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 2dtg_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASLGERVS LTcRASQDIG GNLYWLQQGP DGTIKRLIYA DATA SEQUENCE TSSLDPGVPK RFSGSRSGSD YSLTISSLKS EDFVDYYcLQ YSSSPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RGEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.270 176.300 -0.050 0.000 2.045 1 D CA 0.000 53.949 54.000 -0.084 0.000 0.868 1 D CB 0.000 40.719 40.800 -0.134 0.000 0.688 2 I N 3.174 123.725 120.570 -0.032 0.000 2.312 2 I HA 0.258 4.428 4.170 -0.001 0.000 0.291 2 I C -0.219 175.944 176.117 0.076 0.000 1.031 2 I CA -0.217 61.089 61.300 0.009 0.000 1.293 2 I CB 1.069 39.064 38.000 -0.008 0.000 1.403 2 I HN 0.433 nan 8.210 nan 0.000 0.484 3 Q N 7.899 127.768 119.800 0.115 0.000 2.333 3 Q HA 0.384 4.723 4.340 -0.001 0.000 0.268 3 Q C -1.231 174.891 176.000 0.204 0.000 1.007 3 Q CA -0.855 55.097 55.803 0.249 0.000 0.810 3 Q CB 1.538 30.440 28.738 0.274 0.000 1.264 3 Q HN 0.397 nan 8.270 nan 0.000 0.452 4 M N 2.426 122.133 119.600 0.178 0.000 2.240 4 M HA 0.223 4.702 4.480 -0.001 0.000 0.333 4 M C -0.305 176.150 176.300 0.258 0.000 1.110 4 M CA 0.234 55.605 55.300 0.119 0.000 1.173 4 M CB 0.926 33.531 32.600 0.008 0.000 1.458 4 M HN 0.631 nan 8.290 nan 0.000 0.458 5 T N 1.177 115.869 114.554 0.230 0.000 3.068 5 T HA 0.292 4.642 4.350 -0.001 0.000 0.364 5 T C 0.192 174.922 174.700 0.050 0.000 1.161 5 T CA -1.010 61.248 62.100 0.263 0.000 1.155 5 T CB 1.020 70.003 68.868 0.191 0.000 1.060 5 T HN 0.588 nan 8.240 nan 0.000 0.513 6 Q N 2.519 122.286 119.800 -0.054 0.000 2.651 6 Q HA 0.392 4.732 4.340 -0.001 0.000 0.224 6 Q C -0.390 175.528 176.000 -0.137 0.000 1.094 6 Q CA -0.038 55.713 55.803 -0.086 0.000 1.018 6 Q CB 0.587 29.266 28.738 -0.098 0.000 1.292 6 Q HN 0.947 nan 8.270 nan 0.000 0.588 7 S N -0.454 115.218 115.700 -0.047 0.000 2.744 7 S HA 0.363 4.833 4.470 -0.001 0.000 0.310 7 S C -3.139 171.471 174.600 0.017 0.000 0.896 7 S CA -0.945 57.230 58.200 -0.043 0.000 0.807 7 S CB 1.040 64.222 63.200 -0.030 0.000 1.007 7 S HN 0.663 nan 8.310 nan 0.000 0.483 8 P HA 0.464 nan 4.420 nan 0.000 0.283 8 P C 0.968 178.237 177.300 -0.051 0.000 1.271 8 P CA -0.497 62.584 63.100 -0.032 0.000 0.841 8 P CB 1.757 33.447 31.700 -0.016 0.000 1.122 9 S N 0.361 116.016 115.700 -0.075 0.000 2.383 9 S HA -0.129 4.340 4.470 -0.001 0.000 0.229 9 S C 1.622 176.192 174.600 -0.050 0.000 1.030 9 S CA 2.239 60.389 58.200 -0.084 0.000 1.002 9 S CB -0.430 62.720 63.200 -0.082 0.000 0.829 9 S HN 0.599 nan 8.310 nan 0.000 0.467 10 S N -0.494 115.190 115.700 -0.027 0.000 2.784 10 S HA 0.230 4.700 4.470 -0.001 0.000 0.266 10 S C 1.190 175.795 174.600 0.008 0.000 1.079 10 S CA 0.568 58.762 58.200 -0.010 0.000 0.989 10 S CB -0.618 62.582 63.200 0.000 0.000 0.926 10 S HN 0.808 nan 8.310 nan 0.000 0.497 11 L N 1.894 123.122 121.223 0.008 0.000 3.431 11 L HA -0.301 4.038 4.340 -0.001 0.000 0.056 11 L C 0.239 177.132 176.870 0.038 0.000 4.413 11 L CA 2.932 57.781 54.840 0.016 0.000 0.544 11 L CB -3.411 38.650 42.059 0.003 0.000 3.531 11 L HN 1.596 nan 8.230 nan 0.000 0.663 12 S N 0.757 116.488 115.700 0.051 0.000 3.410 12 S HA 0.359 4.828 4.470 -0.001 0.000 0.855 12 S C -0.250 174.426 174.600 0.127 0.000 1.132 12 S CA 1.301 59.568 58.200 0.112 0.000 1.064 12 S CB -1.785 61.488 63.200 0.121 0.000 0.893 12 S HN 2.657 nan 8.310 nan 0.000 0.279 13 A N 3.451 126.394 122.820 0.206 0.000 2.599 13 A HA 0.788 5.107 4.320 -0.001 0.000 0.294 13 A C 0.314 178.074 177.584 0.292 0.000 1.055 13 A CA -0.310 51.834 52.037 0.180 0.000 0.683 13 A CB 0.340 19.386 19.000 0.076 0.000 1.278 13 A HN 2.505 nan 8.150 nan 0.000 0.412 14 S N 1.412 117.229 115.700 0.195 0.000 2.536 14 S HA 0.227 4.697 4.470 -0.001 0.000 0.294 14 S C 0.597 175.355 174.600 0.263 0.000 1.289 14 S CA -0.043 58.267 58.200 0.182 0.000 1.035 14 S CB -0.041 63.216 63.200 0.095 0.000 0.783 14 S HN 2.031 nan 8.310 nan 0.000 0.497 15 L N 1.733 123.105 121.223 0.248 0.000 2.380 15 L HA 0.571 4.911 4.340 -0.001 0.000 0.273 15 L C 1.147 178.093 176.870 0.126 0.000 1.138 15 L CA 1.531 56.534 54.840 0.272 0.000 0.832 15 L CB -0.270 41.911 42.059 0.204 0.000 1.124 15 L HN 1.306 nan 8.230 nan 0.000 0.454 16 G N 3.392 112.245 108.800 0.088 0.000 2.234 16 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.235 16 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.235 16 G C 0.275 175.168 174.900 -0.011 0.000 0.997 16 G CA 0.382 45.496 45.100 0.023 0.000 0.623 16 G HN 1.079 nan 8.290 nan 0.000 0.514 17 E N 1.494 121.694 120.200 -0.000 0.000 2.324 17 E HA 0.431 4.781 4.350 -0.001 0.000 0.271 17 E C 0.908 177.464 176.600 -0.075 0.000 1.028 17 E CA -0.446 55.938 56.400 -0.026 0.000 0.890 17 E CB 0.309 30.008 29.700 -0.001 0.000 1.004 17 E HN 0.680 nan 8.360 nan 0.000 0.431 18 R N 2.484 122.933 120.500 -0.086 0.000 2.537 18 R HA 0.258 4.598 4.340 -0.001 0.000 0.280 18 R C -0.517 175.710 176.300 -0.121 0.000 1.058 18 R CA -0.336 55.690 56.100 -0.123 0.000 1.057 18 R CB 0.782 31.016 30.300 -0.110 0.000 0.973 18 R HN 0.351 nan 8.270 nan 0.000 0.438 19 V N -0.761 119.058 119.914 -0.159 0.000 3.160 19 V HA 0.728 4.847 4.120 -0.001 0.000 0.310 19 V C -0.655 175.342 176.094 -0.161 0.000 1.181 19 V CA -1.073 61.142 62.300 -0.141 0.000 1.047 19 V CB 2.350 34.085 31.823 -0.147 0.000 1.068 19 V HN 0.799 nan 8.190 nan 0.000 0.441 20 S N 1.330 116.954 115.700 -0.127 0.000 2.736 20 S HA 0.713 5.182 4.470 -0.001 0.000 0.285 20 S C -0.839 173.704 174.600 -0.094 0.000 1.163 20 S CA -0.469 57.648 58.200 -0.138 0.000 1.025 20 S CB 1.125 64.255 63.200 -0.117 0.000 1.030 20 S HN 0.686 nan 8.310 nan 0.000 0.486 21 L N 2.734 123.882 121.223 -0.124 0.000 2.334 21 L HA 0.687 5.027 4.340 -0.001 0.000 0.277 21 L C 0.558 177.475 176.870 0.079 0.000 1.075 21 L CA -0.383 54.459 54.840 0.003 0.000 0.804 21 L CB 1.634 43.734 42.059 0.069 0.000 1.174 21 L HN 0.597 nan 8.230 nan 0.000 0.438 22 T N 1.322 116.008 114.554 0.220 0.000 2.841 22 T HA 0.338 4.688 4.350 -0.001 0.000 0.285 22 T C -0.992 173.924 174.700 0.360 0.000 0.991 22 T CA -0.507 61.774 62.100 0.301 0.000 0.966 22 T CB 1.199 70.160 68.868 0.155 0.000 0.962 22 T HN 0.621 nan 8.240 nan 0.000 0.438 23 c N 5.310 124.192 118.600 0.471 0.000 2.273 23 c HA 0.784 5.354 4.570 -0.001 0.000 0.328 23 c C 0.276 174.514 174.090 0.247 0.000 1.275 23 c CA -0.663 55.801 56.329 0.225 0.000 1.704 23 c CB -0.408 42.083 42.510 -0.032 0.000 2.326 23 c HN 1.063 nan 8.230 nan 0.000 0.517 24 R N 3.987 124.588 120.500 0.169 0.000 2.428 24 R HA 0.679 5.018 4.340 -0.001 0.000 0.294 24 R C 0.360 176.746 176.300 0.143 0.000 1.000 24 R CA 0.089 56.298 56.100 0.182 0.000 0.960 24 R CB 1.002 31.383 30.300 0.134 0.000 1.076 24 R HN 0.873 nan 8.270 nan 0.000 0.475 25 A N 2.243 125.163 122.820 0.167 0.000 2.339 25 A HA 0.267 4.587 4.320 -0.001 0.000 0.272 25 A C 0.150 177.788 177.584 0.091 0.000 1.182 25 A CA 0.213 52.309 52.037 0.098 0.000 0.819 25 A CB -0.033 19.053 19.000 0.142 0.000 1.115 25 A HN 0.747 nan 8.150 nan 0.000 0.512 26 S N -2.672 113.070 115.700 0.070 0.000 2.788 26 S HA 0.285 4.754 4.470 -0.001 0.000 0.291 26 S C 0.855 175.491 174.600 0.061 0.000 1.061 26 S CA -0.191 58.054 58.200 0.075 0.000 0.923 26 S CB 0.921 64.162 63.200 0.068 0.000 1.339 26 S HN 0.659 nan 8.310 nan 0.000 0.591 27 Q N 0.599 120.428 119.800 0.047 0.000 2.547 27 Q HA 0.001 4.341 4.340 -0.001 0.000 0.217 27 Q C -0.739 175.280 176.000 0.031 0.000 0.978 27 Q CA 0.822 