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 3kdm_1_L DATA FIRST_RESID 3 DATA SEQUENCE ALTQPASVSG SPGQSITISc TGTSSDVGGY NYVSWYQQHP GKAPKLMIYG DATA SEQUENCE VTNRPSGVSN RFSGSKSGNT ASLTISGLQA GDEADYYcSS YTSTRTPYVF DATA SEQUENCE GTGTKVEIKR TVAAPSVFIF PPSDEQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNRGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.597 177.584 0.022 0.000 1.274 3 A CA 0.000 52.057 52.037 0.033 0.000 0.836 3 A CB 0.000 19.044 19.000 0.073 0.000 0.831 4 L N 1.445 122.677 121.223 0.015 0.000 2.453 4 L HA 0.284 4.622 4.340 -0.003 0.000 0.272 4 L C 0.423 177.314 176.870 0.035 0.000 1.182 4 L CA 0.061 54.906 54.840 0.008 0.000 0.858 4 L CB 0.564 42.605 42.059 -0.029 0.000 1.120 4 L HN 0.699 nan 8.230 nan 0.000 0.474 5 T N 3.923 118.499 114.554 0.038 0.000 2.779 5 T HA 0.219 4.567 4.350 -0.003 0.000 0.296 5 T C -0.044 174.699 174.700 0.072 0.000 0.938 5 T CA -0.242 61.888 62.100 0.051 0.000 1.119 5 T CB 0.345 69.240 68.868 0.045 0.000 0.891 5 T HN 0.496 nan 8.240 nan 0.000 0.526 6 Q N 3.062 122.910 119.800 0.080 0.000 2.387 6 Q HA 0.420 4.758 4.340 -0.003 0.000 0.273 6 Q C -2.485 173.564 176.000 0.081 0.000 1.089 6 Q CA -2.438 53.429 55.803 0.106 0.000 0.824 6 Q CB 1.694 30.505 28.738 0.122 0.000 1.367 6 Q HN 0.367 nan 8.270 nan 0.000 0.443 7 P HA 0.002 nan 4.420 nan 0.000 0.269 7 P C -0.247 177.086 177.300 0.055 0.000 1.209 7 P CA 0.192 63.328 63.100 0.060 0.000 0.776 7 P CB 0.670 32.403 31.700 0.056 0.000 0.876 8 A N 2.639 125.486 122.820 0.045 0.000 1.908 8 A HA -0.033 4.285 4.320 -0.003 0.000 0.218 8 A C 0.849 178.460 177.584 0.046 0.000 1.181 8 A CA 1.769 53.830 52.037 0.041 0.000 0.627 8 A CB -0.791 18.231 19.000 0.038 0.000 0.818 8 A HN 0.693 nan 8.150 nan 0.000 0.445 9 S N -2.540 113.190 115.700 0.050 0.000 2.541 9 S HA 0.646 5.114 4.470 -0.003 0.000 0.271 9 S C -1.112 173.520 174.600 0.053 0.000 1.133 9 S CA -0.688 57.547 58.200 0.060 0.000 0.876 9 S CB 1.941 65.179 63.200 0.063 0.000 1.105 9 S HN 0.431 nan 8.310 nan 0.000 0.470 10 V N 2.152 122.099 119.914 0.055 0.000 2.638 10 V HA 0.837 4.955 4.120 -0.003 0.000 0.306 10 V C -0.264 175.856 176.094 0.044 0.000 1.052 10 V CA -0.426 61.894 62.300 0.033 0.000 0.885 10 V CB 1.768 33.590 31.823 -0.002 0.000 0.999 10 V HN 1.193 nan 8.190 nan 0.000 0.424 11 S N 2.940 118.666 115.700 0.044 0.000 2.568 11 S HA 1.018 5.486 4.470 -0.003 0.000 0.293 11 S C -0.308 174.310 174.600 0.030 0.000 1.089 11 S CA -0.097 58.138 58.200 0.058 0.000 0.945 11 S CB 2.392 65.650 63.200 0.096 0.000 1.077 11 S HN 1.467 nan 8.310 nan 0.000 0.485 12 G N 0.435 109.250 108.800 0.024 0.000 2.608 12 G HA2 0.582 4.540 3.960 -0.003 0.000 0.291 12 G HA3 0.582 4.540 3.960 -0.003 0.000 0.291 12 G C -1.315 173.583 174.900 -0.004 0.000 1.425 12 G CA -0.751 44.350 45.100 0.002 0.000 0.787 12 G HN 0.826 nan 8.290 nan 0.000 0.484 13 S N 0.736 116.426 115.700 -0.016 0.000 2.654 13 S HA 0.668 5.136 4.470 -0.003 0.000 0.283 13 S C -2.536 172.039 174.600 -0.042 0.000 1.180 13 S CA -0.902 57.280 58.200 -0.030 0.000 1.021 13 S CB 1.733 64.919 63.200 -0.024 0.000 1.018 13 S HN 0.408 nan 8.310 nan 0.000 0.532 14 P HA 0.227 nan 4.420 nan 0.000 0.265 14 P C 0.904 178.175 177.300 -0.048 0.000 1.193 14 P CA 0.902 63.972 63.100 -0.049 0.000 0.765 14 P CB 0.238 31.909 31.700 -0.049 0.000 0.823 15 G N 1.307 110.073 108.800 -0.056 0.000 2.258 15 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.233 15 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.233 15 G C 0.384 175.248 174.900 -0.060 0.000 1.006 15 G CA -0.351 44.716 45.100 -0.054 0.000 0.620 15 G HN 0.567 nan 8.290 nan 0.000 0.511 16 Q N 0.520 120.284 119.800 -0.060 0.000 2.584 16 Q HA 0.489 4.827 4.340 -0.003 0.000 0.235 16 Q C -0.137 175.808 176.000 -0.090 0.000 1.079 16 Q CA 0.662 56.427 55.803 -0.064 0.000 0.977 16 Q CB 0.509 29.213 28.738 -0.056 0.000 1.293 16 Q HN 0.280 nan 8.270 nan 0.000 0.553 17 S N 1.005 116.649 115.700 -0.092 0.000 2.454 17 S HA 0.549 5.017 4.470 -0.003 0.000 0.306 17 S C -0.493 174.038 174.600 -0.116 0.000 1.100 17 S CA -0.681 57.446 58.200 -0.121 0.000 1.087 17 S CB 0.427 63.561 63.200 -0.109 0.000 1.019 17 S HN 0.456 nan 8.310 nan 0.000 0.480 18 I N 0.445 120.925 120.570 -0.149 0.000 2.846 18 I HA 0.797 4.965 4.170 -0.003 0.000 0.307 18 I C -0.668 175.346 176.117 -0.172 0.000 1.053 18 I CA -0.623 60.596 61.300 -0.135 0.000 1.050 18 I CB 2.492 40.419 38.000 -0.122 0.000 1.239 18 I HN 0.320 nan 8.210 nan 0.000 0.439 19 T N 4.902 119.371 114.554 -0.142 0.000 2.886 19 T HA 0.615 4.963 4.350 -0.003 0.000 0.292 19 T C -0.444 174.175 174.700 -0.135 0.000 1.012 19 T CA -0.334 61.670 62.100 -0.161 0.000 0.982 19 T CB 1.694 70.493 68.868 -0.115 0.000 1.018 19 T HN 0.423 nan 8.240 nan 0.000 0.451 20 I N 3.046 123.501 120.570 -0.190 0.000 2.389 20 I HA 0.397 4.565 4.170 -0.003 0.000 0.288 20 I C 0.660 176.791 176.117 0.024 0.000 0.999 20 I CA -0.688 60.554 61.300 -0.097 0.000 1.129 20 I CB 1.764 39.665 38.000 -0.164 0.000 1.288 20 I HN 0.698 nan 8.210 nan 0.000 0.444 21 S N 4.738 120.517 115.700 0.132 0.000 2.713 21 S HA 0.606 5.075 4.470 -0.003 0.000 0.283 21 S C -0.515 174.279 174.600 0.323 0.000 1.161 21 S CA -0.659 57.668 58.200 0.212 0.000 0.999 21 S CB 2.043 65.316 63.200 0.121 0.000 1.039 21 S HN 0.772 nan 8.310 nan 0.000 0.548 22 c N 2.339 121.108 118.600 0.282 0.000 2.892 22 c HA 0.618 5.187 4.570 -0.003 0.000 0.360 22 c C -0.661 173.492 174.090 0.104 0.000 1.054 22 c CA -0.192 56.244 56.329 0.178 0.000 1.326 22 c CB -0.239 42.320 42.510 0.081 0.000 1.806 22 c HN 0.947 nan 8.230 nan 0.000 0.490 23 T N 4.994 119.592 114.554 0.074 0.000 2.756 23 T HA 0.689 5.037 4.350 -0.003 0.000 0.290 23 T C 0.655 175.375 174.700 0.034 0.000 0.985 23 T CA 0.181 62.314 62.100 0.055 0.000 0.955 23 T CB 1.529 70.428 68.868 0.053 0.000 0.930 23 T HN 1.005 nan 8.240 nan 0.000 0.451 24 G N 1.928 110.746 108.800 0.030 0.000 3.234 24 G HA2 0.799 4.758 3.960 -0.003 0.000 0.159 24 G HA3 0.799 4.758 3.960 -0.003 0.000 0.159 24 G C -0.218 174.698 174.900 0.026 0.000 1.175 24 G CA -0.427 44.685 45.100 0.020 0.000 0.900 24 G HN 0.816 nan 8.290 nan 0.000 0.621 25 T N -3.335 111.237 114.554 0.030 0.000 2.864 25 T HA 0.472 4.820 4.350 -0.003 0.000 0.289 25 T C 1.522 176.252 174.700 0.051 0.000 1.082 25 T CA 0.740 62.860 62.100 0.034 0.000 1.009 25 T CB 1.324 70.208 68.868 0.026 0.000 1.234 25 T HN 1.000 nan 8.240 nan 0.000 0.526 26 S N 0.511 116.238 115.700 0.044 0.000 2.440 26 S HA -0.135 4.333 4.470 -0.003 0.000 0.238 26 S C 1.886 176.550 174.600 0.107 0.000 1.010 26 S CA 1.290 59.518 58.200 0.045 0.000 0.972 26 S CB -1.130 62.085 63.200 0.026 0.000 0.774 26 S HN 1.043 nan 8.310 nan 0.000 0.501 27 S N 1.188 116.965 115.700 0.127 0.000 2.593 27 S HA 0.138 4.606 4.470 -0.003 0.000 0.217 27 S C 0.579 175.326 174.600 0.245 0.000 0.966 27 S CA 0.328 58.651 58.200 0.205 0.000 0.914 27 S CB -0.336 62.913 63.200 0.082 0.000 0.776 27 S HN 0.871 nan 8.310 nan 0.000 0.523 28 D N 0.434 120.963 120.400 0.215 0.000 2.988 28 D HA 0.185 4.823 4.640 -0.003 0.000 0.159 28 D C 1.395 177.846 176.300 0.253 0.000 1.304 28 D CA -0.279 53.844 54.000 0.205 0.000 1.564 28 D CB -0.376 40.440 40.800 0.028 0.000 1.421 28 D HN -0.059 nan 8.370 nan 0.000 0.178 29 V N 0.933 120.923 119.914 0.126 0.000 2.392 29 V HA -0.066 4.052 4.120 -0.003 0.000 0.249 29 V C 2.441 178.590 176.094 0.092 0.000 1.059 29 V CA 2.392 64.753 62.300 0.102 0.000 1.051 29 V CB -1.131 30.724 31.823 0.052 0.000 0.658 29 V HN 0.598 nan 8.190 nan 0.000 0.455 30 G