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 1kno_1_E DATA FIRST_RESID 1 DATA SEQUENCE QIQMTQSPSS LSASLGERVS LTcRASQEIS GYLSWLQQKP DGTIKRLIYA DATA SEQUENCE ASTLDSGVPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YASSPYTFGG DATA SEQUENCE GTKLEILRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.977 176.000 -0.039 0.000 1.003 1 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 2 I N 2.552 123.095 120.570 -0.044 0.000 2.388 2 I HA 0.169 4.336 4.170 -0.004 0.000 0.281 2 I C -0.042 176.062 176.117 -0.023 0.000 1.046 2 I CA -0.711 60.567 61.300 -0.037 0.000 1.187 2 I CB 1.105 39.074 38.000 -0.051 0.000 1.351 2 I HN 0.193 nan 8.210 nan 0.000 0.472 3 Q N 6.372 126.168 119.800 -0.007 0.000 2.337 3 Q HA 0.279 4.617 4.340 -0.004 0.000 0.270 3 Q C -0.350 175.657 176.000 0.012 0.000 1.002 3 Q CA 0.306 56.114 55.803 0.008 0.000 0.888 3 Q CB 1.420 30.167 28.738 0.016 0.000 1.222 3 Q HN 0.478 nan 8.270 nan 0.000 0.400 4 M N 2.723 122.334 119.600 0.020 0.000 2.023 4 M HA 0.189 4.667 4.480 -0.004 0.000 0.325 4 M C -0.610 175.720 176.300 0.051 0.000 0.963 4 M CA -0.408 54.904 55.300 0.020 0.000 0.928 4 M CB 0.696 33.290 32.600 -0.010 0.000 1.429 4 M HN 0.274 nan 8.290 nan 0.000 0.404 5 T N 2.570 117.159 114.554 0.058 0.000 2.776 5 T HA 0.274 4.622 4.350 -0.004 0.000 0.292 5 T C 0.202 174.959 174.700 0.095 0.000 0.921 5 T CA -0.244 61.899 62.100 0.072 0.000 1.038 5 T CB 0.537 69.443 68.868 0.063 0.000 0.910 5 T HN 0.557 nan 8.240 nan 0.000 0.536 6 Q N 2.895 122.762 119.800 0.112 0.000 2.245 6 Q HA 0.590 4.928 4.340 -0.004 0.000 0.256 6 Q C -0.760 175.326 176.000 0.144 0.000 0.942 6 Q CA -0.639 55.255 55.803 0.153 0.000 0.896 6 Q CB 0.937 29.785 28.738 0.185 0.000 1.272 6 Q HN 0.774 nan 8.270 nan 0.000 0.442 7 S N 2.853 118.648 115.700 0.158 0.000 2.565 7 S HA 0.652 5.120 4.470 -0.004 0.000 0.269 7 S C -2.916 171.749 174.600 0.107 0.000 1.153 7 S CA -1.199 57.071 58.200 0.116 0.000 0.835 7 S CB 1.696 64.949 63.200 0.088 0.000 1.122 7 S HN 0.590 nan 8.310 nan 0.000 0.462 8 P HA 0.344 nan 4.420 nan 0.000 0.277 8 P C 0.168 177.508 177.300 0.066 0.000 1.276 8 P CA -0.526 62.609 63.100 0.058 0.000 0.788 8 P CB 0.494 32.217 31.700 0.039 0.000 1.114 9 S N -1.606 114.127 115.700 0.055 0.000 2.558 9 S HA 0.119 4.587 4.470 -0.004 0.000 0.217 9 S C 0.800 175.425 174.600 0.042 0.000 0.975 9 S CA 0.180 58.411 58.200 0.053 0.000 0.912 9 S CB -0.499 62.728 63.200 0.046 0.000 0.776 9 S HN 0.777 nan 8.310 nan 0.000 0.526 10 S N 0.504 116.228 115.700 0.041 0.000 2.622 10 S HA 0.616 5.084 4.470 -0.004 0.000 0.275 10 S C -1.859 172.767 174.600 0.043 0.000 1.112 10 S CA -1.234 56.992 58.200 0.043 0.000 0.837 10 S CB 0.960 64.181 63.200 0.035 0.000 1.082 10 S HN 0.678 nan 8.310 nan 0.000 0.456 11 L N -1.501 119.755 121.223 0.055 0.000 2.700 11 L HA 0.889 5.227 4.340 -0.004 0.000 0.255 11 L C -1.315 175.600 176.870 0.075 0.000 0.933 11 L CA -0.396 54.474 54.840 0.051 0.000 0.920 11 L CB 1.431 43.508 42.059 0.029 0.000 1.472 11 L HN 0.735 nan 8.230 nan 0.000 0.426 12 S N 1.327 117.074 115.700 0.078 0.000 2.549 12 S HA 1.035 5.502 4.470 -0.004 0.000 0.297 12 S C -0.290 174.353 174.600 0.072 0.000 1.115 12 S CA -0.058 58.204 58.200 0.104 0.000 1.059 12 S CB 1.624 64.904 63.200 0.134 0.000 1.046 12 S HN 1.261 nan 8.310 nan 0.000 0.506 13 A N 1.524 124.383 122.820 0.065 0.000 2.606 13 A HA 0.795 5.113 4.320 -0.004 0.000 0.293 13 A C -0.602 176.996 177.584 0.023 0.000 1.082 13 A CA -0.820 51.235 52.037 0.031 0.000 0.685 13 A CB 1.074 20.078 19.000 0.006 0.000 1.284 13 A HN 0.638 nan 8.150 nan 0.000 0.408 14 S N 0.204 115.905 115.700 0.003 0.000 2.632 14 S HA 0.580 5.048 4.470 -0.004 0.000 0.271 14 S C 0.175 174.763 174.600 -0.019 0.000 1.260 14 S CA -0.563 57.630 58.200 -0.013 0.000 1.010 14 S CB 0.573 63.763 63.200 -0.017 0.000 0.965 14 S HN 0.541 nan 8.310 nan 0.000 0.534 15 L N 1.641 122.848 121.223 -0.026 0.000 2.483 15 L HA 0.309 4.647 4.340 -0.004 0.000 0.277 15 L C 1.812 178.664 176.870 -0.029 0.000 1.248 15 L CA 1.356 56.181 54.840 -0.025 0.000 0.825 15 L CB -0.585 41.458 42.059 -0.027 0.000 1.096 15 L HN 1.007 nan 8.230 nan 0.000 0.512 16 G N -0.380 108.401 108.800 -0.033 0.000 2.353 16 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.258 16 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.258 16 G C 0.447 175.320 174.900 -0.045 0.000 1.013 16 G CA 0.500 45.578 45.100 -0.037 0.000 0.622 16 G HN 0.667 nan 8.290 nan 0.000 0.535 17 E N 0.574 120.748 120.200 -0.043 0.000 2.390 17 E HA 0.484 4.832 4.350 -0.004 0.000 0.261 17 E C 0.770 177.327 176.600 -0.071 0.000 1.076 17 E CA -0.654 55.718 56.400 -0.047 0.000 0.905 17 E CB 0.403 30.082 29.700 -0.035 0.000 0.984 17 E HN 0.453 nan 8.360 nan 0.000 0.427 18 R N 1.740 122.195 120.500 -0.076 0.000 2.549 18 R HA 0.539 4.877 4.340 -0.004 0.000 0.267 18 R C -1.273 174.961 176.300 -0.111 0.000 1.045 18 R CA -0.617 55.419 56.100 -0.106 0.000 1.115 18 R CB 1.120 31.363 30.300 -0.095 0.000 1.121 18 R HN 0.340 nan 8.270 nan 0.000 0.543 19 V N 0.521 120.343 119.914 -0.153 0.000 3.087 19 V HA 0.381 4.499 4.120 -0.004 0.000 0.306 19 V C -1.152 174.833 176.094 -0.181 0.000 1.187 19 V CA -0.805 61.403 62.300 -0.153 0.000 0.999 19 V CB 2.571 34.285 31.823 -0.181 0.000 1.049 19 V HN 0.795 nan 8.190 nan 0.000 0.431 20 S N 3.395 119.007 115.700 -0.146 0.000 2.652 20 S HA 0.593 5.061 4.470 -0.004 0.000 0.252 20 S C -0.661 173.871 174.600 -0.113 0.000 1.219 20 S CA -0.464 57.653 58.200 -0.138 0.000 1.151 20 S CB 0.489 63.643 63.200 -0.076 0.000 1.080 20 S HN 0.509 nan 8.310 nan 0.000 0.481 21 L N 2.548 123.657 121.223 -0.190 0.000 2.375 21 L HA 0.644 4.982 4.340 -0.004 0.000 0.271 21 L C 0.221 177.140 176.870 0.081 0.000 1.107 21 L CA -0.407 54.384 54.840 -0.082 0.000 0.806 21 L CB 0.994 42.944 42.059 -0.182 0.000 1.146 21 L HN 0.399 nan 8.230 nan 0.000 0.447 22 T N 0.063 114.760 114.554 0.238 0.000 2.909 22 T HA 0.429 4.777 4.350 -0.004 0.000 0.299 22 T C -0.984 173.933 174.700 0.362 0.000 1.073 22 T CA -0.412 61.885 62.100 0.328 0.000 0.999 22 T CB 1.802 70.781 68.868 0.185 0.000 1.098 22 T HN 0.535 nan 8.240 nan 0.000 0.477 23 c N 2.310 121.127 118.600 0.362 0.000 2.396 23 c HA 0.599 5.167 4.570 -0.004 0.000 0.321 23 c C 0.138 174.353 174.090 0.208 0.000 1.233 23 c CA -0.798 55.652 56.329 0.202 0.000 1.440 23 c CB 0.764 43.268 42.510 -0.010 0.000 2.110 23 c HN 0.784 nan 8.230 nan 0.000 0.473 24 R N 2.347 122.935 120.500 0.148 0.000 2.265 24 R HA 0.619 4.956 4.340 -0.004 0.000 0.328 24 R C -0.167 176.199 176.300 0.111 0.000 0.969 24 R CA -0.051 56.132 56.100 0.139 0.000 0.832 24 R CB 1.467 31.823 30.300 0.093 0.000 1.139 24 R HN 0.878 nan 8.270 nan 0.000 0.457 25 A N 1.660 124.568 122.820 0.146 0.000 2.327 25 A HA 0.169 4.487 4.320 -0.004 0.000 0.283 25 A C 0.838 178.461 177.584 0.065 0.000 1.127 25 A CA -0.415 51.673 52.037 0.086 0.000 0.810 25 A CB 0.740 19.801 19.000 0.102 0.000 1.066 25 A HN 0.797 nan 8.150 nan 0.000 0.492 26 S N 0.973 116.693 115.700 0.033 0.000 2.679 26 S HA 0.350 4.818 4.470 -0.004 0.000 0.233 26 S C 0.247 174.854 174.600 0.011 0.000 0.951 26 S CA -0.075 58.138 58.200 0.022 0.000 0.973 26 S CB -0.400 62.808 63.200 0.013 0.000 0.778 26 S HN 0.733 nan 8.310 nan 0.000 0.477 27 Q N -0.092 119.717 119.800 0.015 0.000 2.702 27 Q HA 0.244 4.582 4.340 -0.004 0.000 0.289 27 Q C -1.594 174.413 176.000 0.012 0.000 0.923 27 Q CA -0.820 54.984 55.803 0.002 0.000 0.787 27 Q CB 0.979 29.706 28.738 -0.020 