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 2a40_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKIAAFNIRT FGETKMSNAT LASYIVRIVR RYDIVLIQEV RDSHLVAVGK DATA SEQUENCE LLDYLNQDDP NTYHYVVSEP LGRNSYKERY LFLFRPNKVS VLDTYQYDDG DATA SEQUENCE CESCGNDSFS REPAVVKFSS HSTKVKEFAI VALHSAPSDA VAEINSLYDV DATA SEQUENCE YLDVQQKWHL NDVMLMGDFN ADcSYVTSSQ WSSIRLRTSS TFQWLIPDSA DATA SEQUENCE DTTATSTNcA YDRIVVAGSL LQSSVVPGSA APFDFQAAYG LSNEMALAIS DATA SEQUENCE DHYPVEVTLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.863 176.870 -0.012 0.000 1.165 1 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 1 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 2 K N 5.492 125.916 120.400 0.039 0.000 2.265 2 K HA 0.682 5.001 4.320 -0.002 0.000 0.267 2 K C -1.189 175.509 176.600 0.163 0.000 0.994 2 K CA -0.432 55.921 56.287 0.110 0.000 0.860 2 K CB 1.492 34.085 32.500 0.154 0.000 1.099 2 K HN 0.578 nan 8.250 nan 0.000 0.448 3 I N 1.880 122.487 120.570 0.063 0.000 2.569 3 I HA 0.547 4.716 4.170 -0.002 0.000 0.296 3 I C -0.415 175.564 176.117 -0.229 0.000 1.028 3 I CA -0.880 60.399 61.300 -0.034 0.000 1.082 3 I CB 2.142 40.116 38.000 -0.044 0.000 1.264 3 I HN 0.557 nan 8.210 nan 0.000 0.429 4 A N 3.891 126.468 122.820 -0.405 0.000 2.587 4 A HA 0.956 5.275 4.320 -0.002 0.000 0.293 4 A C -1.494 175.922 177.584 -0.281 0.000 1.087 4 A CA -0.650 51.059 52.037 -0.546 0.000 0.692 4 A CB 1.912 20.097 19.000 -1.357 0.000 1.291 4 A HN 0.804 nan 8.150 nan 0.000 0.407 5 A N 0.595 123.310 122.820 -0.176 0.000 2.356 5 A HA 0.763 5.082 4.320 -0.002 0.000 0.310 5 A C -1.600 176.019 177.584 0.058 0.000 1.075 5 A CA -0.346 51.647 52.037 -0.073 0.000 0.746 5 A CB 0.865 19.818 19.000 -0.080 0.000 1.221 5 A HN 1.586 nan 8.150 nan 0.000 0.443 6 F N 3.720 123.607 119.950 -0.106 0.000 2.612 6 F HA 0.385 4.910 4.527 -0.002 0.000 0.332 6 F C -0.685 175.061 175.800 -0.089 0.000 1.167 6 F CA -1.712 56.267 58.000 -0.036 0.000 0.970 6 F CB 1.617 40.617 39.000 -0.001 0.000 1.234 6 F HN 0.587 nan 8.300 nan 0.000 0.453 7 N N 7.231 125.981 118.700 0.084 0.000 2.415 7 N HA 0.225 4.964 4.740 -0.002 0.000 0.246 7 N C -0.841 174.471 175.510 -0.330 0.000 1.078 7 N CA 0.012 52.896 53.050 -0.277 0.000 0.942 7 N CB 0.268 38.393 38.487 -0.603 0.000 1.140 7 N HN 0.614 nan 8.380 nan 0.000 0.501 8 I N 3.255 123.522 120.570 -0.505 0.000 2.306 8 I HA 0.212 4.381 4.170 -0.002 0.000 0.288 8 I C 1.053 177.104 176.117 -0.110 0.000 1.036 8 I CA -0.837 60.188 61.300 -0.458 0.000 1.221 8 I CB 0.726 38.389 38.000 -0.561 0.000 1.385 8 I HN 0.311 nan 8.210 nan 0.000 0.472 9 R N 5.614 126.117 120.500 0.005 0.000 2.537 9 R HA -0.037 4.301 4.340 -0.002 0.000 0.281 9 R C 0.733 177.081 176.300 0.080 0.000 0.988 9 R CA 0.898 57.041 56.100 0.071 0.000 1.077 9 R CB 0.307 30.682 30.300 0.126 0.000 0.932 9 R HN 0.888 nan 8.270 nan 0.000 0.409 10 T N 1.474 116.085 114.554 0.095 0.000 3.558 10 T HA -0.300 4.049 4.350 -0.002 0.000 0.391 10 T C -0.017 174.726 174.700 0.073 0.000 0.766 10 T CA 0.882 63.037 62.100 0.091 0.000 1.951 10 T CB -1.879 67.037 68.868 0.080 0.000 1.743 10 T HN 0.506 nan 8.240 nan 0.000 0.688 11 F N 1.731 121.646 119.950 -0.058 0.000 2.578 11 F HA 0.495 5.021 4.527 -0.002 0.000 0.381 11 F C 0.975 176.744 175.800 -0.053 0.000 1.069 11 F CA 1.324 59.280 58.000 -0.074 0.000 1.231 11 F CB -0.085 38.844 39.000 -0.118 0.000 1.086 11 F HN 0.768 nan 8.300 nan 0.000 0.564 12 G N 4.614 112.998 108.800 -0.693 0.000 2.341 12 G HA2 0.078 4.037 3.960 -0.002 0.000 0.299 12 G HA3 0.078 4.037 3.960 -0.002 0.000 0.299 12 G C -0.184 174.461 174.900 -0.425 0.000 1.274 12 G CA -0.390 44.439 45.100 -0.451 0.000 0.853 12 G HN 0.486 nan 8.290 nan 0.000 0.493 13 E N -0.615 119.441 120.200 -0.239 0.000 2.058 13 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 13 E C 2.554 179.061 176.600 -0.156 0.000 0.997 13 E CA 1.927 58.216 56.400 -0.186 0.000 0.801 13 E CB -0.140 29.492 29.700 -0.113 0.000 0.746 13 E HN 0.424 nan 8.360 nan 0.000 0.450 14 T N 1.173 115.655 114.554 -0.121 0.000 2.746 14 T HA -0.192 4.157 4.350 -0.002 0.000 0.267 14 T C 1.851 176.502 174.700 -0.083 0.000 1.039 14 T CA 1.521 63.573 62.100 -0.079 0.000 1.142 14 T CB -0.128 68.710 68.868 -0.049 0.000 0.866 14 T HN 0.117 nan 8.240 nan 0.000 0.444 15 K N 0.419 120.744 120.400 -0.125 0.000 2.057 15 K HA -0.016 4.303 4.320 -0.002 0.000 0.206 15 K C 2.197 178.735 176.600 -0.103 0.000 1.050 15 K CA 1.081 57.307 56.287 -0.102 0.000 0.935 15 K CB -0.105 32.323 32.500 -0.121 0.000 0.715 15 K HN 0.112 nan 8.250 nan 0.000 0.439 16 M N 1.122 120.599 119.600 -0.206 0.000 2.476 16 M HA -0.066 4.412 4.480 -0.002 0.000 0.262 16 M C 2.051 178.336 176.300 -0.026 0.000 1.079 16 M CA 1.285 56.508 55.300 -0.129 0.000 1.104 16 M CB -0.506 31.944 32.600 -0.251 0.000 1.409 16 M HN 0.253 nan 8.290 nan 0.000 0.467 17 S N -0.629 115.044 115.700 -0.045 0.000 2.496 17 S HA 0.001 4.470 4.470 -0.002 0.000 0.224 17 S C 0.928 175.539 174.600 0.019 0.000 0.996 17 S CA -0.125 58.071 58.200 -0.007 0.000 0.927 17 S CB -0.386 62.797 63.200 -0.029 0.000 0.774 17 S HN 0.425 nan 8.310 nan 0.000 0.524 18 N N 1.796 120.507 118.700 0.017 0.000 2.402 18 N HA 0.340 5.079 4.740 -0.002 0.000 0.252 18 N C 1.087 176.619 175.510 0.037 0.000 1.118 18 N CA 0.516 53.582 53.050 0.027 0.000 0.945 18 N CB 1.240 39.746 38.487 0.032 0.000 1.147 18 N HN 0.295 nan 8.380 nan 0.000 0.495 19 A N 3.499 126.330 122.820 0.019 0.000 1.978 19 A HA -0.157 4.162 4.320 -0.002 0.000 0.220 19 A C 1.975 179.526 177.584 -0.054 0.000 1.170 19 A CA 1.887 53.915 52.037 -0.015 0.000 0.636 19 A CB -0.509 18.468 19.000 -0.039 0.000 0.810 19 A HN 0.702 nan 8.150 nan 0.000 0.448 20 T N 0.332 114.871 114.554 -0.025 0.000 2.737 20 T HA -0.030 4.319 4.350 -0.002 0.000 0.265 20 T C 1.812 176.533 174.700 0.035 0.000 1.038 20 T CA 1.428 63.506 62.100 -0.036 0.000 1.144 20 T CB -0.338 68.560 68.868 0.050 0.000 0.866 20 T HN 0.394 nan 8.240 nan 0.000 0.434 21 L N 0.832 122.123 121.223 0.114 0.000 2.093 21 L HA 0.011 4.350 4.340 -0.002 0.000 0.208 21 L C 3.099 180.058 176.870 0.148 0.000 1.085 21 L CA 1.016 55.966 54.840 0.184 0.000 0.755 21 L CB -0.771 41.368 42.059 0.135 0.000 0.904 21 L HN 0.227 nan 8.230 nan 0.000 0.435 22 A N 0.703 123.581 122.820 0.097 0.000 1.908 22 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 22 A C 2.574 180.186 177.584 0.047 0.000 1.181 22 A CA 2.226 54.341 52.037 0.130 0.000 0.627 22 A CB -0.791 18.338 19.000 0.215 0.000 0.818 22 A HN 0.529 nan 8.150 nan 0.000 0.445 23 S N -1.418 114.222 115.700 -0.099 0.000 2.382 23 S HA -0.208 4.261 4.470 -0.002 0.000 0.228 23 S C 1.882 176.364 174.600 -0.198 0.000 1.027 23 S CA 1.580 59.645 58.200 -0.226 0.000 0.991 23 S CB -0.791 62.195 63.200 -0.356 0.000 0.823 23 S HN 0.530 nan 8.310 nan 0.000 0.469 24 Y N 1.610 121.891 120.300 -0.032 0.000 2.263 24 Y HA 0.227 4.776 4.550 -0.002 0.000 0.292 24 Y C 2.281 178.216 175.900 0.057 0.000 1.130 24 Y CA 0.217 58.298 58.100 -0.032 0.000 1.179 24 Y CB -0.545 37.923 38.460 0.014 0.000 0.998 24 Y HN 0.249 nan 8.280 nan 0.000 0.532 25 I N -1.387 119.332 120.570 0.248 0.000 2.252 25 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 25 I C 2.161 178.397 176.117 0.198 0.000 1.102 25 I CA 0.820 62.272 61.300 0.252 0.000 1.385 25 I CB -0.506 37.643 38.000 0.248 0.000 1.064 25 I HN -0.007 nan 8.210 nan 0.000 0.414 26 V N 0.882 120.876 119.914 0.133 0.000 2.295 26 V HA -0.314 3.805 4.120 -0.002 0.000 0.246 26 V C 2.657 178.785 176.094 0.057 0.000 1.049 26 V CA 2.125 64.473 62.300 0.080 0.000 1.024 26 V CB -0.724 31.130 31.823 0.051 0.000 0.648 26 V HN 0.420 nan 8.190 nan 0.000 0.447 27 R N -0.136 120.387 120.500 0.038 0.000 2.091 27 R HA -0.156 4.183 4.340 -0.002 0.000 0.238 27 R C 2.221 178.589 176.300 0.114 0.000 1.136 27 R CA 1.883 57.998 56.100 0.026 0.000 0.959 27 R CB -0.342 29.907 30.300 -0.085 0.000 0.856 27 R HN 0.496 nan 8.270 nan 0.000 0.437 28 I N -0.026 120.680 120.570 0.227 0.000 2.179 28 I HA -0.262 3.906 4.170 -0.002 0.000 0.242 28 I C 2.231 178.442 176.117 0.156 0.000 1.088 28 I CA 1.080 62.534 61.300 0.256 0.000 1.357 28 I CB -0.239 37.979 38.000 0.364 0.000 1.051 28 I HN 0.052 nan 8.210 nan 0.000 0.409 29 V N 0.868 120.895 119.914 0.187 0.000 2.407 29 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 29 V C 2.460 178.607 176.094 0.087 0.000 1.055 29 V CA 1.686 64.088 62.300 0.170 0.000 1.049 29 V CB -0.756 31.070 31.823 0.004 0.000 0.662 29 V HN 0.368 nan 8.190 nan 0.000 0.455 30 R N -0.185 120.331 120.500 0.026 0.000 2.293 30 R HA -0.092 4.247 4.340 -0.002 0.000 0.219 30 R C 2.307 178.586 176.300 -0.035 0.000 1.091 30 R CA 0.778 56.928 56.100 0.084 0.000 1.004 30 R CB -0.272 30.063 30.300 0.059 0.000 0.865 30 R HN 0.536 nan 8.270 nan 0.000 0.469 31 R N -0.679 119.625 120.500 -0.327 0.000 2.189 31 R HA -0.053 4.286 4.340 -0.002 0.000 0.218 31 R C -0.061 175.871 176.300 -0.613 0.000 1.074 31 R CA 0.854 56.553 56.100 -0.667 0.000 0.991 31 R CB 0.069 29.599 30.300 -1.284 0.000 0.883 31 R HN 0.087 nan 8.270 nan 0.000 0.457 32 Y N -0.166 120.189 120.300 0.092 0.000 2.429 32 Y HA 0.178 4.727 4.550 -0.002 0.000 0.342 32 Y C 0.787 176.787 