N -0.515 108.330 108.800 0.074 0.000 2.421 30 G HA2 -0.026 3.933 3.960 -0.003 0.000 0.217 30 G HA3 -0.026 3.933 3.960 -0.003 0.000 0.217 30 G C 1.402 176.289 174.900 -0.022 0.000 1.143 30 G CA 0.852 45.970 45.100 0.030 0.000 0.784 30 G HN 0.619 nan 8.290 nan 0.000 0.541 31 G N -1.662 107.113 108.800 -0.041 0.000 3.044 31 G HA2 0.438 4.397 3.960 -0.003 0.000 0.223 31 G HA3 0.438 4.397 3.960 -0.003 0.000 0.223 31 G C -0.210 174.261 174.900 -0.714 0.000 1.123 31 G CA -0.266 44.628 45.100 -0.344 0.000 0.765 31 G HN 0.306 nan 8.290 nan 0.000 0.546 32 Y N -0.888 119.474 120.300 0.104 0.000 2.553 32 Y HA 0.456 5.005 4.550 -0.001 0.000 0.347 32 Y C -0.313 175.599 175.900 0.020 0.000 1.019 32 Y CA -1.372 56.789 58.100 0.102 0.000 1.032 32 Y CB 1.632 40.271 38.460 0.300 0.000 1.284 32 Y HN -0.183 nan 8.280 nan 0.000 0.466 33 N N 1.348 120.046 118.700 -0.004 0.000 2.671 33 N HA 0.154 4.893 4.740 -0.003 0.000 0.303 33 N C -1.374 173.940 175.510 -0.326 0.000 1.351 33 N CA -0.023 52.934 53.050 -0.154 0.000 0.991 33 N CB -0.306 38.056 38.487 -0.208 0.000 1.307 33 N HN 0.585 nan 8.380 nan 0.000 0.512 34 Y N -0.476 119.910 120.300 0.144 0.000 2.631 34 Y HA 0.312 4.861 4.550 -0.001 0.000 0.361 34 Y C 0.064 176.034 175.900 0.117 0.000 0.941 34 Y CA -0.629 57.551 58.100 0.133 0.000 1.327 34 Y CB 0.716 39.258 38.460 0.137 0.000 1.299 34 Y HN -0.189 nan 8.280 nan 0.000 0.578 35 V N 0.858 120.867 119.914 0.159 0.000 2.407 35 V HA 0.363 4.481 4.120 -0.003 0.000 0.278 35 V C 0.191 176.305 176.094 0.033 0.000 1.037 35 V CA -0.284 62.045 62.300 0.047 0.000 0.900 35 V CB 1.460 33.287 31.823 0.007 0.000 0.983 35 V HN 0.349 nan 8.190 nan 0.000 0.459 36 S N 3.111 118.781 115.700 -0.049 0.000 2.607 36 S HA 0.708 5.176 4.470 -0.003 0.000 0.303 36 S C -1.336 173.109 174.600 -0.258 0.000 1.086 36 S CA -0.543 57.628 58.200 -0.048 0.000 0.995 36 S CB 1.463 64.671 63.200 0.014 0.000 1.084 36 S HN 0.651 nan 8.310 nan 0.000 0.507 37 W N 1.162 122.402 121.300 -0.101 0.000 2.785 37 W HA 0.600 5.260 4.660 0.000 0.000 0.333 37 W C -1.408 175.008 176.519 -0.171 0.000 1.062 37 W CA -0.529 56.825 57.345 0.013 0.000 1.233 37 W CB 0.975 30.490 29.460 0.093 0.000 1.413 37 W HN 0.550 nan 8.180 nan 0.000 0.489 38 Y N 1.212 121.813 120.300 0.501 0.000 2.485 38 Y HA 0.406 4.955 4.550 -0.001 0.000 0.345 38 Y C -0.010 176.026 175.900 0.227 0.000 0.998 38 Y CA -1.360 56.932 58.100 0.321 0.000 1.059 38 Y CB 2.034 40.669 38.460 0.290 0.000 1.234 38 Y HN 0.297 nan 8.280 nan 0.000 0.461 39 Q N 2.798 122.674 119.800 0.126 0.000 2.316 39 Q HA 0.373 4.712 4.340 -0.003 0.000 0.264 39 Q C -1.493 174.346 176.000 -0.268 0.000 0.987 39 Q CA -0.810 54.790 55.803 -0.338 0.000 0.852 39 Q CB 1.668 30.164 28.738 -0.403 0.000 1.287 39 Q HN 0.809 nan 8.270 nan 0.000 0.448 40 Q N 3.536 123.125 119.800 -0.353 0.000 2.309 40 Q HA 0.263 4.601 4.340 -0.003 0.000 0.270 40 Q C -1.298 174.548 176.000 -0.257 0.000 1.023 40 Q CA -0.697 54.991 55.803 -0.192 0.000 0.758 40 Q CB 1.066 29.807 28.738 0.006 0.000 1.247 40 Q HN 0.699 nan 8.270 nan 0.000 0.455 41 H N 3.045 122.085 119.070 -0.050 0.000 2.551 41 H HA 0.240 4.794 4.556 -0.003 0.000 0.358 41 H C -2.151 173.174 175.328 -0.005 0.000 1.151 41 H CA -1.812 54.220 56.048 -0.026 0.000 1.374 41 H CB 0.598 30.353 29.762 -0.013 0.000 1.473 41 H HN 0.471 nan 8.280 nan 0.000 0.574 42 P HA -0.072 nan 4.420 nan 0.000 0.259 42 P C 0.885 178.225 177.300 0.068 0.000 1.163 42 P CA 1.479 64.631 63.100 0.087 0.000 0.760 42 P CB 0.100 31.847 31.700 0.078 0.000 0.762 43 G N 1.994 110.820 108.800 0.045 0.000 2.168 43 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.263 43 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.263 43 G C 0.102 175.017 174.900 0.025 0.000 0.977 43 G CA 0.177 45.294 45.100 0.028 0.000 0.659 43 G HN 0.550 nan 8.290 nan 0.000 0.533 44 K N -0.172 120.251 120.400 0.038 0.000 2.313 44 K HA 0.801 5.120 4.320 -0.003 0.000 0.235 44 K C 0.476 177.081 176.600 0.009 0.000 1.035 44 K CA -0.409 55.898 56.287 0.034 0.000 0.868 44 K CB 1.625 34.167 32.500 0.070 0.000 1.232 44 K HN 0.484 nan 8.250 nan 0.000 0.459 45 A N 1.824 124.647 122.820 0.005 0.000 2.407 45 A HA 0.333 4.651 4.320 -0.003 0.000 0.248 45 A C -2.211 175.371 177.584 -0.004 0.000 1.082 45 A CA -0.971 51.058 52.037 -0.013 0.000 0.785 45 A CB -0.585 18.413 19.000 -0.004 0.000 1.020 45 A HN 0.363 nan 8.150 nan 0.000 0.489 46 P HA 0.257 nan 4.420 nan 0.000 0.271 46 P C -0.602 176.762 177.300 0.107 0.000 1.233 46 P CA -0.118 62.995 63.100 0.021 0.000 0.789 46 P CB 0.433 32.100 31.700 -0.055 0.000 0.951 47 K N 1.517 122.013 120.400 0.160 0.000 2.378 47 K HA 0.441 4.759 4.320 -0.003 0.000 0.252 47 K C -1.230 175.501 176.600 0.218 0.000 0.931 47 K CA -0.962 55.415 56.287 0.150 0.000 0.794 47 K CB 0.962 33.489 32.500 0.046 0.000 1.181 47 K HN 0.222 nan 8.250 nan 0.000 0.425 48 L N 5.727 127.055 121.223 0.174 0.000 2.385 48 L HA 0.147 4.485 4.340 -0.003 0.000 0.281 48 L C 0.455 177.316 176.870 -0.016 0.000 1.106 48 L CA 0.261 55.100 54.840 -0.000 0.000 0.856 48 L CB 0.643 42.714 42.059 0.020 0.000 1.186 48 L HN 0.880 nan 8.230 nan 0.000 0.453 49 M N 5.268 124.844 119.600 -0.040 0.000 2.545 49 M HA 0.297 4.775 4.480 -0.003 0.000 0.264 49 M C -0.041 176.303 176.300 0.072 0.000 1.155 49 M CA 0.696 55.980 55.300 -0.027 0.000 1.162 49 M CB 0.038 32.577 32.600 -0.101 0.000 1.330 49 M HN 0.365 nan 8.290 nan 0.000 0.479 50 I N 0.380 121.029 120.570 0.132 0.000 2.692 50 I HA 0.281 4.449 4.170 -0.003 0.000 0.293 50 I C -1.400 174.840 176.117 0.205 0.000 1.200 50 I CA -0.866 60.541 61.300 0.178 0.000 1.036 50 I CB 2.215 40.373 38.000 0.263 0.000 1.258 50 I HN 0.189 nan 8.210 nan 0.000 0.421 51 Y N 1.260 121.601 120.300 0.069 0.000 2.605 51 Y HA 0.767 5.315 4.550 -0.004 0.000 0.343 51 Y C 0.766 176.719 175.900 0.089 0.000 1.036 51 Y CA -1.329 56.815 58.100 0.072 0.000 1.065 51 Y CB 1.227 39.724 38.460 0.063 0.000 1.288 51 Y HN 0.792 nan 8.280 nan 0.000 0.481 52 G N 0.762 109.622 108.800 0.101 0.000 2.305 52 G HA2 -0.153 3.806 3.960 -0.003 0.000 0.287 52 G HA3 -0.153 3.806 3.960 -0.003 0.000 0.287 52 G C 0.438 175.267 174.900 -0.119 0.000 1.036 52 G CA 0.882 45.947 45.100 -0.058 0.000 0.887 52 G HN 1.771 nan 8.290 nan 0.000 0.505 53 V N -2.369 117.538 119.914 -0.011 0.000 0.481 53 V HA -0.429 3.689 4.120 -0.003 0.000 0.092 53 V C 2.431 178.550 176.094 0.041 0.000 2.400 53 V CA 3.702 66.030 62.300 0.046 0.000 3.646 53 V CB -1.891 29.942 31.823 0.016 0.000 0.927 53 V HN 1.963 nan 8.190 nan 0.000 0.973 54 T N -3.609 110.901 114.554 -0.073 0.000 3.043 54 T HA 0.304 4.652 4.350 -0.003 0.000 0.272 54 T C 0.128 174.742 174.700 -0.144 0.000 0.990 54 T CA 0.593 62.650 62.100 -0.073 0.000 0.897 54 T CB -0.222 68.606 68.868 -0.066 0.000 1.111 54 T HN 0.653 nan 8.240 nan 0.000 0.529 55 N N 1.565 120.065 118.700 -0.335 0.000 2.472 55 N HA 0.425 5.163 4.740 -0.003 0.000 0.277 55 N C -0.631 174.734 175.510 -0.241 0.000 1.081 55 N CA -0.629 52.138 53.050 -0.472 0.000 0.973 55 N CB 0.981 38.692 38.487 -1.293 0.000 1.105 55 N HN 0.119 nan 8.380 nan 0.000 0.470 56 R N 2.654 123.144 120.500 -0.016 0.000 2.229 56 R HA 0.304 4.643 4.340 -0.003 0.000 0.332 56 R C -2.327 174.105 176.300 0.220 0.000 0.989 56 R CA -1.757 54.410 56.100 0.113 0.000 0.842 56 R CB 0.846 31.199 30.300 0.089 0.000 1.119 56 R HN 0.391 nan 8.270 nan 0.000 0.456 57 P HA -0.124 nan 4.420 nan 0.000 0.264 57 P C -0.332 177.039 177.300 0.119 0.000 1.179 57 P CA 0.296 63.513 63.100 0.196 0.000 0.763 57 P CB 0.561 32.329 31.700 0.113 0.000 