0.000 1.476 27 Q HN 0.149 nan 8.270 nan 0.000 0.402 28 E N 2.137 122.338 120.200 0.002 0.000 2.415 28 E HA 0.059 4.407 4.350 -0.004 0.000 0.263 28 E C 0.291 176.882 176.600 -0.015 0.000 0.995 28 E CA 0.517 56.924 56.400 0.012 0.000 0.915 28 E CB 0.476 30.173 29.700 -0.004 0.000 0.951 28 E HN 0.563 nan 8.360 nan 0.000 0.449 29 I N -1.071 119.512 120.570 0.022 0.000 4.147 29 I HA 0.118 4.286 4.170 -0.004 0.000 0.329 29 I C -0.060 176.072 176.117 0.025 0.000 1.424 29 I CA -0.521 60.749 61.300 -0.051 0.000 1.127 29 I CB 0.258 38.202 38.000 -0.093 0.000 1.128 29 I HN 0.116 nan 8.210 nan 0.000 0.417 30 S N 2.241 118.003 115.700 0.102 0.000 3.410 30 S HA -0.188 4.280 4.470 -0.004 0.000 0.369 30 S C 1.335 176.122 174.600 0.312 0.000 0.961 30 S CA 0.797 59.104 58.200 0.179 0.000 1.248 30 S CB -2.194 61.081 63.200 0.125 0.000 0.914 30 S HN 1.446 nan 8.310 nan 0.000 0.497 31 G N -0.223 108.764 108.800 0.311 0.000 2.283 31 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.280 31 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.280 31 G C -0.130 174.737 174.900 -0.054 0.000 1.029 31 G CA 0.504 45.743 45.100 0.233 0.000 0.840 31 G HN 0.751 nan 8.290 nan 0.000 0.505 32 Y N -0.596 119.480 120.300 -0.373 0.000 2.955 32 Y HA 0.434 4.982 4.550 -0.003 0.000 0.386 32 Y C 1.218 176.623 175.900 -0.824 0.000 1.069 32 Y CA -0.813 56.822 58.100 -0.774 0.000 1.764 32 Y CB 0.185 38.104 38.460 -0.901 0.000 1.646 32 Y HN 0.284 nan 8.280 nan 0.000 0.486 33 L N 0.447 121.403 121.223 -0.445 0.000 2.357 33 L HA 0.546 4.884 4.340 -0.004 0.000 0.273 33 L C -0.042 176.771 176.870 -0.095 0.000 1.080 33 L CA 0.055 54.634 54.840 -0.434 0.000 0.803 33 L CB 1.725 43.316 42.059 -0.781 0.000 1.174 33 L HN 0.156 nan 8.230 nan 0.000 0.443 34 S N 2.942 118.596 115.700 -0.077 0.000 2.546 34 S HA 0.566 5.034 4.470 -0.004 0.000 0.274 34 S C -1.944 172.659 174.600 0.005 0.000 1.121 34 S CA -0.534 57.745 58.200 0.131 0.000 0.887 34 S CB 1.012 64.363 63.200 0.251 0.000 1.094 34 S HN 0.507 nan 8.310 nan 0.000 0.474 35 W N 4.489 125.905 121.300 0.192 0.000 2.411 35 W HA 0.578 5.237 4.660 -0.003 0.000 0.317 35 W C -0.467 176.171 176.519 0.198 0.000 1.030 35 W CA -0.610 56.864 57.345 0.215 0.000 1.239 35 W CB 1.134 30.729 29.460 0.225 0.000 1.304 35 W HN 0.407 nan 8.180 nan 0.000 0.437 36 L N 2.597 124.098 121.223 0.463 0.000 2.375 36 L HA 0.535 4.873 4.340 -0.004 0.000 0.268 36 L C 0.025 177.039 176.870 0.241 0.000 1.058 36 L CA -1.099 53.923 54.840 0.303 0.000 0.803 36 L CB 1.637 43.862 42.059 0.277 0.000 1.212 36 L HN 0.338 nan 8.230 nan 0.000 0.451 37 Q N 2.231 122.057 119.800 0.042 0.000 2.303 37 Q HA 0.239 4.577 4.340 -0.004 0.000 0.267 37 Q C -1.326 174.571 176.000 -0.171 0.000 1.011 37 Q CA -0.527 55.140 55.803 -0.226 0.000 0.740 37 Q CB 1.954 30.508 28.738 -0.307 0.000 1.250 37 Q HN 0.564 nan 8.270 nan 0.000 0.458 38 Q N 3.629 123.324 119.800 -0.175 0.000 2.368 38 Q HA 0.274 4.612 4.340 -0.004 0.000 0.256 38 Q C -1.026 174.852 176.000 -0.203 0.000 0.980 38 Q CA -0.497 55.245 55.803 -0.102 0.000 0.887 38 Q CB 1.025 29.802 28.738 0.064 0.000 1.221 38 Q HN 0.365 nan 8.270 nan 0.000 0.458 39 K N 3.904 124.201 120.400 -0.171 0.000 2.180 39 K HA 0.151 4.469 4.320 -0.004 0.000 0.251 39 K C -1.858 174.649 176.600 -0.155 0.000 1.014 39 K CA -1.518 54.659 56.287 -0.185 0.000 0.913 39 K CB 0.544 32.978 32.500 -0.111 0.000 1.008 39 K HN 0.361 nan 8.250 nan 0.000 0.490 40 P HA -0.122 nan 4.420 nan 0.000 0.220 40 P C -0.167 177.115 177.300 -0.031 0.000 1.148 40 P CA 1.063 64.111 63.100 -0.088 0.000 0.803 40 P CB 0.102 31.786 31.700 -0.027 0.000 0.782 41 D N -1.632 118.753 120.400 -0.025 0.000 2.371 41 D HA 0.030 4.667 4.640 -0.004 0.000 0.234 41 D C 1.497 177.784 176.300 -0.022 0.000 1.049 41 D CA 0.815 54.807 54.000 -0.012 0.000 0.907 41 D CB -0.829 39.966 40.800 -0.008 0.000 0.891 41 D HN 0.255 nan 8.370 nan 0.000 0.531 42 G N -0.378 108.402 108.800 -0.034 0.000 2.399 42 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.216 42 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.216 42 G C 0.608 175.482 174.900 -0.044 0.000 1.096 42 G CA 0.070 45.149 45.100 -0.035 0.000 0.650 42 G HN 0.480 nan 8.290 nan 0.000 0.512 43 T N 2.292 116.820 114.554 -0.043 0.000 2.781 43 T HA 0.292 4.640 4.350 -0.004 0.000 0.270 43 T C 0.545 175.212 174.700 -0.055 0.000 1.022 43 T CA 1.111 63.182 62.100 -0.047 0.000 1.144 43 T CB 0.238 69.079 68.868 -0.045 0.000 1.039 43 T HN 0.485 nan 8.240 nan 0.000 0.494 44 I N 3.336 123.876 120.570 -0.050 0.000 2.474 44 I HA 0.539 4.707 4.170 -0.004 0.000 0.294 44 I C 0.083 176.174 176.117 -0.043 0.000 1.005 44 I CA -0.804 60.469 61.300 -0.044 0.000 1.113 44 I CB 1.954 39.928 38.000 -0.044 0.000 1.289 44 I HN 0.445 nan 8.210 nan 0.000 0.436 45 K N 6.188 126.564 120.400 -0.042 0.000 2.513 45 K HA 0.432 4.749 4.320 -0.004 0.000 0.251 45 K C -1.140 175.443 176.600 -0.027 0.000 0.939 45 K CA -0.801 55.458 56.287 -0.048 0.000 0.793 45 K CB 2.649 35.109 32.500 -0.067 0.000 1.241 45 K HN 0.621 nan 8.250 nan 0.000 0.431 46 R N 3.968 124.450 120.500 -0.030 0.000 2.390 46 R HA 0.158 4.496 4.340 -0.004 0.000 0.291 46 R C 0.060 176.355 176.300 -0.008 0.000 1.070 46 R CA -0.280 55.824 56.100 0.007 0.000 1.014 46 R CB 0.649 30.931 30.300 -0.030 0.000 1.007 46 R HN 0.575 nan 8.270 nan 0.000 0.466 47 L N 4.539 125.796 121.223 0.057 0.000 2.453 47 L HA 0.361 4.699 4.340 -0.004 0.000 0.190 47 L C 0.445 177.385 176.870 0.117 0.000 1.093 47 L CA 0.947 55.787 54.840 -0.001 0.000 0.834 47 L CB 0.091 42.114 42.059 -0.059 0.000 1.090 47 L HN 0.581 nan 8.230 nan 0.000 0.489 48 I N -1.061 119.672 120.570 0.272 0.000 2.689 48 I HA 0.355 4.523 4.170 -0.004 0.000 0.299 48 I C -1.083 175.312 176.117 0.464 0.000 1.059 48 I CA -0.982 60.543 61.300 0.375 0.000 1.055 48 I CB 2.170 40.409 38.000 0.399 0.000 1.243 48 I HN 0.045 nan 8.210 nan 0.000 0.425 49 Y N 2.859 123.249 120.300 0.150 0.000 2.705 49 Y HA 0.727 5.274 4.550 -0.004 0.000 0.332 49 Y C 0.146 176.114 175.900 0.113 0.000 1.221 49 Y CA -1.790 56.392 58.100 0.135 0.000 1.059 49 Y CB 0.840 39.333 38.460 0.054 0.000 1.298 49 Y HN 0.774 nan 8.280 nan 0.000 0.459 50 A N 0.565 123.289 122.820 -0.160 0.000 2.832 50 A HA 0.130 4.448 4.320 -0.004 0.000 0.280 50 A C 1.681 179.155 177.584 -0.183 0.000 1.464 50 A CA 2.513 54.342 52.037 -0.346 0.000 0.804 50 A CB -2.321 16.272 19.000 -0.678 0.000 1.020 50 A HN 2.782 nan 8.150 nan 0.000 0.563 51 A N -3.033 119.760 122.820 -0.046 0.000 4.115 51 A HA -0.128 4.189 4.320 -0.004 0.000 0.268 51 A C 1.985 179.673 177.584 0.174 0.000 0.917 51 A CA 2.984 55.077 52.037 0.094 0.000 1.090 51 A CB -2.159 16.949 19.000 0.180 0.000 1.067 51 A HN 2.685 nan 8.150 nan 0.000 0.828 52 S N -4.460 111.282 115.700 0.071 0.000 2.506 52 S HA 0.254 4.722 4.470 -0.004 0.000 0.255 52 S C 0.138 174.764 174.600 0.043 0.000 0.976 52 S CA 0.906 59.161 58.200 0.092 0.000 1.493 52 S CB -0.430 62.816 63.200 0.077 0.000 1.241 52 S HN 0.935 nan 8.310 nan 0.000 0.655 53 T N 4.055 118.568 114.554 -0.069 0.000 2.779 53 T HA 0.525 4.873 4.350 -0.004 0.000 0.296 53 T C -0.173 174.636 174.700 0.182 0.000 0.938 53 T CA -0.095 61.980 62.100 -0.043 0.000 1.119 53 T CB 0.553 69.220 68.868 -0.335 0.000 0.891 53 T HN 0.189 nan 8.240 nan 0.000 0.526 54 L N 3.625 124.952 121.223 0.174 0.000 2.439 54 L HA 0.251 4.589 4.340 -0.004 0.000 0.269 54 L C 0.745 177.740 176.870 0.207 0.000 1.179 54 L CA 0.214 55.161 54.840 0.179 0.000 0.828 54 L CB 