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 3piq_1_K DATA FIRST_RESID 3 DATA SEQUENCE VLTQPPSXVS VAPGKTARIT cGGNNIANKN VHWYQQKPGQ APVLVIYYDD DATA SEQUENCE DRPSGIPDRF SGSNSGNTAT LTISRVEAGD EADYYcQVWD SNHVVFGGGT DATA SEQUENCE QLTLGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKADS DATA SEQUENCE SPVKAGVETT TPSKQSNNKY AASSYLSLTP EQWKSHRSYS cQVTHEGSTV DATA SEQUENCE EKTVAP 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.102 176.094 0.013 0.000 1.182 3 V CA 0.000 62.307 62.300 0.011 0.000 1.235 3 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 4 L N 1.171 122.407 121.223 0.021 0.000 2.325 4 L HA 0.676 5.016 4.340 -0.000 0.000 0.279 4 L C 0.279 177.179 176.870 0.050 0.000 1.054 4 L CA -0.170 54.685 54.840 0.025 0.000 0.804 4 L CB 1.744 43.809 42.059 0.010 0.000 1.200 4 L HN 0.136 nan 8.230 nan 0.000 0.436 5 T N 2.193 116.778 114.554 0.052 0.000 2.788 5 T HA 0.375 4.725 4.350 -0.000 0.000 0.296 5 T C -0.335 174.414 174.700 0.083 0.000 1.009 5 T CA -0.590 61.548 62.100 0.064 0.000 0.949 5 T CB 1.019 69.918 68.868 0.052 0.000 0.946 5 T HN 0.484 nan 8.240 nan 0.000 0.453 6 Q N 3.089 122.948 119.800 0.099 0.000 2.301 6 Q HA 0.453 4.793 4.340 -0.000 0.000 0.267 6 Q C -2.407 173.651 176.000 0.096 0.000 1.035 6 Q CA -2.416 53.458 55.803 0.118 0.000 0.856 6 Q CB 1.797 30.625 28.738 0.150 0.000 1.337 6 Q HN 0.380 nan 8.270 nan 0.000 0.450 7 P HA 0.137 nan 4.420 nan 0.000 0.281 7 P C -2.372 174.967 177.300 0.065 0.000 1.252 7 P CA -1.363 61.778 63.100 0.068 0.000 0.778 7 P CB 0.979 32.715 31.700 0.059 0.000 0.895 8 P HA -0.142 nan 4.420 nan 0.000 0.215 8 P C 0.678 178.004 177.300 0.042 0.000 1.163 8 P CA 1.670 64.799 63.100 0.049 0.000 0.894 8 P CB 0.202 31.926 31.700 0.040 0.000 0.791 12 S N 0.771 116.471 115.700 -0.001 0.000 2.538 12 S HA 0.978 5.448 4.470 -0.000 0.000 0.288 12 S C -0.458 174.144 174.600 0.002 0.000 1.108 12 S CA -0.210 57.994 58.200 0.006 0.000 0.971 12 S CB 1.735 64.939 63.200 0.006 0.000 1.041 12 S HN 2.125 nan 8.310 nan 0.000 0.483 13 V N -0.713 119.207 119.914 0.010 0.000 3.159 13 V HA 1.046 5.166 4.120 -0.000 0.000 0.308 13 V C -0.467 175.636 176.094 0.014 0.000 1.190 13 V CA -1.294 61.006 62.300 -0.000 0.000 1.037 13 V CB 1.321 33.130 31.823 -0.023 0.000 1.060 13 V HN 1.014 nan 8.190 nan 0.000 0.437 14 A N 2.032 124.855 122.820 0.005 0.000 2.312 14 A HA 0.914 5.233 4.320 -0.000 0.000 0.328 14 A C -2.552 175.033 177.584 0.001 0.000 1.158 14 A CA -2.062 49.982 52.037 0.011 0.000 0.821 14 A CB 0.654 19.658 19.000 0.007 0.000 1.170 14 A HN 0.827 nan 8.150 nan 0.000 0.490 15 P HA 0.171 nan 4.420 nan 0.000 0.254 15 P C 0.850 178.143 177.300 -0.011 0.000 1.186 15 P CA 1.719 64.819 63.100 -0.000 0.000 0.868 15 P CB 0.269 31.974 31.700 0.007 0.000 0.856 16 G N 3.826 112.612 108.800 -0.024 0.000 3.435 16 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.197 16 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.197 16 G C -0.105 174.770 174.900 -0.042 0.000 1.497 16 G CA -0.577 44.505 45.100 -0.030 0.000 1.043 16 G HN 0.465 nan 8.290 nan 0.000 0.466 17 K N 2.342 122.720 120.400 -0.037 0.000 2.414 17 K HA 0.425 4.745 4.320 -0.000 0.000 0.272 17 K C 0.838 177.399 176.600 -0.066 0.000 0.993 17 K CA 0.763 57.023 56.287 -0.045 0.000 0.964 17 K CB 0.575 33.054 32.500 -0.035 0.000 0.925 17 K HN 0.552 nan 8.250 nan 0.000 0.487 18 T N -1.281 113.226 114.554 -0.077 0.000 2.882 18 T HA 0.535 4.885 4.350 -0.000 0.000 0.287 18 T C -0.103 174.532 174.700 -0.108 0.000 1.014 18 T CA -1.083 60.953 62.100 -0.108 0.000 1.049 18 T CB 1.462 70.263 68.868 -0.112 0.000 1.001 18 T HN 0.558 nan 8.240 nan 0.000 0.525 19 A N 2.321 125.054 122.820 -0.145 0.000 2.374 19 A HA 0.806 5.126 4.320 -0.000 0.000 0.317 19 A C -0.246 177.236 177.584 -0.171 0.000 1.094 19 A CA -1.141 50.812 52.037 -0.141 0.000 0.765 19 A CB 1.127 20.039 19.000 -0.147 0.000 1.268 19 A HN 0.748 nan 8.150 nan 0.000 0.438 20 R N 0.921 121.338 120.500 -0.138 0.000 2.711 20 R HA 0.720 5.060 4.340 -0.000 0.000 0.284 20 R C -1.296 174.923 176.300 -0.135 0.000 0.968 20 R CA -0.494 55.519 56.100 -0.145 0.000 0.924 20 R CB 1.323 31.566 30.300 -0.095 0.000 1.162 20 R HN 0.685 nan 8.270 nan 0.000 0.465 21 I N 0.425 120.894 120.570 -0.168 0.000 2.569 21 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 21 I C 0.018 176.145 176.117 0.016 0.000 1.088 21 I CA -0.739 60.507 61.300 -0.090 0.000 1.047 21 I CB 2.575 40.490 38.000 -0.143 0.000 1.237 21 I HN 0.395 nan 8.210 nan 0.000 0.421 22 T N 4.484 119.111 114.554 0.121 0.000 2.824 22 T HA 0.369 4.719 4.350 -0.000 0.000 0.280 22 T C -0.998 173.871 174.700 0.283 0.000 0.995 22 T CA -0.333 61.879 62.100 0.186 0.000 1.009 22 T CB 0.987 69.919 68.868 0.106 0.000 0.955 22 T HN 0.713 nan 8.240 nan 0.000 0.452 23 c N 5.027 123.822 118.600 0.326 0.000 2.335 23 c HA 0.814 5.384 4.570 -0.000 0.000 0.318 23 c C 0.709 174.865 174.090 0.110 0.000 1.150 23 c CA -0.443 56.000 56.329 0.190 0.000 1.466 23 c CB -1.191 41.345 42.510 0.043 0.000 2.024 23 c HN 1.047 nan 8.230 nan 0.000 0.429 24 G N 3.849 112.699 108.800 0.084 0.000 2.347 24 G HA2 0.635 4.595 3.960 -0.000 0.000 0.314 24 G HA3 0.635 4.595 3.960 -0.000 0.000 0.314 24 G C 0.006 174.929 174.900 0.039 0.000 1.126 24 G CA 0.014 45.150 45.100 0.060 0.000 0.929 24 G HN 1.181 nan 8.290 nan 0.000 0.441 25 G N 0.951 109.768 108.800 0.029 0.000 2.642 25 G HA2 0.427 4.387 3.960 -0.000 0.000 0.293 25 G HA3 0.427 4.387 3.960 -0.000 0.000 0.293 25 G C -0.537 174.371 174.900 0.013 0.000 1.341 25 G CA -0.993 44.117 45.100 0.015 0.000 0.916 25 G HN 0.557 nan 8.290 nan 0.000 0.474 26 N N 1.613 120.317 118.700 0.007 0.000 2.438 26 N HA -0.004 4.736 4.740 -0.000 0.000 0.267 26 N C -0.227 175.286 175.510 0.004 0.000 1.222 26 N CA 0.032 53.085 53.050 0.005 0.000 0.930 26 N CB 0.263 38.750 38.487 -0.000 0.000 1.083 26 N HN 0.488 nan 8.380 nan 0.000 0.476 27 N N 1.557 120.263 118.700 0.009 0.000 2.727 27 N HA -0.234 4.505 4.740 -0.000 0.000 0.249 27 N C 0.610 176.128 175.510 0.014 0.000 1.048 27 N CA 0.339 53.396 53.050 0.012 0.000 0.714 27 N CB -1.258 37.233 38.487 0.007 0.000 0.959 27 N HN 0.676 nan 8.380 nan 0.000 0.544 28 I N -0.839 119.742 120.570 0.018 0.000 3.241 28 I HA -0.145 4.024 4.170 -0.000 0.000 0.280 28 I C 1.638 177.772 176.117 0.029 0.000 1.320 28 I CA 0.968 62.280 61.300 0.019 0.000 1.413 28 I CB -0.037 37.976 38.000 0.021 0.000 1.060 28 I HN 0.370 nan 8.210 nan 0.000 0.500 29 A N -0.025 122.812 122.820 0.030 0.000 2.238 29 A HA 0.054 4.374 4.320 -0.000 0.000 0.210 29 A C 1.504 179.108 177.584 0.033 0.000 1.179 29 A CA 0.244 52.301 52.037 0.033 0.000 0.827 29 A CB -0.226 18.792 19.000 0.030 0.000 0.856 29 A HN 0.434 nan 8.150 nan 0.000 0.488 30 N N 0.165 118.884 118.700 0.030 0.000 2.373 30 N HA 0.088 4.828 4.740 -0.000 0.000 0.181 30 N C -0.072 175.466 175.510 0.047 0.000 1.082 30 N CA 0.574 53.644 53.050 0.033 0.000 0.885 30 N CB 0.320 38.821 38.487 0.023 0.000 0.977 30 N HN 0.452 nan 8.380 nan 0.000 0.462 31 K N 0.665 121.094 120.400 0.048 0.000 