0.806 58 S N 2.121 117.877 115.700 0.094 0.000 2.626 58 S HA 0.221 4.689 4.470 -0.003 0.000 0.303 58 S C 1.560 176.195 174.600 0.058 0.000 1.256 58 S CA 1.370 59.611 58.200 0.068 0.000 1.069 58 S CB -1.152 62.079 63.200 0.051 0.000 0.807 58 S HN 0.872 nan 8.310 nan 0.000 0.500 59 G N 3.141 111.976 108.800 0.058 0.000 2.259 59 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.217 59 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.217 59 G C 0.109 175.047 174.900 0.063 0.000 1.001 59 G CA -0.125 45.008 45.100 0.054 0.000 0.627 59 G HN 0.935 nan 8.290 nan 0.000 0.501 60 V N 2.459 122.413 119.914 0.067 0.000 2.572 60 V HA 0.488 4.606 4.120 -0.003 0.000 0.291 60 V C 1.421 177.587 176.094 0.119 0.000 1.039 60 V CA 0.594 62.935 62.300 0.068 0.000 1.055 60 V CB 1.441 33.291 31.823 0.043 0.000 0.969 60 V HN 0.890 nan 8.190 nan 0.000 0.482 61 S N 4.230 120.038 115.700 0.181 0.000 2.546 61 S HA -0.026 4.442 4.470 -0.003 0.000 0.290 61 S C 1.385 176.121 174.600 0.226 0.000 1.290 61 S CA -0.083 58.248 58.200 0.218 0.000 1.069 61 S CB 0.087 63.463 63.200 0.293 0.000 0.846 61 S HN 0.963 nan 8.310 nan 0.000 0.495 62 N N 5.102 123.876 118.700 0.123 0.000 2.635 62 N HA -0.102 4.637 4.740 -0.003 0.000 0.191 62 N C 1.189 176.723 175.510 0.040 0.000 1.155 62 N CA 0.744 53.843 53.050 0.082 0.000 0.927 62 N CB -0.359 38.153 38.487 0.042 0.000 0.976 62 N HN 0.690 nan 8.380 nan 0.000 0.448 63 R N -0.971 119.545 120.500 0.025 0.000 2.189 63 R HA 0.066 4.404 4.340 -0.003 0.000 0.218 63 R C -0.222 175.887 176.300 -0.317 0.000 1.074 63 R CA 0.502 56.504 56.100 -0.164 0.000 0.991 63 R CB -0.162 29.987 30.300 -0.251 0.000 0.883 63 R HN 0.212 nan 8.270 nan 0.000 0.457 64 F N 0.898 120.820 119.950 -0.047 0.000 2.411 64 F HA 0.166 4.691 4.527 -0.003 0.000 0.355 64 F C 0.447 176.194 175.800 -0.088 0.000 1.117 64 F CA -0.534 57.416 58.000 -0.084 0.000 1.139 64 F CB 1.415 40.387 39.000 -0.046 0.000 1.120 64 F HN -0.151 nan 8.300 nan 0.000 0.493 65 S N 1.361 117.062 115.700 0.001 0.000 2.536 65 S HA 0.893 5.361 4.470 -0.003 0.000 0.287 65 S C -0.429 174.121 174.600 -0.083 0.000 1.101 65 S CA -0.946 57.238 58.200 -0.027 0.000 0.950 65 S CB 1.724 64.895 63.200 -0.048 0.000 1.056 65 S HN 0.845 nan 8.310 nan 0.000 0.481 66 G N 0.536 109.313 108.800 -0.039 0.000 2.417 66 G HA2 0.739 4.697 3.960 -0.003 0.000 0.334 66 G HA3 0.739 4.697 3.960 -0.003 0.000 0.334 66 G C -0.514 174.403 174.900 0.029 0.000 1.150 66 G CA -0.464 44.632 45.100 -0.007 0.000 0.923 66 G HN 1.546 nan 8.290 nan 0.000 0.485 67 S N -0.220 115.524 115.700 0.074 0.000 2.636 67 S HA 0.838 5.306 4.470 -0.003 0.000 0.268 67 S C -1.033 173.629 174.600 0.103 0.000 1.159 67 S CA -0.827 57.408 58.200 0.059 0.000 0.815 67 S CB 2.110 65.319 63.200 0.015 0.000 1.130 67 S HN 1.227 nan 8.310 nan 0.000 0.471 68 K N -0.631 119.810 120.400 0.067 0.000 2.555 68 K HA 0.801 5.119 4.320 -0.003 0.000 0.279 68 K C -1.525 175.099 176.600 0.040 0.000 0.986 68 K CA -0.714 55.616 56.287 0.073 0.000 0.880 68 K CB 1.667 34.214 32.500 0.078 0.000 1.474 68 K HN 0.745 nan 8.250 nan 0.000 0.433 69 S N 0.258 115.982 115.700 0.040 0.000 2.614 69 S HA 0.607 5.076 4.470 -0.003 0.000 0.275 69 S C 0.336 174.950 174.600 0.024 0.000 1.161 69 S CA 0.489 58.703 58.200 0.023 0.000 0.969 69 S CB 0.787 63.999 63.200 0.020 0.000 1.059 69 S HN 1.408 nan 8.310 nan 0.000 0.482 70 G N 4.979 113.787 108.800 0.013 0.000 2.634 70 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.309 70 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.309 70 G C 0.363 175.276 174.900 0.021 0.000 1.265 70 G CA 0.665 45.773 45.100 0.012 0.000 0.998 70 G HN 1.426 nan 8.290 nan 0.000 0.551 71 N N 0.870 119.585 118.700 0.026 0.000 2.322 71 N HA 0.243 4.981 4.740 -0.003 0.000 0.216 71 N C 0.110 175.648 175.510 0.047 0.000 1.144 71 N CA 1.053 54.123 53.050 0.034 0.000 0.830 71 N CB 0.223 38.728 38.487 0.030 0.000 1.034 71 N HN 0.570 nan 8.380 nan 0.000 0.484 72 T N 0.207 114.795 114.554 0.056 0.000 2.840 72 T HA 0.668 5.016 4.350 -0.003 0.000 0.287 72 T C -0.483 174.283 174.700 0.109 0.000 0.991 72 T CA -0.669 61.479 62.100 0.080 0.000 0.964 72 T CB 1.620 70.531 68.868 0.072 0.000 0.954 72 T HN 0.349 nan 8.240 nan 0.000 0.438 73 A N 2.751 125.667 122.820 0.161 0.000 2.304 73 A HA 0.831 5.150 4.320 -0.003 0.000 0.301 73 A C 0.041 177.854 177.584 0.382 0.000 1.132 73 A CA -0.591 51.600 52.037 0.257 0.000 0.819 73 A CB 0.681 19.855 19.000 0.289 0.000 1.094 73 A HN 0.696 nan 8.150 nan 0.000 0.492 74 S N 0.291 116.175 115.700 0.307 0.000 2.538 74 S HA 0.532 5.000 4.470 -0.003 0.000 0.288 74 S C -1.066 173.429 174.600 -0.175 0.000 1.108 74 S CA -0.443 57.830 58.200 0.122 0.000 0.971 74 S CB 1.389 64.600 63.200 0.019 0.000 1.041 74 S HN 0.735 nan 8.310 nan 0.000 0.483 75 L N 3.057 123.842 121.223 -0.731 0.000 2.275 75 L HA 0.631 4.969 4.340 -0.003 0.000 0.288 75 L C -0.426 176.143 176.870 -0.502 0.000 1.046 75 L CA 0.477 54.743 54.840 -0.956 0.000 0.805 75 L CB 1.161 42.215 42.059 -1.675 0.000 1.193 75 L HN 0.624 nan 8.230 nan 0.000 0.426 76 T N 6.608 120.956 114.554 -0.345 0.000 2.786 76 T HA 0.567 4.915 4.350 -0.003 0.000 0.283 76 T C -0.199 174.317 174.700 -0.307 0.000 0.992 76 T CA -0.140 61.798 62.100 -0.271 0.000 0.954 76 T CB 0.604 69.361 68.868 -0.185 0.000 0.934 76 T HN 0.401 nan 8.240 nan 0.000 0.440 77 I N 3.607 123.951 120.570 -0.376 0.000 2.330 77 I HA 0.336 4.504 4.170 -0.003 0.000 0.289 77 I C 0.806 176.689 176.117 -0.390 0.000 1.001 77 I CA -0.647 60.318 61.300 -0.559 0.000 1.193 77 I CB 1.339 38.948 38.000 -0.651 0.000 1.345 77 I HN 0.605 nan 8.210 nan 0.000 0.461 78 S N 3.926 119.408 115.700 -0.364 0.000 2.646 78 S HA 0.607 5.075 4.470 -0.003 0.000 0.276 78 S C 0.819 175.290 174.600 -0.215 0.000 1.222 78 S CA -0.052 58.009 58.200 -0.231 0.000 1.014 78 S CB 1.608 64.706 63.200 -0.170 0.000 0.991 78 S HN 1.130 nan 8.310 nan 0.000 0.533 79 G N 0.917 109.629 108.800 -0.146 0.000 2.386 79 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.295 79 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.295 79 G C -0.167 174.660 174.900 -0.122 0.000 0.979 79 G CA 0.088 45.120 45.100 -0.114 0.000 1.193 79 G HN 1.145 nan 8.290 nan 0.000 0.508 80 L N -0.141 121.006 121.223 -0.126 0.000 2.678 80 L HA 0.133 4.471 4.340 -0.003 0.000 0.285 80 L C 0.877 177.708 176.870 -0.066 0.000 1.233 80 L CA 1.108 55.881 54.840 -0.111 0.000 0.920 80 L CB 0.336 42.342 42.059 -0.089 0.000 1.176 80 L HN 0.605 nan 8.230 nan 0.000 0.495 81 Q N 3.244 123.021 119.800 -0.038 0.000 2.215 81 Q HA 0.494 4.832 4.340 -0.003 0.000 0.256 81 Q C 1.021 177.029 176.000 0.012 0.000 0.972 81 Q CA -0.174 55.625 55.803 -0.006 0.000 0.889 81 Q CB 1.492 30.243 28.738 0.022 0.000 1.281 81 Q HN 0.829 nan 8.270 nan 0.000 0.456 82 A N 1.315 124.132 122.820 -0.004 0.000 1.940 82 A HA -0.143 4.175 4.320 -0.003 0.000 0.219 82 A C 1.734 179.334 177.584 0.026 0.000 1.176 82 A CA 1.996 54.026 52.037 -0.012 0.000 0.631 82 A CB -1.004 17.970 19.000 -0.042 0.000 0.814 82 A HN 0.912 nan 8.150 nan 0.000 0.446 83 G N -1.067 107.760 108.800 0.045 0.000 2.776 83 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.209 83 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.209 83 G C 0.654 175.687 174.900 0.221 0.000 1.145 83 G CA 0.781 45.923 45.100 0.070 0.000 0.791 83 G HN 0.448 nan 8.290 nan 0.000 0.530 84 D N 0.541 121.077 120.400 0.227 0.000 2.349 84 D HA -0.016 4.622 4.640 -0.003 0.000 0.224 84 D C 1.284 177.819 176.300 0.390 0.000 1.029 84 D CA 0.104 54.318 54.000 0.356 0.000 