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 3cmo_1_X DATA FIRST_RESID 2 DATA SEQUENCE IVMTQSSSSL SASLGDRVTI ScRASQDISN YLNWYQQKPD GTVELLIYYT DATA SEQUENCE SRLQSGVPSR FSGSGSGSDY SLTISNLVPE DIATYYcQQY SKLXFTFGSG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.118 176.117 0.001 0.000 1.063 2 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 2 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 3 V N 6.333 126.254 119.914 0.012 0.000 2.364 3 V HA 0.400 4.520 4.120 0.000 0.000 0.272 3 V C 0.313 176.424 176.094 0.028 0.000 1.036 3 V CA -0.346 61.970 62.300 0.027 0.000 0.880 3 V CB 1.328 33.170 31.823 0.032 0.000 0.991 3 V HN 0.504 nan 8.190 nan 0.000 0.460 4 M N 4.226 123.847 119.600 0.035 0.000 2.080 4 M HA 0.359 4.839 4.480 0.000 0.000 0.350 4 M C -0.009 176.333 176.300 0.070 0.000 1.173 4 M CA 0.310 55.630 55.300 0.035 0.000 1.052 4 M CB 0.843 33.451 32.600 0.013 0.000 1.577 4 M HN 0.653 nan 8.290 nan 0.000 0.455 5 T N 3.457 118.054 114.554 0.072 0.000 2.863 5 T HA 0.523 4.873 4.350 0.000 0.000 0.285 5 T C -0.850 173.913 174.700 0.105 0.000 1.009 5 T CA -0.476 61.677 62.100 0.088 0.000 0.989 5 T CB 1.215 70.127 68.868 0.072 0.000 1.004 5 T HN 0.682 nan 8.240 nan 0.000 0.455 6 Q N 3.075 122.946 119.800 0.119 0.000 2.456 6 Q HA 0.323 4.663 4.340 0.000 0.000 0.252 6 Q C 0.956 177.020 176.000 0.105 0.000 1.042 6 Q CA -0.571 55.315 55.803 0.138 0.000 0.766 6 Q CB 1.292 30.135 28.738 0.174 0.000 1.196 6 Q HN 0.705 nan 8.270 nan 0.000 0.504 7 S N 0.514 116.268 115.700 0.090 0.000 2.423 7 S HA -0.147 4.323 4.470 0.000 0.000 0.238 7 S C 0.912 175.547 174.600 0.058 0.000 1.028 7 S CA 1.097 59.337 58.200 0.066 0.000 1.000 7 S CB -0.044 63.190 63.200 0.056 0.000 0.797 7 S HN 0.684 nan 8.310 nan 0.000 0.487 8 S N 1.266 117.007 115.700 0.069 0.000 2.452 8 S HA 0.445 4.915 4.470 0.000 0.000 0.284 8 S C 0.893 175.528 174.600 0.058 0.000 1.171 8 S CA -0.298 57.935 58.200 0.056 0.000 1.064 8 S CB 1.663 64.897 63.200 0.057 0.000 0.967 8 S HN 0.328 nan 8.310 nan 0.000 0.484 9 S N 2.065 117.790 115.700 0.041 0.000 2.506 9 S HA 0.248 4.718 4.470 0.000 0.000 0.230 9 S C 0.694 175.312 174.600 0.031 0.000 1.066 9 S CA -0.004 58.217 58.200 0.035 0.000 0.940 9 S CB -0.113 63.102 63.200 0.024 0.000 0.818 9 S HN 0.698 nan 8.310 nan 0.000 0.518 10 S N 0.969 116.685 115.700 0.027 0.000 2.756 10 S HA 0.669 5.139 4.470 0.000 0.000 0.303 10 S C -1.450 173.172 174.600 0.036 0.000 1.135 10 S CA -0.693 57.525 58.200 0.031 0.000 1.066 10 S CB 0.907 64.114 63.200 0.011 0.000 1.008 10 S HN 0.343 nan 8.310 nan 0.000 0.482 11 L N 4.422 125.676 121.223 0.052 0.000 2.317 11 L HA 0.721 5.061 4.340 0.000 0.000 0.281 11 L C -0.117 176.790 176.870 0.061 0.000 1.024 11 L CA 0.131 54.998 54.840 0.045 0.000 0.810 11 L CB 1.768 43.846 42.059 0.033 0.000 1.240 11 L HN 0.639 nan 8.230 nan 0.000 0.427 12 S N 3.770 119.504 115.700 0.057 0.000 2.454 12 S HA 0.964 5.434 4.470 0.000 0.000 0.306 12 S C -0.693 173.946 174.600 0.064 0.000 1.100 12 S CA 0.171 58.421 58.200 0.084 0.000 1.087 12 S CB 0.954 64.212 63.200 0.097 0.000 1.019 12 S HN 1.054 nan 8.310 nan 0.000 0.480 13 A N 3.365 126.225 122.820 0.066 0.000 2.588 13 A HA 0.853 5.173 4.320 0.000 0.000 0.290 13 A C -0.755 176.848 177.584 0.031 0.000 1.136 13 A CA -0.757 51.301 52.037 0.035 0.000 0.681 13 A CB 1.219 20.222 19.000 0.005 0.000 1.282 13 A HN 0.728 nan 8.150 nan 0.000 0.421 14 S N -0.282 115.423 115.700 0.009 0.000 2.681 14 S HA 0.642 5.112 4.470 0.000 0.000 0.299 14 S C -0.216 174.374 174.600 -0.016 0.000 1.113 14 S CA -0.638 57.560 58.200 -0.002 0.000 1.013 14 S CB 0.970 64.167 63.200 -0.005 0.000 1.076 14 S HN 0.566 nan 8.310 nan 0.000 0.534 15 L N 1.864 123.075 121.223 -0.020 0.000 2.499 15 L HA 0.315 4.656 4.340 0.000 0.000 0.273 15 L C 1.534 178.385 176.870 -0.031 0.000 1.195 15 L CA 0.651 55.476 54.840 -0.025 0.000 0.882 15 L CB -0.333 41.712 42.059 -0.024 0.000 1.133 15 L HN 1.132 nan 8.230 nan 0.000 0.483 16 G N 1.648 110.424 108.800 -0.041 0.000 2.234 16 G HA2 -0.217 3.743 3.960 0.000 0.000 0.235 16 G HA3 -0.217 3.743 3.960 0.000 0.000 0.235 16 G C 0.116 174.984 174.900 -0.052 0.000 0.997 16 G CA -0.248 44.825 45.100 -0.044 0.000 0.623 16 G HN 0.612 nan 8.290 nan 0.000 0.514 17 D N 0.305 120.675 120.400 -0.051 0.000 2.362 17 D HA 0.402 5.042 4.640 0.000 0.000 0.242 17 D C 0.780 177.032 176.300 -0.081 0.000 1.132 17 D CA -0.142 53.825 54.000 -0.056 0.000 0.907 17 D CB 0.772 41.546 40.800 -0.044 0.000 1.195 17 D HN 0.429 nan 8.370 nan 0.000 0.429 18 R N 1.170 121.620 120.500 -0.082 0.000 2.202 18 R HA 0.366 4.706 4.340 0.000 0.000 0.334 18 R C -1.174 175.058 176.300 -0.113 0.000 1.036 18 R CA -0.467 55.568 56.100 -0.108 0.000 0.878 18 R CB 0.363 30.607 30.300 -0.094 0.000 1.067 18 R HN 0.135 nan 8.270 nan 0.000 0.457 19 V N 3.785 123.608 119.914 -0.151 0.000 2.547 19 V HA 0.414 4.535 4.120 0.000 0.000 0.299 19 V C -0.110 175.872 176.094 -0.186 0.000 1.040 19 V CA -0.518 61.691 62.300 -0.152 0.000 0.913 19 V CB 2.099 33.824 31.823 -0.164 0.000 0.992 19 V HN 0.823 nan 8.190 nan 0.000 0.449 20 T N 5.390 119.853 114.554 -0.151 0.000 2.848 20 T HA 0.665 5.015 4.350 0.000 0.000 0.285 20 T C -0.569 174.047 174.700 -0.141 0.000 0.995 20 T CA -0.210 61.793 62.100 -0.162 0.000 0.970 20 T CB 1.255 70.057 68.868 -0.109 0.000 0.976 20 T HN 0.391 nan 8.240 nan 0.000 0.441 21 I N 2.267 122.721 120.570 -0.193 0.000 2.389 21 I HA 0.366 4.536 4.170 0.000 0.000 0.288 21 I C 0.237 176.370 176.117 0.026 0.000 0.999 21 I CA -0.603 60.634 61.300 -0.104 0.000 1.129 21 I CB 1.821 39.708 38.000 -0.189 0.000 1.288 21 I HN 0.493 nan 8.210 nan 0.000 0.444 22 S N 4.557 120.334 115.700 0.129 0.000 2.585 22 S HA 0.482 4.952 4.470 0.000 0.000 0.277 22 S C -0.701 174.096 174.600 0.328 0.000 1.241 22 S CA -0.509 57.817 58.200 0.211 0.000 1.041 22 S CB 1.525 64.799 63.200 0.123 0.000 0.987 22 S HN 0.756 nan 8.310 nan 0.000 0.512 23 c N 4.525 123.342 118.600 0.362 0.000 2.642 23 c HA 0.772 5.343 4.570 0.000 0.000 0.344 23 c C -0.975 173.252 174.090 0.229 0.000 1.110 23 c CA -0.788 55.712 56.329 0.284 0.000 1.298 23 c CB 0.366 43.022 42.510 0.242 0.000 1.827 23 c HN 1.103 nan 8.230 nan 0.000 0.467 24 R N 4.698 125.291 120.500 0.155 0.000 2.621 24 R HA 0.880 5.221 4.340 0.000 0.000 0.292 24 R C -0.724 175.635 176.300 0.099 0.000 0.969 24 R CA -0.296 55.890 56.100 0.143 0.000 0.887 24 R CB 1.676 32.038 30.300 0.103 0.000 1.180 24 R HN 0.923 nan 8.270 nan 0.000 0.450 25 A N 1.512 124.395 122.820 0.106 0.000 2.306 25 A HA 0.371 4.691 4.320 0.000 0.000 0.330 25 A C 0.902 178.514 177.584 0.047 0.000 1.146 25 A CA -0.451 51.618 52.037 0.053 0.000 0.827 25 A CB 1.302 20.321 19.000 0.031 0.000 1.178 25 A HN 0.984 nan 8.150 nan 0.000 0.490 26 S N 0.110 115.826 115.700 0.027 0.000 2.447 26 S HA -0.023 4.447 4.470 0.000 0.000 0.233 26 S C 0.599 175.211 174.600 0.020 0.000 1.006 26 S CA 1.169 59.383 58.200 0.023 0.000 0.957 26 S CB -0.498 62.712 63.200 0.017 0.000 0.773 26 S HN 0.972 nan 8.310 nan 0.000 0.507 27 Q N -0.476 119.335 119.800 0.020 0.000 2.522 27 Q HA 0.351 4.691 4.340 0.000 0.000 0.285 27 Q C -1.950 174.066 176.000 0.026 0.000 0.982 27 Q CA -1.011 54.803 