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 3bes_1_R DATA FIRST_RESID 17 DATA SEQUENCE TITSYKFESV NFDSKIEWTG NGLYNISLRN YGIKTWQTMY TNVPEGTYDI DATA SEQUENCE SGFPNNDFVS FWVKFEQGDY KVDKYCTGLc IEVKIGPPTV TLTEYDDHIN DATA SEQUENCE LYIEHPYATR GSKKIPIYKR NDMcDIYLLY TANFTFGDSE EPVIYDIDDY DATA SEQUENCE DcTSTGcSID FATTEKVcVM AQGATEGLLD KITPWSSEVc LTPKKNVYTC DATA SEQUENCE AIRSKEDVPN FKEKMTRVIK RKFNKQSHSY LTKFLGSTSN DITTFLSMLD 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.637 174.700 -0.105 0.000 1.109 17 T CA 0.000 61.786 62.100 -0.524 0.000 1.349 17 T CB 0.000 68.671 68.868 -0.329 0.000 0.612 18 I N 4.114 124.658 120.570 -0.043 0.000 2.436 18 I HA 0.181 4.351 4.170 -0.001 0.000 0.289 18 I C 1.999 178.101 176.117 -0.024 0.000 1.083 18 I CA 0.237 61.456 61.300 -0.135 0.000 1.372 18 I CB 0.552 38.333 38.000 -0.366 0.000 1.408 18 I HN 0.930 nan 8.210 nan 0.000 0.516 19 T N 0.962 115.520 114.554 0.007 0.000 3.037 19 T HA 0.117 4.466 4.350 -0.001 0.000 0.251 19 T C 0.612 175.343 174.700 0.051 0.000 1.079 19 T CA 0.096 62.214 62.100 0.029 0.000 1.067 19 T CB 0.108 68.990 68.868 0.024 0.000 0.948 19 T HN 0.612 nan 8.240 nan 0.000 0.496 20 S N -0.221 115.526 115.700 0.078 0.000 2.535 20 S HA 0.629 5.098 4.470 -0.001 0.000 0.272 20 S C -1.759 172.972 174.600 0.219 0.000 1.149 20 S CA -1.031 57.239 58.200 0.116 0.000 0.888 20 S CB 1.972 65.215 63.200 0.073 0.000 1.110 20 S HN 0.425 nan 8.310 nan 0.000 0.463 21 Y N 1.328 121.680 120.300 0.086 0.000 2.482 21 Y HA 0.727 5.276 4.550 -0.001 0.000 0.334 21 Y C -1.410 174.589 175.900 0.165 0.000 1.091 21 Y CA -0.494 57.697 58.100 0.152 0.000 1.027 21 Y CB 1.643 40.169 38.460 0.109 0.000 1.306 21 Y HN 1.081 nan 8.280 nan 0.000 0.446 22 K N 6.277 126.340 120.400 -0.560 0.000 2.535 22 K HA 0.434 4.753 4.320 -0.001 0.000 0.251 22 K C -2.366 173.959 176.600 -0.459 0.000 0.942 22 K CA -0.655 55.395 56.287 -0.395 0.000 0.798 22 K CB 1.543 33.963 32.500 -0.133 0.000 1.267 22 K HN 0.584 nan 8.250 nan 0.000 0.434 23 F N 3.296 123.019 119.950 -0.377 0.000 2.443 23 F HA 0.529 5.055 4.527 -0.001 0.000 0.335 23 F C -0.799 174.975 175.800 -0.043 0.000 1.104 23 F CA -0.134 57.785 58.000 -0.136 0.000 1.013 23 F CB 1.332 40.364 39.000 0.053 0.000 1.136 23 F HN 0.424 nan 8.300 nan 0.000 0.470 24 E N 3.153 122.804 120.200 -0.915 0.000 2.343 24 E HA 0.329 4.678 4.350 -0.001 0.000 0.278 24 E C -1.613 174.519 176.600 -0.781 0.000 0.910 24 E CA -0.750 55.289 56.400 -0.602 0.000 0.757 24 E CB 2.046 31.566 29.700 -0.301 0.000 1.218 24 E HN 0.473 nan 8.360 nan 0.000 0.435 25 S N 1.227 116.670 115.700 -0.428 0.000 2.668 25 S HA 0.474 4.944 4.470 -0.001 0.000 0.277 25 S C -1.446 173.028 174.600 -0.211 0.000 1.170 25 S CA -0.505 57.522 58.200 -0.288 0.000 0.994 25 S CB 0.873 63.993 63.200 -0.133 0.000 1.051 25 S HN 0.184 nan 8.310 nan 0.000 0.484 26 V N 5.821 125.628 119.914 -0.179 0.000 2.409 26 V HA 0.493 4.612 4.120 -0.001 0.000 0.291 26 V C -0.148 175.855 176.094 -0.151 0.000 1.020 26 V CA -0.843 61.358 62.300 -0.165 0.000 0.848 26 V CB 1.345 33.094 31.823 -0.124 0.000 0.990 26 V HN 1.014 nan 8.190 nan 0.000 0.430 27 N N 4.447 123.023 118.700 -0.206 0.000 2.721 27 N HA -0.257 4.482 4.740 -0.001 0.000 0.249 27 N C 0.178 175.729 175.510 0.069 0.000 1.072 27 N CA 1.158 54.146 53.050 -0.104 0.000 0.710 27 N CB -1.158 37.300 38.487 -0.050 0.000 0.993 27 N HN 0.838 nan 8.380 nan 0.000 0.547 28 F N -2.960 116.984 119.950 -0.011 0.000 2.953 28 F HA -0.261 4.265 4.527 -0.001 0.000 0.292 28 F C 0.589 176.395 175.800 0.010 0.000 0.747 28 F CA 0.860 58.862 58.000 0.005 0.000 1.222 28 F CB -1.506 37.497 39.000 0.006 0.000 1.457 28 F HN 0.162 nan 8.300 nan 0.000 0.383 29 D N 1.308 121.759 120.400 0.087 0.000 2.456 29 D HA 0.403 5.042 4.640 -0.001 0.000 0.219 29 D C -0.168 176.131 176.300 -0.001 0.000 1.126 29 D CA 0.175 54.212 54.000 0.063 0.000 0.890 29 D CB 0.591 41.411 40.800 0.033 0.000 1.025 29 D HN 0.087 nan 8.370 nan 0.000 0.511 30 S N 3.428 119.152 115.700 0.041 0.000 2.537 30 S HA 0.467 4.937 4.470 -0.001 0.000 0.275 30 S C -0.002 174.577 174.600 -0.034 0.000 1.272 30 S CA -0.630 57.539 58.200 -0.052 0.000 1.050 30 S CB 1.164 64.479 63.200 0.192 0.000 0.961 30 S HN 0.342 nan 8.310 nan 0.000 0.496 31 K N 1.917 122.182 120.400 -0.225 0.000 2.477 31 K HA 0.606 4.925 4.320 -0.001 0.000 0.255 31 K C -0.913 175.649 176.600 -0.064 0.000 0.952 31 K CA -0.711 55.544 56.287 -0.052 0.000 0.826 31 K CB 1.968 34.432 32.500 -0.060 0.000 1.331 31 K HN 0.665 nan 8.250 nan 0.000 0.437 32 I N -1.643 119.038 120.570 0.185 0.000 2.509 32 I HA 0.526 4.696 4.170 -0.001 0.000 0.293 32 I C -0.886 175.418 176.117 0.311 0.000 1.020 32 I CA -0.607 60.851 61.300 0.263 0.000 1.088 32 I CB 2.043 40.380 38.000 0.561 0.000 1.267 32 I HN 0.579 nan 8.210 nan 0.000 0.430 33 E N 7.407 127.709 120.200 0.171 0.000 2.199 33 E HA 0.488 4.837 4.350 -0.001 0.000 0.265 33 E C -1.877 174.873 176.600 0.250 0.000 0.882 33 E CA -0.725 55.754 56.400 0.132 0.000 0.759 33 E CB 1.574 31.265 29.700 -0.016 0.000 1.148 33 E HN 0.728 nan 8.360 nan 0.000 0.412 34 W N 2.092 123.442 121.300 0.083 0.000 3.074 34 W HA 0.555 5.214 4.660 -0.001 0.000 0.332 34 W C -1.550 174.962 176.519 -0.011 0.000 1.253 34 W CA -0.915 56.457 57.345 0.045 0.000 1.180 34 W CB 0.492 29.992 29.460 0.065 0.000 1.445 34 W HN 0.460 nan 8.180 nan 0.000 0.573 35 T N -0.477 114.146 114.554 0.115 0.000 2.906 35 T HA 0.865 5.214 4.350 -0.001 0.000 0.295 35 T C -0.344 174.420 174.700 0.107 0.000 1.061 35 T CA -0.233 61.847 62.100 -0.034 0.000 1.000 35 T CB 2.072 70.920 68.868 -0.032 0.000 1.103 35 T HN 1.537 nan 8.240 nan 0.000 0.486 36 G N 0.997 109.847 108.800 0.083 0.000 2.384 36 G HA2 0.369 4.328 3.960 -0.001 0.000 0.300 36 G HA3 0.369 4.328 3.960 -0.001 0.000 0.300 36 G C -1.804 173.259 174.900 0.272 0.000 1.582 36 G CA -1.201 44.001 45.100 0.169 0.000 0.875 36 G HN 0.915 nan 8.290 nan 0.000 0.628 37 N N 0.272 119.127 118.700 0.259 0.000 2.499 37 N HA 0.583 5.322 4.740 -0.001 0.000 0.281 37 N C 0.706 176.358 175.510 0.237 0.000 1.098 37 N CA 0.696 53.862 53.050 0.193 0.000 0.979 37 N CB 1.599 40.134 38.487 0.081 0.000 1.121 37 N HN 1.552 nan 8.380 nan 0.000 0.466 38 G N 0.534 109.431 108.800 0.163 0.000 2.627 38 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.214 38 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.214 38 G C -0.950 174.043 174.900 0.154 0.000 1.331 38 G CA -0.857 44.281 45.100 0.062 0.000 0.891 38 G HN 0.393 nan 8.290 nan 0.000 0.539 39 L N -0.453 120.761 121.223 -0.014 0.000 2.344 39 L HA 0.820 5.159 4.340 -0.001 0.000 0.272 39 L C -0.279 176.540 176.870 -0.084 0.000 1.035 39 L CA -0.920 53.993 54.840 0.122 0.000 0.807 39 L CB 1.673 43.781 42.059 0.082 0.000 1.237 39 L HN 0.642 nan 8.230 nan 0.000 0.442 40 Y N -0.483 119.935 120.300 0.197 0.000 2.588 40 Y HA 0.364 4.913 4.550 -0.001 0.000 0.343 40 Y C -0.313 175.617 175.900 0.051 0.000 1.065 40 Y CA -1.150 57.025 58.100 0.125 0.000 1.038 40 Y CB 1.863 40.394 38.460 0.118 0.000 1.297 40 Y HN 0.440 nan 8.280 nan 0.000 0.467 41 N N 2.295 121.087 118.700 0.153 0.000 2.421 41 N HA 0.515 5.254 4.740 -0.001 0.000 0.285 41 N C -1.223 174.236 175.510 -0.085 0.000 1.027 41 N CA -0.287 52.779 53.050 0.028 0.000 0.918 41 N CB 1.371 39.848 38.487 -0.016 0.000 1.152 41 N HN 0.510 nan 8.380 nan 0.000 0.485 42 I N 1.016 121.494 120.570 -0.153 0.000 2.406 42 I HA 0.344 4.514 4.170 -0.001 0.000 0.290 42 I C 0.180 176.135 176.117 -0.270 0.000 0.999 42 I CA -0.604 60.480 61.300 -0.361 0.000 1.124 42 I CB 1.478 39.229 38.000 -0.414 0.000 1.289 42 I HN 0.424 nan 8.210 nan 0.000 0.441 43 S N 6.660 122.205 115.700 -0.258 0.000 2.627 43 S HA 0.851 5.321 4.470 -0.001 0.000 0.283 43 S C -1.036 173.628 174.600 0.107 0.000 1.127 43 S CA -0.859 57.290 58.200 -0.086 0.000 0.863 43 S CB 2.620 65.822 63.200 0.004 0.000 1.121 43 S HN 0.619 nan 8.310 nan 0.000 0.479 44 L N 0.779 122.128 121.223 0.210 0.000 2.431 44 L HA 0.731 5.070 4.340 -0.001 0.000 0.266 44 L C -0.890 176.073 176.870 0.155 0.000 0.978 44 L CA -0.679 54.321 54.840 0.266 0.000 0.822 44 L CB 2.001 44.131 42.059 0.118 0.000 1.310 44 L HN 0.960 nan 8.230 nan 0.000 0.409 45 R N 3.118 123.582 120.500 -0.060 0.000 2.534 45 R HA 0.489 4.829 4.340 -0.001 0.000 0.301 45 R C -1.256 175.070 176.300 0.044 0.000 0.961 45 R CA -0.529 55.328 56.100 -0.405 0.000 0.871 45 R CB 1.485 30.893 30.300 -1.488 0.000 1.170 45 R HN 0.757 nan 8.270 nan 0.000 0.446 46 N N 1.862 120.584 118.700 0.037 0.000 2.443 46 N HA 0.108 4.847 4.740 -0.001 0.000 0.295 46 N C -1.333 174.308 175.510 0.218 0.000 1.076 46 N CA -0.540 52.609 53.050 0.165 0.000 0.919 46 N CB 0.918 39.456 38.487 0.084 0.000 1.176 46 N HN 0.433 nan 8.380 nan 0.000 0.487 47 Y N 1.564 122.019 120.300 0.258 0.000 2.811 47 Y HA 0.127 4.676 4.550 -0.001 0.000 0.334 47 Y C 1.523 177.492 175.900 0.115 0.000 1.247 47 Y CA 1.646 59.911 58.100 0.275 0.000 1.526 47 Y CB 0.026 38.626 38.460 0.233 0.000 1.284 47 Y HN 0.815 nan 8.280 nan 0.000 0.586 48 G N 5.001 113.400 108.800 -0.668 0.000 2.199 48 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.254 48 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.254 48 G C -0.386 174.385 174.900 -0.214 0.000 0.982 48 G CA 0.096 44.925 45.100 -0.451 0.000 0.632 48 G HN 0.577 nan 8.290 nan 0.000 0.529 49 I N 1.507 121.974 120.570 -0.171 0.000 2.406 49 I HA 0.275 4.444 4.170 -0.001 0.000 0.290 49 I C 1.470 177.480 176.117 -0.178 0.000 0.999 49 I CA -0.553 60.669 61.300 -0.130 0.000 1.124 49 I CB 1.372 39.322 38.000 -0.084 0.000 1.289 49 I HN 0.317 nan 8.210 nan 0.000 0.441 50 K N 3.233 123.546 120.400 -0.145 0.000 2.057 50 K HA -0.054 4.266 4.320 -0.001 0.000 0.206 50 K C 0.713 177.221 176.600 -0.155 0.000 1.050 50 K CA 0.912 57.112 56.287 -0.146 0.000 0.935 50 K CB -0.494 31.955 32.500 -0.085 0.000 0.715 50 K HN 0.683 nan 8.250 nan 0.000 0.439 51 T N -0.784 113.708 114.554 -0.102 0.000 2.897 51 T HA 0.206 4.555 4.350 -0.001 0.000 0.294 51 T C -0.679 173.972 174.700 -0.082 0.000 1.004 51 T CA -0.929 61.149 62.100 -0.036 0.000 1.106 51 T CB 0.444 69.325 68.868 0.022 0.000 0.949 51 T HN 0.243 nan 8.240 nan 0.000 0.520 52 W N 1.615 122.911 121.300 -0.006 0.000 2.272 52 W HA 0.371 5.031 4.660 -0.001 0.000 0.318 52 W C 0.670 177.190 176.519 0.001 0.000 1.255 52 W CA -0.596 56.748 57.345 -0.002 0.000 1.200 52 W CB 0.653 30.094 29.460 -0.031 0.000 1.170 52 W HN 0.607 nan 8.180 nan 0.000 0.549 53 Q N 2.111 122.038 119.800 0.210 0.000 2.340 53 Q HA 0.231 4.571 4.340 -0.001 0.000 0.259 53 Q C -0.145 175.875 176.000 0.033 0.000 0.964 53 Q CA -0.386 55.508 55.803 0.151 0.000 0.900 53 Q CB 1.219 30.103 28.738 0.243 0.000 1.228 53 Q HN 0.290 nan 8.270 nan 0.000 0.449 54 T N 3.809 118.367 114.554 0.006 0.000 2.853 54 T HA 0.073 4.423 4.350 -0.001 0.000 0.298 54 T C 1.040 175.569 174.700 -0.285 0.000 0.978 54 T CA 0.568 62.608 62.100 -0.100 0.000 1.152 54 T CB 0.402 69.241 68.868 -0.048 0.000 0.914 54 T HN 0.537 nan 8.240 nan 0.000 0.539 55 M N 1.863 121.186 119.600 -0.462 0.000 2.800 55 M HA 0.240 4.719 4.480 -0.001 0.000 0.257 55 M C -0.581 175.245 176.300 -0.791 0.000 1.309 55 M CA 0.735 55.540 55.300 -0.826 0.000 1.202 55 M CB 0.555 32.564 32.600 -0.984 0.000 1.273 55 M HN 0.501 nan 8.290 nan 0.000 0.528 56 Y N -0.341 119.844 120.300 -0.190 0.000 2.504 56 Y HA 0.389 4.939 4.550 -0.001 0.000 0.344 56 Y C -0.541 175.313 175.900 -0.078 0.000 1.023 56 Y CA -1.146 56.889 58.100 -0.109 0.000 1.020 56 Y CB 1.945 40.294 38.460 -0.184 0.000 1.282 56 Y HN -0.221 nan 8.280 nan 0.000 0.454 57 T N 2.497 117.137 114.554 0.143 0.000 2.792 57 T HA 0.272 4.621 4.350 -0.001 0.000 0.280 57 T C -0.493 174.280 174.700 0.123 0.000 0.990 57 T CA -1.105 61.051 62.100 0.093 0.000 0.960 57 T CB 0.317 69.221 68.868 0.060 0.000 0.939 57 T HN 0.725 nan 8.240 nan 0.000 0.439 58 N N 0.598 119.364 118.700 0.109 0.000 2.667 58 N HA -0.127 4.612 4.740 -0.001 0.000 0.263 58 N C -0.273 175.340 175.510 0.172 0.000 1.038 58 N CA 0.223 53.345 53.050 0.120 0.000 0.749 58 N CB -0.978 37.559 38.487 0.083 0.000 0.892 58 N HN 0.511 nan 8.380 nan 0.000 0.546 59 V N -2.442 117.612 119.914 0.233 0.000 2.815 59 V HA 0.848 4.967 4.120 -0.001 0.000 0.314 59 V C -2.070 174.291 176.094 0.445 0.000 1.064 59 V CA -2.029 60.438 62.300 0.278 0.000 0.952 59 V CB 2.244 34.145 31.823 0.129 0.000 1.020 59 V HN -0.043 nan 8.190 nan 0.000 0.439 60 P HA 0.310 nan 4.420 nan 0.000 0.281 60 P C -0.385 176.960 177.300 0.074 0.000 1.264 60 P CA -0.418 62.865 63.100 0.305 0.000 0.824 60 P CB 0.826 32.620 31.700 0.158 0.000 1.092 61 E N 0.035 120.011 120.200 -0.375 0.000 2.492 61 E HA 0.339 4.689 4.350 -0.001 0.000 0.266 61 E C 0.517 176.686 176.600 -0.717 0.000 1.047 61 E CA -0.372 55.287 56.400 -1.235 0.000 0.968 61 E CB -0.299 28.971 29.700 -0.716 0.000 0.960 61 E HN 0.774 nan 8.360 nan 0.000 0.452 62 G N 0.790 109.052 108.800 -0.896 0.000 2.356 62 G HA2 0.142 4.102 3.960 -0.001 0.000 0.266 62 G HA3 0.142 4.102 3.960 -0.001 0.000 0.266 62 G C -1.192 173.455 174.900 -0.422 0.000 1.312 62 G CA -0.393 44.397 45.100 -0.517 0.000 0.922 62 G HN 0.581 nan 8.290 nan 0.000 0.480 63 T N 0.916 115.220 114.554 -0.417 0.000 2.770 63 T HA 0.667 5.016 4.350 -0.001 0.000 0.283 63 T C -1.456 173.021 174.700 -0.373 0.000 0.988 63 T CA 0.069 62.039 62.100 -0.217 0.000 0.957 63 T CB 0.871 69.639 68.868 -0.167 0.000 0.930 63 T HN 0.405 nan 8.240 nan 0.000 0.443 64 Y N 1.256 121.590 120.300 0.057 0.000 2.425 64 Y HA 0.342 4.891 4.550 -0.001 0.000 0.344 64 Y C 0.334 176.329 175.900 0.159 0.000 0.969 64 Y CA -1.173 56.945 58.100 0.030 0.000 1.052 64 Y CB 1.364 39.745 38.460 -0.132 0.000 1.215 64 Y HN 0.517 nan 8.280 nan 0.000 0.451 65 D N 4.272 124.873 120.400 0.335 0.000 2.312 65 D HA 0.185 4.824 4.640 -0.001 0.000 0.252 65 D C 0.221 176.794 176.300 0.454 0.000 1.150 65 D CA 0.093 54.279 54.000 0.311 0.000 0.870 65 D CB 0.987 41.928 40.800 0.236 0.000 1.153 65 D HN 0.750 nan 8.370 nan 0.000 0.457 66 I N 0.236 121.040 120.570 0.391 0.000 3.707 66 I HA 0.232 4.402 4.170 -0.001 0.000 0.330 66 I C -0.012 176.360 176.117 0.426 0.000 1.572 66 I CA -0.711 60.870 61.300 0.468 0.000 1.104 66 I CB 0.444 38.688 38.000 0.407 0.000 1.240 66 I HN -0.063 nan 8.210 nan 0.000 0.475 67 S N 2.122 117.989 115.700 0.279 0.000 2.558 67 S HA 0.339 4.808 4.470 -0.001 0.000 0.293 67 S C 1.406 176.046 174.600 0.067 0.000 1.292 67 S CA 1.047 59.347 58.200 0.168 0.000 1.063 67 S CB 0.737 64.013 63.200 0.126 0.000 0.831 67 S HN 0.954 nan 8.310 nan 0.000 0.499 68 G N 2.031 110.826 108.800 -0.010 0.000 2.258 68 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.233 68 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.233 68 G C 0.640 175.369 174.900 -0.285 0.000 1.006 68 G CA 0.251 45.240 45.100 -0.184 0.000 0.620 68 G HN 0.605 nan 8.290 nan 0.000 0.511 69 F N 2.314 122.237 119.950 -0.045 0.000 2.149 69 F HA 0.239 4.765 4.527 -0.001 0.000 0.294 69 F C -1.018 174.684 175.800 -0.162 0.000 1.095 69 F CA 1.039 58.993 58.000 -0.076 0.000 1.276 69 F CB -0.961 38.012 39.000 -0.044 0.000 1.023 69 F HN 0.116 nan 8.300 nan 0.000 0.480 70 P HA 0.048 nan 4.420 nan 0.000 0.276 70 P C -0.686 176.480 177.300 -0.223 0.000 1.230 70 P CA -0.092 62.730 63.100 -0.463 0.000 0.776 70 P CB 0.429 31.542 31.700 -0.978 0.000 0.888 71 N N 2.207 120.817 118.700 -0.150 0.000 2.525 71 N HA 0.091 4.830 4.740 -0.001 0.000 0.271 71 N C 0.048 175.524 175.510 -0.058 0.000 1.194 71 N CA 0.091 53.099 53.050 -0.069 0.000 0.964 71 N CB -0.079 38.402 38.487 -0.010 0.000 1.126 71 N HN 0.255 nan 8.380 nan 0.000 0.452 72 N N 2.150 120.816 118.700 -0.057 0.000 2.807 72 N HA 0.091 4.830 4.740 -0.001 0.000 0.259 72 N C -0.783 174.691 175.510 -0.060 0.000 1.149 72 N CA -0.209 52.815 53.050 -0.044 0.000 1.042 72 N CB -0.066 38.330 38.487 -0.152 0.000 1.367 72 N HN 0.565 nan 8.380 nan 0.000 0.516 73 D N -1.742 118.614 120.400 -0.073 0.000 2.895 73 D HA 0.278 4.917 4.640 -0.001 0.000 0.320 73 D C -0.155 176.021 176.300 -0.206 0.000 1.249 73 D CA -0.643 53.317 54.000 -0.067 0.000 0.997 73 D CB 0.007 40.861 40.800 0.091 0.000 1.430 73 D HN 0.001 nan 8.370 nan 0.000 0.558 74 F N -0.199 119.757 119.950 0.011 0.000 2.727 74 F HA 0.253 4.779 4.527 -0.001 0.000 0.302 74 F C 0.604 176.363 175.800 -0.068 0.000 1.097 74 F CA -0.434 57.553 58.000 -0.020 0.000 1.330 74 F CB 0.687 39.672 39.000 -0.025 0.000 1.084 74 F HN 0.180 nan 8.300 nan 0.000 0.578 75 V N -2.801 117.153 119.914 0.066 0.000 2.834 75 V HA 0.551 4.670 4.120 -0.001 0.000 0.313 75 V C 0.489 176.524 176.094 -0.098 0.000 1.060 75 V CA -1.242 61.015 62.300 -0.071 0.000 0.989 75 V CB 1.145 32.894 31.823 -0.123 0.000 1.041 75 V HN -0.030 nan 8.190 nan 0.000 0.459 76 S N 1.882 117.436 115.700 -0.243 0.000 2.596 76 S HA 0.669 5.138 4.470 -0.001 0.000 0.260 76 S C -0.409 173.893 174.600 -0.497 0.000 1.336 76 S CA -0.048 57.805 58.200 -0.578 0.000 0.993 76 S CB 0.342 62.971 63.200 -0.952 0.000 0.923 76 S HN 1.007 nan 8.310 nan 0.000 0.567 77 F N -1.635 117.777 119.950 -0.896 0.000 2.613 77 F HA 0.757 5.283 4.527 -0.001 0.000 0.310 77 F C -1.707 173.663 175.800 -0.715 0.000 1.085 77 F CA -1.432 56.244 58.000 -0.540 0.000 0.945 77 F CB 1.018 39.854 39.000 -0.273 0.000 1.298 77 F HN 0.436 nan 8.300 nan 0.000 0.455 78 W N 2.469 123.803 121.300 0.058 0.000 2.702 78 W HA 0.656 5.316 4.660 -0.001 0.000 0.331 78 W C -1.594 175.069 176.519 0.240 0.000 1.049 78 W CA -1.235 56.152 57.345 0.070 0.000 1.230 78 W CB 2.349 31.902 29.460 0.155 0.000 1.408 78 W HN 0.369 nan 8.180 nan 0.000 0.492 79 V N 3.158 123.268 119.914 0.328 0.000 2.347 79 V HA 0.236 4.355 