2.318 31 K HA 0.329 4.649 4.320 -0.000 0.000 0.249 31 K C -0.329 176.318 176.600 0.079 0.000 0.942 31 K CA -0.724 55.604 56.287 0.069 0.000 0.808 31 K CB 1.953 34.480 32.500 0.045 0.000 1.189 31 K HN -0.037 nan 8.250 nan 0.000 0.428 32 N N 0.739 119.515 118.700 0.128 0.000 2.415 32 N HA 0.150 4.890 4.740 -0.000 0.000 0.248 32 N C -0.831 174.705 175.510 0.043 0.000 1.271 32 N CA 0.185 53.300 53.050 0.110 0.000 0.913 32 N CB 0.996 39.623 38.487 0.234 0.000 1.129 32 N HN 0.081 nan 8.380 nan 0.000 0.444 33 V N 1.447 121.283 119.914 -0.130 0.000 2.686 33 V HA 0.273 4.393 4.120 -0.000 0.000 0.306 33 V C -1.230 174.614 176.094 -0.416 0.000 1.065 33 V CA -0.707 61.488 62.300 -0.175 0.000 0.894 33 V CB 1.784 33.511 31.823 -0.161 0.000 1.004 33 V HN 0.689 nan 8.190 nan 0.000 0.424 34 H N 1.875 120.762 119.070 -0.305 0.000 2.637 34 H HA 0.643 5.199 4.556 -0.000 0.000 0.363 34 H C -1.444 173.597 175.328 -0.478 0.000 1.131 34 H CA -0.736 55.147 56.048 -0.276 0.000 1.183 34 H CB 1.300 30.924 29.762 -0.230 0.000 1.637 34 H HN 0.611 nan 8.280 nan 0.000 0.531 35 W N 1.874 123.062 121.300 -0.187 0.000 2.627 35 W HA 0.575 5.235 4.660 -0.000 0.000 0.339 35 W C -1.018 175.298 176.519 -0.338 0.000 1.058 35 W CA -0.563 56.721 57.345 -0.102 0.000 1.223 35 W CB 1.009 30.493 29.460 0.040 0.000 1.389 35 W HN 0.456 nan 8.180 nan 0.000 0.541 36 Y N 0.649 121.261 120.300 0.521 0.000 2.512 36 Y HA 0.323 4.873 4.550 -0.000 0.000 0.348 36 Y C -0.216 175.894 175.900 0.350 0.000 0.990 36 Y CA -1.435 56.894 58.100 0.381 0.000 1.033 36 Y CB 2.215 40.878 38.460 0.338 0.000 1.259 36 Y HN 0.309 nan 8.280 nan 0.000 0.461 37 Q N 3.248 123.246 119.800 0.331 0.000 2.413 37 Q HA 0.249 4.589 4.340 -0.000 0.000 0.258 37 Q C -1.369 174.628 176.000 -0.004 0.000 1.037 37 Q CA -0.642 55.170 55.803 0.015 0.000 0.764 37 Q CB 1.256 30.020 28.738 0.043 0.000 1.217 37 Q HN 0.801 nan 8.270 nan 0.000 0.490 38 Q N 4.503 124.288 119.800 -0.025 0.000 2.398 38 Q HA 0.267 4.607 4.340 -0.000 0.000 0.251 38 Q C -1.002 174.971 176.000 -0.045 0.000 0.999 38 Q CA -0.354 55.466 55.803 0.028 0.000 0.874 38 Q CB 0.931 29.768 28.738 0.165 0.000 1.215 38 Q HN 0.452 nan 8.270 nan 0.000 0.470 39 K N 3.994 124.372 120.400 -0.036 0.000 2.202 39 K HA 0.277 4.597 4.320 -0.000 0.000 0.264 39 K C -2.359 174.238 176.600 -0.005 0.000 1.010 39 K CA -1.735 54.536 56.287 -0.027 0.000 0.940 39 K CB 0.451 32.946 32.500 -0.008 0.000 0.983 39 K HN 0.449 nan 8.250 nan 0.000 0.475 40 P HA -0.110 nan 4.420 nan 0.000 0.258 40 P C 0.558 177.859 177.300 0.002 0.000 1.187 40 P CA 1.103 64.208 63.100 0.008 0.000 0.767 40 P CB 0.345 32.053 31.700 0.012 0.000 0.770 41 G N 2.716 111.515 108.800 -0.001 0.000 2.812 41 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 41 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 41 G C 0.320 175.213 174.900 -0.011 0.000 1.275 41 G CA -0.274 44.822 45.100 -0.007 0.000 0.769 41 G HN 0.549 nan 8.290 nan 0.000 0.527 42 Q N 0.943 120.739 119.800 -0.008 0.000 2.584 42 Q HA 0.560 4.900 4.340 -0.000 0.000 0.218 42 Q C 0.549 176.540 176.000 -0.015 0.000 1.079 42 Q CA 0.108 55.905 55.803 -0.009 0.000 1.008 42 Q CB 0.564 29.301 28.738 -0.002 0.000 1.267 42 Q HN 0.994 nan 8.270 nan 0.000 0.586 43 A N 1.393 124.203 122.820 -0.017 0.000 2.309 43 A HA 0.496 4.816 4.320 -0.000 0.000 0.298 43 A C -2.197 175.381 177.584 -0.010 0.000 1.165 43 A CA -1.465 50.554 52.037 -0.028 0.000 0.821 43 A CB -0.061 18.919 19.000 -0.034 0.000 1.102 43 A HN 0.411 nan 8.150 nan 0.000 0.500 44 P HA 0.201 nan 4.420 nan 0.000 0.270 44 P C -0.817 176.535 177.300 0.087 0.000 1.216 44 P CA 0.084 63.206 63.100 0.036 0.000 0.788 44 P CB 0.357 32.033 31.700 -0.040 0.000 0.883 45 V N 2.046 122.069 119.914 0.180 0.000 2.733 45 V HA 0.191 4.311 4.120 -0.000 0.000 0.306 45 V C -0.368 175.898 176.094 0.287 0.000 1.084 45 V CA -0.868 61.542 62.300 0.182 0.000 0.905 45 V CB 1.976 33.852 31.823 0.088 0.000 1.010 45 V HN 0.367 nan 8.190 nan 0.000 0.424 46 L N 6.294 127.682 121.223 0.274 0.000 2.418 46 L HA 0.346 4.686 4.340 -0.000 0.000 0.274 46 L C 0.858 177.752 176.870 0.040 0.000 1.135 46 L CA 0.831 55.755 54.840 0.141 0.000 0.870 46 L CB 1.356 43.489 42.059 0.123 0.000 1.154 46 L HN 0.640 nan 8.230 nan 0.000 0.462 47 V N 3.337 123.255 119.914 0.006 0.000 3.484 47 V HA 0.498 4.618 4.120 -0.000 0.000 0.252 47 V C 0.614 176.712 176.094 0.006 0.000 1.282 47 V CA 0.084 62.334 62.300 -0.084 0.000 1.104 47 V CB -0.113 31.562 31.823 -0.248 0.000 0.868 47 V HN 0.555 nan 8.190 nan 0.000 0.457 48 I N 1.182 121.822 120.570 0.118 0.000 2.680 48 I HA 0.530 4.700 4.170 -0.000 0.000 0.291 48 I C -1.314 174.958 176.117 0.259 0.000 1.244 48 I CA -0.856 60.560 61.300 0.193 0.000 1.042 48 I CB 2.510 40.601 38.000 0.151 0.000 1.277 48 I HN 0.416 nan 8.210 nan 0.000 0.423 49 Y N 3.137 123.457 120.300 0.034 0.000 2.605 49 Y HA 0.648 5.198 4.550 -0.000 0.000 0.343 49 Y C -0.888 174.934 175.900 -0.130 0.000 1.036 49 Y CA -1.584 56.462 58.100 -0.090 0.000 1.065 49 Y CB 0.757 39.257 38.460 0.066 0.000 1.288 49 Y HN 0.472 nan 8.280 nan 0.000 0.481 50 Y N 3.086 123.084 120.300 -0.505 0.000 2.983 50 Y HA -0.313 4.237 4.550 -0.000 0.000 0.185 50 Y C 0.699 176.441 175.900 -0.263 0.000 1.476 50 Y CA 1.390 59.268 58.100 -0.370 0.000 0.866 50 Y CB -1.907 36.440 38.460 -0.188 0.000 1.331 50 Y HN 0.957 nan 8.280 nan 0.000 0.403 51 D N -0.619 119.712 120.400 -0.114 0.000 4.539 51 D HA -0.291 4.349 4.640 -0.000 0.000 0.229 51 D C 0.905 177.229 176.300 0.041 0.000 0.808 51 D CA 2.239 56.246 54.000 0.012 0.000 1.904 51 D CB -1.139 39.678 40.800 0.029 0.000 1.096 51 D HN 0.653 nan 8.370 nan 0.000 0.404 52 D N 1.084 121.477 120.400 -0.012 0.000 2.571 52 D HA 0.219 4.858 4.640 -0.000 0.000 0.239 52 D C -0.730 175.520 176.300 -0.083 0.000 1.267 52 D CA -0.184 53.800 54.000 -0.027 0.000 0.823 52 D CB -0.007 40.782 40.800 -0.018 0.000 1.056 52 D HN 0.147 nan 8.370 nan 0.000 0.494 53 D N 0.904 121.200 120.400 -0.175 0.000 2.185 53 D HA 0.403 5.043 4.640 -0.000 0.000 0.247 53 D C -0.364 175.723 176.300 -0.355 0.000 1.027 53 D CA -0.379 53.432 54.000 -0.314 0.000 0.861 53 D CB 2.046 42.542 40.800 -0.505 0.000 1.202 53 D HN 0.000 nan 8.370 nan 0.000 0.453 54 R N 2.010 122.408 120.500 -0.170 0.000 2.599 54 R HA 0.533 4.873 4.340 -0.000 0.000 0.295 54 R C -2.504 173.929 176.300 0.222 0.000 0.963 54 R CA -1.437 54.688 56.100 0.041 0.000 0.883 54 R CB 1.670 32.001 30.300 0.052 0.000 1.171 54 R HN 0.287 nan 8.270 nan 0.000 0.450 55 P HA 0.180 nan 4.420 nan 0.000 0.328 55 P C -0.763 176.622 177.300 0.141 0.000 1.305 55 P CA -0.489 62.791 63.100 0.300 0.000 0.745 55 P CB 0.614 32.436 31.700 0.203 0.000 1.462 56 S N -3.113 112.643 115.700 0.092 0.000 2.713 56 S HA 0.516 4.986 4.470 -0.000 0.000 0.283 56 S C 1.115 175.738 174.600 0.040 0.000 1.161 56 S CA 0.372 58.609 58.200 0.061 0.000 0.999 56 S CB -0.124 63.106 63.200 0.050 0.000 1.039 56 S HN 0.923 nan 8.310 nan 0.000 0.548 57 G N 0.906 109.727 108.800 0.036 0.000 2.302 57 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.263 