0.425 42.555 42.059 0.118 0.000 1.106 54 L HN 0.592 nan 8.230 nan 0.000 0.467 55 D N -0.180 120.296 120.400 0.125 0.000 2.354 55 D HA 0.142 4.780 4.640 -0.004 0.000 0.247 55 D C -0.281 176.025 176.300 0.010 0.000 1.138 55 D CA -0.055 53.964 54.000 0.031 0.000 0.958 55 D CB 0.921 41.681 40.800 -0.067 0.000 1.144 55 D HN 0.437 nan 8.370 nan 0.000 0.458 56 S N 0.097 115.786 115.700 -0.017 0.000 2.509 56 S HA 0.376 4.844 4.470 -0.004 0.000 0.287 56 S C 1.109 175.696 174.600 -0.022 0.000 1.248 56 S CA 0.757 58.950 58.200 -0.011 0.000 1.089 56 S CB -0.615 62.572 63.200 -0.023 0.000 0.900 56 S HN 0.668 nan 8.310 nan 0.000 0.496 57 G N 3.559 112.353 108.800 -0.010 0.000 2.313 57 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.215 57 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.215 57 G C 0.119 175.006 174.900 -0.021 0.000 1.023 57 G CA -0.166 44.925 45.100 -0.015 0.000 0.626 57 G HN 0.962 nan 8.290 nan 0.000 0.503 58 V N 3.786 123.675 119.914 -0.041 0.000 2.599 58 V HA 0.319 4.437 4.120 -0.004 0.000 0.300 58 V C -1.348 174.750 176.094 0.007 0.000 1.034 58 V CA -0.386 61.862 62.300 -0.086 0.000 1.115 58 V CB 0.931 32.667 31.823 -0.144 0.000 0.934 58 V HN 0.232 nan 8.190 nan 0.000 0.485 59 P HA 0.070 nan 4.420 nan 0.000 0.264 59 P C 0.122 177.543 177.300 0.202 0.000 1.193 59 P CA -0.178 63.017 63.100 0.159 0.000 0.763 59 P CB 0.370 32.227 31.700 0.261 0.000 0.810 60 K N 2.294 122.770 120.400 0.126 0.000 2.664 60 K HA -0.125 4.193 4.320 -0.004 0.000 0.193 60 K C 1.345 178.005 176.600 0.100 0.000 1.028 60 K CA 0.663 57.014 56.287 0.106 0.000 1.005 60 K CB -0.497 32.042 32.500 0.065 0.000 0.815 60 K HN 0.447 nan 8.250 nan 0.000 0.496 61 R N -1.289 119.289 120.500 0.131 0.000 2.334 61 R HA 0.192 4.529 4.340 -0.004 0.000 0.216 61 R C -0.363 175.893 176.300 -0.073 0.000 0.905 61 R CA -0.145 55.964 56.100 0.016 0.000 1.064 61 R CB 0.123 30.402 30.300 -0.034 0.000 1.046 61 R HN -0.102 nan 8.270 nan 0.000 0.508 62 F N 1.772 121.710 119.950 -0.019 0.000 2.425 62 F HA 0.440 4.965 4.527 -0.005 0.000 0.331 62 F C 0.179 175.960 175.800 -0.031 0.000 1.085 62 F CA -0.424 57.551 58.000 -0.042 0.000 1.028 62 F CB 2.069 41.060 39.000 -0.016 0.000 1.177 62 F HN 0.074 nan 8.300 nan 0.000 0.487 63 S N 0.985 116.741 115.700 0.093 0.000 2.652 63 S HA 0.660 5.128 4.470 -0.004 0.000 0.273 63 S C -0.720 173.907 174.600 0.044 0.000 1.172 63 S CA -0.925 57.315 58.200 0.067 0.000 1.009 63 S CB 0.793 64.011 63.200 0.030 0.000 1.094 63 S HN 0.955 nan 8.310 nan 0.000 0.471 64 G N 1.432 110.296 108.800 0.107 0.000 2.477 64 G HA2 0.753 4.711 3.960 -0.004 0.000 0.304 64 G HA3 0.753 4.711 3.960 -0.004 0.000 0.304 64 G C -0.342 174.651 174.900 0.156 0.000 1.175 64 G CA -0.355 44.847 45.100 0.170 0.000 0.907 64 G HN 1.813 nan 8.290 nan 0.000 0.509 65 S N -0.700 115.119 115.700 0.199 0.000 2.567 65 S HA 0.719 5.187 4.470 -0.004 0.000 0.270 65 S C -0.872 173.809 174.600 0.136 0.000 1.152 65 S CA -1.124 57.155 58.200 0.131 0.000 0.835 65 S CB 2.000 65.240 63.200 0.066 0.000 1.115 65 S HN 1.234 nan 8.310 nan 0.000 0.459 66 R N -0.466 120.046 120.500 0.020 0.000 2.673 66 R HA 0.826 5.163 4.340 -0.004 0.000 0.281 66 R C -1.490 174.696 176.300 -0.189 0.000 0.991 66 R CA -0.598 55.382 56.100 -0.200 0.000 0.896 66 R CB 1.942 31.988 30.300 -0.423 0.000 1.201 66 R HN 1.058 nan 8.270 nan 0.000 0.457 67 S N 1.461 117.023 115.700 -0.231 0.000 2.673 67 S HA 0.606 5.074 4.470 -0.004 0.000 0.256 67 S C 0.461 174.962 174.600 -0.164 0.000 1.141 67 S CA 0.058 58.171 58.200 -0.145 0.000 1.109 67 S CB 1.165 64.320 63.200 -0.075 0.000 1.101 67 S HN 1.480 nan 8.310 nan 0.000 0.471 68 G N 3.127 111.830 108.800 -0.160 0.000 2.552 68 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.267 68 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.267 68 G C 0.362 175.152 174.900 -0.184 0.000 1.174 68 G CA -0.008 45.018 45.100 -0.123 0.000 0.955 68 G HN 1.554 nan 8.290 nan 0.000 0.546 69 S N 1.553 117.182 115.700 -0.119 0.000 2.624 69 S HA 0.473 4.941 4.470 -0.004 0.000 0.246 69 S C -0.649 173.938 174.600 -0.022 0.000 1.072 69 S CA 0.137 58.299 58.200 -0.064 0.000 1.045 69 S CB 0.389 63.612 63.200 0.039 0.000 0.851 69 S HN 0.493 nan 8.310 nan 0.000 0.480 70 D N 0.964 121.277 120.400 -0.145 0.000 2.425 70 D HA 0.431 5.069 4.640 -0.004 0.000 0.240 70 D C -1.115 175.121 176.300 -0.107 0.000 1.080 70 D CA -0.194 53.793 54.000 -0.021 0.000 0.836 70 D CB 0.911 41.706 40.800 -0.008 0.000 1.125 70 D HN 0.170 nan 8.370 nan 0.000 0.525 71 Y N 0.826 121.196 120.300 0.116 0.000 2.393 71 Y HA 0.607 5.155 4.550 -0.004 0.000 0.341 71 Y C 0.147 176.228 175.900 0.302 0.000 0.988 71 Y CA -0.682 57.525 58.100 0.179 0.000 1.078 71 Y CB 2.025 40.573 38.460 0.147 0.000 1.203 71 Y HN 0.197 nan 8.280 nan 0.000 0.453 72 S N 2.978 118.932 115.700 0.424 0.000 2.536 72 S HA 0.579 5.047 4.470 -0.004 0.000 0.287 72 S C -1.875 172.819 174.600 0.156 0.000 1.101 72 S CA -0.651 57.733 58.200 0.307 0.000 0.950 72 S CB 1.861 65.135 63.200 0.123 0.000 1.056 72 S HN 0.473 nan 8.310 nan 0.000 0.481 73 L N 2.785 123.885 121.223 -0.206 0.000 2.305 73 L HA 0.681 5.019 4.340 -0.004 0.000 0.284 73 L C -0.757 175.889 176.870 -0.374 0.000 1.013 73 L CA 0.209 54.731 54.840 -0.530 0.000 0.819 73 L CB 1.141 42.347 42.059 -1.421 0.000 1.227 73 L HN 0.653 nan 8.230 nan 0.000 0.417 74 T N 6.776 121.178 114.554 -0.254 0.000 2.791 74 T HA 0.543 4.891 4.350 -0.004 0.000 0.288 74 T C 0.080 174.588 174.700 -0.319 0.000 0.999 74 T CA -0.101 61.855 62.100 -0.241 0.000 0.952 74 T CB 0.612 69.392 68.868 -0.146 0.000 0.938 74 T HN 0.438 nan 8.240 nan 0.000 0.444 75 I N 4.004 124.325 120.570 -0.416 0.000 2.307 75 I HA 0.207 4.375 4.170 -0.004 0.000 0.287 75 I C 0.690 176.591 176.117 -0.359 0.000 1.054 75 I CA -0.603 60.350 61.300 -0.578 0.000 1.218 75 I CB 0.574 38.156 38.000 -0.697 0.000 1.398 75 I HN 0.611 nan 8.210 nan 0.000 0.475 76 S N 3.953 119.485 115.700 -0.280 0.000 2.465 76 S HA 0.331 4.798 4.470 -0.004 0.000 0.279 76 S C 0.331 174.837 174.600 -0.158 0.000 1.201 76 S CA -0.535 57.560 58.200 -0.175 0.000 1.053 76 S CB 1.393 64.520 63.200 -0.122 0.000 0.953 76 S HN 0.741 nan 8.310 nan 0.000 0.488 77 S N 2.828 118.454 115.700 -0.122 0.000 3.772 77 S HA -0.127 4.341 4.470 -0.004 0.000 0.595 77 S C -0.083 174.457 174.600 -0.099 0.000 0.670 77 S CA -0.435 57.711 58.200 -0.091 0.000 1.415 77 S CB -1.738 61.422 63.200 -0.066 0.000 0.866 77 S HN 0.777 nan 8.310 nan 0.000 0.842 78 L N 3.937 125.106 121.223 -0.090 0.000 2.426 78 L HA 0.421 4.759 4.340 -0.004 0.000 0.271 78 L C 0.968 177.826 176.870 -0.021 0.000 1.169 78 L CA 0.214 55.015 54.840 -0.065 0.000 0.836 78 L CB 0.537 42.570 42.059 -0.044 0.000 1.112 78 L HN 0.628 nan 8.230 nan 0.000 0.465 79 E N 0.351 120.559 120.200 0.013 0.000 2.392 79 E HA 0.236 4.584 4.350 -0.004 0.000 0.269 79 E C 0.344 176.984 176.600 0.066 0.000 0.924 79 E CA -0.587 55.831 56.400 0.030 0.000 0.784 79 E CB 1.596 31.319 29.700 0.038 0.000 1.292 79 E HN 0.578 nan 8.360 nan 0.000 0.447 80 S N 0.445 116.178 115.700 0.055 0.000 2.440 80 S HA -0.239 4.229 4.470 -0.004 0.000 0.240 80 S C 1.343 176.043 174.600 0.166 0.000 1.014 80 S CA 1.487 59.736 58.200 0.082 0.000 0.980 80 S CB -0.432 62.783 63.200 0.024 0.000 0.775 80 S HN 0.489 nan 8.310 nan 0.000 0.499 81 E N 1.589 121.877 120.200 0.147 0.000 2.265 81 E HA -0.115 4.233 4.350 -0.004 0.000 0.196 81 E C 1.067 177.798 176.600 0.220 0.000 0.996 81 E CA 1.203 57.702 56.400 0.165 