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 3pnw_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASSLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ HGPFYWLFTF DATA SEQUENCE GQGTKVEIKR TVAAPSVFIF PPSDSQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.286 176.300 -0.023 0.000 2.045 2 D CA 0.000 53.969 54.000 -0.051 0.000 0.868 2 D CB 0.000 40.782 40.800 -0.031 0.000 0.688 3 I N 1.260 121.819 120.570 -0.018 0.000 2.385 3 I HA 0.678 4.848 4.170 -0.000 0.000 0.294 3 I C 0.983 177.104 176.117 0.007 0.000 0.988 3 I CA -0.349 60.951 61.300 -0.000 0.000 1.265 3 I CB 1.764 39.756 38.000 -0.013 0.000 1.388 3 I HN 0.786 nan 8.210 nan 0.000 0.480 4 Q N 5.701 125.512 119.800 0.018 0.000 2.301 4 Q HA 0.822 5.162 4.340 -0.000 0.000 0.267 4 Q C -1.030 174.989 176.000 0.032 0.000 1.035 4 Q CA -0.913 54.908 55.803 0.029 0.000 0.856 4 Q CB 2.298 31.056 28.738 0.034 0.000 1.337 4 Q HN 0.609 nan 8.270 nan 0.000 0.450 5 M N 1.339 120.965 119.600 0.043 0.000 2.124 5 M HA 0.439 4.919 4.480 -0.000 0.000 0.280 5 M C -1.318 175.024 176.300 0.070 0.000 0.954 5 M CA -0.265 55.060 55.300 0.043 0.000 0.958 5 M CB 2.042 34.650 32.600 0.014 0.000 1.611 5 M HN 0.555 nan 8.290 nan 0.000 0.449 6 T N 4.038 118.640 114.554 0.080 0.000 2.762 6 T HA 0.351 4.701 4.350 -0.000 0.000 0.303 6 T C -0.468 174.302 174.700 0.117 0.000 0.977 6 T CA -0.342 61.814 62.100 0.092 0.000 0.961 6 T CB 0.372 69.290 68.868 0.083 0.000 0.944 6 T HN 0.673 nan 8.240 nan 0.000 0.481 7 Q N 3.002 122.880 119.800 0.130 0.000 2.278 7 Q HA 0.519 4.859 4.340 -0.000 0.000 0.257 7 Q C -0.539 175.550 176.000 0.148 0.000 0.928 7 Q CA -0.531 55.374 55.803 0.170 0.000 0.932 7 Q CB 0.618 29.470 28.738 0.190 0.000 1.221 7 Q HN 0.766 nan 8.270 nan 0.000 0.434 8 S N 3.735 119.528 115.700 0.155 0.000 2.546 8 S HA 0.730 5.199 4.470 -0.000 0.000 0.274 8 S C -2.795 171.867 174.600 0.103 0.000 1.121 8 S CA -1.351 56.917 58.200 0.114 0.000 0.887 8 S CB 1.927 65.182 63.200 0.090 0.000 1.094 8 S HN 0.526 nan 8.310 nan 0.000 0.474 9 P HA 0.300 nan 4.420 nan 0.000 0.277 9 P C 0.694 178.043 177.300 0.082 0.000 1.271 9 P CA -0.565 62.578 63.100 0.071 0.000 0.795 9 P CB 0.637 32.370 31.700 0.056 0.000 1.101 10 S N -2.085 113.660 115.700 0.075 0.000 2.501 10 S HA 0.142 4.612 4.470 -0.000 0.000 0.220 10 S C 0.776 175.420 174.600 0.073 0.000 0.997 10 S CA 0.146 58.390 58.200 0.074 0.000 0.919 10 S CB -0.250 62.992 63.200 0.069 0.000 0.778 10 S HN 0.405 nan 8.310 nan 0.000 0.523 11 S N 0.599 116.344 115.700 0.075 0.000 2.540 11 S HA 0.764 5.234 4.470 -0.000 0.000 0.275 11 S C -1.827 172.826 174.600 0.088 0.000 1.123 11 S CA -0.636 57.615 58.200 0.085 0.000 0.907 11 S CB 1.877 65.122 63.200 0.075 0.000 1.081 11 S HN 0.329 nan 8.310 nan 0.000 0.476 12 L N 2.456 123.747 121.223 0.113 0.000 2.493 12 L HA 0.689 5.029 4.340 -0.000 0.000 0.265 12 L C -0.789 176.178 176.870 0.161 0.000 0.954 12 L CA -0.035 54.873 54.840 0.112 0.000 0.844 12 L CB 2.108 44.218 42.059 0.085 0.000 1.302 12 L HN 0.591 nan 8.230 nan 0.000 0.405 13 S N 3.481 119.272 115.700 0.152 0.000 2.474 13 S HA 0.957 5.426 4.470 -0.000 0.000 0.321 13 S C -0.671 174.035 174.600 0.177 0.000 1.080 13 S CA 0.186 58.498 58.200 0.186 0.000 1.106 13 S CB 0.639 63.947 63.200 0.179 0.000 0.984 13 S HN 1.018 nan 8.310 nan 0.000 0.464 14 A N 3.731 126.695 122.820 0.240 0.000 2.556 14 A HA 0.840 5.160 4.320 -0.000 0.000 0.294 14 A C -0.477 177.264 177.584 0.261 0.000 1.091 14 A CA -0.730 51.447 52.037 0.235 0.000 0.704 14 A CB 1.657 20.790 19.000 0.222 0.000 1.300 14 A HN 0.682 nan 8.150 nan 0.000 0.406 15 S N -0.275 115.532 115.700 0.177 0.000 2.654 15 S HA 0.530 5.000 4.470 -0.000 0.000 0.283 15 S C 0.082 174.804 174.600 0.203 0.000 1.180 15 S CA -0.623 57.661 58.200 0.140 0.000 1.021 15 S CB 1.498 64.731 63.200 0.055 0.000 1.018 15 S HN 0.707 nan 8.310 nan 0.000 0.532 16 V N 2.118 122.145 119.914 0.188 0.000 2.599 16 V HA 0.378 4.498 4.120 -0.000 0.000 0.300 16 V C 1.488 177.614 176.094 0.053 0.000 1.034 16 V CA 1.505 63.894 62.300 0.149 0.000 1.115 16 V CB -0.143 31.754 31.823 0.123 0.000 0.934 16 V HN 1.302 nan 8.190 nan 0.000 0.485 17 G N 3.702 112.507 108.800 0.009 0.000 2.213 17 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.236 17 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.236 17 G C -0.049 174.826 174.900 -0.040 0.000 0.991 17 G CA 0.026 45.112 45.100 -0.022 0.000 0.629 17 G HN 0.680 nan 8.290 nan 0.000 0.517 18 D N 0.387 120.769 120.400 -0.031 0.000 2.399 18 D HA 0.396 5.036 4.640 -0.000 0.000 0.241 18 D C 0.869 177.112 176.300 -0.096 0.000 1.133 18 D CA -0.075 53.898 54.000 -0.044 0.000 0.890 18 D CB 0.603 41.396 40.800 -0.012 0.000 1.201 18 D HN 0.443 nan 8.370 nan 0.000 0.432 19 R N 1.683 122.127 120.500 -0.092 0.000 2.234 19 R HA 0.373 4.713 4.340 -0.000 0.000 0.324 19 R C -1.394 174.830 176.300 -0.127 0.000 1.054 19 R CA -0.432 55.594 56.100 -0.124 0.000 0.912 19 R CB 0.383 30.623 30.300 -0.101 0.000 1.030 19 R HN 0.148 nan 8.270 nan 0.000 0.455 20 V N 4.372 124.177 119.914 -0.181 0.000 2.448 20 V HA 0.319 4.439 4.120 -0.000 0.000 0.295 20 V C -0.275 175.688 176.094 -0.218 0.000 1.025 20 V CA -0.568 61.620 62.300 -0.188 0.000 0.859 20 V CB 2.065 33.744 31.823 -0.240 0.000 0.988 20 V HN 0.834 nan 8.190 nan 0.000 0.431 21 T N 6.373 120.825 114.554 -0.169 0.000 2.823 21 T HA 0.722 5.072 4.350 -0.000 0.000 0.279 21 T C -0.428 174.178 174.700 -0.157 0.000 0.998 21 T CA -0.229 61.764 62.100 -0.179 0.000 0.994 21 T CB 1.312 70.107 68.868 -0.122 0.000 0.960 21 T HN 0.384 nan 8.240 nan 0.000 0.448 22 I N 2.049 122.493 120.570 -0.212 0.000 2.545 22 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 22 I C -0.102 176.013 176.117 -0.004 0.000 1.040 22 I CA -0.685 60.546 61.300 -0.114 0.000 1.068 22 I CB 2.392 40.284 38.000 -0.179 0.000 1.251 22 I HN 0.496 nan 8.210 nan 0.000 0.424 23 T N 3.995 118.659 114.554 0.183 0.000 2.863 23 T HA 0.429 4.779 4.350 -0.000 0.000 0.285 23 T C -1.047 173.888 174.700 0.391 0.000 1.009 23 T CA -0.351 61.915 62.100 0.277 0.000 0.989 23 T CB 1.395 70.353 68.868 0.150 0.000 1.004 23 T HN 0.506 nan 8.240 nan 0.000 0.455 24 c N 2.335 121.204 118.600 0.448 0.000 2.364 24 c HA 0.748 5.318 4.570 -0.000 0.000 0.324 24 c C 0.305 174.554 174.090 0.266 0.000 1.234 24 c CA -0.825 55.676 56.329 0.288 0.000 1.417 24 c CB 0.749 43.331 42.510 0.121 0.000 2.101 24 c HN 0.774 nan 8.230 nan 0.000 0.466 25 R N 2.202 122.812 120.500 0.183 0.000 2.310 25 R HA 0.781 5.121 4.340 -0.000 0.000 0.324 25 R C -0.110 176.264 176.300 0.123 0.000 0.955 25 R CA 0.049 56.246 56.100 0.161 0.000 0.830 25 R CB 0.867 31.235 30.300 0.115 0.000 1.154 25 R HN 1.052 nan 8.270 nan 0.000 0.458 26 A N 2.353 125.252 122.820 0.133 0.000 2.302 26 A HA 0.404 4.724 4.320 -0.000 0.000 0.285 26 A C 1.438 179.069 177.584 0.078 0.000 1.105 26 A CA 0.101 52.186 52.037 0.080 0.000 0.816 26 A CB 0.943 19.973 19.000 0.050 0.000 1.067 26 A HN 1.173 nan 8.150 nan 0.000 0.489 27 S N 0.833 116.568 115.700 0.058 0.000 2.447 27 S HA -0.043 4.427 4.470 -0.000 0.000 0.233 27 S C 0.547 175.185 174.600 0.063 0.000 1.006 27 S CA 0.965 59.198 58.200 0.054 0.000 0.957 27 S CB -0.117 63.108 63.200 0.042 0.000 0.773 27 S HN 0.694 nan 8.310 nan 0.000 0.507 28 Q N 1.196 121.038 119.800 0.070 0.000 2.320 28 Q HA 0.600 4.940 4.340 -0.000 0.000 0.268 28 Q C -0.607 175.451 176.000 0.095 0.000 1.023 28 Q CA -0.148 55.712 55.803 0.095 0.000 0.744 