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 2qyh_1_A DATA FIRST_RESID 2 DATA SEQUENCE GRKIVFFDID GTLLDEQKQL PLSTIEAVRR LKQSGVYVAI ATGRAPFXFE DATA SEQUENCE HVRKQLGIDS FVSFNGQYVV FEGNVLYKQP LRREKVRALT EEAHKNGHPL DATA SEQUENCE VFXDAEKXRA SIGDHPHIHV SXASLKFAHP PVDPLYYENK DIYQALLFCR DATA SEQUENCE AEEEEPYVRN YPEFRFVRWH DVSTDVLPAG GSKAEGIRXX IEKLGIDKKD DATA SEQUENCE VYAFGDGLND IEXLSFVGTG VAXGNAHEEV KRVADFVTKP VDKEGIWYGL DATA SEQUENCE KQLQLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.914 174.900 0.023 0.000 0.946 2 G CA 0.000 45.106 45.100 0.011 0.000 0.502 3 R N 0.899 121.414 120.500 0.026 0.000 2.694 3 R HA 0.295 4.635 4.340 -0.000 0.000 0.268 3 R C -0.073 176.261 176.300 0.057 0.000 1.061 3 R CA 0.093 56.218 56.100 0.042 0.000 1.133 3 R CB 0.964 31.292 30.300 0.048 0.000 1.020 3 R HN 0.460 nan 8.270 nan 0.000 0.475 4 K N 1.587 122.032 120.400 0.075 0.000 2.203 4 K HA 0.534 4.854 4.320 -0.000 0.000 0.251 4 K C -0.413 176.250 176.600 0.106 0.000 0.944 4 K CA -0.663 55.695 56.287 0.118 0.000 0.829 4 K CB 2.032 34.608 32.500 0.126 0.000 1.125 4 K HN 0.456 nan 8.250 nan 0.000 0.430 5 I N 1.365 122.013 120.570 0.129 0.000 2.686 5 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 5 I C -1.577 174.552 176.117 0.020 0.000 1.114 5 I CA -1.054 60.269 61.300 0.039 0.000 1.038 5 I CB 1.898 39.855 38.000 -0.072 0.000 1.238 5 I HN 0.270 nan 8.210 nan 0.000 0.420 6 V N 7.050 126.877 119.914 -0.145 0.000 2.487 6 V HA 0.460 4.580 4.120 -0.000 0.000 0.298 6 V C -0.844 174.984 176.094 -0.443 0.000 1.028 6 V CA -0.444 61.731 62.300 -0.208 0.000 0.860 6 V CB 1.545 33.171 31.823 -0.327 0.000 0.991 6 V HN 0.453 nan 8.190 nan 0.000 0.427 7 F N 4.383 124.240 119.950 -0.154 0.000 2.436 7 F HA 0.720 5.247 4.527 -0.000 0.000 0.340 7 F C -0.250 175.430 175.800 -0.200 0.000 1.113 7 F CA -0.471 57.483 58.000 -0.077 0.000 1.022 7 F CB 1.414 40.444 39.000 0.050 0.000 1.128 7 F HN 0.291 nan 8.300 nan 0.000 0.466 8 F N 1.475 121.604 119.950 0.299 0.000 2.522 8 F HA 0.353 4.880 4.527 -0.000 0.000 0.324 8 F C 0.154 176.023 175.800 0.115 0.000 1.077 8 F CA -0.938 57.176 58.000 0.190 0.000 0.944 8 F CB 1.242 40.274 39.000 0.054 0.000 1.175 8 F HN 0.338 nan 8.300 nan 0.000 0.468 9 D N 0.792 121.361 120.400 0.282 0.000 2.440 9 D HA 0.398 5.038 4.640 -0.000 0.000 0.258 9 D C 0.674 176.997 176.300 0.037 0.000 1.092 9 D CA -0.153 53.899 54.000 0.087 0.000 1.016 9 D CB 1.726 42.568 40.800 0.069 0.000 1.141 9 D HN 0.303 nan 8.370 nan 0.000 0.552 10 I N 0.245 120.763 120.570 -0.088 0.000 2.490 10 I HA -0.060 4.110 4.170 -0.000 0.000 0.234 10 I C 0.507 176.606 176.117 -0.030 0.000 1.066 10 I CA 0.391 61.634 61.300 -0.095 0.000 1.405 10 I CB -0.368 37.520 38.000 -0.186 0.000 1.191 10 I HN 0.269 nan 8.210 nan 0.000 0.433 11 D N 1.856 122.236 120.400 -0.033 0.000 2.520 11 D HA 0.162 4.802 4.640 -0.000 0.000 0.243 11 D C 1.277 177.597 176.300 0.032 0.000 1.160 11 D CA 1.465 55.465 54.000 0.000 0.000 0.877 11 D CB 0.283 41.077 40.800 -0.010 0.000 1.150 11 D HN 0.618 nan 8.370 nan 0.000 0.494 12 G N 2.369 111.193 108.800 0.041 0.000 2.189 12 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.267 12 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.267 12 G C 1.061 176.012 174.900 0.086 0.000 0.975 12 G CA 1.060 46.196 45.100 0.060 0.000 0.644 12 G HN 0.554 nan 8.290 nan 0.000 0.537 13 T N -0.473 114.131 114.554 0.083 0.000 3.391 13 T HA 0.336 4.686 4.350 -0.000 0.000 0.233 13 T C 2.337 177.057 174.700 0.034 0.000 0.960 13 T CA 0.782 62.957 62.100 0.125 0.000 1.342 13 T CB -0.092 68.892 68.868 0.194 0.000 1.124 13 T HN 0.100 nan 8.240 nan 0.000 0.396 14 L N 0.429 121.636 121.223 -0.026 0.000 2.095 14 L HA 0.282 4.622 4.340 -0.000 0.000 0.204 14 L C 0.314 177.141 176.870 -0.071 0.000 1.080 14 L CA 0.762 55.525 54.840 -0.129 0.000 0.759 14 L CB -0.121 41.840 42.059 -0.163 0.000 0.914 14 L HN 0.127 nan 8.230 nan 0.000 0.439 15 L N 0.298 121.504 121.223 -0.028 0.000 2.325 15 L HA 0.212 4.552 4.340 -0.000 0.000 0.279 15 L C -0.253 176.626 176.870 0.016 0.000 1.054 15 L CA -1.023 53.817 54.840 0.000 0.000 0.804 15 L CB 1.199 43.273 42.059 0.025 0.000 1.200 15 L HN 0.120 nan 8.230 nan 0.000 0.436 16 D N 0.666 121.076 120.400 0.018 0.000 2.376 16 D HA -0.003 4.637 4.640 -0.000 0.000 0.268 16 D C 0.546 176.863 176.300 0.029 0.000 1.252 16 D CA -0.352 53.662 54.000 0.024 0.000 1.041 16 D CB 0.555 41.366 40.800 0.018 0.000 1.109 16 D HN 0.428 nan 8.370 nan 0.000 0.552 17 E N -1.855 118.363 120.200 0.030 0.000 2.478 17 E HA -0.065 4.285 4.350 -0.000 0.000 0.198 17 E C 1.087 177.705 176.600 0.031 0.000 1.046 17 E CA 0.624 57.043 56.400 0.032 0.000 0.870 17 E CB 0.017 29.736 29.700 0.032 0.000 0.818 17 E HN 0.280 nan 8.360 nan 0.000 0.527 18 Q N -0.235 119.581 119.800 0.026 0.000 2.319 18 Q HA 0.156 4.496 4.340 -0.000 0.000 0.202 18 Q C -0.055 175.961 176.000 0.026 0.000 0.896 18 Q CA 0.087 55.904 55.803 0.023 0.000 0.942 18 Q CB 0.624 29.371 28.738 0.015 0.000 1.083 18 Q HN -0.060 nan 8.270 nan 0.000 0.510 19 K N -0.568 119.853 120.400 0.035 0.000 3.391 19 K HA -0.140 4.180 4.320 -0.000 0.000 0.307 19 K C -0.567 176.065 176.600 0.052 0.000 1.304 19 K CA 0.472 56.789 56.287 0.050 0.000 0.904 19 K CB -1.165 31.366 32.500 0.051 0.000 1.293 19 K HN 0.260 nan 8.250 nan 0.000 0.470 20 Q N 0.159 119.979 119.800 0.032 0.000 2.214 20 Q HA 0.423 4.763 4.340 -0.000 0.000 0.251 20 Q C -0.098 175.912 176.000 0.016 0.000 0.936 20 Q CA -0.867 54.951 55.803 0.025 0.000 0.894 20 Q CB 1.277 30.021 28.738 0.010 0.000 1.252 20 Q HN 0.180 nan 8.270 nan 0.000 0.448 21 L N 3.445 124.673 121.223 0.009 0.000 2.257 21 L HA 0.407 4.747 4.340 -0.000 0.000 0.290 21 L C -2.341 174.513 176.870 -0.027 0.000 1.044 21 L CA -1.493 53.337 54.840 -0.016 0.000 0.810 21 L CB 0.813 42.861 42.059 -0.019 0.000 1.193 21 L HN 0.346 nan 8.230 nan 0.000 0.425 22 P HA 0.072 nan 4.420 nan 0.000 0.269 22 P C 0.566 177.834 177.300 -0.053 0.000 1.209 22 P CA -0.448 62.629 63.100 -0.038 0.000 0.776 22 P CB 0.724 32.407 31.700 -0.028 0.000 0.876 23 L N 2.411 123.597 121.223 -0.061 0.000 2.042 23 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 23 L C 2.261 179.069 176.870 -0.103 0.000 1.076 23 L CA 2.326 57.119 54.840 -0.079 0.000 0.749 23 L CB -1.579 40.427 42.059 -0.087 0.000 0.893 23 L HN 0.441 nan 8.230 nan 0.000 0.432 24 S N -2.923 112.703 115.700 -0.123 0.000 2.419 24 