0.000 0.832 81 E CB -0.197 29.589 29.700 0.143 0.000 0.756 81 E HN 0.565 nan 8.360 nan 0.000 0.491 82 D N 0.096 120.650 120.400 0.257 0.000 2.348 82 D HA -0.056 4.582 4.640 -0.004 0.000 0.211 82 D C 0.170 176.673 176.300 0.339 0.000 0.998 82 D CA 0.054 54.258 54.000 0.341 0.000 0.873 82 D CB -0.227 40.716 40.800 0.237 0.000 0.925 82 D HN 0.156 nan 8.370 nan 0.000 0.524 83 F N 1.915 121.943 119.950 0.129 0.000 2.506 83 F HA 0.361 4.887 4.527 -0.003 0.000 0.369 83 F C 0.149 175.991 175.800 0.070 0.000 1.114 83 F CA -0.519 57.539 58.000 0.097 0.000 1.121 83 F CB 0.035 39.064 39.000 0.048 0.000 1.104 83 F HN -0.024 nan 8.300 nan 0.000 0.564 84 A N 4.152 126.754 122.820 -0.364 0.000 4.056 84 A HA 0.543 4.861 4.320 -0.004 0.000 0.277 84 A C -1.802 175.549 177.584 -0.389 0.000 1.037 84 A CA -0.742 50.959 52.037 -0.560 0.000 0.572 84 A CB 0.385 19.101 19.000 -0.473 0.000 1.685 84 A HN 0.468 nan 8.150 nan 0.000 0.799 85 D N -0.624 119.493 120.400 -0.472 0.000 2.757 85 D HA 0.662 5.300 4.640 -0.004 0.000 0.249 85 D C -1.831 174.102 176.300 -0.612 0.000 1.168 85 D CA 0.296 54.059 54.000 -0.395 0.000 0.870 85 D CB 1.211 41.796 40.800 -0.358 0.000 1.411 85 D HN 0.319 nan 8.370 nan 0.000 0.525 86 Y N 1.146 121.276 120.300 -0.284 0.000 2.457 86 Y HA 0.595 5.143 4.550 -0.004 0.000 0.333 86 Y C -0.482 175.288 175.900 -0.217 0.000 1.119 86 Y CA -0.584 57.457 58.100 -0.098 0.000 1.143 86 Y CB 1.265 39.762 38.460 0.062 0.000 1.230 86 Y HN 0.260 nan 8.280 nan 0.000 0.469 87 Y N 0.193 120.760 120.300 0.444 0.000 2.504 87 Y HA 0.507 5.055 4.550 -0.003 0.000 0.344 87 Y C -0.469 175.599 175.900 0.280 0.000 1.023 87 Y CA -1.677 56.617 58.100 0.324 0.000 1.020 87 Y CB 1.478 40.036 38.460 0.163 0.000 1.282 87 Y HN 0.762 nan 8.280 nan 0.000 0.454 88 c N 2.187 120.848 118.600 0.102 0.000 2.366 88 c HA 0.902 5.470 4.570 -0.004 0.000 0.345 88 c C -0.753 173.268 174.090 -0.115 0.000 1.209 88 c CA -0.964 55.065 56.329 -0.500 0.000 2.050 88 c CB 0.580 42.439 42.510 -1.085 0.000 2.359 88 c HN 0.775 nan 8.230 nan 0.000 0.527 89 L N 3.267 124.387 121.223 -0.172 0.000 2.409 89 L HA 0.624 4.962 4.340 -0.004 0.000 0.272 89 L C -0.574 176.190 176.870 -0.176 0.000 0.980 89 L CA -0.190 54.546 54.840 -0.172 0.000 0.826 89 L CB 1.924 43.914 42.059 -0.115 0.000 1.268 89 L HN 0.973 nan 8.230 nan 0.000 0.407 90 Q N 3.638 123.323 119.800 -0.193 0.000 2.307 90 Q HA 0.481 4.819 4.340 -0.004 0.000 0.262 90 Q C -1.236 174.749 176.000 -0.024 0.000 0.961 90 Q CA -0.203 55.495 55.803 -0.176 0.000 0.882 90 Q CB 1.224 29.849 28.738 -0.189 0.000 1.264 90 Q HN 0.623 nan 8.270 nan 0.000 0.446 91 Y N 0.418 120.718 120.300 -0.001 0.000 2.699 91 Y HA 0.786 5.334 4.550 -0.004 0.000 0.282 91 Y C 0.600 176.614 175.900 0.190 0.000 1.058 91 Y CA -0.500 57.641 58.100 0.068 0.000 1.194 91 Y CB 0.056 38.447 38.460 -0.114 0.000 1.193 91 Y HN 0.676 nan 8.280 nan 0.000 0.562 92 A N 0.050 122.837 122.820 -0.056 0.000 1.956 92 A HA 0.253 4.571 4.320 -0.004 0.000 0.212 92 A C 0.917 178.418 177.584 -0.139 0.000 1.188 92 A CA 0.827 52.692 52.037 -0.287 0.000 0.675 92 A CB -0.099 18.668 19.000 -0.388 0.000 0.845 92 A HN 0.350 nan 8.150 nan 0.000 0.455 93 S N -1.643 114.021 115.700 -0.061 0.000 2.557 93 S HA 0.473 4.941 4.470 -0.004 0.000 0.291 93 S C 0.826 175.251 174.600 -0.293 0.000 1.116 93 S CA 0.329 58.451 58.200 -0.130 0.000 0.992 93 S CB 1.428 64.547 63.200 -0.135 0.000 1.028 93 S HN 0.628 nan 8.310 nan 0.000 0.484 94 S N 4.298 119.772 115.700 -0.376 0.000 2.225 94 S HA -0.153 4.314 4.470 -0.004 0.000 0.410 94 S C -1.726 172.343 174.600 -0.886 0.000 1.068 94 S CA 2.104 59.925 58.200 -0.631 0.000 2.275 94 S CB -1.469 61.537 63.200 -0.323 0.000 1.740 94 S HN 0.789 nan 8.310 nan 0.000 0.508 95 P HA 0.109 nan 4.420 nan 0.000 0.263 95 P C -1.139 175.972 177.300 -0.315 0.000 1.276 95 P CA 0.126 63.025 63.100 -0.335 0.000 0.986 95 P CB -0.756 30.840 31.700 -0.173 0.000 1.105 96 Y N 2.020 122.268 120.300 -0.087 0.000 2.605 96 Y HA 0.129 4.677 4.550 -0.003 0.000 0.336 96 Y C 1.637 177.411 175.900 -0.210 0.000 1.111 96 Y CA 0.162 58.167 58.100 -0.159 0.000 1.422 96 Y CB -0.307 38.042 38.460 -0.184 0.000 1.193 96 Y HN 0.279 nan 8.280 nan 0.000 0.526 97 T N 1.077 115.585 114.554 -0.078 0.000 2.824 97 T HA 0.669 5.017 4.350 -0.004 0.000 0.280 97 T C -0.666 173.916 174.700 -0.196 0.000 0.995 97 T CA -0.820 61.228 62.100 -0.087 0.000 1.009 97 T CB 0.922 69.769 68.868 -0.033 0.000 0.955 97 T HN 0.211 nan 8.240 nan 0.000 0.452 98 F N 0.927 120.878 119.950 0.001 0.000 2.432 98 F HA 0.647 5.172 4.527 -0.003 0.000 0.329 98 F C 1.376 177.183 175.800 0.011 0.000 1.076 98 F CA -0.374 57.616 58.000 -0.017 0.000 1.018 98 F CB 1.267 40.224 39.000 -0.072 0.000 1.201 98 F HN 0.966 nan 8.300 nan 0.000 0.489 99 G N 0.497 109.449 108.800 0.253 0.000 2.590 99 G HA2 0.331 4.289 3.960 -0.004 0.000 0.276 99 G HA3 0.331 4.289 3.960 -0.004 0.000 0.276 99 G C 1.008 176.070 174.900 0.271 0.000 1.337 99 G CA -0.071 45.146 45.100 0.195 0.000 1.030 99 G HN 0.878 nan 8.290 nan 0.000 0.534 100 G N -1.759 107.180 108.800 0.233 0.000 2.441 100 G HA2 0.490 4.448 3.960 -0.004 0.000 0.212 100 G HA3 0.490 4.448 3.960 -0.004 0.000 0.212 100 G C 0.809 175.885 174.900 0.292 0.000 1.164 100 G CA 0.997 46.232 45.100 0.224 0.000 0.811 100 G HN 1.968 nan 8.290 nan 0.000 0.535 101 G N -2.326 106.611 108.800 0.228 0.000 2.375 101 G HA2 0.385 4.343 3.960 -0.004 0.000 0.663 101 G HA3 0.385 4.343 3.960 -0.004 0.000 0.663 101 G C -1.012 173.898 174.900 0.016 0.000 1.391 101 G CA -0.266 44.834 45.100 0.001 0.000 0.949 101 G HN 0.604 nan 8.290 nan 0.000 0.646 102 T N 1.231 115.757 114.554 -0.047 0.000 3.143 102 T HA 0.523 4.871 4.350 -0.004 0.000 0.312 102 T C -0.630 174.079 174.700 0.015 0.000 0.986 102 T CA -0.679 61.443 62.100 0.038 0.000 1.024 102 T CB 1.532 70.460 68.868 0.100 0.000 1.030 102 T HN 0.498 nan 8.240 nan 0.000 0.448 103 K N 2.593 123.005 120.400 0.020 0.000 2.266 103 K HA 0.459 4.777 4.320 -0.004 0.000 0.274 103 K C -0.624 176.025 176.600 0.082 0.000 1.090 103 K CA -0.691 55.610 56.287 0.023 0.000 0.925 103 K CB 0.389 32.905 32.500 0.026 0.000 1.225 103 K HN 0.334 nan 8.250 nan 0.000 0.458 104 L N 3.860 125.155 121.223 0.119 0.000 2.363 104 L HA 0.159 4.497 4.340 -0.004 0.000 0.286 104 L C 0.176 177.193 176.870 0.245 0.000 1.106 104 L CA -0.014 54.921 54.840 0.159 0.000 0.859 104 L CB -0.146 42.031 42.059 0.197 0.000 1.223 104 L HN 0.615 nan 8.230 nan 0.000 0.446 105 E N 4.661 125.004 120.200 0.238 0.000 2.267 105 E HA 0.551 4.899 4.350 -0.004 0.000 0.258 105 E C -0.976 175.758 176.600 0.224 0.000 1.074 105 E CA -0.733 55.856 56.400 0.315 0.000 0.915 105 E CB 1.301 31.184 29.700 0.304 0.000 1.186 105 E HN 0.280 nan 8.360 nan 0.000 0.439 106 I N 2.581 123.247 120.570 0.160 0.000 2.390 106 I HA 0.179 4.346 4.170 -0.004 0.000 0.283 106 I C -0.517 175.640 176.117 0.066 0.000 1.016 106 I CA -1.052 60.292 61.300 0.074 0.000 1.151 106 I CB 0.630 38.618 38.000 -0.021 0.000 1.293 106 I HN 0.634 nan 8.210 nan 0.000 0.458 107 L N 7.954 129.234 121.223 0.094 0.000 2.615 107 L HA 0.029 4.367 4.340 -0.004 0.000 0.284 107 L C 0.497 177.277 176.870 -0.151 0.000 1.237 107 L CA 1.050 55.943 54.840 0.088 0.000 0.905 107 L CB -0.185 41.919 42.059 0.075 0.000 1.149 107 L HN 0.824 nan 8.230 nan 0.000 0.499 108 R N 4.318 124.527 120.500 -0.486 0.000 2.739 108 R HA 0.788 5.126 4.340 -0.004 0.000 0.271 108 R C -1.323 174.659 176.300 -0.529 0.000 1.010 108 R CA -0.467 