0.879 84 D CB 0.143 41.085 40.800 0.236 0.000 0.906 84 D HN 0.546 nan 8.370 nan 0.000 0.528 85 E N 1.300 121.669 120.200 0.281 0.000 2.417 85 E HA 0.269 4.617 4.350 -0.003 0.000 0.261 85 E C -0.558 176.218 176.600 0.294 0.000 1.000 85 E CA 0.043 56.594 56.400 0.252 0.000 0.919 85 E CB 0.885 30.672 29.700 0.144 0.000 0.955 85 E HN 0.006 nan 8.360 nan 0.000 0.455 86 A N 4.148 127.097 122.820 0.214 0.000 2.452 86 A HA 0.283 4.601 4.320 -0.003 0.000 0.294 86 A C -1.592 175.946 177.584 -0.077 0.000 1.010 86 A CA -0.838 51.174 52.037 -0.042 0.000 0.613 86 A CB 0.822 19.506 19.000 -0.527 0.000 1.363 86 A HN 0.643 nan 8.150 nan 0.000 0.463 87 D N 0.109 120.386 120.400 -0.204 0.000 2.210 87 D HA 0.595 5.233 4.640 -0.003 0.000 0.249 87 D C -1.390 174.672 176.300 -0.398 0.000 1.062 87 D CA 0.932 54.826 54.000 -0.176 0.000 0.891 87 D CB 0.841 41.583 40.800 -0.096 0.000 1.186 87 D HN 0.347 nan 8.370 nan 0.000 0.432 88 Y N 1.038 121.264 120.300 -0.124 0.000 2.391 88 Y HA 0.337 4.885 4.550 -0.003 0.000 0.341 88 Y C -0.620 175.258 175.900 -0.037 0.000 0.965 88 Y CA -0.858 57.282 58.100 0.067 0.000 1.067 88 Y CB 1.310 39.874 38.460 0.174 0.000 1.199 88 Y HN 0.229 nan 8.280 nan 0.000 0.450 89 Y N 2.087 122.666 120.300 0.465 0.000 2.364 89 Y HA 0.514 5.063 4.550 -0.002 0.000 0.340 89 Y C 0.331 176.422 175.900 0.318 0.000 0.975 89 Y CA -1.307 57.003 58.100 0.350 0.000 1.089 89 Y CB 1.199 39.789 38.460 0.217 0.000 1.192 89 Y HN 0.766 nan 8.280 nan 0.000 0.454 90 c N 0.601 119.186 118.600 -0.026 0.000 2.347 90 c HA 0.946 5.514 4.570 -0.003 0.000 0.366 90 c C 0.283 174.320 174.090 -0.088 0.000 1.241 90 c CA -0.571 55.389 56.329 -0.615 0.000 2.360 90 c CB 0.658 42.344 42.510 -1.373 0.000 2.290 90 c HN 0.930 nan 8.230 nan 0.000 0.587 91 S N 0.032 115.604 115.700 -0.213 0.000 2.607 91 S HA 0.797 5.265 4.470 -0.003 0.000 0.273 91 S C -0.975 173.447 174.600 -0.297 0.000 1.148 91 S CA -0.293 57.721 58.200 -0.310 0.000 0.833 91 S CB 1.483 64.406 63.200 -0.461 0.000 1.130 91 S HN 1.566 nan 8.310 nan 0.000 0.470 92 S N 0.030 115.490 115.700 -0.399 0.000 2.541 92 S HA 0.556 5.024 4.470 -0.003 0.000 0.271 92 S C -1.420 173.102 174.600 -0.130 0.000 1.133 92 S CA -0.730 57.383 58.200 -0.146 0.000 0.876 92 S CB 0.968 64.134 63.200 -0.057 0.000 1.105 92 S HN 0.956 nan 8.310 nan 0.000 0.470 93 Y N 3.240 123.540 120.300 -0.001 0.000 2.480 93 Y HA 0.470 5.020 4.550 -0.001 0.000 0.338 93 Y C 0.373 176.226 175.900 -0.079 0.000 1.220 93 Y CA 0.737 58.819 58.100 -0.029 0.000 1.430 93 Y CB 0.676 39.098 38.460 -0.064 0.000 1.311 93 Y HN 0.652 nan 8.280 nan 0.000 0.575 94 T N 1.293 115.205 114.554 -1.071 0.000 2.893 94 T HA 0.324 4.673 4.350 -0.003 0.000 0.293 94 T C 0.270 174.164 174.700 -1.342 0.000 1.027 94 T CA -0.303 61.239 62.100 -0.929 0.000 0.988 94 T CB 1.071 69.698 68.868 -0.402 0.000 1.043 94 T HN 0.794 nan 8.240 nan 0.000 0.461 95 S N 1.537 116.772 115.700 -0.775 0.000 2.660 95 S HA 0.151 4.619 4.470 -0.003 0.000 0.223 95 S C 1.110 175.596 174.600 -0.189 0.000 0.963 95 S CA 0.218 58.202 58.200 -0.360 0.000 0.932 95 S CB -1.180 62.032 63.200 0.019 0.000 0.775 95 S HN 1.139 nan 8.310 nan 0.000 0.531 96 T N -1.072 113.343 114.554 -0.230 0.000 2.888 96 T HA 0.423 4.771 4.350 -0.003 0.000 0.283 96 T C 0.965 175.592 174.700 -0.121 0.000 1.013 96 T CA -0.882 61.143 62.100 -0.125 0.000 0.938 96 T CB 0.923 69.730 68.868 -0.101 0.000 1.298 96 T HN 0.111 nan 8.240 nan 0.000 0.580 97 R N 0.238 120.693 120.500 -0.076 0.000 2.117 97 R HA -0.066 4.272 4.340 -0.003 0.000 0.243 97 R C 0.421 176.672 176.300 -0.080 0.000 1.143 97 R CA 1.366 57.429 56.100 -0.062 0.000 0.968 97 R CB -1.116 29.160 30.300 -0.040 0.000 0.863 97 R HN 0.771 nan 8.270 nan 0.000 0.444 98 T N 2.965 117.459 114.554 -0.100 0.000 2.793 98 T HA 0.022 4.370 4.350 -0.003 0.000 0.289 98 T C -1.835 172.765 174.700 -0.167 0.000 0.956 98 T CA -1.017 61.015 62.100 -0.112 0.000 1.177 98 T CB 1.342 70.139 68.868 -0.118 0.000 0.897 98 T HN 0.279 nan 8.240 nan 0.000 0.533 99 P HA 0.079 nan 4.420 nan 0.000 0.234 99 P C -0.299 176.994 177.300 -0.012 0.000 1.175 99 P CA 0.527 63.574 63.100 -0.088 0.000 0.801 99 P CB 0.359 32.050 31.700 -0.016 0.000 0.891 100 Y N -0.794 119.401 120.300 -0.175 0.000 2.474 100 Y HA 0.520 5.066 4.550 -0.007 0.000 0.326 100 Y C -1.875 173.912 175.900 -0.188 0.000 1.160 100 Y CA -1.155 56.838 58.100 -0.177 0.000 1.056 100 Y CB 1.577 39.930 38.460 -0.178 0.000 1.330 100 Y HN -0.259 nan 8.280 nan 0.000 0.447 101 V N 6.657 126.143 119.914 -0.714 0.000 2.971 101 V HA 0.604 4.722 4.120 -0.003 0.000 0.309 101 V C -1.646 174.068 176.094 -0.633 0.000 1.130 101 V CA -0.836 61.165 62.300 -0.498 0.000 0.964 101 V CB 1.854 33.541 31.823 -0.227 0.000 1.029 101 V HN 0.675 nan 8.190 nan 0.000 0.427 102 F N 3.239 123.022 119.950 -0.278 0.000 2.377 102 F HA 0.738 5.261 4.527 -0.007 0.000 0.328 102 F C 1.228 176.985 175.800 -0.072 0.000 1.094 102 F CA 0.552 58.450 58.000 -0.171 0.000 1.093 102 F CB 1.607 40.542 39.000 -0.110 0.000 1.214 102 F HN 0.676 nan 8.300 nan 0.000 0.518 103 G N -0.361 108.576 108.800 0.229 0.000 2.580 103 G HA2 0.324 4.283 3.960 -0.003 0.000 0.278 103 G HA3 0.324 4.283 3.960 -0.003 0.000 0.278 103 G C 0.726 175.773 174.900 0.245 0.000 1.212 103 G CA -0.097 45.096 45.100 0.154 0.000 0.939 103 G HN 0.724 nan 8.290 nan 0.000 0.513 104 T N -2.705 111.942 114.554 0.156 0.000 3.118 104 T HA 0.386 4.735 4.350 -0.003 0.000 0.260 104 T C 1.243 176.011 174.700 0.113 0.000 1.139 104 T CA 0.884 63.073 62.100 0.147 0.000 1.085 104 T CB -0.583 68.339 68.868 0.089 0.000 0.934 104 T HN 2.268 nan 8.240 nan 0.000 0.518 105 G N 0.015 108.815 108.800 -0.000 0.000 2.777 105 G HA2 0.050 4.009 3.960 -0.003 0.000 0.686 105 G HA3 0.050 4.009 3.960 -0.003 0.000 0.686 105 G C -0.582 174.207 174.900 -0.185 0.000 1.177 105 G CA -0.543 44.289 45.100 -0.447 0.000 0.775 105 G HN 0.577 nan 8.290 nan 0.000 0.613 106 T N 2.206 116.676 114.554 -0.141 0.000 2.881 106 T HA 0.539 4.887 4.350 -0.003 0.000 0.290 106 T C 0.145 174.885 174.700 0.066 0.000 1.000 106 T CA -0.657 61.458 62.100 0.024 0.000 0.978 106 T CB 1.796 70.732 68.868 0.114 0.000 0.997 106 T HN 0.741 nan 8.240 nan 0.000 0.443 107 K N 3.046 123.489 120.400 0.071 0.000 2.227 107 K HA 0.504 4.822 4.320 -0.003 0.000 0.280 107 K C -0.703 175.991 176.600 0.156 0.000 1.041 107 K CA -0.512 55.845 56.287 0.116 0.000 0.905 107 K CB 0.617 33.175 32.500 0.096 0.000 1.068 107 K HN 0.331 nan 8.250 nan 0.000 0.470 108 V N 4.806 124.856 119.914 0.227 0.000 2.406 108 V HA 0.132 4.250 4.120 -0.003 0.000 0.272 108 V C 0.054 176.249 176.094 0.168 0.000 1.043 108 V CA -0.380 62.031 62.300 0.184 0.000 0.915 108 V CB 0.981 32.932 31.823 0.213 0.000 0.988 108 V HN 0.815 nan 8.190 nan 0.000 0.466 109 E N 5.209 125.495 120.200 0.143 0.000 2.166 109 E HA 0.395 4.743 4.350 -0.003 0.000 0.275 109 E C -1.086 175.586 176.600 0.121 0.000 0.941 109 E CA -0.851 55.648 56.400 0.166 0.000 0.784 109 E CB 1.250 31.088 29.700 0.229 0.000 1.115 109 E HN 0.469 nan 8.360 nan 0.000 0.399 110 I N 4.436 125.056 120.570 0.083 0.000 2.325 110 I HA 0.182 4.350 4.170 -0.003 0.000 0.291 110 I C 0.465 176.563 176.117 -0.032 0.000 1.019 110 I CA -0.351 60.955 61.300 0.010 0.000 1.302 110 I CB 0.720 38.698 38.000 -0.037 0.000 1.401 110 I HN 0.474 nan 8.210 nan 0.000 0.485 111 K N 7.133 127.527 120.400 -0.010 0.000 2.295 111 K HA 0.439 4.757 4.320 -0.003 0.000 0.270 111 K C 0.098 176.536 176.600 -0.269 0.000 1.011 111 K CA -0.275 55.983 56.287 -0.047 0.000 0.953 111 K CB 0.976 33.519 