28 Q CB 1.926 30.734 28.738 0.118 0.000 1.246 28 Q HN 0.524 nan 8.270 nan 0.000 0.462 29 S N 1.500 117.271 115.700 0.119 0.000 2.584 29 S HA 0.487 4.957 4.470 -0.000 0.000 0.270 29 S C 0.406 175.067 174.600 0.102 0.000 1.346 29 S CA -0.281 58.010 58.200 0.151 0.000 1.018 29 S CB 0.427 63.716 63.200 0.149 0.000 0.899 29 S HN 0.404 nan 8.310 nan 0.000 0.542 30 V N -1.738 118.250 119.914 0.123 0.000 3.019 30 V HA 0.926 5.046 4.120 -0.000 0.000 0.317 30 V C 1.222 177.383 176.094 0.112 0.000 1.094 30 V CA -0.039 62.278 62.300 0.028 0.000 1.000 30 V CB 0.691 32.462 31.823 -0.087 0.000 1.060 30 V HN 1.080 nan 8.190 nan 0.000 0.443 31 S N 1.207 116.925 115.700 0.030 0.000 2.345 31 S HA -0.024 4.446 4.470 -0.000 0.000 0.220 31 S C 1.655 176.324 174.600 0.116 0.000 1.031 31 S CA 2.270 60.502 58.200 0.053 0.000 0.996 31 S CB -0.378 62.820 63.200 -0.003 0.000 0.882 31 S HN 1.739 nan 8.310 nan 0.000 0.445 32 S N -2.078 113.668 115.700 0.077 0.000 2.483 32 S HA 0.544 5.014 4.470 -0.000 0.000 0.280 32 S C 0.879 175.476 174.600 -0.005 0.000 1.059 32 S CA 0.708 58.967 58.200 0.097 0.000 1.359 32 S CB -0.435 62.807 63.200 0.069 0.000 1.171 32 S HN 1.006 nan 8.310 nan 0.000 0.625 33 A N 2.098 124.870 122.820 -0.080 0.000 3.004 33 A HA 0.603 4.923 4.320 -0.000 0.000 0.252 33 A C 0.026 177.467 177.584 -0.238 0.000 1.802 33 A CA -0.042 51.923 52.037 -0.120 0.000 1.424 33 A CB -0.880 18.061 19.000 -0.100 0.000 1.005 33 A HN 0.451 nan 8.150 nan 0.000 0.631 34 V N 0.967 120.691 119.914 -0.318 0.000 2.384 34 V HA 0.632 4.751 4.120 -0.000 0.000 0.287 34 V C 0.453 176.370 176.094 -0.294 0.000 1.020 34 V CA -0.183 61.825 62.300 -0.487 0.000 0.850 34 V CB 1.238 32.458 31.823 -1.006 0.000 0.987 34 V HN 0.732 nan 8.190 nan 0.000 0.436 35 A N 4.628 127.247 122.820 -0.336 0.000 2.337 35 A HA 0.911 5.231 4.320 -0.000 0.000 0.331 35 A C -1.551 175.739 177.584 -0.489 0.000 1.137 35 A CA -0.565 51.287 52.037 -0.308 0.000 0.807 35 A CB 1.035 19.846 19.000 -0.315 0.000 1.250 35 A HN 0.802 nan 8.150 nan 0.000 0.468 36 W N -0.265 120.834 121.300 -0.335 0.000 2.736 36 W HA 0.663 5.323 4.660 -0.000 0.000 0.335 36 W C -1.291 175.005 176.519 -0.372 0.000 1.059 36 W CA 0.056 57.296 57.345 -0.176 0.000 1.226 36 W CB 1.671 31.141 29.460 0.017 0.000 1.416 36 W HN 0.610 nan 8.180 nan 0.000 0.505 37 Y N 0.940 121.505 120.300 0.442 0.000 2.545 37 Y HA 0.392 4.942 4.550 -0.000 0.000 0.348 37 Y C -0.178 175.850 175.900 0.214 0.000 1.002 37 Y CA -1.412 56.847 58.100 0.265 0.000 1.039 37 Y CB 2.224 40.816 38.460 0.220 0.000 1.271 37 Y HN 0.280 nan 8.280 nan 0.000 0.467 38 Q N 2.416 122.323 119.800 0.180 0.000 2.316 38 Q HA 0.421 4.760 4.340 -0.000 0.000 0.264 38 Q C -1.566 174.397 176.000 -0.062 0.000 0.987 38 Q CA -0.853 54.836 55.803 -0.191 0.000 0.852 38 Q CB 1.967 30.544 28.738 -0.267 0.000 1.287 38 Q HN 0.816 nan 8.270 nan 0.000 0.448 39 Q N 3.454 123.194 119.800 -0.101 0.000 2.292 39 Q HA 0.375 4.715 4.340 -0.000 0.000 0.270 39 Q C -1.532 174.450 176.000 -0.030 0.000 1.024 39 Q CA -0.552 55.248 55.803 -0.004 0.000 0.768 39 Q CB 1.630 30.439 28.738 0.119 0.000 1.250 39 Q HN 0.487 nan 8.270 nan 0.000 0.447 40 K N 3.733 124.125 120.400 -0.013 0.000 2.098 40 K HA 0.461 4.781 4.320 -0.000 0.000 0.258 40 K C -2.463 174.149 176.600 0.020 0.000 0.973 40 K CA -1.998 54.294 56.287 0.008 0.000 0.898 40 K CB 1.048 33.557 32.500 0.016 0.000 1.057 40 K HN 0.438 nan 8.250 nan 0.000 0.447 41 P HA -0.095 nan 4.420 nan 0.000 0.260 41 P C 0.560 177.871 177.300 0.017 0.000 1.172 41 P CA 1.041 64.159 63.100 0.031 0.000 0.760 41 P CB 0.343 32.066 31.700 0.038 0.000 0.773 42 G N 1.603 110.409 108.800 0.010 0.000 2.245 42 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.264 42 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.264 42 G C 0.218 175.112 174.900 -0.009 0.000 0.985 42 G CA 0.164 45.263 45.100 -0.001 0.000 0.625 42 G HN 0.521 nan 8.290 nan 0.000 0.536 43 K N 0.368 120.763 120.400 -0.009 0.000 2.238 43 K HA 0.824 5.144 4.320 -0.000 0.000 0.239 43 K C 0.501 177.081 176.600 -0.034 0.000 0.987 43 K CA -0.073 56.204 56.287 -0.017 0.000 0.857 43 K CB 1.573 34.069 32.500 -0.007 0.000 1.154 43 K HN 0.636 nan 8.250 nan 0.000 0.439 44 A N 2.083 124.877 122.820 -0.044 0.000 2.386 44 A HA 0.420 4.739 4.320 -0.000 0.000 0.248 44 A C -2.114 175.432 177.584 -0.063 0.000 1.082 44 A CA -0.938 51.056 52.037 -0.072 0.000 0.789 44 A CB -0.669 18.287 19.000 -0.073 0.000 1.025 44 A HN 0.351 nan 8.150 nan 0.000 0.490 45 P HA 0.212 nan 4.420 nan 0.000 0.269 45 P C -0.700 176.602 177.300 0.004 0.000 1.215 45 P CA 0.117 63.178 63.100 -0.064 0.000 0.780 45 P CB 0.403 31.964 31.700 -0.231 0.000 0.898 46 K N 1.364 121.824 120.400 0.101 0.000 2.397 46 K HA 0.378 4.698 4.320 -0.000 0.000 0.253 46 K C -0.740 175.978 176.600 0.196 0.000 0.932 46 K CA -1.142 55.211 56.287 0.110 0.000 0.795 46 K CB 1.797 34.330 32.500 0.053 0.000 1.159 46 K HN 0.265 nan 8.250 nan 0.000 0.424 47 L N 3.905 125.178 121.223 0.083 0.000 2.453 47 L HA 0.071 4.411 4.340 -0.000 0.000 0.272 47 L C 0.347 177.183 176.870 -0.057 0.000 1.182 47 L CA 0.746 55.513 54.840 -0.122 0.000 0.858 47 L CB 0.256 41.994 42.059 -0.535 0.000 1.120 47 L HN 0.738 nan 8.230 nan 0.000 0.474 48 L N 4.639 125.830 121.223 -0.054 0.000 2.588 48 L HA 0.347 4.686 4.340 -0.000 0.000 0.194 48 L C -0.191 176.746 176.870 0.111 0.000 1.070 48 L CA -0.086 54.751 54.840 -0.006 0.000 0.852 48 L CB 0.220 42.236 42.059 -0.071 0.000 1.199 48 L HN 0.388 nan 8.230 nan 0.000 0.486 49 I N -0.101 120.536 120.570 0.112 0.000 2.619 49 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 49 I C -1.295 174.897 176.117 0.126 0.000 1.100 49 I CA -0.586 60.794 61.300 0.134 0.000 1.043 49 I CB 2.020 40.132 38.000 0.186 0.000 1.239 49 I HN 0.031 nan 8.210 nan 0.000 0.420 50 Y N 1.429 121.763 120.300 0.057 0.000 2.570 50 Y HA 0.603 5.153 4.550 -0.000 0.000 0.345 50 Y C 0.630 176.555 175.900 0.043 0.000 1.014 50 Y CA -1.476 56.627 58.100 0.005 0.000 1.063 50 Y CB 1.480 39.939 38.460 -0.001 0.000 1.272 50 Y HN 0.574 nan 8.280 nan 0.000 0.477 51 S N 1.106 116.882 115.700 0.126 0.000 3.559 51 S HA -0.081 4.389 4.470 -0.000 0.000 0.369 51 S C 0.951 175.573 174.600 0.037 0.000 0.987 51 S CA 1.544 59.784 58.200 0.067 0.000 1.187 51 S CB -1.815 61.461 63.200 0.126 0.000 0.914 51 S HN 2.219 nan 8.310 nan 0.000 0.480 52 A N -0.949 121.922 122.820 0.085 0.000 1.699 52 A HA -0.328 3.992 4.320 -0.000 0.000 0.227 52 A C 1.695 179.393 177.584 0.190 0.000 0.493 52 A CA 2.199 54.383 52.037 0.245 0.000 1.113 52 A CB -2.259 16.956 19.000 0.359 0.000 1.450 52 A HN 2.050 nan 8.150 nan 0.000 0.714 53 S N -1.521 114.205 115.700 0.043 0.000 2.687 53 S HA 0.541 5.011 4.470 -0.000 0.000 0.247 53 S C 0.353 174.887 174.600 -0.111 0.000 1.050 53 S CA 0.983 59.179 58.200 -0.006 0.000 1.063 53 S CB 0.279 63.479 63.200 -0.000 0.000 1.039 53 S HN 1.157 nan 8.310 nan 0.000 0.580 54 S N 2.987 118.509 115.700 -0.296 0.000 2.452 54 S HA 0.531 5.001 4.470 -0.000 0.000 0.284 54 S C -0.540 173.792 174.600 -0.448 0.000 1.171 54 S CA -0.563 57.337 58.200 -0.500 0.000 1.064 54 S CB 1.063 63.683 63.200 -0.966 0.000 0.967 54 S HN 0.474 nan 8.310 nan 0.000 0.484 55 L N 5.213 126.349 121.223 -0.145 0.000 2.410 55 L HA 0.264 4.604 4.340 -0.000 0.000 0.273 55 L C -0.326 176.661 176.870 0.196 0.000 1.144 55 L CA -0.065 54.794 54.840 0.033 0.000 0.863 55 L CB -0.323 41.766 42.059 0.051 0.000 1.140 55 L HN 0.651 nan 