55.803 0.018 0.000 0.805 27 Q CB 0.536 29.278 28.738 0.006 0.000 1.457 27 Q HN -0.002 nan 8.270 nan 0.000 0.394 28 D N 2.079 122.495 120.400 0.026 0.000 2.502 28 D HA 0.003 4.643 4.640 0.000 0.000 0.249 28 D C 0.591 176.904 176.300 0.020 0.000 1.188 28 D CA 0.411 54.432 54.000 0.035 0.000 0.890 28 D CB 0.505 41.313 40.800 0.013 0.000 1.140 28 D HN 0.588 nan 8.370 nan 0.000 0.505 29 I N -0.037 120.550 120.570 0.028 0.000 3.891 29 I HA 0.102 4.273 4.170 0.000 0.000 0.331 29 I C 0.441 176.502 176.117 -0.092 0.000 1.406 29 I CA -0.625 60.650 61.300 -0.042 0.000 1.139 29 I CB -0.185 37.731 38.000 -0.140 0.000 1.056 29 I HN 0.080 nan 8.210 nan 0.000 0.399 30 S N 3.235 118.885 115.700 -0.083 0.000 3.477 30 S HA -0.251 4.220 4.470 0.000 0.000 0.371 30 S C 0.791 175.138 174.600 -0.422 0.000 0.965 30 S CA 0.988 59.050 58.200 -0.229 0.000 1.239 30 S CB -1.637 61.385 63.200 -0.297 0.000 0.918 30 S HN 0.881 nan 8.310 nan 0.000 0.498 31 N N -1.901 116.725 118.700 -0.123 0.000 2.857 31 N HA -0.230 4.510 4.740 0.000 0.000 0.242 31 N C -0.309 175.086 175.510 -0.193 0.000 0.983 31 N CA 1.601 54.581 53.050 -0.116 0.000 0.934 31 N CB -1.213 37.092 38.487 -0.304 0.000 1.115 31 N HN 0.800 nan 8.380 nan 0.000 0.593 32 Y N 0.777 120.942 120.300 -0.226 0.000 2.603 32 Y HA 0.333 4.883 4.550 0.000 0.000 0.341 32 Y C 0.592 176.081 175.900 -0.686 0.000 1.272 32 Y CA -0.471 57.220 58.100 -0.682 0.000 1.891 32 Y CB 0.098 37.845 38.460 -1.188 0.000 1.910 32 Y HN 0.085 nan 8.280 nan 0.000 0.432 33 L N 2.516 123.651 121.223 -0.146 0.000 2.409 33 L HA 0.516 4.857 4.340 0.000 0.000 0.272 33 L C -1.274 175.611 176.870 0.025 0.000 0.980 33 L CA -0.476 54.232 54.840 -0.221 0.000 0.826 33 L CB 1.042 42.681 42.059 -0.700 0.000 1.268 33 L HN 0.255 nan 8.230 nan 0.000 0.407 34 N N 3.250 121.971 118.700 0.035 0.000 2.404 34 N HA 0.509 5.249 4.740 0.000 0.000 0.297 34 N C -1.762 173.625 175.510 -0.206 0.000 1.163 34 N CA -0.222 52.844 53.050 0.026 0.000 0.864 34 N CB 1.508 40.042 38.487 0.078 0.000 1.247 34 N HN 0.500 nan 8.380 nan 0.000 0.510 35 W N 0.707 121.930 121.300 -0.130 0.000 2.656 35 W HA 0.435 5.095 4.660 0.001 0.000 0.327 35 W C -0.853 175.539 176.519 -0.211 0.000 1.041 35 W CA -0.502 56.836 57.345 -0.012 0.000 1.229 35 W CB 0.942 30.456 29.460 0.088 0.000 1.397 35 W HN 0.363 nan 8.180 nan 0.000 0.479 36 Y N 1.421 122.053 120.300 0.552 0.000 2.485 36 Y HA 0.402 4.952 4.550 0.000 0.000 0.345 36 Y C -0.009 176.118 175.900 0.378 0.000 0.998 36 Y CA -1.293 57.046 58.100 0.399 0.000 1.059 36 Y CB 2.123 40.795 38.460 0.353 0.000 1.234 36 Y HN 0.270 nan 8.280 nan 0.000 0.461 37 Q N 2.789 122.779 119.800 0.316 0.000 2.333 37 Q HA 0.351 4.692 4.340 0.000 0.000 0.267 37 Q C -1.560 174.449 176.000 0.015 0.000 1.012 37 Q CA -0.837 54.956 55.803 -0.017 0.000 0.824 37 Q CB 1.911 30.576 28.738 -0.121 0.000 1.290 37 Q HN 0.803 nan 8.270 nan 0.000 0.449 38 Q N 3.615 123.392 119.800 -0.039 0.000 2.325 38 Q HA 0.349 4.689 4.340 0.000 0.000 0.270 38 Q C -1.287 174.690 176.000 -0.039 0.000 1.020 38 Q CA -0.470 55.351 55.803 0.029 0.000 0.785 38 Q CB 1.503 30.338 28.738 0.161 0.000 1.259 38 Q HN 0.531 nan 8.270 nan 0.000 0.452 39 K N 3.522 123.909 120.400 -0.021 0.000 2.090 39 K HA 0.233 4.553 4.320 0.000 0.000 0.250 39 K C -1.812 174.793 176.600 0.008 0.000 1.004 39 K CA -1.756 54.522 56.287 -0.014 0.000 0.919 39 K CB 0.662 33.162 32.500 -0.000 0.000 1.045 39 K HN 0.360 nan 8.250 nan 0.000 0.471 40 P HA -0.220 nan 4.420 nan 0.000 0.218 40 P C 0.221 177.536 177.300 0.024 0.000 1.146 40 P CA 1.363 64.480 63.100 0.028 0.000 0.820 40 P CB 0.073 31.792 31.700 0.031 0.000 0.778 41 D N -1.990 118.420 120.400 0.016 0.000 2.328 41 D HA 0.055 4.695 4.640 0.000 0.000 0.226 41 D C 1.395 177.699 176.300 0.006 0.000 1.066 41 D CA 0.608 54.615 54.000 0.012 0.000 0.861 41 D CB -0.824 39.982 40.800 0.009 0.000 0.912 41 D HN 0.230 nan 8.370 nan 0.000 0.521 42 G N -0.410 108.394 108.800 0.007 0.000 2.176 42 G HA2 -0.261 3.699 3.960 0.000 0.000 0.253 42 G HA3 -0.261 3.699 3.960 0.000 0.000 0.253 42 G C 0.437 175.329 174.900 -0.012 0.000 0.979 42 G CA 0.300 45.398 45.100 -0.003 0.000 0.641 42 G HN 0.468 nan 8.290 nan 0.000 0.530 43 T N 1.305 115.857 114.554 -0.004 0.000 2.834 43 T HA 0.467 4.817 4.350 0.000 0.000 0.298 43 T C 0.516 175.219 174.700 0.005 0.000 0.966 43 T CA 0.168 62.265 62.100 -0.004 0.000 1.141 43 T CB 1.570 70.439 68.868 0.002 0.000 0.905 43 T HN 0.423 nan 8.240 nan 0.000 0.535 44 V N 4.724 124.640 119.914 0.003 0.000 2.472 44 V HA 0.512 4.632 4.120 0.000 0.000 0.290 44 V C 0.193 176.339 176.094 0.087 0.000 1.037 44 V CA -0.598 61.723 62.300 0.036 0.000 0.908 44 V CB 1.625 33.429 31.823 -0.032 0.000 0.985 44 V HN 0.841 nan 8.190 nan 0.000 0.454 45 E N 2.899 123.192 120.200 0.154 0.000 2.314 45 E HA 0.520 4.870 4.350 0.000 0.000 0.272 45 E C -1.644 175.108 176.600 0.253 0.000 0.884 45 E CA -0.949 55.544 56.400 0.155 0.000 0.753 45 E CB 2.341 32.072 29.700 0.052 0.000 1.213 45 E HN 0.582 nan 8.360 nan 0.000 0.432 46 L N 5.287 126.637 121.223 0.212 0.000 2.331 46 L HA 0.283 4.623 4.340 0.000 0.000 0.278 46 L C -0.576 176.275 176.870 -0.031 0.000 1.106 46 L CA 0.434 55.298 54.840 0.040 0.000 0.824 46 L CB 0.599 42.706 42.059 0.080 0.000 1.142 46 L HN 0.807 nan 8.230 nan 0.000 0.443 47 L N 4.681 125.862 121.223 -0.071 0.000 2.541 47 L HA 0.351 4.691 4.340 0.000 0.000 0.187 47 L C -0.129 176.776 176.870 0.057 0.000 1.098 47 L CA -0.128 54.680 54.840 -0.054 0.000 0.846 47 L CB 0.063 42.068 42.059 -0.090 0.000 1.151 47 L HN 0.426 nan 8.230 nan 0.000 0.492 48 I N 0.066 120.714 120.570 0.130 0.000 2.545 48 I HA 0.309 4.479 4.170 0.000 0.000 0.292 48 I C -0.998 175.255 176.117 0.226 0.000 1.040 48 I CA -0.702 60.708 61.300 0.182 0.000 1.068 48 I CB 1.537 39.684 38.000 0.245 0.000 1.251 48 I HN 0.066 nan 8.210 nan 0.000 0.424 49 Y N 3.898 124.285 120.300 0.146 0.000 2.536 49 Y HA 0.555 5.105 4.550 0.000 0.000 0.347 49 Y C -0.124 175.971 175.900 0.325 0.000 1.000 49 Y CA -1.649 56.561 58.100 0.183 0.000 1.051 49 Y CB 0.785 39.316 38.460 0.119 0.000 1.259 49 Y HN 0.510 nan 8.280 nan 0.000 0.468 50 Y N 2.815 123.322 120.300 0.344 0.000 3.078 50 Y HA -0.329 4.221 4.550 0.000 0.000 0.202 50 Y C 0.876 176.840 175.900 0.106 0.000 1.322 50 Y CA 1.258 59.529 58.100 0.285 0.000 1.118 50 Y CB -1.805 36.830 38.460 0.291 0.000 1.343 50 Y HN 1.152 nan 8.280 nan 0.000 0.499 51 T N -1.813 112.800 114.554 0.098 0.000 12.655 51 T HA -0.307 4.044 4.350 0.000 0.000 0.417 51 T C 0.693 175.458 174.700 0.109 0.000 1.457 51 T CA 3.104 65.261 62.100 0.096 0.000 2.398 51 T CB -1.572 67.298 68.868 0.003 0.000 2.819 51 T HN 1.521 nan 8.240 nan 0.000 0.750 52 S N 0.453 116.122 115.700 -0.051 0.000 3.073 52 S HA 0.436 4.906 4.470 0.000 0.000 0.252 52 S C -0.209 174.307 174.600 -0.140 0.000 0.953 52 S CA -0.754 57.413 58.200 -0.056 0.000 1.105 52 S CB 0.609 63.768 63.200 -0.067 0.000 1.070 52 S HN 0.428 nan 8.310 nan 0.000 0.574 53 R N 1.513 121.830 120.500 -0.305 0.000 2.229 53 R HA 0.408 4.748 4.340 0.000 0.000 0.328 53 R C -0.918 175.216 176.300 -0.277 0.000 1.009 53 R CA -0.676 55.113 56.100 -0.518 0.000 0.864 53 R CB 1.474 30.848 30.300 -1.543 0.000 