32.500 0.071 0.000 0.956 111 K HN 0.668 nan 8.250 nan 0.000 0.477 112 R N -1.192 118.997 120.500 -0.520 0.000 2.747 112 R HA 0.268 4.606 4.340 -0.003 0.000 0.272 112 R C -1.021 175.158 176.300 -0.202 0.000 1.032 112 R CA -1.069 54.796 56.100 -0.391 0.000 0.896 112 R CB 0.193 30.199 30.300 -0.490 0.000 1.253 112 R HN 0.588 nan 8.270 nan 0.000 0.461 113 T N -0.721 113.792 114.554 -0.068 0.000 2.906 113 T HA 0.174 4.522 4.350 -0.003 0.000 0.320 113 T C 0.710 175.527 174.700 0.194 0.000 1.088 113 T CA -0.730 61.407 62.100 0.062 0.000 1.120 113 T CB 0.634 69.527 68.868 0.041 0.000 1.000 113 T HN 0.330 nan 8.240 nan 0.000 0.550 114 V N 2.038 122.098 119.914 0.243 0.000 2.617 114 V HA 0.404 4.523 4.120 -0.003 0.000 0.304 114 V C 0.740 176.991 176.094 0.261 0.000 1.040 114 V CA 0.404 62.887 62.300 0.305 0.000 1.149 114 V CB -0.144 31.798 31.823 0.198 0.000 0.914 114 V HN 1.247 nan 8.190 nan 0.000 0.487 115 A N 5.072 128.093 122.820 0.335 0.000 2.385 115 A HA 0.805 5.124 4.320 -0.003 0.000 0.290 115 A C 0.017 177.737 177.584 0.227 0.000 1.094 115 A CA -0.143 52.035 52.037 0.235 0.000 0.729 115 A CB 1.121 20.235 19.000 0.191 0.000 1.194 115 A HN 1.319 nan 8.150 nan 0.000 0.442 116 A N 3.900 126.816 122.820 0.160 0.000 2.483 116 A HA 0.621 4.939 4.320 -0.003 0.000 0.238 116 A C -2.375 175.190 177.584 -0.030 0.000 1.070 116 A CA -0.939 51.141 52.037 0.073 0.000 0.770 116 A CB -0.530 18.519 19.000 0.082 0.000 1.008 116 A HN 0.543 nan 8.150 nan 0.000 0.497 117 P HA 0.163 nan 4.420 nan 0.000 0.271 117 P C -0.254 177.021 177.300 -0.042 0.000 1.216 117 P CA -0.018 63.055 63.100 -0.045 0.000 0.771 117 P CB 0.707 32.285 31.700 -0.203 0.000 0.864 118 S N 1.611 117.316 115.700 0.009 0.000 2.513 118 S HA 0.479 4.947 4.470 -0.003 0.000 0.276 118 S C -0.106 174.360 174.600 -0.224 0.000 1.254 118 S CA -0.636 57.492 58.200 -0.120 0.000 1.053 118 S CB 0.360 63.546 63.200 -0.023 0.000 0.958 118 S HN 0.184 nan 8.310 nan 0.000 0.491 119 V N 3.652 123.274 119.914 -0.487 0.000 2.555 119 V HA 0.657 4.775 4.120 -0.003 0.000 0.302 119 V C -0.964 174.732 176.094 -0.662 0.000 1.038 119 V CA -0.677 61.397 62.300 -0.378 0.000 0.887 119 V CB 0.984 32.662 31.823 -0.242 0.000 0.991 119 V HN 0.912 nan 8.190 nan 0.000 0.434 120 F N 3.808 123.710 119.950 -0.080 0.000 2.578 120 F HA 0.656 5.181 4.527 -0.003 0.000 0.311 120 F C -0.307 175.326 175.800 -0.278 0.000 1.094 120 F CA -0.570 57.301 58.000 -0.214 0.000 0.923 120 F CB 2.018 40.849 39.000 -0.282 0.000 1.230 120 F HN 0.307 nan 8.300 nan 0.000 0.450 121 I N 2.477 122.950 120.570 -0.163 0.000 2.474 121 I HA 0.582 4.750 4.170 -0.003 0.000 0.294 121 I C -1.699 174.255 176.117 -0.272 0.000 1.005 121 I CA -0.686 60.593 61.300 -0.034 0.000 1.113 121 I CB 1.314 39.452 38.000 0.230 0.000 1.289 121 I HN 0.446 nan 8.210 nan 0.000 0.436 122 F N 7.304 127.420 119.950 0.277 0.000 2.493 122 F HA 0.559 5.084 4.527 -0.003 0.000 0.329 122 F C -2.248 173.570 175.800 0.030 0.000 1.126 122 F CA -2.365 55.690 58.000 0.092 0.000 0.937 122 F CB 1.208 40.248 39.000 0.065 0.000 1.146 122 F HN 0.261 nan 8.300 nan 0.000 0.442 123 P HA 0.168 nan 4.420 nan 0.000 0.272 123 P C -2.506 174.726 177.300 -0.113 0.000 1.240 123 P CA -1.161 61.718 63.100 -0.368 0.000 0.791 123 P CB -0.127 31.078 31.700 -0.825 0.000 0.978 124 P HA 0.011 nan 4.420 nan 0.000 0.269 124 P C -0.298 176.897 177.300 -0.175 0.000 1.215 124 P CA 0.119 63.086 63.100 -0.223 0.000 0.780 124 P CB 0.300 31.722 31.700 -0.463 0.000 0.898 125 S N 0.467 116.086 115.700 -0.134 0.000 2.617 125 S HA 0.109 4.577 4.470 -0.003 0.000 0.269 125 S C 0.832 175.378 174.600 -0.091 0.000 1.292 125 S CA -0.278 57.864 58.200 -0.097 0.000 1.010 125 S CB 0.524 63.676 63.200 -0.080 0.000 0.944 125 S HN 0.313 nan 8.310 nan 0.000 0.536 126 D N 0.821 121.185 120.400 -0.060 0.000 2.104 126 D HA -0.134 4.504 4.640 -0.003 0.000 0.194 126 D C 1.832 178.105 176.300 -0.045 0.000 0.994 126 D CA 1.763 55.738 54.000 -0.042 0.000 0.830 126 D CB -0.159 40.627 40.800 -0.023 0.000 0.959 126 D HN 0.844 nan 8.370 nan 0.000 0.452 127 E N 0.118 120.291 120.200 -0.045 0.000 2.086 127 E HA -0.360 3.989 4.350 -0.003 0.000 0.205 127 E C 2.020 178.589 176.600 -0.052 0.000 1.027 127 E CA 1.583 57.957 56.400 -0.044 0.000 0.830 127 E CB -0.062 29.611 29.700 -0.045 0.000 0.751 127 E HN 0.341 nan 8.360 nan 0.000 0.456 128 Q N 0.169 119.927 119.800 -0.071 0.000 2.079 128 Q HA -0.152 4.186 4.340 -0.003 0.000 0.200 128 Q C 2.435 178.384 176.000 -0.085 0.000 0.974 128 Q CA 1.102 56.856 55.803 -0.081 0.000 0.840 128 Q CB -0.099 28.576 28.738 -0.105 0.000 0.898 128 Q HN 0.367 nan 8.270 nan 0.000 0.430 129 L N 0.725 121.888 121.223 -0.099 0.000 2.129 129 L HA -0.236 4.102 4.340 -0.003 0.000 0.212 129 L C 2.161 179.006 176.870 -0.042 0.000 1.087 129 L CA 1.482 56.270 54.840 -0.085 0.000 0.757 129 L CB -0.411 41.605 42.059 -0.072 0.000 0.896 129 L HN 0.229 nan 8.230 nan 0.000 0.434 130 K N -0.180 120.200 120.400 -0.034 0.000 2.442 130 K HA -0.112 4.206 4.320 -0.003 0.000 0.198 130 K C 1.968 178.556 176.600 -0.020 0.000 1.044 130 K CA 1.381 57.657 56.287 -0.020 0.000 0.948 130 K CB -0.164 32.325 32.500 -0.019 0.000 0.762 130 K HN 0.382 nan 8.250 nan 0.000 0.472 131 S N -0.775 114.908 115.700 -0.029 0.000 2.556 131 S HA 0.162 4.630 4.470 -0.003 0.000 0.216 131 S C 1.375 175.961 174.600 -0.022 0.000 0.970 131 S CA 0.192 58.376 58.200 -0.027 0.000 0.912 131 S CB 0.427 63.607 63.200 -0.034 0.000 0.790 131 S HN 0.400 nan 8.310 nan 0.000 0.504 132 G N -0.064 108.723 108.800 -0.021 0.000 2.157 132 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.248 132 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.248 132 G C 0.095 174.986 174.900 -0.015 0.000 0.979 132 G CA 0.232 45.327 45.100 -0.010 0.000 0.650 132 G HN 0.706 nan 8.290 nan 0.000 0.529 133 T N 0.018 114.548 114.554 -0.039 0.000 2.912 133 T HA 0.754 5.102 4.350 -0.003 0.000 0.299 133 T C -0.208 174.425 174.700 -0.113 0.000 1.052 133 T CA 0.426 62.493 62.100 -0.055 0.000 0.996 133 T CB 1.899 70.738 68.868 -0.049 0.000 1.070 133 T HN 1.451 nan 8.240 nan 0.000 0.465 134 A N 2.045 124.774 122.820 -0.152 0.000 2.342 134 A HA 0.793 5.111 4.320 -0.003 0.000 0.323 134 A C -0.249 177.202 177.584 -0.222 0.000 1.125 134 A CA -0.650 51.209 52.037 -0.296 0.000 0.785 134 A CB 1.011 19.645 19.000 -0.610 0.000 1.221 134 A HN 0.670 nan 8.150 nan 0.000 0.463 135 S N 0.841 116.417 115.700 -0.207 0.000 2.449 135 S HA 0.574 5.042 4.470 -0.003 0.000 0.310 135 S C -0.477 174.048 174.600 -0.126 0.000 1.096 135 S CA -0.487 57.626 58.200 -0.144 0.000 1.095 135 S CB 1.368 64.515 63.200 -0.088 0.000 1.007 135 S HN 0.598 nan 8.310 nan 0.000 0.474 136 V N 3.774 123.613 119.914 -0.125 0.000 2.448 136 V HA 0.541 4.659 4.120 -0.003 0.000 0.295 136 V C -0.351 175.821 176.094 0.131 0.000 1.025 136 V CA -0.677 61.630 62.300 0.011 0.000 0.859 136 V CB 1.645 33.423 31.823 -0.075 0.000 0.988 136 V HN 0.654 nan 8.190 nan 0.000 0.431 137 V N 3.624 123.784 119.914 0.411 0.000 2.555 137 V HA 0.445 4.564 4.120 -0.003 0.000 0.302 137 V C -0.293 176.226 176.094 0.707 0.000 1.038 137 V CA -0.494 62.121 62.300 0.525 0.000 0.887 137 V CB 1.899 33.943 31.823 0.369 0.000 0.991 137 V HN 1.019 nan 8.190 nan 0.000 0.434 138 c N 6.741 125.728 118.600 0.644 0.000 2.345 138 c HA 0.766 5.334 4.570 -0.003 0.000 0.323 138 c C -0.569 173.699 174.090 0.296 0.000 1.276 138 c CA -0.637 55.891 56.329 0.332 0.000 1.543 138 c CB 0.473 42.946 42.510 -0.062 0.000 2.211 138 c HN 0.817 nan 8.230 nan 0.000 0.493 139 L N 7.126 