56.647 55.803 0.037 0.000 0.962 27 Q CB -0.136 28.617 28.738 0.025 0.000 0.990 27 Q HN 0.410 nan 8.270 nan 0.000 0.538 28 D N -0.463 119.957 120.400 0.034 0.000 2.592 28 D HA 0.277 4.917 4.640 -0.001 0.000 0.263 28 D C -0.956 175.372 176.300 0.046 0.000 1.132 28 D CA -0.692 53.325 54.000 0.029 0.000 0.996 28 D CB 1.438 42.243 40.800 0.009 0.000 1.442 28 D HN 0.105 nan 8.370 nan 0.000 0.486 29 I N 1.044 121.644 120.570 0.050 0.000 2.306 29 I HA 0.306 4.476 4.170 -0.001 0.000 0.288 29 I C 1.265 177.417 176.117 0.057 0.000 1.036 29 I CA -0.212 61.140 61.300 0.086 0.000 1.221 29 I CB 0.696 38.755 38.000 0.098 0.000 1.385 29 I HN 0.491 nan 8.210 nan 0.000 0.472 30 G N 4.927 113.728 108.800 0.001 0.000 2.877 30 G HA2 0.017 3.977 3.960 -0.001 0.000 0.211 30 G HA3 0.017 3.977 3.960 -0.001 0.000 0.211 30 G C 1.087 175.999 174.900 0.020 0.000 1.367 30 G CA 1.346 46.390 45.100 -0.093 0.000 0.807 30 G HN 1.321 nan 8.290 nan 0.000 0.666 31 G N -0.425 108.443 108.800 0.113 0.000 2.397 31 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.211 31 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.211 31 G C 0.359 175.373 174.900 0.189 0.000 1.077 31 G CA 0.703 45.917 45.100 0.189 0.000 0.649 31 G HN 1.457 nan 8.290 nan 0.000 0.511 32 N N 0.566 119.339 118.700 0.122 0.000 2.722 32 N HA 0.394 5.133 4.740 -0.001 0.000 0.242 32 N C -0.649 174.980 175.510 0.198 0.000 1.398 32 N CA -0.518 52.619 53.050 0.145 0.000 0.755 32 N CB 1.615 40.184 38.487 0.136 0.000 1.268 32 N HN 0.537 nan 8.380 nan 0.000 0.522 33 L N 1.644 122.949 121.223 0.137 0.000 2.325 33 L HA 0.536 4.875 4.340 -0.001 0.000 0.279 33 L C -1.025 176.038 176.870 0.321 0.000 1.054 33 L CA -0.451 54.487 54.840 0.164 0.000 0.804 33 L CB 0.987 42.934 42.059 -0.187 0.000 1.200 33 L HN 0.347 nan 8.230 nan 0.000 0.436 34 Y N 2.547 122.831 120.300 -0.027 0.000 2.419 34 Y HA 0.302 4.852 4.550 -0.001 0.000 0.328 34 Y C -0.884 174.978 175.900 -0.063 0.000 1.162 34 Y CA -1.102 57.043 58.100 0.075 0.000 1.174 34 Y CB 1.473 39.996 38.460 0.104 0.000 1.228 34 Y HN 0.578 nan 8.280 nan 0.000 0.473 35 W N 3.077 124.525 121.300 0.246 0.000 2.532 35 W HA 0.649 5.309 4.660 -0.000 0.000 0.321 35 W C -1.446 175.168 176.519 0.158 0.000 1.037 35 W CA -0.486 56.960 57.345 0.167 0.000 1.220 35 W CB 1.303 30.820 29.460 0.095 0.000 1.361 35 W HN 0.208 nan 8.180 nan 0.000 0.468 36 L N 2.726 124.185 121.223 0.394 0.000 2.346 36 L HA 0.478 4.818 4.340 -0.001 0.000 0.276 36 L C -0.063 177.076 176.870 0.448 0.000 1.006 36 L CA -1.051 53.986 54.840 0.328 0.000 0.817 36 L CB 1.771 43.971 42.059 0.236 0.000 1.272 36 L HN 0.359 nan 8.230 nan 0.000 0.421 37 Q N 2.501 122.533 119.800 0.386 0.000 2.307 37 Q HA 0.300 4.640 4.340 -0.001 0.000 0.262 37 Q C -0.333 175.803 176.000 0.226 0.000 0.961 37 Q CA -0.443 55.650 55.803 0.484 0.000 0.882 37 Q CB 2.175 31.219 28.738 0.509 0.000 1.264 37 Q HN 0.688 nan 8.270 nan 0.000 0.446 38 Q N 3.176 123.056 119.800 0.133 0.000 2.823 38 Q HA 0.561 4.901 4.340 -0.001 0.000 0.426 38 Q C -0.582 175.448 176.000 0.050 0.000 1.118 38 Q CA 0.807 56.678 55.803 0.113 0.000 0.461 38 Q CB 0.385 29.228 28.738 0.175 0.000 5.137 38 Q HN 0.846 nan 8.270 nan 0.000 0.311 39 G N -0.721 108.093 108.800 0.024 0.000 2.351 39 G HA2 0.143 4.103 3.960 -0.001 0.000 0.296 39 G HA3 0.143 4.103 3.960 -0.001 0.000 0.296 39 G C -2.668 172.241 174.900 0.014 0.000 1.685 39 G CA -0.343 44.769 45.100 0.019 0.000 0.936 39 G HN 0.383 nan 8.290 nan 0.000 0.714 40 P HA 0.037 nan 4.420 nan 0.000 0.234 40 P C 0.667 177.971 177.300 0.007 0.000 1.167 40 P CA 1.091 64.195 63.100 0.007 0.000 0.763 40 P CB 0.447 32.152 31.700 0.009 0.000 0.835 41 D N -1.118 119.288 120.400 0.011 0.000 2.348 41 D HA 0.096 4.736 4.640 -0.001 0.000 0.211 41 D C 1.686 177.989 176.300 0.005 0.000 0.998 41 D CA 1.154 55.159 54.000 0.009 0.000 0.873 41 D CB -0.132 40.675 40.800 0.013 0.000 0.925 41 D HN 0.170 nan 8.370 nan 0.000 0.524 42 G N -0.335 108.469 108.800 0.008 0.000 2.490 42 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.214 42 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.214 42 G C 0.653 175.555 174.900 0.004 0.000 1.151 42 G CA 0.398 45.500 45.100 0.002 0.000 0.684 42 G HN 0.588 nan 8.290 nan 0.000 0.518 43 T N 0.596 115.153 114.554 0.007 0.000 2.898 43 T HA 0.359 4.709 4.350 -0.001 0.000 0.331 43 T C 0.493 175.205 174.700 0.020 0.000 1.085 43 T CA 0.811 62.916 62.100 0.008 0.000 1.129 43 T CB 1.012 69.888 68.868 0.013 0.000 1.054 43 T HN 1.749 nan 8.240 nan 0.000 0.540 44 I N -1.824 118.757 120.570 0.018 0.000 2.512 44 I HA 0.709 4.878 4.170 -0.001 0.000 0.287 44 I C -1.041 175.102 176.117 0.043 0.000 1.069 44 I CA -1.459 59.865 61.300 0.039 0.000 1.056 44 I CB 1.966 39.981 38.000 0.025 0.000 1.229 44 I HN 0.465 nan 8.210 nan 0.000 0.429 45 K N 4.772 125.211 120.400 0.065 0.000 2.156 45 K HA 0.526 4.846 4.320 -0.001 0.000 0.254 45 K C -0.465 176.187 176.600 0.087 0.000 0.950 45 K CA -0.856 55.465 56.287 0.057 0.000 0.849 45 K CB 1.508 34.030 32.500 0.036 0.000 1.100 45 K HN 0.468 nan 8.250 nan 0.000 0.434 46 R N 3.094 123.645 120.500 0.086 0.000 2.220 46 R HA 0.096 4.435 4.340 -0.001 0.000 0.340 46 R C 0.338 176.706 176.300 0.114 0.000 1.076 46 R CA -0.209 55.974 56.100 0.139 0.000 0.920 46 R CB 0.365 30.763 30.300 0.163 0.000 1.062 46 R HN 0.574 nan 8.270 nan 0.000 0.469 47 L N 5.552 126.842 121.223 0.112 0.000 1.988 47 L HA 0.059 4.399 4.340 -0.001 0.000 0.207 47 L C 1.063 177.951 176.870 0.030 0.000 1.071 47 L CA 1.686 56.513 54.840 -0.021 0.000 0.744 47 L CB -0.355 41.639 42.059 -0.108 0.000 0.893 47 L HN 0.631 nan 8.230 nan 0.000 0.433 48 I N -4.114 116.547 120.570 0.151 0.000 3.093 48 I HA 0.303 4.473 4.170 -0.001 0.000 0.308 48 I C -0.862 175.382 176.117 0.212 0.000 1.303 48 I CA -0.868 60.493 61.300 0.102 0.000 0.975 48 I CB 1.600 39.581 38.000 -0.032 0.000 1.286 48 I HN 0.222 nan 8.210 nan 0.000 0.459 49 Y N 1.965 122.273 120.300 0.015 0.000 3.224 49 Y HA 0.837 5.387 4.550 -0.001 0.000 0.301 49 Y C 1.274 177.124 175.900 -0.083 0.000 1.663 49 Y CA -0.506 57.493 58.100 -0.167 0.000 0.995 49 Y CB -0.463 37.747 38.460 -0.417 0.000 1.381 49 Y HN 1.123 nan 8.280 nan 0.000 0.643 50 A N -0.059 122.790 122.820 0.049 0.000 2.822 50 A HA -0.308 4.011 4.320 -0.001 0.000 0.279 50 A C 1.590 179.210 177.584 0.059 0.000 1.356 50 A CA 3.800 55.863 52.037 0.042 0.000 0.961 50 A CB -2.742 16.228 19.000 -0.051 0.000 0.977 50 A HN 2.497 nan 8.150 nan 0.000 0.650 51 T N -6.765 107.872 114.554 0.139 0.000 10.012 51 T HA -0.307 4.043 4.350 -0.001 0.000 0.364 51 T C 1.760 176.577 174.700 0.195 0.000 1.801 51 T CA 3.118 65.397 62.100 0.298 0.000 2.812 51 T CB -2.303 66.808 68.868 0.405 0.000 2.543 51 T HN 2.666 nan 8.240 nan 0.000 1.030 52 S N -0.449 115.268 115.700 0.028 0.000 2.699 52 S HA 0.405 4.875 4.470 -0.001 0.000 0.277 52 S C 0.548 175.051 174.600 -0.160 0.000 1.062 52 S CA 1.017 59.187 58.200 -0.050 0.000 1.116 52 S CB 0.575 63.751 63.200 -0.041 0.000 0.977 52 S HN 1.439 nan 8.310 nan 0.000 0.498 53 S N 2.810 118.342 115.700 -0.280 0.000 2.506 53 S HA 0.332 4.802 4.470 -0.001 0.000 0.291 53 S C 0.025 174.237 174.600 -0.646 0.000 1.230 53 S CA -0.571 57.349 58.200 -0.466 0.000 1.107 53 S CB -0.712 62.131 63.200 -0.596 0.000 0.942 53 S HN 0.550 nan 8.310 nan 0.000 0.502 54 L N 4.178 125.201 121.223 -0.332 0.000 2.464 54 L HA 0.413 4.753 4.340 -0.001 0.000 0.264 54 L C 0.056 176.855 176.870 -0.119 0.000 1.199 54 L CA -0.392 54.327 54.840 -0.202 0.000 0.818 54 L CB 0.789 42.796 42.059 -0.087 0.000 1.102 54 L HN 0.599 nan 8.230 nan 0.000 0.473 55 D N 4.309 124.718 120.400 0.015 0.000 2.232 55 D HA 0.324 4.963 4.640 -0.001 0.000 0.242 55 D C -2.329 174.011 176.300 0.067 0.000 1.093 55 D CA -1.531 52.558 54.000 0.149 0.000 0.845 55 D CB 1.097 42.012 40.800 0.191 0.000 1.124 55 D HN 0.245 nan 8.370 nan 0.000 0.467 56 P HA 0.045 nan 4.420 nan 0.000 0.260 56 P C 0.715 178.031 177.300 0.026 0.000 1.172 56 P CA 0.572 63.698 63.100 0.044 0.000 0.760 56 P CB 1.013 32.741 31.700 0.048 0.000 0.773 57 G N 2.044 110.853 108.800 0.015 0.000 2.905 57 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.199 57 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.199 57 G C -0.075 174.820 174.900 -0.008 0.000 1.370 57 G CA -0.047 45.057 45.100 0.006 0.000 0.966 57 G HN 0.544 nan 8.290 nan 0.000 0.522 58 V N 4.125 124.013 119.914 -0.042 0.000 3.061 58 V HA 0.401 4.521 4.120 -0.001 0.000 0.306 58 V C -1.119 174.988 176.094 0.020 0.000 1.118 58 V CA 0.368 62.609 62.300 -0.097 0.000 1.231 58 V CB 0.601 32.317 31.823 -0.178 0.000 0.956 58 V HN 0.547 nan 8.190 nan 0.000 0.499 59 P HA 0.329 nan 4.420 nan 0.000 0.288 59 P C 0.335 177.725 177.300 0.150 0.000 1.297 59 P CA -1.053 62.136 63.100 0.149 0.000 0.864 59 P CB 1.050 32.856 31.700 0.177 0.000 1.237 60 K N 0.772 121.215 120.400 0.072 0.000 2.160 60 K HA -0.205 4.115 4.320 -0.001 0.000 0.206 60 K C 1.944 178.544 176.600 -0.000 0.000 1.047 60 K CA 1.266 57.569 56.287 0.027 0.000 0.930 60 K CB -0.204 32.298 32.500 0.003 0.000 0.720 60 K HN 0.163 nan 8.250 nan 0.000 0.450 61 R N 0.034 120.532 120.500 -0.002 0.000 2.133 61 R HA -0.131 4.208 4.340 -0.001 0.000 0.247 61 R C -0.222 175.877 176.300 -0.336 0.000 1.151 61 R CA 1.138 57.143 56.100 -0.158 0.000 0.971 61 R CB -0.237 29.972 30.300 -0.151 0.000 0.866 61 R HN 0.124 nan 8.270 nan 0.000 0.447 62 F N 0.322 120.205 119.950 -0.111 0.000 2.404 62 F HA 0.146 4.673 4.527 -0.000 0.000 0.358 62 F C 1.034 176.737 175.800 -0.162 0.000 1.120 62 F CA -0.430 57.475 58.000 -0.159 0.000 1.144 62 F CB 1.717 40.621 39.000 -0.160 0.000 1.133 62 F HN -0.061 nan 8.300 nan 0.000 0.495 63 S N 1.495 117.132 115.700 -0.105 0.000 3.798 63 S HA 0.782 5.252 4.470 -0.001 0.000 0.185 63 S C 0.346 174.851 174.600 -0.158 0.000 0.882 63 S CA -0.222 57.903 58.200 -0.124 0.000 1.488 63 S CB -0.206 62.900 63.200 -0.157 0.000 0.639 63 S HN 1.074 nan 8.310 nan 0.000 0.687 64 G N 0.474 109.149 108.800 -0.208 0.000 3.409 64 G HA2 0.213 4.173 3.960 -0.001 0.000 0.686 64 G HA3 0.213 4.173 3.960 -0.001 0.000 0.686 64 G C -0.446 174.362 174.900 -0.154 0.000 1.017 64 G CA 0.025 44.964 45.100 -0.268 0.000 0.854 64 G HN 0.788 nan 8.290 nan 0.000 0.508 65 S N 1.312 116.943 115.700 -0.114 0.000 3.629 65 S HA 0.928 5.397 4.470 -0.001 0.000 0.319 65 S C -0.375 174.201 174.600 -0.041 0.000 1.149 65 S CA 0.724 58.890 58.200 -0.057 0.000 1.099 65 S CB 1.550 64.706 63.200 -0.074 0.000 1.433 65 S HN 2.162 nan 8.310 nan 0.000 0.736 66 R N 0.689 121.124 120.500 -0.108 0.000 2.774 66 R HA 0.523 4.862 4.340 -0.001 0.000 0.279 66 R C -2.122 174.046 176.300 -0.220 0.000 1.022 66 R CA -0.162 55.815 56.100 -0.205 0.000 0.855 66 R CB 0.527 30.506 30.300 -0.534 0.000 1.279 66 R HN 0.823 nan 8.270 nan 0.000 0.485 67 S N 0.171 115.739 115.700 -0.220 0.000 2.571 67 S HA 0.608 5.077 4.470 -0.001 0.000 0.284 67 S C 0.710 175.222 174.600 -0.146 0.000 1.128 67 S CA 0.935 59.045 58.200 -0.150 0.000 0.970 67 S CB 1.248 64.401 63.200 -0.079 0.000 1.039 67 S HN 1.612 nan 8.310 nan 0.000 0.485 68 G N 4.003 112.736 108.800 -0.110 0.000 2.774 68 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.342 68 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.342 68 G C 0.789 175.668 174.900 -0.035 0.000 1.185 68 G CA 1.303 46.374 45.100 -0.049 0.000 0.956 68 G HN 2.110 nan 8.290 nan 0.000 0.561 69 S N 0.486 116.213 115.700 0.046 0.000 2.754 69 S HA 0.468 4.938 4.470 -0.001 0.000 0.247 69 S C -0.627 174.130 174.600 0.262 0.000 1.031 69 S CA 0.526 58.861 58.200 0.225 0.000 1.014 69 S CB 0.730 64.048 63.200 0.196 0.000 0.918 69 S HN 0.482 nan 8.310 nan 0.000 0.519 70 D N 2.195 122.642 120.400 0.079 0.000 2.485 70 D HA 0.309 4.948 4.640 -0.001 0.000 0.256 70 D C -0.579 175.771 176.300 0.083 0.000 1.141 70 D CA -0.395 53.684 54.000 0.132 0.000 0.942 70 D CB -0.030 40.808 40.800 0.063 0.000 1.003 70 D HN 0.376 nan 8.370 nan 0.000 0.507 71 Y N 0.916 121.316 120.300 0.167 0.000 2.299 71 Y HA 0.373 4.923 4.550 -0.001 0.000 0.335 71 Y C 1.058 177.170 175.900 0.352 0.000 1.287 71 Y CA -0.222 58.030 58.100 0.253 0.000 1.424 71 Y CB 1.013 39.654 38.460 0.302 0.000 1.326 71 Y HN 0.122 nan 8.280 nan 0.000 0.567 72 S N 1.494 117.457 115.700 0.439 0.000 2.482 72 S HA 0.212 4.682 4.470 -0.001 0.000 0.295 72 S C -1.280 173.059 174.600 -0.436 0.000 1.038 72 S CA -0.951 57.327 58.200 0.130 0.000 0.968 72 S CB -0.297 62.940 63.200 0.061 0.000 1.182 72 S HN 0.778 nan 8.310 nan 0.000 0.441 73 L N 2.573 122.970 121.223 -1.378 0.000 2.439 73 L HA 0.786 5.126 4.340 -0.001 0.000 0.269 73 L C -0.066 176.411 176.870 -0.655 0.000 1.179 73 L CA 0.448 54.532 54.840 -1.260 0.000 0.828 73 L CB 1.288 42.236 42.059 -1.852 0.000 1.106 73 L HN 0.905 nan 8.230 nan 0.000 0.467 74 T N 5.379 119.663 114.554 -0.450 0.000 3.031 74 T HA 0.416 4.766 4.350 -0.001 0.000 0.305 74 T C -0.534 173.950 174.700 -0.360 0.000 0.985 74 T CA -0.801 61.096 62.100 -0.338 0.000 1.008 74 T CB 0.542 69.261 68.868 -0.249 0.000 1.005 74 T HN 0.467 nan 8.240 nan 0.000 0.444 75 I N 5.102 125.429 120.570 -0.405 0.000 2.436 75 I HA 0.174 4.343 4.170 -0.001 0.000 0.289 75 I C 1.761 177.658 176.117 -0.367 0.000 1.083 75 I CA 0.002 60.985 61.300 -0.528 0.000 1.372 75 I CB 0.376 38.045 38.000 -0.552 0.000 1.408 75 I HN 0.734 nan 8.210 nan 0.000 0.516 76 S N 4.479 119.968 115.700 -0.352 0.000 2.359 76 S HA -0.163 4.307 4.470 -0.001 0.000 0.224 76 S C 1.548 176.035 174.600 -0.190 0.000 1.035 76 S CA 1.808 59.872 58.200 -0.228 0.000 1.018 76 S CB -0.047 63.039 63.200 -0.191 0.000 0.876 76 S HN 0.886 nan 8.310 nan 0.000 0.448 77 S N -0.144 115.429 115.700 -0.212 0.000 3.290 77 S HA 0.687 5.157 4.470 -0.001 0.000 0.176 77 S C -0.200 174.303 174.600 -0.162 0.000 0.815 77 S CA -0.543 57.569 58.200 -0.146 0.000 1.075 77 S CB 0.317 63.455 63.200 -0.102 0.000 0.879 77 S HN 0.307 nan 8.310 nan 0.000 0.795 78 L N 0.153 121.293 121.223 -0.139 0.000 4.283 78 L HA 0.264 4.604 4.340 -0.001 0.000 0.228 78 L C -1.929 174.956 176.870 0.026 0.000 1.034 78 L CA -0.232 54.538 54.840 -0.117 0.000 0.996 78 L CB 1.541 43.540 42.059 -0.100 0.000 1.535 78 L HN 0.660 nan 8.230 nan 0.000 0.384 79 K N 1.387 121.855 120.400 0.112 0.000 3.439 79 K HA 0.188 4.507 4.320 -0.001 0.000 0.170 79 K C 0.610 177.364 176.600 0.257 0.000 1.035 79 K CA 0.706 57.093 56.287 0.166 0.000 0.794 79 K CB 1.058 33.615 32.500 0.097 0.000 0.795 79 K HN 0.821 nan 8.250 nan 0.000 0.519 80 S N 0.353 116.324 115.700 0.452 0.000 4.024 80 S HA -0.428 4.042 4.470 -0.001 0.000 0.420 80 S C 1.418 176.247 174.600 0.381 0.000 1.771 80 S CA 2.335 60.729 58.200 0.323 0.000 4.062 80 S CB -1.281 61.976 63.200 0.096 0.000 0.800 80 S HN 0.660 nan 8.310 nan 0.000 0.459 81 E N 2.022 122.363 120.200 0.235 0.000 2.393 81 E HA -0.096 4.253 4.350 -0.001 0.000 0.201 81 E C 1.010 177.766 176.600 0.260 0.000 1.025 81 E CA 1.196 57.717 56.400 0.201 0.000 0.856 81 E CB -0.564 