57 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.263 57 G C 0.153 175.067 174.900 0.023 0.000 0.995 57 G CA 0.454 45.571 45.100 0.028 0.000 0.622 57 G HN 0.674 nan 8.290 nan 0.000 0.538 58 I N 2.576 123.155 120.570 0.015 0.000 2.325 58 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 58 I C -1.574 174.600 176.117 0.094 0.000 1.019 58 I CA -2.637 58.655 61.300 -0.014 0.000 1.302 58 I CB 0.546 38.488 38.000 -0.097 0.000 1.401 58 I HN -0.102 nan 8.210 nan 0.000 0.485 59 P HA 0.025 nan 4.420 nan 0.000 0.269 59 P C 0.462 177.908 177.300 0.243 0.000 1.211 59 P CA -0.077 63.153 63.100 0.216 0.000 0.781 59 P CB 0.739 32.599 31.700 0.267 0.000 0.877 60 D N 1.065 121.545 120.400 0.134 0.000 2.309 60 D HA -0.116 4.524 4.640 -0.000 0.000 0.212 60 D C 1.351 177.688 176.300 0.063 0.000 0.968 60 D CA 0.905 54.960 54.000 0.092 0.000 0.882 60 D CB -0.168 40.658 40.800 0.045 0.000 0.918 60 D HN 0.395 nan 8.370 nan 0.000 0.503 61 R N -0.349 120.171 120.500 0.034 0.000 2.357 61 R HA 0.025 4.365 4.340 -0.000 0.000 0.202 61 R C 0.052 176.138 176.300 -0.357 0.000 1.047 61 R CA 0.243 56.243 56.100 -0.167 0.000 1.034 61 R CB -0.092 30.061 30.300 -0.246 0.000 0.875 61 R HN 0.111 nan 8.270 nan 0.000 0.473 62 F N -0.150 119.772 119.950 -0.046 0.000 2.492 62 F HA 0.340 4.867 4.527 -0.000 0.000 0.327 62 F C 0.437 176.188 175.800 -0.082 0.000 1.079 62 F CA -0.642 57.312 58.000 -0.076 0.000 0.967 62 F CB 1.931 40.903 39.000 -0.047 0.000 1.169 62 F HN -0.168 nan 8.300 nan 0.000 0.472 63 S N 0.418 116.145 115.700 0.046 0.000 2.567 63 S HA 0.862 5.332 4.470 -0.000 0.000 0.270 63 S C -0.978 173.568 174.600 -0.089 0.000 1.152 63 S CA -0.867 57.320 58.200 -0.020 0.000 0.835 63 S CB 1.491 64.663 63.200 -0.048 0.000 1.115 63 S HN 1.025 nan 8.310 nan 0.000 0.459 64 G N 0.318 109.078 108.800 -0.066 0.000 2.563 64 G HA2 0.764 4.724 3.960 -0.000 0.000 0.302 64 G HA3 0.764 4.724 3.960 -0.000 0.000 0.302 64 G C -0.826 174.063 174.900 -0.018 0.000 1.301 64 G CA -0.517 44.543 45.100 -0.067 0.000 0.965 64 G HN 1.591 nan 8.290 nan 0.000 0.480 65 S N -0.232 115.478 115.700 0.017 0.000 2.564 65 S HA 0.786 5.256 4.470 -0.000 0.000 0.274 65 S C -1.207 173.446 174.600 0.088 0.000 1.124 65 S CA -1.041 57.179 58.200 0.034 0.000 0.869 65 S CB 2.468 65.671 63.200 0.004 0.000 1.105 65 S HN 0.818 nan 8.310 nan 0.000 0.472 66 N N 0.162 118.901 118.700 0.065 0.000 2.537 66 N HA 0.631 5.371 4.740 -0.000 0.000 0.281 66 N C -1.642 173.896 175.510 0.048 0.000 1.097 66 N CA 0.062 53.156 53.050 0.074 0.000 0.964 66 N CB 1.989 40.520 38.487 0.075 0.000 1.588 66 N HN 1.124 nan 8.380 nan 0.000 0.511 67 S N 1.154 116.882 115.700 0.047 0.000 2.578 67 S HA 0.715 5.185 4.470 -0.000 0.000 0.272 67 S C 0.724 175.343 174.600 0.033 0.000 1.145 67 S CA -0.179 58.041 58.200 0.033 0.000 0.835 67 S CB 0.848 64.063 63.200 0.025 0.000 1.104 67 S HN 1.286 nan 8.310 nan 0.000 0.458 68 G N 2.625 111.440 108.800 0.025 0.000 2.698 68 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.337 68 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.337 68 G C 0.141 175.056 174.900 0.026 0.000 1.196 68 G CA 1.105 46.218 45.100 0.023 0.000 0.965 68 G HN 1.250 nan 8.290 nan 0.000 0.550 69 N N 0.205 118.922 118.700 0.028 0.000 2.365 69 N HA 0.476 5.216 4.740 -0.000 0.000 0.257 69 N C -0.491 175.044 175.510 0.041 0.000 1.287 69 N CA 0.687 53.755 53.050 0.030 0.000 0.882 69 N CB 1.573 40.074 38.487 0.024 0.000 1.250 69 N HN 0.634 nan 8.380 nan 0.000 0.507 70 T N -0.463 114.122 114.554 0.051 0.000 3.578 70 T HA 0.606 4.955 4.350 -0.000 0.000 0.343 70 T C -1.594 173.164 174.700 0.097 0.000 1.126 70 T CA -0.498 61.646 62.100 0.073 0.000 1.092 70 T CB 0.770 69.677 68.868 0.064 0.000 1.160 70 T HN 0.092 nan 8.240 nan 0.000 0.469 71 A N 3.543 126.452 122.820 0.148 0.000 2.295 71 A HA 0.887 5.207 4.320 -0.000 0.000 0.318 71 A C 0.093 177.863 177.584 0.311 0.000 1.134 71 A CA -0.517 51.654 52.037 0.223 0.000 0.827 71 A CB 1.120 20.280 19.000 0.266 0.000 1.136 71 A HN 0.837 nan 8.150 nan 0.000 0.493 72 T N 1.345 116.033 114.554 0.224 0.000 2.912 72 T HA 0.494 4.844 4.350 -0.000 0.000 0.299 72 T C -1.241 173.300 174.700 -0.265 0.000 1.052 72 T CA -0.320 61.799 62.100 0.032 0.000 0.996 72 T CB 1.304 70.160 68.868 -0.019 0.000 1.070 72 T HN 0.692 nan 8.240 nan 0.000 0.465 73 L N 2.817 123.642 121.223 -0.665 0.000 2.313 73 L HA 0.743 5.083 4.340 -0.000 0.000 0.283 73 L C -0.569 176.004 176.870 -0.495 0.000 1.013 73 L CA 0.159 54.477 54.840 -0.869 0.000 0.816 73 L CB 1.377 42.480 42.059 -1.593 0.000 1.236 73 L HN 0.642 nan 8.230 nan 0.000 0.419 74 T N 6.633 120.973 114.554 -0.356 0.000 2.792 74 T HA 0.631 4.980 4.350 -0.000 0.000 0.280 74 T C -0.268 174.241 174.700 -0.318 0.000 0.990 74 T CA -0.137 61.795 62.100 -0.280 0.000 0.960 74 T CB 0.880 69.631 68.868 -0.195 0.000 0.939 74 T HN 0.456 nan 8.240 nan 0.000 0.439 75 I N 3.234 123.588 120.570 -0.359 0.000 2.406 75 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 75 I C 0.436 176.347 176.117 -0.343 0.000 0.999 75 I CA -0.718 60.288 61.300 -0.491 0.000 1.124 75 I CB 1.830 39.494 38.000 -0.560 0.000 1.289 75 I HN 0.650 nan 8.210 nan 0.000 0.441 76 S N 4.682 120.183 115.700 -0.331 0.000 2.681 76 S HA 0.605 5.075 4.470 -0.000 0.000 0.299 76 S C 0.294 174.786 174.600 -0.181 0.000 1.113 76 S CA -0.806 57.270 58.200 -0.207 0.000 1.013 76 S CB 1.660 64.765 63.200 -0.157 0.000 1.076 76 S HN 0.734 nan 8.310 nan 0.000 0.534 77 R N -0.475 119.955 120.500 -0.117 0.000 3.516 77 R HA -0.118 4.222 4.340 -0.000 0.000 0.271 77 R C -0.467 175.783 176.300 -0.082 0.000 1.098 77 R CA 0.497 56.547 56.100 -0.083 0.000 0.732 77 R CB -2.610 27.649 30.300 -0.068 0.000 1.152 77 R HN 0.554 nan 8.270 nan 0.000 0.455 78 V N 1.217 121.073 119.914 -0.096 0.000 2.726 78 V HA -0.165 3.955 4.120 -0.000 0.000 0.304 78 V C 1.339 177.417 176.094 -0.028 0.000 1.115 78 V CA 1.165 63.419 62.300 -0.078 0.000 1.264 78 V CB 0.306 32.089 31.823 -0.068 0.000 0.867 78 V HN 0.252 nan 8.190 nan 0.000 0.498 79 E N 2.816 123.015 120.200 -0.002 0.000 2.405 79 E HA 0.652 5.002 4.350 -0.000 0.000 0.249 79 E C 1.113 177.741 176.600 0.046 0.000 1.028 79 E CA -0.343 56.072 56.400 0.024 0.000 0.897 79 E CB 1.245 30.966 29.700 0.036 0.000 1.262 79 E HN 0.587 nan 8.360 nan 0.000 0.442 80 A N 0.433 123.283 122.820 0.050 0.000 1.872 80 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 80 A C 1.921 179.551 177.584 0.076 0.000 1.187 80 A CA 1.535 53.609 52.037 0.062 0.000 0.614 80 A CB -1.053 17.979 19.000 0.052 0.000 0.826 80 A HN 0.655 nan 8.150 nan 0.000 0.442 81 G N -0.767 108.077 108.800 0.075 0.000 2.916 81 G HA2 0.049 4.009 3.960 -0.000 0.000 0.205 81 G HA3 0.049 4.009 3.960 -0.000 0.000 0.205 81 G C 0.321 175.291 174.900 0.116 0.000 1.163 81 G CA 0.809 45.959 45.100 0.084 0.000 0.821 81 G HN 0.437 nan 8.290 nan 0.000 0.515 82 D N 0.043 120.522 120.400 0.132 0.000 2.339 82 D HA 0.075 4.715 4.640 -0.000 0.000 0.217 82 D C 0.859 177.291 176.300 0.221 0.000 1.050 82 D CA -0.015 