8.230 nan 0.000 0.463 56 Y N 4.088 124.492 120.300 0.174 0.000 2.379 56 Y HA 0.209 4.759 4.550 -0.000 0.000 0.337 56 Y C 0.745 176.725 175.900 0.133 0.000 1.238 56 Y CA 0.129 58.386 58.100 0.262 0.000 1.405 56 Y CB 0.821 39.396 38.460 0.192 0.000 1.310 56 Y HN 0.766 nan 8.280 nan 0.000 0.569 57 S N 2.914 118.214 115.700 -0.667 0.000 2.549 57 S HA 0.375 4.845 4.470 -0.000 0.000 0.283 57 S C 1.006 175.317 174.600 -0.481 0.000 1.320 57 S CA 0.606 58.504 58.200 -0.503 0.000 1.058 57 S CB -0.417 62.510 63.200 -0.455 0.000 0.882 57 S HN 1.591 nan 8.310 nan 0.000 0.498 58 G N 2.653 111.332 108.800 -0.202 0.000 2.205 58 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.261 58 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.261 58 G C 0.069 174.948 174.900 -0.034 0.000 0.980 58 G CA 0.169 45.208 45.100 -0.102 0.000 0.632 58 G HN 1.012 nan 8.290 nan 0.000 0.533 59 V N 2.467 122.368 119.914 -0.023 0.000 2.465 59 V HA 0.455 4.575 4.120 -0.000 0.000 0.279 59 V C -1.333 174.812 176.094 0.086 0.000 1.045 59 V CA -1.455 60.853 62.300 0.013 0.000 0.938 59 V CB 1.330 33.152 31.823 -0.001 0.000 0.986 59 V HN 0.134 nan 8.190 nan 0.000 0.467 60 P HA 0.168 nan 4.420 nan 0.000 0.266 60 P C 0.900 178.342 177.300 0.237 0.000 1.195 60 P CA 0.352 63.578 63.100 0.209 0.000 0.768 60 P CB 0.580 32.439 31.700 0.264 0.000 0.838 61 S N 3.450 119.221 115.700 0.118 0.000 2.440 61 S HA -0.225 4.245 4.470 -0.000 0.000 0.238 61 S C 1.626 176.249 174.600 0.038 0.000 1.010 61 S CA 1.315 59.559 58.200 0.073 0.000 0.972 61 S CB -0.823 62.395 63.200 0.030 0.000 0.774 61 S HN 0.596 nan 8.310 nan 0.000 0.501 62 R N -0.608 119.892 120.500 -0.000 0.000 2.293 62 R HA 0.090 4.430 4.340 -0.000 0.000 0.219 62 R C -0.573 175.535 176.300 -0.321 0.000 1.091 62 R CA 0.369 56.367 56.100 -0.171 0.000 1.004 62 R CB -0.629 29.520 30.300 -0.252 0.000 0.865 62 R HN 0.371 nan 8.270 nan 0.000 0.469 63 F N 1.936 121.853 119.950 -0.055 0.000 2.411 63 F HA 0.297 4.824 4.527 -0.000 0.000 0.350 63 F C 0.346 176.100 175.800 -0.076 0.000 1.114 63 F CA -0.439 57.517 58.000 -0.073 0.000 1.135 63 F CB 1.613 40.599 39.000 -0.024 0.000 1.120 63 F HN 0.073 nan 8.300 nan 0.000 0.495 64 S N 1.704 117.415 115.700 0.020 0.000 2.549 64 S HA 0.913 5.383 4.470 -0.000 0.000 0.280 64 S C -0.629 173.926 174.600 -0.076 0.000 1.109 64 S CA -0.853 57.336 58.200 -0.019 0.000 0.905 64 S CB 1.779 64.949 63.200 -0.049 0.000 1.081 64 S HN 0.869 nan 8.310 nan 0.000 0.477 65 G N 0.381 109.159 108.800 -0.038 0.000 2.453 65 G HA2 0.756 4.716 3.960 -0.000 0.000 0.323 65 G HA3 0.756 4.716 3.960 -0.000 0.000 0.323 65 G C -0.571 174.348 174.900 0.031 0.000 1.198 65 G CA -0.377 44.713 45.100 -0.016 0.000 0.959 65 G HN 1.641 nan 8.290 nan 0.000 0.482 66 S N -0.021 115.719 115.700 0.068 0.000 2.672 66 S HA 0.872 5.341 4.470 -0.000 0.000 0.271 66 S C -1.070 173.564 174.600 0.058 0.000 1.171 66 S CA -0.993 57.238 58.200 0.052 0.000 0.817 66 S CB 2.131 65.324 63.200 -0.012 0.000 1.150 66 S HN 1.294 nan 8.310 nan 0.000 0.478 67 R N -0.546 119.907 120.500 -0.078 0.000 2.651 67 R HA 0.817 5.157 4.340 -0.000 0.000 0.278 67 R C -1.317 174.842 176.300 -0.235 0.000 1.010 67 R CA -0.604 55.315 56.100 -0.301 0.000 0.896 67 R CB 1.565 31.356 30.300 -0.848 0.000 1.211 67 R HN 0.595 nan 8.270 nan 0.000 0.456 68 S N 1.842 117.405 115.700 -0.228 0.000 2.622 68 S HA 0.588 5.057 4.470 -0.000 0.000 0.283 68 S C 0.630 175.130 174.600 -0.167 0.000 1.197 68 S CA 0.444 58.554 58.200 -0.151 0.000 1.146 68 S CB 0.052 63.199 63.200 -0.088 0.000 1.007 68 S HN 1.268 nan 8.310 nan 0.000 0.478 69 G N 4.014 112.713 108.800 -0.169 0.000 2.565 69 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.295 69 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.295 69 G C 1.075 175.855 174.900 -0.200 0.000 1.165 69 G CA 1.075 46.094 45.100 -0.134 0.000 0.977 69 G HN 1.523 nan 8.290 nan 0.000 0.546 70 T N -1.323 113.171 114.554 -0.100 0.000 3.113 70 T HA 0.285 4.635 4.350 -0.000 0.000 0.256 70 T C 0.470 175.159 174.700 -0.018 0.000 1.131 70 T CA 1.429 63.514 62.100 -0.025 0.000 1.074 70 T CB 0.084 68.987 68.868 0.057 0.000 0.944 70 T HN 0.414 nan 8.240 nan 0.000 0.516 71 D N 1.515 121.852 120.400 -0.105 0.000 2.316 71 D HA 0.415 5.055 4.640 -0.000 0.000 0.245 71 D C -1.006 175.215 176.300 -0.132 0.000 1.171 71 D CA -0.458 53.536 54.000 -0.011 0.000 0.856 71 D CB 0.406 41.210 40.800 0.006 0.000 1.090 71 D HN 0.275 nan 8.370 nan 0.000 0.476 72 F N 1.114 121.159 119.950 0.158 0.000 2.420 72 F HA 0.344 4.871 4.527 -0.000 0.000 0.342 72 F C 1.050 177.088 175.800 0.397 0.000 1.113 72 F CA -0.689 57.463 58.000 0.254 0.000 1.059 72 F CB 1.502 40.653 39.000 0.251 0.000 1.128 72 F HN 0.024 nan 8.300 nan 0.000 0.475 73 T N 1.798 116.584 114.554 0.386 0.000 2.841 73 T HA 0.665 5.014 4.350 -0.000 0.000 0.283 73 T C -1.186 173.364 174.700 -0.249 0.000 1.000 73 T CA -0.821 61.343 62.100 0.106 0.000 0.977 73 T CB 1.709 70.574 68.868 -0.004 0.000 0.979 73 T HN 0.451 nan 8.240 nan 0.000 0.446 74 L N 2.758 123.489 121.223 -0.820 0.000 2.296 74 L HA 0.668 5.008 4.340 -0.000 0.000 0.286 74 L C -0.357 176.189 176.870 -0.540 0.000 1.023 74 L CA 0.136 54.383 54.840 -0.988 0.000 0.812 74 L CB 1.522 42.571 42.059 -1.683 0.000 1.223 74 L HN 0.938 nan 8.230 nan 0.000 0.421 75 T N 6.101 120.435 114.554 -0.367 0.000 2.855 75 T HA 0.605 4.955 4.350 -0.000 0.000 0.281 75 T C -0.246 174.243 174.700 -0.352 0.000 1.007 75 T CA -0.141 61.778 62.100 -0.302 0.000 1.009 75 T CB 1.141 69.883 68.868 -0.211 0.000 0.983 75 T HN 0.409 nan 8.240 nan 0.000 0.455 76 I N 2.744 123.067 120.570 -0.412 0.000 2.390 76 I HA 0.179 4.349 4.170 -0.000 0.000 0.283 76 I C 1.501 177.392 176.117 -0.375 0.000 1.016 76 I CA -0.468 60.499 61.300 -0.555 0.000 1.151 76 I CB 1.624 39.213 38.000 -0.686 0.000 1.293 76 I HN 0.791 nan 8.210 nan 0.000 0.458 77 S N 2.653 118.164 115.700 -0.315 0.000 2.423 77 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 77 S C 0.885 175.377 174.600 -0.179 0.000 1.014 77 S CA 0.401 58.478 58.200 -0.205 0.000 0.965 77 S CB 0.082 63.186 63.200 -0.159 0.000 0.785 77 S HN 0.543 nan 8.310 nan 0.000 0.495 78 S N 0.296 115.870 115.700 -0.210 0.000 2.680 78 S HA 0.509 4.979 4.470 -0.000 0.000 0.262 78 S C -1.121 173.362 174.600 -0.194 0.000 1.138 78 S CA -0.796 57.308 58.200 -0.161 0.000 1.072 78 S CB 0.707 63.842 63.200 -0.109 0.000 1.097 78 S HN 0.362 nan 8.310 nan 0.000 0.468 79 L N 4.849 125.957 121.223 -0.193 0.000 2.416 79 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 79 L C 0.089 176.872 176.870 -0.144 0.000 1.161 79 L CA 0.935 55.627 54.840 -0.248 0.000 0.845 79 L CB 0.713 42.600 42.059 -0.285 0.000 1.119 79 L HN 0.629 nan 8.230 nan 0.000 0.464 80 Q N 5.328 125.040 119.800 -0.148 0.000 2.359 80 Q HA 0.420 4.760 4.340 -0.000 0.000 0.275 80 Q C -1.866 174.170 176.000 0.060 0.000 1.082 80 Q CA -1.961 53.833 55.803 -0.015 0.000 0.849 80 Q CB 0.879 29.619 28.738 0.003 0.000 1.377 80 Q HN 0.324 nan 8.270 nan 0.000 0.452 81 P HA -0.180 nan 4.420 nan 0.000 0.219 81 P C 0.889 178.361 177.300 0.287 0.000 1.146 81 P CA 1.348 64.632 63.100 0.307 0.000 0.808 81 P CB 0.341 32.141 31.700 0.166 0.000 0.779 82 E N -0.570 119.728 120.200 0.164 0.000 2.358 82 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 82 E C 0.570 177.262 176.600 0.153 0.000 1.010 82 E CA 0.914 57.403 56.400 0.148 0.000 0.856 82 E CB -0.819 28.952 29.700 0.119 0.000 0.795 82 E HN 0.249 nan 8.360 