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 1tj4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRQLLLISDL DNTWVGDQQA LEHLQEYLGD RRGNFYLAYA TGRSYHSARE DATA SEQUENCE LQKQVGLMEP DYWLTAVGSE IYHPEGLDQH WADYLSEHWQ RDILQAIADG DATA SEQUENCE FEALKPQSPL EQNPWKISYH LDPQACPTVI DQLTEMLKET GIPVQVIFSS DATA SEQUENCE GKDVDLLPQR SNKGNATQYL QQHLAMEPSQ TLVCGDSGND IGLFETSARG DATA SEQUENCE VIVRNAQPEL LHWYDQWGDS RHYRAQSSHA GAILEAIAHF DFLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 R N 1.156 121.678 120.500 0.037 0.000 2.758 2 R HA 0.344 4.684 4.340 -0.000 0.000 0.265 2 R C 0.907 177.218 176.300 0.018 0.000 1.016 2 R CA -0.399 55.637 56.100 -0.106 0.000 1.040 2 R CB 0.921 30.943 30.300 -0.464 0.000 1.152 2 R HN 0.244 nan 8.270 nan 0.000 0.503 3 Q N 0.523 120.340 119.800 0.028 0.000 2.432 3 Q HA 0.077 4.417 4.340 -0.000 0.000 0.205 3 Q C -0.040 176.020 176.000 0.101 0.000 0.945 3 Q CA 0.654 56.508 55.803 0.085 0.000 0.924 3 Q CB 0.253 29.053 28.738 0.103 0.000 1.016 3 Q HN 0.218 nan 8.270 nan 0.000 0.503 4 L N 0.460 121.727 121.223 0.074 0.000 2.482 4 L HA 0.451 4.791 4.340 -0.000 0.000 0.263 4 L C -1.934 174.971 176.870 0.059 0.000 0.957 4 L CA -0.872 53.954 54.840 -0.023 0.000 0.836 4 L CB 2.552 44.547 42.059 -0.106 0.000 1.324 4 L HN 0.156 nan 8.230 nan 0.000 0.406 5 L N 5.929 127.130 121.223 -0.037 0.000 2.301 5 L HA 0.475 4.815 4.340 -0.000 0.000 0.278 5 L C -1.311 175.522 176.870 -0.062 0.000 1.022 5 L CA -0.495 54.363 54.840 0.030 0.000 0.854 5 L CB 1.103 43.145 42.059 -0.029 0.000 1.226 5 L HN 0.663 nan 8.230 nan 0.000 0.429 6 L N 6.409 127.647 121.223 0.026 0.000 2.257 6 L HA 0.504 4.843 4.340 -0.000 0.000 0.290 6 L C -0.744 176.139 176.870 0.021 0.000 1.044 6 L CA -0.362 54.480 54.840 0.003 0.000 0.810 6 L CB 1.119 43.206 42.059 0.047 0.000 1.193 6 L HN 0.589 nan 8.230 nan 0.000 0.425 7 I N 4.114 124.684 120.570 0.001 0.000 2.418 7 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 7 I C -0.310 175.844 176.117 0.062 0.000 1.008 7 I CA -0.119 61.176 61.300 -0.009 0.000 1.104 7 I CB 1.953 39.910 38.000 -0.070 0.000 1.264 7 I HN 0.472 nan 8.210 nan 0.000 0.438 8 S N 4.129 119.909 115.700 0.132 0.000 2.549 8 S HA 0.374 4.844 4.470 -0.000 0.000 0.280 8 S C -1.103 173.604 174.600 0.179 0.000 1.109 8 S CA -0.681 57.652 58.200 0.222 0.000 0.905 8 S CB 1.923 65.422 63.200 0.498 0.000 1.081 8 S HN 0.660 nan 8.310 nan 0.000 0.477 9 D N 1.914 122.402 120.400 0.148 0.000 2.344 9 D HA 0.342 4.982 4.640 -0.000 0.000 0.244 9 D C 1.132 177.499 176.300 0.112 0.000 1.134 9 D CA -0.175 53.888 54.000 0.104 0.000 0.930 9 D CB 0.634 41.487 40.800 0.089 0.000 1.175 9 D HN 0.482 nan 8.370 nan 0.000 0.437 10 L N 0.720 121.966 121.223 0.038 0.000 2.194 10 L HA 0.158 4.497 4.340 -0.000 0.000 0.197 10 L C 0.309 177.226 176.870 0.078 0.000 1.106 10 L CA 0.121 54.954 54.840 -0.012 0.000 0.785 10 L CB -0.454 41.528 42.059 -0.128 0.000 0.960 10 L HN 0.418 nan 8.230 nan 0.000 0.465 11 D N 1.421 121.857 120.400 0.061 0.000 2.487 11 D HA 0.012 4.652 4.640 -0.000 0.000 0.243 11 D C 0.364 176.720 176.300 0.093 0.000 1.154 11 D CA 0.345 54.391 54.000 0.077 0.000 0.876 11 D CB 0.110 40.946 40.800 0.060 0.000 1.161 11 D HN 0.202 nan 8.370 nan 0.000 0.478 12 N N 0.844 119.618 118.700 0.125 0.000 2.900 12 N HA -0.206 4.534 4.740 -0.000 0.000 0.240 12 N C 0.498 176.049 175.510 0.069 0.000 0.953 12 N CA 1.608 54.724 53.050 0.109 0.000 0.950 12 N CB -0.949 37.558 38.487 0.032 0.000 1.102 12 N HN 0.457 nan 8.380 nan 0.000 0.593 13 T N -1.368 113.267 114.554 0.135 0.000 3.571 13 T HA 0.060 4.410 4.350 -0.000 0.000 0.217 13 T C 1.257 176.088 174.700 0.218 0.000 0.925 13 T CA 0.445 62.632 62.100 0.146 0.000 1.376 13 T CB 0.209 69.179 68.868 0.171 0.000 1.375 13 T HN 0.308 nan 8.240 nan 0.000 0.404 14 W N 2.637 123.967 121.300 0.050 0.000 2.407 14 W HA 0.165 4.825 4.660 -0.000 0.000 0.305 14 W C 0.085 176.617 176.519 0.023 0.000 1.196 14 W CA 0.819 58.185 57.345 0.034 0.000 1.311 14 W CB -0.292 29.151 29.460 -0.029 0.000 1.135 14 W HN -0.034 nan 8.180 nan 0.000 0.514 15 V N 0.719 120.820 119.914 0.312 0.000 2.644 15 V HA 0.615 4.735 4.120 -0.000 0.000 0.295 15 V C 0.992 177.188 176.094 0.171 0.000 1.053 15 V CA 0.813 63.225 62.300 0.186 0.000 0.987 15 V CB 0.808 32.703 31.823 0.120 0.000 1.006 15 V HN 0.368 nan 8.190 nan 0.000 0.472 16 G N 2.752 111.588 108.800 0.059 0.000 3.898 16 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.196 16 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.196 16 G C -0.061 174.574 174.900 -0.442 0.000 1.322 16 G CA 0.110 45.207 45.100 -0.005 0.000 0.942 16 G HN 0.623 nan 8.290 nan 0.000 0.400 17 D N 1.203 121.237 120.400 -0.609 0.000 2.485 17 D HA 0.492 5.132 4.640 -0.000 0.000 0.229 17 D C 1.388 177.523 176.300 -0.275 0.000 1.101 17 D CA -0.516 53.163 54.000 -0.536 0.000 0.906 17 D CB 1.616 42.085 40.800 -0.551 0.000 1.019 17 D HN 0.118 nan 8.370 nan 0.000 0.516 18 Q N 2.413 122.097 119.800 -0.193 0.000 2.133 18 Q HA -0.237 4.103 4.340 -0.000 0.000 0.208 18 Q C 1.664 177.563 176.000 -0.169 0.000 0.991 18 Q CA 1.818 57.542 55.803 -0.133 0.000 0.867 18 Q CB 0.007 28.693 28.738 -0.087 0.000 0.911 18 Q HN 0.611 nan 8.270 nan 0.000 0.417 19 Q N -1.449 118.233 119.800 -0.196 0.000 2.079 19 Q HA -0.122 4.217 4.340 -0.000 0.000 0.200 19 Q C 1.864 177.521 176.000 -0.572 0.000 0.974 19 Q CA 1.334 56.991 55.803 -0.243 0.000 0.840 19 Q CB -0.183 28.467 28.738 -0.147 0.000 0.898 19 Q HN 0.499 nan 8.270 nan 0.000 0.430 20 A N 1.086 123.550 122.820 -0.593 0.000 1.877 20 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 20 A C 2.045 179.243 177.584 -0.643 0.000 1.186 20 A CA 1.198 52.699 52.037 -0.894 0.000 0.620 20 A CB -0.868 17.966 19.000 -0.276 0.000 0.822 20 A HN 0.516 nan 8.150 nan 0.000 0.443 21 L N -0.360 120.642 121.223 -0.368 0.000 2.013 21 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 21 L C 2.461 179.223 176.870 -0.180 0.000 1.073 21 L CA 2.394 57.077 54.840 -0.261 0.000 0.753 21 L CB -0.413 41.593 42.059 -0.088 0.000 0.890 21 L HN 0.520 nan 8.230 nan 0.000 0.432 22 E N -0.949 119.149 120.200 -0.170 0.000 2.077 22 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 22 E C 1.906 178.505 176.600 -0.002 0.000 0.989 22 E CA 1.566 57.928 56.400 -0.063 0.000 0.800 22 E CB -0.270 29.398 29.700 -0.052 0.000 0.746 22 E HN 0.814 nan 8.360 nan 0.000 0.452 23 H N -0.323 118.737 119.070 -0.016 0.000 2.535 23 H HA 0.036 4.592 4.556 -0.000 0.000 0.273 23 H C 2.251 177.580 175.328 0.001 0.000 0.983 23 H CA 0.176 56.224 56.048 -0.002 0.000 1.238 23 H CB 0.058 29.810 29.762 -0.017 0.000 1.412 23 H HN 0.105 nan 8.280 nan 0.000 0.562 24 L N 1.518 122.857 121.223 0.193 0.000 2.044 24 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 24 L C 2.385 179.305 176.870 0.084 0.000 1.075 24 L CA 1.486 56.364 54.840 0.064 0.000 0.747 24 L CB -0.510 41.391 42.059 -0.263 0.000 0.903 24 L HN 0.163 nan 8.230 nan 0.000 0.435 25 Q N -0.792 119.056 119.800 0.081 0.000 2.224 25 Q HA -0.210 4.130 4.340 -0.000 0.000 0.203 25 Q C 2.020 178.120 176.000 0.165 0.000 0.970 25 Q CA 1.288 57.204 55.803 0.189 0.000 0.865 25 Q CB 0.036 28.917 28.738 0.238 0.000 0.922 25 Q HN 0.520 nan 8.270 nan 0.000 0.445 26 E N 0.147 120.437 120.200 0.150 0.000 2.072 26 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 26 E C 1.497 178.180 176.600 0.139 0.000 0.982 26 E CA 0.920 57.400 56.400 0.132 0.000 0.803 26 E CB -0.159 29.619 29.700 0.130 0.000 0.755 26 E HN 0.440 nan 8.360 nan 0.000 0.453 27 Y N 0.420 120.750 120.300 0.051 0.000 2.109 27 Y HA -0.161 4.389 4.550 -0.000 0.000 0.285 27 Y C 1.834 177.764 175.900 0.049 0.000 1.131 27 Y CA 1.774 59.891 58.100 0.028 0.000 1.121 27 Y CB -0.200 38.253 38.460 -0.011 0.000 0.987 27 Y HN -0.005 nan 8.280 nan 0.000 0.495 28 L N 0.039 121.218 121.223 -0.073 0.000 2.131 28 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 28 L C 2.692 179.628 176.870 0.110 0.000 1.092 28 L CA 1.171 55.953 54.840 -0.097 0.000 0.759 28 L CB -1.218 40.865 42.059 0.041 0.000 0.903 28 L HN 0.479 nan 8.230 nan 0.000 0.435 29 G N -0.568 108.295 108.800 0.106 0.000 2.479 29 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.220 29 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.220 29 G C 0.942 175.860 174.900 0.030 0.000 1.115 29 G CA 0.740 45.897 45.100 0.095 0.000 0.757 29 G HN 0.319 nan 8.290 nan 0.000 0.560 30 D N -0.416 119.966 120.400 -0.030 0.000 2.328 30 D HA 0.082 4.722 4.640 -0.000 0.000 0.221 30 D C 1.792 178.053 176.300 -0.064 0.000 1.072 30 D CA 0.163 54.133 54.000 -0.048 0.000 0.850 30 D CB 0.202 40.970 40.800 -0.054 