29.227 29.700 0.152 0.000 0.771 81 E HN 0.752 nan 8.360 nan 0.000 0.526 82 D N 0.162 120.750 120.400 0.312 0.000 2.349 82 D HA 0.019 4.658 4.640 -0.001 0.000 0.215 82 D C -0.385 176.041 176.300 0.211 0.000 1.016 82 D CA 0.249 54.427 54.000 0.296 0.000 0.870 82 D CB -0.006 40.880 40.800 0.143 0.000 0.917 82 D HN 0.122 nan 8.370 nan 0.000 0.524 83 F N 1.354 121.370 119.950 0.109 0.000 2.464 83 F HA 0.235 4.761 4.527 -0.001 0.000 0.353 83 F C 0.472 176.249 175.800 -0.039 0.000 1.191 83 F CA -0.212 57.814 58.000 0.044 0.000 1.147 83 F CB 0.225 39.239 39.000 0.023 0.000 1.294 83 F HN -0.373 nan 8.300 nan 0.000 0.583 84 V N 0.868 120.728 119.914 -0.089 0.000 3.258 84 V HA 0.251 4.371 4.120 -0.001 0.000 0.299 84 V C -1.196 174.533 176.094 -0.609 0.000 1.376 84 V CA -1.519 60.616 62.300 -0.274 0.000 1.063 84 V CB 2.498 34.152 31.823 -0.283 0.000 1.103 84 V HN 0.367 nan 8.190 nan 0.000 0.451 85 D N 0.522 120.646 120.400 -0.460 0.000 2.345 85 D HA 0.486 5.126 4.640 -0.001 0.000 0.247 85 D C -1.117 174.770 176.300 -0.688 0.000 1.108 85 D CA 0.137 53.835 54.000 -0.504 0.000 0.894 85 D CB 0.386 40.981 40.800 -0.342 0.000 1.203 85 D HN 0.468 nan 8.370 nan 0.000 0.430 86 Y N 0.235 120.399 120.300 -0.227 0.000 2.393 86 Y HA 0.454 5.003 4.550 -0.001 0.000 0.341 86 Y C -0.660 175.111 175.900 -0.215 0.000 0.988 86 Y CA -1.120 56.947 58.100 -0.055 0.000 1.078 86 Y CB 1.472 40.021 38.460 0.150 0.000 1.203 86 Y HN 0.281 nan 8.280 nan 0.000 0.453 87 Y N 0.715 121.178 120.300 0.272 0.000 2.446 87 Y HA 0.439 4.989 4.550 -0.001 0.000 0.345 87 Y C -0.142 175.713 175.900 -0.075 0.000 0.984 87 Y CA -1.493 56.647 58.100 0.066 0.000 1.058 87 Y CB 1.649 40.103 38.460 -0.010 0.000 1.220 87 Y HN 0.712 nan 8.280 nan 0.000 0.455 88 c N 1.979 120.457 118.600 -0.203 0.000 2.878 88 c HA 0.568 5.138 4.570 -0.001 0.000 0.313 88 c C -0.312 173.558 174.090 -0.366 0.000 1.397 88 c CA -1.167 54.772 56.329 -0.650 0.000 1.636 88 c CB -1.929 39.694 42.510 -1.479 0.000 2.075 88 c HN 0.745 nan 8.230 nan 0.000 0.518 89 L N 3.178 124.282 121.223 -0.199 0.000 2.515 89 L HA 0.146 4.485 4.340 -0.001 0.000 0.281 89 L C 1.029 177.800 176.870 -0.165 0.000 1.131 89 L CA 0.690 55.429 54.840 -0.168 0.000 0.905 89 L CB 0.244 42.204 42.059 -0.164 0.000 1.246 89 L HN 0.692 nan 8.230 nan 0.000 0.463 90 Q N 3.875 123.610 119.800 -0.108 0.000 2.392 90 Q HA -0.021 4.318 4.340 -0.001 0.000 0.262 90 Q C -1.744 174.280 176.000 0.039 0.000 1.003 90 Q CA 0.156 55.939 55.803 -0.033 0.000 0.888 90 Q CB 1.042 29.736 28.738 -0.072 0.000 1.260 90 Q HN 0.490 nan 8.270 nan 0.000 0.435 91 Y N 1.855 122.110 120.300 -0.074 0.000 2.344 91 Y HA 0.247 4.797 4.550 -0.001 0.000 0.328 91 Y C -0.310 175.632 175.900 0.070 0.000 1.067 91 Y CA -0.100 57.949 58.100 -0.085 0.000 1.247 91 Y CB 1.272 39.537 38.460 -0.324 0.000 1.113 91 Y HN 0.692 nan 8.280 nan 0.000 0.465 92 S N 1.724 117.280 115.700 -0.239 0.000 3.029 92 S HA 0.296 4.766 4.470 -0.001 0.000 0.244 92 S C 0.144 174.613 174.600 -0.218 0.000 0.814 92 S CA 0.528 58.634 58.200 -0.157 0.000 1.148 92 S CB -0.568 62.612 63.200 -0.032 0.000 1.253 92 S HN 1.022 nan 8.310 nan 0.000 0.555 93 S N -0.235 115.235 115.700 -0.384 0.000 5.944 93 S HA 0.157 4.626 4.470 -0.001 0.000 0.077 93 S C -0.237 174.185 174.600 -0.296 0.000 1.175 93 S CA 0.465 58.502 58.200 -0.272 0.000 1.315 93 S CB -0.572 62.539 63.200 -0.148 0.000 1.413 93 S HN 0.778 nan 8.310 nan 0.000 0.458 94 S N 3.486 119.025 115.700 -0.269 0.000 2.548 94 S HA 0.561 5.030 4.470 -0.001 0.000 0.168 94 S C -2.635 171.936 174.600 -0.048 0.000 1.068 94 S CA -0.295 57.812 58.200 -0.155 0.000 1.129 94 S CB 1.763 64.901 63.200 -0.103 0.000 1.435 94 S HN 0.638 nan 8.310 nan 0.000 0.410 95 P HA -0.210 nan 4.420 nan 0.000 0.299 95 P C -0.120 177.331 177.300 0.252 0.000 1.967 95 P CA 0.760 64.000 63.100 0.233 0.000 1.762 95 P CB 0.009 31.913 31.700 0.339 0.000 0.249 96 W N -4.664 116.618 121.300 -0.030 0.000 3.079 96 W HA -0.006 4.654 4.660 -0.001 0.000 0.320 96 W C 0.621 177.097 176.519 -0.070 0.000 0.108 96 W CA 0.914 58.217 57.345 -0.070 0.000 0.459 96 W CB -1.572 27.836 29.460 -0.087 0.000 2.858 96 W HN 0.922 nan 8.180 nan 0.000 0.416 97 T N -0.083 114.219 114.554 -0.419 0.000 2.385 97 T HA 0.744 5.094 4.350 -0.001 0.000 0.173 97 T C -1.153 173.270 174.700 -0.461 0.000 0.742 97 T CA 0.899 62.813 62.100 -0.309 0.000 1.258 97 T CB 0.111 68.855 68.868 -0.207 0.000 2.426 97 T HN 0.795 nan 8.240 nan 0.000 0.405 98 F N -1.339 118.371 119.950 -0.400 0.000 3.826 98 F HA 0.574 5.101 4.527 -0.001 0.000 0.329 98 F C 1.042 176.785 175.800 -0.095 0.000 1.070 98 F CA 0.019 57.820 58.000 -0.332 0.000 0.835 98 F CB 0.275 39.149 39.000 -0.210 0.000 1.686 98 F HN 0.523 nan 8.300 nan 0.000 0.499 99 G N 0.651 109.744 108.800 0.488 0.000 3.124 99 G HA2 0.371 4.331 3.960 -0.001 0.000 0.212 99 G HA3 0.371 4.331 3.960 -0.001 0.000 0.212 99 G C 1.167 176.014 174.900 -0.088 0.000 1.181 99 G CA 0.775 45.997 45.100 0.202 0.000 0.803 99 G HN 1.438 nan 8.290 nan 0.000 0.529 100 G N 0.169 108.923 108.800 -0.077 0.000 3.344 100 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.370 100 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.370 100 G C 1.092 175.948 174.900 -0.072 0.000 1.646 100 G CA 1.547 46.575 45.100 -0.119 0.000 1.686 100 G HN 1.566 nan 8.290 nan 0.000 0.823 101 G N -3.268 105.435 108.800 -0.163 0.000 3.535 101 G HA2 0.571 4.530 3.960 -0.001 0.000 0.169 101 G HA3 0.571 4.530 3.960 -0.001 0.000 0.169 101 G C 0.239 175.064 174.900 -0.125 0.000 1.241 101 G CA 1.327 46.383 45.100 -0.072 0.000 1.334 101 G HN 1.995 nan 8.290 nan 0.000 0.717 102 T N -0.275 114.199 114.554 -0.133 0.000 0.545 102 T HA 0.355 4.705 4.350 -0.001 0.000 0.773 102 T C -1.413 173.269 174.700 -0.030 0.000 0.992 102 T CA 0.912 62.937 62.100 -0.125 0.000 4.074 102 T CB -0.627 68.172 68.868 -0.114 0.000 2.301 102 T HN 1.674 nan 8.240 nan 0.000 0.398 103 K N 2.719 123.136 120.400 0.029 0.000 2.642 103 K HA 0.847 5.167 4.320 -0.001 0.000 0.290 103 K C -1.595 175.202 176.600 0.329 0.000 1.006 103 K CA -1.102 55.256 56.287 0.118 0.000 0.869 103 K CB 0.075 32.618 32.500 0.071 0.000 1.499 103 K HN 0.655 nan 8.250 nan 0.000 0.403 104 L N -1.730 119.677 121.223 0.307 0.000 2.256 104 L HA 0.717 5.057 4.340 -0.001 0.000 0.261 104 L C 0.987 178.059 176.870 0.336 0.000 1.022 104 L CA -0.693 54.310 54.840 0.272 0.000 0.828 104 L CB 0.311 42.395 42.059 0.043 0.000 1.374 104 L HN 0.790 nan 8.230 nan 0.000 0.436 105 E N 0.960 121.190 120.200 0.052 0.000 3.069 105 E HA 0.421 4.770 4.350 -0.001 0.000 0.418 105 E C -0.268 176.397 176.600 0.109 0.000 0.402 105 E CA 0.427 56.904 56.400 0.128 0.000 2.494 105 E CB 0.103 29.754 29.700 -0.080 0.000 2.058 105 E HN 0.634 nan 8.360 nan 0.000 0.487 106 I N -0.527 120.083 120.570 0.067 0.000 2.614 106 I HA 0.164 4.333 4.170 -0.001 0.000 0.300 106 I C -0.968 175.199 176.117 0.083 0.000 1.825 106 I CA -0.169 61.194 61.300 0.104 0.000 0.951 106 I CB 1.563 39.623 38.000 0.100 0.000 1.487 106 I HN 0.549 nan 8.210 nan 0.000 0.581 107 K N 3.459 123.926 120.400 0.111 0.000 2.929 107 K HA 0.471 4.791 4.320 -0.001 0.000 0.188 107 K C 0.945 177.548 176.600 0.005 0.000 1.654 107 K CA 0.315 56.642 56.287 0.067 0.000 1.349 107 K CB 0.637 33.197 32.500 0.099 0.000 1.879 107 K HN 0.538 nan 8.250 nan 0.000 0.626 108 R N 0.511 120.974 120.500 -0.062 0.000 3.785 108 R HA -0.136 4.203 4.340 -0.001 0.000 0.476 108 R C -0.250 175.893 176.300 -0.262 