nan 0.000 0.504 83 D N 0.612 121.060 120.400 0.080 0.000 2.347 83 D HA 0.007 4.647 4.640 -0.000 0.000 0.215 83 D C -0.242 176.064 176.300 0.009 0.000 0.976 83 D CA 0.254 54.298 54.000 0.073 0.000 0.884 83 D CB -0.348 40.377 40.800 -0.124 0.000 0.915 83 D HN 0.136 nan 8.370 nan 0.000 0.526 84 F N 1.174 121.232 119.950 0.179 0.000 2.462 84 F HA 0.429 4.956 4.527 -0.000 0.000 0.360 84 F C 0.918 176.795 175.800 0.127 0.000 1.134 84 F CA -0.287 57.807 58.000 0.158 0.000 1.148 84 F CB 0.364 39.417 39.000 0.087 0.000 1.147 84 F HN -0.159 nan 8.300 nan 0.000 0.550 85 A N 1.723 124.700 122.820 0.263 0.000 2.483 85 A HA 0.726 5.046 4.320 -0.000 0.000 0.306 85 A C -0.872 176.737 177.584 0.042 0.000 1.137 85 A CA -0.878 51.204 52.037 0.074 0.000 0.626 85 A CB 0.605 19.542 19.000 -0.105 0.000 1.352 85 A HN 0.292 nan 8.150 nan 0.000 0.508 86 T N 0.966 115.467 114.554 -0.088 0.000 2.837 86 T HA 0.614 4.964 4.350 -0.000 0.000 0.285 86 T C -1.371 173.122 174.700 -0.345 0.000 0.984 86 T CA 0.431 62.463 62.100 -0.113 0.000 1.049 86 T CB 0.185 68.999 68.868 -0.090 0.000 0.947 86 T HN 0.328 nan 8.240 nan 0.000 0.472 87 Y N 1.644 121.884 120.300 -0.100 0.000 2.377 87 Y HA 0.557 5.107 4.550 -0.000 0.000 0.339 87 Y C -0.537 175.315 175.900 -0.081 0.000 1.011 87 Y CA -0.989 57.143 58.100 0.053 0.000 1.093 87 Y CB 1.172 39.735 38.460 0.172 0.000 1.201 87 Y HN 0.569 nan 8.280 nan 0.000 0.455 88 Y N 1.402 121.998 120.300 0.494 0.000 2.425 88 Y HA 0.531 5.081 4.550 -0.000 0.000 0.344 88 Y C 0.013 176.111 175.900 0.331 0.000 0.969 88 Y CA -1.478 56.866 58.100 0.406 0.000 1.052 88 Y CB 1.435 40.098 38.460 0.337 0.000 1.215 88 Y HN 0.775 nan 8.280 nan 0.000 0.451 89 c N 1.630 120.275 118.600 0.075 0.000 2.351 89 c HA 0.824 5.394 4.570 -0.000 0.000 0.359 89 c C -0.508 173.455 174.090 -0.211 0.000 1.193 89 c CA -0.622 55.329 56.329 -0.631 0.000 2.270 89 c CB 1.167 42.861 42.510 -1.359 0.000 2.369 89 c HN 0.922 nan 8.230 nan 0.000 0.553 90 Q N 1.228 120.791 119.800 -0.395 0.000 2.331 90 Q HA 0.470 4.810 4.340 -0.000 0.000 0.272 90 Q C -1.580 174.173 176.000 -0.412 0.000 1.062 90 Q CA -0.133 55.406 55.803 -0.440 0.000 0.806 90 Q CB 1.954 30.502 28.738 -0.317 0.000 1.312 90 Q HN 0.948 nan 8.270 nan 0.000 0.431 91 Q N 2.654 122.230 119.800 -0.373 0.000 2.337 91 Q HA 0.282 4.622 4.340 -0.000 0.000 0.266 91 Q C -1.672 174.176 176.000 -0.255 0.000 1.023 91 Q CA -0.651 54.961 55.803 -0.317 0.000 0.829 91 Q CB 1.489 30.044 28.738 -0.306 0.000 1.306 91 Q HN 0.721 nan 8.270 nan 0.000 0.449 92 H N 2.991 121.835 119.070 -0.376 0.000 2.476 92 H HA 0.478 5.034 4.556 -0.000 0.000 0.328 92 H C 0.256 175.293 175.328 -0.484 0.000 1.073 92 H CA 1.126 56.813 56.048 -0.603 0.000 1.229 92 H CB 1.049 30.392 29.762 -0.697 0.000 1.432 92 H HN 0.981 nan 8.280 nan 0.000 0.477 93 G N 5.325 113.561 108.800 -0.940 0.000 2.598 93 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 93 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 93 G C -2.739 172.002 174.900 -0.265 0.000 1.302 93 G CA -0.295 44.462 45.100 -0.571 0.000 0.903 93 G HN 0.608 nan 8.290 nan 0.000 0.575 94 P HA 0.610 nan 4.420 nan 0.000 0.281 94 P C 0.520 177.776 177.300 -0.073 0.000 1.264 94 P CA 0.262 63.206 63.100 -0.259 0.000 0.824 94 P CB 0.653 32.147 31.700 -0.344 0.000 1.092 95 F N -3.580 116.271 119.950 -0.166 0.000 2.558 95 F HA -0.266 4.261 4.527 -0.000 0.000 0.554 95 F C 0.040 175.547 175.800 -0.487 0.000 0.517 95 F CA 1.528 59.343 58.000 -0.307 0.000 1.084 95 F CB -2.162 36.626 39.000 -0.353 0.000 1.821 95 F HN 0.253 nan 8.300 nan 0.000 0.262 96 Y N -2.303 118.017 120.300 0.034 0.000 2.512 96 Y HA 0.433 4.983 4.550 -0.000 0.000 0.348 96 Y C -0.545 175.274 175.900 -0.135 0.000 0.990 96 Y CA -1.644 56.461 58.100 0.008 0.000 1.033 96 Y CB 0.866 39.334 38.460 0.014 0.000 1.259 96 Y HN 0.031 nan 8.280 nan 0.000 0.461 97 W N 5.569 126.852 121.300 -0.028 0.000 2.510 97 W HA 0.610 5.270 4.660 -0.000 0.000 0.388 97 W C -1.384 174.997 176.519 -0.230 0.000 1.092 97 W CA 0.104 57.339 57.345 -0.184 0.000 1.562 97 W CB -0.036 29.419 29.460 -0.007 0.000 1.603 97 W HN 0.319 nan 8.180 nan 0.000 0.396 98 L N 4.226 125.151 121.223 -0.498 0.000 2.469 98 L HA 0.538 4.878 4.340 -0.000 0.000 0.256 98 L C -1.018 175.448 176.870 -0.673 0.000 1.006 98 L CA -1.161 53.492 54.840 -0.311 0.000 0.832 98 L CB 1.777 43.745 42.059 -0.152 0.000 1.421 98 L HN -0.099 nan 8.230 nan 0.000 0.410 99 F N -0.331 119.538 119.950 -0.134 0.000 2.467 99 F HA 0.601 5.128 4.527 -0.000 0.000 0.336 99 F C 0.076 175.749 175.800 -0.211 0.000 1.123 99 F CA -0.520 57.341 58.000 -0.231 0.000 0.964 99 F CB 2.360 41.243 39.000 -0.195 0.000 1.136 99 F HN 0.214 nan 8.300 nan 0.000 0.447 100 T N 3.749 118.218 114.554 -0.141 0.000 2.807 100 T HA 0.565 4.915 4.350 -0.000 0.000 0.279 100 T C -0.860 173.691 174.700 -0.249 0.000 0.993 100 T CA -0.532 61.513 62.100 -0.093 0.000 0.970 100 T CB 0.706 69.534 68.868 -0.067 0.000 0.950 100 T HN 0.148 nan 8.240 nan 0.000 0.441 101 F N 1.195 121.157 119.950 0.019 0.000 2.450 101 F HA 0.610 5.136 4.527 -0.000 0.000 0.332 101 F C 1.298 177.128 175.800 0.051 0.000 1.093 101 F CA -0.682 57.331 58.000 0.021 0.000 1.003 101 F CB 1.143 40.134 39.000 -0.014 0.000 1.151 101 F HN 0.719 nan 8.300 nan 0.000 0.474 102 G N 0.964 109.911 108.800 0.244 0.000 2.667 102 G HA2 0.108 4.068 3.960 -0.000 0.000 0.250 102 G HA3 0.108 4.068 3.960 -0.000 0.000 0.250 102 G C 0.264 175.357 174.900 0.321 0.000 1.212 102 G CA -0.413 44.817 45.100 0.217 0.000 0.874 102 G HN 0.793 nan 8.290 nan 0.000 0.561 103 Q N -0.261 119.681 119.800 0.237 0.000 2.472 103 Q HA 0.267 4.607 4.340 -0.000 0.000 0.208 103 Q C 1.200 177.345 176.000 0.242 0.000 0.958 103 Q CA 0.614 56.559 55.803 0.236 0.000 0.932 103 Q CB 0.164 28.994 28.738 0.152 0.000 1.007 103 Q HN 1.022 nan 8.270 nan 0.000 0.508 104 G N 0.089 108.976 108.800 0.144 0.000 2.629 104 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.686 104 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.686 104 G C -0.716 174.150 174.900 -0.057 0.000 1.232 104 G CA -0.833 44.132 45.100 -0.225 0.000 0.803 104 G HN -0.007 nan 8.290 nan 0.000 0.638 105 T N 1.156 115.675 114.554 -0.058 0.000 2.906 105 T HA 0.504 4.854 4.350 -0.000 0.000 0.302 105 T C 0.079 174.838 174.700 0.099 0.000 1.002 105 T CA -0.593 61.548 62.100 0.069 0.000 0.988 105 T CB 1.575 70.523 68.868 0.133 0.000 0.972 105 T HN 0.704 nan 8.240 nan 0.000 0.447 106 K N 3.206 123.661 120.400 0.092 0.000 2.285 106 K HA 0.467 4.786 4.320 -0.000 0.000 0.286 106 K C -0.664 176.051 176.600 0.192 0.000 1.072 106 K CA -0.442 55.926 56.287 0.134 0.000 0.913 106 K CB 0.386 32.953 32.500 0.112 0.000 1.067 106 K HN 0.336 nan 8.250 nan 0.000 0.479 107 V N 4.989 125.064 119.914 0.269 0.000 2.318 107 V HA 0.235 4.354 4.120 -0.000 0.000 0.271 107 V C -0.187 176.183 176.094 0.460 0.000 1.030 107 V CA -0.586 61.903 62.300 0.315 0.000 0.844 107 V CB 0.868 32.849 31.823 0.264 0.000 1.015 107 V HN 0.817 nan 8.190 nan 0.000 0.460 108 E N 3.002 123.434 120.200 0.387 0.000 2.235 108 E HA 0.556 4.906 4.350 -0.000 0.000 0.265 108 E C -0.698 175.958 176.600 0.092 0.000 0.940 108 E CA -0.915 55.649 56.400 0.274 0.000 0.819 108 E CB 2.999 32.846 29.700 0.246 0.000 1.206 108 E HN 0.627 nan 8.360 nan 0.000 0.409 109 I N 1.900 122.191 120.570 -0.465 0.000 2.395 109 I HA 0.153 4.323 4.170 -0.000 0.000 0.289 109 I C -0.422 175.486 176.117 -0.348 0.000 1.023 109 I CA -0.207 60.572 61.300 -0.868 0.000 1.350 109 I CB 0.398 37.505 38.000 -1.487 0.000 1.409 109 I HN 0.303 nan 8.210 nan 0.000 0.507 110 K N 7.508 127.780 120.400 -0.212 0.000 2.205 110 K HA 0.468 4.788 4.320 -0.000 0.000 0.279 110 K C -0.685 175.690 176.600 -0.376 0.000 1.027 110 K CA -0.485 55.705 56.287 -0.162 0.000 0.932 110 K CB 0.839 33.359 32.500 0.033 0.000 1.032 110 K HN 0.698 nan 8.250 nan 0.000 0.466 111 R N -0.031 120.069 120.500 -0.667 0.000 2.795 111 R HA 0.332 4.672 4.340 -0.000 0.000 0.268 111 R C -0.989 175.134 176.300 -0.296 0.000 1.041 111 R CA -1.011 54.791 56.100 -0.497 0.000 0.927 111 R CB 0.319 30.270 30.300 -0.583 0.000 1.235 111 R HN 0.580 nan 8.270 nan 0.000 0.463 112 T N -0.657 113.821 114.554 -0.127 0.000 2.906 112 T HA 0.158 4.508 4.350 -0.000 0.000 0.320 112 T C 0.733 175.513 174.700 0.133 0.000 1.088 112 T CA -0.678 61.430 62.100 0.014 0.000 1.120 112 T CB 0.582 69.459 68.868 0.015 0.000 1.000 112 T HN 0.331 nan 8.240 nan 0.000 0.550 113 V N 2.013 122.048 119.914 0.202 0.000 2.763 113 V HA 0.432 4.552 4.120 -0.000 0.000 0.306 113 V C 0.783 177.026 176.094 0.249 0.000 1.059 113 V CA 0.279 62.747 62.300 0.279 0.000 1.138 113 V CB 0.019 31.942 31.823 0.167 0.000 0.940 113 V HN 1.274 nan 8.190 nan 0.000 0.489 114 A N 4.451 127.482 122.820 0.351 0.000 2.385 114 A HA 0.792 5.112 4.320 -0.000 0.000 0.290 114 A C -0.004 177.771 177.584 0.319 0.000 1.094 114 A CA -0.167 52.034 52.037 0.272 0.000 0.729 114 A CB 1.076 20.213 19.000 0.229 0.000 1.194 114 A HN 1.383 nan 8.150 nan 0.000 0.442 115 A N 4.525 127.484 122.820 0.232 0.000 2.498 115 A HA 0.592 4.912 4.320 -0.000 0.000 0.239 115 A C -2.146 175.486 177.584 0.080 0.000 1.068 115 A CA -0.815 51.334 52.037 0.186 0.000 0.766 115 A CB -0.421 18.648 19.000 0.115 0.000 1.003 115 A HN 0.581 nan 8.150 nan 0.000 0.497 116 P HA 0.186 nan 4.420 nan 0.000 0.275 116 P C -0.598 176.683 177.300 -0.031 0.000 1.227 116 P CA -0.153 62.928 63.100 -0.032 0.000 0.781 116 P CB 0.929 32.428 31.700 -0.336 0.000 0.906 117 S N 1.248 116.968 115.700 0.034 0.000 2.513 117 S HA 0.342 4.812 4.470 -0.000 0.000 0.276 117 S C 0.269 174.744 174.600 -0.207 0.000 1.254 117 S CA -0.639 57.501 58.200 -0.100 0.000 1.053 117 S CB 0.570 63.785 63.200 0.024 0.000 0.958 117 S HN 0.222 nan 8.310 nan 0.000 0.491 118 V N 3.913 123.552 119.914 -0.458 0.000 2.483 118 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 118 V C -0.886 174.789 176.094 -0.698 0.000 1.035 118 V CA -0.607 61.467 62.300 -0.376 0.000 0.896 118 V CB 0.625 32.297 31.823 -0.251 0.000 0.986 118 V HN 0.785 nan 8.190 nan 0.000 0.447 119 F N 4.170 124.082 119.950 -0.064 0.000 2.556 119 F HA 0.643 5.170 4.527 -0.000 0.000 0.314 119 F C -0.268 175.397 175.800 -0.224 0.000 1.106 119 F CA -0.540 57.347 58.000 -0.188 0.000 0.911 119 F CB 1.905 40.775 39.000 -0.218 0.000 1.190 119 F HN 0.323 nan 8.300 nan 0.000 0.448 120 I N 3.092 123.580 120.570 -0.137 0.000 2.474 120 I HA 0.565 4.735 4.170 -0.000 0.000 0.294 120 I C -1.673 174.311 176.117 -0.222 0.000 1.005 120 I CA -0.679 60.626 61.300 0.008 0.000 1.113 120 I CB 1.149 39.284 38.000 0.225 0.000 1.289 120 I HN 0.452 nan 8.210 nan 0.000 0.436 121 F N 7.922 128.010 119.950 0.230 0.000 2.445 121 F HA 0.507 5.034 4.527 -0.000 0.000 0.348 121 F C -2.180 173.582 175.800 -0.063 0.000 1.125 121 F CA -2.279 55.749 58.000 0.046 0.000 0.983 121 F CB 1.022 40.051 39.000 0.049 0.000 1.198 121 F HN 0.277 nan 8.300 nan 0.000 0.436 122 P HA 0.066 nan 4.420 nan 0.000 0.270 122 P C -2.443 174.738 177.300 -0.199 0.000 1.227 122 P CA -0.937 61.836 63.100 -0.546 0.000 0.788 122 P CB -0.234 30.877 31.700 -0.982 0.000 0.926 123 P HA -0.009 nan 4.420 nan 0.000 0.268 123 P C -0.149 177.042 177.300 -0.182 0.000 1.205 123 P CA 0.222 63.162 63.100 -0.266 0.000 0.771 123 P CB 0.177 31.574 31.700 -0.506 0.000 0.858 124 S N 1.073 116.695 115.700 -0.130 0.000 2.593 124 S HA 0.070 4.540 4.470 -0.000 0.000 0.269 124 S C 0.908 175.460 174.600 -0.080 0.000 1.334 124 S CA -0.401 57.746 58.200 -0.089 0.000 1.015 124 S CB 0.484 63.640 63.200 -0.074 0.000 0.912 124 S HN 0.429 nan 8.310 nan 0.000 0.541 125 D N 1.161 121.533 120.400 -0.047 0.000 2.224 125 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 125 D C 2.139 178.421 176.300 -0.030 0.000 0.965 125 D CA 1.533 55.517 54.000 -0.028 0.000 0.852 125 D CB -0.136 40.659 40.800 -0.008 0.000 0.947 125 D HN 0.762 nan 8.370 nan 0.000 0.494 126 S N 0.379 116.057 115.700 -0.036 0.000 2.383 126 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 126 S C 1.945 176.519 174.600 -0.044 0.000 1.026 126 S CA 0.763 58.942 58.200 -0.035 0.000 0.981 126 S CB -0.194 62.986 63.200 -0.034 0.000 0.818 126 S HN 0.231 nan 8.310 nan 0.000 0.472 127 Q N 0.934 120.697 119.800 -0.062 0.000 2.049 127 Q HA 0.029 4.369 4.340 -0.000 0.000 0.198 127 Q C 2.250 178.206 176.000 -0.072 0.000 0.971 127 Q CA 1.256 57.015 55.803 -0.074 0.000 0.833 127 Q CB -0.298 28.379 28.738 -0.101 0.000 0.896 127 Q HN 0.614 nan 8.270 nan 0.000 0.434 128 L N 0.829 122.004 121.223 -0.081 0.000 2.081 128 L HA -0.263 4.076 4.340 -0.000 0.000 0.212 128 L C 2.952 179.808 176.870 -0.023 0.000 1.080 128 L CA 1.882 56.687 54.840 -0.059 0.000 0.754 128 L CB -0.833 41.203 42.059 -0.037 0.000 0.893 128 L HN 0.278 nan 8.230 nan 0.000 0.433 129 K N 0.262 120.650 120.400 -0.020 0.000 2.097 129 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 129 K C 2.209 178.801 176.600 -0.013 0.000 1.049 129 K CA 1.762 58.043 56.287 -0.011 0.000 0.933 129 K CB -1.377 31.117 32.500 -0.011 0.000 0.717 129 K HN 0.590 nan 8.250 nan 0.000 0.442 130 S N -1.316 114.370 115.700 -0.023 0.000 2.419 130 S HA 0.173 4.643 4.470 -0.000 0.000 0.235 130 S C 1.859 176.448 174.600 -0.018 0.000 1.019 130 S CA 1.414 59.601 58.200 -0.022 0.000 0.982 130 S CB -0.445 62.736 63.200 -0.031 0.000 0.789 130 S HN 1.841 nan 8.310 nan 0.000 0.490 131 G N -0.591 108.198 108.800 -0.018 0.000 2.138 131 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.193 131 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.193 131 G C 0.028 174.918 174.900 -0.017 0.000 0.998 131 G CA -0.010 45.085 45.100 -0.008 0.000 0.668 131 G HN 0.769 nan 8.290 nan 0.000 0.516 132 T N -0.097 114.433 114.554 -0.041 0.000 2.909 132 T HA 0.783 5.133 4.350 -0.000 0.000 0.299 132 T C -0.257 174.369 174.700 -0.124 0.000 1.073 132 T CA 0.297 62.359 62.100 -0.063 0.000 0.999 132 T CB 2.081 70.914 68.868 -0.059 0.000 1.098 132 T HN 1.500 nan 8.240 nan 0.000 0.477 133 A N 1.828 124.545 122.820 -0.171 0.000 2.318 133 A HA 0.764 5.084 4.320 -0.000 0.000 0.317 133 A C -0.280 177.145 177.584 -0.264 0.000 1.159 133 A CA -0.673 51.162 52.037 -0.337 0.000 0.799 133 A CB 0.892 19.516 19.000 -0.627 0.000 1.194 133 A HN 0.659 nan 8.150 nan 0.000 0.479 134 S N 1.160 116.714 115.700 -0.243 0.000 2.498 134 S HA 0.546 5.016 4.470 -0.000 0.000 0.317 134 S C -0.423 174.080 174.600 -0.161 0.000 1.090 134 S CA -0.505 57.586 58.200 -0.181 0.000 1.089 134 S CB 1.403 64.533 63.200 -0.117 0.000 0.997 134 S HN 0.602 nan 8.310 nan 0.000 0.470 135 V N 3.755 123.569 119.914 -0.166 0.000 2.370 135 V HA 0.463 4.583 4.120 -0.000 0.000 0.283 135 V C -0.226 175.960 176.094 0.155 0.000 1.023 135 V CA -0.720 61.581 62.300 0.000 0.000 0.857 135 V CB 1.382 33.198 31.823 -0.012 0.000 0.985 135 V HN 0.656 nan 8.190 nan 0.000 0.443 136 V N 4.035 124.181 119.914 0.387 0.000 2.398 136 V HA 0.367 4.487 4.120 -0.000 0.000 0.286 