175.900 0.166 0.000 1.004 32 Y CA -1.658 56.502 58.100 0.100 0.000 1.075 32 Y CB 1.229 39.749 38.460 0.100 0.000 1.214 32 Y HN -0.178 nan 8.280 nan 0.000 0.455 33 D N 1.630 122.179 120.400 0.248 0.000 2.213 33 D HA 0.085 4.723 4.640 -0.002 0.000 0.205 33 D C 0.051 176.476 176.300 0.208 0.000 0.961 33 D CA 1.491 55.576 54.000 0.142 0.000 0.853 33 D CB 0.758 41.590 40.800 0.054 0.000 0.967 33 D HN 0.370 nan 8.370 nan 0.000 0.496 34 I N 0.636 121.337 120.570 0.218 0.000 2.569 34 I HA 0.266 4.434 4.170 -0.002 0.000 0.290 34 I C -1.050 175.203 176.117 0.227 0.000 1.088 34 I CA -0.913 60.529 61.300 0.237 0.000 1.047 34 I CB 3.421 41.421 38.000 0.000 0.000 1.237 34 I HN -0.347 nan 8.210 nan 0.000 0.421 35 V N 7.178 127.258 119.914 0.278 0.000 2.686 35 V HA 0.536 4.655 4.120 -0.002 0.000 0.306 35 V C -1.455 174.680 176.094 0.068 0.000 1.065 35 V CA -0.692 61.671 62.300 0.104 0.000 0.894 35 V CB 2.295 34.192 31.823 0.124 0.000 1.004 35 V HN 0.574 nan 8.190 nan 0.000 0.424 36 L N 7.989 129.156 121.223 -0.093 0.000 2.265 36 L HA 0.639 4.978 4.340 -0.002 0.000 0.288 36 L C -0.582 176.173 176.870 -0.191 0.000 1.058 36 L CA 0.393 55.029 54.840 -0.338 0.000 0.809 36 L CB 0.871 42.644 42.059 -0.475 0.000 1.179 36 L HN 0.606 nan 8.230 nan 0.000 0.429 37 I N 5.192 125.635 120.570 -0.212 0.000 2.377 37 I HA 0.394 4.563 4.170 -0.002 0.000 0.293 37 I C -0.206 175.786 176.117 -0.208 0.000 0.987 37 I CA -0.564 60.594 61.300 -0.237 0.000 1.185 37 I CB 1.609 39.374 38.000 -0.392 0.000 1.341 37 I HN 0.679 nan 8.210 nan 0.000 0.455 38 Q N 3.655 123.331 119.800 -0.206 0.000 2.378 38 Q HA 0.420 4.759 4.340 -0.002 0.000 0.276 38 Q C -0.444 175.437 176.000 -0.199 0.000 1.083 38 Q CA -0.800 54.917 55.803 -0.144 0.000 0.856 38 Q CB 1.894 30.550 28.738 -0.137 0.000 1.383 38 Q HN 0.464 nan 8.270 nan 0.000 0.458 39 E N -0.762 119.363 120.200 -0.125 0.000 2.694 39 E HA -0.158 4.191 4.350 -0.002 0.000 0.272 39 E C -1.087 175.522 176.600 0.014 0.000 1.040 39 E CA -0.008 56.371 56.400 -0.035 0.000 0.809 39 E CB -0.986 28.685 29.700 -0.049 0.000 1.389 39 E HN 0.278 nan 8.360 nan 0.000 0.413 40 V N 1.759 121.663 119.914 -0.017 0.000 2.381 40 V HA 0.044 4.163 4.120 -0.002 0.000 0.257 40 V C 0.887 177.005 176.094 0.040 0.000 1.057 40 V CA 0.762 63.128 62.300 0.110 0.000 1.013 40 V CB 0.480 32.325 31.823 0.037 0.000 1.069 40 V HN 0.117 nan 8.190 nan 0.000 0.484 41 R N 3.788 124.322 120.500 0.058 0.000 2.332 41 R HA 0.382 4.721 4.340 -0.002 0.000 0.306 41 R C -0.917 175.373 176.300 -0.017 0.000 1.117 41 R CA -0.367 55.716 56.100 -0.028 0.000 1.108 41 R CB 0.853 31.137 30.300 -0.027 0.000 1.126 41 R HN 0.636 nan 8.270 nan 0.000 0.548 42 D N 0.670 121.060 120.400 -0.015 0.000 2.411 42 D HA 0.003 4.642 4.640 -0.002 0.000 0.239 42 D C 1.014 177.310 176.300 -0.005 0.000 1.307 42 D CA -0.178 53.819 54.000 -0.004 0.000 0.930 42 D CB 0.936 41.760 40.800 0.041 0.000 1.395 42 D HN 0.315 nan 8.370 nan 0.000 0.536 43 S N 1.730 117.436 115.700 0.011 0.000 2.400 43 S HA -0.203 4.266 4.470 -0.002 0.000 0.232 43 S C 0.938 175.438 174.600 -0.166 0.000 1.025 43 S CA 1.114 59.288 58.200 -0.043 0.000 0.993 43 S CB -0.244 62.985 63.200 0.048 0.000 0.808 43 S HN 0.536 nan 8.310 nan 0.000 0.478 44 H N 0.135 119.183 119.070 -0.036 0.000 2.767 44 H HA 0.539 5.094 4.556 -0.002 0.000 0.260 44 H C 0.176 175.480 175.328 -0.040 0.000 1.172 44 H CA -0.293 55.734 56.048 -0.034 0.000 1.048 44 H CB 0.338 30.079 29.762 -0.034 0.000 1.697 44 H HN 0.156 nan 8.280 nan 0.000 0.606 45 L N -0.157 121.089 121.223 0.039 0.000 4.232 45 L HA -0.320 4.019 4.340 -0.002 0.000 0.415 45 L C 0.749 177.610 176.870 -0.016 0.000 1.168 45 L CA -0.046 54.794 54.840 -0.001 0.000 0.966 45 L CB -1.775 40.263 42.059 -0.034 0.000 2.052 45 L HN 0.236 nan 8.230 nan 0.000 0.887 46 V N -0.540 119.371 119.914 -0.005 0.000 2.379 46 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 46 V C 2.516 178.560 176.094 -0.083 0.000 1.044 46 V CA 2.257 64.530 62.300 -0.046 0.000 1.036 46 V CB -0.241 31.552 31.823 -0.051 0.000 0.664 46 V HN 0.644 nan 8.190 nan 0.000 0.453 47 A N -0.187 122.574 122.820 -0.098 0.000 1.898 47 A HA -0.135 4.183 4.320 -0.002 0.000 0.216 47 A C 2.380 179.970 177.584 0.010 0.000 1.181 47 A CA 1.881 53.815 52.037 -0.172 0.000 0.620 47 A CB -0.623 18.115 19.000 -0.436 0.000 0.819 47 A HN 0.320 nan 8.150 nan 0.000 0.442 48 V N -0.012 119.970 119.914 0.113 0.000 2.287 48 V HA -0.209 3.910 4.120 -0.002 0.000 0.248 48 V C 2.810 178.879 176.094 -0.042 0.000 1.053 48 V CA 2.069 64.430 62.300 0.102 0.000 1.027 48 V CB -1.434 30.392 31.823 0.005 0.000 0.646 48 V HN 0.608 nan 8.190 nan 0.000 0.447 49 G N -0.667 108.076 108.800 -0.095 0.000 2.408 49 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.217 49 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.217 49 G C 1.640 176.451 174.900 -0.149 0.000 1.150 49 G CA 1.012 46.036 45.100 -0.128 0.000 0.776 49 G HN 0.509 nan 8.290 nan 0.000 0.542 50 K N -0.417 119.876 120.400 -0.178 0.000 2.097 50 K HA 0.017 4.336 4.320 -0.002 0.000 0.205 50 K C 2.345 178.694 176.600 -0.419 0.000 1.050 50 K CA 0.847 56.930 56.287 -0.339 0.000 0.938 50 K CB -0.230 32.075 32.500 -0.326 0.000 0.718 50 K HN 0.229 nan 8.250 nan 0.000 0.442 51 L N 1.511 122.644 121.223 -0.150 0.000 2.017 51 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 51 L C 1.863 178.713 176.870 -0.034 0.000 1.073 51 L CA 1.559 56.387 54.840 -0.021 0.000 0.745 51 L CB -0.495 41.653 42.059 0.148 0.000 0.894 51 L HN 0.224 nan 8.230 nan 0.000 0.432 52 L N -0.548 120.650 121.223 -0.043 0.000 2.079 52 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 52 L C 2.283 179.153 176.870 0.001 0.000 1.081 52 L CA 1.381 56.220 54.840 -0.001 0.000 0.752 52 L CB -0.864 41.190 42.059 -0.009 0.000 0.896 52 L HN 0.298 nan 8.230 nan 0.000 0.433 53 D N -0.647 119.699 120.400 -0.091 0.000 2.104 53 D HA -0.214 4.424 4.640 -0.002 0.000 0.194 53 D C 2.149 178.482 176.300 0.055 0.000 0.994 53 D CA 1.547 55.504 54.000 -0.072 0.000 0.830 53 D CB -0.306 40.376 40.800 -0.197 0.000 0.959 53 D HN 0.401 nan 8.370 nan 0.000 0.452 54 Y N 0.552 120.863 120.300 0.019 0.000 2.181 54 Y HA -0.110 4.439 4.550 -0.002 0.000 0.288 54 Y C 2.551 178.467 175.900 0.027 0.000 1.146 54 Y CA 0.098 58.207 58.100 0.015 0.000 1.164 54 Y CB -0.147 38.316 38.460 0.005 0.000 0.982 54 Y HN -0.074 nan 8.280 nan 0.000 0.515 55 L N -0.135 121.201 121.223 0.190 0.000 2.141 55 L HA -0.204 4.135 4.340 -0.002 0.000 0.209 55 L C 1.098 178.085 176.870 0.194 0.000 1.094 55 L CA 0.965 55.897 54.840 0.153 0.000 0.763 55 L CB -0.322 41.769 42.059 0.053 0.000 0.908 55 L HN 0.278 nan 8.230 nan 0.000 0.437 56 N N -0.368 118.429 118.700 0.162 0.000 2.214 56 N HA -0.015 4.724 4.740 -0.002 0.000 0.214 56 N C 1.498 177.073 175.510 0.108 0.000 1.132 56 N CA 0.056 53.191 53.050 0.142 0.000 0.856 56 N CB 0.442 39.009 38.487 0.134 0.000 1.020 56 N HN 0.520 nan 8.380 nan 0.000 0.509 57 Q N -0.325 119.544 119.800 0.115 0.000 2.167 57 Q HA -0.076 4.263 4.340 -0.002 0.000 0.202 57 Q C 0.205 176.247 176.000 0.070 0.000 0.970 57 Q CA 1.027 56.887 55.803 0.095 0.000 0.855 57 Q CB 0.099 28.906 28.738 0.115 0.000 0.911 57 Q HN 0.096 nan 8.270 nan 0.000 0.438 58 D N 1.307 121.748 120.400 0.067 0.000 2.278 58 D HA -0.034 4.605 4.640 -0.002 0.000 0.228 58 D C 0.082 176.411 176.300 0.048 0.000 1.020 58 D CA 0.768 54.797 54.000 0.049 0.000 0.922 58 D CB -0.262 40.563 40.800 0.042 0.000 1.051 58 D HN 0.165 nan 8.370 nan 0.000 0.452 59 D N 0.827 121.259 120.400 0.053 0.000 2.280 59 D HA 0.094 4.732 4.640 -0.002 0.000 0.243 59 D C -1.783 174.558 176.300 0.068 0.000 1.129 59 D CA -2.075 51.955 54.000 0.049 0.000 0.848 59 D CB 2.124 42.945 40.800 0.035 0.000 1.107 59 D HN -0.113 nan 8.370 nan 0.000 0.471 60 P HA -0.046 nan 4.420 nan 0.000 0.226 60 P C 0.192 177.563 177.300 0.120 0.000 1.153 60 P CA 0.584 63.734 63.100 0.083 0.000 0.777 60 P CB 0.479 32.218 31.700 0.065 0.000 0.794 61 N N -1.027 117.739 118.700 0.111 0.000 2.328 61 N HA 0.072 4.811 4.740 -0.002 0.000 0.247 61 N C 0.868 176.376 175.510 -0.003 0.000 1.165 61 N CA 0.142 53.275 53.050 0.138 0.000 0.873 61 N CB 0.172 38.742 38.487 0.139 0.000 1.125 61 N HN 0.036 nan 8.380 nan 0.000 0.513 62 T N -0.127 114.451 114.554 0.039 0.000 2.674 62 T HA -0.081 4.268 4.350 -0.002 0.000 0.265 62 T C 0.135 174.713 174.700 -0.203 0.000 1.039 62 T CA 1.498 63.577 62.100 -0.035 0.000 1.150 62 T CB -0.055 68.884 68.868 0.119 0.000 0.864 62 T HN 0.208 nan 8.240 nan 0.000 0.427 63 Y N 0.002 120.305 120.300 0.006 0.000 2.425 63 Y HA 0.470 5.019 4.550 -0.002 0.000 0.344 63 Y C 0.255 176.184 175.900 0.049 0.000 0.969 63 Y CA -1.163 56.914 58.100 -0.037 0.000 1.052 63 Y CB 1.480 39.963 38.460 0.039 0.000 1.215 63 Y HN 0.179 nan 8.280 nan 0.000 0.451 64 H N 1.135 120.005 119.070 -0.333 0.000 2.676 64 H HA 0.481 5.036 4.556 -0.002 0.000 0.352 64 H C -1.395 173.802 175.328 -0.220 0.000 1.193 64 H CA -1.114 54.697 56.048 -0.394 0.000 1.243 64 H CB 2.450 31.723 29.762 -0.815 0.000 1.751 64 H HN 0.664 nan 8.280 nan 0.000 0.567 65 Y N -1.616 118.748 120.300 0.106 0.000 2.545 65 Y HA 0.616 5.165 4.550 -0.002 0.000 