0.000 0.922 30 D HN 0.592 nan 8.370 nan 0.000 0.516 31 R N -0.625 119.851 120.500 -0.040 0.000 2.521 31 R HA 0.255 4.595 4.340 -0.000 0.000 0.436 31 R C 1.008 177.358 176.300 0.083 0.000 0.917 31 R CA -0.465 55.632 56.100 -0.005 0.000 1.080 31 R CB -0.133 30.134 30.300 -0.054 0.000 1.530 31 R HN -0.222 nan 8.270 nan 0.000 0.596 32 R N 1.504 122.012 120.500 0.012 0.000 2.133 32 R HA -0.077 4.263 4.340 -0.000 0.000 0.247 32 R C 1.711 177.708 176.300 -0.504 0.000 1.151 32 R CA 2.420 58.381 56.100 -0.231 0.000 0.971 32 R CB -0.906 29.299 30.300 -0.158 0.000 0.866 32 R HN 0.461 nan 8.270 nan 0.000 0.447 33 G N -1.423 107.208 108.800 -0.282 0.000 2.848 33 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.208 33 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.208 33 G C 0.673 175.400 174.900 -0.288 0.000 1.152 33 G CA 0.167 45.088 45.100 -0.298 0.000 0.789 33 G HN 0.485 nan 8.290 nan 0.000 0.531 34 N N -0.551 118.033 118.700 -0.193 0.000 2.280 34 N HA 0.248 4.988 4.740 -0.000 0.000 0.192 34 N C -0.648 174.872 175.510 0.016 0.000 1.109 34 N CA -0.249 52.770 53.050 -0.052 0.000 0.855 34 N CB 0.368 38.901 38.487 0.076 0.000 0.974 34 N HN 0.441 nan 8.380 nan 0.000 0.482 35 F N -2.157 117.653 119.950 -0.233 0.000 2.678 35 F HA 0.438 4.965 4.527 -0.000 0.000 0.308 35 F C -1.701 173.930 175.800 -0.281 0.000 1.118 35 F CA -1.630 56.237 58.000 -0.222 0.000 0.959 35 F CB 0.490 39.427 39.000 -0.105 0.000 1.305 35 F HN -0.244 nan 8.300 nan 0.000 0.443 36 Y N 2.447 122.760 120.300 0.022 0.000 2.320 36 Y HA 0.617 5.167 4.550 -0.000 0.000 0.334 36 Y C -0.437 175.506 175.900 0.071 0.000 1.055 36 Y CA -0.840 57.233 58.100 -0.045 0.000 1.143 36 Y CB 1.809 40.262 38.460 -0.011 0.000 1.193 36 Y HN 0.705 nan 8.280 nan 0.000 0.477 37 L N 3.595 124.884 121.223 0.111 0.000 2.322 37 L HA 0.890 5.230 4.340 -0.000 0.000 0.281 37 L C -0.943 175.785 176.870 -0.237 0.000 1.014 37 L CA -0.597 54.241 54.840 -0.003 0.000 0.815 37 L CB 1.206 43.230 42.059 -0.059 0.000 1.247 37 L HN 0.638 nan 8.230 nan 0.000 0.421 38 A N 4.548 127.203 122.820 -0.274 0.000 2.398 38 A HA 0.578 4.898 4.320 -0.000 0.000 0.301 38 A C -1.734 175.660 177.584 -0.316 0.000 1.041 38 A CA -0.374 51.480 52.037 -0.306 0.000 0.711 38 A CB 0.610 19.526 19.000 -0.140 0.000 1.240 38 A HN 0.681 nan 8.150 nan 0.000 0.420 39 Y N 1.595 121.699 120.300 -0.326 0.000 2.367 39 Y HA 0.468 5.017 4.550 -0.000 0.000 0.342 39 Y C 0.828 176.677 175.900 -0.084 0.000 0.979 39 Y CA -0.539 57.390 58.100 -0.284 0.000 1.161 39 Y CB 1.693 39.885 38.460 -0.446 0.000 1.155 39 Y HN 0.784 nan 8.280 nan 0.000 0.503 40 A N 3.792 126.678 122.820 0.110 0.000 2.540 40 A HA 0.402 4.722 4.320 -0.000 0.000 0.340 40 A C 0.011 177.651 177.584 0.094 0.000 1.424 40 A CA -0.383 51.702 52.037 0.080 0.000 0.940 40 A CB 0.357 19.360 19.000 0.005 0.000 1.149 40 A HN 0.634 nan 8.150 nan 0.000 0.505 41 T N 0.406 115.043 114.554 0.139 0.000 2.938 41 T HA 0.571 4.920 4.350 -0.000 0.000 0.285 41 T C 1.292 176.062 174.700 0.117 0.000 1.028 41 T CA 0.353 62.524 62.100 0.118 0.000 1.005 41 T CB 1.396 70.342 68.868 0.130 0.000 1.157 41 T HN 0.606 nan 8.240 nan 0.000 0.550 42 G N 0.853 109.712 108.800 0.098 0.000 2.887 42 G HA2 0.170 4.129 3.960 -0.000 0.000 0.211 42 G HA3 0.170 4.129 3.960 -0.000 0.000 0.211 42 G C 0.594 175.556 174.900 0.103 0.000 1.152 42 G CA -0.185 44.974 45.100 0.098 0.000 0.769 42 G HN 0.603 nan 8.290 nan 0.000 0.541 43 R N 1.110 121.670 120.500 0.101 0.000 2.679 43 R HA 0.389 4.729 4.340 -0.000 0.000 0.269 43 R C 0.663 177.028 176.300 0.109 0.000 1.076 43 R CA -0.010 56.143 56.100 0.087 0.000 1.160 43 R CB 0.744 31.082 30.300 0.063 0.000 1.054 43 R HN 0.270 nan 8.270 nan 0.000 0.507 44 S N 0.787 116.542 115.700 0.091 0.000 2.593 44 S HA -0.047 4.423 4.470 -0.000 0.000 0.269 44 S C 0.905 175.547 174.600 0.069 0.000 1.334 44 S CA -0.656 57.617 58.200 0.121 0.000 1.015 44 S CB 0.481 63.744 63.200 0.105 0.000 0.912 44 S HN 0.693 nan 8.310 nan 0.000 0.541 45 Y N 1.623 121.874 120.300 -0.082 0.000 2.102 45 Y HA -0.312 4.238 4.550 -0.000 0.000 0.280 45 Y C 2.633 178.306 175.900 -0.378 0.000 1.178 45 Y CA 2.643 60.505 58.100 -0.397 0.000 1.146 45 Y CB -0.712 37.229 38.460 -0.865 0.000 0.968 45 Y HN 0.995 nan 8.280 nan 0.000 0.504 46 H N -0.951 117.923 119.070 -0.327 0.000 2.353 46 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 46 H C 2.386 177.524 175.328 -0.318 0.000 1.090 46 H CA 1.781 57.618 56.048 -0.351 0.000 1.327 46 H CB -0.404 29.274 29.762 -0.140 0.000 1.383 46 H HN 0.446 nan 8.280 nan 0.000 0.508 47 S N -0.285 115.411 115.700 -0.007 0.000 2.402 47 S HA -0.024 4.445 4.470 -0.000 0.000 0.229 47 S C 2.360 176.885 174.600 -0.124 0.000 1.021 47 S CA 0.952 59.145 58.200 -0.011 0.000 0.974 47 S CB -0.364 62.854 63.200 0.030 0.000 0.800 47 S HN 0.588 nan 8.310 nan 0.000 0.484 48 A N 2.160 124.855 122.820 -0.208 0.000 1.898 48 A HA -0.001 4.318 4.320 -0.000 0.000 0.216 48 A C 2.224 179.608 177.584 -0.332 0.000 1.181 48 A CA 0.944 52.875 52.037 -0.177 0.000 0.620 48 A CB -0.524 18.413 19.000 -0.105 0.000 0.819 48 A HN 0.396 nan 8.150 nan 0.000 0.442 49 R N -0.326 119.747 120.500 -0.712 0.000 2.120 49 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 49 R C 1.955 178.033 176.300 -0.371 0.000 1.123 49 R CA 1.577 57.267 56.100 -0.683 0.000 0.975 49 R CB -0.604 29.115 30.300 -0.969 0.000 0.866 49 R HN 0.623 nan 8.270 nan 0.000 0.446 50 E N 0.777 120.781 120.200 -0.326 0.000 2.028 50 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 50 E C 1.825 178.362 176.600 -0.105 0.000 0.988 50 E CA 0.623 56.909 56.400 -0.189 0.000 0.799 50 E CB -0.437 29.194 29.700 -0.115 0.000 0.755 50 E HN 0.052 nan 8.360 nan 0.000 0.447 51 L N 1.289 122.462 121.223 -0.083 0.000 2.043 51 L HA -0.251 4.088 4.340 -0.000 0.000 0.212 51 L C 2.334 179.188 176.870 -0.026 0.000 1.075 51 L CA 2.244 57.060 54.840 -0.041 0.000 0.752 51 L CB -0.849 41.191 42.059 -0.032 0.000 0.891 51 L HN 0.307 nan 8.230 nan 0.000 0.432 52 Q N -0.667 119.122 119.800 -0.018 0.000 2.135 52 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 52 Q C 2.145 178.153 176.000 0.014 0.000 0.981 52 Q CA 2.080 57.903 55.803 0.033 0.000 0.856 52 Q CB -0.042 28.773 28.738 0.128 0.000 0.902 52 Q HN 0.565 nan 8.270 nan 0.000 0.425 53 K N 0.141 120.526 120.400 -0.025 0.000 2.057 53 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 53 K C 2.225 178.819 176.600 -0.009 0.000 1.050 53 K CA 1.500 57.773 56.287 -0.022 0.000 0.935 53 K CB -0.144 32.325 32.500 -0.050 0.000 0.715 53 K HN 0.302 nan 8.250 nan 0.000 0.439 54 Q N 0.928 120.720 119.800 -0.014 0.000 2.002 54 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 54 Q C 1.935 177.938 176.000 0.006 0.000 0.988 54 Q CA 2.292 58.092 55.803 -0.005 0.000 0.843 54 Q CB 0.114 28.847 28.738 -0.008 0.000 0.908 54 Q HN 0.302 nan 8.270 nan 0.000 0.420 55 V N -3.629 116.293 119.914 0.014 0.000 3.650 55 V HA 0.414 4.534 4.120 -0.000 0.000 0.271 55 V C 0.823 176.945 176.094 0.048 0.000 1.281 55 V CA 0.626 62.943 62.300 0.028 0.000 1.120 55 V CB 0.049 31.894 31.823 0.037 0.000 0.856 55 V HN 0.512 nan 8.190 nan 0.000 0.443 56 G N 1.388 110.217 108.800 0.049 0.000 2.341 56 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.278 56 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.278 56 G C -0.302 174.665 174.900 0.112 0.000 1.111 56 G CA 0.247 45.389 45.100 0.070 0.000 0.982 56 G HN 0.613 nan 8.290 nan 0.000 0.502 57 L N 0.648 121.932 121.223 0.102 0.000 2.416 57 L HA 0.397 4.736 4.340 -0.000 0.000 0.272 57 L C 1.773 178.749 176.870 0.177 0.000 1.161 57 L CA -0.425 54.487 54.840 0.120 0.000 0.845 57 L CB 0.733 42.750 42.059 -0.070 0.000 1.119 57 L HN 0.596 nan 8.230 nan 0.000 0.464 58 M N 0.878 120.625 119.600 0.247 0.000 2.248 58 M HA 0.230 4.710 4.480 -0.000 0.000 0.337 58 M C -0.008 176.349 176.300 0.095 0.000 1.121 58 M CA -0.317 55.094 55.300 0.186 0.000 1.155 58 M CB 0.510 33.257 32.600 0.245 0.000 1.514 58 M HN 0.380 nan 8.290 nan 0.000 0.452 59 E N 4.670 124.896 120.200 0.043 0.000 2.415 59 E HA 0.231 4.581 4.350 -0.000 0.000 0.260 59 E C -2.351 174.106 176.600 -0.238 0.000 1.016 59 E CA -0.998 55.388 56.400 -0.025 0.000 0.924 59 E CB 0.361 30.073 29.700 0.019 0.000 0.961 59 E HN 0.438 nan 8.360 nan 0.000 0.459 60 P HA 0.191 nan 4.420 nan 0.000 0.281 60 P C -0.428 176.572 177.300 -0.499 0.000 1.281 60 P CA -0.324 62.313 63.100 -0.772 0.000 0.811 60 P CB 1.110 31.895 31.700 -1.524 0.000 1.154 61 D N -1.014 119.146 120.400 -0.400 0.000 2.183 61 D HA -0.008 4.632 4.640 -0.000 0.000 0.205 61 D C 0.048 175.929 176.300 -0.698 0.000 