4.120 -0.001 0.000 0.280 79 V C 0.098 176.207 176.094 0.025 0.000 1.021 79 V CA -0.812 61.593 62.300 0.174 0.000 0.847 79 V CB 1.380 33.258 31.823 0.092 0.000 0.990 79 V HN 0.380 nan 8.190 nan 0.000 0.444 80 K N 4.497 124.870 120.400 -0.044 0.000 2.185 80 K HA 0.605 4.924 4.320 -0.001 0.000 0.269 80 K C -1.523 174.799 176.600 -0.462 0.000 0.987 80 K CA -0.476 55.664 56.287 -0.245 0.000 0.865 80 K CB 1.009 33.176 32.500 -0.555 0.000 1.090 80 K HN 0.443 nan 8.250 nan 0.000 0.450 81 F N 2.571 122.370 119.950 -0.253 0.000 2.444 81 F HA 0.341 4.868 4.527 -0.001 0.000 0.342 81 F C -0.018 175.722 175.800 -0.099 0.000 1.121 81 F CA -0.492 57.380 58.000 -0.213 0.000 0.997 81 F CB 1.867 40.683 39.000 -0.306 0.000 1.130 81 F HN 0.457 nan 8.300 nan 0.000 0.454 82 E N 2.262 122.558 120.200 0.159 0.000 2.266 82 E HA 0.370 4.719 4.350 -0.001 0.000 0.268 82 E C -1.288 175.421 176.600 0.182 0.000 0.879 82 E CA -1.011 55.454 56.400 0.108 0.000 0.762 82 E CB 2.679 32.342 29.700 -0.061 0.000 1.199 82 E HN 0.516 nan 8.360 nan 0.000 0.422 83 Q N 2.178 122.072 119.800 0.156 0.000 2.483 83 Q HA 0.379 4.718 4.340 -0.001 0.000 0.245 83 Q C 0.144 176.156 176.000 0.020 0.000 0.902 83 Q CA 0.224 56.011 55.803 -0.027 0.000 0.767 83 Q CB 0.982 29.548 28.738 -0.286 0.000 1.341 83 Q HN 0.820 nan 8.270 nan 0.000 0.453 84 G N 3.725 112.517 108.800 -0.014 0.000 2.574 84 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.301 84 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.301 84 G C 0.290 175.195 174.900 0.008 0.000 1.166 84 G CA 0.558 45.654 45.100 -0.006 0.000 0.971 84 G HN 0.683 nan 8.290 nan 0.000 0.542 85 D N -0.129 120.289 120.400 0.030 0.000 2.354 85 D HA 0.169 4.808 4.640 -0.001 0.000 0.209 85 D C 0.850 177.179 176.300 0.048 0.000 1.015 85 D CA 0.250 54.262 54.000 0.020 0.000 0.867 85 D CB 0.154 40.965 40.800 0.019 0.000 0.933 85 D HN 0.338 nan 8.370 nan 0.000 0.520 86 Y N 2.371 122.657 120.300 -0.024 0.000 2.411 86 Y HA 0.191 4.740 4.550 -0.001 0.000 0.333 86 Y C 0.129 176.030 175.900 0.002 0.000 1.186 86 Y CA -0.023 58.077 58.100 0.001 0.000 1.381 86 Y CB 0.538 39.015 38.460 0.029 0.000 1.273 86 Y HN -0.335 nan 8.280 nan 0.000 0.546 87 K N 5.160 125.059 120.400 -0.835 0.000 2.557 87 K HA 0.624 4.943 4.320 -0.001 0.000 0.257 87 K C -2.584 173.599 176.600 -0.696 0.000 0.933 87 K CA -0.801 55.117 56.287 -0.614 0.000 0.820 87 K CB 1.787 34.084 32.500 -0.338 0.000 1.330 87 K HN 0.595 nan 8.250 nan 0.000 0.432 88 V N 3.087 122.729 119.914 -0.454 0.000 2.851 88 V HA 0.471 4.590 4.120 -0.001 0.000 0.307 88 V C -1.919 174.128 176.094 -0.078 0.000 1.129 88 V CA -0.582 61.568 62.300 -0.250 0.000 0.932 88 V CB 2.145 33.853 31.823 -0.192 0.000 1.024 88 V HN 0.882 nan 8.190 nan 0.000 0.426 89 D N 5.323 125.715 120.400 -0.013 0.000 2.278 89 D HA 0.478 5.117 4.640 -0.001 0.000 0.245 89 D C -0.818 175.564 176.300 0.136 0.000 1.052 89 D CA -0.519 53.546 54.000 0.109 0.000 0.834 89 D CB 1.983 42.908 40.800 0.209 0.000 1.194 89 D HN 0.331 nan 8.370 nan 0.000 0.481 90 K N 2.149 122.600 120.400 0.085 0.000 2.293 90 K HA 0.194 4.514 4.320 -0.001 0.000 0.267 90 K C -0.542 176.076 176.600 0.030 0.000 1.010 90 K CA -0.744 55.515 56.287 -0.047 0.000 0.875 90 K CB 1.368 33.515 32.500 -0.587 0.000 1.106 90 K HN 0.472 nan 8.250 nan 0.000 0.450 91 Y N 1.610 121.865 120.300 -0.075 0.000 2.309 91 Y HA 0.249 4.798 4.550 -0.001 0.000 0.327 91 Y C -0.409 175.211 175.900 -0.466 0.000 1.172 91 Y CA -0.271 57.625 58.100 -0.341 0.000 1.280 91 Y CB 0.970 39.345 38.460 -0.141 0.000 1.234 91 Y HN 0.628 nan 8.280 nan 0.000 0.512 92 C N 5.851 124.147 119.300 -1.673 0.000 2.609 92 C HA 0.263 4.722 4.460 -0.001 0.000 0.313 92 C C 1.361 175.319 174.990 -1.720 0.000 1.175 92 C CA 0.155 58.270 59.018 -1.506 0.000 1.434 92 C CB 0.968 27.598 27.740 -1.851 0.000 2.005 92 C HN 1.072 nan 8.230 nan 0.000 0.471 93 T N 2.191 116.138 114.554 -1.012 0.000 2.788 93 T HA 0.243 4.592 4.350 -0.001 0.000 0.268 93 T C 0.673 175.115 174.700 -0.429 0.000 1.044 93 T CA 2.068 63.806 62.100 -0.602 0.000 1.139 93 T CB -0.439 68.309 68.868 -0.200 0.000 0.867 93 T HN 1.857 nan 8.240 nan 0.000 0.454 94 G N -0.052 108.544 108.800 -0.341 0.000 2.238 94 G HA2 0.326 4.285 3.960 -0.001 0.000 0.276 94 G HA3 0.326 4.285 3.960 -0.001 0.000 0.276 94 G C -0.164 174.711 174.900 -0.042 0.000 1.744 94 G CA -0.209 44.812 45.100 -0.133 0.000 0.912 94 G HN 0.186 nan 8.290 nan 0.000 0.744 95 L N 1.770 123.039 121.223 0.077 0.000 2.079 95 L HA -0.013 4.326 4.340 -0.001 0.000 0.210 95 L C 2.805 179.655 176.870 -0.033 0.000 1.081 95 L CA 2.762 57.657 54.840 0.093 0.000 0.752 95 L CB -0.622 41.507 42.059 0.116 0.000 0.896 95 L HN 0.716 nan 8.230 nan 0.000 0.433 96 c N -0.779 117.705 118.600 -0.194 0.000 2.419 96 c HA -0.113 4.456 4.570 -0.001 0.000 0.281 96 c C 2.677 176.603 174.090 -0.274 0.000 1.336 96 c CA 0.731 56.848 56.329 -0.354 0.000 1.770 96 c CB -1.006 40.877 42.510 -1.044 0.000 1.929 96 c HN 0.556 nan 8.230 nan 0.000 0.509 97 I N 0.303 120.756 120.570 -0.195 0.000 2.400 97 I HA -0.074 4.095 4.170 -0.001 0.000 0.248 97 I C 2.490 178.577 176.117 -0.049 0.000 1.109 97 I CA 1.139 62.397 61.300 -0.069 0.000 1.425 97 I CB -0.420 37.570 38.000 -0.017 0.000 1.094 97 I HN 0.228 nan 8.210 nan 0.000 0.425 98 E N 0.505 120.687 120.200 -0.030 0.000 2.170 98 E HA 0.024 4.373 4.350 -0.001 0.000 0.191 98 E C 0.878 177.475 176.600 -0.006 0.000 0.981 98 E CA 0.309 56.725 56.400 0.027 0.000 0.830 98 E CB -0.155 29.630 29.700 0.142 0.000 0.775 98 E HN 0.158 nan 8.360 nan 0.000 0.470 99 V N 2.325 122.187 119.914 -0.086 0.000 2.694 99 V HA -0.099 4.020 4.120 -0.001 0.000 0.306 99 V C 0.119 176.077 176.094 -0.228 0.000 1.054 99 V CA 0.498 62.655 62.300 -0.238 0.000 1.161 99 V CB 0.266 31.730 31.823 -0.598 0.000 0.916 99 V HN 0.022 nan 8.190 nan 0.000 0.490 100 K N 6.948 127.218 120.400 -0.218 0.000 2.123 100 K HA 0.588 4.907 4.320 -0.001 0.000 0.259 100 K C -0.990 175.491 176.600 -0.197 0.000 0.960 100 K CA -0.773 55.413 56.287 -0.168 0.000 0.872 100 K CB 1.760 34.185 32.500 -0.125 0.000 1.079 100 K HN 0.459 nan 8.250 nan 0.000 0.440 101 I N 2.267 122.746 120.570 -0.152 0.000 2.362 101 I HA 0.213 4.382 4.170 -0.001 0.000 0.289 101 I C 0.920 176.981 176.117 -0.093 0.000 0.994 101 I CA -0.363 60.861 61.300 -0.126 0.000 1.158 101 I CB 0.887 38.827 38.000 -0.099 0.000 1.315 101 I HN 0.733 nan 8.210 nan 0.000 0.451 102 G N 7.846 116.593 108.800 -0.088 0.000 2.651 102 G HA2 0.404 4.363 3.960 -0.001 0.000 0.260 102 G HA3 0.404 4.363 3.960 -0.001 0.000 0.260 102 G C -2.518 172.355 174.900 -0.044 0.000 1.216 102 G CA -0.677 44.377 45.100 -0.075 0.000 0.913 102 G HN 0.411 nan 8.290 nan 0.000 0.535 103 P HA 0.244 nan 4.420 nan 0.000 0.274 103 P C -2.479 174.834 177.300 0.022 0.000 1.237 103 P CA -1.086 62.012 63.100 -0.004 0.000 0.793 103 P CB 1.403 33.105 31.700 0.004 0.000 0.977 104 P HA 0.234 nan 4.420 nan 0.000 0.282 104 P C -0.596 176.705 177.300 0.002 0.000 1.287 104 P CA -0.140 62.987 63.100 0.045 0.000 0.792 104 P CB 0.551 32.252 31.700 0.003 0.000 1.163 105 T N 0.136 114.685 114.554 -0.008 0.000 2.792 105 T HA 0.426 4.775 4.350 -0.001 0.000 0.280 105 T C -0.196 174.487 174.700 -0.029 0.000 0.990 105 T CA -0.450 61.657 62.100 0.011 0.000 0.960 105 T CB 0.767 69.678 68.868 0.072 0.000 0.939 105 T HN 0.316 nan 8.240 nan 0.000 0.439 106 V N 1.569 121.469 119.914 -0.023 0.000 2.483 106 V HA 0.906 5.025 4.120 -0.001 0.000 0.295 106 V C -0.275 175.829 176.094 0.017 0.000 1.035 106 V CA -0.495 61.785 62.300 -0.034 0.000 0.896 106 V CB 1.653 33.435 31.823 -0.068 0.000 0.986 106 V HN 0.814 nan 8.190 nan 0.000 0.447 107 T N 5.971 120.562 114.554 0.062 0.000 2.886 107 T HA 0.673 5.022 4.350 -0.001 0.000 0.292 107 T C -1.139 173.622 174.700 0.103 0.000 1.012 107 T CA -0.316 61.833 62.100 0.080 0.000 0.982 107 T CB 1.536 70.469 68.868 0.107 0.000 1.018 107 T HN 0.594 nan 8.240 nan 0.000 0.451 108 L N 3.176 124.442 121.223 0.072 0.000 2.305 108 L HA 0.628 4.967 4.340 -0.001 0.000 0.284 108 L C -0.066 176.829 176.870 0.041 0.000 1.013 108 L CA -0.080 54.816 54.840 0.092 0.000 0.819 108 L CB 1.476 43.582 42.059 0.078 0.000 1.227 108 L HN 0.715 nan 8.230 nan 0.000 0.417 109 T N 3.139 117.721 114.554 0.047 0.000 2.841 109 T HA 0.400 4.749 4.350 -0.001 0.000 0.283 109 T C -0.512 174.091 174.700 -0.162 0.000 1.000 109 T CA -0.601 61.453 62.100 -0.075 0.000 0.977 109 T CB 1.882 70.710 68.868 -0.066 0.000 0.979 109 T HN 0.444 nan 8.240 nan 0.000 0.446 110 E N 1.831 121.856 120.200 -0.292 0.000 2.216 110 E HA 0.461 4.810 4.350 -0.001 0.000 0.279 110 E C -1.236 175.039 176.600 -0.542 0.000 0.997 110 E CA -0.481 55.740 56.400 -0.298 0.000 0.817 110 E CB 0.849 30.438 29.700 -0.186 0.000 1.096 110 E HN 0.558 nan 8.360 nan 0.000 0.393 111 Y N 1.338 121.445 120.300 -0.322 0.000 2.659 111 Y HA 0.131 4.681 4.550 -0.001 0.000 0.333 111 Y C 0.924 176.694 175.900 -0.216 0.000 1.064 111 Y CA -0.772 57.128 58.100 -0.333 0.000 1.141 111 Y CB 1.134 39.193 38.460 -0.668 0.000 1.316 111 Y HN 0.522 nan 8.280 nan 0.000 0.509 112 D N 0.148 120.584 120.400 0.060 0.000 2.123 112 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 112 D C 0.761 177.171 176.300 0.184 0.000 0.992 112 D CA 2.040 56.094 54.000 0.090 0.000 0.833 112 D CB -0.139 40.713 40.800 0.087 0.000 0.954 112 D HN 0.656 nan 8.370 nan 0.000 0.455 113 D N -1.459 119.039 120.400 0.164 0.000 2.571 113 D HA 0.071 4.710 4.640 -0.001 0.000 0.239 113 D C -0.029 176.352 176.300 0.135 0.000 1.267 113 D CA -0.405 53.778 54.000 0.306 0.000 0.823 113 D CB -0.507 40.458 40.800 0.275 0.000 1.056 113 D HN 0.436 nan 8.370 nan 0.000 0.494 114 H N -2.530 116.454 119.070 -0.142 0.000 2.901 114 H HA 0.482 5.037 4.556 -0.001 0.000 0.267 114 H C -1.858 173.313 175.328 -0.261 0.000 1.434 114 H CA -1.001 54.845 56.048 -0.336 0.000 1.215 114 H CB 0.072 29.710 29.762 -0.207 0.000 1.825 114 H HN -0.107 nan 8.280 nan 0.000 0.470 115 I N 1.315 121.679 120.570 -0.344 0.000 2.441 115 I HA 0.330 4.499 4.170 -0.001 0.000 0.295 115 I C -0.511 175.536 176.117 -0.117 0.000 0.994 115 I CA -0.680 60.381 61.300 -0.398 0.000 1.144 115 I CB 1.739 39.212 38.000 -0.877 0.000 1.314 115 I HN 0.634 nan 8.210 nan 0.000 0.445 116 N N 5.497 124.309 118.700 0.186 0.000 2.408 116 N HA 0.495 5.234 4.740 -0.001 0.000 0.280 116 N C -1.380 174.347 175.510 0.362 0.000 1.002 116 N CA -0.569 52.686 53.050 0.341 0.000 0.907 116 N CB 1.376 40.120 38.487 0.427 0.000 1.161 116 N HN 0.457 nan 8.380 nan 0.000 0.488 117 L N 4.453 125.943 121.223 0.445 0.000 2.272 117 L HA 0.511 4.851 4.340 -0.001 0.000 0.289 117 L C -1.770 175.251 176.870 0.251 0.000 1.032 117 L CA -0.636 54.410 54.840 0.344 0.000 0.810 117 L CB 0.465 42.722 42.059 0.329 0.000 1.205 117 L HN 0.611 nan 8.230 nan 0.000 0.422 118 Y N 5.623 125.959 120.300 0.061 0.000 2.331 118 Y HA 0.625 5.174 4.550 -0.001 0.000 0.334 118 Y C -0.734 175.119 175.900 -0.079 0.000 0.960 118 Y CA -0.812 57.286 58.100 -0.003 0.000 1.130 118 Y CB 1.349 39.813 38.460 0.007 0.000 1.164 118 Y HN 0.559 nan 8.280 nan 0.000 0.458 119 I N 5.890 126.051 120.570 -0.682 0.000 2.328 119 I HA 0.257 4.426 4.170 -0.001 0.000 0.287 119 I C -0.355 175.317 176.117 -0.742 0.000 1.012 119 I CA -0.618 60.321 61.300 -0.601 0.000 1.195 119 I CB 1.403 38.969 38.000 -0.723 0.000 1.350 119 I HN 0.574 nan 8.210 nan 0.000 0.464 120 E N 6.214 126.198 120.200 -0.359 0.000 2.200 120 E HA 0.242 4.591 4.350 -0.001 0.000 0.283 120 E C -0.598 175.939 176.600 -0.106 0.000 1.015 120 E CA -0.621 55.665 56.400 -0.190 0.000 0.819 120 E CB 0.753 30.509 29.700 0.093 0.000 1.081 120 E HN 0.510 nan 8.360 nan 0.000 0.397 121 H N 3.735 122.846 119.070 0.069 0.000 2.852 121 H HA 0.092 4.647 4.556 -0.001 0.000 0.362 121 H C -1.984 173.469 175.328 0.208 0.000 1.122 121 H CA -1.326 54.838 56.048 0.194 0.000 1.419 121 H CB 0.169 30.070 29.762 0.232 0.000 1.401 121 H HN 0.423 nan 8.280 nan 0.000 0.609 122 P HA -0.018 nan 4.420 nan 0.000 0.269 122 P C -1.212 176.196 177.300 0.179 0.000 1.209 122 P CA 0.306 63.473 63.100 0.111 0.000 0.776 122 P CB 0.358 32.100 31.700 0.071 0.000 0.876 123 Y N -0.184 120.204 120.300 0.146 0.000 2.576 123 Y HA 0.826 5.375 4.550 -0.001 0.000 0.346 123 Y C -0.815 175.167 175.900 0.136 0.000 1.018 123 Y CA -2.142 56.045 58.100 0.145 0.000 1.050 123 Y CB 0.693 39.226 38.460 0.122 0.000 1.280 123 Y HN 0.399 nan 8.280 nan 0.000 0.474 124 A N 1.181 124.214 122.820 0.355 0.000 2.306 124 A HA 0.648 4.968 4.320 -0.001 0.000 0.314 124 A C -0.265 177.503 177.584 0.308 0.000 1.164 124 A CA -0.337 51.868 52.037 0.280 0.000 0.822 124 A CB 0.115 19.256 19.000 0.235 0.000 1.130 124 A HN 0.970 nan 8.150 nan 0.000 0.496 125 T N -0.110 114.591 114.554 0.245 0.000 2.947 125 T HA 0.439 4.788 4.350 -0.001 0.000 0.337 125 T C -0.130 174.639 174.700 0.115 0.000 1.139 125 T CA -0.526 61.693 62.100 0.197 0.000 0.992 125 T CB 0.309 69.302 68.868 0.209 0.000 1.043 125 T HN 0.629 nan 8.240 nan 0.000 0.498 126 R N 2.837 123.383 120.500 0.078 0.000 3.235 126 R HA 0.480 4.819 4.340 -0.001 0.000 0.232 126 R C 1.328 177.647 176.300 0.030 0.000 1.475 126 R CA 0.815 56.939 56.100 0.040 0.000 1.405 126 R CB -0.989 29.317 30.300 0.011 0.000 1.266 126 R HN 1.069 nan 8.270 nan 0.000 0.650 127 G N 1.251 110.075 108.800 0.042 0.000 3.594 127 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.285 127 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.285 127 G C 0.521 175.443 174.900 0.037 0.000 1.551 127 G CA 0.403 45.524 45.100 0.035 0.000 1.061 127 G HN 0.640 nan 8.290 nan 0.000 0.624 128 S N 0.199 115.913 115.700 0.023 0.000 2.604 128 S HA 0.413 4.882 4.470 -0.001 0.000 0.235 128 S C 0.559 175.159 174.600 0.000 0.000 1.043 128 S CA 0.547 58.757 58.200 0.015 0.000 0.997 128 S CB 0.591 63.797 63.200 0.009 0.000 0.956 128 S HN 0.601 nan 8.310 nan 0.000 0.535 129 K N 2.587 122.988 120.400 0.002 0.000 2.249 129 K HA 0.393 4.712 4.320 -0.001 0.000 0.280 129 K C -0.666 175.928 176.600 -0.010 0.000 1.033 129 K CA 0.029 56.309 56.287 -0.011 0.000 0.946 129 K CB 0.918 33.416 32.500 -0.004 0.000 1.005 129 K HN 0.291 nan 8.250 nan 0.000 0.469 130 K N 3.113 123.472 120.400 -0.067 0.000 2.263 130 K HA 0.355 4.674 4.320 -0.001 0.000 0.272 130 K C -0.249 176.343 176.600 -0.013 0.000 1.033 130 K CA -0.566 55.650 56.287 -0.118 0.000 0.884 130 K CB 0.878 33.080 32.500 -0.497 0.000 1.107 130 K HN 0.309 nan 8.250 nan 0.000 0.460 131 I N 5.310 125.944 120.570 0.106 0.000 2.328 131 I HA 0.245 4.414 4.170 -0.001 0.000 0.287 131 I C -2.334 173.906 176.117 0.206 0.000 1.012 131 I CA -3.193 58.176 61.300 0.116 0.000 1.195 131 I CB 0.738 38.783 38.000 0.074 0.000 1.350 131 I HN 0.223 nan 8.210 nan 0.000 0.464 132 P HA 0.160 nan 4.420 nan 0.000 0.267 132 P C 0.021 177.467 177.300 0.244 0.000 1.205 132 P CA 0.074 63.348 63.100 0.290 0.000 0.765 132 P CB 0.531 32.410 31.700 0.299 0.000 0.828 133 I N 4.672 125.396 120.570 0.257 0.000 2.243 133 I HA 0.154 4.323 4.170 -0.001 0.000 0.297 133 I C -0.335 175.877 176.117 0.158 0.000 1.161 133 I CA 0.078 61.501 61.300 0.205 0.000 1.298 133 I CB -0.642 37.505 38.000 0.244 0.000 1.475 133 I HN 0.373 nan 8.210 nan 0.000 0.561 134 Y N 5.766 126.039 120.300 -0.044 0.000 2.274 134 Y HA 0.204 4.753 4.550 -0.001 0.000 0.323 134 Y C 0.185 176.057 175.900 -0.047 0.000 1.171 134 Y CA -1.449 56.570 58.100 -0.136 0.000 1.163 134 Y CB 0.707 38.940 38.460 -0.378 0.000 1.183 134 Y HN 0.430 nan 8.280 nan 0.000 0.424 135 K N 3.216 123.394 120.400 -0.371 0.000 3.012 135 K HA -0.256 4.064 4.320 -0.001 0.000 0.259 135 K C -0.536 175.992 176.600 -0.122 0.000 0.989 135 K CA 1.082 57.180 56.287 -0.315 0.000 0.728 135 K CB -0.768 31.366 32.500 -0.610 0.000 1.260 135 K HN 0.676 nan 8.250 nan 0.000 0.480 136 R N 0.333 120.800 120.500 -0.054 0.000 2.254 136 R HA 0.173 4.513 4.340 -0.001 0.000 0.318 136 R C 0.884 177.157 176.300 -0.045 0.000 1.031 136 R CA -0.333 55.744 56.100 -0.038 0.000 0.905 136 R CB 0.519 30.798 30.300 -0.035 0.000 1.050 136 R HN 0.240 nan 8.270 nan 0.000 0.456 137 N N 1.253 119.932 118.700 -0.036 0.000 2.289 137 N HA -0.185 4.554 4.740 -0.001 0.000 0.184 137 N C 0.544 176.026 175.510 -0.046 0.000 1.016 137 N CA 1.153 54.189 53.050 -0.025 0.000 0.872 137 N CB 0.117 38.594 38.487 -0.016 0.000 0.973 137 N HN 0.599 nan 8.380 nan 0.000 0.433 138 D N -0.212 120.139 120.400 -0.080 0.000 2.340 138 D HA -0.042 4.597 4.640 -0.001 0.000 0.220 138 D C 0.440 176.600 176.300 -0.233 0.000 1.039 138 D CA 0.507 54.432 54.000 -0.125 0.000 0.866 138 D CB 0.016 40.745 40.800 -0.119 0.000 0.913 138 D HN 0.197 nan 8.370 nan 0.000 0.523 139 M N 0.077 119.538 119.600 -0.233 0.000 3.402 139 M HA 0.216 4.696 4.480 -0.001 0.000 0.372 139 M C -0.247 175.985 176.300 -0.114 0.000 1.610 139 M CA -0.454 54.600 55.300 -0.409 0.000 0.650 139 M CB 0.956 33.235 32.600 -0.536 0.000 1.421 139 M HN 0.092 nan 8.290 nan 0.000 0.493 140 c N -0.707 117.867 118.600 -0.043 0.000 4.378 140 c HA -0.203 4.366 4.570 -0.001 0.000 0.279 140 c C 0.702 174.860 174.090 0.115 0.000 1.481 140 c CA 0.581 56.946 56.329 0.059 0.000 1.849 140 c CB -2.472 40.059 42.510 0.035 0.000 1.542 140 c HN 0.884 nan 8.230 nan 0.000 0.743 141 D N -0.975 119.459 120.400 0.057 0.000 2.945 141 D HA -0.184 4.455 4.640 -0.001 0.000 0.225 141 D C 0.110 176.463 176.300 0.088 0.000 1.158 141 D CA 1.402 55.433 54.000 0.051 0.000 0.805 141 D CB -0.792 40.048 40.800 0.066 0.000 1.098 141 D HN 0.741 nan 8.370 nan 0.000 0.426 142 I N 0.740 121.362 120.570 0.087 0.000 2.588 142 I HA 0.101 4.270 4.170 -0.001 0.000 0.283 142 I C 0.513 176.678 176.117 0.080 0.000 1.119 142 I CA 0.122 