0.348 65 Y C -1.700 174.423 175.900 0.372 0.000 1.002 65 Y CA -1.101 57.159 58.100 0.268 0.000 1.039 65 Y CB 0.856 39.419 38.460 0.171 0.000 1.271 65 Y HN 0.206 nan 8.280 nan 0.000 0.467 66 V N 3.713 123.926 119.914 0.499 0.000 2.531 66 V HA 0.668 4.787 4.120 -0.002 0.000 0.301 66 V C -1.061 175.335 176.094 0.504 0.000 1.034 66 V CA -0.765 61.748 62.300 0.356 0.000 0.865 66 V CB 1.318 33.260 31.823 0.200 0.000 0.995 66 V HN 0.823 nan 8.190 nan 0.000 0.424 67 V N 4.588 124.773 119.914 0.451 0.000 2.789 67 V HA 0.771 4.890 4.120 -0.002 0.000 0.311 67 V C 0.165 176.410 176.094 0.252 0.000 1.073 67 V CA -0.056 62.451 62.300 0.346 0.000 0.921 67 V CB 2.862 34.848 31.823 0.273 0.000 1.009 67 V HN 1.061 nan 8.190 nan 0.000 0.426 68 S N 4.904 120.733 115.700 0.214 0.000 2.693 68 S HA 0.591 5.060 4.470 -0.002 0.000 0.276 68 S C -0.087 174.568 174.600 0.092 0.000 1.192 68 S CA -0.629 57.670 58.200 0.165 0.000 0.994 68 S CB 1.297 64.618 63.200 0.203 0.000 1.012 68 S HN 0.756 nan 8.310 nan 0.000 0.550 69 E N 1.091 121.330 120.200 0.064 0.000 2.391 69 E HA 0.304 4.653 4.350 -0.002 0.000 0.255 69 E C -2.428 174.162 176.600 -0.018 0.000 1.187 69 E CA -1.913 54.499 56.400 0.019 0.000 0.941 69 E CB -0.460 29.251 29.700 0.018 0.000 1.010 69 E HN 0.454 nan 8.360 nan 0.000 0.458 70 P HA 0.099 nan 4.420 nan 0.000 0.267 70 P C -0.697 176.552 177.300 -0.085 0.000 1.205 70 P CA 0.473 63.518 63.100 -0.092 0.000 0.765 70 P CB 0.310 31.947 31.700 -0.105 0.000 0.828 71 L N 3.076 124.226 121.223 -0.121 0.000 2.362 71 L HA 0.933 5.272 4.340 -0.002 0.000 0.271 71 L C 0.643 177.454 176.870 -0.098 0.000 1.002 71 L CA -0.461 54.328 54.840 -0.085 0.000 0.818 71 L CB 2.277 44.287 42.059 -0.083 0.000 1.298 71 L HN 0.530 nan 8.230 nan 0.000 0.420 72 G N 1.363 110.140 108.800 -0.037 0.000 2.361 72 G HA2 0.172 4.131 3.960 -0.002 0.000 0.299 72 G HA3 0.172 4.131 3.960 -0.002 0.000 0.299 72 G C -0.213 174.701 174.900 0.023 0.000 1.544 72 G CA -0.587 44.511 45.100 -0.004 0.000 0.860 72 G HN 0.739 nan 8.290 nan 0.000 0.610 73 R N -0.045 120.480 120.500 0.040 0.000 2.193 73 R HA 0.139 4.477 4.340 -0.002 0.000 0.213 73 R C 0.793 177.112 176.300 0.030 0.000 1.055 73 R CA 0.872 56.992 56.100 0.034 0.000 0.995 73 R CB 0.136 30.455 30.300 0.030 0.000 0.893 73 R HN 0.388 nan 8.270 nan 0.000 0.459 74 N N -0.021 118.705 118.700 0.043 0.000 3.255 74 N HA 0.022 4.761 4.740 -0.002 0.000 0.359 74 N C 0.540 176.079 175.510 0.047 0.000 1.463 74 N CA 0.320 53.394 53.050 0.041 0.000 0.695 74 N CB 1.610 40.123 38.487 0.043 0.000 1.581 74 N HN 0.085 nan 8.380 nan 0.000 0.622 75 S N -0.856 114.875 115.700 0.052 0.000 2.469 75 S HA -0.134 4.335 4.470 -0.002 0.000 0.238 75 S C 0.837 175.473 174.600 0.059 0.000 0.998 75 S CA 0.568 58.793 58.200 0.042 0.000 0.957 75 S CB -0.619 62.605 63.200 0.041 0.000 0.764 75 S HN 0.549 nan 8.310 nan 0.000 0.514 76 Y N 3.241 123.530 120.300 -0.017 0.000 2.486 76 Y HA 0.471 5.020 4.550 -0.002 0.000 0.348 76 Y C -0.064 175.818 175.900 -0.029 0.000 1.000 76 Y CA -0.498 57.590 58.100 -0.020 0.000 1.253 76 Y CB 0.154 38.602 38.460 -0.020 0.000 1.140 76 Y HN 0.061 nan 8.280 nan 0.000 0.526 77 K N 5.596 125.626 120.400 -0.615 0.000 2.318 77 K HA 0.484 4.803 4.320 -0.002 0.000 0.249 77 K C -1.095 175.178 176.600 -0.545 0.000 0.942 77 K CA -0.952 55.059 56.287 -0.460 0.000 0.808 77 K CB 2.417 34.780 32.500 -0.227 0.000 1.189 77 K HN 0.630 nan 8.250 nan 0.000 0.428 78 E N 1.284 121.256 120.200 -0.380 0.000 2.367 78 E HA 0.392 4.741 4.350 -0.002 0.000 0.273 78 E C -1.030 175.410 176.600 -0.266 0.000 0.903 78 E CA -0.980 55.241 56.400 -0.297 0.000 0.764 78 E CB 2.503 32.062 29.700 -0.236 0.000 1.252 78 E HN 0.292 nan 8.360 nan 0.000 0.446 79 R N 0.810 121.187 120.500 -0.205 0.000 2.720 79 R HA 0.440 4.779 4.340 -0.002 0.000 0.272 79 R C -0.994 175.160 176.300 -0.243 0.000 0.991 79 R CA -0.805 55.184 56.100 -0.184 0.000 1.010 79 R CB 0.891 31.160 30.300 -0.051 0.000 1.141 79 R HN 0.411 nan 8.270 nan 0.000 0.494 80 Y N 1.156 121.457 120.300 0.002 0.000 2.323 80 Y HA 0.382 4.931 4.550 -0.002 0.000 0.331 80 Y C -0.154 175.742 175.900 -0.006 0.000 1.092 80 Y CA -0.775 57.300 58.100 -0.040 0.000 1.150 80 Y CB 1.107 39.563 38.460 -0.007 0.000 1.200 80 Y HN 0.288 nan 8.280 nan 0.000 0.472 81 L N 4.307 125.569 121.223 0.065 0.000 2.406 81 L HA 0.635 4.974 4.340 -0.002 0.000 0.272 81 L C -1.963 174.932 176.870 0.041 0.000 0.980 81 L CA -0.693 54.206 54.840 0.098 0.000 0.831 81 L CB 0.612 42.664 42.059 -0.012 0.000 1.253 81 L HN 0.365 nan 8.230 nan 0.000 0.406 82 F N 5.362 125.453 119.950 0.236 0.000 2.420 82 F HA 0.604 5.131 4.527 -0.001 0.000 0.342 82 F C -0.271 175.760 175.800 0.385 0.000 1.113 82 F CA -0.411 57.769 58.000 0.300 0.000 1.059 82 F CB 1.526 40.740 39.000 0.356 0.000 1.128 82 F HN 0.257 nan 8.300 nan 0.000 0.475 83 L N 4.936 126.469 121.223 0.518 0.000 2.322 83 L HA 0.610 4.949 4.340 -0.002 0.000 0.281 83 L C -0.875 176.421 176.870 0.711 0.000 1.014 83 L CA -0.846 54.307 54.840 0.522 0.000 0.815 83 L CB 1.349 43.562 42.059 0.257 0.000 1.247 83 L HN 0.559 nan 8.230 nan 0.000 0.421 84 F N -0.008 120.251 119.950 0.514 0.000 2.613 84 F HA 0.651 5.177 4.527 -0.002 0.000 0.310 84 F C -0.734 175.096 175.800 0.049 0.000 1.085 84 F CA -1.350 56.838 58.000 0.312 0.000 0.945 84 F CB 1.325 40.504 39.000 0.298 0.000 1.298 84 F HN 0.220 nan 8.300 nan 0.000 0.455 85 R N 2.975 123.430 120.500 -0.075 0.000 2.210 85 R HA 0.272 4.611 4.340 -0.002 0.000 0.338 85 R C -2.049 174.191 176.300 -0.100 0.000 1.062 85 R CA -1.592 54.294 56.100 -0.355 0.000 0.902 85 R CB 0.932 31.002 30.300 -0.382 0.000 1.050 85 R HN 0.477 nan 8.270 nan 0.000 0.461 86 P HA -0.140 nan 4.420 nan 0.000 0.229 86 P C 0.185 177.469 177.300 -0.027 0.000 1.160 86 P CA 0.985 64.010 63.100 -0.125 0.000 0.777 86 P CB 0.211 31.513 31.700 -0.664 0.000 0.814 87 N N -0.166 118.492 118.700 -0.069 0.000 2.457 87 N HA -0.070 4.669 4.740 -0.002 0.000 0.180 87 N C 1.257 176.823 175.510 0.093 0.000 1.050 87 N CA 0.716 53.770 53.050 0.007 0.000 0.906 87 N CB -0.220 38.249 38.487 -0.030 0.000 0.968 87 N HN 0.069 nan 8.380 nan 0.000 0.445 88 K N 0.707 121.144 120.400 0.061 0.000 2.190 88 K HA 0.173 4.492 4.320 -0.002 0.000 0.202 88 K C 0.986 177.634 176.600 0.080 0.000 1.045 88 K CA 0.578 56.885 56.287 0.032 0.000 0.976 88 K CB 0.389 32.880 32.500 -0.014 0.000 0.849 88 K HN 0.264 nan 8.250 nan 0.000 0.468 89 V N -1.041 118.960 119.914 0.146 0.000 3.114 89 V HA 0.692 4.811 4.120 -0.002 0.000 0.308 89 V C -0.741 175.477 176.094 0.206 0.000 1.168 89 V CA -1.117 61.272 62.300 0.148 0.000 1.015 89 V CB 2.059 33.891 31.823 0.015 0.000 1.050 89 V HN 0.187 nan 8.190 nan 0.000 0.433 90 S N 0.653 116.420 115.700 0.111 0.000 2.542 90 S HA 0.818 5.287 4.470 -0.002 0.000 0.293 90 S C -0.713 173.775 174.600 -0.186 0.000 1.089 90 S CA -0.806 57.422 58.200 0.047 0.000 0.961 90 S CB 1.643 64.866 63.200 0.037 0.000 1.062 90 S HN 1.114 nan 8.310 nan 0.000 0.483 91 V N 3.499 123.205 119.914 -0.345 0.000 2.461 91 V HA 0.238 4.357 4.120 -0.002 0.000 0.275 91 V C 0.732 176.592 176.094 -0.391 0.000 1.047 91 V CA -0.318 61.620 62.300 -0.602 0.000 0.955 91 V CB 0.668 32.102 31.823 -0.648 0.000 0.988 91 V HN 0.946 nan 8.190 nan 0.000 0.471 92 L N 2.642 123.578 121.223 -0.478 0.000 2.463 92 L HA 0.418 4.757 4.340 -0.002 0.000 0.219 92 L C 0.338 176.984 176.870 -0.374 0.000 1.088 92 L CA 0.532 55.143 54.840 -0.382 0.000 0.849 92 L CB 0.279 42.089 42.059 -0.414 0.000 1.012 92 L HN 0.668 nan 8.230 nan 0.000 0.468 93 D N -1.076 119.062 120.400 -0.437 0.000 2.783 93 D HA 0.254 4.893 4.640 -0.002 0.000 0.253 93 D C -1.175 175.040 176.300 -0.142 0.000 1.206 93 D CA -0.093 53.760 54.000 -0.244 0.000 0.740 93 D CB 1.586 42.232 40.800 -0.256 0.000 1.313 93 D HN -0.032 nan 8.370 nan 0.000 0.427 94 T N -0.839 113.783 114.554 0.114 0.000 2.883 94 T HA 0.842 5.191 4.350 -0.002 0.000 0.301 94 T C -1.013 173.891 174.700 0.340 0.000 1.158 94 T CA -0.710 61.476 62.100 0.143 0.000 1.007 94 T CB 1.621 70.459 68.868 -0.051 0.000 1.186 94 T HN 0.620 nan 8.240 nan 0.000 0.499 95 Y N -0.931 119.422 120.300 0.087 0.000 2.750 95 Y HA 0.723 5.271 4.550 -0.002 0.000 0.335 95 Y C -1.338 174.571 175.900 0.016 0.000 1.252 95 Y CA -1.345 56.770 58.100 0.024 0.000 1.064 95 Y CB 1.451 39.889 38.460 -0.038 0.000 1.321 95 Y HN 0.896 nan 8.280 nan 0.000 0.451 96 Q N 1.766 121.655 119.800 0.149 0.000 2.331 96 Q HA 0.337 4.676 4.340 -0.002 0.000 0.267 96 Q C -1.708 174.407 176.000 0.191 0.000 1.006 96 Q CA -1.044 54.801 55.803 0.070 0.000 0.818 96 Q CB 1.374 30.177 28.738 0.107 0.000 1.276 96 Q HN 0.751 nan 8.270 nan 0.000 0.450 97 Y N 3.908 124.198 120.300 -0.017 0.000 2.717 97 Y HA -0.062 4.487 4.550 -0.002 0.000 0.330 97 Y C 0.238 176.205 175.900 0.112 0.000 1.217 97 Y CA 1.386 59.542 58.100 0.094 0.000 1.506 97 Y CB 0.714 39.166 38.460 -0.015 0.000 1.268 97 Y HN 0.836 nan 8.280 nan 0.000 0.561 98 D N 1.594 121.732 120.400 -0.438 0.000 2.516 98 D HA 0.020 4.659 4.640 -0.002 0.000 0.241 98 D C 0.303 176.384 176.300 -0.366 0.000 1.246 98 D CA 0.347 54.190 54.000 -0.262 0.000 0.808 98 D CB -0.486 40.246 40.800 -0.114 0.000 