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 24 S C 1.884 176.481 174.600 -0.006 0.000 1.016 24 S CA 1.520 59.624 58.200 -0.160 0.000 0.974 24 S CB -0.883 62.207 63.200 -0.184 0.000 0.786 24 S HN 0.449 nan 8.310 nan 0.000 0.492 25 T N 2.751 117.290 114.554 -0.024 0.000 2.812 25 T HA 0.187 4.537 4.350 -0.000 0.000 0.264 25 T C 1.704 176.363 174.700 -0.068 0.000 1.042 25 T CA 1.232 63.298 62.100 -0.058 0.000 1.140 25 T CB -0.430 68.359 68.868 -0.132 0.000 0.870 25 T HN 0.395 nan 8.240 nan 0.000 0.445 26 I N 0.945 121.477 120.570 -0.063 0.000 2.208 26 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 26 I C 2.853 178.961 176.117 -0.015 0.000 1.097 26 I CA 1.133 62.401 61.300 -0.054 0.000 1.363 26 I CB -0.318 37.651 38.000 -0.052 0.000 1.051 26 I HN 0.158 nan 8.210 nan 0.000 0.413 27 E N 1.076 121.279 120.200 0.005 0.000 2.051 27 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 27 E C 2.310 179.045 176.600 0.225 0.000 0.991 27 E CA 1.552 57.995 56.400 0.071 0.000 0.799 27 E CB -0.226 29.442 29.700 -0.054 0.000 0.748 27 E HN 0.459 nan 8.360 nan 0.000 0.449 28 A N 0.770 123.775 122.820 0.308 0.000 1.873 28 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 28 A C 2.621 180.244 177.584 0.065 0.000 1.193 28 A CA 2.071 54.255 52.037 0.245 0.000 0.629 28 A CB -0.941 18.157 19.000 0.165 0.000 0.826 28 A HN 0.174 nan 8.150 nan 0.000 0.447 29 V N 0.408 120.320 119.914 -0.003 0.000 2.392 29 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 29 V C 2.658 178.749 176.094 -0.005 0.000 1.059 29 V CA 2.353 64.638 62.300 -0.026 0.000 1.051 29 V CB -0.949 30.826 31.823 -0.081 0.000 0.658 29 V HN 0.702 nan 8.190 nan 0.000 0.455 30 R N 0.156 120.663 120.500 0.012 0.000 2.082 30 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 30 R C 2.591 178.902 176.300 0.019 0.000 1.136 30 R CA 1.666 57.774 56.100 0.013 0.000 0.935 30 R CB -0.277 30.038 30.300 0.026 0.000 0.842 30 R HN 0.293 nan 8.270 nan 0.000 0.430 31 R N 0.662 121.192 120.500 0.051 0.000 2.091 31 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 31 R C 2.303 178.593 176.300 -0.016 0.000 1.136 31 R CA 0.937 57.055 56.100 0.030 0.000 0.959 31 R CB -1.182 29.149 30.300 0.051 0.000 0.856 31 R HN 0.279 nan 8.270 nan 0.000 0.437 32 L N 1.592 122.801 121.223 -0.023 0.000 2.042 32 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 32 L C 2.098 178.946 176.870 -0.038 0.000 1.076 32 L CA 1.845 56.660 54.840 -0.042 0.000 0.749 32 L CB -0.387 41.662 42.059 -0.017 0.000 0.893 32 L HN 0.100 nan 8.230 nan 0.000 0.432 33 K N -0.956 119.424 120.400 -0.033 0.000 2.103 33 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 33 K C 1.930 178.510 176.600 -0.034 0.000 1.052 33 K CA 1.427 57.687 56.287 -0.046 0.000 0.945 33 K CB -0.091 32.376 32.500 -0.055 0.000 0.722 33 K HN 0.586 nan 8.250 nan 0.000 0.443 34 Q N -0.058 119.728 119.800 -0.023 0.000 2.369 34 Q HA 0.013 4.353 4.340 -0.000 0.000 0.206 34 Q C 1.171 177.161 176.000 -0.017 0.000 0.963 34 Q CA 1.207 57.000 55.803 -0.016 0.000 0.894 34 Q CB 0.136 28.869 28.738 -0.008 0.000 0.965 34 Q HN -0.056 nan 8.270 nan 0.000 0.475 35 S N 0.080 115.766 115.700 -0.025 0.000 2.593 35 S HA 0.223 4.693 4.470 -0.000 0.000 0.217 35 S C 1.156 175.743 174.600 -0.020 0.000 0.966 35 S CA 0.420 58.603 58.200 -0.029 0.000 0.914 35 S CB 0.341 63.511 63.200 -0.050 0.000 0.776 35 S HN 0.775 nan 8.310 nan 0.000 0.523 36 G N 1.091 109.884 108.800 -0.013 0.000 2.143 36 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.249 36 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.249 36 G C 0.093 175.005 174.900 0.021 0.000 0.981 36 G CA 0.081 45.185 45.100 0.006 0.000 0.665 36 G HN 0.426 nan 8.290 nan 0.000 0.528 37 V N 1.017 120.930 119.914 -0.003 0.000 2.432 37 V HA 0.395 4.515 4.120 -0.000 0.000 0.271 37 V C 0.646 176.759 176.094 0.033 0.000 1.046 37 V CA -0.872 61.433 62.300 0.009 0.000 0.945 37 V CB 0.874 32.666 31.823 -0.051 0.000 0.992 37 V HN 0.294 nan 8.190 nan 0.000 0.471 38 Y N 4.690 124.966 120.300 -0.040 0.000 2.511 38 Y HA 0.302 4.852 4.550 -0.000 0.000 0.332 38 Y C 0.199 176.046 175.900 -0.088 0.000 1.177 38 Y CA 0.498 58.572 58.100 -0.044 0.000 1.422 38 Y CB 0.924 39.364 38.460 -0.035 0.000 1.271 38 Y HN 0.409 nan 8.280 nan 0.000 0.550 39 V N 5.698 125.510 119.914 -0.169 0.000 2.495 39 V HA 0.856 4.976 4.120 -0.000 0.000 0.298 39 V C -0.345 175.757 176.094 0.014 0.000 1.031 39 V CA -0.331 61.949 62.300 -0.033 0.000 0.871 39 V CB 1.021 32.858 31.823 0.023 0.000 0.988 39 V HN 0.925 nan 8.190 nan 0.000 0.432 40 A N 5.093 127.937 122.820 0.040 0.000 2.583 40 A HA 0.939 5.259 4.320 -0.000 0.000 0.289 40 A C -1.397 176.381 177.584 0.324 0.000 1.151 40 A CA -0.602 51.536 52.037 0.169 0.000 0.695 40 A CB 1.519 20.575 19.000 0.094 0.000 1.290 40 A HN 0.649 nan 8.150 nan 0.000 0.419 41 I N -0.075 120.775 120.570 0.467 0.000 2.646 41 I HA 0.664 4.834 4.170 -0.000 0.000 0.299 41 I C 0.088 176.467 176.117 0.436 0.000 1.036 41 I CA -0.687 60.857 61.300 0.406 0.000 1.074 41 I CB 2.212 40.350 38.000 0.230 0.000 1.258 41 I HN 0.802 nan 8.210 nan 0.000 0.430 42 A N 3.590 126.562 122.820 0.255 0.000 2.385 42 A HA 0.760 5.080 4.320 -0.000 0.000 0.290 42 A C -0.631 176.942 177.584 -0.019 0.000 1.094 42 A CA -0.420 51.684 52.037 0.111 0.000 0.729 42 A CB 1.722 20.724 19.000 0.003 0.000 1.194 42 A HN 0.644 nan 8.150 nan 0.000 0.442 43 T N 0.372 114.868 114.554 -0.097 0.000 2.792 43 T HA 0.569 4.919 4.350 -0.000 0.000 0.303 43 T C 1.044 175.661 174.700 -0.139 0.000 1.310 43 T CA 0.454 62.441 62.100 -0.190 0.000 1.007 43 T CB 1.385 69.979 68.868 -0.457 0.000 1.335 43 T HN 1.096 nan 8.240 nan 0.000 0.504 44 G N 0.873 109.589 108.800 -0.140 0.000 2.603 44 G HA2 0.137 4.097 3.960 -0.000 0.000 0.214 44 G HA3 0.137 4.097 3.960 -0.000 0.000 0.214 44 G C 0.644 175.442 174.900 -0.170 0.000 1.140 44 G CA -0.034 45.012 45.100 -0.090 0.000 0.800 44 G HN 0.648 nan 8.290 nan 0.000 0.533 45 R N 0.346 120.683 120.500 -0.272 0.000 2.811 45 R HA 0.374 4.714 4.340 -0.000 0.000 0.265 45 R C 0.377 176.366 176.300 -0.518 0.000 1.026 45 R CA 0.101 55.994 56.100 -0.345 0.000 1.142 45 R CB 0.434 30.563 30.300 -0.285 0.000 1.027 45 R HN 0.200 nan 8.270 nan 0.000 0.465 46 A N 3.588 125.929 122.820 -0.799 0.000 2.340 46 A HA 0.263 4.583 4.320 -0.000 0.000 0.268 46 A C -1.628 175.482 177.584 -0.789 0.000 1.100 46 A CA -1.518 49.692 52.037 -1.379 