54.105 54.000 0.199 0.000 0.856 82 D CB 0.312 41.210 40.800 0.163 0.000 0.922 82 D HN 0.380 nan 8.370 nan 0.000 0.518 83 E N 0.803 121.092 120.200 0.148 0.000 2.366 83 E HA 0.403 4.753 4.350 -0.000 0.000 0.266 83 E C -0.138 176.505 176.600 0.072 0.000 1.015 83 E CA -0.022 56.456 56.400 0.130 0.000 0.906 83 E CB 0.937 30.701 29.700 0.106 0.000 0.979 83 E HN 0.130 nan 8.360 nan 0.000 0.443 84 A N 3.754 126.591 122.820 0.029 0.000 2.410 84 A HA 0.330 4.650 4.320 -0.000 0.000 0.300 84 A C -1.745 175.689 177.584 -0.250 0.000 1.077 84 A CA -0.991 50.955 52.037 -0.151 0.000 0.610 84 A CB 0.949 19.773 19.000 -0.292 0.000 1.371 84 A HN 0.505 nan 8.150 nan 0.000 0.510 85 D N 0.018 120.216 120.400 -0.336 0.000 2.192 85 D HA 0.627 5.267 4.640 -0.000 0.000 0.246 85 D C -1.504 174.460 176.300 -0.560 0.000 1.042 85 D CA 0.570 54.362 54.000 -0.347 0.000 0.847 85 D CB 0.883 41.526 40.800 -0.262 0.000 1.186 85 D HN 0.355 nan 8.370 nan 0.000 0.461 86 Y N 1.296 121.464 120.300 -0.221 0.000 2.328 86 Y HA 0.429 4.979 4.550 -0.000 0.000 0.336 86 Y C -0.695 175.167 175.900 -0.062 0.000 0.960 86 Y CA -0.953 57.146 58.100 -0.002 0.000 1.134 86 Y CB 0.944 39.504 38.460 0.166 0.000 1.166 86 Y HN 0.295 nan 8.280 nan 0.000 0.464 87 Y N 1.686 122.280 120.300 0.490 0.000 2.377 87 Y HA 0.492 5.042 4.550 -0.000 0.000 0.339 87 Y C 0.117 176.217 175.900 0.333 0.000 1.011 87 Y CA -1.556 56.787 58.100 0.405 0.000 1.093 87 Y CB 1.259 39.944 38.460 0.375 0.000 1.201 87 Y HN 0.707 nan 8.280 nan 0.000 0.455 88 c N 2.780 121.477 118.600 0.162 0.000 2.325 88 c HA 0.591 5.161 4.570 -0.000 0.000 0.347 88 c C -0.341 173.685 174.090 -0.107 0.000 1.263 88 c CA -0.684 55.404 56.329 -0.402 0.000 1.806 88 c CB 0.290 42.341 42.510 -0.764 0.000 2.405 88 c HN 0.833 nan 8.230 nan 0.000 0.537 89 Q N 3.113 122.845 119.800 -0.113 0.000 2.340 89 Q HA 0.737 5.077 4.340 -0.000 0.000 0.268 89 Q C -0.802 175.137 176.000 -0.100 0.000 1.031 89 Q CA -0.273 55.434 55.803 -0.161 0.000 0.804 89 Q CB 2.197 30.886 28.738 -0.081 0.000 1.286 89 Q HN 1.157 nan 8.270 nan 0.000 0.448 90 V N 0.791 120.625 119.914 -0.133 0.000 3.167 90 V HA 0.716 4.836 4.120 -0.000 0.000 0.310 90 V C -1.331 174.792 176.094 0.048 0.000 1.207 90 V CA -1.061 61.241 62.300 0.003 0.000 1.059 90 V CB 2.440 34.257 31.823 -0.010 0.000 1.079 90 V HN 0.877 nan 8.190 nan 0.000 0.446 91 W N 2.140 123.399 121.300 -0.069 0.000 2.587 91 W HA 0.520 5.180 4.660 -0.000 0.000 0.324 91 W C -1.267 175.242 176.519 -0.017 0.000 1.040 91 W CA -0.302 57.009 57.345 -0.057 0.000 1.222 91 W CB 1.872 31.305 29.460 -0.045 0.000 1.381 91 W HN 0.964 nan 8.180 nan 0.000 0.483 92 D N 2.463 122.284 120.400 -0.964 0.000 2.253 92 D HA 0.224 4.864 4.640 -0.000 0.000 0.249 92 D C -0.007 175.542 176.300 -1.253 0.000 1.049 92 D CA -0.043 53.443 54.000 -0.857 0.000 0.929 92 D CB 2.255 42.733 40.800 -0.537 0.000 1.176 92 D HN 0.359 nan 8.370 nan 0.000 0.437 93 S N 1.913 117.275 115.700 -0.564 0.000 2.564 93 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 93 S C 1.224 175.710 174.600 -0.190 0.000 1.067 93 S CA -0.111 57.917 58.200 -0.286 0.000 0.908 93 S CB 0.095 63.256 63.200 -0.064 0.000 0.809 93 S HN 0.541 nan 8.310 nan 0.000 0.491 94 N N 0.846 119.428 118.700 -0.196 0.000 2.461 94 N HA 0.141 4.881 4.740 -0.000 0.000 0.188 94 N C -0.928 174.481 175.510 -0.169 0.000 1.134 94 N CA 0.266 53.233 53.050 -0.138 0.000 0.878 94 N CB 0.232 38.654 38.487 -0.107 0.000 0.972 94 N HN 0.192 nan 8.380 nan 0.000 0.456 95 H N -2.336 116.328 119.070 -0.677 0.000 3.036 95 H HA -0.084 4.472 4.556 -0.000 0.000 0.297 95 H C -1.335 173.854 175.328 -0.231 0.000 1.241 95 H CA -0.627 55.254 56.048 -0.279 0.000 1.953 95 H CB -0.517 29.126 29.762 -0.199 0.000 1.889 95 H HN -0.270 nan 8.280 nan 0.000 0.459 96 V N 3.410 123.385 119.914 0.101 0.000 2.472 96 V HA 0.618 4.738 4.120 -0.000 0.000 0.290 96 V C 0.201 176.197 176.094 -0.163 0.000 1.037 96 V CA -0.637 61.686 62.300 0.040 0.000 0.908 96 V CB 1.788 33.636 31.823 0.041 0.000 0.985 96 V HN 0.458 nan 8.190 nan 0.000 0.454 97 V N 4.907 124.669 119.914 -0.254 0.000 2.540 97 V HA 0.551 4.671 4.120 -0.000 0.000 0.302 97 V C -0.841 175.028 176.094 -0.374 0.000 1.035 97 V CA -0.536 61.634 62.300 -0.217 0.000 0.873 97 V CB 1.711 33.471 31.823 -0.105 0.000 0.992 97 V HN 0.661 nan 8.190 nan 0.000 0.428 98 F N 1.970 121.908 119.950 -0.020 0.000 2.458 98 F HA 0.724 5.251 4.527 -0.000 0.000 0.336 98 F C 1.056 176.890 175.800 0.058 0.000 1.114 98 F CA -0.392 57.614 58.000 0.010 0.000 0.987 98 F CB 1.720 40.671 39.000 -0.082 0.000 1.130 98 F HN 0.627 nan 8.300 nan 0.000 0.458 99 G N 0.866 109.833 108.800 0.278 0.000 2.684 99 G HA2 0.332 4.292 3.960 -0.000 0.000 0.255 99 G HA3 0.332 4.292 3.960 -0.000 0.000 0.255 99 G C 1.109 176.187 174.900 0.295 0.000 1.219 99 G CA -0.208 45.023 45.100 0.218 0.000 0.901 99 G HN 0.925 nan 8.290 nan 0.000 0.548 100 G N -0.985 107.941 108.800 0.210 0.000 2.462 100 G HA2 0.382 4.341 3.960 -0.000 0.000 0.220 100 G HA3 0.382 4.341 3.960 -0.000 0.000 0.220 100 G C 1.108 176.161 174.900 0.255 0.000 1.121 100 G CA 1.136 46.358 45.100 0.202 0.000 0.758 100 G HN 2.116 nan 8.290 nan 0.000 0.559 101 G N -2.651 106.281 108.800 0.220 0.000 2.663 101 G HA2 0.278 4.238 3.960 -0.000 0.000 0.686 101 G HA3 0.278 4.238 3.960 -0.000 0.000 0.686 101 G C -0.620 174.270 174.900 -0.016 0.000 1.288 101 G CA -0.333 44.744 45.100 -0.038 0.000 0.836 101 G HN 0.860 nan 8.290 nan 0.000 0.584 102 T N 1.355 115.862 114.554 -0.077 0.000 3.032 102 T HA 0.544 4.894 4.350 -0.000 0.000 0.312 102 T C -0.287 174.446 174.700 0.055 0.000 1.078 102 T CA -0.668 61.458 62.100 0.043 0.000 1.028 102 T CB 1.840 70.781 68.868 0.122 0.000 1.091 102 T HN 0.700 nan 8.240 nan 0.000 0.457 103 Q N 1.680 121.512 119.800 0.053 0.000 2.267 103 Q HA 0.489 4.829 4.340 -0.000 0.000 0.255 103 Q C -0.952 175.111 176.000 0.104 0.000 0.923 103 Q CA -0.825 55.016 55.803 0.064 0.000 0.925 103 Q CB 1.640 30.400 28.738 0.036 0.000 1.195 103 Q HN 0.388 nan 8.270 nan 0.000 0.417 104 L N 3.179 124.497 121.223 0.158 0.000 2.277 104 L HA 0.344 4.684 4.340 -0.000 0.000 0.284 104 L C -0.521 176.412 176.870 0.106 0.000 1.028 104 L CA 0.327 55.263 54.840 0.158 0.000 0.835 104 L CB 1.247 43.490 42.059 0.306 0.000 1.215 104 L HN 0.544 nan 8.230 nan 0.000 0.425 105 T N 4.573 119.162 114.554 0.059 0.000 2.892 105 T HA 0.665 5.015 4.350 -0.000 0.000 0.280 105 T C -0.571 174.169 174.700 0.067 0.000 1.004 105 T CA -0.610 61.516 62.100 0.043 0.000 0.950 105 T CB 0.998 69.852 68.868 -0.023 0.000 1.309 105 T HN 0.413 nan 8.240 nan 0.000 0.592 106 L N 0.745 122.049 121.223 0.134 0.000 2.568 106 L HA 0.515 4.855 4.340 -0.000 0.000 0.262 106 L C 0.452 177.381 176.870 0.098 0.000 0.980 106 L CA -0.725 54.227 54.840 0.186 0.000 0.882 106 L CB 1.565 43.718 42.059 0.157 0.000 1.198 106 L HN 0.912 nan 8.230 nan 0.000 0.425 107 G N 1.903 110.751 108.800 0.081 0.000 3.899 107 G HA2 0.367 4.327 3.960 -0.000 0.000 0.293 107 G HA3 0.367 4.327 3.960 -0.000 0.000 0.293 107 G C -0.041 