128.540 121.223 0.318 0.000 2.287 139 L HA 0.699 5.037 4.340 -0.003 0.000 0.287 139 L C -1.113 175.922 176.870 0.274 0.000 1.022 139 L CA -0.113 54.937 54.840 0.349 0.000 0.814 139 L CB 1.115 43.474 42.059 0.500 0.000 1.217 139 L HN 0.570 nan 8.230 nan 0.000 0.420 140 L N 5.889 127.250 121.223 0.230 0.000 2.264 140 L HA 0.464 4.802 4.340 -0.003 0.000 0.287 140 L C 0.186 177.282 176.870 0.377 0.000 1.039 140 L CA 0.187 55.146 54.840 0.198 0.000 0.829 140 L CB 0.609 42.692 42.059 0.040 0.000 1.211 140 L HN 0.636 nan 8.230 nan 0.000 0.427 141 N N 2.998 121.901 118.700 0.338 0.000 2.421 141 N HA 0.192 4.930 4.740 -0.003 0.000 0.285 141 N C -0.525 175.133 175.510 0.247 0.000 1.027 141 N CA -0.521 52.715 53.050 0.309 0.000 0.918 141 N CB 0.722 39.414 38.487 0.342 0.000 1.152 141 N HN 0.519 nan 8.380 nan 0.000 0.485 142 N N 1.970 120.744 118.700 0.122 0.000 2.688 142 N HA -0.218 4.520 4.740 -0.003 0.000 0.258 142 N C -1.107 174.446 175.510 0.073 0.000 1.016 142 N CA 0.926 53.991 53.050 0.026 0.000 0.747 142 N CB -1.551 36.967 38.487 0.051 0.000 0.895 142 N HN 0.429 nan 8.380 nan 0.000 0.543 143 F N -1.575 118.409 119.950 0.055 0.000 2.457 143 F HA 0.820 5.345 4.527 -0.003 0.000 0.330 143 F C -0.013 175.931 175.800 0.239 0.000 1.069 143 F CA -1.380 56.611 58.000 -0.014 0.000 1.009 143 F CB 1.120 39.901 39.000 -0.365 0.000 1.276 143 F HN 0.066 nan 8.300 nan 0.000 0.492 144 Y N 1.743 122.274 120.300 0.384 0.000 2.424 144 Y HA 0.427 4.975 4.550 -0.003 0.000 0.323 144 Y C -2.955 173.236 175.900 0.486 0.000 1.174 144 Y CA -2.255 56.092 58.100 0.411 0.000 1.060 144 Y CB 2.147 40.728 38.460 0.201 0.000 1.314 144 Y HN 0.518 nan 8.280 nan 0.000 0.439 145 P HA 0.166 nan 4.420 nan 0.000 0.277 145 P C 0.134 177.381 177.300 -0.089 0.000 1.276 145 P CA -0.050 62.515 63.100 -0.892 0.000 0.788 145 P CB 1.163 32.543 31.700 -0.533 0.000 1.114 146 R N -0.319 120.041 120.500 -0.233 0.000 2.096 146 R HA -0.086 4.252 4.340 -0.003 0.000 0.235 146 R C 1.076 177.408 176.300 0.052 0.000 1.127 146 R CA 0.883 56.807 56.100 -0.294 0.000 0.968 146 R CB -0.208 29.657 30.300 -0.725 0.000 0.861 146 R HN 0.491 nan 8.270 nan 0.000 0.440 147 E N 0.857 121.040 120.200 -0.029 0.000 2.480 147 E HA 0.055 4.403 4.350 -0.003 0.000 0.258 147 E C -1.459 175.138 176.600 -0.005 0.000 0.984 147 E CA 0.469 56.847 56.400 -0.037 0.000 0.930 147 E CB 0.938 30.582 29.700 -0.093 0.000 0.936 147 E HN 0.377 nan 8.360 nan 0.000 0.466 148 A N 4.928 127.712 122.820 -0.059 0.000 2.587 148 A HA 0.662 4.980 4.320 -0.003 0.000 0.293 148 A C -1.158 176.359 177.584 -0.112 0.000 1.087 148 A CA -0.844 51.109 52.037 -0.140 0.000 0.692 148 A CB 1.614 20.369 19.000 -0.408 0.000 1.291 148 A HN 0.445 nan 8.150 nan 0.000 0.407 149 K N 0.310 120.639 120.400 -0.119 0.000 2.371 149 K HA 0.683 5.001 4.320 -0.003 0.000 0.251 149 K C -1.695 174.831 176.600 -0.124 0.000 0.934 149 K CA -0.644 55.585 56.287 -0.096 0.000 0.798 149 K CB 2.086 34.541 32.500 -0.075 0.000 1.204 149 K HN 0.843 nan 8.250 nan 0.000 0.427 150 V N 2.791 122.637 119.914 -0.113 0.000 2.668 150 V HA 0.389 4.507 4.120 -0.003 0.000 0.304 150 V C -1.410 174.589 176.094 -0.159 0.000 1.071 150 V CA -0.361 61.835 62.300 -0.172 0.000 0.894 150 V CB 1.824 33.528 31.823 -0.197 0.000 1.008 150 V HN 0.726 nan 8.190 nan 0.000 0.425 151 Q N 4.328 124.007 119.800 -0.201 0.000 2.458 151 Q HA 0.518 4.856 4.340 -0.003 0.000 0.282 151 Q C -1.799 174.088 176.000 -0.188 0.000 1.106 151 Q CA -0.593 55.143 55.803 -0.112 0.000 0.814 151 Q CB 3.189 31.911 28.738 -0.027 0.000 1.425 151 Q HN 0.766 nan 8.270 nan 0.000 0.437 152 W N 1.019 122.314 121.300 -0.008 0.000 2.606 152 W HA 0.432 5.090 4.660 -0.003 0.000 0.332 152 W C -0.320 176.172 176.519 -0.046 0.000 1.052 152 W CA -0.446 56.895 57.345 -0.007 0.000 1.223 152 W CB 1.467 30.942 29.460 0.024 0.000 1.383 152 W HN 0.154 nan 8.180 nan 0.000 0.524 153 K N 2.757 123.269 120.400 0.187 0.000 2.426 153 K HA 0.580 4.899 4.320 -0.003 0.000 0.254 153 K C -1.383 175.173 176.600 -0.073 0.000 0.936 153 K CA -1.004 55.298 56.287 0.026 0.000 0.801 153 K CB 2.406 34.885 32.500 -0.035 0.000 1.139 153 K HN 0.146 nan 8.250 nan 0.000 0.424 154 V N 3.039 122.832 119.914 -0.200 0.000 2.378 154 V HA 0.099 4.217 4.120 -0.003 0.000 0.288 154 V C -0.133 175.694 176.094 -0.445 0.000 1.016 154 V CA -0.546 61.464 62.300 -0.484 0.000 0.840 154 V CB 1.178 32.650 31.823 -0.586 0.000 0.994 154 V HN 0.851 nan 8.190 nan 0.000 0.431 155 D N 3.769 123.921 120.400 -0.412 0.000 2.811 155 D HA -0.243 4.395 4.640 -0.003 0.000 0.231 155 D C 0.847 177.054 176.300 -0.156 0.000 1.157 155 D CA 1.495 55.360 54.000 -0.226 0.000 0.716 155 D CB -1.083 39.640 40.800 -0.128 0.000 1.077 155 D HN 1.008 nan 8.370 nan 0.000 0.428 156 N N -2.772 115.836 118.700 -0.154 0.000 2.984 156 N HA -0.232 4.506 4.740 -0.003 0.000 0.227 156 N C -0.202 175.257 175.510 -0.086 0.000 0.903 156 N CA 1.124 54.114 53.050 -0.102 0.000 0.995 156 N CB -0.567 37.874 38.487 -0.076 0.000 1.065 156 N HN 0.466 nan 8.380 nan 0.000 0.585 157 A N 0.668 123.423 122.820 -0.108 0.000 2.249 157 A HA 0.599 4.917 4.320 -0.003 0.000 0.314 157 A C 0.051 177.599 177.584 -0.060 0.000 1.290 157 A CA -0.413 51.575 52.037 -0.081 0.000 0.893 157 A CB 0.636 19.580 19.000 -0.094 0.000 1.165 157 A HN 0.305 nan 8.150 nan 0.000 0.530 158 L N 2.581 123.786 121.223 -0.030 0.000 2.540 158 L HA 0.078 4.416 4.340 -0.003 0.000 0.276 158 L C 0.197 177.075 176.870 0.014 0.000 1.212 158 L CA 0.829 55.670 54.840 0.001 0.000 0.893 158 L CB 0.255 42.315 42.059 0.001 0.000 1.138 158 L HN 0.673 nan 8.230 nan 0.000 0.491 159 Q N 3.451 123.286 119.800 0.058 0.000 2.259 159 Q HA 0.333 4.671 4.340 -0.003 0.000 0.249 159 Q C -0.496 175.543 176.000 0.066 0.000 0.914 159 Q CA -0.135 55.703 55.803 0.059 0.000 0.904 159 Q CB 1.574 30.373 28.738 0.101 0.000 1.213 159 Q HN 0.733 nan 8.270 nan 0.000 0.428 160 S N -0.268 115.456 115.700 0.041 0.000 2.502 160 S HA 0.567 5.035 4.470 -0.003 0.000 0.304 160 S C 0.580 175.201 174.600 0.035 0.000 1.097 160 S CA 0.336 58.560 58.200 0.039 0.000 1.045 160 S CB 0.886 64.101 63.200 0.024 0.000 1.019 160 S HN 0.869 nan 8.310 nan 0.000 0.481 161 G N 3.925 112.750 108.800 0.041 0.000 2.166 161 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.260 161 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.260 161 G C 0.123 175.037 174.900 0.022 0.000 0.986 161 G CA 0.675 45.794 45.100 0.032 0.000 0.683 161 G HN 1.062 nan 8.290 nan 0.000 0.527 162 N N -0.175 118.535 118.700 0.017 0.000 2.282 162 N HA 0.359 5.097 4.740 -0.003 0.000 0.240 162 N C 0.219 175.705 175.510 -0.040 0.000 1.182 162 N CA 0.434 53.474 53.050 -0.016 0.000 0.874 162 N CB 0.320 38.784 38.487 -0.038 0.000 1.126 162 N HN 0.818 nan 8.380 nan 0.000 0.516 163 S N -1.064 114.647 115.700 0.020 0.000 2.569 163 S HA 0.624 5.092 4.470 -0.003 0.000 0.280 163 S C -0.979 173.674 174.600 0.089 0.000 1.111 163 S CA -0.803 57.431 58.200 0.056 0.000 0.887 163 S CB 2.391 65.709 63.200 0.197 0.000 1.095 163 S HN 0.127 nan 8.310 nan 0.000 0.476 164 Q N 0.334 120.197 119.800 0.105 0.000 2.389 164 Q HA 0.597 4.936 4.340 -0.003 0.000 0.277 164 Q C -1.595 174.486 176.000 0.134 0.000 1.082 164 Q CA -0.777 55.086 55.803 0.100 0.000 0.810 164 Q CB 2.256 31.035 28.738 0.068 0.000 1.374 164 Q HN 0.682 nan 8.270 nan 0.000 0.422 165 E N 0.546 120.816 120.200 0.117 0.000 2.227 165 E HA 0.584 4.932 4.350 -0.003 0.000 0.268 165 E C -1.396 175.267 176.600 0.105 0.000 0.907 165 E CA -0.448 56.027 56.400 0.124 0.000 0.786 165 E CB 2.285 