0.962 61 D CA 1.763 55.532 54.000 -0.384 0.000 0.849 61 D CB 0.106 40.859 40.800 -0.077 0.000 0.978 61 D HN 0.386 nan 8.370 nan 0.000 0.488 62 Y N -1.675 118.442 120.300 -0.306 0.000 2.576 62 Y HA 0.374 4.924 4.550 -0.000 0.000 0.346 62 Y C -1.015 174.719 175.900 -0.277 0.000 1.018 62 Y CA -1.203 56.764 58.100 -0.222 0.000 1.050 62 Y CB 1.211 39.500 38.460 -0.284 0.000 1.280 62 Y HN -0.220 nan 8.280 nan 0.000 0.474 63 W N 3.091 124.472 121.300 0.134 0.000 2.475 63 W HA 0.659 5.318 4.660 -0.000 0.000 0.320 63 W C -1.321 175.304 176.519 0.176 0.000 1.022 63 W CA -0.519 56.935 57.345 0.182 0.000 1.240 63 W CB 1.227 30.865 29.460 0.297 0.000 1.328 63 W HN 0.180 nan 8.180 nan 0.000 0.439 64 L N 5.167 126.562 121.223 0.287 0.000 2.314 64 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 64 L C 0.766 177.784 176.870 0.247 0.000 1.068 64 L CA -0.386 54.555 54.840 0.168 0.000 0.894 64 L CB -0.297 41.777 42.059 0.025 0.000 1.275 64 L HN 0.410 nan 8.230 nan 0.000 0.432 65 T N -0.867 113.887 114.554 0.334 0.000 2.881 65 T HA 0.606 4.956 4.350 -0.000 0.000 0.278 65 T C 0.902 175.747 174.700 0.242 0.000 0.982 65 T CA -0.022 62.266 62.100 0.314 0.000 0.989 65 T CB 1.876 70.975 68.868 0.386 0.000 1.058 65 T HN 0.653 nan 8.240 nan 0.000 0.529 66 A N 0.087 123.029 122.820 0.204 0.000 2.560 66 A HA 0.002 4.322 4.320 -0.000 0.000 0.299 66 A C 1.005 178.675 177.584 0.143 0.000 1.484 66 A CA 0.353 52.491 52.037 0.168 0.000 0.749 66 A CB -2.565 16.552 19.000 0.196 0.000 1.072 66 A HN 2.190 nan 8.150 nan 0.000 0.426 67 V N -3.107 116.881 119.914 0.123 0.000 5.117 67 V HA -0.167 3.952 4.120 -0.000 0.000 0.285 67 V C 2.359 178.512 176.094 0.099 0.000 0.490 67 V CA 2.109 64.465 62.300 0.093 0.000 0.728 67 V CB -2.311 29.561 31.823 0.081 0.000 0.597 67 V HN 2.750 nan 8.190 nan 0.000 1.265 68 G N -0.240 108.635 108.800 0.124 0.000 2.143 68 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.249 68 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.249 68 G C 0.778 175.847 174.900 0.283 0.000 0.981 68 G CA 0.962 46.151 45.100 0.149 0.000 0.665 68 G HN 1.952 nan 8.290 nan 0.000 0.528 69 S N -1.167 114.652 115.700 0.197 0.000 2.501 69 S HA 0.344 4.814 4.470 -0.000 0.000 0.220 69 S C 0.540 175.197 174.600 0.096 0.000 0.997 69 S CA 0.916 59.184 58.200 0.114 0.000 0.919 69 S CB 0.504 63.775 63.200 0.117 0.000 0.778 69 S HN 0.561 nan 8.310 nan 0.000 0.523 70 E N 0.606 120.924 120.200 0.196 0.000 2.283 70 E HA 0.470 4.819 4.350 -0.000 0.000 0.258 70 E C -1.465 175.202 176.600 0.112 0.000 0.893 70 E CA -0.290 56.183 56.400 0.123 0.000 0.798 70 E CB 1.820 31.674 29.700 0.258 0.000 1.242 70 E HN 0.349 nan 8.360 nan 0.000 0.414 71 I N 3.095 123.625 120.570 -0.068 0.000 2.359 71 I HA 0.315 4.485 4.170 -0.000 0.000 0.294 71 I C -0.903 175.124 176.117 -0.149 0.000 0.987 71 I CA -0.711 60.533 61.300 -0.093 0.000 1.225 71 I CB 0.794 38.585 38.000 -0.348 0.000 1.366 71 I HN 0.442 nan 8.210 nan 0.000 0.466 72 Y N 4.748 125.108 120.300 0.100 0.000 2.331 72 Y HA 0.398 4.948 4.550 -0.000 0.000 0.334 72 Y C 0.389 176.379 175.900 0.151 0.000 0.960 72 Y CA -0.615 57.534 58.100 0.081 0.000 1.130 72 Y CB 1.025 39.392 38.460 -0.155 0.000 1.164 72 Y HN 0.491 nan 8.280 nan 0.000 0.458 73 H N 3.595 122.733 119.070 0.115 0.000 2.500 73 H HA 0.144 4.700 4.556 -0.000 0.000 0.351 73 H C -1.672 173.656 175.328 0.001 0.000 1.281 73 H CA -2.205 53.843 56.048 0.001 0.000 1.368 73 H CB 1.177 30.953 29.762 0.023 0.000 1.616 73 H HN 0.401 nan 8.280 nan 0.000 0.591 74 P HA -0.143 nan 4.420 nan 0.000 0.215 74 P C 1.443 178.788 177.300 0.075 0.000 1.153 74 P CA 2.104 65.237 63.100 0.056 0.000 0.853 74 P CB 0.006 31.702 31.700 -0.008 0.000 0.788 75 E N 0.006 120.247 120.200 0.068 0.000 2.265 75 E HA 0.188 4.538 4.350 -0.000 0.000 0.196 75 E C 1.164 177.786 176.600 0.038 0.000 0.996 75 E CA 1.298 57.721 56.400 0.039 0.000 0.832 75 E CB -1.038 28.668 29.700 0.009 0.000 0.756 75 E HN 0.423 nan 8.360 nan 0.000 0.491 76 G N -1.659 107.183 108.800 0.070 0.000 2.325 76 G HA2 0.239 4.199 3.960 -0.000 0.000 0.285 76 G HA3 0.239 4.199 3.960 -0.000 0.000 0.285 76 G C -0.840 174.051 174.900 -0.015 0.000 1.303 76 G CA -0.435 44.702 45.100 0.062 0.000 0.970 76 G HN 0.915 nan 8.290 nan 0.000 0.490 77 L N 1.125 122.239 121.223 -0.181 0.000 2.525 77 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 77 L C 0.363 177.098 176.870 -0.226 0.000 1.218 77 L CA -0.018 54.538 54.840 -0.474 0.000 0.878 77 L CB 0.647 42.448 42.059 -0.430 0.000 1.127 77 L HN 0.591 nan 8.230 nan 0.000 0.492 78 D N 3.216 123.513 120.400 -0.171 0.000 2.374 78 D HA 0.018 4.658 4.640 -0.000 0.000 0.240 78 D C 0.610 176.874 176.300 -0.060 0.000 1.229 78 D CA -0.120 53.840 54.000 -0.067 0.000 0.895 78 D CB 1.319 42.204 40.800 0.142 0.000 1.046 78 D HN 0.664 nan 8.370 nan 0.000 0.498 79 Q N 2.634 122.401 119.800 -0.055 0.000 2.291 79 Q HA -0.185 4.155 4.340 -0.000 0.000 0.205 79 Q C 1.428 177.427 176.000 -0.002 0.000 0.970 79 Q CA 1.462 57.245 55.803 -0.033 0.000 0.876 79 Q CB -0.234 28.498 28.738 -0.009 0.000 0.935 79 Q HN 0.675 nan 8.270 nan 0.000 0.455 80 H N -1.213 117.843 119.070 -0.025 0.000 2.326 80 H HA -0.124 4.431 4.556 -0.000 0.000 0.301 80 H C 1.607 176.922 175.328 -0.022 0.000 1.081 80 H CA 2.007 58.057 56.048 0.004 0.000 1.334 80 H CB -0.584 29.217 29.762 0.065 0.000 1.385 80 H HN 0.467 nan 8.280 nan 0.000 0.504 81 W N 1.268 122.289 121.300 -0.465 0.000 2.355 81 W HA -0.217 4.443 4.660 -0.000 0.000 0.309 81 W C 2.261 178.418 176.519 -0.604 0.000 1.206 81 W CA 1.679 58.624 57.345 -0.666 0.000 1.284 81 W CB -0.339 28.733 29.460 -0.647 0.000 1.145 81 W HN 0.413 nan 8.180 nan 0.000 0.502 82 A N 0.582 123.091 122.820 -0.518 0.000 1.933 82 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 82 A C 1.599 178.896 177.584 -0.480 0.000 1.175 82 A CA 2.116 53.672 52.037 -0.802 0.000 0.628 82 A CB -1.009 17.718 19.000 -0.455 0.000 0.814 82 A HN 0.266 nan 8.150 nan 0.000 0.444 83 D N -2.111 118.125 120.400 -0.273 0.000 2.224 83 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 83 D C 1.592 177.756 176.300 -0.228 0.000 0.965 83 D CA 1.097 55.008 54.000 -0.149 0.000 0.852 83 D CB -0.310 40.452 40.800 -0.063 0.000 0.947 83 D HN 0.697 nan 8.370 nan 0.000 0.494 84 Y N 1.242 121.205 120.300 -0.562 0.000 2.263 84 Y HA -0.073 4.476 4.550 -0.000 0.000 0.292 84 Y C 2.095 177.621 175.900 -0.624 0.000 1.130 84 Y CA 1.069 58.810 58.100 -0.599 0.000 1.179 84 Y CB -0.045 37.938 38.460 -0.795 0.000 0.998 84 Y HN -0.137 nan 8.280 nan 0.000 0.532 85 L N -0.899 119.778 121.223 -0.909 0.000 2.240 85 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 85 L C 2.350 178.970 176.870 -0.416 0.000 1.106 85 L CA 0.927 55.200 54.840 -0.944 0.000 0.793 85 L CB -0.505 40.728 42.059 -1.376 0.000 0.927 85 L HN 0.124 nan 8.230 nan 0.000 0.446 86 S N -0.809 114.804 115.700 -0.145 0.000 2.423 86 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 86 S C 0.677 175.319 174.600 0.070 0.000 1.014 86 S CA 0.595 58.913 58.200 0.197 0.000 0.965 86 S CB -0.246 63.094 63.200 0.235 0.000 0.785 86 S HN 0.406 nan 8.310 nan 0.000 0.495 87 E N 0.660 120.779 120.200 -0.134 0.000 2.417 87 E HA 0.026 4.376 4.350 -0.000 0.000 0.261 87 E C -0.068 176.443 176.600 -0.149 0.000 1.000 87 E CA 0.190 56.430 56.400 -0.267 0.000 0.919 87 E CB 0.055 29.488 29.700 -0.446 0.000 0.955 87 E HN 0.502 nan 8.360 nan 0.000 0.455 88 H N -0.671 118.429 119.070 0.049 0.000 3.395 88 H HA -0.204 4.351 4.556 -0.000 0.000 0.222 88 H C -0.434 174.968 175.328 0.124 0.000 1.099 88 H CA 0.652 56.732 56.048 0.053 0.000 1.182 88 H CB -0.906 28.870 29.762 0.023 0.000 1.188 88 H HN 0.589 nan 8.280 nan 0.000 0.317 89 W N 2.764 124.081 121.300 0.029 0.000 2.332 89 W HA 0.290 4.950 4.660 -0.000 0.000 0.306 89 W C -0.758 175.756 176.519 -0.008 0.000 1.149 89 W CA -0.541 56.811 57.345 0.013 0.000 1.271 89 W CB 0.878 30.355 29.460 0.029 0.000 1.243 89 W HN 0.074 nan 8.180 nan 0.000 0.459 90 Q N 6.562 126.017 119.800 -0.575 0.000 2.508 90 Q HA 0.099 4.439 4.340 -0.000 0.000 0.247 90 Q C 1.130 176.625 176.000 -0.842 0.000 1.047 90 Q CA -0.310 55.178 55.803 -0.525 0.000 0.783 90 Q CB 1.676 30.239 28.738 -0.292 0.000 1.172 90 Q HN 0.663 nan 8.270 nan 0.000 0.515 91 R N 1.720 121.674 120.500 -0.910 0.000 2.091 91 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 91 R C 0.463 176.550 176.300 -0.354 0.000 1.136 91 R CA 1.886 57.577 56.100 -0.682 0.000 0.959 91 R CB 0.428 30.582 30.300 -0.243 0.000 0.856 91 R HN 0.412 nan 8.270 nan 0.000 0.437 92 D N 0.280 120.529 120.400 -0.253 0.000 2.123 92 