61.466 61.300 0.073 0.000 1.419 142 I CB 0.440 38.502 38.000 0.102 0.000 1.394 142 I HN 0.024 nan 8.210 nan 0.000 0.562 143 Y N 4.733 124.947 120.300 -0.142 0.000 2.519 143 Y HA 0.656 5.205 4.550 -0.001 0.000 0.336 143 Y C -1.837 173.963 175.900 -0.166 0.000 1.089 143 Y CA -1.353 56.628 58.100 -0.199 0.000 1.025 143 Y CB 0.744 38.933 38.460 -0.452 0.000 1.318 143 Y HN 0.259 nan 8.280 nan 0.000 0.452 144 L N 4.585 125.729 121.223 -0.132 0.000 2.325 144 L HA 0.522 4.861 4.340 -0.001 0.000 0.279 144 L C -0.536 176.045 176.870 -0.481 0.000 1.054 144 L CA -0.966 53.614 54.840 -0.435 0.000 0.804 144 L CB 1.499 43.170 42.059 -0.646 0.000 1.200 144 L HN 0.658 nan 8.230 nan 0.000 0.436 145 L N 3.107 124.059 121.223 -0.453 0.000 2.272 145 L HA 0.396 4.735 4.340 -0.001 0.000 0.289 145 L C -0.867 175.815 176.870 -0.314 0.000 1.032 145 L CA -0.501 54.185 54.840 -0.258 0.000 0.810 145 L CB 0.688 42.637 42.059 -0.183 0.000 1.205 145 L HN 0.403 nan 8.230 nan 0.000 0.422 146 Y N 1.365 121.673 120.300 0.014 0.000 2.320 146 Y HA 0.425 4.974 4.550 -0.001 0.000 0.324 146 Y C 0.602 176.490 175.900 -0.020 0.000 1.190 146 Y CA -0.521 57.569 58.100 -0.017 0.000 1.215 146 Y CB 1.751 40.222 38.460 0.018 0.000 1.221 146 Y HN 0.380 nan 8.280 nan 0.000 0.486 147 T N 2.239 116.880 114.554 0.145 0.000 2.841 147 T HA 0.746 5.095 4.350 -0.001 0.000 0.285 147 T C -0.855 173.974 174.700 0.214 0.000 0.991 147 T CA -0.764 61.417 62.100 0.135 0.000 0.966 147 T CB 1.038 69.954 68.868 0.081 0.000 0.962 147 T HN 0.730 nan 8.240 nan 0.000 0.438 148 A N 3.328 126.335 122.820 0.310 0.000 2.342 148 A HA 0.778 5.098 4.320 -0.001 0.000 0.323 148 A C -0.399 177.383 177.584 0.329 0.000 1.125 148 A CA -0.851 51.360 52.037 0.290 0.000 0.785 148 A CB 0.646 19.783 19.000 0.227 0.000 1.221 148 A HN 0.702 nan 8.150 nan 0.000 0.463 149 N N 0.870 119.678 118.700 0.181 0.000 2.457 149 N HA 0.530 5.269 4.740 -0.001 0.000 0.250 149 N C -1.547 173.890 175.510 -0.121 0.000 0.982 149 N CA 0.161 53.261 53.050 0.082 0.000 0.941 149 N CB 0.413 38.851 38.487 -0.081 0.000 1.120 149 N HN 0.511 nan 8.380 nan 0.000 0.505 150 F N 0.785 120.649 119.950 -0.144 0.000 2.410 150 F HA 0.329 4.855 4.527 -0.001 0.000 0.349 150 F C 0.793 176.345 175.800 -0.413 0.000 1.117 150 F CA -0.388 57.381 58.000 -0.385 0.000 1.104 150 F CB 1.398 40.070 39.000 -0.547 0.000 1.122 150 F HN 0.140 nan 8.300 nan 0.000 0.483 151 T N 5.115 119.471 114.554 -0.330 0.000 2.788 151 T HA 0.409 4.759 4.350 -0.001 0.000 0.296 151 T C -0.816 173.730 174.700 -0.256 0.000 1.009 151 T CA -0.388 61.592 62.100 -0.201 0.000 0.949 151 T CB -0.021 68.771 68.868 -0.127 0.000 0.946 151 T HN 0.120 nan 8.240 nan 0.000 0.453 152 F N 2.592 122.600 119.950 0.097 0.000 2.415 152 F HA 0.571 5.097 4.527 -0.001 0.000 0.348 152 F C 1.443 177.284 175.800 0.067 0.000 1.119 152 F CA 0.056 58.115 58.000 0.099 0.000 1.069 152 F CB 0.933 39.991 39.000 0.096 0.000 1.124 152 F HN 0.842 nan 8.300 nan 0.000 0.472 153 G N 3.350 112.295 108.800 0.242 0.000 2.596 153 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.304 153 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.304 153 G C 0.254 175.210 174.900 0.094 0.000 1.189 153 G CA 0.529 45.718 45.100 0.148 0.000 0.986 153 G HN 0.571 nan 8.290 nan 0.000 0.548 154 D N 0.929 121.377 120.400 0.080 0.000 2.696 154 D HA 0.395 5.034 4.640 -0.001 0.000 0.269 154 D C 0.648 176.978 176.300 0.050 0.000 1.319 154 D CA 0.579 54.610 54.000 0.051 0.000 0.826 154 D CB 0.694 41.517 40.800 0.039 0.000 1.086 154 D HN 0.427 nan 8.370 nan 0.000 0.481 155 S N 0.622 116.366 115.700 0.073 0.000 2.572 155 S HA 0.027 4.496 4.470 -0.001 0.000 0.279 155 S C 1.162 175.787 174.600 0.042 0.000 1.341 155 S CA 0.064 58.305 58.200 0.069 0.000 1.043 155 S CB 1.099 64.366 63.200 0.111 0.000 0.887 155 S HN -0.005 nan 8.310 nan 0.000 0.516 156 E N 1.517 121.736 120.200 0.032 0.000 2.481 156 E HA 0.179 4.528 4.350 -0.001 0.000 0.198 156 E C -0.378 176.231 176.600 0.014 0.000 1.027 156 E CA 0.092 56.500 56.400 0.014 0.000 0.900 156 E CB 0.358 30.063 29.700 0.009 0.000 0.993 156 E HN 0.522 nan 8.360 nan 0.000 0.482 157 E N 1.912 122.133 120.200 0.035 0.000 2.267 157 E HA 0.276 4.625 4.350 -0.001 0.000 0.241 157 E C -2.481 174.156 176.600 0.062 0.000 0.950 157 E CA -2.197 54.227 56.400 0.041 0.000 0.776 157 E CB 1.277 31.006 29.700 0.049 0.000 1.207 157 E HN -0.036 nan 8.360 nan 0.000 0.436 158 P HA 0.020 nan 4.420 nan 0.000 0.269 158 P C -0.426 176.935 177.300 0.102 0.000 1.209 158 P CA -0.223 62.905 63.100 0.047 0.000 0.776 158 P CB 0.749 32.438 31.700 -0.018 0.000 0.876 159 V N 4.607 124.620 119.914 0.166 0.000 2.465 159 V HA 0.159 4.278 4.120 -0.001 0.000 0.279 159 V C 0.440 176.675 176.094 0.236 0.000 1.045 159 V CA -0.420 62.004 62.300 0.206 0.000 0.938 159 V CB 0.741 32.732 31.823 0.279 0.000 0.986 159 V HN 0.366 nan 8.190 nan 0.000 0.467 160 I N 5.529 126.220 120.570 0.203 0.000 2.312 160 I HA 0.290 4.459 4.170 -0.001 0.000 0.291 160 I C -0.534 175.744 176.117 0.268 0.000 1.031 160 I CA -0.333 61.105 61.300 0.228 0.000 1.293 160 I CB 0.443 38.538 38.000 0.159 0.000 1.403 160 I HN 0.639 nan 8.210 nan 0.000 0.484 161 Y N 5.635 126.048 120.300 0.188 0.000 2.326 161 Y HA 0.384 4.933 4.550 -0.001 0.000 0.331 161 Y C -0.441 175.548 175.900 0.148 0.000 0.962 161 Y CA -0.860 57.318 58.100 0.130 0.000 1.167 161 Y CB 1.015 39.527 38.460 0.085 0.000 1.148 161 Y HN 0.482 nan 8.280 nan 0.000 0.463 162 D N 6.934 127.109 120.400 -0.374 0.000 2.316 162 D HA 0.202 4.841 4.640 -0.001 0.000 0.245 162 D C 0.085 176.121 176.300 -0.441 0.000 1.171 162 D CA 0.037 53.877 54.000 -0.267 0.000 0.856 162 D CB 1.241 41.937 40.800 -0.173 0.000 1.090 162 D HN 0.424 nan 8.370 nan 0.000 0.476 163 I N 2.047 122.546 120.570 -0.119 0.000 2.598 163 I HA -0.041 4.128 4.170 -0.001 0.000 0.284 163 I C 0.923 177.049 176.117 0.016 0.000 1.140 163 I CA -0.020 61.292 61.300 0.021 0.000 1.420 163 I CB 0.213 38.343 38.000 0.217 0.000 1.387 163 I HN 0.238 nan 8.210 nan 0.000 0.553 164 D N 4.931 125.345 120.400 0.022 0.000 2.348 164 D HA -0.040 4.599 4.640 -0.001 0.000 0.253 164 D C 0.850 177.204 176.300 0.090 0.000 1.161 164 D CA -0.050 53.962 54.000 0.021 0.000 0.876 164 D CB 1.058 41.890 40.800 0.053 0.000 1.160 164 D HN 0.523 nan 8.370 nan 0.000 0.459 165 D N 2.614 123.045 120.400 0.052 0.000 2.265 165 D HA -0.238 4.401 4.640 -0.001 0.000 0.208 165 D C 1.050 177.472 176.300 0.204 0.000 0.977 165 D CA 1.128 55.217 54.000 0.147 0.000 0.871 165 D CB -0.056 40.820 40.800 0.126 0.000 0.925 165 D HN 0.427 nan 8.370 nan 0.000 0.485 166 Y N 0.589 120.951 120.300 0.104 0.000 2.483 166 Y HA -0.042 4.507 4.550 -0.001 0.000 0.291 166 Y C 1.510 177.456 175.900 0.077 0.000 1.143 166 Y CA 0.688 58.837 58.100 0.081 0.000 1.289 166 Y CB -0.212 38.285 38.460 0.063 0.000 0.983 166 Y HN 0.096 nan 8.280 nan 0.000 0.556 167 D N -1.378 119.166 120.400 0.239 0.000 2.328 167 D HA 0.092 4.732 4.640 -0.001 0.000 0.221 167 D C -0.063 176.301 176.300 0.108 0.000 1.072 167 D CA 0.312 54.407 54.000 0.158 0.000 0.850 167 D CB -0.059 40.833 40.800 0.153 0.000 0.922 167 D HN 0.117 nan 8.370 nan 0.000 0.516 168 c N 0.326 119.003 118.600 0.128 0.000 2.435 168 c HA 0.704 5.273 4.570 -0.001 0.000 0.333 168 c C 0.873 174.955 174.090 -0.012 0.000 1.202 168 c CA -0.754 55.596 56.329 0.034 0.000 1.830 168 c CB 1.515 44.094 42.510 0.115 0.000 2.326 168 c HN 0.281 nan 8.230 nan 0.000 0.507 169 T N -1.436 113.037 114.554 -0.135 0.000 2.762 169 T HA 0.347 4.696 4.350 -0.001 0.000 0.272 169 T C 0.882 175.428 174.700 -0.255 0.000 0.982 169 T CA -0.369 61.685 62.100 -0.077 0.000 1.013 169 T CB 0.928 69.808 68.868 0.020 0.000 1.309 169 T HN 0.420 nan 8.240 nan 0.000 0.572 170 S N 0.069 115.777 115.700 0.012 0.000 2.442 170 S HA -0.049 4.420 4.470 -0.001 0.000 0.236 170 S C 1.875 176.580 174.600 0.176 0.000 1.007 170 S CA 1.604 59.892 58.200 0.146 0.000 0.965 170 S CB -0.720 62.596 63.200 0.193 0.000 0.773 170 S HN 0.811 nan 8.310 nan 0.000 0.504 171 T N 0.303 114.921 114.554 0.107 0.000 2.901 171 T HA 0.417 4.767 4.350 -0.001 0.000 0.252 171 T C 0.935 175.588 174.700 -0.079 0.000 1.035 171 T CA 0.922 63.096 62.100 0.123 0.000 1.142 171 T CB 0.108 69.059 68.868 0.138 0.000 0.869 171 T HN 0.544 nan 8.240 nan 0.000 0.442 172 G N -0.816 107.773 108.800 -0.351 0.000 2.341 172 G HA2 0.419 4.378 3.960 -0.001 0.000 0.299 172 G HA3 0.419 4.378 3.960 -0.001 0.000 0.299 172 G C -1.734 172.745 174.900 -0.702 0.000 1.274 172 G CA -0.651 43.870 45.100 -0.965 0.000 0.853 172 G HN 0.331 nan 8.290 nan 0.000 0.493 173 c N -0.138 117.980 118.600 -0.803 0.000 2.411 173 c HA 0.873 5.442 4.570 -0.001 0.000 0.330 173 c C 0.543 174.372 174.090 -0.435 0.000 1.224 173 c CA -0.557 55.527 56.329 -0.408 0.000 1.770 173 c CB 1.036 43.423 42.510 -0.205 