 P C 1.061 178.402 177.300 0.068 0.000 1.148 23 P CA 1.323 64.481 63.100 0.096 0.000 0.828 23 P CB 0.239 31.945 31.700 0.009 0.000 0.783 24 K N 0.164 120.607 120.400 0.071 0.000 2.147 24 K HA -0.167 4.153 4.320 0.000 0.000 0.205 24 K C 2.281 178.897 176.600 0.028 0.000 1.049 24 K CA 1.095 57.406 56.287 0.041 0.000 0.936 24 K CB -0.538 31.989 32.500 0.045 0.000 0.722 24 K HN 0.301 nan 8.250 nan 0.000 0.446 25 Q N 0.319 120.140 119.800 0.036 0.000 2.224 25 Q HA -0.024 4.316 4.340 0.000 0.000 0.203 25 Q C 1.427 177.447 176.000 0.033 0.000 0.970 25 Q CA 0.962 56.741 55.803 -0.040 0.000 0.865 25 Q CB 0.102 28.781 28.738 -0.099 0.000 0.922 25 Q HN 0.303 nan 8.270 nan 0.000 0.445 26 A N 0.279 123.171 122.820 0.120 0.000 2.307 26 A HA 0.062 4.382 4.320 0.000 0.000 0.218 26 A C -0.054 177.577 177.584 0.079 0.000 1.228 26 A CA -0.005 52.122 52.037 0.151 0.000 0.857 26 A CB 0.114 19.217 19.000 0.171 0.000 0.897 26 A HN 0.509 nan 8.150 nan 0.000 0.495 27 N N -0.568 118.162 118.700 0.049 0.000 2.756 27 N HA -0.133 4.607 4.740 0.000 0.000 0.248 27 N C -0.715 174.794 175.510 -0.001 0.000 1.062 27 N CA 1.070 54.132 53.050 0.021 0.000 0.696 27 N CB -1.335 37.167 38.487 0.024 0.000 0.946 27 N HN 0.603 nan 8.380 nan 0.000 0.548 28 I N 0.851 121.414 120.570 -0.011 0.000 2.411 28 I HA 0.170 4.340 4.170 0.000 0.000 0.284 28 I C 0.172 176.240 176.117 -0.081 0.000 1.012 28 I CA -0.370 60.898 61.300 -0.053 0.000 1.119 28 I CB 1.416 39.374 38.000 -0.070 0.000 1.261 28 I HN -0.089 nan 8.210 nan 0.000 0.448 29 E N 5.648 125.800 120.200 -0.080 0.000 2.055 29 E HA 0.267 4.617 4.350 0.000 0.000 0.274 29 E C 0.371 176.890 176.600 -0.134 0.000 0.949 29 E CA -0.183 56.168 56.400 -0.081 0.000 0.775 29 E CB 1.539 31.213 29.700 -0.043 0.000 1.097 29 E HN 0.591 nan 8.360 nan 0.000 0.404 30 V N 0.092 119.862 119.914 -0.239 0.000 3.305 30 V HA 0.277 4.397 4.120 0.000 0.000 0.247 30 V C 0.128 176.089 176.094 -0.222 0.000 1.426 30 V CA -0.130 61.974 62.300 -0.326 0.000 1.162 30 V CB 0.074 31.500 31.823 -0.660 0.000 0.961 30 V HN 0.241 nan 8.190 nan 0.000 0.449 31 F N 1.470 121.428 119.950 0.013 0.000 2.458 31 F HA 0.684 5.211 4.527 -0.000 0.000 0.330 31 F C 1.474 177.260 175.800 -0.024 0.000 1.082 31 F CA -1.343 56.664 58.000 0.013 0.000 0.995 31 F CB 1.821 40.845 39.000 0.041 0.000 1.170 31 F HN -0.015 nan 8.300 nan 0.000 0.478 32 E N 0.306 120.595 120.200 0.147 0.000 2.076 32 E HA -0.065 4.285 4.350 0.000 0.000 0.190 32 E C -0.099 176.358 176.600 -0.239 0.000 0.979 32 E CA 0.841 57.181 56.400 -0.100 0.000 0.807 32 E CB 0.127 29.713 29.700 -0.190 0.000 0.761 32 E HN 0.437 nan 8.360 nan 0.000 0.454 33 H N 1.048 120.190 119.070 0.120 0.000 2.541 33 H HA 0.326 4.882 4.556 0.000 0.000 0.316 33 H C -0.750 174.643 175.328 0.108 0.000 1.043 33 H CA -0.491 55.608 56.048 0.086 0.000 1.232 33 H CB 0.701 30.485 29.762 0.037 0.000 1.406 33 H HN 0.139 nan 8.280 nan 0.000 0.469 34 N N 3.990 122.822 118.700 0.221 0.000 2.400 34 N HA 0.220 4.960 4.740 0.000 0.000 0.288 34 N C 0.019 175.650 175.510 0.202 0.000 1.024 34 N CA -0.640 52.543 53.050 0.223 0.000 0.894 34 N CB 2.472 41.083 38.487 0.206 0.000 1.173 34 N HN 0.353 nan 8.380 nan 0.000 0.487 35 L N 2.066 123.419 121.223 0.217 0.000 2.453 35 L HA 0.107 4.447 4.340 0.000 0.000 0.272 35 L C 0.524 177.522 176.870 0.212 0.000 1.182 35 L CA 0.160 55.165 54.840 0.275 0.000 0.858 35 L CB 0.092 42.393 42.059 0.403 0.000 1.120 35 L HN 0.689 nan 8.230 nan 0.000 0.474 36 D N 0.597 121.098 120.400 0.169 0.000 2.958 36 D HA 0.141 4.781 4.640 0.000 0.000 0.306 36 D C -0.063 176.268 176.300 0.053 0.000 1.226 36 D CA -0.657 53.399 54.000 0.093 0.000 1.032 36 D CB 0.266 41.121 40.800 0.092 0.000 1.400 36 D HN 0.386 nan 8.370 nan 0.000 0.587 37 N N -0.974 117.755 118.700 0.050 0.000 2.251 37 N HA 0.024 4.764 4.740 0.000 0.000 0.217 37 N C -0.840 174.794 175.510 0.206 0.000 1.124 37 N CA -0.346 52.772 53.050 0.114 0.000 0.843 37 N CB -0.433 37.942 38.487 -0.188 0.000 1.024 37 N HN 0.504 nan 8.380 nan 0.000 0.501 38 N N 0.779 119.569 118.700 0.150 0.000 2.558 38 N HA 0.178 4.919 4.740 0.000 0.000 0.242 38 N C -0.325 175.276 175.510 0.153 0.000 0.979 38 N CA -0.428 52.713 53.050 0.152 0.000 0.931 38 N CB 0.732 39.287 38.487 0.114 0.000 1.122 38 N HN -0.080 nan 8.380 nan 0.000 0.508 39 L N 3.347 124.675 121.223 0.176 0.000 2.592 39 L HA 0.197 4.537 4.340 0.000 0.000 0.227 39 L C -0.005 177.019 176.870 0.256 0.000 1.127 39 L CA 0.356 55.292 54.840 0.160 0.000 0.884 39 L CB 0.380 42.528 42.059 0.147 0.000 1.065 39 L HN 0.378 nan 8.230 nan 0.000 0.457 40 V N 0.288 120.329 119.914 0.211 0.000 2.364 40 V HA 0.265 4.385 4.120 0.000 0.000 0.272 40 V C 0.206 176.385 176.094 0.143 0.000 1.036 40 V CA -0.647 61.764 62.300 0.185 0.000 0.880 40 V CB 0.974 32.874 31.823 0.129 0.000 0.991 40 V HN 0.242 nan 8.190 nan 0.000 0.460 41 Q N 2.237 122.124 119.800 0.145 0.000 2.180 41 Q HA 0.255 4.595 4.340 0.000 0.000 0.241 41 Q C 0.864 176.911 176.000 0.079 0.000 0.970 41 Q CA -0.702 55.166 55.803 0.108 0.000 0.919 41 Q CB 1.332 30.139 28.738 0.115 0.000 1.222 41 Q HN 0.824 nan 8.270 nan 0.000 0.482 42 D N 0.644 121.081 120.400 0.062 0.000 2.133 42 D HA -0.214 4.426 4.640 0.000 0.000 0.195 42 D C 0.421 176.741 176.300 0.034 0.000 0.997 42 D CA 1.526 55.552 54.000 0.044 0.000 0.840 42 D CB -0.157 40.666 40.800 0.038 0.000 0.947 42 D HN 0.378 nan 8.370 nan 0.000 0.452 43 N N -0.244 118.478 118.700 0.037 0.000 2.322 43 N HA 0.032 4.772 4.740 0.000 0.000 0.194 43 N C -0.552 174.969 175.510 0.018 0.000 1.126 43 N CA 0.134 53.198 53.050 0.024 0.000 0.845 43 N CB 0.450 38.952 38.487 0.025 0.000 0.976 43 N HN 0.069 nan 8.380 nan 0.000 0.475 44 T N 1.304 115.876 114.554 0.031 0.000 2.888 44 T HA 0.049 4.399 4.350 0.000 0.000 0.301 44 T C 0.459 175.125 174.700 -0.055 0.000 1.001 44 T CA 0.118 62.223 62.100 0.008 0.000 1.147 44 T CB 0.647 69.550 68.868 0.058 0.000 0.931 44 T HN 0.157 nan 8.240 nan 0.000 0.541 45 Q N 1.159 120.892 119.800 -0.111 0.000 2.259 45 Q HA 0.568 4.908 4.340 0.000 0.000 0.246 45 Q C 0.725 176.615 176.000 -0.184 0.000 0.920 45 Q CA -0.213 55.514 55.803 -0.128 0.000 0.895 45 Q CB 1.389 30.050 28.738 -0.128 0.000 1.220 45 Q HN 1.028 nan 8.270 nan 0.000 0.439 46 G N 0.886 109.601 108.800 -0.142 0.000 2.423 46 G HA2 -0.133 3.827 3.960 0.000 0.000 0.684 46 G HA3 -0.133 3.827 3.960 0.000 0.000 0.684 46 G C -1.428 173.403 174.900 -0.115 0.000 1.309 46 G CA -0.879 44.128 45.100 -0.155 0.000 0.950 46 G HN 0.676 nan 8.290 nan 0.000 0.587 47 Q N -0.189 119.543 119.800 -0.113 0.000 2.279 47 Q HA 0.739 5.079 4.340 0.000 0.000 0.256 47 Q C 0.226 176.189 176.000 -0.062 0.000 0.937 47 Q CA -0.625 55.131 55.803 -0.078 0.000 0.933 47 Q CB 1.113 29.808 28.738 -0.071 0.000 1.189 47 Q HN 0.506 nan 8.270 nan 0.000 0.417 48 R N 2.783 123.264 120.500 -0.032 0.000 2.537 48 R HA 0.408 4.748 4.340 0.000 0.000 0.280 48 R C -0.206 176.107 176.300 0.022 0.000 1.058 48 R CA 0.261 56.362 56.100 0.002 0.000 1.057 48 R CB 0.223 30.530 30.300 0.011 0.000 0.973 48 R HN 0.808 nan 8.270 nan 0.000 0.438 49 I N -2.107 118.502 120.570 0.065 0.000 3.006 49 I HA 0.587 4.757 4.170 0.000 0.000 0.306 49 I C -0.877 175.333 176.117 0.154 0.000 1.250 49 I CA -1.319 60.046 61.300 0.109 0.000 0.996 49 I CB 2.533 40.653 38.000 0.200 0.000 1.261 49 I HN 0.408 nan 8.210 nan 0.000 0.442 50 R N 3.109 123.706 120.500 0.162 0.000 2.514 50 R HA 0.723 5.063 4.340 0.000 0.000 0.301 50 R C -1.951 174.512 176.300 0.272 0.000 0.962 50 R CA -0.730 55.483 56.100 0.187 0.000 0.882 50 R CB 1.968 32.334 30.300 0.111 0.000 1.143 50 R HN 0.750 nan 8.270 nan 0.000 0.452 51 L N 4.089 125.518 121.223 0.343 0.000 2.333 51 L HA 0.473 4.813 4.340 0.000 0.000 0.280 51 L C -1.095 175.958 176.870 0.305 0.000 1.004 51 L CA 0.026 55.114 54.840 0.414 0.000 0.820 51 L CB 1.429 43.800 42.059 0.520 0.000 1.247 51 L HN 0.852 nan 8.230 nan 0.000 0.416 52 E N 3.529 123.772 120.200 0.070 0.000 2.413 52 E HA 0.882 5.232 4.350 0.000 0.000 0.277 52 E C -1.031 175.158 176.600 -0.685 0.000 0.958 52 E CA -0.711 55.472 56.400 -0.361 0.000 0.779 52 E CB 2.075 31.728 29.700 -0.078 0.000 1.278 52 E HN 0.796 nan 8.360 nan 0.000 0.456 53 G N 0.652 108.634 108.800 -1.365 0.000 2.348 53 G HA2 0.337 4.297 3.960 0.000 0.000 0.296 53 G HA3 0.337 4.297 3.960 0.000 0.000 0.296 53 G C -1.649 172.488 174.900 -1.271 0.000 1.258 53 G CA -0.682 43.839 45.100 -0.964 0.000 0.868 53 G HN 0.504 nan 8.290 nan 0.000 0.488 54 Q N -1.477 117.936 119.800 -0.645 0.000 2.484 54 Q HA 0.684 5.024 4.340 0.000 0.000 0.285 54 Q C -1.317 174.539 176.000 -0.240 0.000 1.097 54 Q CA -0.980 54.488 55.803 -0.559 0.000 0.802 54 Q CB 3.243 31.370 28.738 -1.019 0.000 1.444 54 Q HN 0.404 nan 8.270 nan 0.000 0.429 55 V N 1.541 121.278 119.914 -0.295 0.000 2.495 55 V HA 0.509 4.629 4.120 0.000 0.000 0.298 55 V C -1.146 174.672 176.094 -0.460 0.000 1.031 55 V CA -0.549 61.632 62.300 -0.199 0.000 0.871 55 V CB 0.792 32.591 31.823 -0.041 0.000 0.988 55 V HN 0.525 nan 8.190 nan 0.000 0.432 56 F N 3.011 122.975 119.950 0.024 0.000 2.480 56 F HA 0.566 5.093 4.527 0.000 0.000 0.329 56 F C 0.465 176.272 175.800 0.012 0.000 1.091 56 F CA -0.974 57.029 58.000 0.005 0.000 0.972 56 F CB 1.517 40.507 39.000 -0.017 0.000 1.150 56 F HN 0.684 nan 8.300 nan 0.000 0.467 57 D N 0.429 120.942 120.400 0.187 0.000 2.511 57 D HA 0.274 4.914 4.640 0.000 0.000 0.276 57 D C 1.399 177.759 176.300 0.100 0.000 1.220 57 D CA -0.577 53.487 54.000 0.106 0.000 1.077 57 D CB 0.075 40.913 40.800 0.063 0.000 1.126 57 D HN 0.574 nan 8.370 nan 0.000 0.583 58 G N -1.180 107.654 108.800 0.057 0.000 2.559 58 G HA2 -0.081 3.880 3.960 0.000 0.000 0.216 58 G HA3 -0.081 3.880 3.960 0.000 0.000 0.216 58 G C 1.209 176.126 174.900 0.029 0.000 1.126 58 G CA 0.149 45.272 45.100 0.037 0.000 0.778 58 G HN 0.389 nan 8.290 nan 0.000 0.543 59 L N -0.109 121.138 121.223 0.040 0.000 2.607 59 L HA 0.274 4.614 4.340 0.000 0.000 0.228 59 L C 1.905 178.794 176.870 0.033 0.000 1.123 59 L CA 0.379 55.236 54.840 0.029 0.000 0.890 59 L CB 0.208 42.286 42.059 0.032 0.000 1.103 59 L HN 0.313 nan 8.230 nan 0.000 0.468 60 G N 0.625 109.457 108.800 0.054 0.000 2.143 60 G HA2 -0.263 3.697 3.960 0.000 0.000 0.249 60 G HA3 -0.263 3.697 3.960 0.000 0.000 0.249 60 G C 0.066 175.074 174.900 0.180 0.000 0.981 60 G CA -0.096 45.019 45.100 0.025 0.000 0.665 60 G HN 0.231 nan 8.290 nan 0.000 0.528 61 L N 1.308 122.666 121.223 0.225 0.000 2.334 61 L HA 0.530 4.870 4.340 0.000 0.000 0.275 61 L C -1.782 175.236 176.870 0.247 0.000 1.036 61 L CA -2.540 52.446 54.840 0.245 0.000 0.807 61 L CB 1.700 43.831 42.059 0.119 0.000 1.231 61 L HN -0.106 nan 8.230 nan 0.000 0.438 62 P HA 0.128 nan 4.420 nan 0.000 0.275 62 P C -0.851 176.407 177.300 -0.069 0.000 1.227 62 P CA -0.462 62.533 63.100 -0.174 0.000 0.781 62 P CB 0.768 32.313 31.700 -0.259 0.000 0.906 63 L N 4.490 125.658 121.223 -0.092 0.000 2.369 63 L HA 0.200 4.540 4.340 0.000 0.000 0.279 63 L C 1.744 178.629 176.870 0.025 0.000 1.108 63 L CA 0.660 55.491 54.840 -0.014 0.000 0.852 63 L CB -0.071 41.980 42.059 -0.014 0.000 1.169 63 L HN 0.273 nan 8.230 nan 0.000 0.452 64 R N 1.536 122.074 120.500 0.063 0.000 2.388 64 R HA 0.078 4.418 4.340 0.000 0.000 0.247 64 R C -0.214 176.226 176.300 0.234 0.000 0.931 64 R CA 0.248 56.429 56.100 0.134 0.000 1.082 64 R CB 0.098 30.469 30.300 0.119 0.000 1.135 64 R HN 0.712 nan 8.270 nan 0.000 0.525 65 D N -1.428 119.086 120.400 0.190 0.000 2.582 65 D HA 0.009 4.649 4.640 0.000 0.000 0.246 65 D C 0.083 176.532 176.300 0.247 0.000 1.334 65 D CA -0.327 53.851 54.000 0.296 0.000 0.805 65 D CB 0.030 40.928 40.800 0.164 0.000 1.087 65 D HN -0.148 nan 8.370 nan 0.000 0.499 66 V N 0.746 120.759 119.914 0.164 0.000 2.732 66 V HA 0.431 4.551 4.120 0.000 0.000 0.297 66 V C -0.408 175.732 176.094 0.078 0.000 1.060 66 V CA -0.661 61.686 62.300 0.078 0.000 1.038 66 V CB 1.454 33.283 31.823 0.010 0.000 1.003 66 V HN 0.313 nan 8.190 nan 0.000 0.481 67 L N 6.796 128.044 121.223 0.042 0.000 2.346 67 L HA 0.662 5.002 4.340 0.000 0.000 0.276 67 L C -1.037 175.855 176.870 0.036 0.000 1.006 67 L CA -0.467 54.401 54.840 0.046 0.000 0.817 67 L CB 1.539 43.623 42.059 0.042 0.000 1.272 67 L HN 0.530 nan 8.230 nan 0.000 0.421 68 I N 3.451 124.020 120.570 -0.002 0.000 2.608 68 I HA 0.522 4.692 4.170 0.000 0.000 0.295 68 I C -0.490 175.705 176.117 0.130 0.000 1.049 68 I CA -0.575 60.700 61.300 -0.040 0.000 1.063 68 I CB 1.930 39.792 38.000 -0.231 0.000 1.248 68 I HN 0.676 nan 8.210 nan 0.000 0.424 69 E N 5.018 125.244 120.200 0.044 0.000 2.343 69 E HA 0.715 5.065 4.350 0.000 0.000 0.270 69 E C -1.061 175.416 176.600 -0.204 0.000 0.895 69 E CA -0.767 55.600 56.400 -0.056 0.000 0.767 69 E CB 3.541 33.311 29.700 0.117 0.000 1.248 69 E HN 0.574 nan 8.360 nan 0.000 0.440 70 I N -1.783 118.521 120.570 -0.443 0.000 2.689 70 I HA 0.651 4.821 4.170 0.000 0.000 0.299 70 I C -1.234 174.886 176.117 0.005 0.000 1.059 70 I CA -0.837 60.274 61.300 -0.316 0.000 1.055 70 I CB 2.361 39.961 38.000 -0.666 0.000 1.243 70 I HN 0.599 nan 8.210 nan 0.000 0.425 71 W N 6.781 128.063 121.300 -0.031 0.000 2.839 71 W HA 0.590 5.250 4.660 0.001 0.000 0.334 71 W C -1.991 174.621 176.519 0.155 0.000 1.064 71 W CA -0.484 56.938 57.345 0.128 0.000 1.236 71 W CB 2.144 31.714 29.460 0.182 0.000 1.405 71 W HN 0.916 nan 8.180 nan 0.000 0.478 72 Q N 3.566 123.056 119.800 -0.515 0.000 2.630 72 Q HA 0.749 5.089 4.340 0.000 0.000 0.295 72 Q C -1.530 174.092 176.000 -0.629 0.000 0.944 72 Q CA -1.009 54.543 55.803 -0.418 0.000 0.766 72 Q CB 1.773 30.393 28.738 -0.196 0.000 1.471 72 Q HN 0.418 nan 8.270 nan 0.000 0.416 73 A N 0.815 123.139 122.820 -0.827 0.000 2.246 73 A HA 0.522 4.842 4.320 0.000 0.000 0.291 73 A C -0.342 177.026 177.584 -0.361 0.000 1.103 73 A CA 0.111 51.575 52.037 -0.956 0.000 0.844 73 A CB 0.117 18.404 19.000 -1.188 0.000 1.136 73 A HN 0.874 nan 8.150 nan 0.000 0.500 74 D N -1.057 119.145 120.400 -0.330 0.000 2.440 74 D HA 0.109 4.749 4.640 0.000 0.000 0.269 74 D C 1.032 177.076 176.300 -0.427 0.000 1.249 74 D CA 0.472 54.183 54.000 -0.482 0.000 1.055 74 D CB -0.462 40.127 40.800 -0.352 0.000 1.104 74 D HN 0.305 nan 8.370 nan 0.000 0.561 75 T N -1.589 112.715 114.554 -0.417 0.000 2.929 75 T HA -0.094 4.257 4.350 0.000 0.000 0.271 75 T C 0.852 175.418 174.700 -0.222 0.000 1.085 75 T CA 0.946 62.867 62.100 -0.300 0.000 1.125 75 T CB -0.487 68.226 68.868 -0.259 0.000 0.874 75 T HN 0.309 nan 8.240 nan 0.000 0.494 76 N N 0.358 118.935 118.700 -0.205 0.000 2.268 76 N HA 0.194 4.934 4.740 0.000 0.000 0.204 76 N C 1.164 176.578 175.510 -0.160 0.000 1.124 76 N CA 0.697 53.655 53.050 -0.152 0.000 0.838 76 N CB 0.517 38.935 38.487 -0.115 0.000 0.994 76 N HN 0.516 nan 8.380 nan 0.000 0.489 77 G N 0.380 109.042 108.800 -0.228 0.000 2.160 77 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 77 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 77 G C -0.301 174.436 174.900 -0.271 0.000 1.022 77 G CA 0.109 45.051 45.100 -0.265 0.000 0.741 77 G HN 0.178 nan 8.290 nan 0.000 0.508 78 V N 0.246 120.001 119.914 -0.266 0.000 2.459 78 V HA 0.590 4.710 4.120 0.000 0.000 0.295 78 V C 0.043 175.992 176.094 -0.241 0.000 1.029 78 V CA -1.296 60.905 62.300 -0.165 0.000 0.874 78 V CB 1.438 33.222 31.823 -0.065 0.000 0.985 78 V HN 0.230 nan 8.190 nan 0.000 0.438 79 Y N 5.675 125.971 120.300 -0.006 0.000 2.304 79 Y HA 0.350 4.901 4.550 0.000 0.000 0.328 79 Y C -1.640 174.329 175.900 0.115 0.000 1.123 79 Y CA -2.067 56.033 58.100 -0.001 0.000 1.218 79 Y CB 1.216 39.741 38.460 0.108 0.000 1.207 79 Y HN 0.421 nan 8.280 nan 0.000 0.495 80 P HA 0.083 nan 4.420 nan 0.000 0.225 80 P C -0.742 176.777 177.300 0.365 0.000 1.813 80 P CA 0.078 63.350 63.100 0.286 0.000 1.013 80 P CB 0.369 32.214 31.700 0.242 0.000 1.961 81 S N 1.180 117.075 115.700 0.325 0.000 2.541 81 S HA 0.218 4.689 4.470 0.000 0.000 0.271 81 S C 0.942 175.627 174.600 0.142 0.000 1.133 81 S CA -0.548 57.791 58.200 0.230 0.000 0.876 81 S CB 1.670 65.044 63.200 0.290 0.000 1.105 81 S HN 0.114 nan 8.310 nan 0.000 0.470 82 Q N 1.887 121.730 119.800 0.072 0.000 2.364 82 Q HA 0.017 4.357 4.340 0.000 0.000 0.207 82 Q C 1.926 177.954 176.000 0.046 0.000 0.970 82 Q CA 1.300 57.132 55.803 0.048 0.000 0.888 82 Q CB -0.209 28.540 28.738 0.018 0.000 0.951 82 Q HN 0.821 nan 8.270 nan 0.000 0.469 83 A N 0.910 123.759 122.820 0.048 0.000 2.206 83 A HA -0.074 4.247 4.320 0.000 0.000 0.211 83 A C 0.682 178.307 177.584 0.069 0.000 1.158 83 A CA 0.096 52.155 52.037 0.037 0.000 0.761 83 A CB 0.048 19.050 19.000 0.003 0.000 0.801 83 A HN 0.199 nan 8.150 nan 0.000 0.473 84 D N 0.922 121.393 120.400 0.118 0.000 2.348 84 D HA 0.096 4.736 4.640 0.000 0.000 0.253 84 D C 0.707 177.064 176.300 0.095 0.000 1.161 84 D CA 0.940 55.027 54.000 0.146 0.000 0.876 84 D CB 0.976 41.908 40.800 0.219 0.000 1.160 84 D HN 0.218 nan 8.370 nan 0.000 0.459 85 T N 0.640 115.243 114.554 0.080 0.000 3.186 85 T HA 0.068 4.418 4.350 0.000 0.000 0.257 85 T C 1.241 175.970 174.700 0.050 0.000 1.029 85 T CA -0.140 61.993 62.100 0.055 0.000 0.916 85 T CB 0.113 69.006 68.868 0.042 0.000 1.041 85 T HN 0.402 nan 8.240 nan 0.000 0.562 86 Q N 1.359 121.194 119.800 0.058 0.000 2.369 86 Q HA 0.208 4.548 4.340 0.000 0.000 0.206 86 Q C 1.304 177.321 176.000 0.029 0.000 0.963 86 Q CA 0.383 56.212 55.803 0.042 0.000 0.894 86 Q CB -0.237 28.525 28.738 0.041 0.000 0.965 86 Q HN 0.771 nan 8.270 nan 0.000 0.475 87 G N 2.722 111.541 108.800 0.031 0.000 2.417 87 G HA2 -0.227 3.733 3.960 0.000 0.000 0.291 87 G HA3 -0.227 3.733 3.960 0.000 0.000 0.291 87 G C -0.340 174.571 174.900 0.017 0.000 1.094 87 G CA -0.160 44.953 45.100 0.022 0.000 1.146 87 G HN 0.346 nan 8.290 nan 0.000 0.519 88 N N -0.565 118.207 118.700 0.119 0.000 2.983 88 N HA -0.118 4.622 4.740 0.000 0.000 0.285 88 N C -0.185 175.477 175.510 0.253 0.000 1.332 88 N CA 1.635 54.767 53.050 0.137 0.000 0.983 88 N CB -0.485 38.060 38.487 0.096 0.000 1.135 88 N HN 0.635 nan 8.380 nan 0.000 0.614 89 F N 0.002 119.975 119.950 0.038 0.000 2.722 89 F HA 0.160 4.687 4.527 0.000 0.000 0.336 89 F C 0.240 176.093 175.800 0.088 0.000 1.216 89 F CA -0.946 57.081 58.000 0.046 0.000 1.065 89 F CB 0.606 39.609 39.000 0.004 0.000 1.325 89 F HN -0.152 nan 8.300 nan 0.000 0.524 90 L N 5.314 126.344 121.223 -0.322 0.000 2.179 90 L HA 0.327 4.667 4.340 0.000 0.000 0.208 90 L C 1.703 178.425 176.870 -0.247 0.000 1.096 90 L CA 2.296 57.037 54.840 -0.166 0.000 0.779 90 L CB -0.573 41.484 42.059 -0.004 0.000 