1.085 53 R HN 0.375 nan 8.270 nan 0.000 0.453 54 L N 3.232 124.421 121.223 -0.055 0.000 2.361 54 L HA 0.110 4.450 4.340 0.000 0.000 0.278 54 L C 0.133 177.112 176.870 0.182 0.000 1.113 54 L CA -0.040 54.843 54.840 0.072 0.000 0.849 54 L CB 0.895 42.997 42.059 0.073 0.000 1.155 54 L HN 0.439 nan 8.230 nan 0.000 0.452 55 Q N 3.073 123.002 119.800 0.215 0.000 2.327 55 Q HA 0.313 4.654 4.340 0.000 0.000 0.254 55 Q C -0.326 175.749 176.000 0.124 0.000 0.952 55 Q CA -0.030 55.905 55.803 0.221 0.000 0.884 55 Q CB 0.921 29.756 28.738 0.163 0.000 1.224 55 Q HN 0.797 nan 8.270 nan 0.000 0.422 56 S N 2.372 118.135 115.700 0.105 0.000 2.552 56 S HA 0.401 4.871 4.470 0.000 0.000 0.289 56 S C 1.117 175.748 174.600 0.052 0.000 1.304 56 S CA -0.066 58.177 58.200 0.072 0.000 1.063 56 S CB 0.549 63.783 63.200 0.056 0.000 0.848 56 S HN 1.249 nan 8.310 nan 0.000 0.499 57 G N 1.154 109.983 108.800 0.049 0.000 2.358 57 G HA2 -0.279 3.681 3.960 0.000 0.000 0.224 57 G HA3 -0.279 3.681 3.960 0.000 0.000 0.224 57 G C 0.093 175.017 174.900 0.040 0.000 1.073 57 G CA -0.178 44.946 45.100 0.039 0.000 0.635 57 G HN 1.069 nan 8.290 nan 0.000 0.509 58 V N 4.998 124.933 119.914 0.035 0.000 2.529 58 V HA 0.363 4.483 4.120 0.000 0.000 0.292 58 V C -0.803 175.351 176.094 0.099 0.000 1.028 58 V CA -0.611 61.698 62.300 0.014 0.000 1.074 58 V CB 0.812 32.613 31.823 -0.037 0.000 0.958 58 V HN 0.436 nan 8.190 nan 0.000 0.481 59 P HA 0.032 nan 4.420 nan 0.000 0.267 59 P C 0.741 178.183 177.300 0.237 0.000 1.200 59 P CA -0.006 63.216 63.100 0.204 0.000 0.772 59 P CB 0.619 32.467 31.700 0.246 0.000 0.855 60 S N 1.881 117.662 115.700 0.135 0.000 2.653 60 S HA -0.063 4.407 4.470 0.000 0.000 0.233 60 S C 1.466 176.102 174.600 0.060 0.000 0.970 60 S CA 0.208 58.466 58.200 0.097 0.000 0.947 60 S CB -0.648 62.584 63.200 0.053 0.000 0.771 60 S HN 0.420 nan 8.310 nan 0.000 0.538 61 R N -0.420 120.111 120.500 0.051 0.000 2.193 61 R HA 0.217 4.557 4.340 0.000 0.000 0.213 61 R C -0.457 175.690 176.300 -0.255 0.000 1.055 61 R CA 0.424 56.446 56.100 -0.130 0.000 0.995 61 R CB -0.040 30.125 30.300 -0.225 0.000 0.893 61 R HN 0.431 nan 8.270 nan 0.000 0.459 62 F N 0.324 120.249 119.950 -0.041 0.000 2.379 62 F HA 0.245 4.772 4.527 0.000 0.000 0.332 62 F C 0.623 176.377 175.800 -0.076 0.000 1.096 62 F CA -0.332 57.625 58.000 -0.072 0.000 1.105 62 F CB 1.629 40.609 39.000 -0.033 0.000 1.189 62 F HN -0.151 nan 8.300 nan 0.000 0.515 63 S N 0.753 116.479 115.700 0.042 0.000 2.552 63 S HA 0.819 5.289 4.470 0.000 0.000 0.272 63 S C -0.971 173.583 174.600 -0.076 0.000 1.150 63 S CA -0.705 57.489 58.200 -0.011 0.000 0.849 63 S CB 1.365 64.541 63.200 -0.040 0.000 1.113 63 S HN 1.039 nan 8.310 nan 0.000 0.458 64 G N 0.441 109.222 108.800 -0.032 0.000 2.533 64 G HA2 0.833 4.793 3.960 0.000 0.000 0.304 64 G HA3 0.833 4.793 3.960 0.000 0.000 0.304 64 G C -0.558 174.367 174.900 0.040 0.000 1.263 64 G CA -0.299 44.800 45.100 -0.003 0.000 0.964 64 G HN 1.802 nan 8.290 nan 0.000 0.479 65 S N -1.216 114.540 115.700 0.092 0.000 2.752 65 S HA 0.956 5.426 4.470 0.000 0.000 0.284 65 S C 0.045 174.685 174.600 0.066 0.000 1.189 65 S CA 0.239 58.464 58.200 0.042 0.000 0.835 65 S CB 1.473 64.660 63.200 -0.021 0.000 1.192 65 S HN 2.694 nan 8.310 nan 0.000 0.506 66 G N -0.207 108.537 108.800 -0.093 0.000 2.462 66 G HA2 0.460 4.421 3.960 0.000 0.000 0.685 66 G HA3 0.460 4.421 3.960 0.000 0.000 0.685 66 G C -0.461 174.120 174.900 -0.532 0.000 1.295 66 G CA 0.285 45.173 45.100 -0.353 0.000 0.941 66 G HN 2.501 nan 8.290 nan 0.000 0.554 67 S N -1.728 113.427 115.700 -0.909 0.000 2.643 67 S HA 0.909 5.379 4.470 0.000 0.000 0.266 67 S C 1.280 175.574 174.600 -0.510 0.000 1.130 67 S CA 0.693 58.550 58.200 -0.572 0.000 0.817 67 S CB 1.067 64.115 63.200 -0.254 0.000 1.107 67 S HN 3.155 nan 8.310 nan 0.000 0.471 68 G N 2.058 110.776 108.800 -0.137 0.000 2.620 68 G HA2 -0.349 3.611 3.960 0.000 0.000 0.315 68 G HA3 -0.349 3.611 3.960 0.000 0.000 0.315 68 G C 1.045 176.011 174.900 0.110 0.000 1.179 68 G CA 1.841 46.920 45.100 -0.035 0.000 0.971 68 G HN 2.324 nan 8.290 nan 0.000 0.544 69 S N -0.198 115.532 115.700 0.050 0.000 2.526 69 S HA 0.415 4.885 4.470 0.000 0.000 0.220 69 S C 0.006 174.712 174.600 0.176 0.000 1.017 69 S CA 0.960 59.258 58.200 0.163 0.000 0.930 69 S CB 0.679 63.924 63.200 0.075 0.000 0.856 69 S HN 0.517 nan 8.310 nan 0.000 0.497 70 D N 1.198 121.556 120.400 -0.071 0.000 2.217 70 D HA 0.638 5.279 4.640 0.000 0.000 0.243 70 D C -1.240 174.845 176.300 -0.359 0.000 1.054 70 D CA -0.037 53.922 54.000 -0.068 0.000 0.838 70 D CB 0.988 41.738 40.800 -0.082 0.000 1.162 70 D HN 0.259 nan 8.370 nan 0.000 0.472 71 Y N -0.233 120.127 120.300 0.101 0.000 2.588 71 Y HA 0.580 5.130 4.550 0.000 0.000 0.343 71 Y C -0.081 175.995 175.900 0.294 0.000 1.065 71 Y CA -0.796 57.411 58.100 0.179 0.000 1.038 71 Y CB 2.120 40.696 38.460 0.193 0.000 1.297 71 Y HN 0.136 nan 8.280 nan 0.000 0.467 72 S N 1.589 117.539 115.700 0.416 0.000 2.564 72 S HA 0.662 5.132 4.470 0.000 0.000 0.274 72 S C -2.005 172.532 174.600 -0.105 0.000 1.124 72 S CA -0.678 57.645 58.200 0.205 0.000 0.869 72 S CB 2.281 65.502 63.200 0.034 0.000 1.105 72 S HN 0.512 nan 8.310 nan 0.000 0.472 73 L N 2.011 122.861 121.223 -0.622 0.000 2.322 73 L HA 0.770 5.110 4.340 0.000 0.000 0.281 73 L C -0.723 175.833 176.870 -0.524 0.000 1.014 73 L CA 0.390 54.638 54.840 -0.987 0.000 0.815 73 L CB 1.632 42.609 42.059 -1.804 0.000 1.247 73 L HN 0.694 nan 8.230 nan 0.000 0.421 74 T N 6.008 120.338 114.554 -0.372 0.000 2.863 74 T HA 0.625 4.975 4.350 0.000 0.000 0.285 74 T C -0.446 174.054 174.700 -0.333 0.000 1.009 74 T CA -0.218 61.706 62.100 -0.293 0.000 0.989 74 T CB 1.259 70.009 68.868 -0.198 0.000 1.004 74 T HN 0.436 nan 8.240 nan 0.000 0.455 75 I N 2.828 123.180 120.570 -0.363 0.000 2.420 75 I HA 0.180 4.350 4.170 0.000 0.000 0.282 75 I C 1.652 177.586 176.117 -0.305 0.000 1.019 75 I CA -0.639 60.382 61.300 -0.466 0.000 1.130 75 I CB 1.736 39.409 38.000 -0.545 0.000 1.262 75 I HN 0.807 nan 8.210 nan 0.000 0.454 76 S N 5.248 120.793 115.700 -0.258 0.000 2.368 76 S HA -0.218 4.252 4.470 0.000 0.000 0.226 76 S C 0.531 175.043 174.600 -0.146 0.000 1.044 76 S CA 1.463 59.562 58.200 -0.168 0.000 1.062 76 S CB -0.619 62.502 63.200 -0.131 0.000 0.931 76 S HN 0.857 nan 8.310 nan 0.000 0.440 77 N N 0.015 118.619 118.700 -0.160 0.000 2.549 77 N HA 0.534 5.274 4.740 0.000 0.000 0.290 77 N C -1.435 173.996 175.510 -0.132 0.000 1.122 77 N CA -0.754 52.224 53.050 -0.119 0.000 0.885 77 N CB 1.263 39.700 38.487 -0.083 0.000 1.455 77 N HN 0.238 nan 8.380 nan 0.000 0.521 78 L N 2.360 123.513 121.223 -0.117 0.000 2.453 78 L HA 0.459 4.800 4.340 0.000 0.000 0.272 78 L C -0.186 176.651 176.870 -0.055 0.000 1.182 78 L CA -0.014 54.766 54.840 -0.099 0.000 0.858 78 L CB 0.582 42.597 42.059 -0.073 0.000 1.120 78 L HN 0.595 nan 8.230 nan 0.000 0.474 79 V N 2.232 122.127 119.914 -0.032 0.000 3.074 79 V HA 0.599 4.719 4.120 0.000 0.000 0.314 79 V C -2.270 173.837 176.094 0.023 0.000 1.117 79 V CA -1.548 60.750 62.300 -0.003 0.000 1.014 79 V CB 1.226 33.054 31.823 0.008 0.000 1.057 79 V HN 0.602 nan 8.190 nan 0.000 0.438 80 P HA -0.110 nan 4.420 nan 0.000 0.216 80 P C 1.008 178.340 177.300 0.053 0.000 1.150 80 P CA 1.632 64.748 63.100 0.027 0.000 0.843 80 P CB 0.131 31.838 31.700 0.012 0.000 0.787 81 E N -0.942 119.298 120.200 0.067 0.000 2.515 81 E HA -0.111 4.240 4.350 0.000 0.000 0.201 81 E C 0.961 177.650 176.600 0.149 0.000 1.071 81 E CA 0.729 57.184 56.400 0.092 0.000 0.880 81 E CB -0.818 28.939 29.700 0.096 0.000 0.828 81 E HN 0.327 nan 8.360 nan 0.000 0.540 82 D N -0.194 120.303 120.400 0.162 0.000 2.339 82 D HA 0.006 4.646 4.640 0.000 0.000 0.217 82 D C 0.043 176.500 176.300 0.262 0.000 1.050 82 D CA 0.073 54.230 54.000 0.262 0.000 0.856 82 D CB 0.244 41.144 40.800 0.166 0.000 0.922 82 D HN 0.116 nan 8.370 nan 0.000 0.518 83 I N 1.752 122.416 120.570 0.158 0.000 2.494 83 I HA 0.347 4.517 4.170 0.000 0.000 0.289 83 I C 0.753 176.933 176.117 0.105 0.000 1.106 83 I CA -0.048 61.334 61.300 0.136 0.000 1.369 83 I CB -0.528 37.523 38.000 0.084 0.000 1.410 83 I HN -0.113 nan 8.210 nan 0.000 0.523 84 A N 5.238 128.122 122.820 0.106 0.000 2.526 84 A HA 0.635 4.956 4.320 0.000 0.000 0.306 84 A C -0.422 177.117 177.584 -0.076 0.000 1.088 84 A CA -0.368 51.646 52.037 -0.038 0.000 0.600 84 A CB 1.141 20.033 19.000 -0.181 0.000 1.423 84 A HN 0.521 nan 8.150 nan 0.000 0.582 85 T N -0.729 113.697 114.554 -0.213 0.000 2.807 85 T HA 0.721 5.071 4.350 0.000 0.000 0.279 85 T C -1.441 173.024 174.700 -0.392 0.000 0.993 85 T CA -0.239 61.747 62.100 -0.190 0.000 0.970 85 T CB 0.553 69.323 68.868 -0.164 0.000 0.950 85 T HN 0.654 nan 8.240 nan 0.000 0.441 86 Y N 2.548 122.795 120.300 -0.088 0.000 2.360 86 Y HA 0.615 5.165 4.550 0.000 0.000 0.337 86 Y C -0.532 175.386 175.900 0.030 0.000 1.039 86 Y CA -1.045 57.114 58.100 0.098 0.000 1.109 86 Y CB 1.358 39.953 38.460 0.225 0.000 1.201 86 Y HN 0.634 nan 8.280 nan 0.000 0.458 87 Y N 1.338 121.973 120.300 0.558 0.000 2.409 87 Y HA 0.538 5.088 4.550 0.000 0.000 0.343 87 Y C 0.000 176.136 175.900 0.393 0.000 0.973 87 Y CA -1.430 56.942 58.100 0.455 0.000 1.064 87 Y CB 1.380 40.066 38.460 0.376 0.000 1.207 87 Y HN 0.754 nan 8.280 nan 0.000 0.452 88 c N 1.904 120.576 118.600 0.120 0.000 2.364 88 c HA 0.754 5.324 4.570 0.000 0.000 0.356 88 c C -0.511 173.512 174.090 -0.112 0.000 1.201 88 c CA -0.648 55.359 56.329 -0.537 0.000 2.227 88 c CB 1.291 43.046 42.510 -1.258 0.000 2.387 88 c HN 0.860 nan 8.230 nan 0.000 0.546 89 Q N 2.079 121.769 119.800 -0.184 0.000 2.263 89 Q HA 0.391 4.731 4.340 0.000 0.000 0.266 89 Q C -1.196 174.729 176.000 -0.126 0.000 1.002 89 Q CA 0.051 55.733 55.803 -0.201 0.000 0.790 89 Q CB 2.095 30.693 28.738 -0.233 0.000 1.272 89 Q HN 1.016 nan 8.270 nan 0.000 0.435 90 Q N 2.427 122.125 119.800 -0.170 0.000 2.221 90 Q HA 0.418 4.758 4.340 0.000 0.000 0.242 90 Q C -0.736 175.208 176.000 -0.093 0.000 0.940 90 Q CA -0.213 55.493 55.803 -0.162 0.000 0.896 90 Q CB 0.671 29.279 28.738 -0.216 0.000 1.226 90 Q HN 0.667 nan 8.270 nan 0.000 0.463 91 Y N -1.098 119.046 120.300 -0.260 0.000 2.777 91 Y HA 0.459 5.009 4.550 0.000 0.000 0.248 91 Y C 0.914 176.553 175.900 -0.436 0.000 1.127 91 Y CA -0.243 57.539 58.100 -0.530 0.000 1.149 91 Y CB -0.011 38.173 38.460 -0.459 0.000 1.230 91 Y HN 0.659 nan 8.280 nan 0.000 0.586 92 S N 1.424 116.906 115.700 -0.364 0.000 2.348 92 S HA -0.008 4.462 4.470 0.000 0.000 0.219 92 S C 0.857 175.346 174.600 -0.186 0.000 1.033 92 S CA 0.904 58.991 58.200 -0.189 0.000 0.974 92 S CB -0.008 63.153 63.200 -0.065 0.000 0.868 92 S HN 0.447 nan 8.310 nan 0.000 0.459 93 K N 1.005 121.289 120.400 -0.194 0.000 2.579 93 K HA 0.442 4.762 4.320 0.000 0.000 0.225 93 K C -1.329 175.150 176.600 -0.202 0.000 0.992 93 K CA -0.540 55.654 56.287 -0.155 0.000 1.018 93 K CB 0.000 32.448 32.500 -0.087 0.000 1.249 93 K HN 0.250 nan 8.250 nan 0.000 0.489 97 T N 3.062 117.593 114.554 -0.038 0.000 2.921 97 T HA 0.624 4.974 4.350 0.000 0.000 0.297 97 T C -0.998 173.638 174.700 -0.107 0.000 1.013 97 T CA -0.621 61.469 62.100 -0.016 0.000 0.990 97 T CB 1.253 70.120 68.868 -0.003 0.000 1.023 97 T HN 0.231 nan 8.240 nan 0.000 0.447 98 F N 1.225 121.203 119.950 0.047 0.000 2.399 98 F HA 0.638 5.165 4.527 0.000 0.000 0.328 98 F C 1.367 177.215 175.800 0.080 0.000 1.084 98 F CA -0.284 57.746 58.000 0.050 0.000 1.053 98 F CB 1.076 40.069 39.000 -0.012 0.000 1.209 98 F HN 0.711 nan 8.300 nan 0.000 0.502 99 G N 0.008 109.009 108.800 0.337 0.000 2.621 99 G HA2 0.289 4.250 3.960 0.000 0.000 0.271 99 G HA3 0.289 4.250 3.960 0.000 0.000 0.271 99 G C 0.571 175.676 174.900 0.342 0.000 1.236 99 G CA -0.182 45.070 45.100 0.254 0.000 0.958 99 G HN 0.704 nan 8.290 nan 0.000 0.512 100 S N -1.070 114.778 115.700 0.245 0.000 2.453 100 S HA 0.343 4.813 4.470 0.000 0.000 0.231 100 S C 1.308 176.054 174.600 0.244 0.000 1.005 100 S CA 0.590 58.929 58.200 0.232 0.000 0.949 100 S CB -0.523 62.763 63.200 0.143 0.000 0.774 100 S HN 2.301 nan 8.310 nan 0.000 0.510 101 G N -0.079 108.806 108.800 0.142 0.000 2.719 101 G HA2 0.059 4.019 3.960 0.000 0.000 0.686 101 G HA3 0.059 4.019 3.960 0.000 0.000 0.686 101 G C -0.708 174.125 174.900 -0.112 0.000 1.201 101 G CA -0.584 44.337 45.100 -0.298 0.000 0.768 101 G HN 0.417 nan 8.290 nan 0.000 0.629 102 T N 2.434 116.933 114.554 -0.091 0.000 2.890 102 T HA 0.529 4.879 4.350 0.000 0.000 0.295 102 T C 0.209 174.951 174.700 0.071 0.000 0.993 102 T CA -0.630 61.495 62.100 0.042 0.000 0.979 102 T CB 1.698 70.640 68.868 0.124 0.000 0.967 102 T HN 0.742 nan 8.240 nan 0.000 0.441 103 K N 2.961 123.392 120.400 0.051 0.000 2.118 103 K HA 0.588 4.909 4.320 0.000 0.000 0.267 103 K C -1.015 175.659 176.600 0.123 0.000 0.991 103 K CA -0.742 55.592 56.287 0.078 0.000 0.916 103 K CB 0.662 33.194 32.500 0.053 0.000 1.041 103 K HN 0.238 nan 8.250 nan 0.000 0.455 104 L N 2.457 123.775 121.223 0.159 0.000 2.334 104 L HA 0.426 4.766 4.340 0.000 0.000 0.273 104 L C -0.488 176.465 176.870 0.138 0.000 1.013 104 L CA -0.089 54.844 54.840 0.155 0.000 0.816 104 L CB 1.543 43.730 42.059 0.214 0.000 1.278 104 L HN 0.768 nan 8.230 nan 0.000 0.431 105 E N 3.083 123.362 120.200 0.133 0.000 2.314 105 E HA 0.426 4.776 4.350 0.000 0.000 0.272 105 E C -1.479 175.207 176.600 0.144 0.000 0.884 105 E CA -0.587 55.911 56.400 0.164 0.000 0.753 105 E CB 1.906 31.740 29.700 0.225 0.000 1.213 105 E HN 0.492 nan 8.360 nan 0.000 0.432 106 I N 3.571 124.215 120.570 0.123 0.000 2.396 106 I HA 0.233 4.403 4.170 0.000 0.000 0.292 106 I C 0.395 176.564 176.117 0.086 0.000 0.999 106 I CA -0.533 60.809 61.300 0.070 0.000 1.310 106 I CB 1.144 39.147 38.000 0.004 0.000 1.404 106 I HN 0.281 nan 8.210 nan 0.000 0.496 107 K N 6.492 126.931 120.400 0.065 0.000 2.185 107 K HA 0.538 4.858 4.320 0.000 0.000 0.271 107 K C -0.340 176.128 176.600 -0.220 0.000 1.013 107 K CA -0.501 55.815 56.287 0.049 0.000 0.943 107 K CB 1.179 33.747 32.500 0.113 0.000 0.998 107 K HN 0.635 nan 8.250 nan 0.000 0.468 108 R N -0.546 119.629 120.500 -0.542 0.000 2.781 108 R HA 0.609 4.949 4.340 0.000 0.000 0.268 108 R C -1.408 174.694 176.300 -0.329 0.000 1.047 108 R CA -1.089 54.735 56.100 -0.460 0.000 0.925 108 R CB 0.652 30.609 30.300 -0.572 0.000 1.246 108 R HN 0.509 nan 8.270 nan 0.000 0.456 109 A N 1.085 123.807 