0.000 0.803 46 A CB 0.338 18.573 19.000 -1.274 0.000 1.043 46 A HN 0.488 nan 8.150 nan 0.000 0.488 47 P HA -0.168 nan 4.420 nan 0.000 0.215 47 P C 0.591 177.463 177.300 -0.715 0.000 1.163 47 P CA 1.480 64.178 63.100 -0.669 0.000 0.894 47 P CB -0.308 31.271 31.700 -0.202 0.000 0.791 51 E N 2.155 122.122 120.200 -0.388 0.000 2.153 51 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 51 E C 1.902 178.428 176.600 -0.124 0.000 0.988 51 E CA 2.300 58.517 56.400 -0.305 0.000 0.811 51 E CB -0.424 29.194 29.700 -0.136 0.000 0.746 51 E HN 0.816 nan 8.360 nan 0.000 0.466 52 H N -0.360 118.677 119.070 -0.054 0.000 2.353 52 H HA -0.051 4.505 4.556 -0.000 0.000 0.300 52 H C 2.203 177.529 175.328 -0.003 0.000 1.090 52 H CA 1.452 57.490 56.048 -0.017 0.000 1.327 52 H CB -0.897 28.867 29.762 0.003 0.000 1.383 52 H HN 0.011 nan 8.280 nan 0.000 0.508 53 V N 1.527 121.098 119.914 -0.573 0.000 2.343 53 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 53 V C 3.016 179.044 176.094 -0.110 0.000 1.051 53 V CA 1.898 64.025 62.300 -0.289 0.000 1.036 53 V CB -0.663 30.992 31.823 -0.281 0.000 0.654 53 V HN 0.291 nan 8.190 nan 0.000 0.451 54 R N -0.006 120.437 120.500 -0.095 0.000 2.081 54 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 54 R C 2.442 178.725 176.300 -0.029 0.000 1.131 54 R CA 1.726 57.803 56.100 -0.039 0.000 0.960 54 R CB -0.233 29.998 30.300 -0.115 0.000 0.856 54 R HN 0.311 nan 8.270 nan 0.000 0.436 55 K N 0.791 121.168 120.400 -0.038 0.000 2.097 55 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 55 K C 1.950 178.545 176.600 -0.009 0.000 1.050 55 K CA 1.530 57.810 56.287 -0.012 0.000 0.938 55 K CB 0.052 32.553 32.500 0.003 0.000 0.718 55 K HN 0.165 nan 8.250 nan 0.000 0.442 56 Q N -0.499 119.295 119.800 -0.012 0.000 2.079 56 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 56 Q C 1.673 177.658 176.000 -0.026 0.000 0.974 56 Q CA 1.420 57.216 55.803 -0.012 0.000 0.840 56 Q CB 0.061 28.796 28.738 -0.006 0.000 0.898 56 Q HN 0.285 nan 8.270 nan 0.000 0.430 57 L N -1.154 120.049 121.223 -0.034 0.000 2.585 57 L HA 0.230 4.570 4.340 -0.000 0.000 0.226 57 L C 0.759 177.612 176.870 -0.029 0.000 1.113 57 L CA 0.101 54.916 54.840 -0.041 0.000 0.876 57 L CB 0.260 42.283 42.059 -0.059 0.000 1.072 57 L HN 0.306 nan 8.230 nan 0.000 0.468 58 G N 1.964 110.753 108.800 -0.018 0.000 2.351 58 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.297 58 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.297 58 G C -0.219 174.675 174.900 -0.011 0.000 1.054 58 G CA -0.077 45.014 45.100 -0.016 0.000 1.123 58 G HN 0.298 nan 8.290 nan 0.000 0.512 59 I N 0.881 121.467 120.570 0.027 0.000 2.382 59 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 59 I C 0.136 176.346 176.117 0.155 0.000 1.002 59 I CA -0.763 60.582 61.300 0.075 0.000 1.135 59 I CB 1.582 39.657 38.000 0.125 0.000 1.288 59 I HN 0.306 nan 8.210 nan 0.000 0.448 60 D N 3.104 123.589 120.400 0.141 0.000 2.538 60 D HA 0.129 4.769 4.640 -0.000 0.000 0.231 60 D C -0.307 176.105 176.300 0.188 0.000 1.229 60 D CA -0.160 53.959 54.000 0.199 0.000 0.828 60 D CB 0.747 41.588 40.800 0.069 0.000 1.035 60 D HN 0.186 nan 8.370 nan 0.000 0.495 61 S N 0.403 116.273 115.700 0.283 0.000 2.594 61 S HA 0.686 5.156 4.470 -0.000 0.000 0.296 61 S C -0.962 173.885 174.600 0.411 0.000 1.124 61 S CA -0.771 57.566 58.200 0.229 0.000 1.011 61 S CB 0.921 64.368 63.200 0.412 0.000 1.016 61 S HN 0.341 nan 8.310 nan 0.000 0.485 62 F N -0.266 119.875 119.950 0.319 0.000 2.719 62 F HA 0.736 5.263 4.527 0.000 0.000 0.309 62 F C -1.656 174.315 175.800 0.286 0.000 1.138 62 F CA -1.264 56.943 58.000 0.346 0.000 0.943 62 F CB 0.788 40.027 39.000 0.398 0.000 1.304 62 F HN 0.178 nan 8.300 nan 0.000 0.445 63 V N 2.697 122.896 119.914 0.475 0.000 2.334 63 V HA 0.641 4.761 4.120 -0.000 0.000 0.281 63 V C -0.265 176.034 176.094 0.342 0.000 1.016 63 V CA -0.097 62.375 62.300 0.287 0.000 0.832 63 V CB 0.943 32.817 31.823 0.085 0.000 0.999 63 V HN 1.036 nan 8.190 nan 0.000 0.439 64 S N 3.391 119.348 115.700 0.429 0.000 2.689 64 S HA 0.803 5.273 4.470 -0.000 0.000 0.306 64 S C -0.223 174.536 174.600 0.266 0.000 1.104 64 S CA -0.592 57.791 58.200 0.304 0.000 0.973 64 S CB 1.214 64.671 63.200 0.427 0.000 1.121 64 S HN 0.600 nan 8.310 nan 0.000 0.523 65 F N 1.056 121.059 119.950 0.088 0.000 3.067 65 F HA -0.163 4.364 4.527 -0.000 0.000 0.279 65 F C 0.686 176.512 175.800 0.044 0.000 0.945 65 F CA 0.769 58.789 58.000 0.034 0.000 0.948 65 F CB -2.344 36.664 39.000 0.014 0.000 0.898 65 F HN 0.852 nan 8.300 nan 0.000 0.746 66 N N -0.403 118.394 118.700 0.161 0.000 2.721 66 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 66 N C 1.247 176.818 175.510 0.103 0.000 1.072 66 N CA 2.189 55.294 53.050 0.091 0.000 0.710 66 N CB -1.181 37.346 38.487 0.068 0.000 0.993 66 N HN 1.338 nan 8.380 nan 0.000 0.547 67 G N -1.501 107.386 108.800 0.144 0.000 2.194 67 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.236 67 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.236 67 G C 0.645 175.711 174.900 0.278 0.000 0.987 67 G CA 0.419 45.608 45.100 0.148 0.000 0.635 67 G HN 0.385 nan 8.290 nan 0.000 0.520 68 Q N -1.069 118.906 119.800 0.292 0.000 2.451 68 Q HA 0.221 4.561 4.340 -0.000 0.000 0.206 68 Q C -0.157 175.991 176.000 0.246 0.000 0.947 68 Q CA 0.567 56.544 55.803 0.291 0.000 0.937 68 Q CB 0.268 29.160 28.738 0.256 0.000 1.025 68 Q HN 0.726 nan 8.270 nan 0.000 0.511 69 Y N -0.196 120.165 120.300 0.101 0.000 2.301 69 Y HA 0.320 4.870 4.550 -0.000 0.000 0.325 69 Y C -1.428 174.545 175.900 0.122 0.000 1.103 69 Y CA -1.046 57.054 58.100 -0.000 0.000 1.182 69 Y CB 1.123 39.511 38.460 -0.120 0.000 1.139 69 Y HN -0.360 nan 8.280 nan 0.000 0.443 70 V N 6.399 126.227 119.914 -0.143 0.000 2.448 70 V HA 0.623 4.743 4.120 -0.000 0.000 0.295 70 V C -0.760 175.117 176.094 -0.363 0.000 1.025 70 V CA -0.950 61.273 62.300 -0.129 0.000 0.859 70 V CB 1.624 33.470 31.823 0.039 0.000 0.988 70 V HN 0.480 nan 8.190 nan 0.000 0.431 71 V N 5.182 124.770 119.914 -0.544 0.000 2.448 71 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 71 V C -0.881 175.053 176.094 -0.266 0.000 1.025 71 V CA -0.504 61.451 62.300 -0.575 0.000 0.859 71 V CB 1.735 32.922 31.823 -1.060 0.000 0.988 71 V HN 0.718 nan 8.190 nan 0.000 0.431 72 F N 4.289 124.110 119.950 -0.215 0.000 2.402 72 F HA 0.466 4.993 4.527 -0.000 0.000 0.355 72 