136 V C -0.033 176.465 176.094 0.675 0.000 1.026 136 V CA -0.436 62.159 62.300 0.491 0.000 0.868 136 V CB 1.660 33.680 31.823 0.329 0.000 0.982 136 V HN 1.024 nan 8.190 nan 0.000 0.443 137 c N 7.383 126.357 118.600 0.623 0.000 2.298 137 c HA 0.771 5.341 4.570 -0.000 0.000 0.323 137 c C -0.426 173.846 174.090 0.303 0.000 1.284 137 c CA -0.652 55.882 56.329 0.341 0.000 1.577 137 c CB 0.262 42.750 42.510 -0.036 0.000 2.249 137 c HN 0.842 nan 8.230 nan 0.000 0.497 138 L N 6.962 128.388 121.223 0.337 0.000 2.317 138 L HA 0.786 5.126 4.340 -0.000 0.000 0.281 138 L C -1.224 175.810 176.870 0.274 0.000 1.024 138 L CA -0.087 54.962 54.840 0.348 0.000 0.810 138 L CB 1.316 43.658 42.059 0.472 0.000 1.240 138 L HN 0.569 nan 8.230 nan 0.000 0.427 139 L N 4.951 126.317 121.223 0.239 0.000 2.298 139 L HA 0.506 4.845 4.340 -0.000 0.000 0.284 139 L C -0.418 176.694 176.870 0.403 0.000 1.013 139 L CA -0.111 54.840 54.840 0.184 0.000 0.824 139 L CB 1.056 43.059 42.059 -0.093 0.000 1.221 139 L HN 0.659 nan 8.230 nan 0.000 0.418 140 N N 2.737 121.663 118.700 0.378 0.000 2.408 140 N HA 0.376 5.116 4.740 -0.000 0.000 0.280 140 N C -0.660 175.034 175.510 0.306 0.000 1.002 140 N CA -0.273 52.987 53.050 0.350 0.000 0.907 140 N CB 0.641 39.349 38.487 0.369 0.000 1.161 140 N HN 0.419 nan 8.380 nan 0.000 0.488 141 N N 1.911 120.723 118.700 0.188 0.000 2.614 141 N HA -0.229 4.511 4.740 -0.000 0.000 0.276 141 N C -1.493 174.109 175.510 0.152 0.000 1.119 141 N CA 0.961 54.062 53.050 0.084 0.000 0.742 141 N CB -1.393 37.141 38.487 0.079 0.000 0.900 141 N HN 0.477 nan 8.380 nan 0.000 0.549 142 F N -1.145 118.839 119.950 0.057 0.000 2.561 142 F HA 0.817 5.344 4.527 -0.000 0.000 0.321 142 F C -0.437 175.490 175.800 0.213 0.000 1.065 142 F CA -1.433 56.573 58.000 0.010 0.000 0.934 142 F CB 1.426 40.234 39.000 -0.319 0.000 1.215 142 F HN 0.077 nan 8.300 nan 0.000 0.471 143 Y N 2.927 123.414 120.300 0.312 0.000 2.470 143 Y HA 0.579 5.129 4.550 -0.000 0.000 0.341 143 Y C -2.894 173.304 175.900 0.497 0.000 1.021 143 Y CA -2.453 55.855 58.100 0.347 0.000 1.025 143 Y CB 2.686 41.246 38.460 0.166 0.000 1.266 143 Y HN 0.515 nan 8.280 nan 0.000 0.448 144 P HA 0.181 nan 4.420 nan 0.000 0.279 144 P C 0.083 177.337 177.300 -0.077 0.000 1.282 144 P CA -0.115 62.505 63.100 -0.800 0.000 0.788 144 P CB 1.151 32.504 31.700 -0.577 0.000 1.139 145 R N -0.187 120.120 120.500 -0.322 0.000 2.127 145 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 145 R C 0.175 176.508 176.300 0.054 0.000 1.134 145 R CA 1.268 57.141 56.100 -0.379 0.000 0.975 145 R CB -0.351 29.475 30.300 -0.790 0.000 0.865 145 R HN 0.458 nan 8.270 nan 0.000 0.447 146 E N 0.089 120.301 120.200 0.020 0.000 2.415 146 E HA 0.263 4.613 4.350 -0.000 0.000 0.263 146 E C -1.061 175.616 176.600 0.129 0.000 0.995 146 E CA 0.669 57.092 56.400 0.038 0.000 0.915 146 E CB 1.465 31.151 29.700 -0.024 0.000 0.951 146 E HN 0.412 nan 8.360 nan 0.000 0.449 147 A N 3.410 126.259 122.820 0.049 0.000 2.594 147 A HA 0.522 4.842 4.320 -0.000 0.000 0.296 147 A C -1.185 176.368 177.584 -0.052 0.000 1.061 147 A CA -0.862 51.160 52.037 -0.026 0.000 0.689 147 A CB 1.352 20.206 19.000 -0.242 0.000 1.280 147 A HN 0.419 nan 8.150 nan 0.000 0.406 148 K N 1.583 121.940 120.400 -0.071 0.000 2.265 148 K HA 0.651 4.971 4.320 -0.000 0.000 0.267 148 K C -1.496 175.041 176.600 -0.105 0.000 0.994 148 K CA -0.380 55.866 56.287 -0.067 0.000 0.860 148 K CB 1.389 33.856 32.500 -0.056 0.000 1.099 148 K HN 0.486 nan 8.250 nan 0.000 0.448 149 V N 4.918 124.773 119.914 -0.098 0.000 2.409 149 V HA 0.299 4.419 4.120 -0.000 0.000 0.291 149 V C -0.659 175.342 176.094 -0.154 0.000 1.020 149 V CA -0.802 61.401 62.300 -0.162 0.000 0.848 149 V CB 1.466 33.198 31.823 -0.152 0.000 0.990 149 V HN 0.785 nan 8.190 nan 0.000 0.430 150 Q N 3.242 122.912 119.800 -0.218 0.000 2.340 150 Q HA 0.429 4.769 4.340 -0.000 0.000 0.268 150 Q C -1.483 174.372 176.000 -0.242 0.000 1.031 150 Q CA -0.505 55.211 55.803 -0.144 0.000 0.804 150 Q CB 2.764 31.455 28.738 -0.079 0.000 1.286 150 Q HN 0.719 nan 8.270 nan 0.000 0.448 151 W N 2.238 123.536 121.300 -0.003 0.000 2.365 151 W HA 0.377 5.037 4.660 -0.000 0.000 0.316 151 W C 0.144 176.639 176.519 -0.038 0.000 1.164 151 W CA -0.290 57.055 57.345 0.000 0.000 1.204 151 W CB 1.079 30.557 29.460 0.030 0.000 1.213 151 W HN 0.194 nan 8.180 nan 0.000 0.539 152 K N 2.259 122.785 120.400 0.210 0.000 2.482 152 K HA 0.603 4.923 4.320 -0.000 0.000 0.251 152 K C -1.563 175.006 176.600 -0.051 0.000 0.936 152 K CA -1.020 55.289 56.287 0.036 0.000 0.791 152 K CB 2.577 35.056 32.500 -0.036 0.000 1.213 152 K HN 0.139 nan 8.250 nan 0.000 0.428 153 V N 3.005 122.799 119.914 -0.201 0.000 2.409 153 V HA 0.125 4.244 4.120 -0.000 0.000 0.290 153 V C -0.570 175.266 176.094 -0.431 0.000 1.017 153 V CA -0.665 61.339 62.300 -0.493 0.000 0.841 153 V CB 1.354 32.844 31.823 -0.555 0.000 1.003 153 V HN 0.877 nan 8.190 nan 0.000 0.426 154 D N 4.190 124.368 120.400 -0.371 0.000 2.772 154 D HA -0.200 4.440 4.640 -0.000 0.000 0.233 154 D C 1.034 177.253 176.300 -0.134 0.000 1.143 154 D CA 1.396 55.282 54.000 -0.190 0.000 0.700 154 D CB -0.883 39.875 40.800 -0.070 0.000 1.076 154 D HN 0.845 nan 8.370 nan 0.000 0.430 155 N N -2.405 116.213 118.700 -0.137 0.000 2.965 155 N HA -0.231 4.509 4.740 -0.000 0.000 0.232 155 N C -0.202 175.259 175.510 -0.082 0.000 0.913 155 N CA 1.380 54.375 53.050 -0.093 0.000 0.981 155 N CB -1.056 37.391 38.487 -0.068 0.000 1.077 155 N HN 0.595 nan 8.380 nan 0.000 0.589 156 A N 0.709 123.465 122.820 -0.106 0.000 2.269 156 A HA 0.536 4.856 4.320 -0.000 0.000 0.302 156 A C 0.359 177.906 177.584 -0.061 0.000 1.266 156 A CA -0.428 51.558 52.037 -0.085 0.000 0.894 156 A CB 0.430 19.363 19.000 -0.111 0.000 1.147 156 A HN 0.337 nan 8.150 nan 0.000 0.537 157 L N 2.536 123.740 121.223 -0.031 0.000 2.525 157 L HA 0.115 4.455 4.340 -0.000 0.000 0.278 157 L C 0.064 176.941 176.870 0.013 0.000 1.218 157 L CA 1.122 55.962 54.840 -0.000 0.000 0.878 157 L CB 0.292 42.350 42.059 -0.002 0.000 1.127 157 L HN 0.689 nan 8.230 nan 0.000 0.492 158 Q N 3.419 123.254 119.800 0.058 0.000 2.306 158 Q HA 0.625 4.965 4.340 -0.000 0.000 0.265 158 Q C -0.726 175.317 176.000 0.071 0.000 1.022 158 Q CA -0.475 55.363 55.803 0.059 0.000 0.853 158 Q CB 1.921 30.716 28.738 0.094 0.000 1.327 158 Q HN 0.798 nan 8.270 nan 0.000 0.449 159 S N -1.677 114.050 115.700 0.045 0.000 2.569 159 S HA 0.727 5.197 4.470 -0.000 0.000 0.280 159 S C 0.549 175.168 174.600 0.031 0.000 1.111 159 S CA 0.023 58.251 58.200 0.045 0.000 0.887 159 S CB 1.844 65.064 63.200 0.033 0.000 1.095 159 S HN 0.957 nan 8.310 nan 0.000 0.476 160 G N 1.889 110.709 108.800 0.033 0.000 2.184 160 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 160 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 160 G C 0.204 175.110 174.900 0.011 0.000 0.975 160 G CA 0.588 45.701 45.100 0.021 0.000 0.642 160 G HN 1.516 nan 8.290 nan 0.000 0.536 161 N N -0.279 118.422 118.700 0.002 0.000 2.241 161 N HA 0.356 5.096 4.740 -0.000 0.000 0.238 161 N C 0.154 175.623 175.510 -0.069 0.000 1.244 161 N CA 0.709 53.740 53.050 -0.031 0.000 0.880 161 N CB 0.260 38.723 38.487 -0.040 0.000 1.179 161 N HN 0.998 nan 8.380 nan 0.000 0.513 162 S N -0.816 114.872 115.700 -0.020 0.000 2.564 162 S HA 0.649 5.119 4.470 -0.000 0.000 0.274 162 S C -1.206 173.433 174.600 0.065 0.000 1.124 162 S CA -0.756 57.442 58.200 -0.004 0.000 0.869 