122.820 -0.163 0.000 2.462 109 A HA 0.220 4.540 4.320 0.000 0.000 0.243 109 A C -0.602 177.037 177.584 0.093 0.000 1.076 109 A CA -0.187 51.843 52.037 -0.012 0.000 0.773 109 A CB -0.148 18.852 19.000 -0.001 0.000 1.010 109 A HN 0.620 nan 8.150 nan 0.000 0.493 110 D N 0.551 121.077 120.400 0.210 0.000 2.423 110 D HA 0.433 5.074 4.640 0.000 0.000 0.238 110 D C 0.111 176.570 176.300 0.266 0.000 1.142 110 D CA 1.510 55.708 54.000 0.330 0.000 0.884 110 D CB 0.917 41.865 40.800 0.247 0.000 1.199 110 D HN 0.764 nan 8.370 nan 0.000 0.438 111 A N 1.032 124.062 122.820 0.350 0.000 2.429 111 A HA 0.648 4.968 4.320 0.000 0.000 0.289 111 A C -0.426 177.317 177.584 0.264 0.000 1.043 111 A CA -0.674 51.519 52.037 0.259 0.000 0.722 111 A CB 1.281 20.407 19.000 0.210 0.000 1.243 111 A HN 0.544 nan 8.150 nan 0.000 0.415 112 A N 4.119 127.056 122.820 0.196 0.000 2.407 112 A HA 0.714 5.034 4.320 0.000 0.000 0.248 112 A C -2.111 175.495 177.584 0.037 0.000 1.082 112 A CA -1.195 50.908 52.037 0.111 0.000 0.785 112 A CB -0.326 18.744 19.000 0.116 0.000 1.020 112 A HN 0.614 nan 8.150 nan 0.000 0.489 113 P HA 0.141 nan 4.420 nan 0.000 0.271 113 P C -0.477 176.850 177.300 0.045 0.000 1.218 113 P CA 0.103 63.211 63.100 0.013 0.000 0.780 113 P CB 0.509 32.071 31.700 -0.229 0.000 0.901 114 T N 2.105 116.720 114.554 0.102 0.000 2.747 114 T HA 0.282 4.632 4.350 0.000 0.000 0.301 114 T C 0.227 174.984 174.700 0.096 0.000 0.952 114 T CA -0.273 61.877 62.100 0.084 0.000 0.983 114 T CB 0.056 68.979 68.868 0.090 0.000 0.930 114 T HN 0.088 nan 8.240 nan 0.000 0.494 115 V N 4.067 124.016 119.914 0.057 0.000 2.539 115 V HA 0.736 4.856 4.120 0.000 0.000 0.292 115 V C 0.192 176.322 176.094 0.061 0.000 1.045 115 V CA -0.750 61.583 62.300 0.056 0.000 0.945 115 V CB 1.582 33.395 31.823 -0.017 0.000 0.993 115 V HN 1.014 nan 8.190 nan 0.000 0.464 116 S N 4.581 120.347 115.700 0.110 0.000 2.572 116 S HA 0.739 5.209 4.470 0.000 0.000 0.274 116 S C -1.051 173.513 174.600 -0.061 0.000 1.150 116 S CA -0.622 57.582 58.200 0.007 0.000 0.944 116 S CB 1.739 65.015 63.200 0.127 0.000 1.071 116 S HN 0.718 nan 8.310 nan 0.000 0.479 117 I N 2.496 122.888 120.570 -0.296 0.000 2.493 117 I HA 0.773 4.944 4.170 0.000 0.000 0.298 117 I C -1.901 173.975 176.117 -0.402 0.000 0.998 117 I CA -1.287 59.947 61.300 -0.109 0.000 1.137 117 I CB 1.161 39.229 38.000 0.115 0.000 1.310 117 I HN 0.737 nan 8.210 nan 0.000 0.445 118 F N 6.335 126.403 119.950 0.198 0.000 2.547 118 F HA 0.569 5.097 4.527 0.000 0.000 0.316 118 F C -2.397 173.412 175.800 0.014 0.000 1.121 118 F CA -2.366 55.674 58.000 0.067 0.000 0.911 118 F CB 1.351 40.374 39.000 0.039 0.000 1.179 118 F HN 0.235 nan 8.300 nan 0.000 0.443 119 P HA 0.259 nan 4.420 nan 0.000 0.274 119 P C -2.582 174.619 177.300 -0.165 0.000 1.231 119 P CA -1.280 61.625 63.100 -0.326 0.000 0.790 119 P CB 0.253 31.529 31.700 -0.707 0.000 0.951 120 P HA 0.012 nan 4.420 nan 0.000 0.265 120 P C -0.074 177.106 177.300 -0.200 0.000 1.193 120 P CA 0.220 63.137 63.100 -0.305 0.000 0.765 120 P CB 0.139 31.484 31.700 -0.592 0.000 0.823 121 S N 1.276 116.895 115.700 -0.136 0.000 2.579 121 S HA 0.064 4.535 4.470 0.000 0.000 0.275 121 S C 1.219 175.769 174.600 -0.083 0.000 1.345 121 S CA -0.179 57.968 58.200 -0.089 0.000 1.031 121 S CB 0.349 63.508 63.200 -0.067 0.000 0.892 121 S HN 0.350 nan 8.310 nan 0.000 0.529 122 S N 1.766 117.434 115.700 -0.054 0.000 2.400 122 S HA -0.134 4.336 4.470 0.000 0.000 0.232 122 S C 1.616 176.194 174.600 -0.037 0.000 1.025 122 S CA 1.672 59.850 58.200 -0.037 0.000 0.993 122 S CB -0.550 62.637 63.200 -0.021 0.000 0.808 122 S HN 0.849 nan 8.310 nan 0.000 0.478 123 E N 1.403 121.579 120.200 -0.040 0.000 2.072 123 E HA -0.127 4.223 4.350 0.000 0.000 0.191 123 E C 2.147 178.720 176.600 -0.045 0.000 0.985 123 E CA 0.861 57.239 56.400 -0.036 0.000 0.801 123 E CB -0.239 29.441 29.700 -0.034 0.000 0.750 123 E HN 0.560 nan 8.360 nan 0.000 0.452 124 Q N 0.346 120.108 119.800 -0.063 0.000 2.079 124 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 124 Q C 2.017 177.974 176.000 -0.072 0.000 0.974 124 Q CA 0.965 56.723 55.803 -0.075 0.000 0.840 124 Q CB -0.039 28.636 28.738 -0.106 0.000 0.898 124 Q HN 0.305 nan 8.270 nan 0.000 0.430 125 L N 0.038 121.215 121.223 -0.077 0.000 2.191 125 L HA -0.163 4.178 4.340 0.000 0.000 0.212 125 L C 2.331 179.187 176.870 -0.024 0.000 1.103 125 L CA 1.133 55.941 54.840 -0.053 0.000 0.769 125 L CB -0.420 41.616 42.059 -0.038 0.000 0.908 125 L HN 0.272 nan 8.230 nan 0.000 0.438 126 T N -0.765 113.774 114.554 -0.025 0.000 2.746 126 T HA -0.137 4.213 4.350 0.000 0.000 0.267 126 T C 1.704 176.395 174.700 -0.015 0.000 1.039 126 T CA 1.668 63.759 62.100 -0.015 0.000 1.142 126 T CB -0.158 68.701 68.868 -0.016 0.000 0.866 126 T HN 0.491 nan 8.240 nan 0.000 0.444 127 S N 0.399 116.086 115.700 -0.022 0.000 2.763 127 S HA 0.420 4.891 4.470 0.000 0.000 0.237 127 S C 1.562 176.151 174.600 -0.019 0.000 0.966 127 S CA 0.233 58.422 58.200 -0.020 0.000 1.017 127 S CB -0.421 62.764 63.200 -0.024 0.000 0.780 127 S HN 0.671 nan 8.310 nan 0.000 0.476 128 G N -0.042 108.750 108.800 -0.014 0.000 2.168 128 G HA2 -0.139 3.821 3.960 0.000 0.000 0.257 128 G HA3 -0.139 3.821 3.960 0.000 0.000 0.257 128 G C 0.344 175.234 174.900 -0.016 0.000 0.997 128 G CA -0.092 45.004 45.100 -0.007 0.000 0.708 128 G HN 1.174 nan 8.290 nan 0.000 0.520 129 G N -1.130 107.647 108.800 -0.038 0.000 2.432 129 G HA2 0.871 4.831 3.960 0.000 0.000 0.331 129 G HA3 0.871 4.831 3.960 0.000 0.000 0.331 129 G C -0.381 174.455 174.900 -0.106 0.000 1.170 129 G CA 0.015 45.079 45.100 -0.059 0.000 0.943 129 G HN 1.600 nan 8.290 nan 0.000 0.483 130 A N 0.779 123.519 122.820 -0.134 0.000 2.414 130 A HA 0.752 5.072 4.320 0.000 0.000 0.286 130 A C -0.430 177.001 177.584 -0.256 0.000 1.073 130 A CA -0.477 51.401 52.037 -0.265 0.000 0.727 130 A CB 1.538 20.378 19.000 -0.267 0.000 1.215 130 A HN 0.724 nan 8.150 nan 0.000 0.430 131 S N 0.942 116.473 115.700 -0.281 0.000 2.561 131 S HA 0.585 5.055 4.470 0.000 0.000 0.303 131 S C -0.630 173.836 174.600 -0.223 0.000 1.110 131 S CA -0.410 57.650 58.200 -0.232 0.000 1.034 131 S CB 1.578 64.676 63.200 -0.170 0.000 1.010 131 S HN 0.670 nan 8.310 nan 0.000 0.482 132 V N 4.361 124.141 119.914 -0.223 0.000 2.370 132 V HA 0.489 4.609 4.120 0.000 0.000 0.283 132 V C -0.182 175.929 176.094 0.029 0.000 1.023 132 V CA -0.587 61.678 62.300 -0.057 0.000 0.857 132 V CB 1.490 33.286 31.823 -0.045 0.000 0.985 132 V HN 0.664 nan 8.190 nan 0.000 0.443 133 V N 3.769 123.785 119.914 0.170 0.000 2.630 133 V HA 0.501 4.622 4.120 0.000 0.000 0.305 133 V C -0.125 176.132 176.094 0.272 0.000 1.046 133 V CA -0.508 61.852 62.300 0.099 0.000 0.934 133 V CB 1.802 33.501 31.823 -0.207 0.000 1.003 133 V HN 0.984 nan 8.190 nan 0.000 0.451 134 c N 5.603 124.269 118.600 0.110 0.000 2.432 134 c HA 0.700 5.270 4.570 0.000 0.000 0.334 134 c C -0.913 173.123 174.090 -0.090 0.000 1.155 134 c CA -0.679 55.677 56.329 0.045 0.000 1.335 134 c CB -0.279 42.153 42.510 -0.130 0.000 1.964 134 c HN 0.680 nan 8.230 nan 0.000 0.444 135 F N 5.692 125.779 119.950 0.227 0.000 2.420 135 F HA 0.681 5.208 4.527 0.000 