F C 0.914 176.698 175.800 -0.027 0.000 1.123 72 F CA -1.105 56.847 58.000 -0.080 0.000 1.021 72 F CB 0.633 39.603 39.000 -0.049 0.000 1.160 72 F HN 0.795 nan 8.300 nan 0.000 0.451 73 E N 4.263 124.159 120.200 -0.507 0.000 2.199 73 E HA -0.260 4.090 4.350 -0.000 0.000 0.208 73 E C 1.129 177.605 176.600 -0.208 0.000 1.310 73 E CA 0.765 56.914 56.400 -0.418 0.000 0.709 73 E CB -1.510 27.774 29.700 -0.692 0.000 1.127 73 E HN 1.243 nan 8.360 nan 0.000 0.354 74 G N -0.252 108.485 108.800 -0.106 0.000 2.199 74 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 74 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 74 G C 0.050 174.934 174.900 -0.027 0.000 0.982 74 G CA 0.275 45.356 45.100 -0.032 0.000 0.632 74 G HN 0.374 nan 8.290 nan 0.000 0.529 75 N N -0.367 118.299 118.700 -0.056 0.000 2.335 75 N HA 0.522 5.262 4.740 -0.000 0.000 0.304 75 N C -0.109 175.363 175.510 -0.063 0.000 1.135 75 N CA -0.426 52.610 53.050 -0.023 0.000 0.817 75 N CB 2.212 40.707 38.487 0.014 0.000 1.294 75 N HN 0.030 nan 8.380 nan 0.000 0.497 76 V N 2.631 122.504 119.914 -0.068 0.000 2.439 76 V HA 0.006 4.126 4.120 -0.000 0.000 0.271 76 V C 1.439 177.487 176.094 -0.077 0.000 1.040 76 V CA -0.068 62.132 62.300 -0.166 0.000 1.002 76 V CB 0.740 32.476 31.823 -0.144 0.000 1.000 76 V HN 0.542 nan 8.190 nan 0.000 0.477 77 L N 6.354 127.531 121.223 -0.076 0.000 2.168 77 L HA 0.305 4.645 4.340 -0.000 0.000 0.203 77 L C 0.172 177.093 176.870 0.084 0.000 1.078 77 L CA 1.312 56.164 54.840 0.019 0.000 0.780 77 L CB -0.045 42.030 42.059 0.026 0.000 0.939 77 L HN 0.642 nan 8.230 nan 0.000 0.451 78 Y N 0.509 120.737 120.300 -0.119 0.000 2.544 78 Y HA 0.492 5.042 4.550 -0.000 0.000 0.342 78 Y C -1.414 174.457 175.900 -0.048 0.000 1.062 78 Y CA -1.263 56.801 58.100 -0.060 0.000 1.023 78 Y CB 1.026 39.461 38.460 -0.043 0.000 1.308 78 Y HN 0.121 nan 8.280 nan 0.000 0.457 79 K N 3.985 123.954 120.400 -0.718 0.000 2.565 79 K HA 0.509 4.829 4.320 -0.000 0.000 0.251 79 K C -2.037 174.288 176.600 -0.459 0.000 0.956 79 K CA -1.023 55.045 56.287 -0.366 0.000 0.809 79 K CB 2.168 34.745 32.500 0.129 0.000 1.267 79 K HN 0.453 nan 8.250 nan 0.000 0.438 80 Q N 3.715 123.402 119.800 -0.188 0.000 2.771 80 Q HA 0.345 4.685 4.340 -0.000 0.000 0.247 80 Q C -2.606 173.450 176.000 0.093 0.000 0.986 80 Q CA -1.875 53.883 55.803 -0.076 0.000 0.713 80 Q CB 1.602 30.317 28.738 -0.038 0.000 1.241 80 Q HN 0.541 nan 8.270 nan 0.000 0.488 81 P HA 0.124 nan 4.420 nan 0.000 0.276 81 P C -0.527 176.669 177.300 -0.173 0.000 1.252 81 P CA -0.644 62.212 63.100 -0.406 0.000 0.802 81 P CB 1.021 32.303 31.700 -0.696 0.000 1.035 82 L N 1.324 122.443 121.223 -0.174 0.000 2.483 82 L HA 0.112 4.452 4.340 -0.000 0.000 0.275 82 L C 1.543 178.418 176.870 0.008 0.000 1.220 82 L CA 0.360 55.193 54.840 -0.013 0.000 0.833 82 L CB -0.862 41.184 42.059 -0.022 0.000 1.102 82 L HN 0.342 nan 8.230 nan 0.000 0.490 83 R N 2.056 122.607 120.500 0.085 0.000 2.449 83 R HA 0.035 4.375 4.340 -0.000 0.000 0.296 83 R C 1.383 177.715 176.300 0.053 0.000 1.047 83 R CA -0.158 55.972 56.100 0.051 0.000 1.018 83 R CB 0.432 30.763 30.300 0.051 0.000 0.962 83 R HN 0.493 nan 8.270 nan 0.000 0.428 84 R N 3.093 123.608 120.500 0.025 0.000 2.112 84 R HA -0.291 4.049 4.340 -0.000 0.000 0.242 84 R C 1.599 177.931 176.300 0.054 0.000 1.137 84 R CA 2.302 58.427 56.100 0.042 0.000 0.944 84 R CB -0.142 30.179 30.300 0.036 0.000 0.857 84 R HN 0.746 nan 8.270 nan 0.000 0.435 85 E N 0.119 120.349 120.200 0.050 0.000 2.065 85 E HA -0.245 4.105 4.350 -0.000 0.000 0.201 85 E C 1.821 178.461 176.600 0.067 0.000 1.016 85 E CA 1.680 58.112 56.400 0.054 0.000 0.818 85 E CB 0.073 29.797 29.700 0.040 0.000 0.749 85 E HN 0.199 nan 8.360 nan 0.000 0.453 86 K N 0.144 120.592 120.400 0.081 0.000 2.097 86 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 86 K C 2.235 178.931 176.600 0.159 0.000 1.049 86 K CA 0.875 57.239 56.287 0.129 0.000 0.933 86 K CB -0.500 32.022 32.500 0.037 0.000 0.717 86 K HN 0.148 nan 8.250 nan 0.000 0.442 87 V N 1.363 121.340 119.914 0.104 0.000 2.343 87 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 87 V C 2.634 178.573 176.094 -0.258 0.000 1.051 87 V CA 1.783 64.061 62.300 -0.037 0.000 1.036 87 V CB -0.526 31.232 31.823 -0.109 0.000 0.654 87 V HN 0.330 nan 8.190 nan 0.000 0.451 88 R N 0.535 120.866 120.500 -0.283 0.000 2.080 88 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 88 R C 2.366 178.628 176.300 -0.064 0.000 1.137 88 R CA 1.874 57.794 56.100 -0.300 0.000 0.943 88 R CB -0.583 29.709 30.300 -0.012 0.000 0.846 88 R HN 0.450 nan 8.270 nan 0.000 0.431 89 A N 1.183 124.042 122.820 0.066 0.000 1.917 89 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 89 A C 2.079 179.803 177.584 0.233 0.000 1.182 89 A CA 1.566 53.722 52.037 0.197 0.000 0.633 89 A CB -0.697 18.495 19.000 0.319 0.000 0.819 89 A HN 0.429 nan 8.150 nan 0.000 0.448 90 L N -0.315 120.943 121.223 0.058 0.000 2.056 90 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 90 L C 2.487 179.402 176.870 0.075 0.000 1.078 90 L CA 2.785 57.576 54.840 -0.082 0.000 0.749 90 L CB -1.075 40.831 42.059 -0.254 0.000 0.901 90 L HN 0.393 nan 8.230 nan 0.000 0.433 91 T N -0.299 114.276 114.554 0.035 0.000 2.622 91 T HA -0.208 4.142 4.350 -0.000 0.000 0.266 91 T C 1.660 176.474 174.700 0.190 0.000 1.047 91 T CA 1.914 64.080 62.100 0.111 0.000 1.159 91 T CB -0.320 68.568 68.868 0.033 0.000 0.863 91 T HN 0.483 nan 8.240 nan 0.000 0.422 92 E N 0.787 121.082 120.200 0.158 0.000 2.085 92 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 92 E C 2.327 179.082 176.600 0.260 0.000 0.994 92 E CA 1.066 57.580 56.400 0.189 0.000 0.801 92 E CB -0.152 29.631 29.700 0.138 0.000 0.743 92 E HN 0.582 nan 8.360 nan 0.000 0.453 93 E N 0.534 120.900 120.200 0.277 0.000 2.072 93 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 93 E C 2.080 178.913 176.600 0.389 0.000 0.985 93 E CA 0.836 57.427 56.400 0.318 0.000 0.801 93 E CB -0.025 29.918 29.700 0.404 0.000 0.750 93 E HN 0.223 nan 8.360 nan 0.000 0.452 94 A N 1.108 124.188 122.820 0.432 0.000 1.902 94 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 94 A C 2.126 179.892 177.584 0.303 0.000 1.181 94 A CA 1.684 53.980 52.037 0.432 0.000 0.623 94 A CB -0.906 18.225 19.000 0.219 0.000 0.818 94 A HN 0.493 nan 8.150 nan 0.000 0.443 95 H N 0.176 119.356 119.070 0.182 0.000 2.290 95 H HA -0.168 