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 92 D C 1.843 178.060 176.300 -0.139 0.000 0.992 92 D CA 1.337 55.245 54.000 -0.153 0.000 0.833 92 D CB -0.110 40.618 40.800 -0.120 0.000 0.954 92 D HN 0.295 nan 8.370 nan 0.000 0.455 93 I N 0.232 120.697 120.570 -0.175 0.000 2.142 93 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 93 I C 2.335 178.376 176.117 -0.128 0.000 1.078 93 I CA 0.774 61.992 61.300 -0.137 0.000 1.343 93 I CB -0.276 37.636 38.000 -0.147 0.000 1.046 93 I HN 0.021 nan 8.210 nan 0.000 0.405 94 L N 0.174 121.278 121.223 -0.198 0.000 2.043 94 L HA -0.294 4.045 4.340 -0.000 0.000 0.212 94 L C 2.728 179.566 176.870 -0.054 0.000 1.075 94 L CA 1.651 56.400 54.840 -0.152 0.000 0.752 94 L CB -0.717 41.185 42.059 -0.262 0.000 0.891 94 L HN 0.390 nan 8.230 nan 0.000 0.432 95 Q N 0.014 119.794 119.800 -0.034 0.000 2.124 95 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 95 Q C 2.304 178.344 176.000 0.066 0.000 0.977 95 Q CA 1.594 57.445 55.803 0.080 0.000 0.850 95 Q CB -0.056 28.715 28.738 0.056 0.000 0.901 95 Q HN 0.515 nan 8.270 nan 0.000 0.429 96 A N 1.001 123.826 122.820 0.008 0.000 1.883 96 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 96 A C 1.987 179.584 177.584 0.022 0.000 1.186 96 A CA 1.534 53.576 52.037 0.008 0.000 0.624 96 A CB -0.715 18.273 19.000 -0.019 0.000 0.822 96 A HN 0.490 nan 8.150 nan 0.000 0.444 97 I N -0.427 120.153 120.570 0.018 0.000 2.142 97 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 97 I C 3.042 179.235 176.117 0.127 0.000 1.078 97 I CA 1.117 62.454 61.300 0.061 0.000 1.343 97 I CB -0.529 37.502 38.000 0.050 0.000 1.046 97 I HN 0.365 nan 8.210 nan 0.000 0.405 98 A N 0.678 123.499 122.820 0.002 0.000 1.892 98 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 98 A C 1.924 179.424 177.584 -0.140 0.000 1.188 98 A CA 2.334 54.234 52.037 -0.228 0.000 0.631 98 A CB -0.781 17.896 19.000 -0.538 0.000 0.822 98 A HN 0.379 nan 8.150 nan 0.000 0.447 99 D N -0.390 120.021 120.400 0.019 0.000 2.228 99 D HA -0.097 4.543 4.640 -0.000 0.000 0.203 99 D C 1.960 178.308 176.300 0.079 0.000 0.988 99 D CA 1.321 55.386 54.000 0.108 0.000 0.864 99 D CB -0.661 40.214 40.800 0.125 0.000 0.928 99 D HN 0.478 nan 8.370 nan 0.000 0.469 100 G N -0.456 108.388 108.800 0.072 0.000 2.470 100 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 100 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 100 G C 0.395 175.251 174.900 -0.074 0.000 1.121 100 G CA -0.137 44.953 45.100 -0.016 0.000 0.766 100 G HN 0.185 nan 8.290 nan 0.000 0.553 101 F N 0.802 120.689 119.950 -0.104 0.000 2.472 101 F HA 0.441 4.968 4.527 -0.000 0.000 0.364 101 F C 1.714 177.477 175.800 -0.063 0.000 1.090 101 F CA 0.135 58.077 58.000 -0.096 0.000 1.188 101 F CB 1.054 39.967 39.000 -0.146 0.000 1.105 101 F HN 0.234 nan 8.300 nan 0.000 0.536 102 E N 2.715 122.951 120.200 0.060 0.000 2.204 102 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 102 E C 2.005 178.654 176.600 0.082 0.000 0.990 102 E CA 1.171 57.602 56.400 0.051 0.000 0.821 102 E CB -0.538 29.171 29.700 0.014 0.000 0.750 102 E HN 0.743 nan 8.360 nan 0.000 0.477 103 A N -0.351 122.536 122.820 0.111 0.000 2.119 103 A HA 0.366 4.685 4.320 -0.000 0.000 0.216 103 A C 1.266 178.900 177.584 0.084 0.000 1.152 103 A CA 0.196 52.288 52.037 0.091 0.000 0.708 103 A CB -0.003 19.048 19.000 0.086 0.000 0.805 103 A HN 0.421 nan 8.150 nan 0.000 0.460 104 L N 0.357 121.630 121.223 0.084 0.000 2.307 104 L HA 0.553 4.893 4.340 -0.000 0.000 0.282 104 L C 0.317 177.294 176.870 0.178 0.000 1.051 104 L CA -0.480 54.404 54.840 0.074 0.000 0.804 104 L CB 1.454 43.423 42.059 -0.151 0.000 1.197 104 L HN 0.188 nan 8.230 nan 0.000 0.431 105 K N 3.910 124.462 120.400 0.253 0.000 2.345 105 K HA 0.688 5.008 4.320 -0.000 0.000 0.255 105 K C -2.886 173.846 176.600 0.220 0.000 0.934 105 K CA -1.806 54.617 56.287 0.227 0.000 0.801 105 K CB 1.273 33.878 32.500 0.175 0.000 1.137 105 K HN 0.275 nan 8.250 nan 0.000 0.424 106 P HA 0.069 nan 4.420 nan 0.000 0.266 106 P C -0.445 176.716 177.300 -0.231 0.000 1.195 106 P CA -0.115 62.870 63.100 -0.192 0.000 0.768 106 P CB 0.617 32.236 31.700 -0.135 0.000 0.838 107 Q N 0.693 120.260 119.800 -0.390 0.000 2.249 107 Q HA 0.267 4.607 4.340 -0.000 0.000 0.226 107 Q C 0.512 176.387 176.000 -0.209 0.000 0.983 107 Q CA -0.548 55.020 55.803 -0.391 0.000 0.930 107 Q CB 0.577 29.032 28.738 -0.471 0.000 1.193 107 Q HN 0.411 nan 8.270 nan 0.000 0.508 108 S N 0.750 116.375 115.700 -0.125 0.000 2.554 108 S HA -0.043 4.427 4.470 -0.000 0.000 0.290 108 S C -1.748 172.799 174.600 -0.087 0.000 1.309 108 S CA -0.907 57.249 58.200 -0.073 0.000 1.047 108 S CB 0.264 63.443 63.200 -0.035 0.000 0.828 108 S HN 0.356 nan 8.310 nan 0.000 0.509 109 P HA -0.078 nan 4.420 nan 0.000 0.218 109 P C 1.023 178.288 177.300 -0.059 0.000 1.146 109 P CA 1.119 64.177 63.100 -0.071 0.000 0.813 109 P CB 0.035 31.701 31.700 -0.057 0.000 0.778 110 L N -0.945 120.246 121.223 -0.052 0.000 2.478 110 L HA -0.048 4.292 4.340 -0.000 0.000 0.223 110 L C 1.699 178.556 176.870 -0.022 0.000 1.140 110 L CA 0.913 55.727 54.840 -0.043 0.000 0.842 110 L CB -0.523 41.501 42.059 -0.058 0.000 0.953 110 L HN -0.048 nan 8.230 nan 0.000 0.452 111 E N -0.266 119.914 120.200 -0.033 0.000 2.479 111 E HA 0.079 4.428 4.350 -0.000 0.000 0.193 111 E C 0.264 176.852 176.600 -0.020 0.000 1.049 111 E CA 0.211 56.599 56.400 -0.019 0.000 0.870 111 E CB 0.293 29.965 29.700 -0.047 0.000 0.944 111 E HN 0.411 nan 8.360 nan 0.000 0.492 112 Q N 1.059 120.840 119.800 -0.032 0.000 2.257 112 Q HA 0.427 4.767 4.340 -0.000 0.000 0.262 112 Q C 0.016 176.020 176.000 0.006 0.000 0.997 112 Q CA -0.670 55.116 55.803 -0.029 0.000 0.873 112 Q CB 1.907 30.602 28.738 -0.071 0.000 1.312 112 Q HN 0.078 nan 8.270 nan 0.000 0.450 113 N N -1.238 117.474 118.700 0.020 0.000 2.825 113 N HA 0.364 5.103 4.740 -0.000 0.000 0.253 113 N C -2.712 172.733 175.510 -0.109 0.000 1.426 113 N CA -1.464 51.592 53.050 0.009 0.000 0.851 113 N CB 0.891 39.466 38.487 0.146 0.000 1.470 113 N HN -0.037 nan 8.380 nan 0.000 0.517 114 P HA -0.103 nan 4.420 nan 0.000 0.217 114 P C -0.050 176.856 177.300 -0.656 0.000 1.148 114 P CA 1.749 64.361 63.100 -0.813 0.000 0.834 114 P CB 0.016 30.634 31.700 -1.804 0.000 0.783 115 W N -0.991 120.292 121.300 -0.030 0.000 2.966 115 W HA 0.369 5.029 4.660 -0.000 0.000 0.406 115 W C 0.418 176.818 176.519 -0.200 0.000 1.027 115 W CA -0.290 56.850 57.345 -0.342 0.000 1.930 115 W CB 0.150 29.267 29.460 -0.571 0.000 1.144 115 W HN -0.045 nan 8.180 nan 0.000 0.626 116 K N 1.633 122.138 120.400 0.176 0.000 2.565 116 K HA 0.437 4.757 4.320 -0.000 0.000 0.249 116 K C -1.230 175.460 176.600 0.150 0.000 0.958 116 K CA -0.395 55.988 56.287 0.161 0.000 0.806 116 K CB 1.358 33.935 32.500 0.129 0.000 1.194 116 K HN -0.076 nan 8.250 nan 0.000 0.434 117 I N 3.215 123.897 120.570 0.187 0.000 2.390 117 I HA 0.248 4.418 4.170 -0.000 0.000 0.283 117 I C -0.588 175.557 176.117 0.047 0.000 1.016 117 I CA -0.698 60.663 61.300 0.101 0.000 1.151 117 I CB 1.869 40.008 38.000 0.231 0.000 1.293 117 I HN 0.436 nan 8.210 nan 0.000 0.458 118 S N 4.861 120.458 115.700 -0.173 0.000 2.549 118 S HA 0.760 5.230 4.470 -0.000 0.000 0.297 118 S C -1.001 173.313 174.600 -0.476 0.000 1.115 118 S CA -0.526 57.581 58.200 -0.154 0.000 1.059 118 S CB 1.423 64.565 63.200 -0.096 0.000 1.046 118 S HN 0.362 nan 8.310 nan 0.000 0.506 119 Y N -0.140 120.122 120.300 -0.063 0.000 2.669 119 Y HA 0.460 5.010 4.550 -0.000 0.000 0.335 119 Y C -0.091 175.793 175.900 -0.026 0.000 1.116 119 Y CA -1.005 57.045 58.100 -0.083 0.000 1.081 119 Y CB 1.349 39.789 38.460 -0.034 0.000 1.297 119 Y HN 0.667 nan 8.280 nan 0.000 0.484 120 H N 0.752 119.953 119.070 0.219 0.000 2.489 120 H HA 0.463 5.019 4.556 -0.000 0.000 0.343 120 H C -1.378 174.034 175.328 0.140 0.000 1.086 120 H CA -1.050 55.092 56.048 0.157 0.000 1.198 120 H CB 2.081 31.911 29.762 0.113 0.000 1.490 120 H HN 0.373 nan 8.280 nan 0.000 0.504 121 L N 3.380 124.760 121.223 0.263 0.000 2.305 121 L HA 0.131 4.471 4.340 -0.000 0.000 0.281 121 L C 0.150 177.104 176.870 0.140 0.000 1.085 121 L CA -0.301 54.628 54.840 0.149 0.000 0.813 121 L CB 0.708 42.838 42.059 0.119 0.000 1.157 121 L HN 0.627 nan 8.230 nan 0.000 0.436 122 D N 6.319 126.783 120.400 0.106 0.000 2.493 122 D HA 0.012 4.652 4.640 -0.000 0.000 0.240 122 D C -1.771 174.578 176.300 0.082 0.000 1.142 122 D CA -1.068 52.984 54.000 0.088 0.000 0.872 122 D CB 1.700 42.544 40.800 0.073 0.000 1.173 122 D HN 0.440 nan 8.370 nan 0.000 0.467 123 P HA -0.099 nan 4.420 nan 0.000 0.221 123 P C 0.652 177.986 177.300 