0.000 0.905 108 R CA 0.706 56.639 56.100 -0.279 0.000 1.412 108 R CB -1.855 28.351 30.300 -0.157 0.000 2.077 108 R HN 0.488 nan 8.270 nan 0.000 0.504 109 A N 1.230 123.992 122.820 -0.097 0.000 2.462 109 A HA 0.245 4.565 4.320 -0.001 0.000 0.243 109 A C -0.167 177.414 177.584 -0.005 0.000 1.076 109 A CA 0.293 52.305 52.037 -0.042 0.000 0.773 109 A CB 0.376 19.386 19.000 0.016 0.000 1.010 109 A HN 0.252 nan 8.150 nan 0.000 0.493 110 D N 1.265 121.640 120.400 -0.043 0.000 2.542 110 D HA 0.551 5.191 4.640 -0.001 0.000 0.252 110 D C -0.006 176.185 176.300 -0.181 0.000 1.222 110 D CA 0.063 54.034 54.000 -0.048 0.000 0.895 110 D CB 1.720 42.427 40.800 -0.155 0.000 1.207 110 D HN 0.674 nan 8.370 nan 0.000 0.558 111 A N 2.236 124.997 122.820 -0.099 0.000 2.336 111 A HA 0.828 5.148 4.320 -0.001 0.000 0.291 111 A C -0.185 177.133 177.584 -0.443 0.000 1.266 111 A CA -0.320 51.643 52.037 -0.122 0.000 0.891 111 A CB 0.580 19.641 19.000 0.103 0.000 1.366 111 A HN 0.559 nan 8.150 nan 0.000 0.507 112 A N -0.139 122.596 122.820 -0.142 0.000 2.303 112 A HA 0.719 5.039 4.320 -0.001 0.000 0.317 112 A C -2.119 175.618 177.584 0.255 0.000 1.149 112 A CA -1.503 50.474 52.037 -0.100 0.000 0.822 112 A CB 0.218 19.208 19.000 -0.017 0.000 1.131 112 A HN 0.605 nan 8.150 nan 0.000 0.493 113 P HA 0.527 nan 4.420 nan 0.000 0.320 113 P C 0.004 177.468 177.300 0.273 0.000 1.402 113 P CA 0.133 63.497 63.100 0.440 0.000 0.873 113 P CB 0.562 32.547 31.700 0.475 0.000 2.179 114 T N -2.147 112.565 114.554 0.263 0.000 3.013 114 T HA 0.252 4.602 4.350 -0.001 0.000 0.359 114 T C -2.151 172.668 174.700 0.200 0.000 1.845 114 T CA -0.567 61.663 62.100 0.217 0.000 1.075 114 T CB 0.265 69.272 68.868 0.232 0.000 1.727 114 T HN 0.157 nan 8.240 nan 0.000 0.503 115 V N 3.264 123.268 119.914 0.150 0.000 2.305 115 V HA 0.678 4.798 4.120 -0.001 0.000 0.275 115 V C -0.208 175.958 176.094 0.120 0.000 1.020 115 V CA -0.114 62.254 62.300 0.112 0.000 0.811 115 V CB 1.205 33.081 31.823 0.088 0.000 1.031 115 V HN 0.843 nan 8.190 nan 0.000 0.439 116 S N 7.602 123.370 115.700 0.113 0.000 3.940 116 S HA 0.371 4.840 4.470 -0.001 0.000 0.210 116 S C 0.277 174.947 174.600 0.117 0.000 1.419 116 S CA -0.242 58.040 58.200 0.138 0.000 0.912 116 S CB -0.295 63.009 63.200 0.173 0.000 1.489 116 S HN 0.832 nan 8.310 nan 0.000 0.469 117 I N 3.603 124.252 120.570 0.132 0.000 2.792 117 I HA 0.029 4.198 4.170 -0.001 0.000 0.284 117 I C -0.211 176.014 176.117 0.179 0.000 1.166 117 I CA 0.082 61.464 61.300 0.136 0.000 1.375 117 I CB -0.111 38.036 38.000 0.245 0.000 1.421 117 I HN 0.341 nan 8.210 nan 0.000 0.544 118 F N 10.690 130.645 119.950 0.010 0.000 2.385 118 F HA 0.723 5.250 4.527 -0.001 0.000 0.336 118 F C -2.270 173.557 175.800 0.045 0.000 1.100 118 F CA -1.630 56.383 58.000 0.023 0.000 1.116 118 F CB 0.759 39.754 39.000 -0.007 0.000 1.166 118 F HN 0.345 nan 8.300 nan 0.000 0.511 119 P HA 0.391 nan 4.420 nan 0.000 0.297 119 P C -2.885 173.766 177.300 -1.083 0.000 1.272 119 P CA -2.004 60.667 63.100 -0.714 0.000 1.052 119 P CB 2.038 33.492 31.700 -0.411 0.000 1.498 120 P HA 0.047 nan 4.420 nan 0.000 0.262 120 P C 0.729 177.890 177.300 -0.233 0.000 1.647 120 P CA 0.340 63.281 63.100 -0.265 0.000 0.865 120 P CB -0.967 30.668 31.700 -0.107 0.000 1.834 121 S N -0.478 114.983 115.700 -0.398 0.000 2.461 121 S HA -0.149 4.320 4.470 -0.001 0.000 0.246 121 S C 1.637 176.230 174.600 -0.012 0.000 1.007 121 S CA 1.887 59.989 58.200 -0.163 0.000 0.976 121 S CB -0.277 62.871 63.200 -0.087 0.000 0.763 121 S HN 0.513 nan 8.310 nan 0.000 0.508 122 S N -1.963 113.760 115.700 0.040 0.000 2.456 122 S HA 0.251 4.720 4.470 -0.001 0.000 0.282 122 S C 0.418 175.056 174.600 0.063 0.000 1.057 122 S CA 0.195 58.434 58.200 0.064 0.000 1.321 122 S CB 0.384 63.646 63.200 0.104 0.000 1.117 122 S HN 0.254 nan 8.310 nan 0.000 0.584 123 E N 0.223 120.475 120.200 0.087 0.000 0.653 123 E HA 0.033 4.383 4.350 -0.001 0.000 0.130 123 E C 0.160 176.835 176.600 0.125 0.000 2.497 123 E CA 0.807 57.254 56.400 0.080 0.000 1.479 123 E CB -0.916 28.829 29.700 0.076 0.000 0.571 123 E HN 0.121 nan 8.360 nan 0.000 0.895 124 Q N -0.452 119.439 119.800 0.151 0.000 1.826 124 Q HA -0.344 3.995 4.340 -0.001 0.000 0.189 124 Q C 1.771 177.855 176.000 0.139 0.000 2.901 124 Q CA 2.892 58.804 55.803 0.182 0.000 0.275 124 Q CB -1.467 27.495 28.738 0.373 0.000 0.398 124 Q HN 0.304 nan 8.270 nan 0.000 0.405 125 L N 1.115 122.420 121.223 0.137 0.000 2.042 125 L HA -0.103 4.237 4.340 -0.001 0.000 0.210 125 L C 2.193 179.094 176.870 0.051 0.000 1.076 125 L CA 2.942 57.829 54.840 0.077 0.000 0.749 125 L CB -1.271 40.797 42.059 0.014 0.000 0.893 125 L HN 0.675 nan 8.230 nan 0.000 0.432 126 T N -3.196 111.381 114.554 0.037 0.000 3.228 126 T HA 0.002 4.351 4.350 -0.001 0.000 0.261 126 T C 0.899 175.619 174.700 0.034 0.000 1.171 126 T CA 0.719 62.836 62.100 0.028 0.000 1.056 126 T CB -0.644 68.234 68.868 0.018 0.000 0.938 126 T HN 0.324 nan 8.240 nan 0.000 0.539 127 S N 0.028 115.754 115.700 0.044 0.000 2.511 127 S HA 0.561 5.030 4.470 -0.001 0.000 0.233 127 S C 0.161 174.786 174.600 0.042 0.000 1.104 127 S CA 0.153 58.377 58.200 0.039 0.000 1.129 127 S CB 0.112 63.334 63.200 0.037 0.000 1.159 127 S HN 1.147 nan 8.310 nan 0.000 0.451 128 G N 2.657 111.479 108.800 0.036 0.000 2.627 128 G HA2 0.296 4.256 3.960 -0.001 0.000 0.214 128 G HA3 0.296 4.256 3.960 -0.001 0.000 0.214 128 G C 0.003 174.930 174.900 0.044 0.000 1.331 128 G CA -0.262 44.859 45.100 0.034 0.000 0.891 128 G HN 1.548 nan 8.290 nan 0.000 0.539 129 G N -1.757 107.067 108.800 0.041 0.000 2.574 129 G HA2 0.950 4.910 3.960 -0.001 0.000 0.299 129 G HA3 0.950 4.910 3.960 -0.001 0.000 0.299 129 G C 0.143 175.074 174.900 0.051 0.000 1.298 129 G CA 1.280 46.411 45.100 0.051 0.000 0.952 129 G HN 2.754 nan 8.290 nan 0.000 0.477 130 A N -0.769 122.095 122.820 0.072 0.000 2.435 130 A HA 0.451 4.770 4.320 -0.001 0.000 0.686 130 A C 0.273 177.895 177.584 0.063 0.000 0.138 130 A CA 1.090 53.167 52.037 0.066 0.000 0.024 130 A CB -1.207 17.808 19.000 0.025 0.000 3.974 130 A HN 2.477 nan 8.150 nan 0.000 0.548 131 S N 0.235 115.975 115.700 0.068 0.000 4.696 131 S HA 0.601 5.071 4.470 -0.001 0.000 0.234 131 S C 0.095 174.693 174.600 -0.002 0.000 1.077 131 S CA 0.903 59.131 58.200 0.047 0.000 1.108 131 S CB -0.546 62.739 63.200 0.142 0.000 1.942 131 S HN 2.597 nan 8.310 nan 0.000 0.466 132 V N 1.537 121.472 119.914 0.035 0.000 3.973 132 V HA -0.121 3.998 4.120 -0.001 0.000 0.478 132 V C -0.483 175.530 176.094 -0.135 0.000 0.682 132 V CA 0.943 63.194 62.300 -0.082 0.000 1.931 132 V CB -1.601 29.967 31.823 -0.425 0.000 2.329 132 V HN 1.277 nan 8.190 nan 0.000 0.500 133 V N 4.607 124.434 119.914 -0.145 0.000 2.378 133 V HA 0.789 4.909 4.120 -0.001 0.000 0.288 133 V C 0.259 176.160 176.094 -0.323 0.000 1.016 133 V CA -0.706 61.447 62.300 -0.246 0.000 0.840 133 V CB 1.473 33.104 31.823 -0.321 0.000 0.994 133 V HN 0.832 nan 8.190 nan 0.000 0.431 134 c N 3.794 122.223 118.600 -0.284 0.000 2.380 134 c HA 0.839 5.409 4.570 -0.001 0.000 0.393 134 c C 0.027 173.873 174.090 -0.407 0.000 1.284 134 c CA -0.394 55.791 56.329 -0.239 0.000 2.033 134 c CB 1.266 43.758 42.510 -0.030 0.000 2.165 134 c HN 0.848 nan 8.230 nan 0.000 0.540 135 F N -0.542 119.462 119.950 0.090 0.000 2.639 135 F HA 0.703 5.230 4.527 -0.001 0.000 0.339 135 F C 0.087 175.950 175.800 0.106 0.000 1.071 135 F CA -0.800 57.255 58.000 0.092 0.000 0.994 135 F CB 