1.147 98 D HN 0.571 nan 8.370 nan 0.000 0.527 99 D N 0.827 120.774 120.400 -0.755 0.000 2.733 99 D HA -0.176 4.463 4.640 -0.002 0.000 0.232 99 D C 1.337 177.528 176.300 -0.181 0.000 1.161 99 D CA 2.129 55.876 54.000 -0.421 0.000 0.653 99 D CB -1.390 39.315 40.800 -0.158 0.000 1.052 99 D HN 0.773 nan 8.370 nan 0.000 0.424 100 G N -1.865 106.830 108.800 -0.176 0.000 2.195 100 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.246 100 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.246 100 G C 0.673 175.531 174.900 -0.070 0.000 0.984 100 G CA 0.635 45.674 45.100 -0.102 0.000 0.633 100 G HN 1.502 nan 8.290 nan 0.000 0.525 101 C N -1.201 118.060 119.300 -0.066 0.000 3.241 101 C HA 0.791 5.250 4.460 -0.002 0.000 0.312 101 C C 1.505 176.473 174.990 -0.035 0.000 1.350 101 C CA 0.324 59.317 59.018 -0.041 0.000 1.415 101 C CB 1.499 29.223 27.740 -0.027 0.000 1.770 101 C HN 0.717 nan 8.230 nan 0.000 0.466 102 E N 1.213 121.399 120.200 -0.022 0.000 2.409 102 E HA -0.048 4.301 4.350 -0.002 0.000 0.198 102 E C 1.260 177.859 176.600 -0.002 0.000 1.024 102 E CA 1.525 57.917 56.400 -0.013 0.000 0.861 102 E CB 0.001 29.696 29.700 -0.008 0.000 0.788 102 E HN 0.583 nan 8.360 nan 0.000 0.521 103 S N -0.687 115.013 115.700 -0.001 0.000 2.549 103 S HA 0.094 4.563 4.470 -0.002 0.000 0.225 103 S C 1.465 176.076 174.600 0.018 0.000 1.039 103 S CA -0.348 57.858 58.200 0.011 0.000 0.942 103 S CB 0.346 63.551 63.200 0.008 0.000 0.881 103 S HN 0.408 nan 8.310 nan 0.000 0.503 104 C N 2.013 121.315 119.300 0.004 0.000 2.437 104 C HA 0.067 4.526 4.460 -0.002 0.000 0.283 104 C C 2.750 177.764 174.990 0.040 0.000 1.424 104 C CA 0.442 59.465 59.018 0.009 0.000 1.782 104 C CB -1.567 26.164 27.740 -0.014 0.000 1.833 104 C HN 0.716 nan 8.230 nan 0.000 0.532 105 G N 1.099 109.929 108.800 0.049 0.000 2.469 105 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.219 105 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.219 105 G C 1.378 176.410 174.900 0.220 0.000 1.150 105 G CA 1.104 46.299 45.100 0.159 0.000 0.763 105 G HN 0.694 nan 8.290 nan 0.000 0.561 106 N N 0.344 119.123 118.700 0.132 0.000 2.453 106 N HA -0.024 4.715 4.740 -0.002 0.000 0.183 106 N C 1.312 176.864 175.510 0.070 0.000 1.041 106 N CA 0.583 53.700 53.050 0.112 0.000 0.900 106 N CB 0.034 38.564 38.487 0.071 0.000 0.961 106 N HN 0.170 nan 8.380 nan 0.000 0.443 107 D N -0.681 119.752 120.400 0.054 0.000 2.178 107 D HA -0.096 4.543 4.640 -0.002 0.000 0.201 107 D C 1.729 178.013 176.300 -0.027 0.000 0.980 107 D CA 1.195 55.204 54.000 0.015 0.000 0.842 107 D CB -0.069 40.739 40.800 0.013 0.000 0.948 107 D HN 0.308 nan 8.370 nan 0.000 0.472 108 S N -1.805 113.875 115.700 -0.033 0.000 2.520 108 S HA 0.227 4.696 4.470 -0.002 0.000 0.219 108 S C 0.285 174.566 174.600 -0.532 0.000 1.028 108 S CA -0.523 57.509 58.200 -0.280 0.000 0.921 108 S CB 0.465 63.458 63.200 -0.345 0.000 0.844 108 S HN 0.016 nan 8.310 nan 0.000 0.495 109 F N 0.867 120.857 119.950 0.066 0.000 2.556 109 F HA 0.573 5.099 4.527 -0.002 0.000 0.314 109 F C 1.366 177.188 175.800 0.037 0.000 1.106 109 F CA -0.953 57.073 58.000 0.044 0.000 0.911 109 F CB 2.084 41.131 39.000 0.078 0.000 1.190 109 F HN -0.012 nan 8.300 nan 0.000 0.448 110 S N 1.857 117.670 115.700 0.188 0.000 2.368 110 S HA 0.009 4.478 4.470 -0.002 0.000 0.225 110 S C 0.803 175.468 174.600 0.109 0.000 1.030 110 S CA 1.218 59.480 58.200 0.103 0.000 0.999 110 S CB -0.003 63.218 63.200 0.036 0.000 0.844 110 S HN 0.574 nan 8.310 nan 0.000 0.459 111 R N 1.906 122.491 120.500 0.141 0.000 2.363 111 R HA 0.306 4.644 4.340 -0.002 0.000 0.297 111 R C -1.371 175.064 176.300 0.226 0.000 1.208 111 R CA -0.335 55.829 56.100 0.106 0.000 1.121 111 R CB 1.204 31.481 30.300 -0.039 0.000 1.124 111 R HN 0.297 nan 8.270 nan 0.000 0.561 112 E N 3.318 123.644 120.200 0.211 0.000 2.585 112 E HA -0.029 4.319 4.350 -0.002 0.000 0.252 112 E C -2.250 174.408 176.600 0.097 0.000 0.981 112 E CA -0.984 55.516 56.400 0.165 0.000 0.943 112 E CB 0.027 29.852 29.700 0.209 0.000 0.923 112 E HN 0.174 nan 8.360 nan 0.000 0.486 113 P HA -0.071 nan 4.420 nan 0.000 0.263 113 P C -1.001 176.186 177.300 -0.188 0.000 1.175 113 P CA 0.386 63.276 63.100 -0.349 0.000 0.761 113 P CB 0.646 32.008 31.700 -0.563 0.000 0.794 114 A N 3.328 125.992 122.820 -0.259 0.000 2.331 114 A HA 0.502 4.821 4.320 -0.002 0.000 0.283 114 A C -0.502 176.983 177.584 -0.166 0.000 1.142 114 A CA -0.257 51.727 52.037 -0.088 0.000 0.812 114 A CB 0.354 19.451 19.000 0.162 0.000 1.074 114 A HN 0.363 nan 8.150 nan 0.000 0.497 115 V N 3.312 123.030 119.914 -0.326 0.000 2.483 115 V HA 0.441 4.559 4.120 -0.002 0.000 0.297 115 V C -0.537 175.402 176.094 -0.259 0.000 1.027 115 V CA -0.487 61.587 62.300 -0.376 0.000 0.855 115 V CB 1.463 32.767 31.823 -0.865 0.000 0.995 115 V HN 0.651 nan 8.190 nan 0.000 0.424 116 V N 4.346 124.078 119.914 -0.304 0.000 2.495 116 V HA 0.484 4.603 4.120 -0.002 0.000 0.298 116 V C -0.025 175.730 176.094 -0.566 0.000 1.031 116 V CA -0.929 61.029 62.300 -0.569 0.000 0.871 116 V CB 1.929 33.019 31.823 -1.223 0.000 0.988 116 V HN 0.834 nan 8.190 nan 0.000 0.432 117 K N 3.932 123.893 120.400 -0.732 0.000 2.211 117 K HA 0.565 4.884 4.320 -0.002 0.000 0.275 117 K C -1.604 174.420 176.600 -0.958 0.000 1.024 117 K CA -0.338 55.440 56.287 -0.848 0.000 0.887 117 K CB 0.682 32.371 32.500 -1.351 0.000 1.084 117 K HN 0.486 nan 8.250 nan 0.000 0.463 118 F N 1.316 120.846 119.950 -0.699 0.000 2.480 118 F HA 0.225 4.751 4.527 -0.002 0.000 0.329 118 F C 0.701 176.163 175.800 -0.564 0.000 1.091 118 F CA -0.649 56.922 58.000 -0.715 0.000 0.972 118 F CB 2.029 40.435 39.000 -0.989 0.000 1.150 118 F HN 0.355 nan 8.300 nan 0.000 0.467 119 S N 1.787 117.387 115.700 -0.166 0.000 2.475 119 S HA 0.452 4.921 4.470 -0.002 0.000 0.281 119 S C -0.365 174.258 174.600 0.039 0.000 1.198 119 S CA -0.334 57.826 58.200 -0.067 0.000 1.063 119 S CB 0.717 63.888 63.200 -0.048 0.000 0.972 119 S HN 0.611 nan 8.310 nan 0.000 0.486 120 S N 3.960 119.721 115.700 0.101 0.000 2.539 120 S HA 0.266 4.735 4.470 -0.002 0.000 0.235 120 S C 0.650 175.319 174.600 0.115 0.000 1.326 120 S CA -0.789 57.497 58.200 0.144 0.000 1.183 120 S CB 0.015 63.400 63.200 0.309 0.000 1.073 120 S HN 0.929 nan 8.310 nan 0.000 0.480 121 H N 2.662 121.758 119.070 0.044 0.000 2.555 121 H HA 0.110 4.665 4.556 -0.001 0.000 0.269 121 H C 1.513 176.858 175.328 0.028 0.000 0.988 121 H CA 1.029 57.096 56.048 0.030 0.000 1.178 121 H CB -0.298 29.472 29.762 0.014 0.000 1.373 121 H HN 0.595 nan 8.280 nan 0.000 0.588 122 S N 0.602 116.078 115.700 -0.374 0.000 2.503 122 S HA 0.002 4.471 4.470 -0.002 0.000 0.217 122 S C 1.166 175.708 174.600 -0.096 0.000 0.999 122 S CA 0.169 58.228 58.200 -0.235 0.000 0.914 122 S CB -0.349 62.674 63.200 -0.294 0.000 0.782 122 S HN 0.559 nan 8.310 nan 0.000 0.520 123 T N -0.285 114.234 114.554 -0.058 0.000 2.849 123 T HA 0.478 4.827 4.350 -0.002 0.000 0.276 123 T C 0.674 175.369 174.700 -0.007 0.000 0.971 123 T CA -0.824 61.256 62.100 -0.034 0.000 0.949 123 T CB 1.058 69.900 68.868 -0.044 0.000 1.093 123 T HN 0.054 nan 8.240 nan 0.000 0.545 124 K N -0.487 119.904 120.400 -0.015 0.000 2.057 124 K HA 0.095 4.414 4.320 -0.002 0.000 0.206 124 K C 0.974 177.587 176.600 0.021 0.000 1.050 124 K CA 0.481 56.768 56.287 0.000 0.000 0.935 124 K CB -0.244 32.250 32.500 -0.010 0.000 0.715 124 K HN 0.398 nan 8.250 nan 0.000 0.439 125 V N 2.363 122.289 119.914 0.020 0.000 2.521 125 V HA -0.016 4.103 4.120 -0.002 0.000 0.286 125 V C 0.556 176.732 176.094 0.138 0.000 1.034 125 V CA 0.162 62.505 62.300 0.071 0.000 1.045 125 V CB 0.914 32.761 31.823 0.039 0.000 0.974 125 V HN 0.194 nan 8.190 nan 0.000 0.480 126 K N 4.590 125.069 120.400 0.132 0.000 2.242 126 K HA 0.277 4.596 4.320 -0.002 0.000 0.200 126 K C 0.277 176.958 176.600 0.135 0.000 1.050 126 K CA 0.697 57.060 56.287 0.125 0.000 0.981 126 K CB 0.395 32.943 32.500 0.080 0.000 0.795 126 K HN 0.755 nan 8.250 nan 0.000 0.477 127 E N 0.079 120.367 120.200 0.147 0.000 2.292 127 E HA 0.402 4.750 4.350 -0.002 0.000 0.272 127 E C -1.172 175.552 176.600 0.207 0.000 0.881 127 E CA -0.720 55.723 56.400 0.071 0.000 0.754 127 E CB 1.917 31.607 29.700 -0.017 0.000 1.201 127 E HN -0.051 nan 8.360 nan 0.000 0.425 128 F N -0.187 119.799 119.950 0.061 0.000 2.668 128 F HA 0.832 5.358 4.527 -0.001 0.000 0.309 128 F C -1.485 174.406 175.800 0.152 0.000 1.117 128 F CA -1.152 56.910 58.000 0.104 0.000 0.951 128 F CB 0.928 39.985 39.000 0.095 0.000 1.323 128 F HN 0.429 nan 8.300 nan 0.000 0.451 129 A N 2.391 125.421 122.820 0.350 0.000 2.337 129 A HA 0.886 5.205 4.320 -0.002 0.000 0.331 129 A C -1.127 176.697 177.584 0.400 0.000 1.137 129 A CA -0.918 51.288 52.037 0.282 0.000 0.807 129 A CB 1.054 20.299 19.000 0.409 0.000 1.250 129 A HN 0.781 nan 8.150 nan 0.000 0.468 130 I N 1.468 122.232 120.570 0.323 0.000 2.433 130 I HA 0.401 4.570 4.170 -0.002 0.000 0.292 130 I C -0.933 175.318 176.117 0.222 0.000 1.001 130 I CA -0.874 60.636 61.300 0.349 0.000 1.119 130 I CB 2.091 40.400 38.000 0.516 0.000 1.289 130 I HN 0.280 nan 8.210 nan 0.000 0.438 131 V N 5.338 125.358 119.914 0.175 0.000 