174.804 174.900 -0.090 0.000 1.054 107 G CA 0.144 45.248 45.100 0.006 0.000 0.846 107 G HN 0.500 nan 8.290 nan 0.000 0.525 108 Q N 0.271 119.945 119.800 -0.211 0.000 2.418 108 Q HA 0.310 4.650 4.340 -0.000 0.000 0.282 108 Q C -2.730 173.091 176.000 -0.299 0.000 1.044 108 Q CA -1.679 53.917 55.803 -0.345 0.000 0.813 108 Q CB 3.070 31.407 28.738 -0.669 0.000 1.428 108 Q HN 0.058 nan 8.270 nan 0.000 0.402 109 P HA 0.007 nan 4.420 nan 0.000 0.271 109 P C -1.034 176.200 177.300 -0.110 0.000 1.233 109 P CA -0.046 62.990 63.100 -0.107 0.000 0.764 109 P CB 0.212 31.872 31.700 -0.065 0.000 0.825 110 K N 2.177 122.579 120.400 0.005 0.000 2.447 110 K HA 0.431 4.751 4.320 -0.000 0.000 0.281 110 K C -0.149 176.548 176.600 0.161 0.000 1.031 110 K CA -0.476 55.910 56.287 0.164 0.000 1.019 110 K CB 0.308 32.953 32.500 0.242 0.000 0.918 110 K HN 0.405 nan 8.250 nan 0.000 0.476 111 A N 2.767 125.718 122.820 0.218 0.000 2.294 111 A HA 0.663 4.983 4.320 -0.000 0.000 0.330 111 A C -0.478 177.247 177.584 0.236 0.000 1.133 111 A CA -0.711 51.434 52.037 0.180 0.000 0.836 111 A CB 1.277 20.358 19.000 0.134 0.000 1.190 111 A HN 0.941 nan 8.150 nan 0.000 0.492 112 A N 1.799 124.724 122.820 0.176 0.000 2.293 112 A HA 0.757 5.077 4.320 -0.000 0.000 0.302 112 A C -2.460 175.191 177.584 0.112 0.000 1.119 112 A CA -1.651 50.486 52.037 0.167 0.000 0.823 112 A CB -0.254 18.825 19.000 0.132 0.000 1.097 112 A HN 0.604 nan 8.150 nan 0.000 0.491 113 P HA 0.175 nan 4.420 nan 0.000 0.272 113 P C -0.400 176.927 177.300 0.045 0.000 1.248 113 P CA 0.030 63.133 63.100 0.006 0.000 0.799 113 P CB 0.443 32.033 31.700 -0.183 0.000 0.997 114 S N -0.251 115.483 115.700 0.057 0.000 2.279 114 S HA 0.251 4.721 4.470 -0.000 0.000 0.176 114 S C -0.583 174.031 174.600 0.024 0.000 1.554 114 S CA -0.548 57.677 58.200 0.043 0.000 1.242 114 S CB 0.123 63.362 63.200 0.066 0.000 1.163 114 S HN 0.090 nan 8.310 nan 0.000 0.449 115 V N 2.980 122.886 119.914 -0.014 0.000 2.555 115 V HA 0.352 4.472 4.120 -0.000 0.000 0.286 115 V C 0.391 176.473 176.094 -0.021 0.000 1.044 115 V CA 0.209 62.489 62.300 -0.033 0.000 1.026 115 V CB 1.059 32.836 31.823 -0.077 0.000 0.981 115 V HN 0.713 nan 8.190 nan 0.000 0.480 116 T N 6.474 121.030 114.554 0.003 0.000 2.890 116 T HA 0.453 4.803 4.350 -0.000 0.000 0.295 116 T C -0.766 173.938 174.700 0.007 0.000 0.993 116 T CA -0.319 61.772 62.100 -0.016 0.000 0.979 116 T CB 1.234 70.133 68.868 0.050 0.000 0.967 116 T HN 0.399 nan 8.240 nan 0.000 0.441 117 L N 4.702 125.876 121.223 -0.082 0.000 2.276 117 L HA 0.651 4.990 4.340 -0.000 0.000 0.286 117 L C -1.367 175.465 176.870 -0.065 0.000 1.024 117 L CA -0.606 54.243 54.840 0.015 0.000 0.826 117 L CB -0.198 41.882 42.059 0.034 0.000 1.211 117 L HN 0.502 nan 8.230 nan 0.000 0.422 118 F N 6.861 126.849 119.950 0.062 0.000 2.385 118 F HA 0.635 5.162 4.527 -0.000 0.000 0.336 118 F C -1.748 174.067 175.800 0.024 0.000 1.100 118 F CA -1.364 56.660 58.000 0.040 0.000 1.116 118 F CB 1.044 40.055 39.000 0.019 0.000 1.166 118 F HN 0.448 nan 8.300 nan 0.000 0.511 119 P HA 0.334 nan 4.420 nan 0.000 0.285 119 P C -2.805 174.406 177.300 -0.148 0.000 1.285 119 P CA -2.414 60.671 63.100 -0.026 0.000 0.854 119 P CB 0.634 32.371 31.700 0.062 0.000 1.180 120 P HA -0.002 nan 4.420 nan 0.000 0.261 120 P C 0.473 177.647 177.300 -0.209 0.000 1.183 120 P CA 0.581 63.435 63.100 -0.411 0.000 0.761 120 P CB -0.116 31.125 31.700 -0.765 0.000 0.785 121 S N 1.758 117.386 115.700 -0.120 0.000 2.587 121 S HA 0.055 4.524 4.470 -0.000 0.000 0.260 121 S C 1.383 175.952 174.600 -0.051 0.000 1.353 121 S CA -0.093 58.076 58.200 -0.052 0.000 0.995 121 S CB 0.239 63.415 63.200 -0.041 0.000 0.912 121 S HN 0.348 nan 8.310 nan 0.000 0.568 122 S N 1.208 116.899 115.700 -0.014 0.000 2.348 122 S HA -0.141 4.328 4.470 -0.000 0.000 0.221 122 S C 1.890 176.482 174.600 -0.015 0.000 1.033 122 S CA 1.624 59.822 58.200 -0.003 0.000 1.010 122 S CB -0.658 62.550 63.200 0.012 0.000 0.891 122 S HN 0.835 nan 8.310 nan 0.000 0.442 123 E N 0.969 121.158 120.200 -0.018 0.000 2.051 123 E HA -0.194 4.155 4.350 -0.000 0.000 0.192 123 E C 2.206 178.785 176.600 -0.034 0.000 0.991 123 E CA 0.994 57.381 56.400 -0.021 0.000 0.799 123 E CB -0.211 29.477 29.700 -0.021 0.000 0.748 123 E HN 0.589 nan 8.360 nan 0.000 0.449 124 E N 1.121 121.290 120.200 -0.051 0.000 2.160 124 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 124 E C 2.101 178.659 176.600 -0.071 0.000 0.991 124 E CA 0.750 57.110 56.400 -0.068 0.000 0.810 124 E CB -0.012 29.633 29.700 -0.092 0.000 0.742 124 E HN 0.232 nan 8.360 nan 0.000 0.466 125 L N 0.366 121.546 121.223 -0.071 0.000 2.056 125 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 125 L C 2.776 179.633 176.870 -0.022 0.000 1.078 125 L CA 1.149 55.955 54.840 -0.056 0.000 0.749 125 L CB -0.344 41.690 42.059 -0.043 0.000 0.901 125 L HN 0.182 nan 8.230 nan 0.000 0.433 126 Q N 0.668 120.459 119.800 -0.015 0.000 2.234 126 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 126 Q C 1.872 177.865 176.000 -0.011 0.000 0.980 126 Q CA 1.715 57.514 55.803 -0.006 0.000 0.869 126 Q CB -0.209 28.527 28.738 -0.004 0.000 0.912 126 Q HN 0.434 nan 8.270 nan 0.000 0.436 127 A N -0.033 122.773 122.820 -0.022 0.000 2.252 127 A HA 0.075 4.395 4.320 -0.000 0.000 0.207 127 A C 0.614 178.184 177.584 -0.024 0.000 1.194 127 A CA 0.648 52.670 52.037 -0.025 0.000 0.809 127 A CB -0.523 18.457 19.000 -0.034 0.000 0.814 127 A HN 0.577 nan 8.150 nan 0.000 0.482 128 N N -1.151 117.537 118.700 -0.019 0.000 2.747 128 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 128 N C -0.768 174.725 175.510 -0.027 0.000 1.107 128 N CA 1.143 54.185 53.050 -0.013 0.000 0.707 128 N CB -0.909 37.574 38.487 -0.006 0.000 1.054 128 N HN 0.482 nan 8.380 nan 0.000 0.555 129 K N -0.381 119.990 120.400 -0.049 0.000 2.444 129 K HA 0.900 5.220 4.320 -0.000 0.000 0.252 129 K C -0.897 175.632 176.600 -0.118 0.000 0.993 129 K CA -0.361 55.882 56.287 -0.073 0.000 0.847 129 K CB 1.968 34.423 32.500 -0.076 0.000 1.340 129 K HN 0.182 nan 8.250 nan 0.000 0.446 130 A N 0.825 123.554 122.820 -0.151 0.000 2.456 130 A HA 0.584 4.904 4.320 -0.000 0.000 0.288 130 A C -1.187 176.245 177.584 -0.253 0.000 1.042 130 A CA -0.500 51.383 52.037 -0.256 0.000 0.738 130 A CB 1.291 20.116 19.000 -0.293 0.000 1.266 130 A HN 0.438 nan 8.150 nan 0.000 0.407 131 T N 3.184 117.580 114.554 -0.263 0.000 2.937 131 T HA 0.503 4.853 4.350 -0.000 0.000 0.297 131 T C -0.592 173.991 174.700 -0.194 0.000 0.991 131 T CA -0.220 61.760 62.100 -0.199 0.000 0.990 131 T CB 0.640 69.447 68.868 -0.102 0.000 0.991 131 T HN 0.504 nan 8.240 nan 0.000 0.440 132 L N 3.283 124.371 121.223 -0.225 0.000 2.292 132 L HA 0.639 4.979 4.340 -0.000 0.000 0.284 132 L C -0.349 176.530 176.870 0.015 0.000 1.065 132 L CA -0.885 53.883 54.840 -0.120 0.000 0.806 132 L CB 1.196 43.162 42.059 -0.156 0.000 1.175 132 L HN 0.317 nan 8.230 nan 0.000 0.431 133 V N 2.757 122.762 119.914 0.151 0.000 2.350 133 V HA 0.201 4.321 4.120 -0.000 0.000 0.285 133 