0.057 0.000 1.145 123 P CA 1.168 64.305 63.100 0.061 0.000 0.795 123 P CB 0.226 31.950 31.700 0.040 0.000 0.775 124 Q N -1.315 118.516 119.800 0.052 0.000 2.392 124 Q HA 0.251 4.591 4.340 -0.000 0.000 0.203 124 Q C 0.769 176.798 176.000 0.048 0.000 0.917 124 Q CA -0.231 55.599 55.803 0.045 0.000 0.939 124 Q CB 0.117 28.878 28.738 0.037 0.000 1.063 124 Q HN 0.128 nan 8.270 nan 0.000 0.516 125 A N 0.699 123.553 122.820 0.056 0.000 2.351 125 A HA 0.219 4.539 4.320 -0.000 0.000 0.257 125 A C -0.246 177.373 177.584 0.058 0.000 1.087 125 A CA -0.534 51.536 52.037 0.054 0.000 0.798 125 A CB 0.592 19.625 19.000 0.055 0.000 1.033 125 A HN 0.434 nan 8.150 nan 0.000 0.488 126 C N 3.395 122.725 119.300 0.050 0.000 2.482 126 C HA 0.461 4.921 4.460 -0.000 0.000 0.378 126 C C -1.008 174.011 174.990 0.048 0.000 1.284 126 C CA -1.445 57.604 59.018 0.052 0.000 1.826 126 C CB -0.203 27.563 27.740 0.044 0.000 2.473 126 C HN 0.719 nan 8.230 nan 0.000 0.562 127 P HA -0.128 nan 4.420 nan 0.000 0.219 127 P C 1.634 178.942 177.300 0.013 0.000 1.146 127 P CA 2.188 65.336 63.100 0.081 0.000 0.808 127 P CB -0.102 31.736 31.700 0.229 0.000 0.779 128 T N -3.624 110.949 114.554 0.033 0.000 2.996 128 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 128 T C 1.735 176.434 174.700 -0.002 0.000 1.126 128 T CA 0.757 62.870 62.100 0.022 0.000 1.103 128 T CB -1.369 67.520 68.868 0.035 0.000 0.870 128 T HN -0.011 nan 8.240 nan 0.000 0.528 129 V N 0.956 120.861 119.914 -0.015 0.000 2.626 129 V HA 0.028 4.148 4.120 -0.000 0.000 0.252 129 V C 2.263 178.278 176.094 -0.133 0.000 1.067 129 V CA 1.220 63.519 62.300 -0.001 0.000 1.081 129 V CB -0.537 31.307 31.823 0.035 0.000 0.686 129 V HN 0.651 nan 8.190 nan 0.000 0.468 130 I N 0.087 120.515 120.570 -0.238 0.000 2.614 130 I HA -0.127 4.043 4.170 -0.000 0.000 0.258 130 I C 1.969 177.963 176.117 -0.205 0.000 1.189 130 I CA 1.322 62.410 61.300 -0.353 0.000 1.462 130 I CB -0.377 37.272 38.000 -0.586 0.000 1.092 130 I HN 0.368 nan 8.210 nan 0.000 0.442 131 D N 0.263 120.604 120.400 -0.098 0.000 2.183 131 D HA -0.170 4.470 4.640 -0.000 0.000 0.205 131 D C 2.018 178.305 176.300 -0.022 0.000 0.962 131 D CA 0.794 54.774 54.000 -0.033 0.000 0.849 131 D CB -0.098 40.708 40.800 0.010 0.000 0.978 131 D HN 0.394 nan 8.370 nan 0.000 0.488 132 Q N 0.306 120.104 119.800 -0.003 0.000 2.050 132 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 132 Q C 2.259 178.300 176.000 0.069 0.000 0.980 132 Q CA 0.903 56.753 55.803 0.078 0.000 0.840 132 Q CB -0.051 28.794 28.738 0.179 0.000 0.898 132 Q HN 0.153 nan 8.270 nan 0.000 0.424 133 L N 0.373 121.496 121.223 -0.167 0.000 2.017 133 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 133 L C 2.148 178.907 176.870 -0.184 0.000 1.073 133 L CA 2.275 56.857 54.840 -0.431 0.000 0.745 133 L CB -0.941 40.575 42.059 -0.905 0.000 0.894 133 L HN 0.165 nan 8.230 nan 0.000 0.432 134 T N 0.232 114.701 114.554 -0.142 0.000 2.665 134 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 134 T C 1.595 176.286 174.700 -0.015 0.000 1.035 134 T CA 1.908 63.970 62.100 -0.063 0.000 1.151 134 T CB -0.405 68.443 68.868 -0.033 0.000 0.862 134 T HN 0.749 nan 8.240 nan 0.000 0.438 135 E N 0.883 121.085 120.200 0.004 0.000 2.106 135 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 135 E C 2.267 178.884 176.600 0.027 0.000 0.984 135 E CA 0.878 57.292 56.400 0.022 0.000 0.806 135 E CB -0.432 29.286 29.700 0.031 0.000 0.750 135 E HN 0.418 nan 8.360 nan 0.000 0.458 136 M N 0.580 120.207 119.600 0.044 0.000 2.159 136 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 136 M C 2.029 178.348 176.300 0.032 0.000 1.063 136 M CA 1.433 56.770 55.300 0.062 0.000 1.110 136 M CB 0.070 32.760 32.600 0.151 0.000 1.374 136 M HN 0.208 nan 8.290 nan 0.000 0.411 137 L N -0.675 120.554 121.223 0.010 0.000 2.095 137 L HA -0.163 4.177 4.340 -0.000 0.000 0.204 137 L C 2.457 179.329 176.870 0.002 0.000 1.080 137 L CA 0.690 55.527 54.840 -0.006 0.000 0.759 137 L CB -0.727 41.320 42.059 -0.021 0.000 0.914 137 L HN 0.132 nan 8.230 nan 0.000 0.439 138 K N 0.631 121.037 120.400 0.011 0.000 2.152 138 K HA -0.185 4.134 4.320 -0.000 0.000 0.206 138 K C 1.768 178.375 176.600 0.011 0.000 1.048 138 K CA 1.284 57.582 56.287 0.018 0.000 0.933 138 K CB -0.206 32.309 32.500 0.024 0.000 0.721 138 K HN 0.410 nan 8.250 nan 0.000 0.447 139 E N 0.839 121.044 120.200 0.010 0.000 2.478 139 E HA -0.060 4.290 4.350 -0.000 0.000 0.198 139 E C 0.282 176.880 176.600 -0.005 0.000 1.046 139 E CA 0.249 56.652 56.400 0.005 0.000 0.870 139 E CB 0.092 29.797 29.700 0.009 0.000 0.818 139 E HN 0.360 nan 8.360 nan 0.000 0.527 140 T N -3.475 111.073 114.554 -0.010 0.000 2.904 140 T HA 0.258 4.608 4.350 -0.000 0.000 0.290 140 T C 1.353 176.039 174.700 -0.023 0.000 1.018 140 T CA -0.363 61.723 62.100 -0.023 0.000 1.075 140 T CB 1.741 70.586 68.868 -0.039 0.000 0.986 140 T HN 0.001 nan 8.240 nan 0.000 0.523 141 G N 1.074 109.855 108.800 -0.031 0.000 2.470 141 G HA2 0.023 3.983 3.960 -0.000 0.000 0.220 141 G HA3 0.023 3.983 3.960 -0.000 0.000 0.220 141 G C 0.672 175.553 174.900 -0.032 0.000 1.121 141 G CA -0.069 45.010 45.100 -0.036 0.000 0.766 141 G HN 0.863 nan 8.290 nan 0.000 0.553 142 I N 2.774 123.328 120.570 -0.027 0.000 2.741 142 I HA 0.055 4.224 4.170 -0.000 0.000 0.288 142 I C -1.690 174.459 176.117 0.052 0.000 1.192 142 I CA -1.233 60.066 61.300 -0.001 0.000 1.426 142 I CB 0.578 38.541 38.000 -0.061 0.000 1.367 142 I HN 0.002 nan 8.210 nan 0.000 0.563 143 P HA 0.136 nan 4.420 nan 0.000 0.271 143 P C -0.614 176.813 177.300 0.211 0.000 1.380 143 P CA 0.114 63.284 63.100 0.117 0.000 0.992 143 P CB 0.317 32.075 31.700 0.096 0.000 1.230 144 V N 3.407 123.426 119.914 0.175 0.000 3.103 144 V HA 0.521 4.641 4.120 -0.000 0.000 0.318 144 V C 0.156 176.334 176.094 0.140 0.000 1.114 144 V CA -0.867 61.577 62.300 0.239 0.000 1.020 144 V CB 2.059 33.992 31.823 0.183 0.000 1.085 144 V HN 0.363 nan 8.190 nan 0.000 0.446 145 Q N 0.257 120.142 119.800 0.142 0.000 2.359 145 Q HA 0.691 5.031 4.340 -0.000 0.000 0.274 145 Q C -1.874 174.183 176.000 0.094 0.000 1.074 145 Q CA -0.652 55.204 55.803 0.088 0.000 0.810 145 Q CB 3.044 31.818 28.738 0.060 0.000 1.342 145 Q HN 0.580 nan 8.270 nan 0.000 0.427 146 V N 3.738 123.694 119.914 0.069 0.000 2.409 146 V HA 0.484 4.604 4.120 -0.000 0.000 0.291 146 V C -0.501 175.646 176.094 0.088 0.000 1.020 146 V CA -0.484 61.853 62.300 0.062 0.000 0.848 146 V CB 1.430 33.257 31.823 0.007 0.000 0.990 146 V HN 0.630 nan 8.190 nan 0.000 0.430 147 I N 5.516 126.155 120.570 0.114 0.000 2.339 147 I HA 0.441 4.610 4.170 -0.000 0.000 0.290 147 I C -0.767 175.494 176.117 0.241 0.000 0.994 147 I CA -0.235 61.150 61.300 0.142 0.000 1.191 147 I CB 1.341 39.406 38.000 0.108 0.000 1.343 147 I HN 0.543 nan 8.210 nan 0.000 0.458 148 F N 6.881 126.854 119.950 0.040 0.000 2.403 148 F HA 0.497 5.024 4.527 -0.000 0.000 0.355 148 F C 0.010 175.839 175.800 0.048 0.000 1.119 148 F CA -0.469 57.557 58.000 0.044 0.000 1.007 148 F CB 1.117 40.136 39.000 0.031 0.000 1.194 148 F HN 0.540 nan 8.300 nan 0.000 0.443 149 S N 2.442 118.134 115.700 -0.014 0.000 2.568 149 S HA 0.468 4.938 4.470 -0.000 0.000 0.293 149 S C 0.071 174.537 174.600 -0.224 0.000 1.089 149 S CA -0.339 57.771 58.200 -0.151 0.000 0.945 149 S CB 1.763 64.959 63.200 -0.008 0.000 1.077 149 S HN 0.789 nan 8.310 nan 0.000 0.485 150 S N 0.583 116.159 115.700 -0.208 0.000 3.358 150 S HA -0.178 4.292 4.470 -0.000 0.000 0.309 150 S C 1.400 175.876 174.600 -0.208 0.000 1.247 150 S CA 1.640 59.748 58.200 -0.153 0.000 0.961 150 S CB -1.863 61.303 63.200 -0.056 0.000 1.074 150 S HN 2.504 nan 8.310 nan 0.000 0.625 151 G N 0.970 109.474 108.800 -0.493 0.000 2.189 151 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.267 151 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.267 151 G C 0.508 175.443 174.900 0.057 0.000 0.975 151 G CA 1.619 46.467 45.100 -0.420 0.000 0.644 151 G HN 1.040 nan 8.290 nan 0.000 0.537 152 K N -1.307 119.178 120.400 0.142 0.000 2.567 152 K HA 0.229 4.549 4.320 -0.000 0.000 0.199 152 K C -0.235 176.621 176.600 0.426 0.000 1.412 152 K CA 0.092 56.566 56.287 0.313 0.000 1.020 152 K CB 0.414 32.973 32.500 0.099 0.000 1.487 152 K HN 0.090 nan 8.250 nan 0.000 0.531 153 D N 2.617 123.224 120.400 0.345 0.000 2.343 153 D HA 0.153 4.793 4.640 -0.000 0.000 0.255 153 D C -0.698 175.846 176.300 0.407 0.000 1.187 153 D CA 0.047 54.269 54.000 0.370 0.000 0.875 153 D CB 1.910 42.861 40.800 0.252 0.000 1.136 153 D HN -0.035 nan 8.370 nan 0.000 0.469 154 V N 3.566 123.672 119.914 0.319 0.000 2.448 154 