55.292 56.100 -0.569 0.000 0.897 108 R CB 1.140 31.041 30.300 -0.665 0.000 1.236 108 R HN 0.706 nan 8.270 nan 0.000 0.466 109 A N 2.843 125.504 122.820 -0.266 0.000 2.491 109 A HA 0.186 4.504 4.320 -0.004 0.000 0.261 109 A C -0.483 177.068 177.584 -0.056 0.000 1.101 109 A CA -0.047 51.925 52.037 -0.109 0.000 0.772 109 A CB -0.216 18.747 19.000 -0.062 0.000 1.043 109 A HN 0.795 nan 8.150 nan 0.000 0.501 110 D N 0.560 121.022 120.400 0.103 0.000 2.677 110 D HA 0.210 4.848 4.640 -0.004 0.000 0.212 110 D C 0.275 176.706 176.300 0.218 0.000 1.218 110 D CA 2.252 56.410 54.000 0.265 0.000 0.855 110 D CB 0.167 41.080 40.800 0.187 0.000 1.222 110 D HN 1.067 nan 8.370 nan 0.000 0.540 111 A N 0.091 123.125 122.820 0.356 0.000 2.511 111 A HA 0.613 4.931 4.320 -0.004 0.000 0.292 111 A C -0.501 177.329 177.584 0.410 0.000 1.045 111 A CA -0.213 52.001 52.037 0.296 0.000 0.870 111 A CB 0.866 19.999 19.000 0.222 0.000 1.361 111 A HN 0.655 nan 8.150 nan 0.000 0.396 112 A N 4.601 127.612 122.820 0.319 0.000 2.425 112 A HA 0.705 5.022 4.320 -0.004 0.000 0.249 112 A C -1.643 176.064 177.584 0.204 0.000 1.084 112 A CA -0.914 51.321 52.037 0.330 0.000 0.781 112 A CB -0.368 18.756 19.000 0.206 0.000 1.019 112 A HN 0.651 nan 8.150 nan 0.000 0.490 113 P HA 0.159 nan 4.420 nan 0.000 0.272 113 P C -0.425 176.895 177.300 0.033 0.000 1.254 113 P CA 0.103 63.208 63.100 0.009 0.000 0.795 113 P CB 0.448 31.975 31.700 -0.288 0.000 1.022 114 T N 0.108 114.686 114.554 0.040 0.000 3.241 114 T HA 0.258 4.606 4.350 -0.004 0.000 0.387 114 T C -0.072 174.660 174.700 0.054 0.000 1.451 114 T CA -0.429 61.699 62.100 0.047 0.000 1.363 114 T CB -0.176 68.730 68.868 0.063 0.000 1.074 114 T HN 0.082 nan 8.240 nan 0.000 0.598 115 V N 3.241 123.167 119.914 0.019 0.000 2.585 115 V HA 0.335 4.452 4.120 -0.004 0.000 0.296 115 V C 0.457 176.598 176.094 0.079 0.000 1.035 115 V CA -0.209 62.107 62.300 0.026 0.000 1.084 115 V CB 0.415 32.211 31.823 -0.045 0.000 0.953 115 V HN 0.897 nan 8.190 nan 0.000 0.483 116 S N 5.585 121.388 115.700 0.172 0.000 2.776 116 S HA 0.557 5.025 4.470 -0.004 0.000 0.284 116 S C -0.665 174.111 174.600 0.292 0.000 1.160 116 S CA -0.481 57.838 58.200 0.199 0.000 1.051 116 S CB 1.343 64.731 63.200 0.314 0.000 1.037 116 S HN 0.673 nan 8.310 nan 0.000 0.485 117 I N 3.229 123.869 120.570 0.117 0.000 2.428 117 I HA 0.564 4.732 4.170 -0.004 0.000 0.289 117 I C -1.612 174.529 176.117 0.040 0.000 1.019 117 I CA -0.657 60.756 61.300 0.188 0.000 1.351 117 I CB 0.308 38.426 38.000 0.197 0.000 1.412 117 I HN 0.545 nan 8.210 nan 0.000 0.513 118 F N 7.661 127.551 119.950 -0.100 0.000 2.507 118 F HA 0.550 5.075 4.527 -0.004 0.000 0.328 118 F C -2.252 173.308 175.800 -0.401 0.000 1.136 118 F CA -2.483 55.384 58.000 -0.222 0.000 0.930 118 F CB 1.137 40.038 39.000 -0.164 0.000 1.166 118 F HN 0.313 nan 8.300 nan 0.000 0.436 119 P HA 0.254 nan 4.420 nan 0.000 0.274 119 P C -2.572 174.512 177.300 -0.361 0.000 1.256 119 P CA -1.256 61.355 63.100 -0.815 0.000 0.795 119 P CB 0.149 31.173 31.700 -1.126 0.000 1.038 120 P HA 0.014 nan 4.420 nan 0.000 0.267 120 P C -0.190 177.018 177.300 -0.153 0.000 1.200 120 P CA 0.244 63.158 63.100 -0.310 0.000 0.772 120 P CB 0.104 31.511 31.700 -0.489 0.000 0.855 121 S N 0.647 116.280 115.700 -0.112 0.000 2.580 121 S HA 0.111 4.579 4.470 -0.004 0.000 0.274 121 S C 1.269 175.850 174.600 -0.032 0.000 1.329 121 S CA 0.071 58.239 58.200 -0.053 0.000 1.036 121 S CB 0.493 63.667 63.200 -0.044 0.000 0.919 121 S HN 0.449 nan 8.310 nan 0.000 0.515 122 S N 1.443 117.138 115.700 -0.009 0.000 2.447 122 S HA -0.091 4.377 4.470 -0.004 0.000 0.233 122 S C 1.220 175.821 174.600 0.002 0.000 1.006 122 S CA 0.807 59.012 58.200 0.007 0.000 0.957 122 S CB -0.580 62.628 63.200 0.014 0.000 0.773 122 S HN 0.808 nan 8.310 nan 0.000 0.507 123 E N 1.748 121.943 120.200 -0.007 0.000 2.046 123 E HA -0.102 4.245 4.350 -0.004 0.000 0.190 123 E C 2.233 178.824 176.600 -0.015 0.000 0.982 123 E CA 1.173 57.567 56.400 -0.009 0.000 0.800 123 E CB -0.346 29.347 29.700 -0.010 0.000 0.756 123 E HN 0.690 nan 8.360 nan 0.000 0.449 124 Q N 0.434 120.217 119.800 -0.030 0.000 2.124 124 Q HA -0.159 4.179 4.340 -0.004 0.000 0.202 124 Q C 2.118 178.099 176.000 -0.031 0.000 0.977 124 Q CA 1.001 56.779 55.803 -0.042 0.000 0.850 124 Q CB -0.077 28.616 28.738 -0.074 0.000 0.901 124 Q HN 0.305 nan 8.270 nan 0.000 0.429 125 L N 0.459 121.671 121.223 -0.018 0.000 2.042 125 L HA -0.194 4.144 4.340 -0.004 0.000 0.210 125 L C 2.647 179.529 176.870 0.020 0.000 1.076 125 L CA 1.862 56.711 54.840 0.015 0.000 0.749 125 L CB -0.788 41.304 42.059 0.055 0.000 0.893 125 L HN 0.478 nan 8.230 nan 0.000 0.432 126 T N -5.161 109.401 114.554 0.013 0.000 3.072 126 T HA -0.044 4.304 4.350 -0.004 0.000 0.266 126 T C 1.690 176.394 174.700 0.006 0.000 1.127 126 T CA 0.990 63.097 62.100 0.012 0.000 1.107 126 T CB -0.072 68.802 68.868 0.010 0.000 0.910 126 T HN 0.171 nan 8.240 nan 0.000 0.513 127 S N 0.419 116.118 115.700 -0.002 0.000 2.527 127 S HA 0.426 4.894 4.470 -0.004 0.000 0.222 127 S C 1.944 176.542 174.600 -0.004 0.000 0.985 127 S CA 0.421 58.618 58.200 -0.006 0.000 0.921 127 S CB -0.222 62.968 63.200 -0.016 0.000 0.772 127 S HN 0.945 nan 8.310 nan 0.000 0.529 128 G N 0.893 109.695 108.800 0.003 0.000 2.349 128 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.213 128 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.213 128 G C 0.387 175.290 174.900 0.005 0.000 1.044 128 G CA -0.308 44.797 45.100 0.009 0.000 0.633 128 G HN 0.811 nan 8.290 nan 0.000 0.506 129 G N 0.020 108.809 108.800 -0.018 0.000 2.580 129 G HA2 0.739 4.697 3.960 -0.004 0.000 0.278 129 G HA3 0.739 4.697 3.960 -0.004 0.000 0.278 129 G C -0.083 174.770 174.900 -0.077 0.000 1.212 129 G CA 0.491 45.565 45.100 -0.044 0.000 0.939 129 G HN 1.794 nan 8.290 nan 0.000 0.513 130 A N -0.271 122.463 122.820 -0.144 0.000 2.485 130 A HA 0.651 4.969 4.320 -0.004 0.000 0.285 130 A C -0.515 176.860 177.584 -0.348 0.000 1.045 130 A CA -0.420 51.439 52.037 -0.297 0.000 0.792 130 A CB 1.268 20.046 19.000 -0.369 0.000 1.307 130 A HN 0.815 nan 8.150 nan 0.000 0.406 131 S N 0.998 116.485 115.700 -0.355 0.000 2.552 131 S HA 0.531 4.998 4.470 -0.004 0.000 0.314 131 S C -0.462 173.920 174.600 -0.364 0.000 1.099 131 S CA -0.483 57.518 58.200 -0.332 0.000 1.070 131 S CB 1.588 64.643 63.200 -0.241 0.000 0.998 131 S HN 0.760 nan 8.310 nan 0.000 0.474 132 V N 4.329 124.007 119.914 -0.392 0.000 2.288 132 V HA 0.269 4.387 4.120 -0.004 0.000 0.266 132 V C 0.256 176.271 176.094 -0.131 0.000 1.048 132 V CA -0.561 61.593 62.300 -0.244 0.000 0.842 132 V CB 0.656 32.392 31.823 -0.144 0.000 1.064 132 V HN 0.672 nan 8.190 nan 0.000 0.472 133 V N 3.605 123.432 119.914 -0.145 0.000 2.881 133 V HA 0.261 4.379 4.120 -0.004 0.000 0.303 133 V C 0.324 176.366 176.094 -0.087 0.000 1.070 133 V CA -0.141 62.014 62.300 -0.241 0.000 1.074 133 V CB 1.588 33.050 31.823 -0.602 0.000 1.012 133 V HN 0.976 nan 8.190 nan 0.000 0.482 134 c N 5.855 124.365 118.600 -0.150 0.000 3.027 134 c HA 0.516 5.084 4.570 -0.004 0.000 0.350 134 c C -0.627 173.394 174.090 -0.115 0.000 1.042 134 c CA -1.032 55.286 56.329 -0.018 0.000 1.350 134 c CB -0.982 41.598 42.510 0.117 0.000 1.809 134 c HN 0.617 nan 8.230 nan 0.000 0.513 135 F N 4.477 124.467 119.950 0.067 0.000 2.418 135 F HA 0.596 5.122 4.527 -0.002 0.000 0.341 135 F C 0.313 176.106 175.800 -0.012 0.000 1.120 135 F CA -0.389 57.615 58.000 0.008 0.000 1.232 