0.000 2.297 173 c HN 0.789 nan 8.230 nan 0.000 0.507 174 S N 2.595 118.247 115.700 -0.080 0.000 2.605 174 S HA 0.766 5.235 4.470 -0.001 0.000 0.308 174 S C -1.112 173.567 174.600 0.131 0.000 1.113 174 S CA -0.432 57.831 58.200 0.106 0.000 1.049 174 S CB 0.087 63.432 63.200 0.242 0.000 1.001 174 S HN 0.565 nan 8.310 nan 0.000 0.480 175 I N 4.333 125.013 120.570 0.183 0.000 2.447 175 I HA 0.424 4.593 4.170 -0.001 0.000 0.287 175 I C -0.763 175.530 176.117 0.293 0.000 1.023 175 I CA -0.632 60.797 61.300 0.215 0.000 1.083 175 I CB 1.831 39.970 38.000 0.230 0.000 1.245 175 I HN 0.578 nan 8.210 nan 0.000 0.434 176 D N 7.511 128.020 120.400 0.182 0.000 2.168 176 D HA 0.650 5.289 4.640 -0.001 0.000 0.246 176 D C -0.474 175.957 176.300 0.219 0.000 1.050 176 D CA 0.218 54.290 54.000 0.121 0.000 0.857 176 D CB 1.975 42.617 40.800 -0.263 0.000 1.169 176 D HN 0.368 nan 8.370 nan 0.000 0.453 177 F N -0.646 119.316 119.950 0.019 0.000 2.745 177 F HA 0.827 5.353 4.527 -0.001 0.000 0.316 177 F C -1.659 174.124 175.800 -0.028 0.000 1.155 177 F CA -1.292 56.689 58.000 -0.032 0.000 0.937 177 F CB 1.282 40.237 39.000 -0.074 0.000 1.361 177 F HN 0.299 nan 8.300 nan 0.000 0.472 178 A N 0.912 123.715 122.820 -0.029 0.000 2.449 178 A HA 0.830 5.149 4.320 -0.001 0.000 0.302 178 A C -0.924 176.625 177.584 -0.058 0.000 1.048 178 A CA -0.373 51.513 52.037 -0.251 0.000 0.708 178 A CB 1.679 20.527 19.000 -0.253 0.000 1.274 178 A HN 1.242 nan 8.150 nan 0.000 0.410 179 T N -0.591 113.899 114.554 -0.107 0.000 2.827 179 T HA 0.493 4.842 4.350 -0.001 0.000 0.328 179 T C 0.574 175.359 174.700 0.142 0.000 1.598 179 T CA 0.493 62.634 62.100 0.068 0.000 1.043 179 T CB 1.109 70.071 68.868 0.158 0.000 1.447 179 T HN 1.394 nan 8.240 nan 0.000 0.491 180 T N -0.455 114.217 114.554 0.197 0.000 3.040 180 T HA 0.316 4.665 4.350 -0.001 0.000 0.250 180 T C 0.603 175.395 174.700 0.154 0.000 1.058 180 T CA 0.134 62.368 62.100 0.225 0.000 0.988 180 T CB -0.114 68.855 68.868 0.168 0.000 0.993 180 T HN 0.770 nan 8.240 nan 0.000 0.519 181 E N 1.055 121.349 120.200 0.156 0.000 2.259 181 E HA 0.421 4.770 4.350 -0.001 0.000 0.257 181 E C -0.497 176.219 176.600 0.194 0.000 0.998 181 E CA -1.242 55.251 56.400 0.155 0.000 0.866 181 E CB 1.141 30.930 29.700 0.148 0.000 1.220 181 E HN 0.119 nan 8.360 nan 0.000 0.415 182 K N 0.708 121.204 120.400 0.159 0.000 2.448 182 K HA 0.141 4.460 4.320 -0.001 0.000 0.278 182 K C -1.148 175.563 176.600 0.185 0.000 1.009 182 K CA -0.266 56.105 56.287 0.140 0.000 0.995 182 K CB 0.874 33.428 32.500 0.089 0.000 0.917 182 K HN 0.351 nan 8.250 nan 0.000 0.481 183 V N 5.521 125.522 119.914 0.146 0.000 2.760 183 V HA 0.458 4.577 4.120 -0.001 0.000 0.309 183 V C -1.400 174.683 176.094 -0.018 0.000 1.077 183 V CA -0.641 61.704 62.300 0.076 0.000 0.910 183 V CB 1.499 33.473 31.823 0.251 0.000 1.008 183 V HN 1.015 nan 8.190 nan 0.000 0.424 184 c N 5.396 123.915 118.600 -0.134 0.000 2.507 184 c HA 0.922 5.492 4.570 -0.001 0.000 0.319 184 c C -0.336 173.582 174.090 -0.286 0.000 1.208 184 c CA -0.648 55.592 56.329 -0.150 0.000 1.619 184 c CB 1.369 43.811 42.510 -0.114 0.000 2.230 184 c HN 0.779 nan 8.230 nan 0.000 0.492 185 V N 3.598 123.338 119.914 -0.290 0.000 2.971 185 V HA 0.749 4.868 4.120 -0.001 0.000 0.309 185 V C -0.516 175.434 176.094 -0.241 0.000 1.130 185 V CA -0.501 61.539 62.300 -0.435 0.000 0.964 185 V CB 1.870 33.248 31.823 -0.740 0.000 1.029 185 V HN 1.012 nan 8.190 nan 0.000 0.427 186 M N 2.297 121.792 119.600 -0.174 0.000 2.531 186 M HA 1.031 5.510 4.480 -0.001 0.000 0.286 186 M C -1.004 175.410 176.300 0.190 0.000 1.232 186 M CA -0.632 54.682 55.300 0.024 0.000 0.877 186 M CB 2.476 35.115 32.600 0.065 0.000 1.726 186 M HN 0.772 nan 8.290 nan 0.000 0.463 187 A N 1.407 124.362 122.820 0.225 0.000 2.469 187 A HA 0.838 5.158 4.320 -0.001 0.000 0.299 187 A C -1.674 175.873 177.584 -0.061 0.000 1.098 187 A CA -0.610 51.515 52.037 0.146 0.000 0.737 187 A CB 2.387 21.370 19.000 -0.028 0.000 1.312 187 A HN 0.923 nan 8.150 nan 0.000 0.414 188 Q N 0.495 120.077 119.800 -0.363 0.000 2.389 188 Q HA 0.606 4.946 4.340 -0.001 0.000 0.277 188 Q C -0.581 175.301 176.000 -0.196 0.000 1.082 188 Q CA -0.636 54.804 55.803 -0.605 0.000 0.810 188 Q CB 2.253 30.005 28.738 -1.643 0.000 1.374 188 Q HN 1.120 nan 8.270 nan 0.000 0.422 189 G N 0.678 109.387 108.800 -0.152 0.000 2.453 189 G HA2 0.829 4.789 3.960 -0.001 0.000 0.323 189 G HA3 0.829 4.789 3.960 -0.001 0.000 0.323 189 G C -1.582 173.152 174.900 -0.276 0.000 1.198 189 G CA -0.315 44.633 45.100 -0.254 0.000 0.959 189 G HN 0.653 nan 8.290 nan 0.000 0.482 190 A N 0.502 123.140 122.820 -0.304 0.000 2.520 190 A HA 0.710 5.029 4.320 -0.001 0.000 0.298 190 A C 0.640 178.057 177.584 -0.280 0.000 1.051 190 A CA 0.229 52.121 52.037 -0.242 0.000 0.690 190 A CB 1.483 20.367 19.000 -0.192 0.000 1.281 190 A HN 1.330 nan 8.150 nan 0.000 0.402 191 T N -1.339 113.065 114.554 -0.250 0.000 3.040 191 T HA 0.331 4.681 4.350 -0.001 0.000 0.252 191 T C 0.565 175.108 174.700 -0.261 0.000 1.064 191 T CA 1.152 63.068 62.100 -0.308 0.000 1.110 191 T CB -0.514 68.210 68.868 -0.241 0.000 0.921 191 T HN 0.954 nan 8.240 nan 0.000 0.480 192 E N 0.280 120.372 120.200 -0.179 0.000 4.788 192 E HA -0.042 4.307 4.350 -0.001 0.000 0.194 192 E C 0.752 177.282 176.600 -0.117 0.000 1.477 192 E CA 0.595 56.914 56.400 -0.134 0.000 2.443 192 E CB -1.671 27.947 29.700 -0.138 0.000 2.075 192 E HN 1.049 nan 8.360 nan 0.000 0.466 193 G N -0.651 108.094 108.800 -0.091 0.000 2.645 193 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.246 193 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.246 193 G C 0.464 175.336 174.900 -0.047 0.000 1.322 193 G CA 0.366 45.424 45.100 -0.071 0.000 0.898 193 G HN 0.702 nan 8.290 nan 0.000 0.573 194 L N -0.173 121.030 121.223 -0.034 0.000 2.013 194 L HA 0.143 4.482 4.340 -0.001 0.000 0.212 194 L C 1.691 178.579 176.870 0.029 0.000 1.073 194 L CA 1.889 56.722 54.840 -0.011 0.000 0.753 194 L CB -0.555 41.484 42.059 -0.033 0.000 0.890 194 L HN 0.462 nan 8.230 nan 0.000 0.432 195 L N 0.817 122.071 121.223 0.052 0.000 2.278 195 L HA 0.134 4.474 4.340 -0.001 0.000 0.287 195 L C -0.041 176.816 176.870 -0.022 0.000 1.072 195 L CA -0.107 54.761 54.840 0.046 0.000 0.819 195 L CB 0.401 42.501 42.059 0.068 0.000 1.176 195 L HN 0.051 nan 8.230 nan 0.000 0.435 196 D N 4.248 124.631 120.400 -0.029 0.000 2.896 196 D HA 0.061 4.700 4.640 -0.001 0.000 0.240 196 D C -0.138 176.122 176.300 -0.068 0.000 1.193 196 D CA -0.190 53.778 54.000 -0.053 0.000 0.983 196 D CB 0.442 41.217 40.800 -0.041 0.000 1.074 196 D HN 0.271 nan 8.370 nan 0.000 0.496 197 K N 1.290 121.639 120.400 -0.086 0.000 2.276 197 K HA 0.379 4.699 4.320 -0.001 0.000 0.283 197 K C 0.388 176.917 176.600 -0.119 0.000 1.044 197 K CA -0.308 55.919 56.287 -0.100 0.000 0.944 197 K CB 1.687 34.123 32.500 -0.108 0.000 1.012 197 K HN 0.285 nan 8.250 nan 0.000 0.472 198 I N 1.359 121.862 120.570 -0.112 0.000 2.499 198 I HA 0.127 4.296 4.170 -0.001 0.000 0.288 198 I C 0.410 176.449 176.117 -0.129 0.000 1.048 198 I CA -0.670 60.552 61.300 -0.130 0.000 1.062 198 I CB 2.268 40.202 38.000 -0.109 0.000 1.238 198 I HN 0.400 nan 8.210 nan 0.000 0.426 199 T N 6.088 120.547 114.554 -0.159 0.000 2.902 199 T HA 0.473 4.822 4.350 -0.001 0.000 0.280 199 T C -2.463 172.137 174.700 -0.167 0.000 0.992 199 T CA -1.539 60.479 62.100 -0.137 0.000 1.015 199 T CB 1.460 70.264 68.868 -0.108 0.000 1.044 199 T HN 0.243 nan 8.240 nan 0.000 0.520 200 P HA 0.268 nan 4.420 nan 0.000 0.276 200 P C -0.973 176.280 177.300 -0.078 0.000 1.252 200 P CA -0.478 62.593 63.100 -0.049 0.000 0.802 200 P CB 0.405 32.109 31.700 0.008 0.000 1.035 201 W N 0.672 121.972 121.300 -0.000 0.000 2.190 201 W HA 0.220 4.879 4.660 -0.001 0.000 0.330 201 W C 1.142 177.656 176.519 -0.008 0.000 1.299 201 W CA 0.387 57.732 57.345 -0.001 0.000 1.215 201 W CB 0.076 29.529 29.460 -0.011 0.000 1.147 201 W HN 0.309 nan 8.180 nan 0.000 0.563 202 S N 1.494 117.326 115.700 0.220 0.000 2.617 202 S HA 0.381 4.851 4.470 -0.001 0.000 0.259 202 S C 0.394 175.066 174.600 0.119 0.000 1.301 202 S CA -0.661 57.609 58.200 0.117 0.000 0.984 202 S CB 0.585 63.822 63.200 0.062 0.000 0.954 202 S HN 0.496 nan 8.310 nan 0.000 0.572 203 S N -0.538 115.198 115.700 0.060 0.000 2.603 203 S HA 0.285 4.754 4.470 -0.001 0.000 0.268 203 S C -0.179 174.430 174.600 0.015 0.000 1.317 203 S CA -0.778 57.443 58.200 0.035 0.000 1.012 203 S CB 0.257 63.468 63.200 0.019 0.000 0.926 203 S HN 0.890 nan 8.310 nan 0.000 0.539 204 E N 0.286 120.479 120.200 -0.011 0.000 2.249 204 E HA 0.490 4.839 4.350 -0.001 0.000 0.280 204 E C -0.649 175.926 176.600 -0.042 0.000 1.016 204 E CA -0.984 55.390 56.400 -0.042 0.000 0.830 204 E CB 1.107 30.767 29.700 -0.067 0.000 1.081 204 E HN 