2.384 131 V HA 0.575 4.694 4.120 -0.002 0.000 0.287 131 V C 0.330 176.447 176.094 0.038 0.000 1.020 131 V CA -0.556 61.772 62.300 0.047 0.000 0.850 131 V CB 1.500 33.318 31.823 -0.009 0.000 0.987 131 V HN 0.829 nan 8.190 nan 0.000 0.436 132 A N 5.476 128.252 122.820 -0.074 0.000 2.309 132 A HA 0.880 5.199 4.320 -0.002 0.000 0.298 132 A C -0.936 176.385 177.584 -0.439 0.000 1.165 132 A CA -0.380 51.489 52.037 -0.281 0.000 0.821 132 A CB 0.931 19.584 19.000 -0.578 0.000 1.102 132 A HN 0.902 nan 8.150 nan 0.000 0.500 133 L N 2.388 123.543 121.223 -0.113 0.000 2.516 133 L HA 0.355 4.694 4.340 -0.002 0.000 0.267 133 L C -0.771 176.319 176.870 0.367 0.000 0.957 133 L CA -0.110 54.748 54.840 0.030 0.000 0.860 133 L CB 1.724 43.732 42.059 -0.084 0.000 1.265 133 L HN 0.833 nan 8.230 nan 0.000 0.403 134 H N 3.658 122.962 119.070 0.392 0.000 2.641 134 H HA 0.571 5.126 4.556 -0.002 0.000 0.295 134 H C -0.488 174.948 175.328 0.179 0.000 1.070 134 H CA -0.314 55.889 56.048 0.259 0.000 1.257 134 H CB 1.033 30.903 29.762 0.179 0.000 1.393 134 H HN 0.816 nan 8.280 nan 0.000 0.464 135 S N 3.647 119.469 115.700 0.204 0.000 2.617 135 S HA 0.445 4.914 4.470 -0.002 0.000 0.269 135 S C 0.411 174.911 174.600 -0.167 0.000 1.292 135 S CA -0.710 57.510 58.200 0.033 0.000 1.010 135 S CB 1.540 64.776 63.200 0.060 0.000 0.944 135 S HN 0.729 nan 8.310 nan 0.000 0.536 136 A N 2.915 125.650 122.820 -0.141 0.000 2.451 136 A HA 0.473 4.792 4.320 -0.002 0.000 0.266 136 A C -1.327 176.116 177.584 -0.236 0.000 1.119 136 A CA -1.496 50.424 52.037 -0.195 0.000 0.786 136 A CB -0.542 18.387 19.000 -0.119 0.000 1.061 136 A HN 0.720 nan 8.150 nan 0.000 0.503 137 P HA -0.236 nan 4.420 nan 0.000 0.216 137 P C 1.662 178.704 177.300 -0.429 0.000 1.157 137 P CA 2.317 64.990 63.100 -0.711 0.000 0.880 137 P CB 0.054 31.110 31.700 -1.073 0.000 0.791 138 S N -2.377 113.185 115.700 -0.230 0.000 2.555 138 S HA -0.056 4.413 4.470 -0.002 0.000 0.230 138 S C 0.983 175.555 174.600 -0.047 0.000 0.978 138 S CA 0.872 59.039 58.200 -0.054 0.000 0.934 138 S CB -0.683 62.499 63.200 -0.029 0.000 0.766 138 S HN 0.078 nan 8.310 nan 0.000 0.533 139 D N 0.725 121.076 120.400 -0.082 0.000 2.538 139 D HA 0.498 5.137 4.640 -0.002 0.000 0.231 139 D C 1.457 177.713 176.300 -0.075 0.000 1.229 139 D CA 0.299 54.256 54.000 -0.072 0.000 0.828 139 D CB 0.704 41.458 40.800 -0.078 0.000 1.035 139 D HN 0.413 nan 8.370 nan 0.000 0.495 140 A N 0.186 122.967 122.820 -0.064 0.000 1.902 140 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 140 A C 2.294 179.835 177.584 -0.071 0.000 1.181 140 A CA 1.176 53.184 52.037 -0.049 0.000 0.623 140 A CB -0.480 18.516 19.000 -0.005 0.000 0.818 140 A HN 0.170 nan 8.150 nan 0.000 0.443 141 V N -0.141 119.716 119.914 -0.095 0.000 2.287 141 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 141 V C 3.036 179.062 176.094 -0.112 0.000 1.053 141 V CA 2.083 64.299 62.300 -0.139 0.000 1.027 141 V CB -1.301 30.434 31.823 -0.147 0.000 0.646 141 V HN 0.618 nan 8.190 nan 0.000 0.447 142 A N -0.650 122.106 122.820 -0.106 0.000 1.930 142 A HA -0.188 4.130 4.320 -0.002 0.000 0.217 142 A C 2.198 179.682 177.584 -0.166 0.000 1.175 142 A CA 1.639 53.603 52.037 -0.122 0.000 0.627 142 A CB -0.376 18.552 19.000 -0.121 0.000 0.815 142 A HN 0.628 nan 8.150 nan 0.000 0.443 143 E N -0.294 119.812 120.200 -0.156 0.000 2.072 143 E HA -0.087 4.262 4.350 -0.002 0.000 0.190 143 E C 1.880 178.451 176.600 -0.048 0.000 0.982 143 E CA 1.055 57.355 56.400 -0.167 0.000 0.803 143 E CB -0.255 29.435 29.700 -0.015 0.000 0.755 143 E HN 0.701 nan 8.360 nan 0.000 0.453 144 I N 1.675 122.195 120.570 -0.083 0.000 2.226 144 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 144 I C 2.372 178.477 176.117 -0.019 0.000 1.100 144 I CA 0.961 62.198 61.300 -0.105 0.000 1.374 144 I CB -0.370 37.627 38.000 -0.005 0.000 1.057 144 I HN 0.082 nan 8.210 nan 0.000 0.413 145 N N 0.865 119.551 118.700 -0.023 0.000 2.104 145 N HA -0.186 4.553 4.740 -0.002 0.000 0.190 145 N C 1.840 177.368 175.510 0.031 0.000 1.024 145 N CA 1.874 54.925 53.050 0.001 0.000 0.853 145 N CB -0.080 38.385 38.487 -0.036 0.000 1.008 145 N HN 0.139 nan 8.380 nan 0.000 0.424 146 S N -0.019 115.655 115.700 -0.043 0.000 2.423 146 S HA 0.032 4.501 4.470 -0.002 0.000 0.231 146 S C 1.798 176.487 174.600 0.148 0.000 1.014 146 S CA 0.366 58.542 58.200 -0.040 0.000 0.965 146 S CB -0.250 62.691 63.200 -0.433 0.000 0.785 146 S HN 0.345 nan 8.310 nan 0.000 0.495 147 L N 0.032 121.360 121.223 0.176 0.000 2.189 147 L HA -0.201 4.138 4.340 -0.002 0.000 0.214 147 L C 2.222 179.133 176.870 0.068 0.000 1.097 147 L CA 1.465 56.340 54.840 0.058 0.000 0.764 147 L CB -0.601 41.394 42.059 -0.106 0.000 0.900 147 L HN 0.387 nan 8.230 nan 0.000 0.436 148 Y N 1.094 121.392 120.300 -0.003 0.000 2.224 148 Y HA -0.285 4.264 4.550 -0.002 0.000 0.289 148 Y C 2.331 178.352 175.900 0.201 0.000 1.146 148 Y CA 1.777 59.937 58.100 0.098 0.000 1.182 148 Y CB -0.085 38.434 38.460 0.099 0.000 0.983 148 Y HN 0.238 nan 8.280 nan 0.000 0.524 149 D N -0.648 119.879 120.400 0.211 0.000 2.144 149 D HA -0.156 4.482 4.640 -0.002 0.000 0.200 149 D C 2.387 178.718 176.300 0.051 0.000 0.978 149 D CA 1.546 55.631 54.000 0.142 0.000 0.833 149 D CB -0.327 40.589 40.800 0.194 0.000 0.961 149 D HN 0.321 nan 8.370 nan 0.000 0.470 150 V N 1.031 120.885 119.914 -0.100 0.000 2.332 150 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 150 V C 2.288 178.375 176.094 -0.012 0.000 1.055 150 V CA 1.464 63.622 62.300 -0.237 0.000 1.038 150 V CB -0.775 30.794 31.823 -0.423 0.000 0.651 150 V HN 0.160 nan 8.190 nan 0.000 0.450 151 Y N 0.579 120.838 120.300 -0.068 0.000 2.165 151 Y HA -0.214 4.335 4.550 -0.002 0.000 0.286 151 Y C 2.231 178.112 175.900 -0.032 0.000 1.155 151 Y CA 1.556 59.656 58.100 -0.001 0.000 1.164 151 Y CB -0.319 38.198 38.460 0.094 0.000 0.978 151 Y HN 0.132 nan 8.280 nan 0.000 0.513 152 L N -0.131 121.002 121.223 -0.149 0.000 2.083 152 L HA -0.224 4.115 4.340 -0.002 0.000 0.209 152 L C 2.184 178.964 176.870 -0.149 0.000 1.083 152 L CA 1.883 56.602 54.840 -0.202 0.000 0.752 152 L CB -0.691 41.315 42.059 -0.089 0.000 0.899 152 L HN 0.248 nan 8.230 nan 0.000 0.433 153 D N -0.182 120.194 120.400 -0.040 0.000 2.097 153 D HA -0.155 4.484 4.640 -0.002 0.000 0.195 153 D C 2.143 178.385 176.300 -0.095 0.000 0.989 153 D CA 1.063 55.068 54.000 0.007 0.000 0.827 153 D CB 0.156 41.092 40.800 0.226 0.000 0.966 153 D HN -0.006 nan 8.370 nan 0.000 0.456 154 V N 0.487 120.342 119.914 -0.099 0.000 2.252 154 V HA -0.319 3.800 4.120 -0.002 0.000 0.249 154 V C 2.579 178.598 176.094 -0.124 0.000 1.056 154 V CA 2.076 64.293 62.300 -0.138 0.000 1.022 154 V CB -0.786 31.009 31.823 -0.046 0.000 0.641 154 V HN 0.330 nan 8.190 nan 0.000 0.445 155 Q N -0.442 119.214 119.800 -0.241 0.000 2.062 155 Q HA -0.337 4.002 4.340 -0.002 0.000 0.209 155 Q C 2.443 178.412 176.000 -0.053 0.000 0.996 155 Q CA 2.461 58.151 55.803 -0.187 0.000 0.859 155 Q CB -0.291 28.254 28.738 -0.322 0.000 0.920 155 Q HN 0.800 nan 8.270 nan 0.000 0.415 156 Q N 0.857 120.614 119.800 -0.073 0.000 2.046 156 Q HA -0.181 4.158 4.340 -0.002 0.000 0.200 156 Q C 1.788 177.827 176.000 0.065 0.000 0.975 156 Q CA 1.277 57.080 55.803 0.000 0.000 0.836 156 Q CB 0.035 28.749 28.738 -0.040 0.000 0.896 156 Q HN 0.213 nan 8.270 nan 0.000 0.428 157 K N -0.711 119.631 120.400 -0.096 0.000 2.025 157 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 157 K C 1.499 178.097 176.600 -0.003 0.000 1.049 157 K CA 1.361 57.514 56.287 -0.224 0.000 0.933 157 K CB 0.039 32.135 32.500 -0.673 0.000 0.714 157 K HN 0.406 nan 8.250 nan 0.000 0.438 158 W N 0.140 121.454 121.300 0.022 0.000 3.008 158 W HA 0.189 4.847 4.660 -0.002 0.000 0.355 158 W C -0.396 176.187 176.519 0.107 0.000 1.095 158 W CA -0.091 57.264 57.345 0.016 0.000 1.738 158 W CB -0.500 28.972 29.460 0.020 0.000 1.091 158 W HN 0.291 nan 8.180 nan 0.000 0.574 159 H N -0.292 118.860 119.070 0.137 0.000 2.677 159 H HA -0.202 4.353 4.556 -0.001 0.000 0.321 159 H C -0.630 174.744 175.328 0.077 0.000 1.171 159 H CA 0.677 56.767 56.048 0.070 0.000 1.139 159 H CB -1.463 28.332 29.762 0.054 0.000 1.515 159 H HN 0.043 nan 8.280 nan 0.000 0.423 160 L N 0.636 121.961 121.223 0.171 0.000 2.470 160 L HA 0.270 4.609 4.340 -0.002 0.000 0.268 160 L C 0.112 177.044 176.870 0.104 0.000 0.964 160 L CA -0.236 54.697 54.840 0.155 0.000 0.839 160 L CB 1.528 43.723 42.059 0.226 0.000 1.276 160 L HN 0.143 nan 8.230 nan 0.000 0.403 161 N N 1.674 120.443 118.700 0.116 0.000 2.325 161 N HA 0.127 4.866 4.740 -0.002 0.000 0.182 161 N C -0.871 174.790 175.510 0.252 0.000 1.088 161 N CA -0.106 53.042 53.050 0.162 0.000 0.879 161 N CB 0.440 39.002 38.487 0.126 0.000 0.983 161 N HN 0.593 nan 8.380 nan 0.000 0.471 162 D N 1.687 122.219 120.400 0.219 0.000 2.411 162 D HA 0.181 4.820 4.640 -0.002 0.000 0.225 162 D C -0.714 175.774 176.300 0.313 0.000 1.156 162 D CA 0.251 54.388 54.000 0.229 0.000 0.874 162 D CB 1.567 42.487 40.800 0.200 0.000 1.034 162 D HN -0.157 nan 8.370 nan 0.000 0.502 163 V N 3.118 123.227 119.914 0.324 0.000 2.733 163 V HA 0.335 4.453 4.120 -0.002 0.000 0.306 163 