V HA 0.248 4.368 4.120 -0.000 0.000 0.295 154 V C -0.202 176.018 176.094 0.211 0.000 1.025 154 V CA -0.790 61.654 62.300 0.239 0.000 0.859 154 V CB 2.112 33.993 31.823 0.097 0.000 0.988 154 V HN 0.378 nan 8.190 nan 0.000 0.431 155 D N 4.527 125.035 120.400 0.180 0.000 2.502 155 D HA 0.505 5.145 4.640 -0.000 0.000 0.249 155 D C -0.978 175.419 176.300 0.162 0.000 1.092 155 D CA -0.406 53.691 54.000 0.162 0.000 0.839 155 D CB 2.739 43.618 40.800 0.131 0.000 1.264 155 D HN 0.186 nan 8.370 nan 0.000 0.511 156 L N 2.818 124.165 121.223 0.207 0.000 2.262 156 L HA 0.451 4.791 4.340 -0.000 0.000 0.288 156 L C -0.180 176.870 176.870 0.301 0.000 1.035 156 L CA -0.182 54.807 54.840 0.248 0.000 0.820 156 L CB 0.779 43.008 42.059 0.283 0.000 1.204 156 L HN 0.195 nan 8.230 nan 0.000 0.424 157 L N 4.113 125.455 121.223 0.198 0.000 2.309 157 L HA 0.675 5.015 4.340 -0.000 0.000 0.261 157 L C -2.326 174.442 176.870 -0.171 0.000 1.021 157 L CA -2.208 52.607 54.840 -0.042 0.000 0.823 157 L CB 2.093 44.120 42.059 -0.053 0.000 1.366 157 L HN 0.290 nan 8.230 nan 0.000 0.423 158 P HA 0.010 nan 4.420 nan 0.000 0.268 158 P C -0.087 177.122 177.300 -0.152 0.000 1.208 158 P CA -0.016 62.810 63.100 -0.457 0.000 0.777 158 P CB 0.558 31.827 31.700 -0.719 0.000 0.875 159 Q N 1.892 121.677 119.800 -0.025 0.000 2.297 159 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 159 Q C 0.967 176.933 176.000 -0.057 0.000 0.981 159 Q CA 1.268 57.064 55.803 -0.011 0.000 0.876 159 Q CB -0.006 28.745 28.738 0.021 0.000 0.921 159 Q HN 0.365 nan 8.270 nan 0.000 0.446 160 R N -1.108 119.298 120.500 -0.158 0.000 2.831 160 R HA 0.231 4.571 4.340 -0.000 0.000 0.337 160 R C 0.569 176.781 176.300 -0.147 0.000 1.200 160 R CA 0.273 56.291 56.100 -0.136 0.000 1.088 160 R CB 0.537 30.691 30.300 -0.243 0.000 1.397 160 R HN -0.087 nan 8.270 nan 0.000 0.581 161 S N 0.521 116.155 115.700 -0.108 0.000 2.733 161 S HA 0.009 4.479 4.470 -0.000 0.000 0.247 161 S C 0.113 174.768 174.600 0.093 0.000 1.043 161 S CA -0.532 57.651 58.200 -0.028 0.000 1.066 161 S CB 0.019 63.074 63.200 -0.242 0.000 1.045 161 S HN 0.612 nan 8.310 nan 0.000 0.586 162 N N 1.726 120.462 118.700 0.059 0.000 2.229 162 N HA 0.093 4.833 4.740 -0.000 0.000 0.242 162 N C 0.759 176.302 175.510 0.055 0.000 1.327 162 N CA -0.069 53.008 53.050 0.046 0.000 0.896 162 N CB 0.147 38.641 38.487 0.011 0.000 1.129 162 N HN 0.037 nan 8.380 nan 0.000 0.490 163 K N -1.542 118.860 120.400 0.004 0.000 2.147 163 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 163 K C 1.915 178.477 176.600 -0.062 0.000 1.049 163 K CA 1.321 57.590 56.287 -0.031 0.000 0.936 163 K CB -0.530 31.930 32.500 -0.068 0.000 0.722 163 K HN 0.726 nan 8.250 nan 0.000 0.446 164 G N 1.521 110.283 108.800 -0.064 0.000 2.402 164 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 164 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 164 G C 1.343 176.241 174.900 -0.004 0.000 1.162 164 G CA 0.502 45.564 45.100 -0.064 0.000 0.777 164 G HN 0.195 nan 8.290 nan 0.000 0.539 165 N N 1.102 119.841 118.700 0.066 0.000 2.270 165 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 165 N C 2.465 178.054 175.510 0.133 0.000 1.016 165 N CA 1.005 54.152 53.050 0.163 0.000 0.870 165 N CB -0.253 38.393 38.487 0.266 0.000 0.979 165 N HN 0.300 nan 8.380 nan 0.000 0.431 166 A N 0.485 123.318 122.820 0.022 0.000 1.898 166 A HA -0.099 4.220 4.320 -0.000 0.000 0.216 166 A C 2.401 179.819 177.584 -0.277 0.000 1.181 166 A CA 1.774 53.614 52.037 -0.328 0.000 0.620 166 A CB -1.017 17.850 19.000 -0.221 0.000 0.819 166 A HN 0.222 nan 8.150 nan 0.000 0.442 167 T N -0.045 114.412 114.554 -0.162 0.000 2.708 167 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 167 T C 2.102 176.715 174.700 -0.147 0.000 1.037 167 T CA 1.848 63.850 62.100 -0.164 0.000 1.146 167 T CB -0.280 68.510 68.868 -0.130 0.000 0.865 167 T HN 0.611 nan 8.240 nan 0.000 0.435 168 Q N -0.596 119.159 119.800 -0.075 0.000 2.135 168 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 168 Q C 2.062 178.027 176.000 -0.059 0.000 0.981 168 Q CA 1.621 57.398 55.803 -0.043 0.000 0.856 168 Q CB -0.298 28.455 28.738 0.025 0.000 0.902 168 Q HN 0.651 nan 8.270 nan 0.000 0.425 169 Y N 0.859 121.033 120.300 -0.209 0.000 2.145 169 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 169 Y C 1.926 177.647 175.900 -0.298 0.000 1.145 169 Y CA 1.210 59.151 58.100 -0.264 0.000 1.148 169 Y CB -0.299 37.842 38.460 -0.532 0.000 0.981 169 Y HN 0.093 nan 8.280 nan 0.000 0.507 170 L N 0.800 121.772 121.223 -0.419 0.000 2.046 170 L HA -0.235 4.104 4.340 -0.000 0.000 0.208 170 L C 2.324 178.927 176.870 -0.445 0.000 1.077 170 L CA 1.928 56.436 54.840 -0.553 0.000 0.747 170 L CB -0.893 40.859 42.059 -0.511 0.000 0.896 170 L HN 0.350 nan 8.230 nan 0.000 0.432 171 Q N -1.299 118.317 119.800 -0.307 0.000 2.124 171 Q HA -0.276 4.064 4.340 -0.000 0.000 0.202 171 Q C 2.305 178.164 176.000 -0.236 0.000 0.977 171 Q CA 2.134 57.795 55.803 -0.237 0.000 0.850 171 Q CB -0.317 28.332 28.738 -0.148 0.000 0.901 171 Q HN 0.796 nan 8.270 nan 0.000 0.429 172 Q N 0.405 120.061 119.800 -0.240 0.000 2.123 172 Q HA -0.192 4.148 4.340 -0.000 0.000 0.199 172 Q C 1.576 177.407 176.000 -0.281 0.000 0.966 172 Q CA 1.860 57.533 55.803 -0.217 0.000 0.845 172 Q CB -0.951 27.683 28.738 -0.173 0.000 0.907 172 Q HN 0.612 nan 8.270 nan 0.000 0.439 173 H N -0.106 118.658 119.070 -0.510 0.000 2.387 173 H HA 0.101 4.657 4.556 -0.000 0.000 0.299 173 H C 1.630 176.716 175.328 -0.403 0.000 1.090 173 H CA 1.737 57.478 56.048 -0.512 0.000 1.332 173 H CB 0.039 29.370 29.762 -0.718 0.000 1.386 173 H HN 0.427 nan 8.280 nan 0.000 0.516 174 L N -0.680 120.266 121.223 -0.462 0.000 2.585 174 L HA 0.312 4.652 4.340 -0.000 0.000 0.226 174 L C 1.167 177.850 176.870 -0.312 0.000 1.113 174 L CA 0.300 54.843 54.840 -0.495 0.000 0.876 174 L CB 0.094 41.746 42.059 -0.678 0.000 1.072 174 L HN 0.403 nan 8.230 nan 0.000 0.468 175 A N 0.370 123.041 122.820 -0.248 0.000 2.791 175 A HA -0.199 4.121 4.320 -0.000 0.000 0.292 175 A C 0.336 177.858 177.584 -0.103 0.000 1.487 175 A CA 0.825 52.770 52.037 -0.153 0.000 0.760 175 A CB -1.683 17.240 19.000 -0.127 0.000 1.031 175 A HN 0.255 nan 8.150 nan 0.000 0.503 176 M N 0.056 119.583 119.600 -0.120 0.000 2.300 176 M HA 0.557 5.036 4.480 -0.000 0.000 0.348 176 M C 0.520 176.790 176.300 -0.050 0.000 1.151 176 M CA 0.479 55.742 55.300 -0.062 0.000 1.046 176 M CB 0.917 33.471 32.600 -0.076 0.000 1.647 176 M HN 0.880 nan 8.290 nan 0.000 0.451 177 E N 3.954 124.147 120.200 -0.012 0.000 2.349 177 E HA 0.326 4.676 4.350 -0.000 0.000 0.262 177 E C -2.355 174.249 176.600 0.007 0.000 1.088 177 E CA -1.610 54.790 56.400 -0.001 0.000 0.899 177 E CB -0.225 29.487 29.700 0.019 0.000 1.044 177 E HN 0.513 nan 8.360 nan 0.000 0.420 178 P HA -0.150 nan 4.420 nan 0.000 0.218 178 P C 1.535 178.864 177.300 0.048 0.000 1.149 178 P CA 2.105 65.215 63.100 0.018 0.000 0.817 178 P CB 0.307 32.022 31.700 0.024 0.000 0.785 179 S N -1.435 114.305 115.700 0.068 0.000 2.515 179 S HA -0.093 4.376 4.470 -0.000 0.000 0.231 179 S C 1.693 176.439 174.600 0.243 0.000 0.987 179 S CA 0.693 58.961 58.200 0.113 0.000 0.936 179 S CB -0.839 62.407 63.200 0.077 0.000 0.766 179 S HN 0.247 nan 8.310 nan 0.000 0.528 180 Q N 0.739 120.641 119.800 0.171 0.000 2.319 180 Q HA 0.213 4.553 4.340 -0.000 0.000 0.202 180 Q C -0.337 175.621 176.000 -0.071 0.000 0.896 180 Q CA 0.217 56.124 55.803 0.173 0.000 0.942 180 Q CB 0.637 29.432 28.738 0.095 0.000 1.083 180 Q HN 0.427 nan 8.270 nan 0.000 0.510 181 T N 1.056 115.574 114.554 -0.060 0.000 2.867 181 T HA 0.487 4.837 4.350 -0.000 0.000 0.282 181 T C -1.098 173.473 174.700 -0.214 0.000 1.000 181 T CA -0.470 61.532 62.100 -0.163 0.000 1.042 181 T CB 1.435 70.252 68.868 -0.086 0.000 0.973 181 T HN -0.047 nan 8.240 nan 0.000 0.465 182 L N 4.573 125.634 121.223 -0.269 0.000 2.406 182 L HA 0.686 5.025 4.340 -0.000 0.000 0.272 182 L C -0.806 176.032 176.870 -0.053 0.000 0.980 182 L CA -0.857 53.886 54.840 -0.162 0.000 0.831 182 L CB 1.439 43.357 42.059 -0.235 0.000 1.253 182 L HN 0.530 nan 8.230 nan 0.000 0.406 183 V N 1.733 121.644 119.914 -0.004 0.000 2.459 183 V HA 0.736 4.856 4.120 -0.000 0.000 0.295 183 V C -0.442 175.690 176.094 0.064 0.000 1.029 183 V CA -0.596 61.675 62.300 -0.049 0.000 0.874 183 V CB 1.126 32.814 31.823 -0.225 0.000 0.985 183 V HN 0.855 nan 8.190 nan 0.000 0.438 184 C N 4.191 123.543 119.300 0.086 0.000 2.340 184 C HA 0.984 5.444 4.460 -0.000 0.000 0.323 184 C C 0.823 175.923 174.990 0.185 0.000 1.260 184 C CA -0.016 59.133 59.018 0.218 0.000 1.464 