32.052 29.700 0.111 0.000 1.191 165 E HN 0.320 nan 8.360 nan 0.000 0.411 166 S N 1.270 117.039 115.700 0.116 0.000 2.538 166 S HA 0.663 5.131 4.470 -0.003 0.000 0.288 166 S C -1.328 173.349 174.600 0.128 0.000 1.108 166 S CA -0.648 57.615 58.200 0.105 0.000 0.971 166 S CB 0.779 64.034 63.200 0.091 0.000 1.041 166 S HN 0.216 nan 8.310 nan 0.000 0.483 167 V N 3.859 123.846 119.914 0.122 0.000 2.628 167 V HA 0.586 4.704 4.120 -0.003 0.000 0.306 167 V C 0.610 176.785 176.094 0.136 0.000 1.045 167 V CA -0.781 61.608 62.300 0.149 0.000 0.905 167 V CB 1.964 33.870 31.823 0.138 0.000 0.997 167 V HN 1.019 nan 8.190 nan 0.000 0.436 168 T N 0.635 115.277 114.554 0.146 0.000 2.882 168 T HA 0.379 4.727 4.350 -0.003 0.000 0.287 168 T C 0.034 174.839 174.700 0.176 0.000 1.014 168 T CA -0.652 61.521 62.100 0.121 0.000 1.049 168 T CB 0.992 69.906 68.868 0.077 0.000 1.001 168 T HN 0.575 nan 8.240 nan 0.000 0.525 169 E N 0.914 121.191 120.200 0.127 0.000 2.422 169 E HA 0.012 4.360 4.350 -0.003 0.000 0.260 169 E C 0.336 176.960 176.600 0.041 0.000 1.108 169 E CA -0.067 56.417 56.400 0.139 0.000 0.943 169 E CB 0.452 30.208 29.700 0.093 0.000 0.961 169 E HN 0.736 nan 8.360 nan 0.000 0.443 170 Q N 1.573 121.358 119.800 -0.025 0.000 2.269 170 Q HA -0.122 4.216 4.340 -0.003 0.000 0.300 170 Q C -0.580 175.291 176.000 -0.215 0.000 1.070 170 Q CA 0.267 55.841 55.803 -0.382 0.000 0.957 170 Q CB 0.355 28.914 28.738 -0.299 0.000 1.131 170 Q HN 0.301 nan 8.270 nan 0.000 0.377 171 D N 1.208 121.453 120.400 -0.259 0.000 2.455 171 D HA -0.052 4.586 4.640 -0.003 0.000 0.241 171 D C 0.855 177.083 176.300 -0.120 0.000 1.138 171 D CA 0.650 54.560 54.000 -0.150 0.000 0.877 171 D CB 0.887 41.601 40.800 -0.143 0.000 1.187 171 D HN 0.578 nan 8.370 nan 0.000 0.451 172 S N 2.969 118.615 115.700 -0.089 0.000 2.447 172 S HA -0.115 4.353 4.470 -0.003 0.000 0.233 172 S C 1.435 175.993 174.600 -0.071 0.000 1.006 172 S CA 0.712 58.864 58.200 -0.080 0.000 0.957 172 S CB 0.051 63.185 63.200 -0.110 0.000 0.773 172 S HN 0.490 nan 8.310 nan 0.000 0.507 173 K N 0.918 121.274 120.400 -0.073 0.000 2.240 173 K HA 0.063 4.381 4.320 -0.003 0.000 0.202 173 K C 1.152 177.710 176.600 -0.070 0.000 1.053 173 K CA 1.083 57.334 56.287 -0.061 0.000 0.973 173 K CB 0.054 32.525 32.500 -0.049 0.000 0.924 173 K HN 0.526 nan 8.250 nan 0.000 0.477 174 D N -1.099 119.251 120.400 -0.083 0.000 2.369 174 D HA 0.057 4.695 4.640 -0.003 0.000 0.211 174 D C -0.064 176.152 176.300 -0.140 0.000 1.077 174 D CA 0.053 53.998 54.000 -0.092 0.000 0.842 174 D CB 0.619 41.379 40.800 -0.067 0.000 0.947 174 D HN -0.107 nan 8.370 nan 0.000 0.509 175 S N -1.110 114.487 115.700 -0.171 0.000 3.490 175 S HA -0.193 4.275 4.470 -0.003 0.000 0.301 175 S C 0.578 174.993 174.600 -0.310 0.000 1.233 175 S CA 1.066 59.121 58.200 -0.242 0.000 0.914 175 S CB -2.668 60.380 63.200 -0.254 0.000 1.047 175 S HN 0.851 nan 8.310 nan 0.000 0.602 176 T N -1.306 113.081 114.554 -0.277 0.000 2.923 176 T HA 0.765 5.113 4.350 -0.003 0.000 0.281 176 T C -0.310 174.071 174.700 -0.532 0.000 0.995 176 T CA -0.627 61.314 62.100 -0.264 0.000 0.985 176 T CB 1.049 69.843 68.868 -0.125 0.000 1.114 176 T HN 0.176 nan 8.240 nan 0.000 0.548 177 Y N -0.791 119.273 120.300 -0.394 0.000 2.549 177 Y HA 0.669 5.217 4.550 -0.003 0.000 0.339 177 Y C 0.455 175.901 175.900 -0.756 0.000 1.053 177 Y CA -0.930 56.834 58.100 -0.559 0.000 1.105 177 Y CB 2.524 40.569 38.460 -0.692 0.000 1.258 177 Y HN 0.756 nan 8.280 nan 0.000 0.478 178 S N 1.494 117.097 115.700 -0.161 0.000 2.570 178 S HA 0.732 5.200 4.470 -0.003 0.000 0.286 178 S C -1.874 172.895 174.600 0.282 0.000 1.099 178 S CA -0.670 57.581 58.200 0.085 0.000 0.913 178 S CB 2.110 65.375 63.200 0.109 0.000 1.085 178 S HN 0.488 nan 8.310 nan 0.000 0.480 179 L N 2.303 123.783 121.223 0.428 0.000 2.431 179 L HA 0.713 5.051 4.340 -0.003 0.000 0.266 179 L C -0.552 176.463 176.870 0.242 0.000 0.978 179 L CA -0.118 54.919 54.840 0.328 0.000 0.822 179 L CB 2.135 44.399 42.059 0.341 0.000 1.310 179 L HN 0.768 nan 8.230 nan 0.000 0.409 180 S N 2.074 117.893 115.700 0.200 0.000 2.509 180 S HA 0.777 5.245 4.470 -0.003 0.000 0.297 180 S C -0.451 174.274 174.600 0.209 0.000 1.118 180 S CA -0.580 57.742 58.200 0.204 0.000 1.074 180 S CB 1.634 64.939 63.200 0.175 0.000 1.038 180 S HN 0.680 nan 8.310 nan 0.000 0.498 181 S N 1.713 117.575 115.700 0.269 0.000 2.552 181 S HA 0.626 5.094 4.470 -0.003 0.000 0.314 181 S C -0.917 173.986 174.600 0.504 0.000 1.099 181 S CA -0.481 57.935 58.200 0.360 0.000 1.070 181 S CB 0.888 64.291 63.200 0.339 0.000 0.998 181 S HN 0.814 nan 8.310 nan 0.000 0.474 182 T N 5.277 120.035 114.554 0.340 0.000 2.786 182 T HA 0.444 4.792 4.350 -0.003 0.000 0.283 182 T C -0.877 173.809 174.700 -0.023 0.000 0.992 182 T CA -0.382 61.826 62.100 0.181 0.000 0.954 182 T CB 0.972 69.899 68.868 0.099 0.000 0.934 182 T HN 0.516 nan 8.240 nan 0.000 0.440 183 L N 4.201 125.217 121.223 -0.345 0.000 2.272 183 L HA 0.556 4.894 4.340 -0.003 0.000 0.289 183 L C -0.173 176.509 176.870 -0.314 0.000 1.032 183 L CA 0.153 54.627 54.840 -0.610 0.000 0.810 183 L CB 1.089 42.280 42.059 -1.447 0.000 1.205 183 L HN 0.567 nan 8.230 nan 0.000 0.422 184 T N 6.674 121.114 114.554 -0.191 0.000 2.758 184 T HA 0.638 4.987 4.350 -0.003 0.000 0.285 184 T C -0.382 174.275 174.700 -0.071 0.000 0.981 184 T CA -0.315 61.718 62.100 -0.112 0.000 0.965 184 T CB 0.601 69.429 68.868 -0.067 0.000 0.927 184 T HN 0.419 nan 8.240 nan 0.000 0.448 185 L N 2.260 123.457 121.223 -0.043 0.000 2.388 185 L HA 0.564 4.902 4.340 -0.003 0.000 0.264 185 L C 0.726 177.614 176.870 0.031 0.000 0.998 185 L CA -1.265 53.593 54.840 0.031 0.000 0.817 185 L CB 2.198 44.338 42.059 0.134 0.000 1.338 185 L HN 0.707 nan 8.230 nan 0.000 0.414 186 S N 0.413 116.146 115.700 0.054 0.000 2.566 186 S HA -0.014 4.454 4.470 -0.003 0.000 0.280 186 S C 0.928 175.584 174.600 0.093 0.000 1.343 186 S CA -0.146 58.086 58.200 0.053 0.000 1.036 186 S CB 1.010 64.242 63.200 0.052 0.000 0.866 186 S HN 0.821 nan 8.310 nan 0.000 0.526 187 K N 2.058 122.496 120.400 0.063 0.000 2.032 187 K HA -0.176 4.142 4.320 -0.003 0.000 0.209 187 K C 2.270 178.969 176.600 0.164 0.000 1.048 187 K CA 1.451 57.801 56.287 0.105 0.000 0.927 187 K CB -0.950 31.582 32.500 0.052 0.000 0.712 187 K HN 0.804 nan 8.250 nan 0.000 0.441 188 A N 1.888 124.768 122.820 0.101 0.000 1.859 188 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 188 A C 1.741 179.383 177.584 0.097 0.000 1.198 188 A CA 2.312 54.398 52.037 0.081 0.000 0.629 188 A CB -0.926 18.104 19.000 0.050 0.000 0.830 188 A HN 0.478 nan 8.150 nan 0.000 0.446 189 D N -1.967 118.508 120.400 0.125 0.000 2.144 189 D HA -0.155 4.484 4.640 -0.003 0.000 0.199 189 D C 1.647 178.112 176.300 0.275 0.000 0.984 189 D CA 1.547 55.648 54.000 0.168 0.000 0.834 189 D CB -0.480 40.426 40.800 0.178 0.000 0.955 189 D HN 0.644 nan 8.370 nan 0.000 0.465 190 Y N 1.796 122.192 120.300 0.160 0.000 2.181 190 Y HA -0.171 4.378 4.550 -0.003 0.000 0.288 190 Y C 1.927 177.951 175.900 0.205 0.000 1.146 190 Y CA 1.437 59.655 58.100 0.197 0.000 1.164 190 Y CB 0.133 38.618 38.460 0.043 0.000 0.982 190 Y HN -0.141 nan 8.280 nan 0.000 0.515 191 E N 0.747 121.010 120.200 0.104 0.000 2.274 191 E HA -0.148 4.200 4.350 -0.003 0.000 0.194 191 E C 1.307 177.867 176.600 -0.067 0.000 0.996 191 E CA 1.184 57.585 56.400 0.002 0.000 0.840 191 E CB -0.260 29.489 29.700 0.083 0.000 0.772 191 E HN 0.676 nan 8.360 nan 0.000 0.491 192 K N 0.571 120.901 120.400 -0.115 0.000 2.596 192 K HA 