V C -0.140 176.115 176.094 0.267 0.000 1.084 163 V CA -0.879 61.640 62.300 0.366 0.000 0.905 163 V CB 2.511 34.637 31.823 0.504 0.000 1.010 163 V HN 0.428 nan 8.190 nan 0.000 0.424 164 M N 5.387 125.140 119.600 0.254 0.000 2.336 164 M HA 0.763 5.242 4.480 -0.002 0.000 0.342 164 M C -2.049 174.348 176.300 0.160 0.000 1.128 164 M CA -0.489 54.903 55.300 0.153 0.000 1.016 164 M CB 1.390 34.065 32.600 0.125 0.000 1.665 164 M HN 0.574 nan 8.290 nan 0.000 0.445 165 L N 6.882 128.161 121.223 0.094 0.000 2.356 165 L HA 0.720 5.059 4.340 -0.002 0.000 0.277 165 L C -0.570 176.372 176.870 0.119 0.000 0.996 165 L CA -0.227 54.691 54.840 0.129 0.000 0.822 165 L CB 1.958 44.081 42.059 0.105 0.000 1.256 165 L HN 0.874 nan 8.230 nan 0.000 0.413 166 M N 1.370 121.058 119.600 0.148 0.000 2.603 166 M HA 0.994 5.473 4.480 -0.002 0.000 0.275 166 M C -0.375 175.933 176.300 0.013 0.000 1.226 166 M CA -0.457 54.797 55.300 -0.077 0.000 0.870 166 M CB 2.526 35.077 32.600 -0.082 0.000 1.716 166 M HN 0.616 nan 8.290 nan 0.000 0.482 167 G N 0.777 109.453 108.800 -0.207 0.000 2.357 167 G HA2 0.124 4.083 3.960 -0.002 0.000 0.289 167 G HA3 0.124 4.083 3.960 -0.002 0.000 0.289 167 G C -2.258 172.631 174.900 -0.017 0.000 1.302 167 G CA -0.517 44.582 45.100 -0.002 0.000 0.936 167 G HN 0.967 nan 8.290 nan 0.000 0.513 168 D N 0.302 120.785 120.400 0.138 0.000 2.435 168 D HA 0.411 5.050 4.640 -0.002 0.000 0.230 168 D C 0.738 177.324 176.300 0.478 0.000 1.215 168 D CA -0.574 53.545 54.000 0.199 0.000 0.947 168 D CB -0.235 40.533 40.800 -0.053 0.000 1.048 168 D HN 0.163 nan 8.370 nan 0.000 0.512 169 F N 2.136 122.218 119.950 0.221 0.000 2.797 169 F HA 0.122 4.647 4.527 -0.002 0.000 0.302 169 F C 1.271 177.182 175.800 0.185 0.000 1.130 169 F CA -0.375 57.753 58.000 0.213 0.000 1.387 169 F CB -0.866 38.297 39.000 0.272 0.000 1.107 169 F HN 0.438 nan 8.300 nan 0.000 0.577 170 N N 0.262 119.170 118.700 0.346 0.000 2.710 170 N HA -0.217 4.522 4.740 -0.002 0.000 0.249 170 N C 0.503 176.256 175.510 0.406 0.000 1.059 170 N CA 0.777 53.889 53.050 0.104 0.000 0.720 170 N CB -0.981 37.382 38.487 -0.206 0.000 0.983 170 N HN 0.250 nan 8.380 nan 0.000 0.544 171 A N 0.140 123.323 122.820 0.606 0.000 3.197 171 A HA 0.349 4.668 4.320 -0.002 0.000 0.263 171 A C 0.297 178.249 177.584 0.614 0.000 1.524 171 A CA 0.102 52.490 52.037 0.584 0.000 1.176 171 A CB 0.301 19.811 19.000 0.850 0.000 1.096 171 A HN 0.352 nan 8.150 nan 0.000 0.655 172 D N -2.118 118.619 120.400 0.562 0.000 2.792 172 D HA 0.438 5.077 4.640 -0.002 0.000 0.335 172 D C 0.426 176.927 176.300 0.336 0.000 1.353 172 D CA 0.515 54.762 54.000 0.412 0.000 0.839 172 D CB 0.500 41.467 40.800 0.278 0.000 1.396 172 D HN 0.313 nan 8.370 nan 0.000 0.479 173 c N -0.617 118.082 118.600 0.166 0.000 0.168 173 c HA -0.238 4.331 4.570 -0.002 0.000 0.017 173 c C 2.383 176.460 174.090 -0.020 0.000 0.171 173 c CA 1.641 58.008 56.329 0.063 0.000 0.499 173 c CB -2.118 40.432 42.510 0.067 0.000 3.212 173 c HN 0.829 nan 8.230 nan 0.000 1.118 174 S N 0.107 115.687 115.700 -0.199 0.000 2.522 174 S HA 0.004 4.473 4.470 -0.002 0.000 0.227 174 S C 1.000 175.442 174.600 -0.264 0.000 0.986 174 S CA 1.853 59.878 58.200 -0.291 0.000 0.929 174 S CB -0.354 62.602 63.200 -0.406 0.000 0.769 174 S HN 0.726 nan 8.310 nan 0.000 0.529 175 Y N 1.186 121.532 120.300 0.075 0.000 2.436 175 Y HA 0.466 5.015 4.550 -0.002 0.000 0.288 175 Y C 0.652 176.528 175.900 -0.041 0.000 1.112 175 Y CA -0.560 57.549 58.100 0.014 0.000 1.220 175 Y CB 0.193 38.654 38.460 0.002 0.000 1.073 175 Y HN 0.125 nan 8.280 nan 0.000 0.552 176 V N 1.356 121.317 119.914 0.077 0.000 2.488 176 V HA 0.294 4.413 4.120 -0.002 0.000 0.293 176 V C -0.043 175.975 176.094 -0.127 0.000 1.027 176 V CA -0.945 61.262 62.300 -0.155 0.000 0.862 176 V CB 1.289 32.871 31.823 -0.401 0.000 1.008 176 V HN 0.251 nan 8.190 nan 0.000 0.428 177 T N 0.724 115.200 114.554 -0.130 0.000 2.862 177 T HA 0.307 4.656 4.350 -0.002 0.000 0.276 177 T C 1.535 176.238 174.700 0.004 0.000 0.974 177 T CA 0.181 62.263 62.100 -0.031 0.000 0.966 177 T CB 1.545 70.398 68.868 -0.025 0.000 1.072 177 T HN 0.727 nan 8.240 nan 0.000 0.538 178 S N 0.773 116.543 115.700 0.117 0.000 2.383 178 S HA -0.186 4.283 4.470 -0.002 0.000 0.229 178 S C 2.210 176.915 174.600 0.174 0.000 1.030 178 S CA 1.389 59.730 58.200 0.234 0.000 1.002 178 S CB -1.374 61.913 63.200 0.145 0.000 0.829 178 S HN 1.043 nan 8.310 nan 0.000 0.467 179 S N 1.385 117.124 115.700 0.064 0.000 2.474 179 S HA -0.059 4.410 4.470 -0.002 0.000 0.235 179 S C 1.813 176.415 174.600 0.004 0.000 0.997 179 S CA 0.714 58.936 58.200 0.036 0.000 0.949 179 S CB -0.579 62.628 63.200 0.011 0.000 0.766 179 S HN 0.688 nan 8.310 nan 0.000 0.517 180 Q N -0.636 119.122 119.800 -0.070 0.000 2.389 180 Q HA 0.124 4.463 4.340 -0.002 0.000 0.204 180 Q C 1.234 177.124 176.000 -0.184 0.000 0.944 180 Q CA 0.581 56.290 55.803 -0.157 0.000 0.908 180 Q CB -0.211 28.381 28.738 -0.242 0.000 1.002 180 Q HN 0.755 nan 8.270 nan 0.000 0.493 181 W N 0.889 122.160 121.300 -0.049 0.000 2.364 181 W HA -0.194 4.464 4.660 -0.002 0.000 0.281 181 W C 2.469 178.938 176.519 -0.083 0.000 1.219 181 W CA 1.353 58.645 57.345 -0.089 0.000 1.220 181 W CB -0.039 29.339 29.460 -0.137 0.000 1.127 181 W HN 0.157 nan 8.180 nan 0.000 0.556 182 S N -0.832 114.943 115.700 0.126 0.000 2.515 182 S HA -0.111 4.358 4.470 -0.002 0.000 0.231 182 S C 1.620 176.235 174.600 0.024 0.000 0.987 182 S CA 0.981 59.221 58.200 0.066 0.000 0.936 182 S CB -0.716 62.510 63.200 0.043 0.000 0.766 182 S HN 0.196 nan 8.310 nan 0.000 0.528 183 S N 0.526 116.224 115.700 -0.003 0.000 2.575 183 S HA 0.369 4.838 4.470 -0.002 0.000 0.215 183 S C 0.329 174.910 174.600 -0.031 0.000 0.966 183 S CA -0.615 57.567 58.200 -0.030 0.000 0.911 183 S CB -0.589 62.579 63.200 -0.053 0.000 0.780 183 S HN 0.536 nan 8.310 nan 0.000 0.514 184 I N 2.354 122.926 120.570 0.003 0.000 2.330 184 I HA 0.387 4.556 4.170 -0.002 0.000 0.286 184 I C 1.254 177.408 176.117 0.060 0.000 1.025 184 I CA -0.742 60.579 61.300 0.035 0.000 1.197 184 I CB 1.336 39.387 38.000 0.085 0.000 1.358 184 I HN 0.045 nan 8.210 nan 0.000 0.467 185 R N 3.173 123.661 120.500 -0.019 0.000 2.120 185 R HA -0.126 4.213 4.340 -0.002 0.000 0.234 185 R C 1.883 178.207 176.300 0.040 0.000 1.123 185 R CA 0.998 57.021 56.100 -0.129 0.000 0.975 185 R CB -0.068 29.923 30.300 -0.514 0.000 0.866 185 R HN 0.529 nan 8.270 nan 0.000 0.446 186 L N 0.572 121.861 121.223 0.110 0.000 2.265 186 L HA -0.130 4.209 4.340 -0.002 0.000 0.215 186 L C 2.199 179.313 176.870 0.406 0.000 1.117 186 L CA 1.562 56.404 54.840 0.003 0.000 0.782 186 L CB -0.122 41.934 42.059 -0.006 0.000 0.914 186 L HN -0.059 nan 8.230 nan 0.000 0.441 187 R N -1.396 119.325 120.500 0.368 0.000 2.123 187 R HA 0.012 4.351 4.340 -0.002 0.000 0.209 187 R C 2.238 178.609 176.300 0.118 0.000 1.078 187 R CA 1.499 57.678 56.100 0.130 0.000 1.028 187 R CB -0.557 29.694 30.300 -0.082 0.000 0.939 187 R HN 0.457 nan 8.270 nan 0.000 0.463 188 T N -2.435 112.195 114.554 0.127 0.000 3.023 188 T HA 0.081 4.430 4.350 -0.002 0.000 0.266 188 T C 1.001 175.779 174.700 0.130 0.000 1.093 188 T CA 0.408 62.559 62.100 0.085 0.000 1.129 188 T CB -0.223 68.672 68.868 0.045 0.000 0.899 188 T HN 0.077 nan 8.240 nan 0.000 0.491 189 S N 2.036 117.875 115.700 0.232 0.000 2.510 189 S HA 0.257 4.726 4.470 -0.002 0.000 0.279 189 S C 1.476 176.238 174.600 0.270 0.000 1.284 189 S CA -0.134 58.236 58.200 0.283 0.000 1.059 189 S CB 0.520 64.027 63.200 0.512 0.000 0.901 189 S HN 0.577 nan 8.310 nan 0.000 0.491 190 S N 3.592 119.376 115.700 0.139 0.000 2.603 190 S HA -0.061 4.408 4.470 -0.002 0.000 0.229 190 S C 1.545 176.153 174.600 0.014 0.000 0.972 190 S CA 0.890 59.144 58.200 0.089 0.000 0.935 190 S CB -0.580 62.651 63.200 0.052 0.000 0.769 190 S HN 0.751 nan 8.310 nan 0.000 0.536 191 T N 1.658 116.154 114.554 -0.097 0.000 2.849 191 T HA 0.093 4.442 4.350 -0.002 0.000 0.270 191 T C -0.046 174.316 174.700 -0.563 0.000 1.066 191 T CA 0.940 62.785 62.100 -0.425 0.000 1.130 191 T CB -0.404 67.998 68.868 -0.777 0.000 0.864 191 T HN 0.514 nan 8.240 nan 0.000 0.481 192 F N 0.860 120.847 119.950 0.062 0.000 2.469 192 F HA 0.485 5.011 4.527 -0.002 0.000 0.332 192 F C 0.335 176.229 175.800 0.156 0.000 1.103 192 F CA -1.225 56.814 58.000 0.065 0.000 0.979 192 F CB 1.382 40.463 39.000 0.134 0.000 1.137 192 F HN -0.236 nan 8.300 nan 0.000 0.463 193 Q N 2.052 122.002 119.800 0.249 0.000 2.307 193 Q HA 0.269 4.608 4.340 -0.002 0.000 0.262 193 Q C -1.639 174.483 176.000 0.204 0.000 0.961 193 Q CA -0.787 55.153 55.803 0.228 0.000 0.882 193 Q CB 1.812 30.612 28.738 0.103 0.000 1.264 193 Q HN 0.562 nan 8.270 nan 0.000 0.446 194 W N 4.259 125.581 121.300 0.038 0.000 2.311 194 W HA 0.276 4.935 4.660 -0.002 0.000 0.317 194 W C 0.432 176.941 176.519 -0.017 0.000 1.065 194 W CA -0.350 57.000 57.345 0.009 0.000 1.364 194 W CB 0.418 29.852 29.460 -0.043 0.000 1.233 194 W HN 0.679 nan 8.180 nan 0.000 0.409 195 L N 3.651 124.919 121.223 0.074 0.000 2.209 195 L HA 0.042 4.380 4.340 -0.002 0.000 0.207 195 L C 0.785 177.682 176.870 0.046 0.000 1.094 195 L CA 0.505 