4.388 4.556 -0.000 0.000 0.298 95 H C 2.090 177.480 175.328 0.102 0.000 1.087 95 H CA 2.196 58.324 56.048 0.133 0.000 1.291 95 H CB -0.241 29.600 29.762 0.132 0.000 1.369 95 H HN 0.468 nan 8.280 nan 0.000 0.492 96 K N 0.190 120.687 120.400 0.161 0.000 2.127 96 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 96 K C 1.726 178.302 176.600 -0.040 0.000 1.047 96 K CA 1.858 58.184 56.287 0.065 0.000 0.927 96 K CB 0.047 32.626 32.500 0.133 0.000 0.716 96 K HN 0.342 nan 8.250 nan 0.000 0.450 97 N N -0.763 117.929 118.700 -0.013 0.000 2.398 97 N HA 0.022 4.762 4.740 -0.000 0.000 0.188 97 N C 0.619 175.920 175.510 -0.348 0.000 1.122 97 N CA 1.033 53.991 53.050 -0.154 0.000 0.866 97 N CB 0.963 39.412 38.487 -0.064 0.000 0.970 97 N HN 0.446 nan 8.380 nan 0.000 0.462 98 G N 0.857 109.528 108.800 -0.214 0.000 2.143 98 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 98 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 98 G C -0.390 174.472 174.900 -0.063 0.000 0.991 98 G CA 0.076 45.079 45.100 -0.161 0.000 0.689 98 G HN 0.562 nan 8.290 nan 0.000 0.522 99 H N 1.556 120.684 119.070 0.095 0.000 2.604 99 H HA 0.430 4.986 4.556 -0.000 0.000 0.306 99 H C -1.866 173.462 175.328 -0.001 0.000 1.075 99 H CA -1.530 54.561 56.048 0.072 0.000 1.357 99 H CB 1.662 31.501 29.762 0.128 0.000 1.426 99 H HN 0.220 nan 8.280 nan 0.000 0.470 100 P HA 0.161 nan 4.420 nan 0.000 0.276 100 P C -0.671 176.656 177.300 0.045 0.000 1.252 100 P CA -0.333 62.725 63.100 -0.068 0.000 0.802 100 P CB 1.835 33.310 31.700 -0.374 0.000 1.035 101 L N -0.000 121.184 121.223 -0.065 0.000 2.350 101 L HA 0.585 4.925 4.340 -0.000 0.000 0.260 101 L C -0.559 176.105 176.870 -0.342 0.000 1.015 101 L CA -1.268 53.465 54.840 -0.177 0.000 0.821 101 L CB 2.486 44.301 42.059 -0.406 0.000 1.370 101 L HN 0.055 nan 8.230 nan 0.000 0.416 102 V N 1.434 121.173 119.914 -0.291 0.000 2.531 102 V HA 0.463 4.583 4.120 -0.000 0.000 0.301 102 V C -0.597 175.284 176.094 -0.356 0.000 1.034 102 V CA -0.429 61.711 62.300 -0.267 0.000 0.865 102 V CB 1.721 33.595 31.823 0.085 0.000 0.995 102 V HN 0.393 nan 8.190 nan 0.000 0.424 106 A N -0.667 122.380 122.820 0.379 0.000 2.168 106 A HA 0.075 4.395 4.320 -0.000 0.000 0.215 106 A C 1.475 179.230 177.584 0.285 0.000 1.152 106 A CA 1.501 53.622 52.037 0.140 0.000 0.716 106 A CB -0.545 18.189 19.000 -0.444 0.000 0.794 106 A HN 0.489 nan 8.150 nan 0.000 0.465 107 E N -0.878 119.434 120.200 0.186 0.000 2.399 107 E HA 0.124 4.474 4.350 -0.000 0.000 0.205 107 E C 0.293 176.542 176.600 -0.586 0.000 0.906 107 E CA 0.651 57.053 56.400 0.003 0.000 0.998 107 E CB 0.394 30.105 29.700 0.018 0.000 1.002 107 E HN 0.742 nan 8.360 nan 0.000 0.501 111 A N 0.692 123.529 122.820 0.027 0.000 2.303 111 A HA 0.458 4.778 4.320 -0.000 0.000 0.317 111 A C 1.013 178.657 177.584 0.101 0.000 1.149 111 A CA 0.096 52.123 52.037 -0.017 0.000 0.822 111 A CB 0.834 19.836 19.000 0.004 0.000 1.131 111 A HN 0.789 nan 8.150 nan 0.000 0.493 112 S N 0.884 116.611 115.700 0.045 0.000 2.528 112 S HA 0.260 4.730 4.470 -0.000 0.000 0.219 112 S C 0.306 174.999 174.600 0.156 0.000 0.985 112 S CA 0.435 58.755 58.200 0.201 0.000 0.914 112 S CB -0.416 62.899 63.200 0.192 0.000 0.776 112 S HN 0.534 nan 8.310 nan 0.000 0.526 113 I N 1.183 121.810 120.570 0.095 0.000 2.571 113 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 113 I C 0.359 176.555 176.117 0.132 0.000 1.115 113 I CA -0.979 60.389 61.300 0.113 0.000 1.045 113 I CB 2.078 40.149 38.000 0.118 0.000 1.238 113 I HN 0.188 nan 8.210 nan 0.000 0.424 114 G N 2.052 110.893 108.800 0.068 0.000 2.504 114 G HA2 0.298 4.258 3.960 -0.000 0.000 0.288 114 G HA3 0.298 4.258 3.960 -0.000 0.000 0.288 114 G C 0.009 174.816 174.900 -0.154 0.000 1.182 114 G CA -0.021 45.027 45.100 -0.086 0.000 0.894 114 G HN 0.832 nan 8.290 nan 0.000 0.521 115 D N -0.922 119.160 120.400 -0.529 0.000 2.704 115 D HA -0.221 4.419 4.640 -0.000 0.000 0.232 115 D C 0.069 176.426 176.300 0.094 0.000 1.183 115 D CA 0.864 54.773 54.000 -0.152 0.000 0.647 115 D CB -1.278 39.520 40.800 -0.003 0.000 1.013 115 D HN 0.485 nan 8.370 nan 0.000 0.415 116 H N -0.592 118.515 119.070 0.061 0.000 2.488 116 H HA 0.293 4.849 4.556 -0.000 0.000 0.322 116 H C -1.781 173.609 175.328 0.103 0.000 1.078 116 H CA -1.909 54.170 56.048 0.052 0.000 1.260 116 H CB 1.686 31.425 29.762 -0.038 0.000 1.425 116 H HN -0.006 nan 8.280 nan 0.000 0.471 117 P HA -0.203 nan 4.420 nan 0.000 0.216 117 P C 1.017 178.523 177.300 0.343 0.000 1.154 117 P CA 1.398 64.592 63.100 0.158 0.000 0.865 117 P CB 0.306 31.952 31.700 -0.089 0.000 0.789 118 H N -1.229 118.086 119.070 0.408 0.000 2.389 118 H HA 0.007 4.563 4.556 -0.000 0.000 0.299 118 H C 2.101 177.465 175.328 0.059 0.000 1.081 118 H CA 0.787 56.990 56.048 0.258 0.000 1.345 118 H CB -1.126 28.817 29.762 0.301 0.000 1.393 118 H HN 0.169 nan 8.280 nan 0.000 0.520 119 I N 0.079 120.562 120.570 -0.145 0.000 2.202 119 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 119 I C 2.505 178.487 176.117 -0.225 0.000 1.091 119 I CA 1.023 61.933 61.300 -0.650 0.000 1.368 119 I CB -0.341 36.903 38.000 -1.261 0.000 1.058 119 I HN 0.301 nan 8.210 nan 0.000 0.410 120 H N 0.679 119.770 119.070 0.035 0.000 2.251 120 H HA -0.167 4.389 4.556 -0.000 0.000 0.294 120 H C 2.520 177.901 175.328 0.089 0.000 1.078 120 H CA 2.024 58.138 56.048 0.110 0.000 1.246 120 H CB -0.645 29.198 29.762 0.136 0.000 1.358 120 H HN 0.141 nan 8.280 nan 0.000 0.488 121 V N 1.514 121.572 119.914 0.241 0.000 2.252 121 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 121 V C 1.800 177.906 176.094 0.021 0.000 1.056 121 V CA 1.583 63.977 62.300 0.156 0.000 1.022 121 V CB -0.698 31.239 31.823 0.190 0.000 0.641 121 V HN 0.483 nan 8.190 nan 0.000 0.445 125 S N -0.055 115.773 115.700 0.214 0.000 2.447 125 S HA 0.012 4.482 4.470 -0.000 0.000 0.233 125 S C 1.365 176.112 174.600 0.245 0.000 1.006 125 S CA 1.585 59.928 58.200 0.240 0.000 0.957 125 S CB -0.239 63.156 63.200 0.325 0.000 0.773 125 S HN 0.343 nan 8.310 nan 0.000 0.507 126 L N 0.707 122.092 121.223 0.270 0.000 2.592 126 L HA 0.392 4.732 4.340 -0.000 0.000 0.227 126 L C 0.507 177.563 176.870 0.310 0.000 1.127 126 L CA 0.474 55.461 54.840 0.245 0.000 0.884 126 L CB -0.640 41.518 42.059 0.165 0.000 1.065 126 L HN 0.127 nan 8.230 nan 0.000 0.457 127 K N -1.092 119.444 120.400 0.227 0.000 3.251 127 K HA -0.200 4.120 