0.922 90 L HN 1.054 nan 8.230 nan 0.000 0.443 91 G N -2.125 106.068 108.800 -1.012 0.000 2.199 91 G HA2 -0.355 3.605 3.960 0.000 0.000 0.254 91 G HA3 -0.355 3.605 3.960 0.000 0.000 0.254 91 G C 0.020 174.916 174.900 -0.007 0.000 0.982 91 G CA 0.344 45.007 45.100 -0.728 0.000 0.632 91 G HN 0.420 nan 8.290 nan 0.000 0.529 92 W N 0.500 121.783 121.300 -0.028 0.000 2.950 92 W HA 0.638 5.298 4.660 0.000 0.000 0.340 92 W C 0.159 176.713 176.519 0.058 0.000 1.139 92 W CA 0.043 57.474 57.345 0.144 0.000 1.188 92 W CB 1.731 31.337 29.460 0.244 0.000 1.426 92 W HN 0.702 nan 8.180 nan 0.000 0.531 93 G N 2.996 111.284 108.800 -0.854 0.000 2.684 93 G HA2 0.642 4.603 3.960 0.000 0.000 0.290 93 G HA3 0.642 4.603 3.960 0.000 0.000 0.290 93 G C -2.288 172.041 174.900 -0.950 0.000 1.425 93 G CA -1.204 43.456 45.100 -0.734 0.000 0.822 93 G HN 0.623 nan 8.290 nan 0.000 0.482 94 R N -0.567 119.699 120.500 -0.389 0.000 2.651 94 R HA 0.732 5.072 4.340 0.000 0.000 0.278 94 R C -1.525 174.772 176.300 -0.005 0.000 1.010 94 R CA -0.430 55.588 56.100 -0.137 0.000 0.896 94 R CB 2.387 32.584 30.300 -0.172 0.000 1.211 94 R HN 0.704 nan 8.270 nan 0.000 0.456 95 T N 1.025 115.546 114.554 -0.056 0.000 2.816 95 T HA 0.717 5.067 4.350 0.000 0.000 0.299 95 T C -1.198 173.464 174.700 -0.064 0.000 1.230 95 T CA -0.433 61.551 62.100 -0.193 0.000 1.007 95 T CB 1.673 70.187 68.868 -0.590 0.000 1.289 95 T HN 0.740 nan 8.240 nan 0.000 0.508 96 G N 0.524 109.315 108.800 -0.015 0.000 2.519 96 G HA2 0.700 4.660 3.960 0.000 0.000 0.307 96 G HA3 0.700 4.660 3.960 0.000 0.000 0.307 96 G C -0.473 174.478 174.900 0.085 0.000 1.266 96 G CA -0.277 44.870 45.100 0.080 0.000 0.970 96 G HN 0.961 nan 8.290 nan 0.000 0.481 97 A N 0.801 123.712 122.820 0.151 0.000 2.425 97 A HA 0.461 4.781 4.320 0.000 0.000 0.242 97 A C 0.361 177.984 177.584 0.065 0.000 1.077 97 A CA -0.074 52.067 52.037 0.174 0.000 0.781 97 A CB 0.229 19.349 19.000 0.199 0.000 1.020 97 A HN 0.768 nan 8.150 nan 0.000 0.494 98 D N 0.452 120.884 120.400 0.054 0.000 2.455 98 D HA 0.122 4.762 4.640 0.000 0.000 0.241 98 D C 0.332 176.697 176.300 0.108 0.000 1.138 98 D CA 0.113 54.105 54.000 -0.012 0.000 0.877 98 D CB 0.039 40.875 40.800 0.060 0.000 1.187 98 D HN 0.329 nan 8.370 nan 0.000 0.451 99 F N 2.199 122.155 119.950 0.009 0.000 2.365 99 F HA 0.109 4.636 4.527 0.000 0.000 0.300 99 F C 2.302 178.111 175.800 0.015 0.000 1.090 99 F CA 0.982 58.980 58.000 -0.005 0.000 1.408 99 F CB -0.674 38.304 39.000 -0.037 0.000 1.060 99 F HN 0.542 nan 8.300 nan 0.000 0.534 100 G N -1.206 107.718 108.800 0.207 0.000 2.559 100 G HA2 -0.067 3.893 3.960 0.000 0.000 0.209 100 G HA3 -0.067 3.893 3.960 0.000 0.000 0.209 100 G C 1.599 176.571 174.900 0.119 0.000 1.151 100 G CA 0.909 46.090 45.100 0.135 0.000 0.824 100 G HN 0.379 nan 8.290 nan 0.000 0.543 101 T N -3.519 111.115 114.554 0.132 0.000 3.015 101 T HA 0.378 4.728 4.350 0.000 0.000 0.250 101 T C 1.939 176.718 174.700 0.131 0.000 1.057 101 T CA 1.090 63.285 62.100 0.158 0.000 1.066 101 T CB 0.352 69.359 68.868 0.231 0.000 0.959 101 T HN 1.348 nan 8.240 nan 0.000 0.488 102 G N 0.896 109.763 108.800 0.112 0.000 2.179 102 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 102 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 102 G C -0.095 174.798 174.900 -0.011 0.000 0.977 102 G CA -0.113 45.009 45.100 0.037 0.000 0.641 102 G HN 0.542 nan 8.290 nan 0.000 0.533 103 F N 1.321 121.256 119.950 -0.026 0.000 2.418 103 F HA 0.599 5.126 4.527 0.000 0.000 0.341 103 F C 1.234 177.016 175.800 -0.029 0.000 1.120 103 F CA 0.113 58.046 58.000 -0.112 0.000 1.232 103 F CB 0.488 39.410 39.000 -0.131 0.000 1.175 103 F HN 0.312 nan 8.300 nan 0.000 0.569 104 W N 1.498 122.854 121.300 0.093 0.000 2.962 104 W HA 0.744 5.404 4.660 0.001 0.000 0.341 104 W C -1.489 175.047 176.519 0.029 0.000 1.155 104 W CA -1.300 56.042 57.345 -0.005 0.000 1.165 104 W CB 0.966 30.389 29.460 -0.062 0.000 1.435 104 W HN 0.585 nan 8.180 nan 0.000 0.546 105 S N 0.305 116.106 115.700 0.168 0.000 2.587 105 S HA 0.825 5.295 4.470 0.000 0.000 0.269 105 S C -1.872 172.657 174.600 -0.119 0.000 1.154 105 S CA -0.745 57.524 58.200 0.115 0.000 0.824 105 S CB 2.341 65.566 63.200 0.042 0.000 1.118 105 S HN 0.400 nan 8.310 nan 0.000 0.462 106 F N 0.696 120.806 119.950 0.268 0.000 2.588 106 F HA 0.540 5.067 4.527 0.000 0.000 0.310 106 F C -0.237 175.652 175.800 0.149 0.000 1.082 106 F CA -0.742 57.370 58.000 0.187 0.000 0.929 106 F CB 2.219 41.332 39.000 0.189 0.000 1.254 106 F HN 0.545 nan 8.300 nan 0.000 0.455 107 N N 1.604 120.485 118.700 0.302 0.000 2.437 107 N HA 0.422 5.162 4.740 0.000 0.000 0.259 107 N C -0.379 175.268 175.510 0.230 0.000 0.983 107 N CA 0.027 53.205 53.050 0.212 0.000 0.937 107 N CB 1.979 40.553 38.487 0.146 0.000 1.122 107 N HN 0.715 nan 8.380 nan 0.000 0.499 108 T N 0.919 115.598 114.554 0.208 0.000 2.598 108 T HA 0.617 4.967 4.350 0.000 0.000 0.289 108 T C -1.315 173.462 174.700 0.128 0.000 1.056 108 T CA -0.319 61.901 62.100 0.199 0.000 1.088 108 T CB 0.866 69.849 68.868 0.193 0.000 1.519 108 T HN 0.182 nan 8.240 nan 0.000 0.488 109 I N 1.492 122.116 120.570 0.089 0.000 2.740 109 I HA 0.515 4.685 4.170 0.000 0.000 0.303 109 I C -0.309 175.742 176.117 -0.111 0.000 1.044 109 I CA -0.768 60.498 61.300 -0.056 0.000 1.064 109 I CB 1.936 39.810 38.000 -0.210 0.000 1.249 109 I HN 0.506 nan 8.210 nan 0.000 0.433 110 K N 7.168 127.459 120.400 -0.182 0.000 2.349 110 K HA 0.334 4.654 4.320 0.000 0.000 0.288 110 K C -2.360 174.055 176.600 -0.308 0.000 1.058 110 K CA -1.375 54.716 56.287 -0.328 0.000 0.953 110 K CB 0.595 32.860 32.500 -0.393 0.000 0.997 110 K HN 0.274 nan 8.250 nan 0.000 0.477 111 P HA 0.103 nan 4.420 nan 0.000 0.274 111 P C -0.205 176.948 177.300 -0.245 0.000 1.231 111 P CA -0.387 62.551 63.100 -0.270 0.000 0.790 111 P CB 1.079 32.618 31.700 -0.269 0.000 0.951 112 G N 0.642 109.292 108.800 -0.250 0.000 2.562 112 G HA2 0.478 4.438 3.960 0.000 0.000 0.275 112 G HA3 0.478 4.438 3.960 0.000 0.000 0.275 112 G C -0.354 174.446 174.900 -0.167 0.000 1.196 112 G CA -0.494 44.495 45.100 -0.186 0.000 0.908 112 G HN 0.663 nan 8.290 nan 0.000 0.524 113 A N -0.612 122.151 122.820 -0.094 0.000 2.462 113 A HA 0.518 4.838 4.320 0.000 0.000 0.243 113 A C 0.030 177.580 177.584 -0.058 0.000 1.076 113 A CA -0.116 51.895 52.037 -0.043 0.000 0.773 113 A CB 0.539 19.542 19.000 0.005 0.000 1.010 113 A HN 0.753 nan 8.150 nan 0.000 0.493 114 V N 4.359 124.264 119.914 -0.014 0.000 2.581 114 V HA 0.363 4.483 4.120 0.000 0.000 0.303 114 V C -2.249 173.894 176.094 0.082 0.000 1.041 114 V CA -1.687 60.625 62.300 0.020 0.000 0.907 114 V CB 1.765 33.626 31.823 0.064 0.000 0.994 114 V HN 0.782 nan 8.190 nan 0.000 0.442 115 P HA 0.208 nan 4.420 nan 0.000 0.266 115 P C 0.144 177.494 177.300 0.083 0.000 1.195 115 P CA 0.462 63.602 63.100 0.066 0.000 0.768 115 P CB 0.573 32.307 31.700 0.056 0.000 0.838 116 G N 2.499 111.336 108.800 0.063 0.000 2.671 116 G HA2 0.430 4.390 3.960 0.000 0.000 0.275 116 G HA3 0.430 4.390 3.960 0.000 0.000 0.275 116 G C -0.504 174.415 174.900 0.032 0.000 1.368 116 G CA -0.827 44.303 45.100 0.050 0.000 1.044 116 G HN 0.341 nan 8.290 nan 0.000 0.543 117 R N -0.372 120.137 120.500 0.016 0.000 2.615 117 R HA 0.311 4.651 4.340 0.000 0.000 0.270 117 R C -0.041 176.264 176.300 0.009 0.000 1.081 117 R CA -0.241 55.865 56.100 0.010 0.000 1.154 117 R CB 0.346 30.645 30.300 -0.001 0.000 1.063 117 R HN 0.559 nan 8.270 nan 0.000 0.519 118 K N 0.805 121.210 120.400 0.007 0.000 3.278 118 K HA -0.262 4.058 4.320 0.000 0.000 0.270 118 K C 0.573 177.178 176.600 0.008 0.000 0.955 118 K CA 0.585 56.876 56.287 0.006 0.000 0.723 118 K CB -1.707 30.794 32.500 0.002 0.000 1.382 118 K HN 1.145 nan 8.250 nan 0.000 0.461 119 G N -0.614 108.193 108.800 0.012 0.000 2.168 119 G HA2 -0.400 3.560 3.960 0.000 0.000 0.263 119 G HA3 -0.400 3.560 3.960 0.000 0.000 0.263 119 G C 0.234 175.143 174.900 0.014 0.000 0.977 119 G CA 0.621 45.729 45.100 0.013 0.000 0.659 119 G HN 0.855 nan 8.290 nan 0.000 0.533 120 S N -0.969 114.741 115.700 0.016 0.000 2.681 120 S HA 0.757 5.227 4.470 0.000 0.000 0.270 120 S C -0.003 174.614 174.600 0.030 0.000 1.209 120 S CA 0.320 58.532 58.200 0.019 0.000 0.988 120 S CB 1.992 65.201 63.200 0.015 0.000 1.006 120 S HN 0.568 nan 8.310 nan 0.000 0.558 121 T N 1.739 116.314 114.554 0.035 0.000 2.812 121 T HA 0.397 4.747 4.350 0.000 0.000 0.282 121 T C -0.635 174.107 174.700 0.070 0.000 0.990 121 T CA -0.590 61.539 62.100 0.048 0.000 0.960 121 T CB 1.280 70.171 68.868 0.038 0.000 0.948 121 T HN 0.621 nan 8.240 nan 0.000 0.438 122 Q N 1.332 121.194 119.800 0.104 0.000 2.260 122 Q HA 0.670 5.010 4.340 0.000 0.000 0.242 122 Q C 0.105 176.224 176.000 0.198 0.000 0.932 122 Q CA -0.862 55.035 55.803 0.155 0.000 0.891 122 Q CB 1.183 30.054 28.738 0.222 0.000 1.222 122 Q HN 0.788 nan 8.270 nan 0.000 0.453 123 A N 2.620 125.598 122.820 0.262 0.000 2.366 123 A HA 0.365 4.685 4.320 0.000 0.000 0.249 123 A C -2.222 175.577 177.584 0.359 0.000 1.084 123 A CA -1.239 50.971 52.037 0.287 0.000 0.794 123 A CB -0.333 18.857 19.000 0.317 0.000 1.034 123 A HN 0.420 nan 8.150 nan 0.000 0.491 124 P HA 0.176 nan 4.420 nan 0.000 0.265 124 P C -0.638 176.757 177.300 0.157 0.000 1.193 124 P CA 0.913 64.109 63.100 0.161 0.000 0.765 124 P CB 0.292 32.108 31.700 0.193 0.000 0.823 125 H N 1.257 120.261 119.070 -0.110 0.000 3.014 125 H HA 0.529 5.085 4.556 0.000 0.000 0.337 125 H C -1.480 173.684 175.328 -0.272 0.000 1.320 125 H CA -0.960 54.797 56.048 -0.484 0.000 1.128 125 H CB 0.677 29.891 29.762 -0.913 0.000 1.862 125 H HN 0.168 nan 8.280 nan 0.000 0.536 126 I N 1.497 121.915 120.570 -0.253 0.000 2.433 126 I HA 0.206 4.376 4.170 0.000 0.000 0.292 126 I C 0.023 176.099 176.117 -0.068 0.000 1.001 126 I CA -0.595 60.612 61.300 -0.155 0.000 1.119 126 I CB 2.052 39.962 38.000 -0.149 0.000 1.289 126 I HN 0.452 nan 8.210 nan 0.000 0.438 127 S N 6.544 122.279 115.700 0.058 0.000 2.537 127 S HA 0.591 5.062 4.470 0.000 0.000 0.275 127 S C -0.534 174.124 174.600 0.097 0.000 1.272 127 S CA -0.407 57.876 58.200 0.138 0.000 1.050 127 S CB 0.961 64.321 63.200 0.267 0.000 0.961 127 S HN 0.406 nan 8.310 nan 0.000 0.496 128 L N 4.318 125.600 121.223 0.098 0.000 2.422 128 L HA 0.736 5.076 4.340 0.000 0.000 0.264 128 L C -1.351 175.549 176.870 0.050 0.000 0.984 128 L CA -0.641 54.215 54.840 0.028 0.000 0.819 128 L CB 1.432 43.484 42.059 -0.011 0.000 1.330 128 L HN 0.696 nan 8.230 nan 0.000 0.410 129 I N 4.398 124.925 120.570 -0.072 0.000 2.647 129 I HA 0.515 4.686 4.170 0.000 0.000 0.295 129 I C -1.317 174.556 176.117 -0.405 0.000 1.078 129 I CA -0.765 60.365 61.300 -0.284 0.000 1.048 129 I CB 1.939 39.689 38.000 -0.417 0.000 1.239 129 I HN 0.463 nan 8.210 nan 0.000 0.421 130 I N 6.915 127.171 120.570 -0.522 0.000 2.433 130 I HA 0.422 4.593 4.170 0.000 0.000 0.292 130 I C -1.133 174.661 176.117 -0.539 0.000 1.001 130 I CA -0.376 60.679 61.300 -0.408 0.000 1.119 130 I CB 1.381 39.227 38.000 -0.256 0.000 1.289 130 I HN 0.377 nan 8.210 nan 0.000 0.438 131 F N 3.825 123.707 119.950 -0.113 0.000 2.556 131 F HA 0.826 5.353 4.527 -0.000 0.000 0.314 131 F C 0.221 175.962 175.800 -0.098 0.000 1.106 131 F CA -0.558 57.378 58.000 -0.106 0.000 0.911 131 F CB 2.216 41.166 39.000 -0.085 0.000 1.190 131 F HN 0.585 nan 8.300 nan 0.000 0.448 132 A N 2.127 125.007 122.820 0.099 0.000 2.567 132 A HA 0.616 4.936 4.320 0.000 0.000 0.291 132 A C -1.060 176.518 177.584 -0.010 0.000 1.048 132 A CA -1.076 50.976 52.037 0.025 0.000 0.661 132 A CB 1.208 20.212 19.000 0.006 0.000 1.288 132 A HN 0.818 nan 8.150 nan 0.000 0.424 133 R N 0.105 120.582 120.500 -0.038 0.000 2.638 133 R HA 0.355 4.695 4.340 0.000 0.000 0.268 133 R C 1.250 177.524 176.300 -0.045 0.000 1.006 133 R CA 2.095 58.158 56.100 -0.061 0.000 1.088 133 R CB -0.005 30.240 30.300 -0.092 0.000 0.950 133 R HN 2.478 nan 8.270 nan 0.000 0.419 134 G N 3.574 112.347 108.800 -0.044 0.000 2.253 134 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 134 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 134 G C 0.196 175.069 174.900 -0.045 0.000 0.998 134 G CA 0.242 45.318 45.100 -0.040 0.000 0.621 134 G HN 0.567 nan 8.290 nan 0.000 0.524 135 I N 1.998 122.541 120.570 -0.044 0.000 2.306 135 I HA 0.265 4.435 4.170 0.000 0.000 0.288 135 I C 0.839 