0.666 nan 8.360 nan 0.000 0.395 205 V N 1.195 121.075 119.914 -0.057 0.000 2.823 205 V HA 0.694 4.813 4.120 -0.001 0.000 0.312 205 V C -0.524 175.540 176.094 -0.050 0.000 1.072 205 V CA -0.893 61.382 62.300 -0.041 0.000 0.937 205 V CB 1.178 32.985 31.823 -0.027 0.000 1.013 205 V HN 0.805 nan 8.190 nan 0.000 0.430 206 c N 3.574 122.157 118.600 -0.028 0.000 2.913 206 c HA 0.953 5.522 4.570 -0.001 0.000 0.322 206 c C -0.401 173.692 174.090 0.004 0.000 1.292 206 c CA -0.708 55.611 56.329 -0.017 0.000 1.649 206 c CB 1.430 43.930 42.510 -0.016 0.000 2.139 206 c HN 1.186 nan 8.230 nan 0.000 0.475 207 L N 0.437 121.674 121.223 0.024 0.000 2.592 207 L HA 0.523 4.863 4.340 -0.001 0.000 0.258 207 L C -1.069 175.827 176.870 0.042 0.000 0.926 207 L CA 0.246 55.101 54.840 0.025 0.000 0.885 207 L CB 2.182 44.256 42.059 0.025 0.000 1.380 207 L HN 0.776 nan 8.230 nan 0.000 0.415 208 T N 5.063 119.635 114.554 0.029 0.000 2.788 208 T HA 0.503 4.852 4.350 -0.001 0.000 0.296 208 T C -2.592 172.128 174.700 0.033 0.000 1.009 208 T CA -0.916 61.210 62.100 0.043 0.000 0.949 208 T CB 1.176 70.064 68.868 0.035 0.000 0.946 208 T HN 0.424 nan 8.240 nan 0.000 0.453 209 P HA 0.490 nan 4.420 nan 0.000 0.278 209 P C -0.660 176.688 177.300 0.080 0.000 1.266 209 P CA -0.852 62.275 63.100 0.044 0.000 0.807 209 P CB 1.081 32.798 31.700 0.029 0.000 1.094 210 K N 0.786 121.245 120.400 0.099 0.000 2.202 210 K HA 0.239 4.558 4.320 -0.001 0.000 0.264 210 K C 0.466 177.139 176.600 0.122 0.000 1.010 210 K CA -0.225 56.115 56.287 0.088 0.000 0.940 210 K CB 0.138 32.677 32.500 0.065 0.000 0.983 210 K HN 0.209 nan 8.250 nan 0.000 0.475 211 K N 2.924 123.356 120.400 0.052 0.000 2.379 211 K HA 0.209 4.528 4.320 -0.001 0.000 0.284 211 K C -0.306 176.236 176.600 -0.097 0.000 1.044 211 K CA 0.064 56.359 56.287 0.013 0.000 0.974 211 K CB 0.161 32.660 32.500 -0.001 0.000 0.962 211 K HN 0.542 nan 8.250 nan 0.000 0.474 212 N N 0.413 118.949 118.700 -0.274 0.000 2.961 212 N HA 0.141 4.881 4.740 -0.001 0.000 0.245 212 N C -1.419 173.676 175.510 -0.692 0.000 1.404 212 N CA -0.598 52.127 53.050 -0.541 0.000 0.880 212 N CB 1.844 39.846 38.487 -0.807 0.000 1.461 212 N HN 0.000 nan 8.380 nan 0.000 0.510 213 V N 2.634 122.260 119.914 -0.480 0.000 2.372 213 V HA 0.244 4.363 4.120 -0.001 0.000 0.261 213 V C -0.804 175.091 176.094 -0.330 0.000 1.055 213 V CA -0.205 61.918 62.300 -0.296 0.000 0.930 213 V CB -0.949 30.788 31.823 -0.143 0.000 1.031 213 V HN 0.430 nan 8.190 nan 0.000 0.479 214 Y N 3.652 123.960 120.300 0.014 0.000 2.425 214 Y HA 0.495 5.044 4.550 -0.001 0.000 0.347 214 Y C 1.036 176.950 175.900 0.023 0.000 0.976 214 Y CA -0.605 57.508 58.100 0.022 0.000 1.190 214 Y CB 1.091 39.564 38.460 0.023 0.000 1.136 214 Y HN 0.718 nan 8.280 nan 0.000 0.517 215 T N -0.413 114.238 114.554 0.161 0.000 2.940 215 T HA 0.853 5.203 4.350 -0.001 0.000 0.288 215 T C -0.605 174.155 174.700 0.100 0.000 1.045 215 T CA -0.728 61.434 62.100 0.104 0.000 1.018 215 T CB 1.526 70.434 68.868 0.066 0.000 1.151 215 T HN 0.557 nan 8.240 nan 0.000 0.529 216 C N 0.126 119.472 119.300 0.077 0.000 2.994 216 C HA 0.835 5.295 4.460 -0.001 0.000 0.305 216 C C 1.768 176.799 174.990 0.069 0.000 1.251 216 C CA -0.272 58.784 59.018 0.062 0.000 1.478 216 C CB 1.179 28.945 27.740 0.044 0.000 1.922 216 C HN 1.192 nan 8.230 nan 0.000 0.472 217 A N 1.315 124.173 122.820 0.064 0.000 1.872 217 A HA 0.316 4.636 4.320 -0.001 0.000 0.214 217 A C 0.541 178.180 177.584 0.091 0.000 1.187 217 A CA 1.336 53.437 52.037 0.106 0.000 0.614 217 A CB -0.094 18.960 19.000 0.090 0.000 0.826 217 A HN 0.773 nan 8.150 nan 0.000 0.442 218 I N -1.254 119.313 120.570 -0.005 0.000 2.517 218 I HA 0.271 4.440 4.170 -0.001 0.000 0.280 218 I C 0.793 176.899 176.117 -0.019 0.000 1.061 218 I CA -0.415 60.860 61.300 -0.042 0.000 1.091 218 I CB 1.809 39.689 38.000 -0.200 0.000 1.205 218 I HN 0.265 nan 8.210 nan 0.000 0.459 219 R N 3.461 123.970 120.500 0.015 0.000 2.075 219 R HA -0.025 4.315 4.340 -0.001 0.000 0.232 219 R C 0.663 176.973 176.300 0.017 0.000 1.126 219 R CA 1.557 57.669 56.100 0.020 0.000 0.963 219 R CB 0.363 30.684 30.300 0.034 0.000 0.858 219 R HN 0.811 nan 8.270 nan 0.000 0.435 220 S N -2.740 112.970 115.700 0.018 0.000 2.694 220 S HA 0.146 4.616 4.470 -0.001 0.000 0.273 220 S C 0.042 174.655 174.600 0.021 0.000 1.180 220 S CA -0.942 57.271 58.200 0.023 0.000 0.864 220 S CB 1.122 64.341 63.200 0.033 0.000 1.198 220 S HN 0.078 nan 8.310 nan 0.000 0.499 221 K N 0.382 120.799 120.400 0.028 0.000 2.057 221 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 221 K C 1.239 177.860 176.600 0.035 0.000 1.049 221 K CA 1.933 58.239 56.287 0.030 0.000 0.931 221 K CB -0.373 32.148 32.500 0.034 0.000 0.714 221 K HN 0.594 nan 8.250 nan 0.000 0.440 222 E N 0.559 120.781 120.200 0.036 0.000 2.409 222 E HA -0.137 4.212 4.350 -0.001 0.000 0.198 222 E C 0.959 177.586 176.600 0.046 0.000 1.024 222 E CA 0.967 57.389 56.400 0.038 0.000 0.861 222 E CB -0.003 29.717 29.700 0.034 0.000 0.788 222 E HN 0.328 nan 8.360 nan 0.000 0.521 223 D N -1.111 119.319 120.400 0.049 0.000 2.350 223 D HA -0.003 4.636 4.640 -0.001 0.000 0.213 223 D C 1.317 177.677 176.300 0.099 0.000 1.031 223 D CA 0.097 54.136 54.000 0.066 0.000 0.861 223 D CB 0.376 41.210 40.800 0.057 0.000 0.926 223 D HN -0.045 nan 8.370 nan 0.000 0.520 224 V N 1.366 121.333 119.914 0.088 0.000 2.343 224 V HA -0.133 3.987 4.120 -0.001 0.000 0.247 224 V C -0.586 175.618 176.094 0.183 0.000 1.051 224 V CA 1.608 63.989 62.300 0.135 0.000 1.036 224 V CB -1.226 30.649 31.823 0.086 0.000 0.654 224 V HN 0.228 nan 8.190 nan 0.000 0.451 225 P HA -0.095 nan 4.420 nan 0.000 0.218 225 P C 1.326 178.680 177.300 0.089 0.000 1.148 225 P CA 1.256 64.411 63.100 0.091 0.000 0.822 225 P CB -0.100 31.636 31.700 0.059 0.000 0.784 226 N N -1.427 117.334 118.700 0.101 0.000 2.216 226 N HA -0.117 4.622 4.740 -0.001 0.000 0.183 226 N C 1.525 177.097 175.510 0.105 0.000 1.017 226 N CA 0.804 53.904 53.050 0.084 0.000 0.861 226 N CB -0.964 37.572 38.487 0.083 0.000 0.986 226 N HN 0.161 nan 8.380 nan 0.000 0.428 227 F N 2.457 122.421 119.950 0.023 0.000 2.134 227 F HA -0.106 4.420 4.527 -0.001 0.000 0.299 227 F C 2.352 178.168 175.800 0.027 0.000 1.097 227 F CA 1.410 59.426 58.000 0.026 0.000 1.264 227 F CB -0.105 38.913 39.000 0.031 0.000 1.001 227 F HN -0.119 nan 8.300 nan 0.000 0.479 228 K N 0.409 120.825 120.400 0.026 0.000 2.057 228 K HA -0.251 4.069 4.320 -0.001 0.000 0.207 228 K C 2.263 178.790 176.600 -0.121 0.000 1.049 228 K CA 1.774 58.017 56.287 -0.074 0.000 0.931 228 K CB -0.418 32.121 32.500 0.065 0.000 0.714 228 K HN 0.479 nan 8.250 nan 0.000 0.440 229 E N 0.838 121.002 120.200 -0.059 0.000 2.058 229 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 229 E C 2.049 178.595 176.600 -0.090 0.000 0.997 229 E CA 1.558 57.925 56.400 -0.055 0.000 0.801 229 E CB 0.016 29.704 29.700 -0.020 0.000 0.746 229 E HN 0.236 nan 8.360 nan 0.000 0.450 230 K N -0.272 120.061 120.400 -0.112 0.000 2.002 230 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 230 K C 2.140 178.635 176.600 -0.174 0.000 1.048 230 K CA 1.662 57.876 56.287 -0.121 0.000 0.930 230 K CB -0.029 32.410 32.500 -0.102 0.000 0.714 230 K HN 0.121 nan 8.250 nan 0.000 0.438 231 M N 0.895 120.307 119.600 -0.314 0.000 2.213 231 M HA -0.105 4.374 4.480 -0.001 0.000 0.263 231 M C 2.040 178.245 176.300 -0.159 0.000 1.062 231 M CA 1.538 56.661 55.300 -0.295 0.000 1.105 231 M CB -1.148 31.136 32.600 -0.527 0.000 1.385 231 M HN 0.187 nan 8.290 nan 0.000 0.417 232 T N -0.229 114.239 114.554 -0.143 0.000 2.746 232 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 232 T C 1.989 176.631 174.700 -0.096 0.000 1.039 232 T CA 1.402 63.442 62.100 -0.099 0.000 1.142 232 T CB -0.146 68.673 68.868 -0.081 0.000 0.866 232 T HN 0.372 nan 8.240 nan 0.000 0.444 233 R N 0.478 120.925 120.500 -0.089 0.000 2.075 233 R HA -0.045 4.294 4.340 -0.001 0.000 0.232 233 R C 2.318 178.574 176.300 -0.074 0.000 1.126 233 R CA 1.022 57.076 56.100 -0.076 0.000 0.963 233 R CB -0.447 29.816 30.300 -0.061 0.000 0.858 233 R HN 0.203 nan 8.270 nan 0.000 0.435 234 V N 1.106 120.979 119.914 -0.068 0.000 2.343 234 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 234 V C 2.291 178.376 176.094 -0.015 0.000 1.051 234 V CA 1.863 64.134 62.300 -0.048 0.000 1.036 234 V CB -0.325 31.475 31.823 -0.039 0.000 0.654 234 V HN 0.341 nan 8.190 nan 0.000 0.451 235 I N -0.215 120.372 120.570 0.028 0.000 2.226 235 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 235 I C 2.577 178.661 176.117 -0.056 0.000 1.100 235 I CA 1.848 63.248 61.300 0.166 0.000 1.374 235 I CB -0.391 37.651 38.000 0.070 0.000 1.057 235 I HN 0.268 nan 8.210 nan 0.000 0.413 236 K N 1.046 121.276 120.400 -0.283 0.000 2.097 236 