0.000 0.342 135 F C 0.032 175.895 175.800 0.106 0.000 1.113 135 F CA -0.793 57.308 58.000 0.168 0.000 1.059 135 F CB 1.442 40.575 39.000 0.222 0.000 1.128 135 F HN 0.310 nan 8.300 nan 0.000 0.475 136 L N 4.240 125.650 121.223 0.311 0.000 2.433 136 L HA 0.373 4.713 4.340 0.000 0.000 0.256 136 L C -0.699 176.407 176.870 0.395 0.000 1.063 136 L CA -0.205 54.757 54.840 0.203 0.000 0.922 136 L CB 0.573 42.633 42.059 0.002 0.000 1.238 136 L HN 0.522 nan 8.230 nan 0.000 0.466 137 N N 1.398 120.292 118.700 0.323 0.000 2.466 137 N HA 0.440 5.180 4.740 0.000 0.000 0.294 137 N C -0.477 175.194 175.510 0.269 0.000 1.129 137 N CA -1.024 52.196 53.050 0.283 0.000 0.931 137 N CB 0.676 39.243 38.487 0.135 0.000 1.193 137 N HN 0.420 nan 8.380 nan 0.000 0.500 138 N N 0.022 118.801 118.700 0.133 0.000 2.688 138 N HA -0.205 4.535 4.740 0.000 0.000 0.258 138 N C -1.564 174.038 175.510 0.154 0.000 1.016 138 N CA 0.674 53.761 53.050 0.062 0.000 0.747 138 N CB -1.424 37.095 38.487 0.053 0.000 0.895 138 N HN 0.417 nan 8.380 nan 0.000 0.543 139 F N -1.964 118.047 119.950 0.102 0.000 2.556 139 F HA 0.853 5.381 4.527 0.000 0.000 0.327 139 F C -0.285 175.689 175.800 0.289 0.000 1.059 139 F CA -1.516 56.523 58.000 0.066 0.000 0.953 139 F CB 1.413 40.296 39.000 -0.194 0.000 1.227 139 F HN 0.034 nan 8.300 nan 0.000 0.478 140 Y N 1.421 121.955 120.300 0.390 0.000 2.474 140 Y HA 0.494 5.044 4.550 0.000 0.000 0.326 140 Y C -3.002 173.216 175.900 0.530 0.000 1.160 140 Y CA -2.185 56.167 58.100 0.420 0.000 1.056 140 Y CB 2.300 40.903 38.460 0.239 0.000 1.330 140 Y HN 0.439 nan 8.280 nan 0.000 0.447 141 P HA 0.076 nan 4.420 nan 0.000 0.285 141 P C -0.103 177.220 177.300 0.038 0.000 1.282 141 P CA 0.256 63.010 63.100 -0.576 0.000 0.778 141 P CB 0.675 32.132 31.700 -0.405 0.000 1.222 142 K N -0.615 119.644 120.400 -0.235 0.000 2.137 142 K HA 0.001 4.321 4.320 0.000 0.000 0.202 142 K C -0.380 176.295 176.600 0.125 0.000 1.052 142 K CA 0.934 57.060 56.287 -0.267 0.000 0.961 142 K CB -0.924 30.980 32.500 -0.993 0.000 0.741 142 K HN 0.291 nan 8.250 nan 0.000 0.452 143 D N 2.059 122.465 120.400 0.010 0.000 2.451 143 D HA 0.140 4.780 4.640 0.000 0.000 0.254 143 D C -0.474 175.905 176.300 0.132 0.000 1.204 143 D CA 0.563 54.577 54.000 0.024 0.000 0.896 143 D CB 0.561 41.329 40.800 -0.052 0.000 1.136 143 D HN 0.277 nan 8.370 nan 0.000 0.499 144 I N 1.616 122.252 120.570 0.110 0.000 2.913 144 I HA 0.299 4.469 4.170 0.000 0.000 0.302 144 I C -1.779 174.362 176.117 0.041 0.000 1.246 144 I CA -0.912 60.425 61.300 0.062 0.000 1.010 144 I CB 1.997 39.874 38.000 -0.204 0.000 1.259 144 I HN 0.270 nan 8.210 nan 0.000 0.434 145 N N 6.370 125.073 118.700 0.005 0.000 2.407 145 N HA 0.363 5.103 4.740 0.000 0.000 0.277 145 N C -2.057 173.434 175.510 -0.031 0.000 0.995 145 N CA -0.257 52.800 53.050 0.011 0.000 0.903 145 N CB 2.368 40.856 38.487 0.002 0.000 1.218 145 N HN 0.454 nan 8.380 nan 0.000 0.487 146 V N 3.583 123.487 119.914 -0.016 0.000 2.459 146 V HA 0.523 4.644 4.120 0.000 0.000 0.295 146 V C -0.729 175.312 176.094 -0.087 0.000 1.029 146 V CA -0.595 61.647 62.300 -0.097 0.000 0.874 146 V CB 1.337 33.092 31.823 -0.114 0.000 0.985 146 V HN 0.706 nan 8.190 nan 0.000 0.438 147 K N 5.790 126.089 120.400 -0.170 0.000 2.397 147 K HA 0.440 4.760 4.320 0.000 0.000 0.253 147 K C -1.740 174.742 176.600 -0.196 0.000 0.932 147 K CA -0.658 55.569 56.287 -0.099 0.000 0.795 147 K CB 1.518 33.986 32.500 -0.052 0.000 1.159 147 K HN 0.717 nan 8.250 nan 0.000 0.424 148 W N 2.934 124.224 121.300 -0.017 0.000 2.449 148 W HA 0.436 5.096 4.660 0.000 0.000 0.331 148 W C -0.281 176.210 176.519 -0.047 0.000 1.119 148 W CA -0.429 56.903 57.345 -0.022 0.000 1.240 148 W CB 1.499 30.957 29.460 -0.004 0.000 1.251 148 W HN 0.299 nan 8.180 nan 0.000 0.576 149 K N 3.345 123.868 120.400 0.205 0.000 2.553 149 K HA 0.467 4.787 4.320 0.000 0.000 0.250 149 K C -1.292 175.270 176.600 -0.063 0.000 0.953 149 K CA -0.698 55.611 56.287 0.036 0.000 0.800 149 K CB 2.017 34.501 32.500 -0.026 0.000 1.243 149 K HN 0.332 nan 8.250 nan 0.000 0.435 150 I N 2.769 123.223 120.570 -0.193 0.000 2.362 150 I HA 0.153 4.323 4.170 0.000 0.000 0.289 150 I C -0.406 175.490 176.117 -0.369 0.000 0.994 150 I CA -0.455 60.566 61.300 -0.464 0.000 1.158 150 I CB 1.516 39.123 38.000 -0.655 0.000 1.315 150 I HN 0.688 nan 8.210 nan 0.000 0.451 151 D N 5.338 125.534 120.400 -0.340 0.000 2.708 151 D HA -0.184 4.456 4.640 0.000 0.000 0.236 151 D C 1.066 177.286 176.300 -0.133 0.000 1.146 151 D CA 1.651 55.534 54.000 -0.195 0.000 0.662 151 D CB -0.897 39.818 40.800 -0.142 0.000 1.059 151 D HN 1.154 nan 8.370 nan 0.000 0.428 152 G N -0.855 107.870 108.800 -0.125 0.000 2.176 152 G HA2 -0.257 3.704 3.960 0.000 0.000 0.252 152 G HA3 -0.257 3.704 3.960 0.000 0.000 0.252 152 G C 0.108 174.964 174.900 -0.072 0.000 1.024 152 G CA 0.517 45.566 45.100 -0.084 0.000 0.755 152 G HN 0.609 nan 8.290 nan 0.000 0.507 153 S N -0.405 115.243 115.700 -0.088 0.000 2.672 153 S HA 0.457 4.928 4.470 0.000 0.000 0.291 153 S C -0.078 174.490 174.600 -0.053 0.000 1.145 153 S CA -0.663 57.497 58.200 -0.067 0.000 1.013 153 S CB 2.068 65.222 63.200 -0.076 0.000 1.017 153 S HN 0.534 nan 8.310 nan 0.000 0.487 154 E N 2.145 122.331 120.200 -0.023 0.000 2.565 154 E HA -0.044 4.306 4.350 0.000 0.000 0.268 154 E C -0.378 176.228 176.600 0.010 0.000 1.000 154 E CA 0.474 56.878 56.400 0.007 0.000 0.964 154 E CB 0.450 30.157 29.700 0.012 0.000 0.955 154 E HN 0.258 nan 8.360 nan 0.000 0.459 155 R N 2.673 123.205 120.500 0.054 0.000 2.539 155 R HA 0.045 4.386 4.340 0.000 0.000 0.295 155 R C -0.802 175.541 176.300 0.072 0.000 1.138 155 R CA -0.462 55.664 56.100 0.042 0.000 0.936 155 R CB 1.460 31.774 30.300 0.023 0.000 1.182 155 R HN 0.584 nan 8.270 nan 0.000 0.459 156 Q N 2.115 121.941 119.800 0.043 0.000 2.268 156 Q HA 0.102 4.442 4.340 0.000 0.000 0.289 156 Q C -0.195 175.813 176.000 0.013 0.000 0.893 156 Q CA -0.224 55.608 55.803 0.049 0.000 1.057 156 Q CB 0.129 28.897 28.738 0.051 0.000 1.173 156 Q HN 0.321 nan 8.270 nan 0.000 0.449 157 N N 1.637 120.327 118.700 -0.017 0.000 2.055 157 N HA 0.028 4.768 4.740 0.000 0.000 0.199 157 N C 0.411 175.893 175.510 -0.048 0.000 1.162 157 N CA 1.497 54.527 53.050 -0.033 0.000 0.971 157 N CB -0.407 38.052 38.487 -0.047 0.000 1.083 157 N HN 0.420 nan 8.380 nan 0.000 0.434 158 G N 0.157 108.909 108.800 -0.080 0.000 3.209 158 G HA2 0.384 4.344 3.960 0.000 0.000 0.274 158 G HA3 0.384 4.344 3.960 0.000 0.000 0.274 158 G C -0.986 173.831 174.900 -0.139 0.000 0.850 158 G CA -0.284 44.764 45.100 -0.087 0.000 1.907 158 G HN 0.251 nan 8.290 nan 0.000 0.591 159 V N 3.432 123.286 119.914 -0.101 0.000 2.370 159 V HA 0.377 4.497 4.120 0.000 0.000 0.283 159 V C -0.301 175.772 176.094 -0.035 0.000 1.023 159 V CA -0.909 61.328 62.300 -0.105 0.000 0.857 159 V CB 1.626 33.438 31.823 -0.018 0.000 0.985 159 V HN 0.299 nan 8.190 nan 0.000 0.443 160 L N 5.213 126.405 121.223 -0.053 0.000 2.341 160 L HA 0.657 4.997 4.340 0.000 0.000 0.278 160 L C -0.418 176.404 176.870 -0.080 0.000 1.005 160 L CA -0.150 54.663 54.840 -0.044 0.000 0.818 160 L CB 2.154 44.180 42.059 -0.055 0.000 1.259 160 L HN 0.642 nan 