184 C CB 0.126 28.006 27.740 0.233 0.000 2.156 184 C HN 1.381 nan 8.230 nan 0.000 0.476 185 G N 1.267 110.295 108.800 0.380 0.000 2.733 185 G HA2 0.686 4.646 3.960 -0.000 0.000 0.288 185 G HA3 0.686 4.646 3.960 -0.000 0.000 0.288 185 G C -0.463 174.591 174.900 0.256 0.000 1.373 185 G CA -0.193 45.092 45.100 0.307 0.000 0.895 185 G HN 0.719 nan 8.290 nan 0.000 0.479 186 D N -2.906 117.588 120.400 0.156 0.000 2.345 186 D HA 0.166 4.806 4.640 -0.000 0.000 0.290 186 D C 0.882 177.206 176.300 0.041 0.000 1.107 186 D CA 0.939 54.978 54.000 0.065 0.000 0.836 186 D CB 0.674 41.490 40.800 0.027 0.000 1.406 186 D HN 0.629 nan 8.370 nan 0.000 0.532 187 S N -1.492 114.243 115.700 0.058 0.000 2.851 187 S HA 0.592 5.062 4.470 -0.000 0.000 0.313 187 S C 1.474 176.089 174.600 0.025 0.000 1.163 187 S CA -0.400 57.814 58.200 0.024 0.000 0.850 187 S CB 0.729 63.933 63.200 0.006 0.000 1.245 187 S HN 0.099 nan 8.310 nan 0.000 0.558 188 G N 1.292 110.089 108.800 -0.006 0.000 2.471 188 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 188 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 188 G C 0.983 175.885 174.900 0.002 0.000 1.125 188 G CA 0.865 45.963 45.100 -0.004 0.000 0.775 188 G HN 0.882 nan 8.290 nan 0.000 0.548 189 N N 0.172 118.881 118.700 0.016 0.000 2.370 189 N HA 0.040 4.779 4.740 -0.000 0.000 0.198 189 N C 0.323 175.822 175.510 -0.018 0.000 1.156 189 N CA 0.375 53.436 53.050 0.017 0.000 0.839 189 N CB 0.240 38.754 38.487 0.045 0.000 0.989 189 N HN 0.102 nan 8.380 nan 0.000 0.468 190 D N -0.054 120.327 120.400 -0.032 0.000 2.479 190 D HA 0.239 4.879 4.640 -0.000 0.000 0.216 190 D C 1.764 177.948 176.300 -0.193 0.000 1.110 190 D CA -0.196 53.747 54.000 -0.096 0.000 0.841 190 D CB 0.604 41.429 40.800 0.042 0.000 1.040 190 D HN 0.207 nan 8.370 nan 0.000 0.505 191 I N 1.363 121.834 120.570 -0.165 0.000 2.248 191 I HA -0.213 3.956 4.170 -0.000 0.000 0.248 191 I C 2.472 178.346 176.117 -0.404 0.000 1.107 191 I CA 1.470 62.523 61.300 -0.412 0.000 1.373 191 I CB -0.261 37.446 38.000 -0.488 0.000 1.055 191 I HN 0.029 nan 8.210 nan 0.000 0.418 192 G N 0.963 109.614 108.800 -0.248 0.000 2.442 192 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 192 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 192 G C 1.693 176.462 174.900 -0.218 0.000 1.141 192 G CA 0.550 45.544 45.100 -0.177 0.000 0.763 192 G HN 0.297 nan 8.290 nan 0.000 0.554 193 L N -0.807 120.194 121.223 -0.369 0.000 2.046 193 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 193 L C 2.565 179.167 176.870 -0.447 0.000 1.077 193 L CA 0.906 55.462 54.840 -0.473 0.000 0.747 193 L CB -0.398 41.216 42.059 -0.742 0.000 0.896 193 L HN 0.209 nan 8.230 nan 0.000 0.432 194 F N -0.300 119.520 119.950 -0.217 0.000 2.661 194 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 194 F C 2.195 178.040 175.800 0.074 0.000 1.137 194 F CA 0.385 58.277 58.000 -0.180 0.000 1.454 194 F CB -0.264 38.315 39.000 -0.702 0.000 1.103 194 F HN 0.087 nan 8.300 nan 0.000 0.577 195 E N -0.370 119.880 120.200 0.083 0.000 2.435 195 E HA -0.007 4.343 4.350 -0.000 0.000 0.195 195 E C 0.620 177.334 176.600 0.189 0.000 1.029 195 E CA 0.254 56.778 56.400 0.206 0.000 0.865 195 E CB 0.049 29.785 29.700 0.058 0.000 0.833 195 E HN 0.153 nan 8.360 nan 0.000 0.510 196 T N 0.540 115.176 114.554 0.135 0.000 2.882 196 T HA 0.041 4.391 4.350 -0.000 0.000 0.287 196 T C 1.025 175.820 174.700 0.158 0.000 1.014 196 T CA -0.207 61.954 62.100 0.102 0.000 1.049 196 T CB 1.275 70.156 68.868 0.022 0.000 1.001 196 T HN 0.062 nan 8.240 nan 0.000 0.525 197 S N 0.348 116.112 115.700 0.108 0.000 2.763 197 S HA 0.434 4.904 4.470 -0.000 0.000 0.237 197 S C 0.550 175.193 174.600 0.073 0.000 0.966 197 S CA -0.788 57.472 58.200 0.100 0.000 1.017 197 S CB -0.267 62.978 63.200 0.075 0.000 0.780 197 S HN 0.769 nan 8.310 nan 0.000 0.476 198 A N 2.066 124.931 122.820 0.074 0.000 2.293 198 A HA 0.662 4.981 4.320 -0.000 0.000 0.302 198 A C 0.384 177.998 177.584 0.051 0.000 1.119 198 A CA -0.923 51.136 52.037 0.038 0.000 0.823 198 A CB 0.518 19.516 19.000 -0.003 0.000 1.097 198 A HN 0.395 nan 8.150 nan 0.000 0.491 199 R N 0.419 120.894 120.500 -0.042 0.000 2.570 199 R HA 0.369 4.709 4.340 -0.000 0.000 0.277 199 R C 0.380 176.655 176.300 -0.041 0.000 1.039 199 R CA 0.579 56.527 56.100 -0.252 0.000 1.065 199 R CB 0.017 29.890 30.300 -0.711 0.000 0.964 199 R HN 0.865 nan 8.270 nan 0.000 0.428 200 G N -0.303 108.638 108.800 0.235 0.000 2.619 200 G HA2 0.512 4.472 3.960 -0.000 0.000 0.296 200 G HA3 0.512 4.472 3.960 -0.000 0.000 0.296 200 G C -1.529 173.787 174.900 0.693 0.000 1.334 200 G CA -0.496 44.929 45.100 0.542 0.000 0.934 200 G HN 0.408 nan 8.290 nan 0.000 0.476 201 V N 1.775 122.081 119.914 0.654 0.000 2.638 201 V HA 0.651 4.771 4.120 -0.000 0.000 0.306 201 V C -0.885 175.394 176.094 0.308 0.000 1.052 201 V CA -0.951 61.652 62.300 0.506 0.000 0.885 201 V CB 1.435 33.551 31.823 0.489 0.000 0.999 201 V HN 0.615 nan 8.190 nan 0.000 0.424 202 I N 7.595 128.168 120.570 0.004 0.000 2.312 202 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 202 I C 0.340 176.395 176.117 -0.102 0.000 1.008 202 I CA -0.878 60.325 61.300 -0.161 0.000 1.226 202 I CB 1.771 39.487 38.000 -0.472 0.000 1.371 202 I HN 0.651 nan 8.210 nan 0.000 0.468 203 V N 3.662 123.561 119.914 -0.025 0.000 3.032 203 V HA 0.093 4.212 4.120 -0.000 0.000 0.307 203 V C 1.508 177.536 176.094 -0.110 0.000 1.097 203 V CA -0.258 62.013 62.300 -0.048 0.000 1.191 203 V CB 0.562 32.357 31.823 -0.047 0.000 0.964 203 V HN 0.849 nan 8.190 nan 0.000 0.494 204 R N 2.880 123.314 120.500 -0.109 0.000 2.083 204 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 204 R C 1.865 178.096 176.300 -0.115 0.000 1.137 204 R CA 2.067 58.098 56.100 -0.115 0.000 0.951 204 R CB -0.717 29.533 30.300 -0.084 0.000 0.851 204 R HN 1.033 nan 8.270 nan 0.000 0.434 205 N N 0.407 119.017 118.700 -0.149 0.000 2.471 205 N HA 0.011 4.751 4.740 -0.000 0.000 0.205 205 N C -0.461 174.979 175.510 -0.117 0.000 1.251 205 N CA 0.588 53.548 53.050 -0.151 0.000 0.843 205 N CB -0.289 38.036 38.487 -0.269 0.000 1.044 205 N HN 0.195 nan 8.380 nan 0.000 0.461 206 A N 0.627 123.388 122.820 -0.098 0.000 2.507 206 A HA 0.047 4.367 4.320 -0.000 0.000 0.235 206 A C 0.663 178.221 177.584 -0.044 0.000 1.070 206 A CA -0.113 51.884 52.037 -0.067 0.000 0.768 206 A CB 0.352 19.303 19.000 -0.081 0.000 1.011 206 A HN 0.303 nan 8.150 nan 0.000 0.502 207 Q N 0.979 120.762 119.800 -0.027 0.000 2.354 207 Q HA 0.162 4.502 4.340 -0.000 0.000 0.244 207 Q C -1.629 174.369 176.000 -0.003 0.000 0.969 207 Q CA -1.802 53.986 55.803 -0.024 0.000 0.885 207 Q CB 0.041 28.757 28.738 -0.036 0.000 1.241 207 Q HN 0.446 nan 8.270 nan 0.000 0.461 208 P HA -0.219 nan 4.420 nan 0.000 0.216 208 P C 0.513 177.864 177.300 0.085 0.000 1.153 208 P CA 1.590 64.712 63.100 0.038 0.000 0.858 208 P CB 0.373 32.084 31.700 0.017 0.000 0.789 209 E N -0.587 119.632 120.200 0.031 0.000 2.070 209 E HA -0.198 4.151 4.350 -0.000 0.000 0.197 209 E C 1.921 178.638 176.600 0.195 0.000 1.004 209 E CA 0.988 57.431 56.400 0.071 0.000 0.805 209 E CB -1.433 28.254 29.700 -0.022 0.000 0.744 209 E HN 0.147 nan 8.360 nan 0.000 0.451 210 L N 0.430 121.732 121.223 0.132 0.000 2.056 210 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 210 L C 2.027 179.035 176.870 0.230 0.000 1.078 210 L CA 1.515 56.449 54.840 0.157 0.000 0.749 210 L CB -0.324 41.757 42.059 0.037 0.000 0.901 210 L HN 0.158 nan 8.230 nan 0.000 0.433 211 L N -1.156 120.157 121.223 0.151 0.000 2.046 211 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 211 L C 2.707 179.723 176.870 0.243 0.000 1.077 211 L CA 1.565 56.496 54.840 0.152 0.000 0.747 211 L CB -1.099 41.007 42.059 0.077 0.000 0.896 211 L HN 0.485 nan 8.230 nan 0.000 0.432 212 H N -0.619 118.551 119.070 0.167 0.000 2.321 212 H HA -0.267 4.289 4.556 -0.000 0.000 0.300 212 H C 2.096 177.558 175.328 0.224 0.000 1.087 212 H CA 2.224 58.368 56.048 0.159 0.000 1.319 212 H CB -0.365 29.481 29.762 0.140 0.000 1.379 212 H HN 0.450 nan 8.280 nan 0.000 0.501 213 W N 1.024 122.549 121.300 0.374 0.000 2.318 213 W HA -0.311 4.349 4.660 -0.000 0.000 0.313 213 W C 2.476 179.175 176.519 0.301 0.000 1.221 213 W CA 2.434 60.010 57.345 0.384 0.000 1.266 213 W CB -1.042 28.569 29.460 0.251 0.000 1.150 213 W HN 0.253 nan 8.180 nan 0.000 0.496 214 Y N 1.391 121.890 120.300 0.331 0.000 2.256 214 Y HA -0.294 4.256 4.550 -0.000 0.000 0.288 214 Y C 2.080 177.920 175.900 -0.100 0.000 1.155 214 Y CA 2.299 60.457 58.100 0.096 0.000 1.203 214 Y CB -0.465 38.050 38.460 0.092 0.000 0.980 