135 F CB 0.741 39.750 39.000 0.014 0.000 1.175 135 F HN 0.299 nan 8.300 nan 0.000 0.569 136 L N 3.707 125.022 121.223 0.153 0.000 2.442 136 L HA 0.316 4.654 4.340 -0.004 0.000 0.261 136 L C -0.444 176.481 176.870 0.090 0.000 1.000 136 L CA -0.104 54.729 54.840 -0.011 0.000 0.882 136 L CB 0.885 42.786 42.059 -0.263 0.000 1.207 136 L HN 0.558 nan 8.230 nan 0.000 0.443 137 N N 1.872 120.647 118.700 0.124 0.000 2.492 137 N HA 0.295 5.033 4.740 -0.004 0.000 0.289 137 N C -0.184 175.463 175.510 0.229 0.000 1.133 137 N CA -0.769 52.382 53.050 0.168 0.000 0.961 137 N CB 0.762 39.295 38.487 0.077 0.000 1.186 137 N HN 0.518 nan 8.380 nan 0.000 0.493 138 N N 0.103 118.919 118.700 0.194 0.000 2.708 138 N HA -0.226 4.512 4.740 -0.004 0.000 0.251 138 N C -0.886 174.751 175.510 0.213 0.000 1.017 138 N CA 0.506 53.638 53.050 0.137 0.000 0.742 138 N CB -1.318 37.213 38.487 0.074 0.000 0.943 138 N HN 0.357 nan 8.380 nan 0.000 0.539 139 F N -1.442 118.543 119.950 0.058 0.000 2.377 139 F HA 0.826 5.351 4.527 -0.004 0.000 0.335 139 F C 0.027 175.968 175.800 0.235 0.000 1.099 139 F CA -1.558 56.482 58.000 0.067 0.000 1.072 139 F CB 0.703 39.601 39.000 -0.171 0.000 1.417 139 F HN 0.020 nan 8.300 nan 0.000 0.495 140 Y N 0.658 121.092 120.300 0.223 0.000 2.380 140 Y HA 0.338 4.887 4.550 -0.002 0.000 0.320 140 Y C -3.050 173.122 175.900 0.453 0.000 1.272 140 Y CA -2.219 56.015 58.100 0.223 0.000 1.165 140 Y CB 1.277 39.812 38.460 0.126 0.000 1.319 140 Y HN 0.543 nan 8.280 nan 0.000 0.443 141 P HA 0.082 nan 4.420 nan 0.000 0.282 141 P C -0.057 177.147 177.300 -0.161 0.000 1.286 141 P CA 0.008 62.824 63.100 -0.473 0.000 0.777 141 P CB 1.192 32.776 31.700 -0.193 0.000 1.184 142 K N -0.552 119.596 120.400 -0.420 0.000 2.217 142 K HA -0.043 4.275 4.320 -0.004 0.000 0.202 142 K C 0.132 176.875 176.600 0.239 0.000 1.051 142 K CA 0.585 56.611 56.287 -0.436 0.000 0.952 142 K CB -0.241 31.606 32.500 -1.088 0.000 0.736 142 K HN 0.378 nan 8.250 nan 0.000 0.453 143 D N 1.613 122.098 120.400 0.141 0.000 2.451 143 D HA -0.020 4.618 4.640 -0.004 0.000 0.254 143 D C -0.336 176.200 176.300 0.394 0.000 1.204 143 D CA 0.891 55.032 54.000 0.235 0.000 0.896 143 D CB 0.634 41.519 40.800 0.141 0.000 1.136 143 D HN 0.245 nan 8.370 nan 0.000 0.499 144 I N 2.080 122.886 120.570 0.393 0.000 2.722 144 I HA 0.135 4.303 4.170 -0.004 0.000 0.292 144 I C -1.397 174.808 176.117 0.146 0.000 1.267 144 I CA -0.758 60.647 61.300 0.174 0.000 1.036 144 I CB 2.215 40.076 38.000 -0.231 0.000 1.281 144 I HN 0.132 nan 8.210 nan 0.000 0.423 145 N N 5.659 124.394 118.700 0.058 0.000 2.405 145 N HA 0.690 5.428 4.740 -0.004 0.000 0.299 145 N C -2.007 173.474 175.510 -0.047 0.000 1.075 145 N CA -0.330 52.748 53.050 0.047 0.000 0.884 145 N CB 2.091 40.609 38.487 0.052 0.000 1.194 145 N HN 0.310 nan 8.380 nan 0.000 0.491 146 V N 2.852 122.738 119.914 -0.046 0.000 2.588 146 V HA 0.467 4.585 4.120 -0.004 0.000 0.304 146 V C -0.625 175.429 176.094 -0.068 0.000 1.042 146 V CA -0.708 61.519 62.300 -0.121 0.000 0.877 146 V CB 1.754 33.476 31.823 -0.168 0.000 0.996 146 V HN 0.698 nan 8.190 nan 0.000 0.425 147 K N 3.425 123.746 120.400 -0.133 0.000 2.324 147 K HA 0.482 4.800 4.320 -0.004 0.000 0.253 147 K C -1.649 174.857 176.600 -0.157 0.000 0.932 147 K CA -0.520 55.732 56.287 -0.059 0.000 0.799 147 K CB 2.443 34.920 32.500 -0.038 0.000 1.154 147 K HN 0.557 nan 8.250 nan 0.000 0.425 148 W N 1.845 123.143 121.300 -0.003 0.000 2.496 148 W HA 0.368 5.025 4.660 -0.004 0.000 0.327 148 W C -0.171 176.338 176.519 -0.016 0.000 1.086 148 W CA -0.395 56.953 57.345 0.005 0.000 1.222 148 W CB 1.448 30.919 29.460 0.019 0.000 1.304 148 W HN 0.200 nan 8.180 nan 0.000 0.547 149 K N 4.724 125.264 120.400 0.233 0.000 2.723 149 K HA 0.316 4.634 4.320 -0.004 0.000 0.229 149 K C -0.921 175.672 176.600 -0.012 0.000 1.022 149 K CA -0.493 55.841 56.287 0.078 0.000 1.045 149 K CB 0.960 33.458 32.500 -0.002 0.000 1.227 149 K HN 0.350 nan 8.250 nan 0.000 0.516 150 I N 3.961 124.468 120.570 -0.104 0.000 2.406 150 I HA -0.035 4.133 4.170 -0.004 0.000 0.293 150 I C 0.220 176.145 176.117 -0.319 0.000 1.101 150 I CA 0.466 61.502 61.300 -0.442 0.000 1.334 150 I CB -0.089 37.601 38.000 -0.516 0.000 1.421 150 I HN 0.682 nan 8.210 nan 0.000 0.513 151 D N 4.430 124.643 120.400 -0.312 0.000 3.439 151 D HA -0.192 4.446 4.640 -0.004 0.000 0.238 151 D C 1.285 177.534 176.300 -0.085 0.000 1.727 151 D CA 1.284 55.203 54.000 -0.134 0.000 1.145 151 D CB -0.616 40.190 40.800 0.010 0.000 0.764 151 D HN 0.655 nan 8.370 nan 0.000 0.938 152 G N -0.391 108.384 108.800 -0.043 0.000 2.440 152 G HA2 -0.105 3.853 3.960 -0.004 0.000 0.218 152 G HA3 -0.105 3.853 3.960 -0.004 0.000 0.218 152 G C 0.509 175.392 174.900 -0.029 0.000 1.154 152 G CA 1.845 46.925 45.100 -0.033 0.000 0.767 152 G HN 0.581 nan 8.290 nan 0.000 0.552 153 S N 0.226 115.911 115.700 -0.025 0.000 2.585 153 S HA 0.331 4.799 4.470 -0.004 0.000 0.273 153 S C -0.063 174.528 174.600 -0.015 0.000 1.339 153 S CA -0.595 57.595 58.200 -0.017 0.000 1.028 153 S CB 1.988 65.181 63.200 -0.010 0.000 0.906 153 S HN 0.363 nan 8.310 nan 0.000 0.528 154 E N 1.067 121.269 120.200 0.003 0.000 2.283 154 E HA 0.304 4.652 4.350 -0.004 0.000 0.278 154 E C -0.223 176.398 176.600 0.034 0.000 1.027 154 E CA -0.531 55.886 56.400 0.028 0.000 0.843 154 E CB 0.835 30.551 29.700 0.027 0.000 1.062 154 E HN 0.675 nan 8.360 nan 0.000 0.401 155 R N 2.653 123.195 120.500 0.070 0.000 2.750 155 R HA 0.288 4.626 4.340 -0.004 0.000 0.281 155 R C -0.014 176.337 176.300 0.085 0.000 0.972 155 R CA -0.227 55.904 56.100 0.053 0.000 0.912 155 R CB 1.356 31.665 30.300 0.014 0.000 1.187 155 R HN 0.459 nan 8.270 nan 0.000 0.464 156 Q N 1.046 120.875 119.800 0.049 0.000 2.620 156 Q HA 0.276 4.614 4.340 -0.004 0.000 0.232 156 Q C -0.437 175.574 176.000 0.019 0.000 0.836 156 Q CA -0.130 55.705 55.803 0.053 0.000 0.938 156 Q CB 0.450 29.218 28.738 0.050 0.000 1.242 156 Q HN 0.601 nan 8.270 nan 0.000 0.624 157 N N 0.970 119.673 118.700 0.005 0.000 2.394 157 N HA 0.172 4.910 4.740 -0.004 0.000 0.282 157 N C 0.269 175.755 175.510 -0.039 0.000 1.351 157 N CA 1.425 54.469 53.050 -0.010 0.000 0.936 157 N CB 0.446 38.929 38.487 -0.007 0.000 1.274 157 N HN 0.560 nan 8.380 nan 0.000 0.489 158 G N 0.059 108.829 108.800 -0.051 0.000 2.485 158 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.181 158 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.181 158 G C -0.196 174.619 174.900 -0.141 0.000 0.999 158 G CA -0.417 44.624 45.100 -0.098 0.000 0.721 158 G HN 0.412 nan 8.290 nan 0.000 0.486 159 V N 2.718 122.571 119.914 -0.101 0.000 2.555 159 V HA 0.567 4.685 4.120 -0.004 0.000 0.286 159 V C 0.308 176.389 176.094 -0.021 0.000 1.044 159 V CA -0.302 61.946 62.300 -0.086 0.000 1.026 159 V CB 1.750 33.602 31.823 0.047 0.000 0.981 159 V HN 0.291 nan 8.190 nan 0.000 0.480 160 L N 5.773 126.982 121.223 -0.024 0.000 2.401 160 L HA 0.563 4.901 4.340 -0.004 0.000 0.263 160 L C -0.543 176.363 176.870 0.059 0.000 1.004 160 L CA -0.139 54.710 54.840 0.016 0.000 0.881 160 L CB 1.001 43.048 42.059 -0.021 0.000 1.219 160 L HN 0.626 nan 8.230 nan 0.000 0.441 161 N N 1.961 120.733 118.700 0.119 0.000 2.509 161 N HA 0.473 5.211 4.740 -0.004 0.000 0.287 161 N C -0.567 175.081 175.510 0.231 0.000 1.121 161 N CA -0.079 53.064 53.050 0.154 0.000 0.977 161 N CB 1.821 40.442 38.487 0.223 0.000 1.167 161 N HN 0.471 nan 8.380 nan 0.000 0.476 162 S N 1.483 117.317 115.700 0.223 0.000 