176.938 176.117 -0.030 0.000 1.036 135 I CA -0.864 60.400 61.300 -0.060 0.000 1.221 135 I CB 1.251 39.205 38.000 -0.077 0.000 1.385 135 I HN -0.036 nan 8.210 nan 0.000 0.472 136 N N 6.297 124.974 118.700 -0.037 0.000 2.331 136 N HA 0.131 4.871 4.740 0.000 0.000 0.180 136 N C 0.150 175.661 175.510 0.002 0.000 1.019 136 N CA 1.112 54.152 53.050 -0.017 0.000 0.881 136 N CB 0.385 38.860 38.487 -0.021 0.000 0.972 136 N HN 0.479 nan 8.380 nan 0.000 0.435 137 I N -0.383 120.178 120.570 -0.015 0.000 2.569 137 I HA 0.283 4.453 4.170 0.000 0.000 0.290 137 I C 0.397 176.475 176.117 -0.065 0.000 1.088 137 I CA -1.201 60.099 61.300 -0.000 0.000 1.047 137 I CB 2.165 40.157 38.000 -0.013 0.000 1.237 137 I HN -0.165 nan 8.210 nan 0.000 0.421 138 G N 6.137 114.919 108.800 -0.030 0.000 2.287 138 G HA2 0.237 4.197 3.960 0.000 0.000 0.235 138 G HA3 0.237 4.197 3.960 0.000 0.000 0.235 138 G C -0.355 174.237 174.900 -0.514 0.000 1.258 138 G CA -0.211 44.637 45.100 -0.420 0.000 0.884 138 G HN 0.497 nan 8.290 nan 0.000 0.518 139 L N 3.505 124.399 121.223 -0.549 0.000 2.264 139 L HA 0.261 4.601 4.340 0.000 0.000 0.289 139 L C 0.256 176.955 176.870 -0.285 0.000 1.044 139 L CA -0.768 53.791 54.840 -0.468 0.000 0.807 139 L CB 0.773 42.363 42.059 -0.783 0.000 1.192 139 L HN 0.514 nan 8.230 nan 0.000 0.425 140 H N 1.822 120.921 119.070 0.048 0.000 2.502 140 H HA 0.417 4.973 4.556 -0.000 0.000 0.327 140 H C -0.117 175.422 175.328 0.351 0.000 1.099 140 H CA -0.024 56.122 56.048 0.164 0.000 1.323 140 H CB 2.149 32.026 29.762 0.193 0.000 1.450 140 H HN 0.508 nan 8.280 nan 0.000 0.502 141 T N 2.062 116.881 114.554 0.443 0.000 2.681 141 T HA 0.519 4.869 4.350 0.000 0.000 0.296 141 T C -0.873 174.040 174.700 0.355 0.000 1.157 141 T CA -0.778 61.550 62.100 0.381 0.000 1.025 141 T CB 1.818 70.836 68.868 0.250 0.000 1.441 141 T HN 0.617 nan 8.240 nan 0.000 0.504 142 R N 0.408 121.091 120.500 0.305 0.000 2.795 142 R HA 0.734 5.074 4.340 0.000 0.000 0.275 142 R C -1.564 174.604 176.300 -0.219 0.000 0.981 142 R CA -0.836 55.300 56.100 0.060 0.000 0.917 142 R CB 2.394 32.729 30.300 0.060 0.000 1.202 142 R HN 0.389 nan 8.270 nan 0.000 0.469 143 V N 3.153 122.743 119.914 -0.539 0.000 2.357 143 V HA 0.399 4.519 4.120 0.000 0.000 0.284 143 V C -1.013 174.520 176.094 -0.936 0.000 1.018 143 V CA -0.671 61.093 62.300 -0.893 0.000 0.841 143 V CB 0.879 32.130 31.823 -0.954 0.000 0.991 143 V HN 0.590 nan 8.190 nan 0.000 0.437 144 Y N 3.573 123.461 120.300 -0.686 0.000 2.568 144 Y HA 0.721 5.271 4.550 0.000 0.000 0.327 144 Y C -0.275 175.064 175.900 -0.936 0.000 1.163 144 Y CA -0.931 56.753 58.100 -0.694 0.000 1.219 144 Y CB 1.538 39.852 38.460 -0.243 0.000 1.308 144 Y HN 0.484 nan 8.280 nan 0.000 0.503 145 F N 0.719 120.682 119.950 0.021 0.000 2.458 145 F HA 0.220 4.747 4.527 0.000 0.000 0.336 145 F C 0.913 176.764 175.800 0.085 0.000 1.114 145 F CA -1.339 56.599 58.000 -0.104 0.000 0.987 145 F CB 1.072 39.884 39.000 -0.313 0.000 1.130 145 F HN 0.543 nan 8.300 nan 0.000 0.458 146 D N 0.234 120.821 120.400 0.312 0.000 2.264 146 D HA -0.192 4.448 4.640 0.000 0.000 0.208 146 D C 0.927 177.361 176.300 0.223 0.000 0.966 146 D CA 1.098 55.241 54.000 0.237 0.000 0.864 146 D CB -0.487 40.442 40.800 0.216 0.000 0.933 146 D HN 0.574 nan 8.370 nan 0.000 0.499 147 D N 0.164 120.736 120.400 0.287 0.000 2.324 147 D HA -0.082 4.558 4.640 0.000 0.000 0.235 147 D C 0.232 176.632 176.300 0.166 0.000 1.095 147 D CA 0.103 54.225 54.000 0.204 0.000 0.871 147 D CB -0.236 40.688 40.800 0.207 0.000 0.906 147 D HN 0.158 nan 8.370 nan 0.000 0.522 148 E N 0.249 120.560 120.200 0.185 0.000 3.105 148 E HA 0.322 4.672 4.350 0.000 0.000 0.219 148 E C 1.031 177.700 176.600 0.115 0.000 1.064 148 E CA -0.351 56.140 56.400 0.151 0.000 1.342 148 E CB 0.988 30.812 29.700 0.206 0.000 1.295 148 E HN 0.254 nan 8.360 nan 0.000 0.438 149 A N 0.850 123.726 122.820 0.092 0.000 1.892 149 A HA -0.286 4.035 4.320 0.000 0.000 0.218 149 A C 2.146 179.756 177.584 0.043 0.000 1.188 149 A CA 2.039 54.113 52.037 0.061 0.000 0.631 149 A CB -0.168 18.864 19.000 0.054 0.000 0.822 149 A HN 0.262 nan 8.150 nan 0.000 0.447 150 E N -0.089 120.138 120.200 0.045 0.000 2.023 150 E HA -0.105 4.245 4.350 0.000 0.000 0.196 150 E C 2.107 178.728 176.600 0.036 0.000 1.003 150 E CA 1.888 58.308 56.400 0.034 0.000 0.809 150 E CB -0.517 29.203 29.700 0.034 0.000 0.755 150 E HN 0.490 nan 8.360 nan 0.000 0.449 151 A N 0.464 123.316 122.820 0.054 0.000 1.930 151 A HA -0.182 4.138 4.320 0.000 0.000 0.217 151 A C 1.953 179.569 177.584 0.054 0.000 1.175 151 A CA 1.642 53.717 52.037 0.063 0.000 0.627 151 A CB -0.722 18.334 19.000 0.093 0.000 0.815 151 A HN 0.273 nan 8.150 nan 0.000 0.443 152 N N 0.859 119.585 118.700 0.045 0.000 2.104 152 N HA -0.136 4.604 4.740 0.000 0.000 0.190 152 N C 1.806 177.274 175.510 -0.070 0.000 1.024 152 N CA 1.671 54.697 53.050 -0.039 0.000 0.853 152 N CB -0.673 37.782 38.487 -0.052 0.000 1.008 152 N HN 0.462 nan 8.380 nan 0.000 0.424 153 A N 0.689 123.491 122.820 -0.030 0.000 2.024 153 A HA -0.120 4.200 4.320 0.000 0.000 0.220 153 A C 1.853 179.420 177.584 -0.028 0.000 1.164 153 A CA 1.444 53.464 52.037 -0.030 0.000 0.643 153 A CB -0.215 18.779 19.000 -0.010 0.000 0.806 153 A HN 0.307 nan 8.150 nan 0.000 0.451 154 K N -0.535 119.856 120.400 -0.015 0.000 2.358 154 K HA 0.080 4.400 4.320 0.000 0.000 0.200 154 K C -0.283 176.313 176.600 -0.007 0.000 1.030 154 K CA 0.049 56.331 56.287 -0.007 0.000 1.097 154 K CB 0.218 32.723 32.500 0.007 0.000 0.862 154 K HN 0.487 nan 8.250 nan 0.000 0.534 155 D N 1.684 122.073 120.400 -0.019 0.000 2.450 155 D HA -0.004 4.636 4.640 0.000 0.000 0.247 155 D C -1.756 174.526 176.300 -0.030 0.000 1.162 155 D CA -1.606 52.390 54.000 -0.008 0.000 0.879 155 D CB 1.242 42.022 40.800 -0.033 0.000 1.163 155 D HN -0.159 nan 8.370 nan 0.000 0.472 156 P HA -0.168 nan 4.420 nan 0.000 0.215 156 P C 1.367 178.642 177.300 -0.040 0.000 1.157 156 P CA 0.474 63.559 63.100 -0.024 0.000 0.868 156 P CB 0.204 31.894 31.700 -0.016 0.000 0.788 157 V N -0.504 119.378 119.914 -0.054 0.000 2.307 157 V HA -0.207 3.913 4.120 0.000 0.000 0.245 157 V C 2.482 178.565 