55.369 54.840 0.039 0.000 0.790 195 L CB -0.216 41.834 42.059 -0.015 0.000 0.932 195 L HN 0.176 nan 8.230 nan 0.000 0.447 196 I N 2.385 122.989 120.570 0.055 0.000 2.301 196 I HA 0.237 4.406 4.170 -0.002 0.000 0.292 196 I C -1.984 174.199 176.117 0.111 0.000 1.046 196 I CA -2.464 58.874 61.300 0.064 0.000 1.282 196 I CB 0.349 38.376 38.000 0.044 0.000 1.409 196 I HN -0.116 nan 8.210 nan 0.000 0.484 197 P HA 0.223 nan 4.420 nan 0.000 0.278 197 P C 0.012 177.316 177.300 0.006 0.000 1.266 197 P CA -0.309 62.803 63.100 0.021 0.000 0.807 197 P CB 1.440 33.138 31.700 -0.004 0.000 1.094 198 D N -0.368 119.993 120.400 -0.065 0.000 2.310 198 D HA -0.106 4.532 4.640 -0.002 0.000 0.212 198 D C 1.702 178.000 176.300 -0.003 0.000 0.965 198 D CA 1.366 55.342 54.000 -0.040 0.000 0.879 198 D CB -0.345 40.383 40.800 -0.120 0.000 0.921 198 D HN 0.420 nan 8.370 nan 0.000 0.510 199 S N -0.193 115.497 115.700 -0.016 0.000 2.527 199 S HA 0.200 4.669 4.470 -0.002 0.000 0.222 199 S C 1.166 175.764 174.600 -0.005 0.000 0.985 199 S CA -0.117 58.076 58.200 -0.013 0.000 0.921 199 S CB 0.032 63.220 63.200 -0.019 0.000 0.772 199 S HN 0.204 nan 8.310 nan 0.000 0.529 200 A N 1.955 124.780 122.820 0.010 0.000 2.462 200 A HA 0.403 4.721 4.320 -0.002 0.000 0.243 200 A C -0.060 177.532 177.584 0.012 0.000 1.076 200 A CA -0.231 51.818 52.037 0.019 0.000 0.773 200 A CB 0.001 19.024 19.000 0.038 0.000 1.010 200 A HN 0.327 nan 8.150 nan 0.000 0.493 201 D N 1.389 121.801 120.400 0.021 0.000 2.359 201 D HA 0.328 4.967 4.640 -0.002 0.000 0.230 201 D C 1.015 177.368 176.300 0.087 0.000 1.118 201 D CA 0.424 54.430 54.000 0.010 0.000 0.844 201 D CB 0.761 41.574 40.800 0.021 0.000 1.059 201 D HN 0.459 nan 8.370 nan 0.000 0.493 202 T N -0.206 114.361 114.554 0.021 0.000 3.134 202 T HA 0.152 4.501 4.350 -0.002 0.000 0.260 202 T C 0.585 175.180 174.700 -0.174 0.000 1.027 202 T CA -0.306 61.846 62.100 0.086 0.000 0.913 202 T CB -0.370 68.594 68.868 0.160 0.000 1.046 202 T HN 0.331 nan 8.240 nan 0.000 0.553 203 T N -0.860 113.463 114.554 -0.386 0.000 2.837 203 T HA 0.738 5.087 4.350 -0.002 0.000 0.285 203 T C 1.339 175.458 174.700 -0.969 0.000 0.984 203 T CA -0.337 61.412 62.100 -0.585 0.000 1.049 203 T CB 1.676 70.311 68.868 -0.388 0.000 0.947 203 T HN 0.133 nan 8.240 nan 0.000 0.472 204 A N 2.870 125.111 122.820 -0.965 0.000 2.167 204 A HA 0.226 4.545 4.320 -0.002 0.000 0.214 204 A C 1.608 179.007 177.584 -0.308 0.000 1.151 204 A CA 0.756 52.326 52.037 -0.779 0.000 0.735 204 A CB -0.981 17.789 19.000 -0.384 0.000 0.802 204 A HN 1.058 nan 8.150 nan 0.000 0.467 205 T N -2.705 111.697 114.554 -0.252 0.000 2.771 205 T HA 0.293 4.642 4.350 -0.002 0.000 0.290 205 T C 1.220 175.851 174.700 -0.114 0.000 1.005 205 T CA 0.301 62.325 62.100 -0.127 0.000 0.944 205 T CB 0.828 69.645 68.868 -0.086 0.000 1.147 205 T HN 0.503 nan 8.240 nan 0.000 0.534 206 S N -0.778 114.881 115.700 -0.068 0.000 2.603 206 S HA 0.064 4.533 4.470 -0.002 0.000 0.229 206 S C 1.091 175.652 174.600 -0.065 0.000 0.972 206 S CA 0.140 58.306 58.200 -0.056 0.000 0.935 206 S CB -1.435 61.745 63.200 -0.034 0.000 0.769 206 S HN 1.114 nan 8.310 nan 0.000 0.536 207 T N 1.038 115.542 114.554 -0.082 0.000 2.898 207 T HA 0.301 4.650 4.350 -0.002 0.000 0.301 207 T C -0.263 174.356 174.700 -0.136 0.000 1.049 207 T CA -0.669 61.371 62.100 -0.099 0.000 1.095 207 T CB 0.572 69.379 68.868 -0.102 0.000 0.976 207 T HN 0.229 nan 8.240 nan 0.000 0.539 208 N N 1.361 119.982 118.700 -0.131 0.000 2.707 208 N HA 0.369 5.108 4.740 -0.002 0.000 0.235 208 N C -1.708 173.694 175.510 -0.181 0.000 1.028 208 N CA -0.669 52.304 53.050 -0.128 0.000 0.906 208 N CB -0.223 38.218 38.487 -0.077 0.000 1.131 208 N HN 0.742 nan 8.380 nan 0.000 0.509 209 c N 1.863 120.290 118.600 -0.288 0.000 2.608 209 c HA 0.709 5.278 4.570 -0.002 0.000 0.325 209 c C 0.525 174.421 174.090 -0.324 0.000 1.147 209 c CA -1.163 54.901 56.329 -0.443 0.000 1.359 209 c CB 0.848 42.683 42.510 -1.125 0.000 1.912 209 c HN 0.754 nan 8.230 nan 0.000 0.466 210 A N 1.981 124.738 122.820 -0.106 0.000 3.091 210 A HA 0.382 4.701 4.320 -0.002 0.000 0.264 210 A C 0.407 178.136 177.584 0.242 0.000 1.673 210 A CA 0.056 52.134 52.037 0.068 0.000 1.362 210 A CB -0.447 18.625 19.000 0.121 0.000 1.137 210 A HN 0.889 nan 8.150 nan 0.000 0.617 211 Y N 0.339 120.765 120.300 0.210 0.000 2.263 211 Y HA -0.036 4.513 4.550 -0.002 0.000 0.292 211 Y C 0.358 176.411 175.900 0.255 0.000 1.130 211 Y CA 0.148 58.416 58.100 0.279 0.000 1.179 211 Y CB -0.274 38.372 38.460 0.311 0.000 0.998 211 Y HN 0.508 nan 8.280 nan 0.000 0.532 212 D N 0.379 120.986 120.400 0.345 0.000 2.177 212 D HA 0.434 5.073 4.640 -0.002 0.000 0.247 212 D C -0.106 176.182 176.300 -0.019 0.000 1.063 212 D CA -0.319 53.766 54.000 0.141 0.000 0.867 212 D CB 1.034 41.942 40.800 0.179 0.000 1.168 212 D HN -0.191 nan 8.370 nan 0.000 0.445 213 R N 1.477 121.780 120.500 -0.329 0.000 2.774 213 R HA 0.631 4.970 4.340 -0.002 0.000 0.272 213 R C -1.105 174.894 176.300 -0.502 0.000 1.000 213 R CA -0.784 55.074 56.100 -0.404 0.000 0.906 213 R CB 1.541 31.521 30.300 -0.534 0.000 1.227 213 R HN 0.479 nan 8.270 nan 0.000 0.468 214 I N 1.249 121.619 120.570 -0.333 0.000 2.478 214 I HA 0.386 4.555 4.170 -0.002 0.000 0.287 214 I C -0.688 175.246 176.117 -0.305 0.000 1.042 214 I CA -0.976 60.163 61.300 -0.268 0.000 1.067 214 I CB 2.377 40.287 38.000 -0.150 0.000 1.233 214 I HN 0.041 nan 8.210 nan 0.000 0.431 215 V N 6.559 126.273 119.914 -0.333 0.000 2.540 215 V HA 0.511 4.630 4.120 -0.002 0.000 0.302 215 V C -0.264 175.752 176.094 -0.130 0.000 1.035 215 V CA -0.777 61.280 62.300 -0.404 0.000 0.873 215 V CB 2.201 33.599 31.823 -0.708 0.000 0.992 215 V HN 0.495 nan 8.190 nan 0.000 0.428 216 V N 1.833 121.719 119.914 -0.046 0.000 2.495 216 V HA 1.036 5.155 4.120 -0.002 0.000 0.298 216 V C -0.012 176.114 176.094 0.052 0.000 1.031 216 V CA -0.647 61.663 62.300 0.017 0.000 0.871 216 V CB 1.390 33.199 31.823 -0.023 0.000 0.988 216 V HN 1.077 nan 8.190 nan 0.000 0.432 217 A N 3.021 125.870 122.820 0.048 0.000 2.356 217 A HA 1.059 5.378 4.320 -0.002 0.000 0.323 217 A C 0.420 178.008 177.584 0.007 0.000 1.119 217 A CA -0.387 51.594 52.037 -0.093 0.000 0.790 217 A CB 1.241 20.012 19.000 -0.382 0.000 1.273 217 A HN 2.859 nan 8.150 nan 0.000 0.452 218 G N 0.062 108.849 108.800 -0.022 0.000 3.055 218 G HA2 0.201 4.160 3.960 -0.002 0.000 0.686 218 G HA3 0.201 4.160 3.960 -0.002 0.000 0.686 218 G C 0.456 175.365 174.900 0.015 0.000 1.087 218 G CA 0.386 45.509 45.100 0.038 0.000 0.779 218 G HN 1.981 nan 8.290 nan 0.000 0.599 219 S N 1.582 117.291 115.700 0.014 0.000 2.395 219 S HA 0.003 4.472 4.470 -0.002 0.000 0.225 219 S C 2.356 176.959 174.600 0.005 0.000 1.027 219 S CA 1.567 59.770 58.200 0.004 0.000 0.965 219 S CB -0.114 63.089 63.200 0.005 0.000 0.812 219 S HN 1.105 nan 8.310 nan 0.000 0.482 220 L N 1.364 122.597 121.223 0.017 0.000 1.990 220 L HA 0.013 4.352 4.340 -0.002 0.000 0.213 220 L C 2.384 179.250 176.870 -0.007 0.000 1.072 220 L CA 1.579 56.427 54.840 0.014 0.000 0.755 220 L CB -1.194 40.886 42.059 0.035 0.000 0.889 220 L HN 0.426 nan 8.230 nan 0.000 0.432 221 L N -0.872 120.347 121.223 -0.007 0.000 2.046 221 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 221 L C 2.478 179.308 176.870 -0.066 0.000 1.077 221 L CA 1.676 56.480 54.840 -0.060 0.000 0.747 221 L CB -0.678 41.355 42.059 -0.043 0.000 0.896 221 L HN 0.403 nan 8.230 nan 0.000 0.432 222 Q N -0.730 119.050 119.800 -0.034 0.000 2.084 222 Q HA -0.195 4.144 4.340 -0.002 0.000 0.202 222 Q C 2.279 178.260 176.000 -0.031 0.000 0.978 222 Q CA 2.004 57.789 55.803 -0.030 0.000 0.844 222 Q CB -0.339 28.390 28.738 -0.015 0.000 0.898 222 Q HN 0.759 nan 8.270 nan 0.000 0.426 223 S N -0.482 115.203 115.700 -0.025 0.000 2.474 223 S HA -0.048 4.421 4.470 -0.002 0.000 0.235 223 S C 1.815 176.395 174.600 -0.034 0.000 0.997 223 S CA 1.132 59.319 58.200 -0.023 0.000 0.949 223 S CB -0.004 63.189 63.200 -0.013 0.000 0.766 223 S HN 0.129 nan 8.310 nan 0.000 0.517 224 S N 0.789 116.456 115.700 -0.054 0.000 2.470 224 S HA 0.221 4.689 4.470 -0.002 0.000 0.225 224 S C 0.571 175.123 174.600 -0.079 0.000 1.006 224 S CA 0.024 58.181 58.200 -0.072 0.000 0.934 224 S CB -0.165 62.971 63.200 -0.107 0.000 0.778 224 S HN 0.421 nan 8.310 nan 0.000 0.517 225 V N 3.244 123.112 119.914 -0.076 0.000 2.599 225 V HA 0.043 4.162 4.120 -0.002 0.000 0.300 225 V C 0.319 176.384 176.094 -0.047 0.000 1.034 225 V CA -0.186 62.072 62.300 -0.070 0.000 1.115 225 V CB 0.671 32.459 31.823 -0.059 0.000 0.934 225 V HN 0.102 nan 8.190 nan 0.000 0.485 226 V N 8.721 128.609 119.914 -0.044 0.000 2.439 226 V HA 0.140 4.259 4.120 -0.002 0.000 0.271 226 V C -1.917 174.164 176.094 -0.022 0.000 1.040 226 V CA -1.321 60.961 62.300 -0.030 0.000 1.002 226 V CB 0.757 32.563 31.823 -0.027 0.000 1.000 226 V HN 0.807 nan 8.190 nan 0.000 0.477 227 P HA 0.171 nan 4.420 nan 0.000 0.264 227 P C 1.027 178.321 177.300 -0.010 0.000 1.193 227 P CA 1.275 64.367 63.100 -0.012 0.000 0.763 227 P CB 0.571 32.265 31.700 -0.010 0.000 0.810 228 G N 2.589 111.385 108.800 -0.007 0.000 2.184 228 