162 S CB 2.329 65.557 63.200 0.048 0.000 1.105 162 S HN 0.141 nan 8.310 nan 0.000 0.472 163 Q N 0.611 120.460 119.800 0.081 0.000 2.389 163 Q HA 0.507 4.847 4.340 -0.000 0.000 0.277 163 Q C -1.335 174.737 176.000 0.120 0.000 1.082 163 Q CA -0.756 55.099 55.803 0.087 0.000 0.810 163 Q CB 2.690 31.460 28.738 0.054 0.000 1.374 163 Q HN 0.753 nan 8.270 nan 0.000 0.422 164 E N 0.615 120.881 120.200 0.111 0.000 2.212 164 E HA 0.601 4.951 4.350 -0.000 0.000 0.270 164 E C -1.061 175.595 176.600 0.094 0.000 0.956 164 E CA -0.617 55.854 56.400 0.118 0.000 0.825 164 E CB 2.162 31.928 29.700 0.111 0.000 1.167 164 E HN 0.270 nan 8.360 nan 0.000 0.400 165 S N 1.141 116.903 115.700 0.103 0.000 2.547 165 S HA 0.435 4.905 4.470 -0.000 0.000 0.281 165 S C -1.579 173.084 174.600 0.106 0.000 1.118 165 S CA -0.664 57.589 58.200 0.089 0.000 0.947 165 S CB 1.663 64.909 63.200 0.077 0.000 1.053 165 S HN 0.264 nan 8.310 nan 0.000 0.482 166 V N 5.058 125.028 119.914 0.093 0.000 2.604 166 V HA 0.743 4.863 4.120 -0.000 0.000 0.305 166 V C 0.388 176.545 176.094 0.105 0.000 1.043 166 V CA -0.261 62.102 62.300 0.106 0.000 0.888 166 V CB 1.754 33.620 31.823 0.072 0.000 0.995 166 V HN 1.098 nan 8.190 nan 0.000 0.429 167 T N 3.573 118.196 114.554 0.114 0.000 2.766 167 T HA 0.352 4.702 4.350 -0.000 0.000 0.295 167 T C 0.139 174.930 174.700 0.152 0.000 1.024 167 T CA -0.475 61.683 62.100 0.097 0.000 1.018 167 T CB 0.599 69.500 68.868 0.054 0.000 1.002 167 T HN 0.722 nan 8.240 nan 0.000 0.532 168 E N 0.830 121.086 120.200 0.095 0.000 2.390 168 E HA 0.058 4.408 4.350 -0.000 0.000 0.261 168 E C 0.282 176.856 176.600 -0.042 0.000 1.076 168 E CA -0.219 56.236 56.400 0.092 0.000 0.905 168 E CB 0.533 30.264 29.700 0.051 0.000 0.984 168 E HN 0.736 nan 8.360 nan 0.000 0.427 169 Q N 1.616 121.309 119.800 -0.180 0.000 2.308 169 Q HA -0.135 4.205 4.340 -0.000 0.000 0.313 169 Q C -0.554 175.278 176.000 -0.281 0.000 1.075 169 Q CA 0.396 55.878 55.803 -0.536 0.000 0.995 169 Q CB 0.316 28.756 28.738 -0.496 0.000 1.107 169 Q HN 0.314 nan 8.270 nan 0.000 0.380 170 D N 1.197 121.425 120.400 -0.287 0.000 2.424 170 D HA -0.031 4.609 4.640 -0.000 0.000 0.244 170 D C 0.780 176.992 176.300 -0.146 0.000 1.134 170 D CA 0.607 54.507 54.000 -0.167 0.000 0.881 170 D CB 0.891 41.604 40.800 -0.145 0.000 1.191 170 D HN 0.575 nan 8.370 nan 0.000 0.445 171 S N 1.526 117.173 115.700 -0.088 0.000 2.461 171 S HA -0.091 4.378 4.470 -0.000 0.000 0.228 171 S C 1.768 176.333 174.600 -0.059 0.000 1.005 171 S CA 0.162 58.325 58.200 -0.062 0.000 0.942 171 S CB 0.208 63.395 63.200 -0.022 0.000 0.776 171 S HN 0.258 nan 8.310 nan 0.000 0.514 172 K N 1.686 122.051 120.400 -0.059 0.000 2.128 172 K HA 0.068 4.387 4.320 -0.000 0.000 0.202 172 K C 1.528 178.088 176.600 -0.066 0.000 1.050 172 K CA 1.266 57.524 56.287 -0.049 0.000 0.966 172 K CB -0.556 31.923 32.500 -0.034 0.000 0.759 172 K HN 0.908 nan 8.250 nan 0.000 0.454 173 D N -1.865 118.483 120.400 -0.086 0.000 2.469 173 D HA 0.163 4.803 4.640 -0.000 0.000 0.213 173 D C 0.019 176.227 176.300 -0.154 0.000 1.135 173 D CA 0.360 54.301 54.000 -0.097 0.000 0.834 173 D CB 0.256 41.018 40.800 -0.063 0.000 1.009 173 D HN 0.019 nan 8.370 nan 0.000 0.507 174 S N -0.628 114.950 115.700 -0.203 0.000 3.476 174 S HA -0.174 4.296 4.470 -0.000 0.000 0.309 174 S C 0.557 174.960 174.600 -0.329 0.000 1.222 174 S CA 1.095 59.114 58.200 -0.301 0.000 0.922 174 S CB -2.475 60.515 63.200 -0.351 0.000 1.023 174 S HN 0.859 nan 8.310 nan 0.000 0.591 175 T N -1.169 113.222 114.554 -0.271 0.000 2.912 175 T HA 0.732 5.082 4.350 -0.000 0.000 0.280 175 T C -0.164 174.235 174.700 -0.503 0.000 0.989 175 T CA -0.605 61.350 62.100 -0.241 0.000 0.995 175 T CB 0.899 69.703 68.868 -0.107 0.000 1.077 175 T HN 0.172 nan 8.240 nan 0.000 0.531 176 Y N -0.593 119.497 120.300 -0.350 0.000 2.534 176 Y HA 0.656 5.206 4.550 -0.000 0.000 0.329 176 Y C 0.746 176.263 175.900 -0.640 0.000 1.154 176 Y CA -0.838 56.961 58.100 -0.502 0.000 1.192 176 Y CB 2.229 40.291 38.460 -0.663 0.000 1.275 176 Y HN 0.738 nan 8.280 nan 0.000 0.491 177 S N 1.425 117.032 115.700 -0.156 0.000 2.634 177 S HA 0.776 5.246 4.470 -0.000 0.000 0.296 177 S C -1.718 173.002 174.600 0.200 0.000 1.104 177 S CA -0.832 57.394 58.200 0.044 0.000 0.920 177 S CB 1.970 65.229 63.200 0.099 0.000 1.111 177 S HN 0.571 nan 8.310 nan 0.000 0.493 178 L N 1.854 123.300 121.223 0.372 0.000 2.513 178 L HA 0.654 4.993 4.340 -0.000 0.000 0.261 178 L C -1.119 175.897 176.870 0.244 0.000 0.945 178 L CA -0.275 54.752 54.840 0.312 0.000 0.848 178 L CB 1.941 44.249 42.059 0.416 0.000 1.334 178 L HN 0.786 nan 8.230 nan 0.000 0.407 179 S N 2.088 117.904 115.700 0.194 0.000 2.472 179 S HA 0.718 5.188 4.470 -0.000 0.000 0.303 179 S C -0.619 174.103 174.600 0.203 0.000 1.099 179 S CA -0.573 57.746 58.200 0.197 0.000 1.077 179 S CB 1.787 65.083 63.200 0.160 0.000 1.031 179 S HN 0.649 nan 8.310 nan 0.000 0.487 180 S N 2.048 117.908 115.700 0.267 0.000 2.519 180 S HA 0.652 5.121 4.470 -0.000 0.000 0.309 180 S C -0.915 173.987 174.600 0.504 0.000 1.100 180 S CA -0.456 57.962 58.200 0.363 0.000 1.059 180 S CB 0.907 64.337 63.200 0.383 0.000 1.008 180 S HN 0.805 nan 8.310 nan 0.000 0.478 181 T N 5.465 120.207 114.554 0.313 0.000 2.791 181 T HA 0.410 4.760 4.350 -0.000 0.000 0.288 181 T C -0.849 173.786 174.700 -0.108 0.000 0.999 181 T CA -0.417 61.762 62.100 0.131 0.000 0.952 181 T CB 0.979 69.885 68.868 0.064 0.000 0.938 181 T HN 0.551 nan 8.240 nan 0.000 0.444 182 L N 4.417 125.345 121.223 -0.491 0.000 2.265 182 L HA 0.551 4.891 4.340 -0.000 0.000 0.288 182 L C -0.241 176.406 176.870 -0.372 0.000 1.058 182 L CA 0.271 54.680 54.840 -0.718 0.000 0.809 182 L CB 0.691 41.829 42.059 -1.534 0.000 1.179 182 L HN 0.597 nan 8.230 nan 0.000 0.429 183 T N 6.602 121.020 114.554 -0.226 0.000 2.792 183 T HA 0.690 5.040 4.350 -0.000 0.000 0.280 183 T C -0.245 174.399 174.700 -0.094 0.000 0.990 183 T CA -0.409 61.606 62.100 -0.142 0.000 0.960 183 T CB 0.908 69.720 68.868 -0.094 0.000 0.939 183 T HN 0.460 nan 8.240 nan 0.000 0.439 184 L N 0.696 121.877 121.223 -0.070 0.000 2.277 184 L HA 0.627 4.967 4.340 -0.000 0.000 0.254 184 L C 0.408 177.284 176.870 0.011 0.000 1.044 184 L CA -1.339 53.502 54.840 0.002 0.000 0.842 184 L CB 1.648 43.759 42.059 0.086 0.000 1.422 184 L HN 0.449 nan 8.230 nan 0.000 0.422 185 S N -0.042 115.689 115.700 0.052 0.000 2.579 185 S HA 0.052 4.522 4.470 -0.000 0.000 0.275 185 S C 0.924 175.581 174.600 0.095 0.000 1.345 185 S CA -0.295 57.938 58.200 0.056 0.000 1.031 185 S CB 1.082 64.320 63.200 0.063 0.000 0.892 185 S HN 0.571 nan 8.310 nan 0.000 0.529 186 K N 1.942 122.384 120.400 0.071 0.000 2.063 186 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 186 K C 2.123 178.813 176.600 0.149 0.000 1.048 186 K CA 1.405 57.760 56.287 0.114 0.000 0.928 186 K CB -0.454 32.085 32.500 0.064 0.000 0.713 186 K HN 0.691 nan 8.250 nan 0.000 0.442 187 A N 1.779 124.657 122.820 0.097 0.000 1.883 187 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 187 A C 1.692 179.333 177.584 0.095 0.000 1.186 187 A CA 2.168 54.251 52.037 0.077 0.000 0.624 187 A CB -0.591 18.440 19.000 0.051 0.000 0.822 187 A HN 0.392 nan 8.150 nan 0.000 0.444 188 D N -2.126 118.352 120.400 0.129 0.000 2.224 188 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 188 D C 1.628 178.107 176.300 0.298 0.000 0.965 188 D CA 1.216 55.324 54.000 0.180 0.000 0.852 188 D CB -0.371 40.531 40.800 0.170 0.000 0.947 188 D HN 0.612 nan 8.370 nan 0.000 0.494 189 Y N 2.240 122.633 120.300 0.155 0.000 2.163 189 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 189 Y C 2.148 178.175 175.900 0.212 0.000 1.136 189 Y CA 1.563 59.777 58.100 0.190 0.000 1.147 189 Y CB -0.239 38.239 38.460 0.030 0.000 0.987 189 Y HN -0.179 nan 8.280 nan 0.000 0.509 190 E N 0.152 120.390 120.200 0.063 0.000 2.478 190 E HA -0.103 4.247 4.350 -0.000 0.000 0.198 190 E C 1.816 178.370 176.600 -0.075 0.000 1.046 190 E CA 0.812 57.182 56.400 -0.050 0.000 0.870 190 E CB -0.235 29.489 29.700 0.041 0.000 0.818 190 E HN 0.558 nan 8.360 nan 0.000 0.527 191 K N -0.467 119.879 120.400 -0.089 0.000 2.167 191 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 191 K C 0.820 177.145 176.600 -0.459 0.000 1.052 191 K CA 0.751 56.865 56.287 -0.287 0.000 0.956 191 K CB 0.140 32.400 32.500 -0.399 0.000 0.735 191 K HN 0.398 nan 8.250 nan 0.000 0.451 192 H N -0.864 118.192 119.070 -0.023 0.000 2.616 192 H HA 0.166 4.722 4.556 -0.000 0.000 0.353 192 H C 0.436 175.731 175.328 -0.055 0.000 1.170 192 H CA -0.322 55.674 56.048 -0.086 0.000 1.212 192 H CB 2.239 31.883 29.762 -0.197 0.000 1.653 192 H HN -0.114 nan 8.280 nan 0.000 0.537 193 K N 0.970 121.376 120.400 0.010 0.000 2.216 193 K HA 0.145 4.465 4.320 -0.000 0.000 0.207 193 K C -0.103 176.497 176.600 0.000 0.000 1.041 193 K CA 0.270 56.576 56.287 0.032 0.000 0.966 193 K CB 0.536 33.040 32.500 0.006 0.000 0.955 193 K HN 0.220 nan 8.250 nan 0.000 0.468 194 V N 3.084 122.888 119.914 -0.182 0.000 2.408 194 V HA 0.160 4.280 4.120 -0.000 0.000 0.267 194 V C -1.012 174.758 176.094 -0.541 0.000 1.047 194 V CA -0.300 61.856 62.300 -0.239 0.000 0.937 194 V CB 0.147 31.871 31.823 -0.166 0.000 0.999 194 V HN 0.148 nan 8.190 nan 0.000 0.472 195 Y N 3.114 123.140 120.300 -0.456 0.000 2.328 195 Y HA 0.726 5.276 4.550 -0.000 0.000 0.337 195 Y C 0.328 176.043 175.900 -0.308 0.000 0.966 195 Y CA -0.483 57.357 58.100 -0.434 0.000 1.136 195 Y CB 1.963 39.956 38.460 -0.778 0.000 1.170 195 Y HN 0.711 nan 8.280 nan 0.000 0.470 196 A N 2.172 125.010 122.820 0.030 0.000 2.422 196 A HA 0.653 4.973 4.320 -0.000 0.000 0.302 196 A C -1.400 176.122 177.584 -0.104 0.000 1.041 196 A CA -0.758 51.261 52.037 -0.030 0.000 0.708 196 A CB 0.894 19.846 19.000 -0.079 0.000 1.257 196 A HN 0.874 nan 8.150 nan 0.000 0.414 197 c N 2.238 120.659 118.600 -0.299 0.000 2.319 197 c HA 0.767 5.337 4.570 -0.000 0.000 0.323 197 c C -0.269 173.598 174.090 -0.372 0.000 1.277 197 c CA -0.318 55.628 56.329 -0.638 0.000 1.517 197 c CB 0.046 42.027 42.510 -0.882 0.000 2.206 197 c HN 0.945 nan 8.230 nan 0.000 0.486 198 E N 4.136 124.134 120.200 -0.337 0.000 2.171 198 E HA 0.665 5.015 4.350 -0.000 0.000 0.271 198 E C -1.391 175.080 176.600 -0.215 0.000 0.916 198 E CA -0.463 55.805 56.400 -0.221 0.000 0.774 198 E CB 1.684 31.290 29.700 -0.157 0.000 1.128 198 E HN 0.680 nan 8.360 nan 0.000 0.403 199 V N 3.887 123.691 119.914 -0.182 0.000 2.444 199 V HA 0.360 4.480 4.120 -0.000 0.000 0.294 199 V C -0.466 175.551 176.094 -0.128 0.000 1.022 199 V CA -0.679 61.515 62.300 -0.178 0.000 0.850 199 V CB 1.907 33.604 31.823 -0.210 0.000 0.992 199 V HN 0.741 nan 8.190 nan 0.000 0.426 200 T N 4.137 118.627 114.554 -0.108 0.000 2.792 200 T HA 0.665 5.014 4.350 -0.000 0.000 0.280 200 T C -0.922 173.762 174.700 -0.026 0.000 0.990 200 T CA -0.427 61.633 62.100 -0.067 0.000 0.960 200 T CB 0.949 69.778 68.868 -0.066 0.000 0.939 200 T HN 0.872 nan 8.240 nan 0.000 0.439 201 H N 0.692 119.685 119.070 -0.129 0.000 3.046 201 H HA 0.313 4.869 4.556 -0.000 0.000 0.363 201 H C 0.857 176.147 175.328 -0.064 0.000 1.203 201 H CA -0.596 55.379 56.048 -0.122 0.000 1.169 201 H CB 1.750 31.399 29.762 -0.188 0.000 1.851 201 H HN 0.516 nan 8.280 nan 0.000 0.546 202 Q N 2.358 121.728 119.800 -0.717 0.000 2.112 202 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 202 Q C 1.606 177.473 176.000 -0.220 0.000 0.987 202 Q CA 2.185 57.731 55.803 -0.428 0.000 0.858 202 Q CB -0.423 28.048 28.738 -0.445 0.000 0.905 202 Q HN 0.930 nan 8.270 nan 0.000 0.420 203 G N 0.314 109.028 108.800 -0.144 0.000 2.471 203 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.219 203 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.219 203 G C 0.471 175.419 174.900 0.080 0.000 1.125 203 G CA 0.067 45.228 45.100 0.101 0.000 0.775 203 G HN 0.203 nan 8.290 nan 0.000 0.548 204 L N 0.771 122.033 121.223 0.066 0.000 2.305 204 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 204 L C 1.983 178.847 176.870 -0.010 0.000 1.085 204 L CA -0.073 54.780 54.840 0.022 0.000 0.813 204 L CB 1.524 43.590 42.059 0.011 0.000 1.157 204 L HN 0.200 nan 8.230 nan 0.000 0.436 205 S N 2.196 117.889 115.700 -0.012 0.000 2.383 205 S HA 0.150 4.620 4.470 -0.000 0.000 0.227 205 S C 1.004 175.588 174.600 -0.026 0.000 1.026 205 S CA 1.647 59.836 58.200 -0.018 0.000 0.981 205 S CB -0.121 63.070 63.200 -0.014 0.000 0.818 205 S HN 0.822 nan 8.310 nan 0.000 0.472 206 S N 0.600 116.283 115.700 -0.029 0.000 2.564 206 S HA 0.699 5.169 4.470 -0.000 0.000 0.274 206 S C -3.112 171.462 174.600 -0.044 0.000 1.124 206 S CA -1.649 56.529 58.200 -0.036 0.000 0.869 206 S CB 0.506 63.686 63.200 -0.034 0.000 1.105 206 S HN -0.028 nan 8.310 nan 0.000 0.472 207 P HA 0.169 nan 4.420 nan 0.000 0.259 207 P C -0.821 176.435 177.300 -0.075 0.000 1.163 207 P CA 0.038 63.099 63.100 -0.066 0.000 0.760 207 P CB 0.277 31.937 31.700 -0.067 0.000 0.762 208 V N 4.849 124.709 119.914 -0.091 0.000 2.407 208 V HA 0.224 4.344 4.120 -0.000 0.000 0.278 208 V C 0.528 176.547 176.094 -0.124 0.000 1.037 208 V CA 0.047 62.286 62.300 -0.103 0.000 0.900 208 V CB 1.363 33.116 31.823 -0.115 0.000 0.983 208 V HN 0.493 nan 8.190 nan 0.000 0.459 209 T N 5.829 120.316 114.554 -0.112 0.000 2.794 209 T HA 0.460 4.810 4.350 -0.000 0.000 0.280 209 T C -0.333 174.301 174.700 -0.110 0.000 0.987 209 T CA -0.826 61.202 62.100 -0.120 0.000 0.993 209 T CB 1.046 69.856 68.868 -0.098 0.000 0.939 209 T HN 0.405 nan 8.240 nan 0.000 0.449 210 K N 2.757 123.086 120.400 -0.119 0.000 2.274 210 K HA 0.628 4.948 4.320 -0.000 0.000 0.262 210 K C -0.148 176.438 176.600 -0.023 0.000 0.961 210 K CA -0.585 55.656 56.287 -0.076 0.000 0.833 210 K CB 1.857 34.298 32.500 -0.100 0.000 1.102 210 K HN 0.795 nan 8.250 nan 0.000 0.436 211 S N 1.718 117.433 115.700 0.025 0.000 2.667 211 S HA 0.866 5.335 4.470 -0.000 0.000 0.292 211 S C -0.697 174.010 174.600 0.179 0.000 1.126 211 S CA -0.828 57.398 58.200 0.044 0.000 0.881 211 S CB 1.282 64.466 63.200 -0.027 0.000 1.132 211 S HN 0.467 nan 8.310 nan 0.000 0.492 212 F N -0.987 119.047 119.950 0.139 0.000 2.654 212 F HA 0.759 5.286 4.527 -0.000 0.000 0.308 212 F C -1.576 174.330 175.800 0.177 0.000 1.108 212 F CA -1.113 56.970 58.000 0.138 0.000 0.957 212 F CB 0.741 39.827 39.000 0.144 0.000 1.309 212 F HN 0.473 nan 8.300 nan 0.000 0.446 213 N N 2.491 121.389 118.700 0.329 0.000 2.419 213 N HA 0.362 5.102 4.740 -0.000 0.000 0.277 213 N C -0.371 175.375 175.510 0.394 0.000 1.006 213 N CA -0.758 52.437 53.050 0.242 0.000 0.923 213 N CB 1.536 40.105 38.487 0.137 0.000 1.140 213 N HN 0.756 nan 8.380 nan 0.000 0.488 214 R N 0.000 120.720 120.500 0.367 0.000 2.786 214 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 214 R CA 0.000 56.293 56.100 0.321 0.000 0.921 214 R CB 0.000 30.351 30.300 0.084 0.000 0.687 214 R HN 0.000 nan 8.270 nan 0.000 0.535