V C -0.233 175.999 176.094 0.229 0.000 1.014 133 V CA -0.577 61.789 62.300 0.110 0.000 0.831 133 V CB 1.589 33.438 31.823 0.042 0.000 1.000 133 V HN 0.877 nan 8.190 nan 0.000 0.433 134 c N 7.417 126.159 118.600 0.237 0.000 2.330 134 c HA 0.749 5.319 4.570 -0.000 0.000 0.344 134 c C -0.202 173.899 174.090 0.017 0.000 1.273 134 c CA -0.426 55.980 56.329 0.128 0.000 1.879 134 c CB -0.497 42.001 42.510 -0.020 0.000 2.376 134 c HN 0.850 nan 8.230 nan 0.000 0.534 135 L N 7.983 129.236 121.223 0.049 0.000 2.415 135 L HA 0.517 4.856 4.340 -0.000 0.000 0.268 135 L C -0.439 176.462 176.870 0.052 0.000 0.984 135 L CA -0.237 54.632 54.840 0.048 0.000 0.853 135 L CB 1.064 43.183 42.059 0.101 0.000 1.215 135 L HN 0.568 nan 8.230 nan 0.000 0.419 136 I N 2.357 122.955 120.570 0.046 0.000 2.353 136 I HA 0.578 4.748 4.170 -0.000 0.000 0.293 136 I C 0.323 176.572 176.117 0.221 0.000 0.992 136 I CA -0.150 61.188 61.300 0.062 0.000 1.268 136 I CB 1.663 39.618 38.000 -0.075 0.000 1.387 136 I HN 0.633 nan 8.210 nan 0.000 0.478 137 S N 2.808 118.656 115.700 0.246 0.000 2.607 137 S HA 0.376 4.846 4.470 -0.000 0.000 0.273 137 S C -0.841 173.904 174.600 0.241 0.000 1.148 137 S CA -0.890 57.456 58.200 0.244 0.000 0.833 137 S CB 2.029 65.305 63.200 0.126 0.000 1.130 137 S HN 0.775 nan 8.310 nan 0.000 0.470 138 D N 0.908 121.376 120.400 0.113 0.000 2.812 138 D HA -0.137 4.503 4.640 -0.000 0.000 0.237 138 D C -0.574 175.820 176.300 0.157 0.000 1.162 138 D CA 1.511 55.556 54.000 0.075 0.000 0.740 138 D CB -1.441 39.403 40.800 0.073 0.000 1.000 138 D HN 0.610 nan 8.370 nan 0.000 0.416 139 F N -1.002 118.981 119.950 0.056 0.000 2.629 139 F HA 0.790 5.317 4.527 -0.000 0.000 0.316 139 F C -1.210 174.652 175.800 0.103 0.000 1.081 139 F CA -1.334 56.655 58.000 -0.018 0.000 0.954 139 F CB 1.750 40.597 39.000 -0.256 0.000 1.337 139 F HN -0.068 nan 8.300 nan 0.000 0.474 140 Y N 1.855 122.219 120.300 0.107 0.000 2.474 140 Y HA 0.513 5.063 4.550 -0.000 0.000 0.326 140 Y C -2.972 173.059 175.900 0.219 0.000 1.160 140 Y CA -1.887 56.243 58.100 0.049 0.000 1.056 140 Y CB 2.525 41.007 38.460 0.038 0.000 1.330 140 Y HN 0.569 nan 8.280 nan 0.000 0.447 141 P HA 0.239 nan 4.420 nan 0.000 0.282 141 P C -0.264 176.722 177.300 -0.524 0.000 1.287 141 P CA -0.297 62.245 63.100 -0.930 0.000 0.792 141 P CB 0.916 32.180 31.700 -0.727 0.000 1.163 142 G N -0.519 107.641 108.800 -1.068 0.000 2.778 142 G HA2 0.422 4.382 3.960 -0.000 0.000 0.287 142 G HA3 0.422 4.382 3.960 -0.000 0.000 0.287 142 G C -0.141 174.724 174.900 -0.059 0.000 0.747 142 G CA -0.037 44.710 45.100 -0.589 0.000 1.961 142 G HN 0.650 nan 8.290 nan 0.000 0.539 143 A N 1.875 124.777 122.820 0.137 0.000 2.667 143 A HA 0.592 4.911 4.320 -0.000 0.000 0.291 143 A C -0.333 177.290 177.584 0.065 0.000 1.123 143 A CA -0.269 51.815 52.037 0.078 0.000 0.832 143 A CB 0.652 19.672 19.000 0.033 0.000 1.396 143 A HN 1.489 nan 8.150 nan 0.000 0.401 144 V N -1.055 118.833 119.914 -0.043 0.000 3.158 144 V HA 1.002 5.122 4.120 -0.000 0.000 0.315 144 V C -0.302 175.749 176.094 -0.072 0.000 1.148 144 V CA -0.764 61.454 62.300 -0.136 0.000 1.042 144 V CB 1.849 33.441 31.823 -0.385 0.000 1.101 144 V HN 0.689 nan 8.190 nan 0.000 0.448 145 T N 1.240 115.744 114.554 -0.084 0.000 3.066 145 T HA 0.554 4.903 4.350 -0.000 0.000 0.318 145 T C -0.704 173.945 174.700 -0.084 0.000 0.979 145 T CA -0.268 61.798 62.100 -0.056 0.000 1.025 145 T CB 1.123 69.970 68.868 -0.035 0.000 1.002 145 T HN 0.746 nan 8.240 nan 0.000 0.453 146 V N 2.316 122.184 119.914 -0.078 0.000 2.539 146 V HA 0.930 5.050 4.120 -0.000 0.000 0.292 146 V C 0.137 176.170 176.094 -0.101 0.000 1.045 146 V CA -0.767 61.448 62.300 -0.141 0.000 0.945 146 V CB 1.462 33.196 31.823 -0.149 0.000 0.993 146 V HN 1.038 nan 8.190 nan 0.000 0.464 147 A N 3.641 126.344 122.820 -0.196 0.000 2.437 147 A HA 0.715 5.035 4.320 -0.000 0.000 0.293 147 A C -1.640 175.855 177.584 -0.148 0.000 1.038 147 A CA -0.592 51.402 52.037 -0.072 0.000 0.708 147 A CB 0.816 19.802 19.000 -0.022 0.000 1.251 147 A HN 0.748 nan 8.150 nan 0.000 0.409 148 W N 1.867 123.188 121.300 0.035 0.000 2.417 148 W HA 0.660 5.320 4.660 -0.000 0.000 0.317 148 W C 0.362 176.912 176.519 0.053 0.000 1.121 148 W CA -0.103 57.276 57.345 0.058 0.000 1.208 148 W CB 1.441 30.948 29.460 0.079 0.000 1.253 148 W HN 0.547 nan 8.180 nan 0.000 0.533 149 K N 1.943 122.500 120.400 0.262 0.000 2.468 149 K HA 0.749 5.069 4.320 -0.000 0.000 0.252 149 K C -1.103 175.543 176.600 0.077 0.000 0.932 149 K CA -1.093 55.276 56.287 0.136 0.000 0.794 149 K CB 2.260 34.796 32.500 0.060 0.000 1.241 149 K HN 0.451 nan 8.250 nan 0.000 0.428 150 A N 2.666 125.451 122.820 -0.059 0.000 2.285 150 A HA 0.408 4.728 4.320 -0.000 0.000 0.310 150 A C -0.881 176.597 177.584 -0.177 0.000 1.266 150 A CA -0.404 51.422 52.037 -0.351 0.000 0.832 150 A CB 0.237 18.762 19.000 -0.792 0.000 1.163 150 A HN 0.855 nan 8.150 nan 0.000 0.499 151 D N 2.616 122.928 120.400 -0.146 0.000 2.812 151 D HA -0.176 4.464 4.640 -0.000 0.000 0.237 151 D C 1.060 177.346 176.300 -0.024 0.000 1.162 151 D CA 1.715 55.681 54.000 -0.056 0.000 0.740 151 D CB -1.437 39.355 40.800 -0.013 0.000 1.000 151 D HN 0.904 nan 8.370 nan 0.000 0.416 152 S N -2.176 113.510 115.700 -0.022 0.000 1.577 152 S HA -0.335 4.134 4.470 -0.000 0.000 0.240 152 S C 0.733 175.335 174.600 0.004 0.000 0.755 152 S CA 1.642 59.838 58.200 -0.007 0.000 1.398 152 S CB -0.856 62.340 63.200 -0.006 0.000 1.552 152 S HN 0.790 nan 8.310 nan 0.000 0.510 153 S N 5.252 120.958 115.700 0.010 0.000 2.558 153 S HA 0.309 4.779 4.470 -0.000 0.000 0.291 153 S C -2.335 172.284 174.600 0.031 0.000 1.306 153 S CA -0.797 57.417 58.200 0.023 0.000 1.056 153 S CB 0.316 63.537 63.200 0.036 0.000 0.836 153 S HN 0.219 nan 8.310 nan 0.000 0.504 154 P HA 0.248 nan 4.420 nan 0.000 0.271 154 P C -1.277 176.067 177.300 0.074 0.000 1.233 154 P CA -0.371 62.763 63.100 0.057 0.000 0.789 154 P CB 0.454 32.184 31.700 0.050 0.000 0.951 155 V N 2.056 122.036 119.914 0.110 0.000 2.668 155 V HA 0.290 4.410 4.120 -0.000 0.000 0.304 155 V C 0.507 176.682 176.094 0.135 0.000 1.071 155 V CA -0.285 62.087 62.300 0.121 0.000 0.894 155 V CB 1.943 33.860 31.823 0.157 0.000 1.008 155 V HN 0.557 nan 8.190 nan 0.000 0.425 156 K N 2.195 122.651 120.400 0.093 0.000 2.485 156 K HA 0.421 4.741 4.320 -0.000 0.000 0.200 156 K C 0.919 177.549 176.600 0.051 0.000 1.352 156 K CA 0.497 56.835 56.287 0.085 0.000 0.953 156 K CB 1.074 33.617 32.500 0.072 0.000 1.387 156 K HN 0.739 nan 8.250 nan 0.000 0.512 157 A N 1.543 124.386 122.820 0.039 0.000 2.553 157 A HA 0.349 4.669 4.320 -0.000 0.000 0.258 157 A C 0.711 178.290 177.584 -0.008 0.000 1.069 157 A CA 1.232 53.281 52.037 0.020 0.000 0.767 157 A CB -0.951 18.063 19.000 0.024 0.000 0.997 157 A HN 0.557 nan 8.150 nan 0.000 0.512 158 G N 1.358 110.146 108.800 -0.019 0.000 2.452 158 G HA2 0.092 4.052 3.960 -0.000 0.000 0.275 158 G HA3 0.092 4.052 3.960 -0.000 0.000 0.275 158 G C -0.375 174.465 174.900 -0.099 0.000 1.131 158 G CA -0.080 44.987 45.100 -0.054 0.000 1.031 158 G HN 1.596 nan 8.290 nan 0.000 0.511 159 V N 0.340 120.222 119.914 -0.053 0.000 2.709 159 V HA 0.793 4.913 4.120 -0.000 0.000 0.308 159 V C -0.382 175.734 176.094 0.036 0.000 1.062 159 V CA -1.080 61.187 62.300 -0.055 0.000 0.901 159 V CB 2.084 33.916 31.823 0.016 0.000 1.003 159 V HN 0.406 nan 8.190 nan 0.000 0.425 160 E N 1.546 121.795 120.200 0.080 0.000 2.336 160 E HA 0.793 5.143 4.350 -0.000 0.000 0.267 160 E C -1.128 175.605 176.600 0.221 0.000 0.906 160 E CA -0.605 55.878 56.400 0.138 0.000 0.781 160 E CB 2.574 32.347 29.700 0.122 0.000 1.261 160 E HN 0.691 nan 8.360 nan 0.000 0.436 161 T N 0.619 115.288 114.554 0.193 0.000 3.295 161 T HA 0.237 4.587 4.350 -0.000 0.000 0.331 161 T C 0.030 174.823 174.700 0.155 0.000 1.142 161 T CA -0.797 61.414 62.100 0.185 0.000 1.078 161 T CB 1.395 70.358 68.868 0.158 0.000 1.150 161 T HN 0.593 nan 8.240 nan 0.000 0.465 162 T N 0.781 115.434 114.554 0.164 0.000 2.689 162 T HA 0.491 4.841 4.350 -0.000 0.000 0.308 162 T C 0.181 174.954 174.700 0.121 0.000 1.021 162 T CA -0.285 61.899 62.100 0.140 0.000 0.973 162 T CB 0.404 69.362 68.868 0.149 0.000 1.113 162 T HN 0.442 nan 8.240 nan 0.000 0.522 163 T N 2.513 117.136 114.554 0.115 0.000 2.797 163 T HA 0.522 4.872 4.350 -0.000 0.000 0.279 163 T C -2.538 172.255 174.700 0.154 0.000 0.991 163 T CA -0.858 61.316 62.100 0.123 0.000 0.979 163 T CB 1.130 70.059 68.868 0.102 0.000 0.943 163 T HN 0.535 nan 8.240 nan 0.000 0.444 164 P HA 0.049 nan 4.420 nan 0.000 0.263 164 P C -0.818 176.614 177.300 0.219 0.000 1.162 164 P CA 0.170 63.463 63.100 0.323 0.000 0.758 164 P CB 0.205 32.174 31.700 0.448 0.000 0.773 165 S N 1.583 117.327 115.700 0.074 0.000 2.614 165 S HA 0.376 4.846 4.470 -0.000 0.000 0.288 165 S C -0.584 173.792 174.600 -0.373 0.000 1.137 165 S CA -1.185 56.948 58.200 -0.110 0.000 0.992 165 S CB 1.391 64.566 63.200 -0.042 0.000 1.026 165 S HN 0.345 nan 8.310 nan 0.000 0.486 166 K N 2.432 122.459 120.400 -0.621 0.000 2.484 166 K HA 0.047 4.367 4.320 -0.000 0.000 0.280 166 K C 0.415 176.803 176.600 -0.352 0.000 1.013 166 K CA 0.278 56.122 56.287 -0.738 0.000 1.029 166 K CB 0.370 32.519 32.500 -0.585 0.000 0.902 166 K HN 0.724 nan 8.250 nan 0.000 0.481 167 Q N 1.125 120.752 119.800 -0.289 0.000 2.225 167 Q HA 0.025 4.365 4.340 -0.000 0.000 0.177 167 Q C 1.121 177.055 176.000 -0.110 0.000 1.073 167 Q CA -0.260 55.452 55.803 -0.152 0.000 1.134 167 Q CB 0.576 29.247 28.738 -0.111 0.000 1.210 167 Q HN 0.736 nan 8.270 nan 0.000 0.599 168 S N 0.455 116.114 115.700 -0.069 0.000 2.387 168 S HA -0.103 4.367 4.470 -0.000 0.000 0.226 168 S C 1.066 175.641 174.600 -0.042 0.000 1.026 168 S CA 1.525 59.695 58.200 -0.049 0.000 0.972 168 S CB -0.258 62.922 63.200 -0.032 0.000 0.814 168 S HN 0.647 nan 8.310 nan 0.000 0.477 169 N N 0.875 119.551 118.700 -0.040 0.000 2.322 169 N HA 0.180 4.920 4.740 -0.000 0.000 0.216 169 N C -0.034 175.459 175.510 -0.027 0.000 1.144 169 N CA 0.355 53.388 53.050 -0.028 0.000 0.830 169 N CB -1.125 37.351 38.487 -0.019 0.000 1.034 169 N HN 0.468 nan 8.380 nan 0.000 0.484 170 N N -1.574 117.099 118.700 -0.045 0.000 2.900 170 N HA -0.228 4.512 4.740 -0.000 0.000 0.240 170 N C -0.761 174.765 175.510 0.026 0.000 0.953 170 N CA 1.354 54.387 53.050 -0.027 0.000 0.950 170 N CB -0.810 37.685 38.487 0.014 0.000 1.102 170 N HN 0.467 nan 8.380 nan 0.000 0.593 171 K N -0.208 120.194 120.400 0.003 0.000 2.102 171 K HA 0.330 4.650 4.320 -0.000 0.000 0.244 171 K C -0.209 176.317 176.600 -0.124 0.000 1.021 171 K CA -0.124 56.197 56.287 0.056 0.000 0.913 171 K CB 0.461 32.967 32.500 0.010 0.000 1.062 171 K HN 0.059 nan 8.250 nan 0.000 0.485 172 Y N -0.621 119.377 120.300 -0.504 0.000 2.488 172 Y HA 0.548 5.098 4.550 -0.000 0.000 0.325 172 Y C 0.084 175.507 175.900 -0.794 0.000 1.204 172 Y CA -0.770 56.871 58.100 -0.765 0.000 1.229 172 Y CB 2.017 39.797 38.460 -1.133 0.000 1.274 172 Y HN 0.589 nan 8.280 nan 0.000 0.493 173 A N 0.567 123.276 122.820 -0.186 0.000 2.594 173 A HA 0.916 5.236 4.320 -0.000 0.000 0.295 173 A C -1.630 176.131 177.584 0.295 0.000 1.071 173 A CA -0.119 52.018 52.037 0.168 0.000 0.685 173 A CB 1.253 20.286 19.000 0.056 0.000 1.285 173 A HN 0.942 nan 8.150 nan 0.000 0.405 174 A N 0.013 123.010 122.820 0.296 0.000 2.533 174 A HA 0.992 5.312 4.320 -0.000 0.000 0.293 174 A C -0.437 177.204 177.584 0.095 0.000 1.228 174 A CA -0.155 51.998 52.037 0.193 0.000 0.689 174 A CB 1.194 20.308 19.000 0.190 0.000 1.303 174 A HN 1.695 nan 8.150 nan 0.000 0.444 175 S N -0.841 114.892 115.700 0.055 0.000 2.579 175 S HA 0.831 5.301 4.470 -0.000 0.000 0.272 175 S C -0.951 173.606 174.600 -0.072 0.000 1.141 175 S CA -0.405 57.758 58.200 -0.061 0.000 0.843 175 S CB 1.725 64.893 63.200 -0.053 0.000 1.122 175 S HN 1.470 nan 8.310 nan 0.000 0.468 176 S N 0.924 116.485 115.700 -0.232 0.000 2.605 176 S HA 0.580 5.050 4.470 -0.000 0.000 0.279 176 S C -2.276 172.304 174.600 -0.032 0.000 1.166 176 S CA -0.520 57.704 58.200 0.040 0.000 0.975 176 S CB 0.359 63.745 63.200 0.311 0.000 1.111 176 S HN 0.558 nan 8.310 nan 0.000 0.465 177 Y N 3.574 123.950 120.300 0.128 0.000 2.328 177 Y HA 0.624 5.174 4.550 -0.000 0.000 0.337 177 Y C -0.150 175.528 175.900 -0.371 0.000 0.966 177 Y CA -0.999 57.053 58.100 -0.079 0.000 1.136 177 Y CB 1.393 39.811 38.460 -0.070 0.000 1.170 177 Y HN 0.547 nan 8.280 nan 0.000 0.470 178 L N 3.158 124.016 121.223 -0.609 0.000 2.275 178 L HA 0.576 4.915 4.340 -0.000 0.000 0.288 178 L C -0.420 176.210 176.870 -0.401 0.000 1.046 178 L CA -0.064 54.316 54.840 -0.767 0.000 0.805 178 L CB 1.075 42.337 42.059 -1.329 0.000 1.193 178 L HN 0.524 nan 8.230 nan 0.000 0.426 179 S N 6.261 121.795 115.700 -0.277 0.000 2.442 179 S HA 0.786 5.256 4.470 -0.000 0.000 0.297 179 S C -0.494 174.005 174.600 -0.168 0.000 1.131 179 S CA -0.479 57.606 58.200 -0.190 0.000 1.092 179 S CB 0.715 63.836 63.200 -0.131 0.000 0.998 179 S HN 0.559 nan 8.310 nan 0.000 0.478 180 L N 1.924 123.053 121.223 -0.157 0.000 2.415 180 L HA 0.592 4.932 4.340 -0.000 0.000 0.256 180 L C 0.168 177.008 176.870 -0.051 0.000 1.010 180 L CA -0.996 53.787 54.840 -0.095 0.000 0.826 180 L CB 2.459 44.446 42.059 -0.121 0.000 1.405 180 L HN 0.630 nan 8.230 nan 0.000 0.410 181 T N -2.882 111.679 114.554 0.010 0.000 2.845 181 T HA 0.319 4.669 4.350 -0.000 0.000 0.288 181 T C -2.113 172.641 174.700 0.090 0.000 0.980 181 T CA -1.867 60.251 62.100 0.031 0.000 1.071 181 T CB 1.533 70.424 68.868 0.039 0.000 0.941 181 T HN 0.289 nan 8.240 nan 0.000 0.487 182 P HA -0.153 nan 4.420 nan 0.000 0.218 182 P C 1.148 178.573 177.300 0.208 0.000 1.150 182 P CA 1.132 64.330 63.100 0.163 0.000 0.841 182 P CB 0.114 31.874 31.700 0.100 0.000 0.784 183 E N -0.626 119.658 120.200 0.140 0.000 2.077 183 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 183 E C 2.156 178.853 176.600 0.161 0.000 0.989 183 E CA 1.259 57.733 56.400 0.124 0.000 0.800 183 E CB -0.721 29.031 29.700 0.086 0.000 0.746 183 E HN 0.417 nan 8.360 nan 0.000 0.452 184 Q