0.975 40.018 39.000 0.072 0.000 1.341 135 F HN 0.136 nan 8.300 nan 0.000 0.498 136 L N 2.229 123.649 121.223 0.328 0.000 2.435 136 L HA 0.226 4.566 4.340 -0.001 0.000 0.259 136 L C -0.474 176.349 176.870 -0.078 0.000 1.563 136 L CA -0.496 54.387 54.840 0.072 0.000 0.789 136 L CB 0.088 42.116 42.059 -0.053 0.000 0.989 136 L HN 0.546 nan 8.230 nan 0.000 0.522 137 N N 0.572 119.328 118.700 0.093 0.000 2.202 137 N HA -0.116 4.624 4.740 -0.001 0.000 0.216 137 N C 0.428 175.955 175.510 0.029 0.000 1.348 137 N CA 0.516 53.609 53.050 0.071 0.000 0.830 137 N CB 0.190 38.749 38.487 0.121 0.000 0.986 137 N HN 0.349 nan 8.380 nan 0.000 0.416 138 N N 1.076 119.845 118.700 0.116 0.000 2.309 138 N HA -0.035 4.705 4.740 -0.001 0.000 0.293 138 N C -0.875 174.836 175.510 0.336 0.000 1.327 138 N CA 0.682 53.818 53.050 0.144 0.000 1.054 138 N CB -1.053 37.505 38.487 0.117 0.000 1.474 138 N HN 0.346 nan 8.380 nan 0.000 0.486 139 F N -0.658 119.353 119.950 0.101 0.000 2.740 139 F HA 0.252 4.778 4.527 -0.001 0.000 0.312 139 F C -1.351 174.577 175.800 0.212 0.000 1.121 139 F CA -1.575 56.532 58.000 0.177 0.000 0.977 139 F CB 0.211 39.267 39.000 0.093 0.000 1.265 139 F HN -0.084 nan 8.300 nan 0.000 0.443 140 Y N 2.318 122.726 120.300 0.180 0.000 2.788 140 Y HA 0.235 4.785 4.550 -0.001 0.000 0.341 140 Y C -1.696 174.212 175.900 0.015 0.000 1.258 140 Y CA -1.148 56.998 58.100 0.078 0.000 1.503 140 Y CB -0.086 38.429 38.460 0.092 0.000 1.325 140 Y HN 0.404 nan 8.280 nan 0.000 0.614 141 P HA 0.153 nan 4.420 nan 0.000 0.262 141 P C -0.161 177.154 177.300 0.026 0.000 1.651 141 P CA 0.056 63.126 63.100 -0.051 0.000 1.119 141 P CB 0.405 32.037 31.700 -0.112 0.000 1.552 142 K N -1.114 119.355 120.400 0.116 0.000 2.354 142 K HA 0.166 4.485 4.320 -0.001 0.000 0.194 142 K C -0.232 176.424 176.600 0.092 0.000 1.045 142 K CA 0.091 56.441 56.287 0.104 0.000 1.026 142 K CB 0.434 33.015 32.500 0.134 0.000 0.866 142 K HN 0.009 nan 8.250 nan 0.000 0.530 143 D N 1.670 122.136 120.400 0.111 0.000 2.485 143 D HA 0.353 4.993 4.640 -0.001 0.000 0.229 143 D C -1.070 175.290 176.300 0.100 0.000 1.101 143 D CA -0.043 54.011 54.000 0.090 0.000 0.906 143 D CB 0.541 41.385 40.800 0.074 0.000 1.019 143 D HN 0.093 nan 8.370 nan 0.000 0.516 144 I N 1.478 122.099 120.570 0.084 0.000 2.802 144 I HA 0.370 4.540 4.170 -0.001 0.000 0.298 144 I C -1.318 174.849 176.117 0.083 0.000 1.176 144 I CA -0.762 60.592 61.300 0.090 0.000 1.025 144 I CB 2.313 40.349 38.000 0.061 0.000 1.243 144 I HN -0.033 nan 8.210 nan 0.000 0.424 145 N N 3.902 122.651 118.700 0.082 0.000 2.430 145 N HA 0.726 5.466 4.740 -0.001 0.000 0.298 145 N C -1.710 173.823 175.510 0.038 0.000 1.130 145 N CA -0.298 52.783 53.050 0.050 0.000 0.894 145 N CB 2.210 40.712 38.487 0.025 0.000 1.209 145 N HN 0.378 nan 8.380 nan 0.000 0.503 146 V N 2.054 122.002 119.914 0.058 0.000 2.891 146 V HA 0.500 4.620 4.120 -0.001 0.000 0.304 146 V C -0.234 175.937 176.094 0.128 0.000 1.171 146 V CA -0.437 61.943 62.300 0.134 0.000 0.943 146 V CB 1.939 33.921 31.823 0.266 0.000 1.037 146 V HN 1.005 nan 8.190 nan 0.000 0.427 147 K N 3.101 123.610 120.400 0.182 0.000 3.148 147 K HA 0.116 4.436 4.320 -0.001 0.000 0.219 147 K C -0.178 176.601 176.600 0.299 0.000 2.206 147 K CA -0.132 56.254 56.287 0.165 0.000 1.506 147 K CB 0.322 32.851 32.500 0.048 0.000 2.496 147 K HN 0.447 nan 8.250 nan 0.000 0.570 148 W N 3.226 124.546 121.300 0.034 0.000 3.078 148 W HA -0.234 4.426 4.660 -0.001 0.000 0.450 148 W C -0.207 176.334 176.519 0.036 0.000 1.789 148 W CA 1.871 59.240 57.345 0.040 0.000 0.459 148 W CB -0.446 29.038 29.460 0.039 0.000 2.859 148 W HN 0.637 nan 8.180 nan 0.000 0.416 149 K N 0.145 120.703 120.400 0.264 0.000 2.315 149 K HA 0.556 4.876 4.320 -0.001 0.000 0.264 149 K C 0.128 176.823 176.600 0.159 0.000 0.928 149 K CA -0.829 55.556 56.287 0.164 0.000 0.768 149 K CB 0.347 32.897 32.500 0.083 0.000 1.477 149 K HN -0.025 nan 8.250 nan 0.000 0.363 150 I N 0.972 121.592 120.570 0.084 0.000 3.691 150 I HA 0.059 4.229 4.170 -0.001 0.000 0.226 150 I C 0.492 176.610 176.117 0.001 0.000 1.020 150 I CA 1.440 62.766 61.300 0.045 0.000 1.479 150 I CB -1.001 37.004 38.000 0.008 0.000 1.350 150 I HN 0.993 nan 8.210 nan 0.000 0.438 151 D N -1.441 118.941 120.400 -0.031 0.000 3.333 151 D HA 0.219 4.858 4.640 -0.001 0.000 0.281 151 D C 0.141 176.408 176.300 -0.054 0.000 1.578 151 D CA 0.450 54.415 54.000 -0.057 0.000 0.857 151 D CB -0.521 40.202 40.800 -0.130 0.000 1.603 151 D HN 0.446 nan 8.370 nan 0.000 0.508 152 G N -0.190 108.591 108.800 -0.033 0.000 3.000 152 G HA2 0.510 4.470 3.960 -0.001 0.000 0.170 152 G HA3 0.510 4.470 3.960 -0.001 0.000 0.170 152 G C -0.980 173.911 174.900 -0.015 0.000 1.160 152 G CA -0.279 44.804 45.100 -0.028 0.000 0.945 152 G HN 0.289 nan 8.290 nan 0.000 0.593 153 S N 0.467 116.160 115.700 -0.012 0.000 2.384 153 S HA 0.499 4.968 4.470 -0.001 0.000 0.227 153 S C -0.321 174.277 174.600 -0.003 0.000 1.257 153 S CA -0.440 57.757 58.200 -0.006 0.000 1.249 153 S CB 1.117 64.313 63.200 -0.007 0.000 1.018 153 S HN 0.414 nan 8.310 nan 0.000 0.478 154 E N 1.281 121.481 120.200 -0.000 0.000 2.603 154 E HA 0.178 4.528 4.350 -0.001 0.000 0.218 154 E C -0.399 176.207 176.600 0.010 0.000 0.878 154 E CA -0.052 56.349 56.400 0.002 0.000 1.348 154 E CB 0.462 30.160 29.700 -0.003 0.000 1.318 154 E HN 0.279 nan 8.360 nan 0.000 0.673 155 R N 0.943 121.453 120.500 0.016 0.000 1.098 155 R HA -0.155 4.184 4.340 -0.001 0.000 0.420 155 R C -0.287 176.034 176.300 0.035 0.000 1.363 155 R CA 0.711 56.829 56.100 0.030 0.000 1.363 155 R CB -0.870 29.448 30.300 0.030 0.000 3.756 155 R HN 0.184 nan 8.270 nan 0.000 0.493 156 Q N 1.896 121.728 119.800 0.053 0.000 2.842 156 Q HA 0.130 4.470 4.340 -0.001 0.000 0.215 156 Q C -1.036 175.011 176.000 0.078 0.000 0.764 156 Q CA -0.535 55.299 55.803 0.052 0.000 0.994 156 Q CB 1.467 30.230 28.738 0.041 0.000 1.554 156 Q HN 0.706 nan 8.270 nan 0.000 0.475 157 N N 0.109 118.851 118.700 0.071 0.000 2.405 157 N HA 0.803 5.543 4.740 -0.001 0.000 0.299 157 N C 0.056 175.582 175.510 0.027 0.000 1.075 157 N CA -0.276 52.824 53.050 0.082 0.000 0.884 157 N CB 2.350 40.900 38.487 0.106 0.000 1.194 157 N HN 0.513 nan 8.380 nan 0.000 0.491 158 G N -0.469 108.319 108.800 -0.019 0.000 2.933 158 G HA2 0.593 4.553 3.960 -0.001 0.000 0.203 158 G HA3 0.593 4.553 3.960 -0.001 0.000 0.203 158 G C -1.525 173.299 174.900 -0.127 0.000 1.170 158 G CA -0.190 44.877 45.100 -0.056 0.000 0.880 158 G HN 0.962 nan 8.290 nan 0.000 0.573 159 V N -1.540 118.289 119.914 -0.142 0.000 2.610 159 V HA 0.727 4.847 4.120 -0.001 0.000 0.298 159 V C -0.989 174.983 176.094 -0.204 0.000 1.067 159 V CA -0.715 61.470 62.300 -0.192 0.000 0.894 159 V CB 1.272 33.016 31.823 -0.131 0.000 1.015 159 V HN 0.639 nan 8.190 nan 0.000 0.432 160 L N 3.996 125.050 121.223 -0.282 0.000 2.581 160 L HA 0.485 4.825 4.340 -0.001 0.000 0.241 160 L C 0.301 176.983 176.870 -0.314 0.000 1.265 160 L CA -0.465 54.221 54.840 -0.257 0.000 0.954 160 L CB 0.729 42.645 42.059 -0.238 0.000 1.269 160 L HN 0.707 nan 8.230 nan 0.000 0.475 161 N N 1.017 119.516 118.700 -0.335 0.000 2.189 161 N HA -0.112 4.628 4.740 -0.001 0.000 0.243 161 N C 0.740 175.870 175.510 -0.633 0.000 1.235 161 N CA 0.727 53.472 53.050 -0.508 0.000 0.843 161 N CB 0.607 38.762 38.487 -0.553 0.000 1.089 161 N HN 0.455 nan 8.380 nan 0.000 0.454 162 S N -0.545 114.617 115.700 -0.898 0.000 4.641 162 S HA 0.009 4.478 4.470 -0.001 0.000 0.041 162 S C 0.086 174.499 174.600 -0.312 0.000 0.861 162 S CA -0.719 57.045 58.200 -0.727 0.000 0.885 162 S CB -1.155 61.837 63.200 -0.346 0.000 0.429 162 S HN 0.546 nan 8.310 nan 0.000 0.797 163 W N 0.240 121.550 121.300 0.017 0.000 1.401 163 W HA 0.038 4.697 4.660 -0.001 0.000 0.277 163 W C 1.270 177.837 176.519 0.080 0.000 1.300 163 W CA 0.491 57.882 57.345 0.077 0.000 1.764 163 W CB -1.300 28.190 29.460 0.050 0.000 1.549 163 W HN 0.347 nan 8.180 nan 0.000 0.865 164 T N 2.305 117.176 114.554 0.529 0.000 3.728 164 T HA -0.060 4.289 4.350 -0.001 0.000 0.212 164 T C -0.185 174.498 174.700 -0.028 0.000 0.931 164 T CA 0.613 62.860 62.100 0.245 0.000 2.012 164 T CB -1.731 67.254 68.868 0.195 0.000 1.163 164 T HN 0.357 nan 8.240 nan 0.000 0.690 165 D N 2.216 122.459 120.400 -0.261 0.000 2.706 165 D HA 0.074 4.714 4.640 -0.001 0.000 0.236 165 D C 1.070 177.143 176.300 -0.377 0.000 1.231 165 D CA -0.543 53.333 54.000 -0.208 0.000 0.828 165 D CB 0.072 40.810 40.800 -0.103 0.000 1.015 165 D HN 0.652 nan 8.370 nan 0.000 0.484 166 Q N -0.002 119.544 119.800 -0.423 0.000 2.700 166 Q HA -0.026 4.314 4.340 -0.001 0.000 0.232 166 Q C -0.435 175.493 176.000 -0.120 0.000 1.110 166 Q CA 0.214 55.863 55.803 -0.257 0.000 1.026 166 Q CB 0.755 29.492 28.738 -0.001 0.000 1.311 166 Q HN 0.112 nan 8.270 nan 0.000 0.583 167 D N -0.714 119.648 120.400 -0.063 0.000 2.231 167 D HA 0.215 4.855 4.640 -0.001 0.000 0.287 167 D C 0.520 176.792 176.300 -0.048 0.000 1.160 167 D CA 0.910 54.881 54.000 -0.050 0.000 1.089 167 D CB 0.679 41.457 40.800 -0.037 0.000 1.158 167 D HN 0.681 nan 8.370 nan 0.000 0.494 168 S N -1.762 113.910 115.700 -0.047 0.000 5.084 168 S HA 0.096 4.566 4.470 -0.001 0.000 0.156 168 S C 1.287 175.853 174.600 -0.057 0.000 1.073 168 S CA 0.072 58.242 58.200 -0.049 0.000 1.336 168 S CB 0.383 63.560 63.200 -0.038 0.000 1.919 168 S HN 0.255 nan 8.310 nan 0.000 0.624 169 K N 1.790 122.161 120.400 -0.049 0.000 1.974 169 K HA -0.136 4.184 4.320 -0.001 0.000 0.231 169 K C 0.630 177.195 176.600 -0.058 0.000 1.035 169 K CA 2.440 58.695 56.287 -0.053 0.000 1.044 169 K CB -0.493 31.982 32.500 -0.041 0.000 0.738 169 K HN 0.315 nan 8.250 nan 0.000 0.447 170 D N 0.103 120.479 120.400 -0.040 0.000 2.325 170 D HA 0.108 4.748 4.640 -0.001 0.000 0.225 170 D C -0.842 175.441 176.300 -0.029 0.000 1.096 170 D CA 0.312 54.300 54.000 -0.021 0.000 0.844 170 D CB 0.290 41.095 40.800 0.008 0.000 0.925 170 D HN 0.294 nan 8.370 nan 0.000 0.513 171 S N -0.258 115.403 115.700 -0.065 0.000 3.024 171 S HA -0.102 4.367 4.470 -0.001 0.000 0.819 171 S C 0.089 174.656 174.600 -0.054 0.000 0.863 171 S CA 0.378 58.524 58.200 -0.090 0.000 1.423 171 S CB -0.406 62.667 63.200 -0.211 0.000 1.032 171 S HN 0.278 nan 8.310 nan 0.000 0.510 172 T N 2.743 117.277 114.554 -0.033 0.000 2.645 172 T HA 0.850 5.200 4.350 -0.001 0.000 0.273 172 T C -1.117 173.636 174.700 0.088 0.000 0.960 172 T CA -0.696 61.396 62.100 -0.013 0.000 1.051 172 T CB 1.197 70.061 68.868 -0.005 0.000 1.366 172 T HN 0.607 nan 8.240 nan 0.000 0.536 173 Y N -1.058 119.209 120.300 -0.054 0.000 2.558 173 Y HA 0.476 5.025 4.550 -0.001 0.000 0.333 173 Y C 0.794 176.756 175.900 0.103 0.000 1.125 173 Y CA -0.599 57.498 58.100 -0.005 0.000 1.039 173 Y CB 2.331 40.754 38.460 -0.063 0.000 1.331 173 Y HN 0.598 nan 8.280 nan 0.000 0.456 174 S N 2.847 118.505 115.700 -0.070 0.000 2.499 174 S HA 0.183 4.653 4.470 -0.001 0.000 0.225 174 S C 0.948 175.556 174.600 0.013 0.000 1.050 174 S CA 1.221 59.444 58.200 0.039 0.000 0.928 174 S CB -0.061 63.110 63.200 -0.049 0.000 0.803 174 S HN 0.847 nan 8.310 nan 0.000 0.506 175 M N -0.341 119.341 119.600 0.136 0.000 7.319 175 M HA -0.265 4.214 4.480 -0.001 0.000 0.282 175 M C 0.078 176.371 176.300 -0.012 0.000 0.480 175 M CA 1.358 56.762 55.300 0.173 0.000 1.311 175 M CB -1.786 30.880 32.600 0.111 0.000 0.421 175 M HN 0.303 nan 8.290 nan 0.000 0.429 176 S N 0.236 115.884 115.700 -0.088 0.000 4.051 176 S HA -0.061 4.408 4.470 -0.001 0.000 0.447 176 S C -0.463 174.051 174.600 -0.143 0.000 0.867 176 S CA 0.396 58.511 58.200 -0.141 0.000 1.246 176 S CB -1.337 61.769 63.200 -0.157 0.000 0.825 176 S HN 0.600 nan 8.310 nan 0.000 0.579 177 S N 2.113 117.748 115.700 -0.108 0.000 2.400 177 S HA 0.655 5.125 4.470 -0.001 0.000 0.295 177 S C 0.354 174.880 174.600 -0.123 0.000 1.113 177 S CA 0.094 58.209 58.200 -0.142 0.000 1.064 177 S CB 1.384 64.523 63.200 -0.101 0.000 0.990 177 S HN 0.847 nan 8.310 nan 0.000 0.502 178 T N 2.472 116.941 114.554 -0.141 0.000 2.770 178 T HA 0.596 4.946 4.350 -0.001 0.000 0.323 178 T C -0.798 173.841 174.700 -0.101 0.000 1.683 178 T CA -0.595 61.450 62.100 -0.092 0.000 1.024 178 T CB 0.318 69.145 68.868 -0.067 0.000 1.557 178 T HN 0.398 nan 8.240 nan 0.000 0.494 179 L N 0.274 121.460 121.223 -0.062 0.000 3.147 179 L HA 0.597 4.936 4.340 -0.001 0.000 0.188 179 L C -0.306 176.546 176.870 -0.029 0.000 1.446 179 L CA -0.260 54.544 54.840 -0.060 0.000 1.094 179 L CB 0.612 42.630 42.059 -0.068 0.000 1.795 179 L HN 0.752 nan 8.230 nan 0.000 0.559 180 T N 1.594 116.138 114.554 -0.016 0.000 3.867 180 T HA 0.458 4.807 4.350 -0.001 0.000 0.308 180 T C -2.069 172.635 174.700 0.006 0.000 0.716 180 T CA -0.189 61.911 62.100 -0.001 0.000 1.031 180 T CB 0.235 69.100 68.868 -0.005 0.000 1.062 180 T HN 0.230 nan 8.240 nan 0.000 0.482 181 L N 4.118 125.353 121.223 0.020 0.000 2.905 181 L HA 0.443 4.783 4.340 -0.001 0.000 0.260 181 L C -0.984 175.909 176.870 0.038 0.000 0.933 181 L CA -0.150 54.703 54.840 0.022 0.000 1.034 181 L CB 1.728 43.797 42.059 0.016 0.000 1.550 181 L HN 0.622 nan 8.230 nan 0.000 0.480 182 T N 4.990 119.563 114.554 0.033 0.000 2.845 182 T HA 0.453 4.802 4.350 -0.001 0.000 0.288 182 T C 0.470 175.186 174.700 0.027 0.000 0.980 182 T CA -0.038 62.086 62.100 0.040 0.000 1.071 182 T CB 2.198 71.089 68.868 0.039 0.000 0.941 182 T HN 0.778 nan 8.240 nan 0.000 0.487 183 K N 1.491 121.910 120.400 0.032 0.000 2.813 183 K HA 0.112 4.432 4.320 -0.001 0.000 0.255 183 K C 1.090 177.699 176.600 0.014 0.000 2.037 183 K CA -0.324 55.969 56.287 0.010 0.000 1.111 183 K CB -0.114 32.389 32.500 0.005 0.000 2.355 183 K HN 0.405 nan 8.250 nan 0.000 0.363 184 D N 1.861 122.263 120.400 0.003 0.000 2.351 184 D HA -0.098 4.542 4.640 -0.001 0.000 0.216 184 D C -0.557 175.787 176.300 0.072 0.000 0.968 184 D CA 0.663 54.666 54.000 0.005 0.000 0.899 184 D CB 0.179 40.927 40.800 -0.087 0.000 0.907 184 D HN 0.275 nan 8.370 nan 0.000 0.514 185 E N 0.612 120.862 120.200 0.084 0.000 1.795 185 E HA 0.005 4.355 4.350 -0.001 0.000 0.261 185 E C -0.207 176.502 176.600 0.181 0.000 1.238 185 E CA 0.099 56.564 56.400 0.108 0.000 1.001 185 E CB 0.222 29.976 29.700 0.090 0.000 1.065 185 E HN 0.520 nan 8.360 nan 0.000 0.418 186 Y N 1.557 121.860 120.300 0.004 0.000 2.083 186 Y HA 0.179 4.729 4.550 -0.001 0.000 0.070 186 Y C -0.796 175.101 175.900 -0.005 0.000 1.141 186 Y CA -0.647 57.451 58.100 -0.002 0.000 1.707 186 Y CB 0.789 39.246 38.460 -0.005 0.000 1.113 186 Y HN 0.278 nan 8.280 nan 0.000 0.185 187 E N 1.464 121.460 120.200 -0.340 0.000 2.312 187 E HA 0.607 4.956 4.350 -0.001 0.000 0.267 187 E C -1.309 175.238 176.600 -0.089 0.000 0.894 187 E CA -0.417 55.765 56.400 -0.363 0.000 0.773 187 E CB 1.702 31.006 29.700 -0.660 0.000 1.241 187 E HN 0.444 nan 8.360 nan 0.000 0.432 188 R N 0.134 120.590 120.500 -0.073 0.000 3.853 188 R HA -0.123 4.217 4.340 -0.001 0.000 0.500 188 R C -1.221 175.122 176.300 0.071 0.000 0.241 188 R CA 1.175 57.269 56.100 -0.010 0.000 1.562 188 R CB -1.256 29.041 30.300 -0.004 0.000 1.072 188 R HN 0.895 nan 8.270 nan 0.000 0.532 189 H N -1.447 117.580 119.070 -0.071 0.000 3.590 189 H HA 0.633 5.189 4.556 -0.001 0.000 0.318 189 H C 0.155 175.447 175.328 -0.059 0.000 1.648 189 H CA 0.383 56.386 56.048 -0.075 0.000 1.174 189 H CB 1.090 30.786 29.762 -0.109 0.000 1.702 189 H HN 0.465 nan 8.280 nan 0.000 0.713 190 N N -1.581 116.789 118.700 -0.550 0.000 2.562 190 N HA 0.022 4.762 4.740 -0.001 0.000 0.310 190 N C -1.337 174.023 175.510 -0.249 0.000 0.701 190 N CA 0.820 53.695 53.050 -0.291 0.000 1.307 190 N CB 0.162 38.506 38.487 -0.237 0.000 1.987 190 N HN 0.406 nan 8.380 nan 0.000 1.582 191 S N -1.104 114.346 115.700 -0.417 0.000 2.611 191 S HA 0.420 4.889 4.470 -0.001 0.000 0.270 191 S C -2.055 172.505 174.600 -0.067 0.000 1.131 191 S CA -0.586 57.569 58.200 -0.075 0.000 0.826 191 S CB 1.518 64.739 63.200 0.035 0.000 1.095 191 S HN 0.309 nan 8.310 nan 0.000 0.461 192 Y N 0.646 120.987 120.300 0.067 0.000 2.457 192 Y HA 0.407 4.956 4.550 -0.001 0.000 0.333 192 Y C 1.616 177.544 175.900 0.046 0.000 1.119 192 Y CA -0.192 57.955 58.100 0.079 0.000 1.143 192 Y CB 1.824 40.371 38.460 0.145 0.000 1.230 192 Y HN 0.754 nan 8.280 nan 0.000 0.469 193 T N 2.542 117.410 114.554 0.523 0.000 3.252 193 T HA -0.064 4.286 4.350 -0.001 0.000 0.250 193 T C 0.487 175.262 174.700 0.126 0.000 1.123 193 T CA -0.158 62.094 62.100 0.252 0.000 1.006 193 T CB -1.207 67.813 68.868 0.254 0.000 0.992 193 T HN 0.598 nan 8.240 nan 0.000 0.547 194 c N 2.406 121.110 118.600 0.174 0.000 2.665 194 c HA 0.250 4.820 4.570 -0.001 0.000 0.416 194 c C 1.082 175.102 174.090 -0.116 0.000 1.305 194 c CA -0.626 55.724 56.329 0.035 0.000 1.903 194 c CB -0.549 41.957 42.510 -0.007 0.000 2.704 194 c HN 0.645 nan 8.230 nan 0.000 0.629 195 E N 2.993 123.064 120.200 -0.215 0.000 1.909 195 E HA 0.290 4.640 4.350 -0.001 0.000 0.253 195 E C 0.645 177.204 176.600 -0.068 0.000 1.268 195 E CA 0.798 57.030 56.400 -0.280 0.000 0.999 195 E CB -0.185 29.342 29.700 -0.288 0.000 1.072 195 E HN 0.720 nan 8.360 nan 0.000 0.428 196 A N 3.272 126.048 122.820 -0.074 0.000 2.348 196 A HA 0.167 4.487 4.320 -0.001 0.000 0.224 196 A C 0.958 178.492 177.584 -0.085 0.000 1.227 196 A CA 0.131 52.159 52.037 -0.015 0.000 0.885 196 A CB 0.557 19.554 19.000 -0.006 0.000 0.933 196 A HN 0.484 nan 8.150 nan 0.000 0.506 197 T N -0.538 113.917 114.554 -0.165 0.000 2.888 197 T HA 0.662 5.012 4.350 -0.001 0.000 0.288 197 T C -0.772 173.739 174.700 -0.315 0.000 1.063 197 T CA -0.430 61.439 62.100 -0.385 0.000 1.010 197 T CB 0.966 69.670 68.868 -0.273 0.000 1.214 197 T HN 0.563 nan 8.240 nan 0.000 0.533 198 H N -0.444 118.601 119.070 -0.042 0.000 3.001 198 H HA 0.555 5.110 4.556 -0.001 0.000 0.266 198 H C -0.885 174.426 175.328 -0.027 0.000 1.532 198 H CA -0.992 55.039 56.048 -0.028 0.000 1.187 198 H CB 0.371 30.132 29.762 -0.001 0.000 1.881 198 H HN 0.548 nan 8.280 nan 0.000 0.643 199 K N -0.881 119.627 120.400 0.180 0.000 2.415 199 K HA -0.112 4.208 4.320 -0.001 0.000 0.845 199 K C -0.170 176.454 176.600 0.041 0.000 2.280 199 K CA 1.040 57.380 56.287 0.089 0.000 1.466 199 K CB -1.417 31.129 32.500 0.076 0.000 2.745 199 K HN 0.929 nan 8.250 nan 0.000 0.172 200 T N 0.295 114.864 114.554 0.026 0.000 3.243 200 T HA 0.206 4.555 4.350 -0.001 0.000 0.264 200 T C 0.159 174.862 174.700 0.004 0.000 1.000 200 T CA 0.156 62.265 62.100 0.015 0.000 0.901 200 T CB 0.147 69.026 68.868 0.017 0.000 1.083 200 T HN 0.409 nan 8.240 nan 0.000 0.559 201 S N 1.512 117.209 115.700 -0.004 0.000 2.549 201 S HA 0.645 5.115 4.470 -0.001 0.000 0.280 201 S C 0.127 174.711 174.600 -0.025 0.000 1.109 201 S CA -0.614 57.579 58.200 -0.012 0.000 0.905 201 S CB 1.676 64.870 63.200 -0.010 0.000 1.081 201 S HN 0.425 nan 8.310 nan 0.000 0.477 202 T N 0.529 115.067 114.554 -0.025 0.000 2.867 202 T HA 0.676 5.025 4.350 -0.001 0.000 0.286 202 T C 0.150 174.828 174.700 -0.036 0.000 1.022 202 T CA 0.419 62.499 62.100 -0.034 0.000 0.933 202 T CB 0.748 69.599 68.868 -0.027 0.000 1.280 202 T HN 1.762 nan 8.240 nan 0.000 0.566 203 S N 1.393 117.071 115.700 -0.038 0.000 3.667 203 S HA -0.060 4.410 4.470 -0.001 0.000 0.640 203 S C -2.240 172.334 174.600 -0.043 0.000 0.574 203 S CA -0.206 57.973 58.200 -0.035 0.000 1.432 203 S CB -1.495 61.689 63.200 -0.026 0.000 0.904 203 S HN 0.856 nan 8.310 nan 0.000 0.972 204 P HA 0.544 nan 4.420 nan 0.000 0.322 204 P C 1.111 178.387 177.300 -0.040 0.000 1.414 204 P CA -0.451 62.615 63.100 -0.056 0.000 0.876 204 P CB 0.272 31.934 31.700 -0.063 0.000 2.176 205 I N -2.804 117.744 120.570 -0.036 0.000 5.080 205 I HA 0.094 4.263 4.170 -0.001 0.000 0.356 205 I C -0.986 175.119 176.117 -0.020 0.000 1.231 205 I CA 0.244 61.529 61.300 -0.026 0.000 1.458 205 I CB 0.857 38.842 38.000 -0.025 0.000 1.672 205 I HN -0.102 nan 8.210 nan 0.000 0.568 206 V N 2.490 122.392 119.914 -0.021 0.000 3.346 206 V HA -0.197 3.923 4.120 -0.001 0.000 0.477 206 V C -0.319 175.770 176.094 -0.009 0.000 0.682 206 V CA 0.638 62.931 62.300 -0.011 0.000 2.016 206 V CB -0.824 30.996 31.823 -0.005 0.000 2.468 206 V HN 0.580 nan 8.190 nan 0.000 0.500 207 K N 4.029 124.424 120.400 -0.008 0.000 2.535 207 K HA 0.800 5.120 4.320 -0.001 0.000 0.250 207 K C -0.121 176.474 176.600 -0.008 0.000 0.948 207 K CA 0.189 56.465 56.287 -0.017 0.000 0.796 207 K CB 2.143 34.621 32.500 -0.038 0.000 1.216 207 K HN 1.048 nan 8.250 nan 0.000 0.432 208 S N 2.253 117.956 115.700 0.005 0.000 2.851 208 S HA 0.596 5.066 4.470 -0.001 0.000 0.317 208 S C -0.349 174.264 174.600 0.022 0.000 1.144 208 S CA -0.858 57.386 58.200 0.074 0.000 0.862 208 S CB 0.352 63.643 63.200 0.152 0.000 1.259 208 S HN 0.278 nan 8.310 nan 0.000 0.564 209 F N 1.707 121.677 119.950 0.034 0.000 2.368 209 F HA 0.473 5.000 4.527 -0.001 0.000 0.308 209 F C 1.409 177.221 175.800 0.021 0.000 1.198 209 F CA -0.598 57.419 58.000 0.029 0.000 1.130 209 F CB 0.272 39.292 39.000 0.033 0.000 1.300 209 F HN 0.473 nan 8.300 nan 0.000 0.537 210 N N 0.313 119.145 118.700 0.220 0.000 2.418 210 N HA 0.445 5.185 4.740 -0.001 0.000 0.283 210 N C -0.863 174.712 175.510 0.107 0.000 1.267 210 N CA -0.338 52.784 53.050 0.120 0.000 0.975 210 N CB 0.588 39.124 38.487 0.082 0.000 1.167 210 N HN 0.244 nan 8.380 nan 0.000 0.581 211 R N -0.194 120.346 120.500 0.066 0.000 2.810 211 R HA 0.437 4.776 4.340 -0.001 0.000 0.280 211 R C 0.257 176.576 176.300 0.031 0.000 1.517 211 R CA -0.290 55.837 56.100 0.046 0.000 1.063 211 R CB 0.330 30.654 30.300 0.039 0.000 1.275 211 R HN 0.909 nan 8.270 nan 0.000 0.464 212 G N 2.524 111.340 108.800 0.027 0.000 2.601 212 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.224 212 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.224 212 G C -0.248 174.664 174.900 0.020 0.000 1.171 212 G CA -0.314 44.798 45.100 0.019 0.000 1.009 212 G HN 0.415 nan 8.290 nan 0.000 0.589 213 E N -0.844 119.366 120.200 0.017 0.000 2.585 213 E HA 0.497 4.847 4.350 -0.001 0.000 0.256 213 E C 0.478 177.089 176.600 0.019 0.000 1.383 213 E CA 0.362 56.772 56.400 0.016 0.000 1.029 213 E CB 0.823 30.531 29.700 0.012 0.000 1.044 213 E HN 0.813 nan 8.360 nan 0.000 0.595 214 C N 0.000 119.310 119.300 0.016 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.028 59.018 0.016 0.000 1.963 214 C CB 0.000 27.750 27.740 0.016 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568