4.320 -0.000 0.000 0.282 127 K C -0.550 176.050 176.600 0.001 0.000 1.201 127 K CA 0.590 56.938 56.287 0.101 0.000 0.827 127 K CB -2.394 30.124 32.500 0.030 0.000 1.286 127 K HN 0.107 nan 8.250 nan 0.000 0.503 128 F N 0.178 120.163 119.950 0.058 0.000 2.546 128 F HA 0.608 5.135 4.527 -0.000 0.000 0.320 128 F C 0.943 176.789 175.800 0.076 0.000 1.076 128 F CA -0.459 57.575 58.000 0.057 0.000 0.928 128 F CB 1.522 40.554 39.000 0.054 0.000 1.189 128 F HN 0.075 nan 8.300 nan 0.000 0.465 129 A N 1.508 124.449 122.820 0.202 0.000 2.296 129 A HA 0.227 4.547 4.320 -0.000 0.000 0.264 129 A C -0.362 177.356 177.584 0.225 0.000 1.097 129 A CA -0.342 51.808 52.037 0.187 0.000 0.811 129 A CB 0.014 19.087 19.000 0.122 0.000 1.072 129 A HN 0.779 nan 8.150 nan 0.000 0.495 130 H N 0.828 119.945 119.070 0.078 0.000 3.004 130 H HA 0.205 4.761 4.556 -0.000 0.000 0.316 130 H C -2.207 173.111 175.328 -0.017 0.000 1.014 130 H CA -1.307 54.712 56.048 -0.048 0.000 1.454 130 H CB 0.121 29.748 29.762 -0.223 0.000 1.472 130 H HN 0.273 nan 8.280 nan 0.000 0.571 131 P HA 0.091 nan 4.420 nan 0.000 0.269 131 P C -2.501 174.899 177.300 0.167 0.000 1.215 131 P CA -0.864 62.306 63.100 0.116 0.000 0.780 131 P CB 0.004 31.706 31.700 0.003 0.000 0.898 132 P HA -0.022 nan 4.420 nan 0.000 0.267 132 P C -0.488 176.841 177.300 0.047 0.000 1.200 132 P CA 0.027 63.149 63.100 0.037 0.000 0.772 132 P CB 0.380 32.079 31.700 -0.001 0.000 0.855 133 V N 2.860 122.802 119.914 0.047 0.000 2.583 133 V HA 0.321 4.441 4.120 -0.000 0.000 0.287 133 V C -0.277 175.871 176.094 0.090 0.000 1.051 133 V CA 0.477 62.822 62.300 0.075 0.000 1.010 133 V CB 0.710 32.567 31.823 0.056 0.000 0.988 133 V HN 0.551 nan 8.190 nan 0.000 0.478 134 D N 6.106 126.595 120.400 0.149 0.000 2.668 134 D HA 0.301 4.941 4.640 -0.000 0.000 0.234 134 D C -2.251 174.219 176.300 0.284 0.000 1.349 134 D CA -0.806 53.305 54.000 0.184 0.000 0.889 134 D CB 1.792 42.714 40.800 0.203 0.000 1.520 134 D HN 0.274 nan 8.370 nan 0.000 0.521 135 P HA -0.025 nan 4.420 nan 0.000 0.220 135 P C 1.050 178.496 177.300 0.243 0.000 1.144 135 P CA 0.917 64.208 63.100 0.318 0.000 0.800 135 P CB 0.327 32.151 31.700 0.205 0.000 0.772 136 L N -3.504 117.729 121.223 0.017 0.000 2.965 136 L HA 0.220 4.560 4.340 -0.000 0.000 0.254 136 L C 1.550 178.123 176.870 -0.496 0.000 1.220 136 L CA -0.342 54.293 54.840 -0.341 0.000 1.023 136 L CB -0.365 41.530 42.059 -0.273 0.000 1.355 136 L HN -0.107 nan 8.230 nan 0.000 0.545 137 Y N 1.064 121.138 120.300 -0.377 0.000 2.256 137 Y HA -0.360 4.190 4.550 0.000 0.000 0.288 137 Y C 2.476 178.105 175.900 -0.453 0.000 1.155 137 Y CA 2.252 60.164 58.100 -0.313 0.000 1.203 137 Y CB -0.114 38.295 38.460 -0.084 0.000 0.980 137 Y HN 0.464 nan 8.280 nan 0.000 0.530 138 Y N -1.230 118.682 120.300 -0.645 0.000 2.497 138 Y HA -0.022 4.528 4.550 -0.000 0.000 0.292 138 Y C 1.838 177.515 175.900 -0.373 0.000 1.137 138 Y CA 0.847 58.611 58.100 -0.560 0.000 1.285 138 Y CB -1.021 37.027 38.460 -0.687 0.000 0.991 138 Y HN 0.125 nan 8.280 nan 0.000 0.556 139 E N 0.964 120.600 120.200 -0.941 0.000 2.058 139 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 139 E C 0.299 176.704 176.600 -0.324 0.000 0.997 139 E CA 1.622 57.676 56.400 -0.578 0.000 0.801 139 E CB -0.182 29.177 29.700 -0.569 0.000 0.746 139 E HN 0.669 nan 8.360 nan 0.000 0.450 140 N N -0.019 118.465 118.700 -0.359 0.000 2.480 140 N HA 0.126 4.866 4.740 -0.000 0.000 0.281 140 N C -1.111 174.224 175.510 -0.291 0.000 1.381 140 N CA -0.025 52.867 53.050 -0.263 0.000 0.903 140 N CB 0.821 39.175 38.487 -0.223 0.000 1.274 140 N HN -0.155 nan 8.380 nan 0.000 0.505 141 K N 0.145 120.351 120.400 -0.324 0.000 2.512 141 K HA 0.306 4.626 4.320 -0.000 0.000 0.263 141 K C -1.304 175.171 176.600 -0.209 0.000 0.966 141 K CA -0.600 55.506 56.287 -0.302 0.000 0.851 141 K CB 1.897 34.063 32.500 -0.557 0.000 1.395 141 K HN -0.009 nan 8.250 nan 0.000 0.440 142 D N 2.397 122.689 120.400 -0.179 0.000 2.393 142 D HA 0.185 4.825 4.640 -0.000 0.000 0.232 142 D C -0.039 175.995 176.300 -0.443 0.000 1.192 142 D CA -0.224 53.579 54.000 -0.328 0.000 0.882 142 D CB 0.579 41.182 40.800 -0.329 0.000 1.038 142 D HN 0.176 nan 8.370 nan 0.000 0.499 143 I N 3.190 123.549 120.570 -0.352 0.000 2.301 143 I HA 0.023 4.193 4.170 -0.000 0.000 0.292 143 I C 0.809 176.651 176.117 -0.458 0.000 1.046 143 I CA -0.398 60.764 61.300 -0.229 0.000 1.282 143 I CB 0.007 37.996 38.000 -0.018 0.000 1.409 143 I HN 0.327 nan 8.210 nan 0.000 0.484 144 Y N 3.946 124.033 120.300 -0.355 0.000 2.490 144 Y HA 0.142 4.692 4.550 -0.000 0.000 0.285 144 Y C 1.314 176.844 175.900 -0.616 0.000 1.117 144 Y CA 0.311 58.017 58.100 -0.655 0.000 1.262 144 Y CB 0.505 38.088 38.460 -1.462 0.000 1.043 144 Y HN 0.563 nan 8.280 nan 0.000 0.553 145 Q N -0.584 119.027 119.800 -0.315 0.000 2.575 145 Q HA 0.714 5.054 4.340 -0.000 0.000 0.290 145 Q C -1.924 174.004 176.000 -0.120 0.000 0.963 145 Q CA -0.884 54.792 55.803 -0.211 0.000 0.783 145 Q CB 2.260 30.959 28.738 -0.065 0.000 1.467 145 Q HN 0.040 nan 8.270 nan 0.000 0.402 146 A N 1.944 124.645 122.820 -0.198 0.000 2.556 146 A HA 0.790 5.110 4.320 -0.000 0.000 0.294 146 A C -1.797 175.661 177.584 -0.211 0.000 1.091 146 A CA -0.626 51.299 52.037 -0.187 0.000 0.704 146 A CB 1.478 20.328 19.000 -0.251 0.000 1.300 146 A HN 0.571 nan 8.150 nan 0.000 0.406 147 L N 1.541 122.647 121.223 -0.196 0.000 2.333 147 L HA 0.500 4.840 4.340 -0.000 0.000 0.280 147 L C -1.165 175.477 176.870 -0.381 0.000 1.004 147 L CA -0.794 53.880 54.840 -0.276 0.000 0.820 147 L CB 1.626 43.541 42.059 -0.241 0.000 1.247 147 L HN 0.670 nan 8.230 nan 0.000 0.416 148 L N 3.657 124.618 121.223 -0.438 0.000 2.272 148 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 148 L C -1.040 175.529 176.870 -0.501 0.000 1.032 148 L CA 0.239 54.859 54.840 -0.366 0.000 0.810 148 L CB 0.821 42.686 42.059 -0.324 0.000 1.205 148 L HN 0.216 nan 8.230 nan 0.000 0.422 149 F N 5.967 125.793 119.950 -0.207 0.000 2.351 149 F HA 0.505 5.032 4.527 -0.000 0.000 0.362 149 F C 0.449 176.173 175.800 -0.126 0.000 1.131 149 F CA -0.357 57.543 58.000 -0.166 0.000 1.187 149 F CB 0.500 39.409 39.000 -0.152 0.000 1.434 149 F HN 0.707 nan 8.300 nan 0.000 0.553 150 C N 1.503 120.721 119.300 -0.137 0.000 3.311 150 C HA 0.676 5.136 4.460 -0.000 0.000 0.325 150 C C -0.518 174.363 174.990 -0.182 0.000 1.352 150 C CA -1.493 