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 236 K C 2.250 178.736 176.600 -0.190 0.000 1.049 236 K CA 1.402 57.352 56.287 -0.561 0.000 0.933 236 K CB 0.055 32.387 32.500 -0.280 0.000 0.717 236 K HN 0.241 nan 8.250 nan 0.000 0.442 237 R N -0.160 120.291 120.500 -0.081 0.000 2.127 237 R HA -0.005 4.335 4.340 -0.001 0.000 0.217 237 R C 2.258 178.531 176.300 -0.045 0.000 1.074 237 R CA 0.854 56.938 56.100 -0.026 0.000 0.991 237 R CB 0.026 30.301 30.300 -0.041 0.000 0.895 237 R HN 0.091 nan 8.270 nan 0.000 0.450 238 K N -0.002 120.322 120.400 -0.126 0.000 2.137 238 K HA 0.032 4.351 4.320 -0.001 0.000 0.202 238 K C -0.274 176.054 176.600 -0.453 0.000 1.052 238 K CA 0.743 56.818 56.287 -0.354 0.000 0.961 238 K CB 0.288 32.425 32.500 -0.605 0.000 0.741 238 K HN -0.123 nan 8.250 nan 0.000 0.452 239 F N 1.522 121.551 119.950 0.132 0.000 2.509 239 F HA 0.209 4.735 4.527 -0.001 0.000 0.334 239 F C 0.381 176.343 175.800 0.271 0.000 1.060 239 F CA -1.490 56.622 58.000 0.186 0.000 0.997 239 F CB 0.416 39.535 39.000 0.200 0.000 1.271 239 F HN 0.056 nan 8.300 nan 0.000 0.488 240 N N 0.433 119.317 118.700 0.307 0.000 2.399 240 N HA 0.057 4.796 4.740 -0.001 0.000 0.250 240 N C 0.688 176.037 175.510 -0.268 0.000 1.272 240 N CA -0.506 52.580 53.050 0.060 0.000 0.928 240 N CB 0.540 39.052 38.487 0.042 0.000 1.158 240 N HN 0.539 nan 8.380 nan 0.000 0.463 241 K N 0.206 120.305 120.400 -0.501 0.000 2.059 241 K HA -0.309 4.010 4.320 -0.001 0.000 0.212 241 K C 1.794 178.183 176.600 -0.352 0.000 1.050 241 K CA 1.929 57.770 56.287 -0.744 0.000 0.927 241 K CB -0.497 31.812 32.500 -0.318 0.000 0.714 241 K HN 0.763 nan 8.250 nan 0.000 0.447 242 Q N -0.037 119.691 119.800 -0.120 0.000 2.112 242 Q HA -0.173 4.166 4.340 -0.001 0.000 0.206 242 Q C 1.689 177.775 176.000 0.143 0.000 0.987 242 Q CA 2.397 58.215 55.803 0.025 0.000 0.858 242 Q CB -0.250 28.513 28.738 0.042 0.000 0.905 242 Q HN 0.545 nan 8.270 nan 0.000 0.420 243 S N -1.035 114.747 115.700 0.138 0.000 2.496 243 S HA -0.084 4.386 4.470 -0.001 0.000 0.224 243 S C 1.311 176.053 174.600 0.238 0.000 0.996 243 S CA 0.402 58.719 58.200 0.194 0.000 0.927 243 S CB -0.334 62.918 63.200 0.088 0.000 0.774 243 S HN 0.435 nan 8.310 nan 0.000 0.524 244 H N 3.389 122.511 119.070 0.085 0.000 2.261 244 H HA -0.125 4.431 4.556 -0.001 0.000 0.290 244 H C 2.813 178.125 175.328 -0.027 0.000 1.081 244 H CA 2.051 58.126 56.048 0.044 0.000 1.196 244 H CB -1.125 28.660 29.762 0.039 0.000 1.350 244 H HN 0.670 nan 8.280 nan 0.000 0.498 245 S N 0.063 115.803 115.700 0.066 0.000 2.374 245 S HA -0.251 4.218 4.470 -0.001 0.000 0.227 245 S C 2.186 176.621 174.600 -0.276 0.000 1.037 245 S CA 1.637 59.745 58.200 -0.153 0.000 1.024 245 S CB -0.945 62.079 63.200 -0.294 0.000 0.861 245 S HN 0.439 nan 8.310 nan 0.000 0.456 246 Y N 1.921 122.134 120.300 -0.145 0.000 2.133 246 Y HA 0.102 4.651 4.550 -0.001 0.000 0.287 246 Y C 2.528 178.195 175.900 -0.388 0.000 1.134 246 Y CA 1.120 59.033 58.100 -0.312 0.000 1.133 246 Y CB -0.694 37.670 38.460 -0.161 0.000 0.987 246 Y HN 0.170 nan 8.280 nan 0.000 0.502 247 L N -0.899 120.342 121.223 0.029 0.000 2.079 247 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 247 L C 2.243 179.115 176.870 0.004 0.000 1.081 247 L CA 1.739 56.612 54.840 0.056 0.000 0.752 247 L CB -0.844 41.156 42.059 -0.098 0.000 0.896 247 L HN 0.251 nan 8.230 nan 0.000 0.433 248 T N -0.809 113.708 114.554 -0.061 0.000 2.867 248 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 248 T C 1.896 176.543 174.700 -0.089 0.000 1.057 248 T CA 1.010 63.072 62.100 -0.063 0.000 1.136 248 T CB -0.003 68.822 68.868 -0.072 0.000 0.874 248 T HN 0.293 nan 8.240 nan 0.000 0.466 249 K N 0.309 120.585 120.400 -0.206 0.000 2.097 249 K HA 0.012 4.331 4.320 -0.001 0.000 0.205 249 K C 1.830 178.353 176.600 -0.129 0.000 1.050 249 K CA 1.086 57.233 56.287 -0.234 0.000 0.938 249 K CB -0.219 32.043 32.500 -0.397 0.000 0.718 249 K HN 0.268 nan 8.250 nan 0.000 0.442 250 F N 0.919 120.885 119.950 0.028 0.000 2.234 250 F HA -0.112 4.414 4.527 -0.001 0.000 0.299 250 F C 2.071 177.898 175.800 0.044 0.000 1.087 250 F CA 0.426 58.448 58.000 0.036 0.000 1.340 250 F CB -0.731 38.288 39.000 0.032 0.000 1.031 250 F HN -0.026 nan 8.300 nan 0.000 0.500 251 L N 0.480 121.818 121.223 0.192 0.000 2.083 251 L HA 0.012 4.352 4.340 -0.001 0.000 0.209 251 L C 2.367 179.313 176.870 0.127 0.000 1.083 251 L CA 2.089 57.015 54.840 0.143 0.000 0.752 251 L CB -1.401 40.694 42.059 0.061 0.000 0.899 251 L HN 0.108 nan 8.230 nan 0.000 0.433 252 G N -1.103 107.746 108.800 0.082 0.000 2.418 252 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.217 252 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.217 252 G C 1.604 176.556 174.900 0.087 0.000 1.158 252 G CA 1.026 46.165 45.100 0.065 0.000 0.771 252 G HN 0.593 nan 8.290 nan 0.000 0.545 253 S N -0.050 115.716 115.700 0.110 0.000 2.387 253 S HA -0.080 4.389 4.470 -0.001 0.000 0.226 253 S C 2.228 176.899 174.600 0.119 0.000 1.026 253 S CA 1.890 60.156 58.200 0.111 0.000 0.972 253 S CB -0.687 62.599 63.200 0.143 0.000 0.814 253 S HN 0.231 nan 8.310 nan 0.000 0.477 254 T N 2.317 116.961 114.554 0.151 0.000 2.821 254 T HA 0.021 4.370 4.350 -0.001 0.000 0.267 254 T C 2.082 176.874 174.700 0.154 0.000 1.046 254 T CA 1.466 63.658 62.100 0.154 0.000 1.139 254 T CB -0.508 68.467 68.868 0.179 0.000 0.871 254 T HN 0.489 nan 8.240 nan 0.000 0.454 255 S N 1.581 117.385 115.700 0.174 0.000 2.383 255 S HA -0.070 4.399 4.470 -0.001 0.000 0.227 255 S C 1.990 176.654 174.600 0.105 0.000 1.026 255 S CA 0.950 59.256 58.200 0.176 0.000 0.981 255 S CB -0.407 62.912 63.200 0.198 0.000 0.818 255 S HN 0.582 nan 8.310 nan 0.000 0.472 256 N N 0.864 119.613 118.700 0.080 0.000 2.120 256 N HA -0.113 4.627 4.740 -0.001 0.000 0.188 256 N C 1.029 176.550 175.510 0.018 0.000 1.024 256 N CA 1.239 54.313 53.050 0.041 0.000 0.852 256 N CB -0.084 38.420 38.487 0.029 0.000 1.003 256 N HN 0.273 nan 8.380 nan 0.000 0.424 257 D N 0.947 121.369 120.400 0.036 0.000 2.144 257 D HA -0.061 4.578 4.640 -0.001 0.000 0.200 257 D C 1.922 178.282 176.300 0.101 0.000 0.978 257 D CA 0.672 54.680 54.000 0.013 0.000 0.833 257 D CB -0.182 40.672 40.800 0.090 0.000 0.961 257 D HN 0.315 nan 8.370 nan 0.000 0.470 258 I N 0.820 121.471 120.570 0.136 0.000 2.226 258 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 258 I C 2.222 178.400 176.117 0.101 0.000 1.100 258 I CA 1.060 62.445 61.300 0.141 0.000 1.374 258 I CB -0.388 37.617 38.000 0.009 0.000 1.057 258 I HN -0.029 nan 8.210 nan 0.000 0.413 259 T N -0.005 114.579 114.554 0.051 0.000 2.746 259 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 259 T C 1.920 176.623 174.700 0.005 0.000 1.039 259 T CA 2.010 64.127 62.100 0.030 0.000 1.142 259 T CB -0.342 68.540 68.868 0.024 0.000 0.866 259 T HN 0.367 nan 8.240 nan 0.000 0.444 260 T N 1.647 116.169 114.554 -0.054 0.000 2.708 260 T HA -0.033 4.316 4.350 -0.001 0.000 0.266 260 T C 1.585 176.191 174.700 -0.156 0.000 1.037 260 T CA 1.051 63.061 62.100 -0.150 0.000 1.146 260 T CB -0.480 68.220 68.868 -0.280 0.000 0.865 260 T HN 0.255 nan 8.240 nan 0.000 0.435 261 F N 1.193 121.132 119.950 -0.018 0.000 2.102 261 F HA 0.081 4.608 4.527 -0.001 0.000 0.298 261 F C 2.154 177.936 175.800 -0.031 0.000 1.105 261 F CA 0.611 58.592 58.000 -0.031 0.000 1.239 261 F CB -0.789 38.187 39.000 -0.041 0.000 0.991 261 F HN 0.075 nan 8.300 nan 0.000 0.474 262 L N -0.291 121.028 121.223 0.160 0.000 2.191 262 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 262 L C 2.514 179.424 176.870 0.068 0.000 1.103 262 L CA 1.466 56.359 54.840 0.089 0.000 0.769 262 L CB -0.939 41.155 42.059 0.058 0.000 0.908 262 L HN 0.251 nan 8.230 nan 0.000 0.438 263 S N -0.659 115.070 115.700 0.049 0.000 2.474 263 S HA -0.154 4.315 4.470 -0.001 0.000 0.235 263 S C 1.855 176.484 174.600 0.048 0.000 0.997 263 S CA 0.738 58.960 58.200 0.036 0.000 0.949 263 S CB -0.325 62.881 63.200 0.009 0.000 0.766 263 S HN 0.394 nan 8.310 nan 0.000 0.517 264 M N 0.668 120.301 119.600 0.054 0.000 2.460 264 M HA 0.161 4.640 4.480 -0.001 0.000 0.263 264 M C 1.189 177.549 176.300 0.101 0.000 1.071 264 M CA 0.985 56.320 55.300 0.059 0.000 1.096 264 M CB -0.419 32.208 32.600 0.045 0.000 1.408 264 M HN 0.343 nan 8.290 nan 0.000 0.463 265 L N -0.989 120.302 121.223 0.113 0.000 2.592 265 L HA 0.091 4.430 4.340 -0.001 0.000 0.227 265 L C 0.284 177.253 176.870 0.165 0.000 1.127 265 L CA -0.440 54.516 54.840 0.194 0.000 0.884 265 L CB -0.491 41.659 42.059 0.151 0.000 1.065 265 L HN 0.087 nan 8.230 nan 0.000 0.457 266 D N 0.000 120.468 120.400 0.113 0.000 6.856 266 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 266 D CA 0.000 54.048 54.000 0.079 0.000 0.868 266 D CB 0.000 40.834 40.800 0.056 0.000 0.688 266 D HN 0.000 nan 8.370 nan 0.000 0.683