8.230 nan 0.000 0.418 161 N N 1.455 120.062 118.700 -0.155 0.000 2.272 161 N HA 0.475 5.216 4.740 0.000 0.000 0.305 161 N C -1.068 174.051 175.510 -0.652 0.000 1.103 161 N CA -0.358 52.424 53.050 -0.447 0.000 0.791 161 N CB 2.593 40.708 38.487 -0.620 0.000 1.356 161 N HN 0.428 nan 8.380 nan 0.000 0.486 162 S N 0.788 116.042 115.700 -0.744 0.000 2.547 162 S HA 0.640 5.110 4.470 0.000 0.000 0.281 162 S C -1.738 172.562 174.600 -0.499 0.000 1.118 162 S CA -0.718 57.216 58.200 -0.443 0.000 0.947 162 S CB 0.783 63.905 63.200 -0.130 0.000 1.053 162 S HN 0.405 nan 8.310 nan 0.000 0.482 163 W N 2.615 123.993 121.300 0.130 0.000 2.702 163 W HA 0.377 5.037 4.660 0.000 0.000 0.331 163 W C -0.273 176.326 176.519 0.134 0.000 1.049 163 W CA -0.691 56.745 57.345 0.151 0.000 1.230 163 W CB 1.824 31.364 29.460 0.134 0.000 1.408 163 W HN 0.461 nan 8.180 nan 0.000 0.492 164 T N 2.612 117.367 114.554 0.334 0.000 2.909 164 T HA 0.137 4.487 4.350 0.000 0.000 0.286 164 T C 0.212 175.072 174.700 0.267 0.000 1.002 164 T CA -0.480 61.757 62.100 0.227 0.000 1.074 164 T CB 1.213 70.164 68.868 0.139 0.000 0.984 164 T HN 0.167 nan 8.240 nan 0.000 0.495 165 D N 1.456 121.971 120.400 0.191 0.000 2.363 165 D HA 0.024 4.665 4.640 0.000 0.000 0.240 165 D C 0.576 176.930 176.300 0.090 0.000 1.236 165 D CA -0.131 53.988 54.000 0.199 0.000 0.927 165 D CB 0.480 41.352 40.800 0.119 0.000 1.150 165 D HN 0.499 nan 8.370 nan 0.000 0.458 166 Q N 0.934 120.733 119.800 -0.002 0.000 2.286 166 Q HA -0.061 4.279 4.340 0.000 0.000 0.290 166 Q C -0.575 175.260 176.000 -0.274 0.000 1.049 166 Q CA 0.015 55.492 55.803 -0.542 0.000 0.923 166 Q CB 0.473 28.961 28.738 -0.416 0.000 1.183 166 Q HN 0.275 nan 8.270 nan 0.000 0.383 167 D N 1.305 121.520 120.400 -0.309 0.000 2.423 167 D HA -0.041 4.599 4.640 0.000 0.000 0.238 167 D C 0.742 176.962 176.300 -0.133 0.000 1.142 167 D CA 0.671 54.570 54.000 -0.169 0.000 0.884 167 D CB 0.899 41.604 40.800 -0.159 0.000 1.199 167 D HN 0.605 nan 8.370 nan 0.000 0.438 168 S N 2.696 118.348 115.700 -0.080 0.000 2.446 168 S HA -0.034 4.436 4.470 0.000 0.000 0.225 168 S C 1.489 176.055 174.600 -0.057 0.000 1.016 168 S CA 0.170 58.336 58.200 -0.057 0.000 0.943 168 S CB 0.037 63.218 63.200 -0.032 0.000 0.786 168 S HN 0.347 nan 8.310 nan 0.000 0.508 169 K N 2.061 122.425 120.400 -0.060 0.000 2.044 169 K HA 0.024 4.344 4.320 0.000 0.000 0.204 169 K C 1.535 178.095 176.600 -0.066 0.000 1.045 169 K CA 1.705 57.960 56.287 -0.053 0.000 0.951 169 K CB -0.544 31.929 32.500 -0.045 0.000 0.738 169 K HN 0.677 nan 8.250 nan 0.000 0.443 170 D N -1.095 119.255 120.400 -0.083 0.000 2.379 170 D HA 0.053 4.693 4.640 0.000 0.000 0.208 170 D C -0.087 176.131 176.300 -0.137 0.000 1.065 170 D CA 0.110 54.053 54.000 -0.094 0.000 0.848 170 D CB 0.373 41.127 40.800 -0.078 0.000 0.949 170 D HN -0.077 nan 8.370 nan 0.000 0.509 171 S N -0.963 114.639 115.700 -0.164 0.000 3.490 171 S HA -0.172 4.299 4.470 0.000 0.000 0.301 171 S C 0.574 174.996 174.600 -0.297 0.000 1.233 171 S CA 1.032 59.099 58.200 -0.222 0.000 0.914 171 S CB -2.595 60.478 63.200 -0.211 0.000 1.047 171 S HN 0.862 nan 8.310 nan 0.000 0.602 172 T N -1.402 112.984 114.554 -0.279 0.000 2.910 172 T HA 0.764 5.114 4.350 0.000 0.000 0.279 172 T C -0.365 174.010 174.700 -0.542 0.000 0.989 172 T CA -0.596 61.341 62.100 -0.271 0.000 0.968 172 T CB 0.997 69.790 68.868 -0.125 0.000 1.135 172 T HN 0.158 nan 8.240 nan 0.000 0.562 173 Y N -0.814 119.269 120.300 -0.362 0.000 2.524 173 Y HA 0.666 5.216 4.550 0.000 0.000 0.344 173 Y C 0.366 175.820 175.900 -0.743 0.000 1.012 173 Y CA -0.837 56.933 58.100 -0.549 0.000 1.068 173 Y CB 2.676 40.696 38.460 -0.734 0.000 1.249 173 Y HN 0.755 nan 8.280 nan 0.000 0.468 174 S N 2.609 118.242 115.700 -0.113 0.000 2.548 174 S HA 0.678 5.148 4.470 0.000 0.000 0.286 174 S C -1.156 173.658 174.600 0.357 0.000 1.098 174 S CA -0.834 57.455 58.200 0.149 0.000 0.930 174 S CB 1.733 64.998 63.200 0.109 0.000 1.070 174 S HN 0.630 nan 8.310 nan 0.000 0.480 175 M N 1.835 121.719 119.600 0.474 0.000 2.619 175 M HA 0.599 5.080 4.480 0.000 0.000 0.297 175 M C -1.365 175.046 176.300 0.184 0.000 1.229 175 M CA -0.460 54.994 55.300 0.257 0.000 0.860 175 M CB 2.242 35.003 32.600 0.269 0.000 1.741 175 M HN 0.628 nan 8.290 nan 0.000 0.462 176 S N 1.414 117.112 115.700 -0.003 0.000 2.733 176 S HA 0.493 4.963 4.470 0.000 0.000 0.294 176 S C -1.524 173.009 174.600 -0.112 0.000 1.149 176 S CA -0.438 57.766 58.200 0.007 0.000 1.034 176 S CB 1.455 64.709 63.200 0.089 0.000 1.015 176 S HN 0.665 nan 8.310 nan 0.000 0.486 177 S N 3.569 119.252 115.700 -0.029 0.000 2.449 177 S HA 0.713 5.183 4.470 0.000 0.000 0.310 177 S C -0.662 174.100 174.600 0.269 0.000 1.096 177 S CA -0.261 58.018 58.200 0.130 0.000 1.095 177 S CB 0.994 64.343 63.200 0.250 0.000 1.007 177 S HN 0.730 nan 8.310 nan 0.000 0.474 178 T N 5.398 120.007 114.554 0.090 0.000 2.807 178 T HA 0.440 4.790 4.350 0.000 0.000 0.279 178 T C -0.873 173.618 174.700 -0.349 0.000 0.993 178 T CA -0.490 61.562 62.100 -0.080 0.000 0.970 178 T CB 1.037 69.835 68.868 -0.118 0.000 0.950 178 T HN 0.600 nan 8.240 nan 0.000 0.441 179 L N 3.559 124.364 121.223 -0.698 0.000 2.295 179 L HA 0.450 4.790 4.340 0.000 0.000 0.281 179 L C -0.418 176.190 176.870 -0.437 0.000 1.018 179 L CA -0.369 53.974 54.840 -0.828 0.000 0.841 179 L CB 0.909 42.077 42.059 -1.485 0.000 1.218 179 L HN 0.645 nan 8.230 nan 0.000 0.424 180 T N 5.824 120.211 114.554 -0.278 0.000 2.795 180 T HA 0.640 4.990 4.350 0.000 0.000 0.282 180 T C -0.124 174.507 174.700 -0.115 0.000 0.980 180 T CA -0.223 61.770 62.100 -0.178 0.000 1.012 180 T CB 1.293 70.082 68.868 -0.131 0.000 0.936 180 T HN 0.397 nan 8.240 nan 0.000 0.457 181 L N 1.608 122.784 121.223 -0.078 0.000 2.403 181 L HA 0.606 4.946 4.340 0.000 0.000 0.253 181 L C 0.624 177.499 176.870 0.008 0.000 1.045 181 L CA -1.423 53.417 54.840 0.000 0.000 0.845 181 L CB 2.151 44.266 42.059 0.092 0.000 1.447 181 L HN 0.632 nan 8.230 nan 0.000 0.411 182 T N -3.054 111.527 114.554 0.046 0.000 2.899 182 T HA 0.125 4.475 4.350 0.000 0.000 0.295 182 T C 0.813 175.559 174.700 0.077 0.000 1.033 182 T CA -0.487 61.638 62.100 0.041 0.000 1.084 182 T CB 1.536 70.430 68.868 0.044 0.000 0.979 182 T HN 0.755 nan 8.240 nan 0.000 0.532 183 K N 0.867 121.300 120.400 0.054 0.000 2.063 183 K HA -0.227 4.093 4.320 0.000 0.000 0.208 183 K C 1.678 178.363 176.600 0.141 0.000 1.048 183 K CA 1.825 58.167 56.287 0.091 0.000 0.928 183 K CB -0.279 32.251 32.500 0.050 0.000 0.713 183 K HN 0.713 nan 8.250 nan 0.000 0.442 184 D N 0.632 121.085 120.400 0.088 0.000 2.123 184 D HA -0.192 4.448 4.640 0.000 0.000 0.196 184 D C 1.816 178.162 176.300 0.076 0.000 0.992 184 D CA 1.186 55.227 54.000 0.068 0.000 0.833 184 D CB 0.104 40.928 40.800 0.040 0.000 0.954 184 D HN 0.423 nan 8.370 nan 0.000 0.455 185 E N -0.834 119.435 120.200 0.115 0.000 2.072 185 E HA -0.193 4.157 4.350 0.000 0.000 0.190 185 E C 2.128 178.882 176.600 0.256 0.000 0.982 185 E CA 0.403 56.895 56.400 0.153 0.000 0.803 185 E CB -0.146 29.668 29.700 0.190 0.000 0.755 185 E HN 0.279 nan 8.360 nan 0.000 0.453 186 Y N 1.849 122.250 120.300 0.168 0.000 2.128 186 