57.408 59.018 -0.195 0.000 1.308 150 C CB 1.740 29.073 27.740 -0.677 0.000 1.619 150 C HN 0.714 nan 8.230 nan 0.000 0.469 151 R N 0.975 121.411 120.500 -0.107 0.000 2.560 151 R HA 0.509 4.849 4.340 -0.000 0.000 0.270 151 R C 1.402 177.652 176.300 -0.084 0.000 1.074 151 R CA 0.308 56.348 56.100 -0.099 0.000 1.140 151 R CB 0.949 31.226 30.300 -0.039 0.000 1.073 151 R HN 1.019 nan 8.270 nan 0.000 0.527 152 A N 2.141 124.911 122.820 -0.083 0.000 1.908 152 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 152 A C 1.552 179.113 177.584 -0.037 0.000 1.181 152 A CA 1.708 53.706 52.037 -0.064 0.000 0.627 152 A CB -0.373 18.590 19.000 -0.061 0.000 0.818 152 A HN 0.800 nan 8.150 nan 0.000 0.445 153 E N 0.218 120.405 120.200 -0.022 0.000 2.463 153 E HA -0.106 4.244 4.350 -0.000 0.000 0.201 153 E C 1.321 177.930 176.600 0.014 0.000 1.045 153 E CA 1.223 57.620 56.400 -0.004 0.000 0.872 153 E CB -0.104 29.600 29.700 0.007 0.000 0.797 153 E HN 0.812 nan 8.360 nan 0.000 0.538 154 E N 0.088 120.299 120.200 0.019 0.000 2.490 154 E HA -0.032 4.318 4.350 -0.000 0.000 0.209 154 E C 1.329 177.970 176.600 0.067 0.000 0.971 154 E CA 0.175 56.613 56.400 0.063 0.000 0.988 154 E CB 0.282 30.054 29.700 0.119 0.000 1.029 154 E HN 0.411 nan 8.360 nan 0.000 0.496 155 E N 2.005 122.221 120.200 0.026 0.000 2.204 155 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 155 E C 1.238 177.812 176.600 -0.044 0.000 0.989 155 E CA 1.038 57.463 56.400 0.043 0.000 0.824 155 E CB -0.373 29.271 29.700 -0.093 0.000 0.756 155 E HN 0.294 nan 8.360 nan 0.000 0.477 156 E N 2.034 122.193 120.200 -0.067 0.000 2.119 156 E HA -0.253 4.097 4.350 -0.000 0.000 0.221 156 E C -0.497 176.034 176.600 -0.115 0.000 1.062 156 E CA 1.915 58.262 56.400 -0.087 0.000 0.894 156 E CB -1.819 27.844 29.700 -0.061 0.000 0.785 156 E HN 0.370 nan 8.360 nan 0.000 0.472 157 P HA -0.174 nan 4.420 nan 0.000 0.215 157 P C 0.967 178.166 177.300 -0.167 0.000 1.153 157 P CA 1.375 64.351 63.100 -0.206 0.000 0.853 157 P CB -0.139 31.370 31.700 -0.317 0.000 0.788 158 Y N -0.813 119.471 120.300 -0.027 0.000 2.114 158 Y HA -0.166 4.384 4.550 -0.000 0.000 0.284 158 Y C 2.451 178.299 175.900 -0.087 0.000 1.143 158 Y CA 0.898 59.026 58.100 0.046 0.000 1.135 158 Y CB -1.696 36.699 38.460 -0.108 0.000 0.980 158 Y HN -0.258 nan 8.280 nan 0.000 0.499 159 V N 0.423 120.137 119.914 -0.334 0.000 2.255 159 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 159 V C 2.518 178.617 176.094 0.008 0.000 1.051 159 V CA 2.312 64.420 62.300 -0.319 0.000 1.018 159 V CB -0.703 30.946 31.823 -0.290 0.000 0.641 159 V HN 0.338 nan 8.190 nan 0.000 0.445 160 R N 0.408 120.888 120.500 -0.033 0.000 2.083 160 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 160 R C 1.928 178.196 176.300 -0.053 0.000 1.137 160 R CA 2.022 58.103 56.100 -0.032 0.000 0.951 160 R CB -0.261 30.003 30.300 -0.060 0.000 0.851 160 R HN 0.558 nan 8.270 nan 0.000 0.434 161 N N -0.664 117.986 118.700 -0.082 0.000 2.412 161 N HA -0.070 4.670 4.740 -0.000 0.000 0.184 161 N C -0.525 174.598 175.510 -0.645 0.000 1.101 161 N CA 0.667 53.516 53.050 -0.335 0.000 0.881 161 N CB 0.491 38.728 38.487 -0.417 0.000 0.969 161 N HN 0.254 nan 8.380 nan 0.000 0.459 162 Y N 0.238 120.604 120.300 0.109 0.000 2.511 162 Y HA 0.294 4.844 4.550 -0.000 0.000 0.356 162 Y C -1.700 174.270 175.900 0.116 0.000 1.002 162 Y CA -1.831 56.309 58.100 0.067 0.000 1.127 162 Y CB 1.332 39.945 38.460 0.255 0.000 1.137 162 Y HN -0.038 nan 8.280 nan 0.000 0.652 163 P HA -0.194 nan 4.420 nan 0.000 0.222 163 P C 0.832 178.192 177.300 0.101 0.000 1.147 163 P CA 1.455 64.619 63.100 0.106 0.000 0.790 163 P CB 0.467 32.184 31.700 0.029 0.000 0.780 164 E N -1.072 119.131 120.200 0.006 0.000 2.511 164 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 164 E C 0.053 176.748 176.600 0.158 0.000 1.066 164 E CA 0.328 56.722 56.400 -0.009 0.000 0.871 164 E CB -0.365 29.247 29.700 -0.145 0.000 0.863 164 E HN 0.184 nan 8.360 nan 0.000 0.520 165 F N 0.956 120.991 119.950 0.141 0.000 2.556 165 F HA 0.553 5.080 4.527 -0.000 0.000 0.327 165 F C 0.725 176.543 175.800 0.031 0.000 1.059 165 F CA -1.503 56.501 58.000 0.007 0.000 0.953 165 F CB 1.250 40.184 39.000 -0.111 0.000 1.227 165 F HN -0.268 nan 8.300 nan 0.000 0.478 166 R N 1.205 121.730 120.500 0.042 0.000 2.621 166 R HA 0.506 4.846 4.340 -0.000 0.000 0.292 166 R C -1.805 174.402 176.300 -0.154 0.000 0.969 166 R CA -0.733 55.418 56.100 0.084 0.000 0.887 166 R CB 1.695 32.037 30.300 0.070 0.000 1.180 166 R HN 0.356 nan 8.270 nan 0.000 0.450 167 F N 1.121 121.109 119.950 0.063 0.000 2.444 167 F HA 0.431 4.958 4.527 -0.000 0.000 0.342 167 F C 0.238 176.050 175.800 0.020 0.000 1.121 167 F CA -0.959 57.056 58.000 0.024 0.000 0.997 167 F CB 1.784 40.800 39.000 0.027 0.000 1.130 167 F HN -0.036 nan 8.300 nan 0.000 0.454 168 V N 3.976 123.974 119.914 0.140 0.000 2.357 168 V HA 0.377 4.497 4.120 -0.000 0.000 0.281 168 V C 0.065 176.243 176.094 0.141 0.000 1.015 168 V CA -0.979 61.391 62.300 0.116 0.000 0.827 168 V CB 1.254 33.123 31.823 0.075 0.000 1.018 168 V HN 0.701 nan 8.190 nan 0.000 0.432 169 R N 4.878 125.434 120.500 0.094 0.000 2.537 169 R HA 0.119 4.459 4.340 -0.000 0.000 0.280 169 R C 0.662 177.023 176.300 0.103 0.000 1.058 169 R CA 0.098 56.214 56.100 0.026 0.000 1.057 169 R CB 0.434 30.706 30.300 -0.047 0.000 0.973 169 R HN 0.889 nan 8.270 nan 0.000 0.438 170 W N 4.800 126.085 121.300 -0.025 0.000 2.534 170 W HA 0.237 4.897 4.660 -0.000 0.000 0.339 170 W C -0.663 175.898 176.519 0.071 0.000 0.961 170 W CA -0.267 57.079 57.345 0.002 0.000 1.545 170 W CB 0.013 29.463 29.460 -0.017 0.000 1.104 170 W HN 0.509 nan 8.180 nan 0.000 0.538 171 H N 0.971 119.689 119.070 -0.587 0.000 3.037 171 H HA 0.101 4.657 4.556 -0.000 0.000 0.336 171 H C -0.057 175.003 175.328 -0.447 0.000 1.323 171 H CA -0.111 55.599 56.048 -0.563 0.000 1.159 171 H CB 1.761 30.894 29.762 -1.048 0.000 1.882 171 H HN -0.336 nan 8.280 nan 0.000 0.535 172 D N 1.741 121.728 120.400 -0.689 0.000 2.133 172 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 172 D C 1.746 177.911 176.300 -0.225 0.000 0.997 172 D CA 2.373 56.144 54.000 -0.381 0.000 0.840 172 D CB 0.158 40.726 40.800 -0.387 0.000 0.947 172 D HN 0.326 nan 8.370 nan 0.000 0.452 173 V N -3.050 116.844 119.914 -0.034 0.000 3.121 173 V HA 0.444 4.564 4.120 -0.000 0.000 0.344 173 V C 0.126 176.061 