2.614 162 S HA 0.290 4.758 4.470 -0.004 0.000 0.259 162 S C -1.203 173.605 174.600 0.346 0.000 1.118 162 S CA -0.811 57.569 58.200 0.299 0.000 1.065 162 S CB 0.128 63.436 63.200 0.180 0.000 1.121 162 S HN 0.441 nan 8.310 nan 0.000 0.458 163 W N 2.565 123.933 121.300 0.112 0.000 2.089 163 W HA 0.377 5.034 4.660 -0.004 0.000 0.362 163 W C 0.496 177.095 176.519 0.134 0.000 1.362 163 W CA -0.624 56.806 57.345 0.142 0.000 1.460 163 W CB 1.570 31.095 29.460 0.108 0.000 1.204 163 W HN 0.461 nan 8.180 nan 0.000 0.657 164 T N 1.164 115.979 114.554 0.434 0.000 2.949 164 T HA 0.157 4.505 4.350 -0.004 0.000 0.287 164 T C -0.286 174.618 174.700 0.340 0.000 1.034 164 T CA -0.710 61.562 62.100 0.288 0.000 1.018 164 T CB 1.331 70.315 68.868 0.194 0.000 1.135 164 T HN 0.136 nan 8.240 nan 0.000 0.532 165 D N 1.036 121.581 120.400 0.241 0.000 2.411 165 D HA 0.124 4.762 4.640 -0.004 0.000 0.251 165 D C 0.291 176.668 176.300 0.129 0.000 1.201 165 D CA -0.327 53.834 54.000 0.269 0.000 0.996 165 D CB 0.555 41.490 40.800 0.225 0.000 1.101 165 D HN 0.439 nan 8.370 nan 0.000 0.504 166 Q N 1.037 120.860 119.800 0.039 0.000 2.255 166 Q HA -0.034 4.304 4.340 -0.004 0.000 0.280 166 Q C -0.619 175.176 176.000 -0.341 0.000 1.068 166 Q CA -0.023 55.481 55.803 -0.499 0.000 0.911 166 Q CB 0.370 28.867 28.738 -0.401 0.000 1.157 166 Q HN 0.287 nan 8.270 nan 0.000 0.380 167 D N 1.837 122.017 120.400 -0.367 0.000 2.472 167 D HA -0.065 4.573 4.640 -0.004 0.000 0.237 167 D C 0.863 176.989 176.300 -0.290 0.000 1.141 167 D CA 0.717 54.577 54.000 -0.233 0.000 0.875 167 D CB 0.926 41.616 40.800 -0.182 0.000 1.192 167 D HN 0.631 nan 8.370 nan 0.000 0.450 168 S N 3.072 118.668 115.700 -0.172 0.000 2.370 168 S HA -0.227 4.241 4.470 -0.004 0.000 0.226 168 S C 1.472 175.977 174.600 -0.158 0.000 1.033 168 S CA 0.965 59.073 58.200 -0.153 0.000 1.011 168 S CB -0.161 63.026 63.200 -0.021 0.000 0.852 168 S HN 0.496 nan 8.310 nan 0.000 0.457 169 K N 1.815 122.142 120.400 -0.123 0.000 2.017 169 K HA 0.052 4.370 4.320 -0.004 0.000 0.207 169 K C 1.668 178.192 176.600 -0.126 0.000 1.035 169 K CA 1.309 57.534 56.287 -0.103 0.000 0.947 169 K CB -0.311 32.147 32.500 -0.070 0.000 0.749 169 K HN 0.573 nan 8.250 nan 0.000 0.443 170 D N -0.399 119.925 120.400 -0.127 0.000 2.340 170 D HA 0.043 4.681 4.640 -0.004 0.000 0.220 170 D C -0.420 175.774 176.300 -0.176 0.000 1.039 170 D CA 0.037 53.961 54.000 -0.127 0.000 0.866 170 D CB 0.266 41.013 40.800 -0.089 0.000 0.913 170 D HN -0.044 nan 8.370 nan 0.000 0.523 171 S N -0.844 114.711 115.700 -0.242 0.000 3.533 171 S HA -0.205 4.263 4.470 -0.004 0.000 0.347 171 S C 0.359 174.793 174.600 -0.277 0.000 1.101 171 S CA 1.051 59.063 58.200 -0.314 0.000 1.009 171 S CB -2.691 60.334 63.200 -0.293 0.000 0.916 171 S HN 0.820 nan 8.310 nan 0.000 0.496 172 T N -1.419 112.973 114.554 -0.269 0.000 2.856 172 T HA 0.728 5.076 4.350 -0.004 0.000 0.283 172 T C -0.126 174.325 174.700 -0.416 0.000 1.008 172 T CA -0.811 61.152 62.100 -0.228 0.000 0.997 172 T CB 1.112 69.938 68.868 -0.069 0.000 0.992 172 T HN 0.134 nan 8.240 nan 0.000 0.454 173 Y N 0.923 121.005 120.300 -0.363 0.000 2.289 173 Y HA 0.616 5.165 4.550 -0.002 0.000 0.332 173 Y C 1.210 176.903 175.900 -0.344 0.000 1.324 173 Y CA -0.416 57.427 58.100 -0.428 0.000 1.478 173 Y CB 1.077 39.135 38.460 -0.670 0.000 1.378 173 Y HN 0.767 nan 8.280 nan 0.000 0.558 174 S N 0.751 116.537 115.700 0.143 0.000 2.550 174 S HA 0.618 5.086 4.470 -0.004 0.000 0.270 174 S C -1.145 173.624 174.600 0.281 0.000 1.145 174 S CA -0.869 57.513 58.200 0.303 0.000 0.852 174 S CB 1.510 64.793 63.200 0.139 0.000 1.119 174 S HN 0.527 nan 8.310 nan 0.000 0.465 175 M N 1.435 121.147 119.600 0.186 0.000 2.658 175 M HA 0.547 5.025 4.480 -0.004 0.000 0.295 175 M C -1.334 174.994 176.300 0.047 0.000 1.248 175 M CA -0.546 54.717 55.300 -0.062 0.000 0.843 175 M CB 2.478 34.794 32.600 -0.474 0.000 1.749 175 M HN 0.583 nan 8.290 nan 0.000 0.464 176 S N 0.956 116.663 115.700 0.011 0.000 2.746 176 S HA 0.318 4.786 4.470 -0.004 0.000 0.273 176 S C -0.972 173.625 174.600 -0.004 0.000 1.172 176 S CA -0.423 57.820 58.200 0.072 0.000 1.116 176 S CB 1.520 64.820 63.200 0.168 0.000 1.057 176 S HN 0.589 nan 8.310 nan 0.000 0.483 177 S N 2.445 118.155 115.700 0.017 0.000 2.475 177 S HA 0.564 5.032 4.470 -0.004 0.000 0.281 177 S C -0.346 174.349 174.600 0.158 0.000 1.198 177 S CA -0.271 58.031 58.200 0.171 0.000 1.063 177 S CB 0.405 63.829 63.200 0.374 0.000 0.972 177 S HN 0.617 nan 8.310 nan 0.000 0.486 178 T N 5.470 120.031 114.554 0.012 0.000 2.934 178 T HA 0.306 4.654 4.350 -0.004 0.000 0.328 178 T C -0.606 173.894 174.700 -0.333 0.000 1.068 178 T CA -0.447 61.556 62.100 -0.161 0.000 1.018 178 T CB 0.549 69.331 68.868 -0.143 0.000 1.009 178 T HN 0.507 nan 8.240 nan 0.000 0.471 179 L N 3.863 124.662 121.223 -0.707 0.000 2.305 179 L HA 0.628 4.966 4.340 -0.004 0.000 0.281 179 L C -0.170 176.409 176.870 -0.484 0.000 1.085 179 L CA 0.445 54.823 54.840 -0.769 0.000 0.813 179 L CB 0.803 42.056 42.059 -1.343 0.000 1.157 179 L HN 0.509 nan 8.230 nan 0.000 0.436 180 T N 6.198 120.567 114.554 -0.308 0.000 2.856 180 T HA 0.740 5.088 4.350 -0.004 0.000 0.283 180 T C -0.475 174.130 174.700 -0.158 0.000 1.008 180 T CA -0.513 61.455 62.100 -0.221 0.000 0.997 180 T CB 1.273 70.047 68.868 -0.157 0.000 0.992 180 T HN 0.520 nan 8.240 nan 0.000 0.454 181 L N 1.298 122.443 121.223 -0.129 0.000 2.479 181 L HA 0.620 4.957 4.340 -0.004 0.000 0.255 181 L C 0.387 177.249 176.870 -0.014 0.000 1.026 181 L CA -1.417 53.396 54.840 -0.045 0.000 0.842 181 L CB 2.280 44.351 42.059 0.020 0.000 1.444 181 L HN 0.726 nan 8.230 nan 0.000 0.409 182 T N -2.792 111.781 114.554 0.032 0.000 2.907 182 T HA 0.141 4.489 4.350 -0.004 0.000 0.298 182 T C 0.889 175.647 174.700 0.097 0.000 1.017 182 T CA -0.458 61.668 62.100 0.043 0.000 1.118 182 T CB 1.517 70.414 68.868 0.047 0.000 0.948 182 T HN 0.788 nan 8.240 nan 0.000 0.531 183 K N 2.027 122.482 120.400 0.092 0.000 2.052 183 K HA -0.300 4.018 4.320 -0.004 0.000 0.215 183 K C 1.392 178.101 176.600 0.182 0.000 1.053 183 K CA 2.403 58.788 56.287 0.163 0.000 0.934 183 K CB -0.437 32.129 32.500 0.110 0.000 0.717 183 K HN 0.751 nan 8.250 nan 0.000 0.450 184 D N 0.701 121.170 120.400 0.115 0.000 2.321 184 D HA -0.234 4.404 4.640 -0.004 0.000 0.194 184 D C 1.948 178.328 176.300 0.133 0.000 1.013 184 D CA 1.443 55.502 54.000 0.098 0.000 0.863 184 D CB -0.398 40.445 40.800 0.072 0.000 1.011 184 D HN 0.336 nan 8.370 nan 0.000 0.457 185 E N -0.377 119.917 120.200 0.157 0.000 2.118 185 E HA -0.180 4.168 4.350 -0.004 0.000 0.195 185 E C 2.166 178.965 176.600 0.333 0.000 0.992 185 E CA 0.569 57.102 56.400 0.220 0.000 0.804 185 E CB -0.364 29.438 29.700 0.169 0.000 0.741 185 E HN 0.423 nan 8.360 nan 0.000 0.458 186 Y N 2.395 122.797 120.300 0.170 0.000 2.097 186 Y HA -0.199 4.349 4.550 -0.003 0.000 0.282 186 Y C 1.745 177.796 175.900 0.252 0.000 1.152 186 Y CA 2.281 60.516 58.100 0.225 0.000 1.136 186 Y CB -0.392 38.110 38.460 0.070 0.000 0.975 186 Y HN 0.078 nan 8.280 nan 0.000 0.498 187 E N 1.002 121.195 120.200 -0.012 0.000 2.438 187 E HA -0.078 4.270 4.350 -0.004 0.000 0.192 187 E C 1.014 177.585 176.600 -0.048 0.000 1.110 187 E CA 0.443 56.747 56.400 -0.161 0.000 0.893 187 E CB -0.502 29.147 29.700 -0.084 0.000 0.990 187 E HN 0.694 nan 8.360 nan 0.000 0.490 188 R N 0.127 120.656 120.500 0.048 0.000 2.613 188 R HA 0.263 4.601 4.340 -0.004 0.000 0.361 188 R C -0.218 175.958 176.300 -0.206 0.000 1.072 188 R CA -0.413 55.670 56.100 -0.028 0.000 1.089 188 R CB 0.205 30.507 30.300 0.004 0.000 1.343 188 R HN 0.094 nan 8.270 nan 0.000 0.571 189 H N -1.098 117.964 119.070 -0.013 0.000 2.977 189 H HA 0.223 4.777 4.556 -0.003 0.000 0.350 189 H C -0.602 174.701 175.328 -0.042 0.000 1.238 189 H CA -0.884 55.135 56.048 -0.048 0.000 1.124 189 H CB 2.328 32.038 29.762 -0.086 0.000 1.866 189 H HN -0.015 nan 8.280 nan 0.000 0.550 190 N N -0.236 118.476 118.700 0.020 0.000 2.612 190 N HA -0.054 4.684 4.740 -0.004 0.000 0.224 190 N C -0.073 175.422 175.510 -0.025 0.000 1.051 190 N CA 0.505 53.557 53.050 0.003 0.000 0.889 190 N CB 0.622 39.089 38.487 -0.032 0.000 1.449 190 N HN 0.479 nan 8.380 nan 0.000 0.442 191 S N -0.937 114.674 115.700 -0.147 0.000 2.651 191 S HA 0.558 5.026 4.470 -0.004 0.000 0.291 191 S C -1.262 173.097 174.600 -0.401 0.000 1.141 191 S CA -0.472 57.605 58.200 -0.204 0.000 1.027 191 S CB 1.311 64.422 63.200 -0.149 0.000 1.043 191 S HN 0.162 nan 8.310 nan 0.000 0.530 192 Y N -0.063 120.050 120.300 -0.312 0.000 2.315 192 Y HA 0.412 4.960 4.550 -0.004 0.000 0.324 192 Y C 0.000 175.888 175.900 -0.021 0.000 1.062 192 Y CA -0.557 57.489 58.100 -0.090 0.000 1.159 192 Y CB 2.247 40.681 38.460 -0.043 0.000 1.145 192 Y HN 0.742 nan 8.280 nan 0.000 0.442 193 T N 2.571 117.182 114.554 0.095 0.000 2.797 193 T HA 0.276 4.624 4.350 -0.004 0.000 0.279 193 T C -0.961 173.569 174.700 -0.283 0.000 0.991 193 T CA -0.447 61.626 62.100 -0.045 0.000 0.979 193 T CB 0.897 69.722 68.868 -0.071 0.000 0.943 193 T HN 0.735 nan 8.240 nan 0.000 0.444 194 c N 6.045 124.365 118.600 -0.465 0.000 2.242 194 c HA 0.535 5.103 4.570 -0.004 0.000 0.317 194 c C 0.354 174.155 174.090 -0.482 0.000 1.087 194 c CA -0.742 55.044 56.329 -0.906 0.000 1.535 194 c CB -1.835 40.157 42.510 -0.864 0.000 1.893 194 c HN 0.985 nan 8.230 nan 0.000 0.426 195 E N 4.368 124.335 120.200 -0.390 0.000 2.113 195 E HA 0.669 5.017 4.350 -0.004 0.000 0.273 195 E C -0.451 176.026 176.600 -0.206 0.000 0.924 195 E CA -0.427 55.834 56.400 -0.231 0.000 0.764 195 E CB 1.465 31.077 29.700 -0.147 0.000 1.104 195 E HN 0.725 nan 8.360 nan 0.000 0.406 196 A N 3.618 126.328 122.820 -0.183 0.000 2.312 196 A HA 0.560 4.878 4.320 -0.004 0.000 0.326 196 A C -0.352 177.177 177.584 -0.092 0.000 1.172 196 A CA -0.686 51.255 52.037 -0.161 0.000 0.821 196 A CB 1.385 20.254 19.000 -0.217 0.000 1.166 196 A HN 0.656 nan 8.150 nan 0.000 0.493 197 T N 2.371 116.892 114.554 -0.055 0.000 2.786 197 T HA 0.508 4.855 4.350 -0.004 0.000 0.283 197 T C -0.636 174.103 174.700 0.065 0.000 0.992 197 T CA -0.155 61.943 62.100 -0.002 0.000 0.954 197 T CB 0.443 69.312 68.868 0.000 0.000 0.934 197 T HN 0.720 nan 8.240 nan 0.000 0.440 198 H N 2.257 121.300 119.070 -0.044 0.000 2.717 198 H HA 0.327 4.881 4.556 -0.004 0.000 0.366 198 H C 0.853 176.198 175.328 0.027 0.000 1.132 198 H CA -0.817 55.223 56.048 -0.012 0.000 1.180 198 H CB 1.723 31.460 29.762 -0.041 0.000 1.678 198 H HN 0.525 nan 8.280 nan 0.000 0.537 199 K N 2.001 122.102 120.400 -0.500 0.000 2.228 199 K HA -0.171 4.147 4.320 -0.004 0.000 0.205 199 K C 1.302 177.666 176.600 -0.393 0.000 1.045 199 K CA 2.317 58.367 56.287 -0.394 0.000 0.931 199 K CB -0.255 32.083 32.500 -0.270 0.000 0.727 199 K HN 0.779 nan 8.250 nan 0.000 0.458 200 T N -1.355 112.825 114.554 -0.623 0.000 2.720 200 T HA -0.133 4.215 4.350 -0.004 0.000 0.268 200 T C 1.596 176.250 174.700 -0.076 0.000 1.037 200 T CA 1.422 63.407 62.100 -0.192 0.000 1.144 200 T CB -0.301 68.583 68.868 0.027 0.000 0.864 200 T HN 0.363 nan 8.240 nan 0.000 0.444 201 S N -0.656 115.006 115.700 -0.063 0.000 2.823 201 S HA 0.590 5.058 4.470 -0.004 0.000 0.316 201 S C 0.605 175.187 174.600 -0.030 0.000 1.116 201 S CA -0.264 57.922 58.200 -0.024 0.000 0.911 201 S CB 1.709 64.910 63.200 0.002 0.000 1.276 201 S HN 0.150 nan 8.310 nan 0.000 0.565 202 T N 0.840 115.384 114.554 -0.016 0.000 2.964 202 T HA 0.338 4.685 4.350 -0.004 0.000 0.249 202 T C 0.131 174.824 174.700 -0.011 0.000 1.000 202 T CA 0.045 62.136 62.100 -0.014 0.000 0.992 202 T CB 0.033 68.894 68.868 -0.011 0.000 1.087 202 T HN 0.516 nan 8.240 nan 0.000 0.489 203 S N 3.350 119.044 115.700 -0.009 0.000 2.465 203 S HA 0.372 4.840 4.470 -0.004 0.000 0.279 203 S C -2.546 172.046 174.600 -0.013 0.000 1.201 203 S CA -0.980 57.214 58.200 -0.010 0.000 1.053 203 S CB 0.806 64.001 63.200 -0.009 0.000 0.953 203 S HN 0.128 nan 8.310 nan 0.000 0.488 204 P HA -0.019 nan 4.420 nan 0.000 0.253 204 P C -0.492 176.785 177.300 -0.037 0.000 1.159 204 P CA 0.353 63.434 63.100 -0.031 0.000 0.779 204 P CB -0.165 31.512 31.700 -0.038 0.000 0.745 205 I N 4.164 124.710 120.570 -0.039 0.000 2.573 205 I HA -0.029 4.139 4.170 -0.004 0.000 0.295 205 I C 0.460 176.537 176.117 -0.067 0.000 1.141 205 I CA 0.080 61.355 61.300 -0.042 0.000 1.364 205 I CB -0.192 37.784 38.000 -0.039 0.000 1.447 205 I HN 0.048 nan 8.210 nan 0.000 0.571 206 V N 6.714 126.594 119.914 -0.057 0.000 2.567 206 V HA 0.395 4.513 4.120 -0.004 0.000 0.289 206 V C 0.106 176.168 176.094 -0.054 0.000 1.049 206 V CA -0.506 61.753 62.300 -0.069 0.000 0.969 206 V CB 1.734 33.524 31.823 -0.055 0.000 0.995 206 V HN 0.535 nan 8.190 nan 0.000 0.471 207 K N 2.343 122.704 120.400 -0.065 0.000 2.535 207 K HA 0.699 5.017 4.320 -0.004 0.000 0.250 207 K C -1.261 175.338 176.600 -0.002 0.000 0.948 207 K CA -0.210 56.063 56.287 -0.024 0.000 0.796 207 K CB 2.170 34.656 32.500 -0.023 0.000 1.216 207 K HN 0.915 nan 8.250 nan 0.000 0.432 208 S N 2.325 118.057 115.700 0.052 0.000 2.592 208 S HA 0.579 5.046 4.470 -0.004 0.000 0.275 208 S C -0.616 174.071 174.600 0.145 0.000 1.169 208 S CA -1.107 57.148 58.200 0.092 0.000 0.958 208 S CB 0.203 63.404 63.200 0.003 0.000 1.095 208 S HN 0.442 nan 8.310 nan 0.000 0.471 209 F N 1.695 121.707 119.950 0.103 0.000 2.363 209 F HA 0.883 5.408 4.527 -0.003 0.000 0.332 209 F C 0.011 175.900 175.800 0.148 0.000 1.039 209 F CA -0.893 57.165 58.000 0.098 0.000 1.127 209 F CB 0.096 39.151 39.000 0.091 0.000 1.701 209 F HN 0.795 nan 8.300 nan 0.000 0.532 210 N N -1.541 117.117 118.700 -0.070 0.000 2.815 210 N HA 0.273 5.011 4.740 -0.004 0.000 0.253 210 N C -0.712 174.905 175.510 0.177 0.000 1.202 210 N CA -0.958 51.994 53.050 -0.163 0.000 0.925 210 N CB 1.600 40.066 38.487 -0.035 0.000 1.622 210 N HN 0.753 nan 8.380 nan 0.000 0.497 211 R N 2.176 122.761 120.500 0.142 0.000 1.006 211 R HA 0.504 4.841 4.340 -0.004 0.000 0.064 211 R C -0.251 176.109 176.300 0.101 0.000 0.561 211 R CA -0.230 55.986 56.100 0.194 0.000 2.109 211 R CB -0.737 29.618 30.300 0.092 0.000 0.629 211 R HN 0.821 nan 8.270 nan 0.000 0.779 212 N N -0.805 117.925 118.700 0.050 0.000 6.421 212 N HA -0.165 4.573 4.740 -0.004 0.000 0.407 212 N C -1.237 174.296 175.510 0.039 0.000 1.062 212 N CA 0.183 53.251 53.050 0.030 0.000 1.900 212 N CB -0.400 38.102 38.487 0.025 0.000 0.733 212 N HN 0.662 nan 8.380 nan 0.000 0.487 213 E N 1.105 121.321 120.200 0.026 0.000 3.288 213 E HA -0.080 4.268 4.350 -0.004 0.000 0.237 213 E C -0.032 176.589 176.600 0.034 0.000 0.958 213 E CA 1.011 57.426 56.400 0.025 0.000 0.947 213 E CB -0.812 28.899 29.700 0.018 0.000 0.896 213 E HN 0.592 nan 8.360 nan 0.000 0.566 214 C N 0.000 119.322 119.300 0.036 0.000 2.653 214 C HA 0.000 4.458 4.460 -0.004 0.000 0.325 214 C CA 0.000 59.041 59.018 0.039 0.000 1.963 214 C CB 0.000 27.759 27.740 0.031 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568