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.264 228 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.264 228 G C 1.277 176.175 174.900 -0.003 0.000 0.975 228 G CA 0.704 45.801 45.100 -0.005 0.000 0.642 228 G HN 0.616 nan 8.290 nan 0.000 0.536 229 S N -0.234 115.463 115.700 -0.006 0.000 2.428 229 S HA 0.525 4.994 4.470 -0.002 0.000 0.230 229 S C 1.471 176.072 174.600 0.001 0.000 1.014 229 S CA 1.372 59.570 58.200 -0.004 0.000 0.957 229 S CB 0.050 63.243 63.200 -0.012 0.000 0.784 229 S HN 1.922 nan 8.310 nan 0.000 0.499 230 A N 1.461 124.279 122.820 -0.004 0.000 2.396 230 A HA 0.767 5.086 4.320 -0.002 0.000 0.279 230 A C 0.270 177.860 177.584 0.009 0.000 1.165 230 A CA 0.084 52.119 52.037 -0.004 0.000 0.824 230 A CB -0.306 18.687 19.000 -0.012 0.000 1.100 230 A HN 1.226 nan 8.150 nan 0.000 0.516 231 A N 4.063 126.896 122.820 0.021 0.000 2.566 231 A HA 0.822 5.141 4.320 -0.002 0.000 0.290 231 A C -3.302 174.315 177.584 0.055 0.000 1.071 231 A CA -1.309 50.746 52.037 0.031 0.000 0.658 231 A CB 0.689 19.704 19.000 0.025 0.000 1.285 231 A HN 0.503 nan 8.150 nan 0.000 0.427 232 P HA 0.401 nan 4.420 nan 0.000 0.272 232 P C -0.941 176.401 177.300 0.070 0.000 1.223 232 P CA 0.070 63.225 63.100 0.091 0.000 0.784 232 P CB 0.239 32.005 31.700 0.111 0.000 0.923 233 F N 2.265 122.163 119.950 -0.087 0.000 2.308 233 F HA 0.242 4.768 4.527 -0.002 0.000 0.370 233 F C 0.006 175.558 175.800 -0.414 0.000 1.100 233 F CA -1.303 56.599 58.000 -0.162 0.000 1.108 233 F CB -0.043 38.942 39.000 -0.026 0.000 1.293 233 F HN 0.111 nan 8.300 nan 0.000 0.478 234 D N 6.382 126.140 120.400 -1.070 0.000 2.398 234 D HA -0.041 4.598 4.640 -0.002 0.000 0.250 234 D C 1.036 176.477 176.300 -1.432 0.000 1.287 234 D CA -0.189 52.860 54.000 -1.585 0.000 0.992 234 D CB -0.224 39.890 40.800 -1.144 0.000 1.071 234 D HN 0.472 nan 8.370 nan 0.000 0.514 235 F N 2.021 121.254 119.950 -1.195 0.000 2.502 235 F HA -0.011 4.515 4.527 -0.002 0.000 0.298 235 F C 2.021 177.463 175.800 -0.595 0.000 1.111 235 F CA 0.245 57.602 58.000 -1.072 0.000 1.445 235 F CB -0.645 38.033 39.000 -0.537 0.000 1.081 235 F HN 0.340 nan 8.300 nan 0.000 0.558 236 Q N 1.365 120.822 119.800 -0.573 0.000 2.046 236 Q HA -0.110 4.229 4.340 -0.002 0.000 0.200 236 Q C 2.370 178.225 176.000 -0.242 0.000 0.975 236 Q CA 1.722 57.375 55.803 -0.251 0.000 0.836 236 Q CB -0.343 28.267 28.738 -0.214 0.000 0.896 236 Q HN 0.485 nan 8.270 nan 0.000 0.428 237 A N 0.932 123.532 122.820 -0.366 0.000 1.855 237 A HA -0.084 4.235 4.320 -0.002 0.000 0.215 237 A C 2.365 179.798 177.584 -0.252 0.000 1.191 237 A CA 1.677 53.549 52.037 -0.274 0.000 0.613 237 A CB -1.229 17.590 19.000 -0.302 0.000 0.829 237 A HN 0.576 nan 8.150 nan 0.000 0.442 238 A N -1.400 121.154 122.820 -0.442 0.000 1.927 238 A HA -0.159 4.159 4.320 -0.002 0.000 0.220 238 A C 1.792 179.326 177.584 -0.084 0.000 1.185 238 A CA 1.952 53.761 52.037 -0.381 0.000 0.639 238 A CB -0.710 17.812 19.000 -0.797 0.000 0.820 238 A HN 0.631 nan 8.150 nan 0.000 0.451 239 Y N -1.110 119.195 120.300 0.008 0.000 2.507 239 Y HA 0.414 4.963 4.550 -0.002 0.000 0.254 239 Y C 1.629 177.557 175.900 0.046 0.000 1.171 239 Y CA -0.815 57.332 58.100 0.078 0.000 1.238 239 Y CB -0.700 37.833 38.460 0.123 0.000 1.148 239 Y HN 0.429 nan 8.280 nan 0.000 0.525 240 G N 1.445 110.313 108.800 0.113 0.000 2.338 240 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.296 240 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.296 240 G C -0.111 174.831 174.900 0.070 0.000 1.040 240 G CA 0.116 45.256 45.100 0.066 0.000 1.004 240 G HN 0.299 nan 8.290 nan 0.000 0.509 241 L N 0.406 121.659 121.223 0.050 0.000 2.399 241 L HA 0.569 4.908 4.340 -0.002 0.000 0.265 241 L C 1.477 178.360 176.870 0.022 0.000 1.089 241 L CA -0.390 54.471 54.840 0.036 0.000 0.802 241 L CB 1.304 43.370 42.059 0.012 0.000 1.180 241 L HN 0.464 nan 8.230 nan 0.000 0.454 242 S N -0.118 115.601 115.700 0.031 0.000 2.600 242 S HA 0.013 4.482 4.470 -0.002 0.000 0.265 242 S C 0.640 175.256 174.600 0.026 0.000 1.325 242 S CA -0.416 57.800 58.200 0.027 0.000 1.002 242 S CB 0.890 64.112 63.200 0.036 0.000 0.921 242 S HN 0.692 nan 8.310 nan 0.000 0.554 243 N N 0.822 119.534 118.700 0.020 0.000 2.188 243 N HA -0.108 4.631 4.740 -0.002 0.000 0.184 243 N C 1.432 176.969 175.510 0.044 0.000 1.018 243 N CA 1.561 54.624 53.050 0.022 0.000 0.858 243 N CB -0.338 38.154 38.487 0.008 0.000 0.989 243 N HN 0.740 nan 8.380 nan 0.000 0.426 244 E N -0.377 119.849 120.200 0.044 0.000 2.077 244 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 244 E C 1.752 178.396 176.600 0.074 0.000 0.989 244 E CA 1.124 57.556 56.400 0.055 0.000 0.800 244 E CB -0.241 29.486 29.700 0.047 0.000 0.746 244 E HN 0.379 nan 8.360 nan 0.000 0.452 245 M N 0.606 120.249 119.600 0.071 0.000 2.175 245 M HA -0.017 4.462 4.480 -0.002 0.000 0.264 245 M C 2.000 178.365 176.300 0.109 0.000 1.063 245 M CA 1.673 57.020 55.300 0.079 0.000 1.119 245 M CB -0.419 32.215 32.600 0.056 0.000 1.377 245 M HN 0.102 nan 8.290 nan 0.000 0.415 246 A N 0.134 123.037 122.820 0.139 0.000 1.883 246 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 246 A C 2.192 179.978 177.584 0.338 0.000 1.186 246 A CA 1.974 54.195 52.037 0.307 0.000 0.624 246 A CB -1.214 17.886 19.000 0.165 0.000 0.822 246 A HN 0.586 nan 8.150 nan 0.000 0.444 247 L N -1.083 120.253 121.223 0.188 0.000 2.217 247 L HA -0.118 4.221 4.340 -0.002 0.000 0.211 247 L C 2.940 179.908 176.870 0.165 0.000 1.107 247 L CA 0.733 55.670 54.840 0.163 0.000 0.783 247 L CB -0.442 41.673 42.059 0.094 0.000 0.919 247 L HN 0.464 nan 8.230 nan 0.000 0.442 248 A N 0.093 123.002 122.820 0.149 0.000 2.014 248 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 248 A C 2.147 179.815 177.584 0.141 0.000 1.163 248 A CA 1.085 53.197 52.037 0.126 0.000 0.652 248 A CB -0.340 18.726 19.000 0.111 0.000 0.808 248 A HN 0.342 nan 8.150 nan 0.000 0.449 249 I N -2.043 118.634 120.570 0.178 0.000 2.235 249 I HA 0.016 4.185 4.170 -0.002 0.000 0.241 249 I C 1.128 177.355 176.117 0.184 0.000 1.085 249 I CA 1.103 62.490 61.300 0.145 0.000 1.378 249 I CB 0.094 38.101 38.000 0.012 0.000 1.076 249 I HN 0.319 nan 8.210 nan 0.000 0.415 250 S N -0.639 115.261 115.700 0.333 0.000 2.595 250 S HA 0.113 4.582 4.470 -0.002 0.000 0.270 250 S C -0.967 173.847 174.600 0.357 0.000 1.145 250 S CA -0.586 57.816 58.200 0.336 0.000 0.825 250 S CB 1.145 64.596 63.200 0.419 0.000 1.107 250 S HN 0.378 nan 8.310 nan 0.000 0.461 251 D N 0.482 121.046 120.400 0.274 0.000 2.339 251 D HA 0.127 4.766 4.640 -0.002 0.000 0.217 251 D C 0.221 176.516 176.300 -0.008 0.000 1.050 251 D CA 0.452 54.528 54.000 0.127 0.000 0.856 251 D CB -0.228 40.629 40.800 0.095 0.000 0.922 251 D HN 0.537 nan 8.370 nan 0.000 0.518 252 H N -0.609 118.552 119.070 0.150 0.000 2.679 252 H HA 0.267 4.822 4.556 -0.002 0.000 0.367 252 H C -0.645 174.859 175.328 0.294 0.000 1.162 252 H CA -0.714 55.402 56.048 0.114 0.000 1.181 252 H CB 1.334 31.231 29.762 0.226 0.000 1.693 252 H HN -0.112 nan 8.280 nan 0.000 0.538 253 Y N 0.579 121.078 120.300 0.331 0.000 2.335 253 Y HA 0.211 4.760 4.550 -0.002 0.000 0.323 253 Y C -1.936 174.079 175.900 0.193 0.000 1.224 253 Y CA -3.010 55.215 58.100 0.208 0.000 1.241 253 Y CB -0.004 38.430 38.460 -0.043 0.000 1.235 253 Y HN 0.401 nan 8.280 nan 0.000 0.492 254 P HA 0.062 nan 4.420 nan 0.000 0.268 254 P C -0.942 176.427 177.300 0.114 0.000 1.208 254 P CA -0.138 62.960 63.100 -0.003 0.000 0.777 254 P CB 0.455 32.043 31.700 -0.187 0.000 0.875 255 V N -0.505 119.438 119.914 0.049 0.000 2.483 255 V HA 0.706 4.825 4.120 -0.002 0.000 0.295 255 V C -0.179 175.874 176.094 -0.067 0.000 1.035 255 V CA -0.777 61.536 62.300 0.022 0.000 0.896 255 V CB 1.359 33.187 31.823 0.009 0.000 0.986 255 V HN 0.676 nan 8.190 nan 0.000 0.447 256 E N 3.084 123.263 120.200 -0.036 0.000 2.392 256 E HA 0.881 5.230 4.350 -0.002 0.000 0.269 256 E C -1.621 174.961 176.600 -0.030 0.000 0.924 256 E CA -1.096 55.259 56.400 -0.075 0.000 0.784 256 E CB 2.816 32.534 29.700 0.030 0.000 1.292 256 E HN 0.737 nan 8.360 nan 0.000 0.447 257 V N 0.285 120.179 119.914 -0.032 0.000 3.120 257 V HA 0.504 4.623 4.120 -0.002 0.000 0.303 257 V C -1.579 174.501 176.094 -0.023 0.000 1.238 257 V CA -0.277 62.005 62.300 -0.030 0.000 1.008 257 V CB 2.648 34.435 31.823 -0.059 0.000 1.064 257 V HN 0.914 nan 8.190 nan 0.000 0.434 258 T N 6.279 120.816 114.554 -0.028 0.000 2.829 258 T HA 0.665 5.013 4.350 -0.002 0.000 0.280 258 T C -0.709 173.953 174.700 -0.063 0.000 0.999 258 T CA -0.352 61.729 62.100 -0.031 0.000 0.983 258 T CB 1.195 70.053 68.868 -0.018 0.000 0.968 258 T HN 0.567 nan 8.240 nan 0.000 0.446 259 L N 3.135 124.308 121.223 -0.082 0.000 2.334 259 L HA 0.662 5.001 4.340 -0.002 0.000 0.276 259 L C 0.890 177.714 176.870 -0.077 0.000 1.014 259 L CA -0.947 53.828 54.840 -0.107 0.000 0.815 259 L CB 1.839 43.791 42.059 -0.179 0.000 1.268 259 L HN 0.760 nan 8.230 nan 0.000 0.428 260 T N 0.000 114.513 114.554 -0.068 0.000 3.816 260 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 260 T CA 0.000 62.069 62.100 -0.051 0.000 1.349 260 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658