N -0.536 119.382 119.800 0.196 0.000 2.079 184 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 184 Q C 1.960 178.195 176.000 0.392 0.000 0.974 184 Q CA 1.064 57.037 55.803 0.283 0.000 0.840 184 Q CB -0.380 28.505 28.738 0.245 0.000 0.898 184 Q HN 0.495 nan 8.270 nan 0.000 0.430 185 W N 2.176 123.553 121.300 0.128 0.000 2.364 185 W HA -0.196 4.464 4.660 -0.000 0.000 0.281 185 W C 0.964 177.602 176.519 0.198 0.000 1.219 185 W CA 1.205 58.617 57.345 0.111 0.000 1.220 185 W CB 0.159 29.608 29.460 -0.018 0.000 1.127 185 W HN 0.086 nan 8.180 nan 0.000 0.556 186 K N 0.340 120.777 120.400 0.063 0.000 2.067 186 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 186 K C 2.484 179.056 176.600 -0.046 0.000 1.048 186 K CA 1.589 57.833 56.287 -0.071 0.000 0.954 186 K CB -0.497 32.024 32.500 0.035 0.000 0.737 186 K HN 0.037 nan 8.250 nan 0.000 0.444 187 S N 1.138 116.861 115.700 0.039 0.000 2.369 187 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 187 S C 1.126 175.662 174.600 -0.107 0.000 1.043 187 S CA 0.890 59.072 58.200 -0.031 0.000 1.074 187 S CB -1.002 62.182 63.200 -0.026 0.000 0.962 187 S HN 0.234 nan 8.310 nan 0.000 0.433 188 H N 1.032 120.076 119.070 -0.044 0.000 2.745 188 H HA 0.290 4.846 4.556 -0.000 0.000 0.373 188 H C 1.348 176.563 175.328 -0.188 0.000 1.226 188 H CA 0.173 56.135 56.048 -0.142 0.000 1.435 188 H CB 0.459 30.045 29.762 -0.294 0.000 1.461 188 H HN 0.355 nan 8.280 nan 0.000 0.616 189 R N 0.109 120.559 120.500 -0.084 0.000 2.254 189 R HA 0.079 4.419 4.340 -0.000 0.000 0.193 189 R C -0.083 176.146 176.300 -0.119 0.000 0.929 189 R CA 0.362 56.395 56.100 -0.112 0.000 1.038 189 R CB 0.571 30.820 30.300 -0.086 0.000 1.009 189 R HN 0.585 nan 8.270 nan 0.000 0.512 190 S N -0.828 114.786 115.700 -0.143 0.000 2.560 190 S HA 0.384 4.854 4.470 -0.000 0.000 0.283 190 S C -1.407 173.113 174.600 -0.133 0.000 1.141 190 S CA -1.018 57.141 58.200 -0.068 0.000 0.902 190 S CB 0.776 63.959 63.200 -0.028 0.000 1.104 190 S HN 0.058 nan 8.310 nan 0.000 0.454 191 Y N 1.564 121.921 120.300 0.094 0.000 2.446 191 Y HA 0.751 5.301 4.550 -0.000 0.000 0.338 191 Y C 0.588 176.600 175.900 0.186 0.000 1.055 191 Y CA -0.333 57.872 58.100 0.175 0.000 1.101 191 Y CB 2.413 41.049 38.460 0.295 0.000 1.221 191 Y HN 0.967 nan 8.280 nan 0.000 0.460 192 S N 0.624 116.510 115.700 0.310 0.000 2.571 192 S HA 0.449 4.919 4.470 -0.000 0.000 0.284 192 S C -1.225 173.379 174.600 0.005 0.000 1.128 192 S CA -0.850 57.434 58.200 0.139 0.000 0.970 192 S CB 1.021 64.250 63.200 0.049 0.000 1.039 192 S HN 0.791 nan 8.310 nan 0.000 0.485 193 c N 3.650 122.132 118.600 -0.197 0.000 2.325 193 c HA 0.620 5.190 4.570 -0.000 0.000 0.347 193 c C -0.013 173.844 174.090 -0.387 0.000 1.263 193 c CA -0.017 55.941 56.329 -0.619 0.000 1.806 193 c CB -0.218 41.870 42.510 -0.702 0.000 2.405 193 c HN 0.987 nan 8.230 nan 0.000 0.537 194 Q N 5.105 124.664 119.800 -0.401 0.000 2.327 194 Q HA 0.634 4.974 4.340 -0.000 0.000 0.270 194 Q C -1.530 174.332 176.000 -0.231 0.000 1.022 194 Q CA -0.405 55.256 55.803 -0.236 0.000 0.773 194 Q CB 1.475 30.121 28.738 -0.153 0.000 1.251 194 Q HN 0.684 nan 8.270 nan 0.000 0.457 195 V N 3.158 122.961 119.914 -0.186 0.000 2.547 195 V HA 0.515 4.635 4.120 -0.000 0.000 0.299 195 V C -0.237 175.790 176.094 -0.110 0.000 1.040 195 V CA -0.464 61.735 62.300 -0.168 0.000 0.913 195 V CB 1.996 33.705 31.823 -0.190 0.000 0.992 195 V HN 0.825 nan 8.190 nan 0.000 0.449 196 T N 3.940 118.439 114.554 -0.092 0.000 2.833 196 T HA 0.357 4.707 4.350 -0.000 0.000 0.297 196 T C -0.690 174.003 174.700 -0.012 0.000 1.015 196 T CA -0.231 61.839 62.100 -0.050 0.000 0.963 196 T CB -0.023 68.816 68.868 -0.048 0.000 0.955 196 T HN 0.774 nan 8.240 nan 0.000 0.449 197 H N 3.388 122.390 119.070 -0.114 0.000 2.887 197 H HA 0.209 4.765 4.556 -0.000 0.000 0.300 197 H C -0.452 174.840 175.328 -0.059 0.000 1.038 197 H CA -0.424 55.557 56.048 -0.112 0.000 1.352 197 H CB 0.416 30.088 29.762 -0.149 0.000 1.473 197 H HN 0.829 nan 8.280 nan 0.000 0.503 198 E N 3.612 123.619 120.200 -0.321 0.000 2.240 198 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 198 E C 0.987 177.483 176.600 -0.174 0.000 1.385 198 E CA 0.644 56.866 56.400 -0.297 0.000 0.686 198 E CB -1.289 28.129 29.700 -0.469 0.000 1.125 198 E HN 1.194 nan 8.360 nan 0.000 0.359 199 G N -0.493 108.244 108.800 -0.105 0.000 2.812 199 G HA2 -0.393 3.566 3.960 -0.000 0.000 0.219 199 G HA3 -0.393 3.566 3.960 -0.000 0.000 0.219 199 G C 0.612 175.482 174.900 -0.050 0.000 1.275 199 G CA 0.134 45.194 45.100 -0.067 0.000 0.769 199 G HN 0.541 nan 8.290 nan 0.000 0.527 200 S N 0.681 116.352 115.700 -0.049 0.000 2.572 200 S HA 0.476 4.946 4.470 -0.000 0.000 0.267 200 S C 0.322 174.909 174.600 -0.021 0.000 1.361 200 S CA 1.186 59.373 58.200 -0.022 0.000 1.009 200 S CB 0.973 64.176 63.200 0.006 0.000 0.888 200 S HN 0.869 nan 8.310 nan 0.000 0.553 201 T N 1.769 116.310 114.554 -0.022 0.000 3.298 201 T HA 0.221 4.571 4.350 -0.000 0.000 0.318 201 T C -0.492 174.184 174.700 -0.041 0.000 1.165 201 T CA -0.465 61.613 62.100 -0.036 0.000 1.557 201 T CB 0.189 69.034 68.868 -0.039 0.000 0.898 201 T HN 0.335 nan 8.240 nan 0.000 0.585 202 V N 2.624 122.513 119.914 -0.042 0.000 2.637 202 V HA 0.389 4.509 4.120 -0.000 0.000 0.296 202 V C 0.496 176.547 176.094 -0.072 0.000 1.046 202 V CA -0.107 62.165 62.300 -0.047 0.000 1.066 202 V CB 1.030 32.829 31.823 -0.041 0.000 0.968 202 V HN 0.768 nan 8.190 nan 0.000 0.483 203 E N 4.344 124.505 120.200 -0.064 0.000 2.308 203 E HA 0.548 4.898 4.350 -0.000 0.000 0.275 203 E C -1.452 175.111 176.600 -0.063 0.000 0.890 203 E CA -0.964 55.389 56.400 -0.078 0.000 0.754 203 E CB 1.751 31.410 29.700 -0.068 0.000 1.207 203 E HN 0.501 nan 8.360 nan 0.000 0.426 204 K N 1.857 122.213 120.400 -0.074 0.000 2.395 204 K HA 0.611 4.931 4.320 -0.000 0.000 0.247 204 K C -1.054 175.533 176.600 -0.023 0.000 0.973 204 K CA -0.839 55.420 56.287 -0.047 0.000 0.828 204 K CB 2.112 34.580 32.500 -0.054 0.000 1.272 204 K HN 0.616 nan 8.250 nan 0.000 0.439 205 T N 0.098 114.659 114.554 0.011 0.000 2.916 205 T HA 0.540 4.890 4.350 -0.000 0.000 0.305 205 T C -0.897 173.857 174.700 0.089 0.000 1.119 205 T CA -0.802 61.334 62.100 0.059 0.000 1.008 205 T CB 1.771 70.665 68.868 0.044 0.000 1.129 205 T HN 0.409 nan 8.240 nan 0.000 0.480 206 V N -0.779 119.235 119.914 0.166 0.000 2.876 206 V HA 1.074 5.194 4.120 -0.000 0.000 0.312 206 V C -0.650 175.584 176.094 0.234 0.000 1.085 206 V CA -1.156 61.263 62.300 0.199 0.000 0.945 206 V CB 1.410 33.387 31.823 0.256 0.000 1.017 206 V HN 1.219 nan 8.190 nan 0.000 0.428 207 A N 3.230 126.151 122.820 0.169 0.000 2.423 207 A HA 1.056 5.376 4.320 -0.000 0.000 0.304 207 A C -2.557 175.034 177.584 0.012 0.000 1.104 207 A CA -1.639 50.424 52.037 0.043 0.000 0.757 207 A CB 0.827 19.828 19.000 0.000 0.000 1.313 207 A HN 0.872 nan 8.150 nan 0.000 0.423 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 62.975 63.100 -0.208 0.000 0.800 208 P CB 0.000 31.433 31.700 -0.445 0.000 0.726