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 186 Y C 1.679 177.711 175.900 0.220 0.000 1.154 186 Y CA 1.700 59.929 58.100 0.215 0.000 1.149 186 Y CB 0.082 38.560 38.460 0.031 0.000 0.976 186 Y HN -0.003 nan 8.280 nan 0.000 0.505 187 E N 0.333 120.558 120.200 0.042 0.000 2.485 187 E HA -0.054 4.296 4.350 0.000 0.000 0.194 187 E C 1.302 177.841 176.600 -0.102 0.000 1.098 187 E CA 0.409 56.773 56.400 -0.060 0.000 0.878 187 E CB -0.067 29.660 29.700 0.045 0.000 0.939 187 E HN 0.488 nan 8.360 nan 0.000 0.503 188 R N -0.334 120.058 120.500 -0.179 0.000 2.437 188 R HA 0.103 4.443 4.340 0.000 0.000 0.257 188 R C 0.140 176.115 176.300 -0.542 0.000 0.927 188 R CA 0.138 56.032 56.100 -0.345 0.000 1.078 188 R CB 0.505 30.557 30.300 -0.413 0.000 1.161 188 R HN 0.084 nan 8.270 nan 0.000 0.529 189 H N -1.410 117.629 119.070 -0.053 0.000 2.834 189 H HA 0.336 4.892 4.556 0.000 0.000 0.369 189 H C 0.037 175.306 175.328 -0.098 0.000 1.174 189 H CA -0.816 55.161 56.048 -0.118 0.000 1.165 189 H CB 1.751 31.367 29.762 -0.243 0.000 1.820 189 H HN -0.077 nan 8.280 nan 0.000 0.558 190 N N 0.222 118.919 118.700 -0.005 0.000 2.511 190 N HA -0.044 4.696 4.740 0.000 0.000 0.190 190 N C 0.354 175.870 175.510 0.010 0.000 1.037 190 N CA 0.438 53.494 53.050 0.010 0.000 0.895 190 N CB 0.370 38.855 38.487 -0.003 0.000 1.149 190 N HN 0.484 nan 8.380 nan 0.000 0.437 191 S N 0.172 115.789 115.700 -0.140 0.000 2.454 191 S HA 0.567 5.037 4.470 0.000 0.000 0.306 191 S C -1.215 173.134 174.600 -0.419 0.000 1.100 191 S CA -0.695 57.398 58.200 -0.177 0.000 1.087 191 S CB 1.009 64.134 63.200 -0.125 0.000 1.019 191 S HN 0.098 nan 8.310 nan 0.000 0.480 192 Y N 1.209 121.263 120.300 -0.411 0.000 2.364 192 Y HA 0.624 5.175 4.550 0.000 0.000 0.340 192 Y C 0.502 176.229 175.900 -0.289 0.000 0.975 192 Y CA -0.480 57.423 58.100 -0.328 0.000 1.089 192 Y CB 2.531 40.750 38.460 -0.402 0.000 1.192 192 Y HN 0.770 nan 8.280 nan 0.000 0.454 193 T N 2.082 116.652 114.554 0.027 0.000 2.909 193 T HA 0.516 4.866 4.350 0.000 0.000 0.299 193 T C -1.252 173.358 174.700 -0.149 0.000 1.073 193 T CA -0.824 61.240 62.100 -0.060 0.000 0.999 193 T CB 0.791 69.602 68.868 -0.094 0.000 1.098 193 T HN 0.733 nan 8.240 nan 0.000 0.477 194 c N 1.353 119.719 118.600 -0.390 0.000 2.364 194 c HA 0.769 5.339 4.570 0.000 0.000 0.324 194 c C -0.322 173.522 174.090 -0.410 0.000 1.234 194 c CA -1.049 54.838 56.329 -0.737 0.000 1.417 194 c CB -0.028 41.680 42.510 -1.336 0.000 2.101 194 c HN 0.914 nan 8.230 nan 0.000 0.466 195 E N 2.096 122.101 120.200 -0.324 0.000 2.151 195 E HA 0.601 4.951 4.350 0.000 0.000 0.275 195 E C -0.388 176.099 176.600 -0.188 0.000 0.936 195 E CA -0.304 55.976 56.400 -0.199 0.000 0.777 195 E CB 2.004 31.625 29.700 -0.132 0.000 1.108 195 E HN 0.918 nan 8.360 nan 0.000 0.401 196 A N 3.017 125.744 122.820 -0.154 0.000 2.287 196 A HA 0.446 4.766 4.320 0.000 0.000 0.317 196 A C -0.317 177.218 177.584 -0.083 0.000 1.220 196 A CA -0.577 51.377 52.037 -0.139 0.000 0.835 196 A CB 1.037 19.937 19.000 -0.168 0.000 1.180 196 A HN 0.478 nan 8.150 nan 0.000 0.500 197 T N 2.487 117.006 114.554 -0.058 0.000 2.758 197 T HA 0.527 4.877 4.350 0.000 0.000 0.285 197 T C -0.657 174.062 174.700 0.031 0.000 0.981 197 T CA 0.162 62.251 62.100 -0.018 0.000 0.965 197 T CB 0.332 69.186 68.868 -0.024 0.000 0.927 197 T HN 0.781 nan 8.240 nan 0.000 0.448 198 H N 1.104 120.128 119.070 -0.076 0.000 2.855 198 H HA 0.453 5.009 4.556 0.000 0.000 0.363 198 H C 1.062 176.374 175.328 -0.027 0.000 1.185 198 H CA -0.987 55.021 56.048 -0.067 0.000 1.174 198 H CB 1.649 31.366 29.762 -0.074 0.000 1.857 198 H HN 0.463 nan 8.280 nan 0.000 0.565 199 K N -0.104 119.900 120.400 -0.661 0.000 2.097 199 K HA -0.116 4.204 4.320 0.000 0.000 0.206 199 K C 0.938 177.435 176.600 -0.173 0.000 1.049 199 K CA 1.834 57.895 56.287 -0.376 0.000 0.933 199 K CB -0.241 32.003 32.500 -0.427 0.000 0.717 199 K HN 0.751 nan 8.250 nan 0.000 0.442 200 T N -1.484 113.017 114.554 -0.088 0.000 3.139 200 T HA -0.022 4.329 4.350 0.000 0.000 0.267 200 T C 0.617 175.349 174.700 0.053 0.000 1.164 200 T CA 0.432 62.574 62.100 0.071 0.000 1.075 200 T CB -0.136 68.864 68.868 0.221 0.000 0.904 200 T HN 0.136 nan 8.240 nan 0.000 0.540 201 S N -0.539 115.175 115.700 0.024 0.000 2.580 201 S HA 0.400 4.870 4.470 0.000 0.000 0.281 201 S C 0.821 175.421 174.600 0.001 0.000 1.129 201 S CA -0.072 58.139 58.200 0.018 0.000 0.862 201 S CB 1.071 64.290 63.200 0.032 0.000 1.090 201 S HN 0.332 nan 8.310 nan 0.000 0.451 202 T N 0.467 115.019 114.554 -0.003 0.000 2.978 202 T HA 0.201 4.551 4.350 0.000 0.000 0.262 202 T C 0.756 175.450 174.700 -0.009 0.000 1.063 202 T CA 0.463 62.557 62.100 -0.010 0.000 1.140 202 T CB -0.273 68.590 68.868 -0.009 0.000 0.886 202 T HN 0.418 nan 8.240 nan 0.000 0.470 203 S N 3.681 119.378 115.700 -0.004 0.000 2.474 203 S HA 0.410 4.880 4.470 0.000 0.000 0.276 203 S C -2.365 172.230 174.600 -0.009 0.000 1.227 203 S CA -0.984 57.212 58.200 -0.008 0.000 1.050 203 S CB 0.728 63.925 63.200 -0.005 0.000 0.939 203 S HN 0.305 nan 8.310 nan 0.000 0.490 204 P HA 0.172 nan 4.420 nan 0.000 0.269 204 P C -0.596 176.684 177.300 -0.034 0.000 1.215 204 P CA -0.205 62.877 63.100 -0.030 0.000 0.780 204 P CB 0.362 32.036 31.700 -0.043 0.000 0.898 205 I N 1.993 122.537 120.570 -0.043 0.000 2.352 205 I HA 0.160 4.330 4.170 0.000 0.000 0.290 205 I C -0.262 175.812 176.117 -0.071 0.000 1.036 205 I CA -0.391 60.881 61.300 -0.046 0.000 1.336 205 I CB 0.711 38.683 38.000 -0.047 0.000 1.407 205 I HN -0.037 nan 8.210 nan 0.000 0.497 206 V N 7.083 126.960 119.914 -0.061 0.000 2.448 206 V HA 0.496 4.616 4.120 0.000 0.000 0.295 206 V C -0.114 175.941 176.094 -0.066 0.000 1.025 206 V CA -0.819 61.435 62.300 -0.076 0.000 0.859 206 V CB 1.608 33.393 31.823 -0.063 0.000 0.988 206 V HN 0.551 nan 8.190 nan 0.000 0.431 207 K N 3.229 123.577 120.400 -0.086 0.000 2.443 207 K HA 0.830 5.150 4.320 0.000 0.000 0.252 207 K C -0.580 175.988 176.600 -0.053 0.000 0.933 207 K CA -0.330 55.923 56.287 -0.057 0.000 0.792 207 K CB 2.405 34.868 32.500 -0.062 0.000 1.185 207 K HN 0.968 nan 8.250 nan 0.000 0.425 208 S N 1.039 116.737 115.700 -0.004 0.000 2.636 208 S HA 0.807 5.277 4.470 0.000 0.000 0.268 208 S C -1.155 173.503 174.600 0.098 0.000 1.159 208 S CA -0.952 57.233 58.200 -0.026 0.000 0.815 208 S CB 1.206 64.354 63.200 -0.087 0.000 1.130 208 S HN 0.491 nan 8.310 nan 0.000 0.471 209 F N -0.854 119.157 119.950 0.102 0.000 2.711 209 F HA 0.881 5.408 4.527 0.000 0.000 0.313 209 F C -1.618 174.263 175.800 0.134 0.000 1.141 209 F CA -1.065 56.992 58.000 0.095 0.000 0.941 209 F CB 0.805 39.859 39.000 0.091 0.000 1.349 209 F HN 0.597 nan 8.300 nan 0.000 0.464 210 N N 0.389 119.338 118.700 0.416 0.000 2.296 210 N HA 0.609 5.349 4.740 0.000 0.000 0.294 210 N C -1.251 174.462 175.510 0.339 0.000 1.033 210 N CA -1.091 52.131 53.050 0.288 0.000 0.839 210 N CB 2.252 40.822 38.487 0.138 0.000 1.395 210 N HN 0.787 nan 8.380 nan 0.000 0.479 211 R N 0.000 120.681 120.500 0.302 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.225 56.100 0.209 0.000 0.921 211 R CB 0.000 30.423 30.300 0.204 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535