0.053 4.371 4.320 -0.003 0.000 0.211 192 K C -0.069 176.186 176.600 -0.575 0.000 1.046 192 K CA 0.161 56.278 56.287 -0.284 0.000 1.202 192 K CB 0.129 32.455 32.500 -0.291 0.000 0.925 192 K HN -0.042 nan 8.250 nan 0.000 0.486 193 H N -0.632 118.410 119.070 -0.045 0.000 3.008 193 H HA 0.222 4.776 4.556 -0.003 0.000 0.354 193 H C -0.338 174.947 175.328 -0.072 0.000 1.252 193 H CA -0.906 55.085 56.048 -0.094 0.000 1.117 193 H CB 2.033 31.687 29.762 -0.180 0.000 1.857 193 H HN -0.118 nan 8.280 nan 0.000 0.547 194 K N 0.892 121.299 120.400 0.011 0.000 2.309 194 K HA 0.171 4.489 4.320 -0.003 0.000 0.210 194 K C 0.050 176.639 176.600 -0.019 0.000 1.114 194 K CA 0.528 56.827 56.287 0.020 0.000 0.912 194 K CB 0.588 33.089 32.500 0.001 0.000 1.198 194 K HN 0.258 nan 8.250 nan 0.000 0.471 195 V N 2.786 122.578 119.914 -0.202 0.000 2.432 195 V HA 0.212 4.330 4.120 -0.003 0.000 0.275 195 V C -0.911 174.839 176.094 -0.572 0.000 1.043 195 V CA -0.471 61.677 62.300 -0.252 0.000 0.925 195 V CB 0.602 32.320 31.823 -0.175 0.000 0.985 195 V HN 0.110 nan 8.190 nan 0.000 0.466 196 Y N 2.972 123.017 120.300 -0.425 0.000 2.328 196 Y HA 0.730 5.278 4.550 -0.003 0.000 0.336 196 Y C 0.285 176.059 175.900 -0.210 0.000 0.960 196 Y CA -0.438 57.438 58.100 -0.375 0.000 1.134 196 Y CB 2.012 40.048 38.460 -0.706 0.000 1.166 196 Y HN 0.721 nan 8.280 nan 0.000 0.464 197 A N 2.057 124.936 122.820 0.099 0.000 2.449 197 A HA 0.639 4.957 4.320 -0.003 0.000 0.302 197 A C -1.570 175.976 177.584 -0.063 0.000 1.048 197 A CA -0.713 51.337 52.037 0.022 0.000 0.708 197 A CB 1.062 20.028 19.000 -0.057 0.000 1.274 197 A HN 0.824 nan 8.150 nan 0.000 0.410 198 c N 1.869 120.294 118.600 -0.292 0.000 2.298 198 c HA 0.715 5.283 4.570 -0.003 0.000 0.323 198 c C -0.092 173.782 174.090 -0.360 0.000 1.284 198 c CA -0.253 55.691 56.329 -0.641 0.000 1.577 198 c CB -0.242 41.815 42.510 -0.755 0.000 2.249 198 c HN 0.910 nan 8.230 nan 0.000 0.497 199 E N 4.338 124.345 120.200 -0.321 0.000 2.145 199 E HA 0.608 4.956 4.350 -0.003 0.000 0.270 199 E C -1.196 175.280 176.600 -0.207 0.000 0.906 199 E CA -0.371 55.903 56.400 -0.210 0.000 0.761 199 E CB 1.367 30.977 29.700 -0.149 0.000 1.116 199 E HN 0.645 nan 8.360 nan 0.000 0.408 200 V N 3.721 123.528 119.914 -0.178 0.000 2.483 200 V HA 0.426 4.544 4.120 -0.003 0.000 0.295 200 V C 0.006 176.027 176.094 -0.120 0.000 1.035 200 V CA -0.691 61.508 62.300 -0.169 0.000 0.896 200 V CB 1.683 33.396 31.823 -0.183 0.000 0.986 200 V HN 0.843 nan 8.190 nan 0.000 0.447 201 T N 0.967 115.456 114.554 -0.108 0.000 2.812 201 T HA 0.650 4.998 4.350 -0.003 0.000 0.282 201 T C -0.853 173.824 174.700 -0.037 0.000 0.990 201 T CA -0.576 61.481 62.100 -0.072 0.000 0.960 201 T CB 1.305 70.127 68.868 -0.076 0.000 0.948 201 T HN 0.838 nan 8.240 nan 0.000 0.438 202 H N 1.803 120.794 119.070 -0.131 0.000 3.086 202 H HA 0.232 4.786 4.556 -0.003 0.000 0.353 202 H C 0.619 175.904 175.328 -0.071 0.000 1.134 202 H CA -0.421 55.550 56.048 -0.129 0.000 1.248 202 H CB 2.450 32.110 29.762 -0.169 0.000 1.878 202 H HN 0.818 nan 8.280 nan 0.000 0.527 203 Q N 2.589 122.013 119.800 -0.627 0.000 2.103 203 Q HA -0.177 4.161 4.340 -0.003 0.000 0.213 203 Q C 1.669 177.605 176.000 -0.107 0.000 1.008 203 Q CA 2.501 58.084 55.803 -0.367 0.000 0.879 203 Q CB -0.333 28.125 28.738 -0.467 0.000 0.946 203 Q HN 0.843 nan 8.270 nan 0.000 0.413 204 G N -0.639 108.220 108.800 0.099 0.000 2.776 204 G HA2 0.099 4.057 3.960 -0.003 0.000 0.209 204 G HA3 0.099 4.057 3.960 -0.003 0.000 0.209 204 G C -0.019 174.962 174.900 0.135 0.000 1.145 204 G CA 0.060 45.282 45.100 0.205 0.000 0.791 204 G HN 0.139 nan 8.290 nan 0.000 0.530 205 L N -0.051 121.231 121.223 0.097 0.000 2.356 205 L HA 0.321 4.659 4.340 -0.003 0.000 0.277 205 L C 1.322 178.196 176.870 0.006 0.000 0.996 205 L CA -0.686 54.179 54.840 0.042 0.000 0.822 205 L CB 2.030 44.107 42.059 0.031 0.000 1.256 205 L HN -0.053 nan 8.230 nan 0.000 0.413 206 S N 0.892 116.592 115.700 -0.001 0.000 2.377 206 S HA -0.133 4.335 4.470 -0.003 0.000 0.224 206 S C 0.732 175.320 174.600 -0.020 0.000 1.042 206 S CA 1.616 59.810 58.200 -0.011 0.000 1.086 206 S CB 0.008 63.202 63.200 -0.010 0.000 0.995 206 S HN 0.768 nan 8.310 nan 0.000 0.428 207 S N 0.510 116.195 115.700 -0.024 0.000 2.715 207 S HA 0.569 5.037 4.470 -0.003 0.000 0.307 207 S C -2.877 171.699 174.600 -0.040 0.000 1.119 207 S CA -1.371 56.809 58.200 -0.032 0.000 0.937 207 S CB 0.852 64.032 63.200 -0.032 0.000 1.150 207 S HN 0.027 nan 8.310 nan 0.000 0.521 208 P HA 0.069 nan 4.420 nan 0.000 0.264 208 P C -1.123 176.137 177.300 -0.067 0.000 1.173 208 P CA 0.089 63.151 63.100 -0.063 0.000 0.761 208 P CB 0.230 31.890 31.700 -0.067 0.000 0.794 209 V N 4.198 124.063 119.914 -0.082 0.000 2.439 209 V HA 0.271 4.389 4.120 -0.003 0.000 0.282 209 V C 0.374 176.400 176.094 -0.113 0.000 1.039 209 V CA 0.084 62.328 62.300 -0.093 0.000 0.913 209 V CB 1.562 33.321 31.823 -0.106 0.000 0.983 209 V HN 0.544 nan 8.190 nan 0.000 0.460 210 T N 5.813 120.306 114.554 -0.102 0.000 2.855 210 T HA 0.559 4.907 4.350 -0.003 0.000 0.281 210 T C -0.561 174.078 174.700 -0.102 0.000 1.007 210 T CA -0.871 61.163 62.100 -0.110 0.000 1.009 210 T CB 1.311 70.125 68.868 -0.090 0.000 0.983 210 T HN 0.405 nan 8.240 nan 0.000 0.455 211 K N 2.234 122.570 120.400 -0.107 0.000 2.397 211 K HA 0.719 5.038 4.320 -0.003 0.000 0.253 211 K C -0.495 176.096 176.600 -0.015 0.000 0.932 211 K CA -0.708 55.540 56.287 -0.065 0.000 0.795 211 K CB 2.125 34.574 32.500 -0.084 0.000 1.159 211 K HN 0.832 nan 8.250 nan 0.000 0.424 212 S N 1.226 116.947 115.700 0.035 0.000 2.685 212 S HA 0.843 5.311 4.470 -0.003 0.000 0.282 212 S C -0.819 173.887 174.600 0.177 0.000 1.159 212 S CA -0.871 57.362 58.200 0.055 0.000 0.833 212 S CB 1.267 64.449 63.200 -0.029 0.000 1.151 212 S HN 0.473 nan 8.310 nan 0.000 0.485 213 F N -0.780 119.261 119.950 0.153 0.000 2.629 213 F HA 0.746 5.271 4.527 -0.003 0.000 0.316 213 F C -1.160 174.746 175.800 0.176 0.000 1.081 213 F CA -1.216 56.867 58.000 0.139 0.000 0.954 213 F CB 0.920 40.003 39.000 0.139 0.000 1.337 213 F HN 0.630 nan 8.300 nan 0.000 0.474 214 N N 0.901 119.794 118.700 0.321 0.000 2.421 214 N HA 0.312 5.051 4.740 -0.003 0.000 0.285 214 N C -1.146 174.607 175.510 0.405 0.000 1.027 214 N CA -1.048 52.141 53.050 0.231 0.000 0.918 214 N CB 1.575 40.149 38.487 0.146 0.000 1.152 214 N HN 0.564 nan 8.380 nan 0.000 0.485 215 R N 1.995 122.707 120.500 0.353 0.000 2.446 215 R HA 0.119 4.457 4.340 -0.003 0.000 0.314 215 R C 0.538 176.957 176.300 0.197 0.000 1.003 215 R CA 0.780 57.076 56.100 0.326 0.000 1.018 215 R CB -0.443 29.926 30.300 0.116 0.000 0.945 215 R HN 0.959 nan 8.270 nan 0.000 0.419 216 G N 3.066 111.979 108.800 0.188 0.000 2.144 216 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.218 216 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.218 216 G C -0.223 174.743 174.900 0.110 0.000 0.988 216 G CA 0.072 45.245 45.100 0.121 0.000 0.659 216 G HN 0.596 nan 8.290 nan 0.000 0.522 217 E N -0.612 119.673 120.200 0.141 0.000 2.212 217 E HA 0.704 5.052 4.350 -0.003 0.000 0.270 217 E C 0.542 177.198 176.600 0.094 0.000 0.956 217 E CA -0.339 56.132 56.400 0.118 0.000 0.825 217 E CB 1.487 31.277 29.700 0.150 0.000 1.167 217 E HN 0.341 nan 8.360 nan 0.000 0.400 218 C N 0.000 119.342 119.300 0.071 0.000 2.653 218 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 218 C CA 0.000 59.048 59.018 0.051 0.000 1.963 218 C CB 0.000 27.764 27.740 0.040 0.000 2.134 218 C HN 0.000 nan 8.230 nan 0.000 0.568