214 Y HN -0.095 nan 8.280 nan 0.000 0.530 215 D N -0.282 120.042 120.400 -0.127 0.000 2.144 215 D HA -0.159 4.480 4.640 -0.000 0.000 0.200 215 D C 1.929 177.995 176.300 -0.390 0.000 0.978 215 D CA 1.503 55.338 54.000 -0.275 0.000 0.833 215 D CB -0.144 40.506 40.800 -0.249 0.000 0.961 215 D HN 0.580 nan 8.370 nan 0.000 0.470 216 Q N -1.350 118.189 119.800 -0.434 0.000 2.165 216 Q HA -0.031 4.309 4.340 -0.000 0.000 0.197 216 Q C 1.415 176.922 176.000 -0.822 0.000 0.952 216 Q CA 0.726 56.164 55.803 -0.608 0.000 0.848 216 Q CB 0.103 28.476 28.738 -0.608 0.000 0.931 216 Q HN 0.361 nan 8.270 nan 0.000 0.470 217 W N 0.309 121.150 121.300 -0.765 0.000 3.103 217 W HA 0.327 4.987 4.660 -0.000 0.000 0.325 217 W C 0.760 176.942 176.519 -0.560 0.000 1.170 217 W CA -0.405 56.481 57.345 -0.764 0.000 1.712 217 W CB 0.130 28.877 29.460 -1.189 0.000 1.068 217 W HN -0.065 nan 8.180 nan 0.000 0.592 218 G N 1.867 110.404 108.800 -0.437 0.000 2.138 218 G HA2 0.292 4.252 3.960 -0.000 0.000 0.256 218 G HA3 0.292 4.252 3.960 -0.000 0.000 0.256 218 G C -0.240 174.662 174.900 0.004 0.000 1.141 218 G CA 0.516 45.488 45.100 -0.214 0.000 0.967 218 G HN 0.238 nan 8.290 nan 0.000 0.435 219 D N 0.710 121.303 120.400 0.320 0.000 2.549 219 D HA 0.577 5.217 4.640 -0.000 0.000 0.270 219 D C 1.769 178.110 176.300 0.068 0.000 1.181 219 D CA 0.239 54.267 54.000 0.047 0.000 1.070 219 D CB 0.562 41.338 40.800 -0.040 0.000 1.154 219 D HN 0.615 nan 8.370 nan 0.000 0.602 220 S N -1.542 114.194 115.700 0.060 0.000 2.447 220 S HA -0.177 4.292 4.470 -0.000 0.000 0.233 220 S C 1.850 176.589 174.600 0.232 0.000 1.006 220 S CA 1.299 59.585 58.200 0.144 0.000 0.957 220 S CB -0.304 62.960 63.200 0.107 0.000 0.773 220 S HN 0.663 nan 8.310 nan 0.000 0.507 221 R N 1.582 122.146 120.500 0.107 0.000 2.276 221 R HA 0.065 4.405 4.340 -0.000 0.000 0.203 221 R C -0.341 176.179 176.300 0.368 0.000 1.017 221 R CA 0.335 56.536 56.100 0.169 0.000 1.010 221 R CB -0.322 29.965 30.300 -0.022 0.000 0.900 221 R HN 0.534 nan 8.270 nan 0.000 0.469 222 H N -0.228 119.154 119.070 0.521 0.000 2.527 222 H HA 0.165 4.721 4.556 -0.000 0.000 0.321 222 H C -1.642 174.068 175.328 0.637 0.000 1.087 222 H CA -0.719 55.691 56.048 0.603 0.000 1.337 222 H CB 1.079 31.238 29.762 0.662 0.000 1.440 222 H HN 0.105 nan 8.280 nan 0.000 0.490 223 Y N 3.035 123.648 120.300 0.522 0.000 2.350 223 Y HA 0.315 4.865 4.550 -0.000 0.000 0.338 223 Y C -0.671 175.186 175.900 -0.071 0.000 0.961 223 Y CA -1.158 57.055 58.100 0.189 0.000 1.100 223 Y CB 0.883 39.383 38.460 0.065 0.000 1.179 223 Y HN 0.482 nan 8.280 nan 0.000 0.454 224 R N 4.834 124.865 120.500 -0.781 0.000 2.205 224 R HA 0.499 4.838 4.340 -0.000 0.000 0.342 224 R C -0.563 175.172 176.300 -0.942 0.000 1.058 224 R CA -0.185 55.444 56.100 -0.785 0.000 0.904 224 R CB 0.594 30.484 30.300 -0.684 0.000 1.089 224 R HN 0.846 nan 8.270 nan 0.000 0.471 225 A N 2.837 125.334 122.820 -0.539 0.000 2.386 225 A HA 0.114 4.434 4.320 -0.000 0.000 0.248 225 A C 0.941 178.402 177.584 -0.205 0.000 1.082 225 A CA -0.083 51.794 52.037 -0.267 0.000 0.789 225 A CB 0.574 19.599 19.000 0.042 0.000 1.025 225 A HN 0.758 nan 8.150 nan 0.000 0.490 226 Q N 0.456 120.192 119.800 -0.106 0.000 2.339 226 Q HA 0.051 4.391 4.340 -0.000 0.000 0.205 226 Q C 0.303 176.281 176.000 -0.036 0.000 0.925 226 Q CA 0.497 56.253 55.803 -0.078 0.000 0.898 226 Q CB 0.099 28.809 28.738 -0.047 0.000 1.013 226 Q HN 0.705 nan 8.270 nan 0.000 0.504 227 S N 1.425 117.123 115.700 -0.004 0.000 2.601 227 S HA 0.249 4.719 4.470 -0.000 0.000 0.271 227 S C 0.143 174.749 174.600 0.010 0.000 1.305 227 S CA -0.618 57.593 58.200 0.020 0.000 1.022 227 S CB 1.279 64.503 63.200 0.041 0.000 0.940 227 S HN 0.307 nan 8.310 nan 0.000 0.525 228 S N 0.887 116.610 115.700 0.039 0.000 2.681 228 S HA 0.725 5.195 4.470 -0.000 0.000 0.299 228 S C -0.189 174.462 174.600 0.085 0.000 1.113 228 S CA -0.560 57.628 58.200 -0.021 0.000 1.013 228 S CB 0.436 63.616 63.200 -0.035 0.000 1.076 228 S HN 0.901 nan 8.310 nan 0.000 0.534 229 H N 0.121 119.192 119.070 0.002 0.000 1.452 229 H HA -0.249 4.307 4.556 -0.000 0.000 0.090 229 H C 1.665 176.972 175.328 -0.034 0.000 2.786 229 H CA 0.804 56.848 56.048 -0.007 0.000 1.901 229 H CB -1.503 28.244 29.762 -0.026 0.000 2.257 229 H HN 1.009 nan 8.280 nan 0.000 0.961 230 A N 0.429 123.283 122.820 0.057 0.000 2.084 230 A HA -0.120 4.200 4.320 -0.000 0.000 0.221 230 A C 2.558 180.102 177.584 -0.067 0.000 1.161 230 A CA 2.389 54.335 52.037 -0.151 0.000 0.653 230 A CB -1.349 17.435 19.000 -0.360 0.000 0.802 230 A HN 0.833 nan 8.150 nan 0.000 0.457 231 G N -0.800 108.027 108.800 0.044 0.000 2.448 231 G HA2 0.047 4.007 3.960 -0.000 0.000 0.219 231 G HA3 0.047 4.007 3.960 -0.000 0.000 0.219 231 G C 1.589 176.515 174.900 0.043 0.000 1.127 231 G CA 1.158 46.312 45.100 0.091 0.000 0.766 231 G HN 0.776 nan 8.290 nan 0.000 0.552 232 A N 0.725 123.574 122.820 0.049 0.000 1.969 232 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 232 A C 2.327 179.965 177.584 0.090 0.000 1.169 232 A CA 0.921 53.004 52.037 0.077 0.000 0.635 232 A CB -0.241 18.805 19.000 0.076 0.000 0.810 232 A HN 0.379 nan 8.150 nan 0.000 0.445 233 I N -0.474 120.120 120.570 0.041 0.000 2.315 233 I HA -0.224 3.945 4.170 -0.000 0.000 0.248 233 I C 2.333 178.454 176.117 0.006 0.000 1.117 233 I CA 0.925 62.247 61.300 0.037 0.000 1.404 233 I CB -0.313 37.651 38.000 -0.061 0.000 1.071 233 I HN 0.286 nan 8.210 nan 0.000 0.419 234 L N 0.400 121.589 121.223 -0.055 0.000 2.056 234 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 234 L C 2.632 179.444 176.870 -0.097 0.000 1.078 234 L CA 1.394 56.157 54.840 -0.129 0.000 0.749 234 L CB -0.506 41.440 42.059 -0.189 0.000 0.901 234 L HN 0.305 nan 8.230 nan 0.000 0.433 235 E N 0.241 120.416 120.200 -0.042 0.000 2.058 235 E HA -0.264 4.085 4.350 -0.000 0.000 0.194 235 E C 2.165 178.711 176.600 -0.090 0.000 0.997 235 E CA 1.356 57.735 56.400 -0.035 0.000 0.801 235 E CB 0.033 29.771 29.700 0.062 0.000 0.746 235 E HN 0.474 nan 8.360 nan 0.000 0.450 236 A N 0.939 123.765 122.820 0.010 0.000 1.898 236 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 236 A C 2.160 179.875 177.584 0.219 0.000 1.181 236 A CA 1.085 53.159 52.037 0.061 0.000 0.620 236 A CB -0.563 18.662 19.000 0.374 0.000 0.819 236 A HN 0.313 nan 8.150 nan 0.000 0.442 237 I N -0.267 120.431 120.570 0.214 0.000 2.264 237 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 237 I C 2.906 179.099 176.117 0.127 0.000 1.111 237 I CA 1.101 62.567 61.300 0.277 0.000 1.382 237 I CB -0.231 37.861 38.000 0.153 0.000 1.060 237 I HN 0.390 nan 8.210 nan 0.000 0.418 238 A N -0.212 122.595 122.820 -0.022 0.000 1.897 238 A HA -0.260 4.060 4.320 -0.000 0.000 0.215 238 A C 2.146 179.645 177.584 -0.141 0.000 1.181 238 A CA 1.704 53.690 52.037 -0.085 0.000 0.620 238 A CB -0.833 18.095 19.000 -0.120 0.000 0.821 238 A HN 0.477 nan 8.150 nan 0.000 0.443 239 H N -0.780 118.071 119.070 -0.364 0.000 2.267 239 H HA -0.128 4.428 4.556 -0.000 0.000 0.297 239 H C 1.205 176.177 175.328 -0.594 0.000 1.080 239 H CA 2.267 57.938 56.048 -0.629 0.000 1.278 239 H CB -0.451 28.558 29.762 -1.256 0.000 1.365 239 H HN 0.461 nan 8.280 nan 0.000 0.489 240 F N 0.142 119.888 119.950 -0.339 0.000 2.804 240 F HA 0.080 4.607 4.527 -0.000 0.000 0.303 240 F C 0.643 176.063 175.800 -0.633 0.000 1.154 240 F CA 0.617 58.291 58.000 -0.544 0.000 1.401 240 F CB -0.119 38.540 39.000 -0.568 0.000 1.106 240 F HN 0.187 nan 8.300 nan 0.000 0.568 241 D N 0.454 120.700 120.400 -0.256 0.000 2.689 241 D HA -0.263 4.377 4.640 -0.000 0.000 0.237 241 D C -0.341 175.886 176.300 -0.123 0.000 1.148 241 D CA 0.405 54.305 54.000 -0.167 0.000 0.656 241 D CB -1.351 39.344 40.800 -0.174 0.000 1.050 241 D HN 0.223 nan 8.370 nan 0.000 0.426 242 F N 0.103 120.102 119.950 0.082 0.000 2.375 242 F HA 0.419 4.946 4.527 -0.000 0.000 0.333 242 F C 1.567 177.418 175.800 0.086 0.000 1.104 242 F CA -0.871 57.180 58.000 0.085 0.000 1.149 242 F CB 0.818 39.877 39.000 0.099 0.000 1.190 242 F HN -0.012 nan 8.300 nan 0.000 0.533 243 L N 2.091 123.501 121.223 0.311 0.000 3.601 243 L HA -0.267 4.073 4.340 -0.000 0.000 0.469 243 L C 0.214 177.183 176.870 0.165 0.000 1.294 243 L CA -0.467 54.496 54.840 0.204 0.000 0.829 243 L CB -2.259 39.923 42.059 0.205 0.000 1.628 243 L HN 0.603 nan 8.230 nan 0.000 0.868 244 S N 0.000 115.774 115.700 0.123 0.000 2.498 244 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 244 S CA 0.000 58.246 58.200 0.077 0.000 1.107 244 S CB 0.000 63.227 63.200 0.045 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517