176.094 -0.018 0.000 1.045 157 V CA 1.583 63.837 62.300 -0.077 0.000 1.024 157 V CB -1.239 30.483 31.823 -0.169 0.000 0.651 157 V HN 0.048 nan 8.190 nan 0.000 0.449 158 L N 0.212 121.391 121.223 -0.074 0.000 2.079 158 L HA -0.188 4.152 4.340 0.000 0.000 0.210 158 L C 2.281 179.124 176.870 -0.045 0.000 1.081 158 L CA 1.453 56.232 54.840 -0.102 0.000 0.752 158 L CB -0.650 41.218 42.059 -0.317 0.000 0.896 158 L HN 0.403 nan 8.230 nan 0.000 0.433 159 N N -0.458 118.212 118.700 -0.051 0.000 2.512 159 N HA -0.097 4.644 4.740 0.000 0.000 0.183 159 N C 1.810 177.304 175.510 -0.027 0.000 1.073 159 N CA 1.258 54.285 53.050 -0.039 0.000 0.911 159 N CB 0.113 38.576 38.487 -0.040 0.000 0.964 159 N HN 0.338 nan 8.380 nan 0.000 0.447 160 S N -0.397 115.299 115.700 -0.007 0.000 2.575 160 S HA 0.192 4.662 4.470 0.000 0.000 0.215 160 S C 0.644 175.264 174.600 0.034 0.000 0.966 160 S CA -0.363 57.838 58.200 0.000 0.000 0.911 160 S CB -0.154 63.049 63.200 0.005 0.000 0.780 160 S HN 0.082 nan 8.310 nan 0.000 0.514 161 I N 3.255 123.864 120.570 0.065 0.000 2.291 161 I HA 0.156 4.327 4.170 0.000 0.000 0.292 161 I C 1.508 177.621 176.117 -0.007 0.000 1.064 161 I CA -0.350 61.023 61.300 0.122 0.000 1.269 161 I CB 1.156 39.263 38.000 0.178 0.000 1.418 161 I HN 0.434 nan 8.210 nan 0.000 0.485 162 E N 6.103 126.170 120.200 -0.222 0.000 2.274 162 E HA -0.111 4.239 4.350 0.000 0.000 0.194 162 E C -0.219 176.140 176.600 -0.403 0.000 0.996 162 E CA 0.515 56.653 56.400 -0.437 0.000 0.840 162 E CB 0.238 29.488 29.700 -0.749 0.000 0.772 162 E HN 0.476 nan 8.360 nan 0.000 0.491 163 W N 1.070 122.369 121.300 -0.001 0.000 2.360 163 W HA 0.506 5.166 4.660 -0.000 0.000 0.344 163 W C 0.695 177.206 176.519 -0.013 0.000 1.025 163 W CA -0.501 56.840 57.345 -0.008 0.000 1.480 163 W CB 0.782 30.236 29.460 -0.010 0.000 1.350 163 W HN 0.136 nan 8.180 nan 0.000 0.382 164 A N 2.209 125.099 122.820 0.118 0.000 2.015 164 A HA -0.183 4.137 4.320 0.000 0.000 0.219 164 A C 2.074 179.696 177.584 0.065 0.000 1.163 164 A CA 2.129 54.205 52.037 0.065 0.000 0.646 164 A CB -0.628 18.385 19.000 0.021 0.000 0.806 164 A HN 0.556 nan 8.150 nan 0.000 0.448 165 T N -2.243 112.360 114.554 0.082 0.000 3.007 165 T HA -0.088 4.262 4.350 0.000 0.000 0.270 165 T C 1.704 176.429 174.700 0.042 0.000 1.107 165 T CA 1.133 63.265 62.100 0.053 0.000 1.118 165 T CB -0.319 68.580 68.868 0.051 0.000 0.889 165 T HN 0.570 nan 8.240 nan 0.000 0.506 166 R N 0.598 121.138 120.500 0.067 0.000 2.240 166 R HA 0.235 4.576 4.340 0.000 0.000 0.203 166 R C 2.689 178.999 176.300 0.016 0.000 1.011 166 R CA 0.190 56.307 56.100 0.028 0.000 1.007 166 R CB -0.103 30.222 30.300 0.041 0.000 0.911 166 R HN 0.406 nan 8.270 nan 0.000 0.468 167 R N 1.517 122.035 120.500 0.030 0.000 2.105 167 R HA -0.194 4.146 4.340 0.000 0.000 0.239 167 R C 2.370 178.670 176.300 0.000 0.000 1.135 167 R CA 1.836 57.938 56.100 0.004 0.000 0.967 167 R CB -0.286 30.002 30.300 -0.019 0.000 0.861 167 R HN 0.420 nan 8.270 nan 0.000 0.442 168 Q N 0.498 120.305 119.800 0.011 0.000 2.291 168 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 168 Q C 1.524 177.556 176.000 0.054 0.000 0.976 168 Q CA 1.806 57.626 55.803 0.029 0.000 0.875 168 Q CB -0.516 28.238 28.738 0.026 0.000 0.927 168 Q HN 0.351 nan 8.270 nan 0.000 0.450 169 T N -1.052 113.520 114.554 0.029 0.000 3.051 169 T HA 0.004 4.354 4.350 0.000 0.000 0.269 169 T C 1.521 176.321 174.700 0.167 0.000 1.127 169 T CA 0.562 62.680 62.100 0.030 0.000 1.107 169 T CB -0.173 68.655 68.868 -0.067 0.000 0.898 169 T HN 0.324 nan 8.240 nan 0.000 0.517 170 L N 1.039 122.380 121.223 0.196 0.000 2.628 170 L HA 0.351 4.692 4.340 0.000 0.000 0.229 170 L C -0.185 176.863 176.870 0.298 0.000 1.137 170 L CA -0.349 54.697 54.840 0.343 0.000 0.909 170 L CB 0.405 42.635 42.059 0.284 0.000 1.137 170 L HN 0.137 nan 8.230 nan 0.000 0.470 171 V N 0.849 120.913 119.914 0.250 0.000 2.347 171 V HA 0.508 4.629 4.120 0.000 0.000 0.280 171 V C 0.602 176.845 176.094 0.249 0.000 1.021 171 V CA -0.685 61.716 62.300 0.168 0.000 0.847 171 V CB 1.223 33.114 31.823 0.114 0.000 0.990 171 V HN 0.211 nan 8.190 nan 0.000 0.444 172 A N 5.559 128.486 122.820 0.178 0.000 2.322 172 A HA 0.593 4.913 4.320 0.000 0.000 0.269 172 A C 0.155 177.963 177.584 0.374 0.000 1.094 172 A CA -0.528 51.708 52.037 0.330 0.000 0.807 172 A CB 0.424 19.550 19.000 0.211 0.000 1.047 172 A HN 0.808 nan 8.150 nan 0.000 0.487 173 K N 1.436 122.060 120.400 0.372 0.000 2.211 173 K HA 0.295 4.616 4.320 0.000 0.000 0.275 173 K C -0.043 176.735 176.600 0.297 0.000 1.024 173 K CA -0.423 56.048 56.287 0.308 0.000 0.887 173 K CB 1.622 34.236 32.500 0.190 0.000 1.084 173 K HN 0.706 nan 8.250 nan 0.000 0.463 174 R N 2.607 123.239 120.500 0.220 0.000 2.438 174 R HA 0.083 4.423 4.340 0.000 0.000 0.287 174 R C -0.655 175.583 176.300 -0.104 0.000 1.077 174 R CA 0.317 56.326 56.100 -0.152 0.000 1.034 174 R CB 0.616 30.848 30.300 -0.114 0.000 0.993 174 R HN 0.668 nan 8.270 nan 0.000 0.459 175 E N 1.960 122.054 120.200 -0.177 0.000 2.429 175 E HA 0.209 4.560 4.350 0.000 0.000 0.276 175 E C -1.422 175.106 176.600 -0.121 0.000 0.953 175 E CA -0.777 55.568 56.400 -0.092 0.000 0.787 175 E CB 2.334 32.009 29.700 -0.042 0.000 1.307 175 E HN 0.504 nan 8.360 nan 0.000 0.458 176 E N 1.436 121.591 120.200 -0.076 0.000 2.675 176 E HA 0.257 4.607 4.350 0.000 0.000 0.236 176 E C -1.159 175.412 176.600 -0.049 0.000 1.059 176 E CA -0.466 55.892 56.400 -0.070 0.000 0.775 176 E CB 1.063 30.726 29.700 -0.061 0.000 1.356 176 E HN 0.036 nan 8.360 nan 0.000 0.403 177 R N 2.515 122.986 120.500 -0.047 0.000 2.309 177 R HA 0.055 4.395 4.340 0.000 0.000 0.331 177 R C -0.627 175.653 176.300 -0.033 0.000 1.116 177 R CA -0.104 55.973 56.100 -0.038 0.000 0.970 177 R CB -0.190 30.087 30.300 -0.039 0.000 1.024 177 R HN 0.354 nan 8.270 nan 0.000 0.472 178 D N 3.023 123.406 120.400 -0.029 0.000 2.697 178 D HA -0.206 4.434 4.640 0.000 0.000 0.235 178 D C 0.970 177.256 176.300 -0.024 0.000 1.167 178 D CA 1.723 55.709 54.000 -0.025 0.000 0.656 178 D CB -1.183 39.603 40.800 -0.024 0.000 1.025 178 D HN 0.919 nan 8.370 nan 0.000 0.419 179 G N -0.575 108.209 108.800 -0.026 0.000 2.253 179 G HA2 -0.346 3.614 3.960 0.000 0.000 0.251 179 G HA3 -0.346 3.614 3.960 0.000 0.000 0.251 179 G C 0.164 175.046 174.900 -0.029 0.000 0.998 179 G CA 0.467 45.552 45.100 -0.026 0.000 0.621 179 G HN 0.515 nan 8.290 nan 0.000 0.524 180 E N 0.018 120.199 120.200 -0.031 0.000 2.277 180 E HA 0.510 4.860 4.350 0.000 0.000 0.274 180 E C -0.147 176.420 176.600 -0.055 0.000 1.022 180 E CA -0.650 55.731 56.400 -0.032 0.000 0.853 180 E CB 2.187 31.875 29.700 -0.020 0.000 1.086 180 E HN 0.095 nan 8.360 nan 0.000 0.397 181 V N 3.473 123.347 119.914 -0.066 0.000 2.432 181 V HA 0.199 4.319 4.120 0.000 0.000 0.275 181 V C -0.132 175.881 176.094 -0.135 0.000 1.043 181 V CA -0.470 61.748 62.300 -0.138 0.000 0.925 181 V CB 1.267 33.001 31.823 -0.148 0.000 0.985 181 V HN 0.358 nan 8.190 nan 0.000 0.466 182 V N 5.504 125.302 119.914 -0.193 0.000 2.540 182 V HA 0.486 4.607 4.120 0.000 0.000 0.302 182 V C -1.148 174.852 176.094 -0.157 0.000 1.035 182 V CA -0.846 61.403 62.300 -0.085 0.000 0.873 182 V CB 1.871 33.676 31.823 -0.030 0.000 0.992 182 V HN 0.713 nan 8.190 nan 0.000 0.428 183 Y N 3.175 123.566 120.300 0.152 0.000 2.335 183 Y HA 0.685 5.235 4.550 0.000 0.000 0.338 183 Y C 0.274 176.291 175.900 0.195 0.000 0.977 183 Y CA -0.653 57.570 58.100 0.205 0.000 1.114 183 Y CB 1.623 40.270 38.460 0.311 0.000 1.182 183 Y HN 0.564 nan 8.280 nan 0.000 0.463 184 R N 3.642 124.340 120.500 0.330 0.000 2.265 184 R HA 0.446 4.786 4.340 0.000 0.000 0.319 184 R C -2.162 174.346 176.300 0.346 0.000 1.006 184 R CA -0.756 55.490 56.100 0.244 0.000 0.880 184 R CB 0.026 30.427 30.300 0.169 0.000 1.077 184 R HN 0.511 nan 8.270 nan 0.000 0.454 185 F N 4.497 124.524 119.950 0.129 0.000 2.577 185 F HA 0.425 4.952 4.527 -0.000 0.000 0.344 185 F C -1.238 174.695 175.800 0.222 0.000 1.145 185 F CA -1.028 57.091 58.000 0.199 0.000 0.996 185 F CB 1.279 40.455 39.000 0.294 0.000 1.248 185 F HN 0.535 nan 8.300 nan 0.000 0.447 186 D N 6.518 126.804 120.400 -0.190 0.000 2.175 186 D HA 0.471 5.112 4.640 0.000 0.000 0.248 186 D C -0.219 175.874 176.300 -0.344 0.000 1.047 186 D CA 0.046 53.981 54.000 -0.108 0.000 0.883 186 D CB 2.504 43.371 40.800 0.111 0.000 1.180 186 D HN 0.425 nan 8.370 nan 0.000 0.438 187 I N 1.680 122.177 120.570 -0.122 0.000 2.433 187 I HA 0.337 4.507 4.170 0.000 0.000 0.292 187 I C 0.215 176.391 176.117 0.098 0.000 1.001 187 I CA -0.707 60.520 61.300 -0.120 0.000 1.119 187 I CB 1.512 39.514 38.000 0.004 0.000 1.289 187 I HN -0.041 nan 8.210 nan 0.000 0.438 188 R N 6.177 126.717 120.500 0.067 0.000 2.371 188 R HA 0.459 4.800 4.340 0.000 0.000 0.312 188 R C 0.501 176.897 176.300 0.159 0.000 0.980 188 R CA -0.528 55.654 56.100 0.138 0.000 0.867 188 R CB 1.807 32.135 30.300 0.047 0.000 1.163 188 R HN 0.683 nan 8.270 nan 0.000 0.492 189 I N 0.758 121.455 120.570 0.213 0.000 2.439 189 I HA -0.169 4.001 4.170 0.000 0.000 0.251 189 I C 0.982 177.213 176.117 0.191 0.000 1.139 189 I CA 1.383 62.841 61.300 0.264 0.000 1.438 189 I CB 0.173 38.240 38.000 0.113 0.000 1.085 189 I HN 0.499 nan 8.210 nan 0.000 0.427 190 Q N -0.654 119.210 119.800 0.108 0.000 2.462 190 Q HA 0.496 4.836 4.340 0.000 0.000 0.285 190 Q C -0.430 175.584 176.000 0.023 0.000 1.035 190 Q CA 0.005 55.843 55.803 0.058 0.000 0.799 190 Q CB 2.416 31.177 28.738 0.038 0.000 1.452 190 Q HN 0.251 nan 8.270 nan 0.000 0.404 191 G N 1.542 110.340 108.800 -0.002 0.000 2.512 191 G HA2 -0.195 3.765 3.960 0.000 0.000 0.210 191 G HA3 -0.195 3.765 3.960 0.000 0.000 0.210 191 G C -1.160 173.717 174.900 -0.037 0.000 1.295 191 G CA -0.397 44.691 45.100 -0.020 0.000 0.934 191 G HN 0.618 nan 8.290 nan 0.000 0.554 192 E N 1.326 121.500 120.200 -0.044 0.000 2.373 192 E HA 0.392 4.742 4.350 0.000 0.000 0.267 192 E C 0.593 177.157 176.600 -0.059 0.000 1.032 192 E CA 0.257 56.626 56.400 -0.052 0.000 0.889 192 E CB 0.206 29.876 29.700 -0.051 0.000 0.984 192 E HN 0.552 nan 8.360 nan 0.000 0.425 193 N N 1.990 120.652 118.700 -0.062 0.000 2.747 193 N HA -0.216 4.524 4.740 0.000 0.000 0.249 193 N C -0.655 174.806 175.510 -0.082 0.000 1.107 193 N CA 0.847 53.856 53.050 -0.069 0.000 0.707 193 N CB -1.106 37.340 38.487 -0.068 0.000 1.054 193 N HN 0.645 nan 8.380 nan 0.000 0.555 194 E N 0.719 120.871 120.200 -0.081 0.000 2.415 194 E HA 0.056 4.406 4.350 0.000 0.000 0.263 194 E C -0.299 176.190 176.600 -0.185 0.000 0.995 194 E CA 0.234 56.583 56.400 -0.085 0.000 0.915 194 E CB 0.586 30.255 29.700 -0.051 0.000 0.951 194 E HN 0.086 nan 8.360 nan 0.000 0.449 195 T N 3.259 117.643 114.554 -0.284 0.000 2.916 195 T HA 0.058 4.408 4.350 0.000 0.000 0.303 195 T C -0.027 174.184 174.700 -0.815 0.000 1.025 195 T CA -0.616 61.180 62.100 -0.506 0.000 1.142 195 T CB 0.868 69.371 68.868 -0.608 0.000 0.947 195 T HN 0.276 nan 8.240 nan 0.000 0.544 196 V N 4.280 123.831 119.914 -0.605 0.000 2.585 196 V HA 0.181 4.301 4.120 0.000 0.000 0.296 196 V C -0.235 175.288 176.094 -0.951 0.000 1.035 196 V CA 0.361 62.284 62.300 -0.628 0.000 1.084 196 V CB -0.441 31.086 31.823 -0.493 0.000 0.953 196 V HN 0.623 nan 8.190 nan 0.000 0.483 197 F N 4.468 124.199 119.950 -0.365 0.000 2.532 197 F HA 0.696 5.223 4.527 0.000 0.000 0.321 197 F C -0.208 175.413 175.800 -0.298 0.000 1.089 197 F CA -0.869 56.958 58.000 -0.287 0.000 0.926 197 F CB 1.509 40.445 39.000 -0.106 0.000 1.168 197 F HN 0.246 nan 8.300 nan 0.000 0.459 198 F N 0.613 120.738 119.950 0.291 0.000 2.483 198 F HA 0.373 4.900 4.527 -0.000 0.000 0.329 198 F C 0.042 175.947 175.800 0.174 0.000 1.064 198 F CA -1.069 57.042 58.000 0.185 0.000 0.986 198 F CB 0.997 40.071 39.000 0.124 0.000 1.218 198 F HN 0.265 nan 8.300 nan 0.000 0.484 199 D N 2.879 123.480 120.400 0.335 0.000 2.441 199 D HA 0.328 4.968 4.640 0.000 0.000 0.231 199 D C -0.450 175.912 176.300 0.103 0.000 1.073 199 D CA -0.215 53.905 54.000 0.199 0.000 0.850 199 D CB 0.554 41.444 40.800 0.151 0.000 1.062 199 D HN 0.515 nan 8.370 nan 0.000 0.524 200 I N 0.000 120.562 120.570 -0.014 0.000 2.984 200 I HA 0.000 4.170 4.170 0.000 0.000 0.288 200 I CA 0.000 61.225 61.300 -0.125 0.000 1.566 200 I CB 0.000 37.821 38.000 -0.298 0.000 1.214 200 I HN 0.000 nan 8.210 nan 0.000 0.494