176.094 -0.264 0.000 1.390 173 V CA -0.378 61.787 62.300 -0.225 0.000 1.177 173 V CB 0.257 31.784 31.823 -0.493 0.000 1.163 173 V HN -0.003 nan 8.190 nan 0.000 0.484 174 S N -0.254 115.153 115.700 -0.488 0.000 2.535 174 S HA 0.685 5.155 4.470 -0.000 0.000 0.272 174 S C -0.777 173.322 174.600 -0.835 0.000 1.149 174 S CA 0.183 57.883 58.200 -0.833 0.000 0.888 174 S CB 2.235 64.716 63.200 -1.198 0.000 1.110 174 S HN 0.687 nan 8.310 nan 0.000 0.463 175 T N 2.259 116.517 114.554 -0.492 0.000 2.909 175 T HA 0.472 4.822 4.350 -0.000 0.000 0.299 175 T C -1.792 172.923 174.700 0.024 0.000 1.073 175 T CA -0.630 61.382 62.100 -0.146 0.000 0.999 175 T CB 1.214 70.053 68.868 -0.049 0.000 1.098 175 T HN 0.590 nan 8.240 nan 0.000 0.477 176 D N 2.410 122.912 120.400 0.169 0.000 2.350 176 D HA 0.331 4.971 4.640 -0.000 0.000 0.249 176 D C -0.239 175.947 176.300 -0.190 0.000 1.119 176 D CA 0.021 54.019 54.000 -0.002 0.000 0.886 176 D CB 1.666 42.461 40.800 -0.008 0.000 1.195 176 D HN 0.284 nan 8.370 nan 0.000 0.437 177 V N 4.341 124.047 119.914 -0.346 0.000 2.294 177 V HA 0.272 4.392 4.120 -0.000 0.000 0.272 177 V C 0.343 176.086 176.094 -0.585 0.000 1.027 177 V CA -0.538 61.360 62.300 -0.671 0.000 0.823 177 V CB 0.478 31.865 31.823 -0.726 0.000 1.030 177 V HN 0.269 nan 8.190 nan 0.000 0.457 178 L N 6.775 127.708 121.223 -0.484 0.000 2.334 178 L HA 0.661 5.001 4.340 -0.000 0.000 0.270 178 L C -2.284 174.457 176.870 -0.215 0.000 1.018 178 L CA -2.124 52.543 54.840 -0.289 0.000 0.811 178 L CB 2.259 44.240 42.059 -0.131 0.000 1.271 178 L HN 0.329 nan 8.230 nan 0.000 0.443 179 P HA 0.104 nan 4.420 nan 0.000 0.279 179 P C -0.098 177.262 177.300 0.100 0.000 1.239 179 P CA -0.313 62.836 63.100 0.082 0.000 0.789 179 P CB 1.660 33.403 31.700 0.072 0.000 0.933 180 A N 3.931 126.842 122.820 0.151 0.000 1.877 180 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 180 A C 1.406 179.038 177.584 0.080 0.000 1.186 180 A CA 1.652 53.755 52.037 0.110 0.000 0.620 180 A CB -1.349 17.719 19.000 0.114 0.000 0.822 180 A HN 0.656 nan 8.150 nan 0.000 0.443 181 G N -2.358 106.493 108.800 0.084 0.000 2.537 181 G HA2 0.579 4.539 3.960 -0.000 0.000 0.273 181 G HA3 0.579 4.539 3.960 -0.000 0.000 0.273 181 G C 0.367 175.311 174.900 0.074 0.000 1.189 181 G CA 0.135 45.277 45.100 0.069 0.000 0.881 181 G HN 1.678 nan 8.290 nan 0.000 0.535 182 G N -1.394 107.440 108.800 0.056 0.000 2.663 182 G HA2 0.493 4.453 3.960 -0.000 0.000 0.686 182 G HA3 0.493 4.453 3.960 -0.000 0.000 0.686 182 G C -0.241 174.670 174.900 0.020 0.000 1.246 182 G CA 0.359 45.496 45.100 0.061 0.000 0.795 182 G HN 2.493 nan 8.290 nan 0.000 0.627 183 S N -0.637 115.058 115.700 -0.009 0.000 2.611 183 S HA 0.624 5.094 4.470 -0.000 0.000 0.270 183 S C 0.604 175.151 174.600 -0.088 0.000 1.131 183 S CA 0.062 58.233 58.200 -0.048 0.000 0.826 183 S CB 1.517 64.665 63.200 -0.087 0.000 1.095 183 S HN 0.933 nan 8.310 nan 0.000 0.461 184 K N 0.529 120.870 120.400 -0.098 0.000 2.097 184 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 184 K C 2.308 178.745 176.600 -0.271 0.000 1.050 184 K CA 1.383 57.586 56.287 -0.140 0.000 0.938 184 K CB -0.532 31.903 32.500 -0.108 0.000 0.718 184 K HN 0.682 nan 8.250 nan 0.000 0.442 185 A N 1.403 124.027 122.820 -0.326 0.000 1.933 185 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 185 A C 2.049 179.168 177.584 -0.775 0.000 1.175 185 A CA 1.738 53.390 52.037 -0.643 0.000 0.628 185 A CB -0.343 18.258 19.000 -0.665 0.000 0.814 185 A HN 0.230 nan 8.150 nan 0.000 0.444 186 E N 0.152 120.063 120.200 -0.482 0.000 2.150 186 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 186 E C 1.920 178.319 176.600 -0.334 0.000 0.985 186 E CA 1.365 57.530 56.400 -0.392 0.000 0.814 186 E CB -0.722 28.826 29.700 -0.253 0.000 0.752 186 E HN 0.409 nan 8.360 nan 0.000 0.466 187 G N 0.523 109.162 108.800 -0.269 0.000 2.394 187 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 187 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 187 G C 1.709 176.462 174.900 -0.245 0.000 1.165 187 G CA 0.751 45.737 45.100 -0.190 0.000 0.784 187 G HN 0.313 nan 8.290 nan 0.000 0.535 188 I N 0.052 120.391 120.570 -0.385 0.000 2.252 188 I HA -0.028 4.142 4.170 -0.000 0.000 0.245 188 I C 2.044 178.056 176.117 -0.175 0.000 1.102 188 I CA 0.276 61.303 61.300 -0.454 0.000 1.385 188 I CB -0.169 37.454 38.000 -0.628 0.000 1.064 188 I HN 0.059 nan 8.210 nan 0.000 0.414 193 E N 2.678 122.823 120.200 -0.092 0.000 2.047 193 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 193 E C 1.965 178.475 176.600 -0.150 0.000 0.987 193 E CA 2.069 58.410 56.400 -0.099 0.000 0.799 193 E CB 0.164 29.810 29.700 -0.091 0.000 0.752 193 E HN 0.423 nan 8.360 nan 0.000 0.449 194 K N 0.137 120.396 120.400 -0.234 0.000 2.148 194 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 194 K C 1.773 178.153 176.600 -0.366 0.000 1.050 194 K CA 0.757 56.845 56.287 -0.333 0.000 0.942 194 K CB -0.131 32.050 32.500 -0.533 0.000 0.724 194 K HN 0.144 nan 8.250 nan 0.000 0.446 195 L N -0.334 120.677 121.223 -0.355 0.000 2.509 195 L HA 0.295 4.635 4.340 -0.000 0.000 0.222 195 L C 0.975 177.760 176.870 -0.141 0.000 1.123 195 L CA 1.429 56.102 54.840 -0.278 0.000 0.856 195 L CB -0.082 41.777 42.059 -0.333 0.000 0.985 195 L HN 0.513 nan 8.230 nan 0.000 0.456 196 G N -0.008 108.721 108.800 -0.117 0.000 2.160 196 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 196 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 196 G C 0.391 175.261 174.900 -0.050 0.000 1.022 196 G CA 0.438 45.497 45.100 -0.068 0.000 0.741 196 G HN 0.311 nan 8.290 nan 0.000 0.508 197 I N -0.004 120.534 120.570 -0.053 0.000 2.676 197 I HA 0.425 4.595 4.170 -0.000 0.000 0.309 197 I C -0.099 176.008 176.117 -0.017 0.000 0.990 197 I CA -0.825 60.459 61.300 -0.026 0.000 1.168 197 I CB 1.549 39.538 38.000 -0.018 0.000 1.343 197 I HN 0.070 nan 8.210 nan 0.000 0.482 198 D N 3.250 123.639 120.400 -0.018 0.000 2.248 198 D HA 0.194 4.834 4.640 -0.000 0.000 0.246 198 D C 0.618 176.881 176.300 -0.062 0.000 1.027 198 D CA -0.458 53.520 54.000 -0.037 0.000 0.853 198 D CB 1.885 42.658 40.800 -0.045 0.000 1.243 198 D HN 0.428 nan 8.370 nan 0.000 0.462 199 K N 1.911 122.245 120.400 -0.110 0.000 2.097 199 K HA -0.273 4.047 4.320 -0.000 0.000 0.214 199 K C 1.925 178.398 176.600 -0.211 0.000 1.052 199 K CA 2.135 58.291 56.287 -0.219 0.000 0.932 199 K CB -0.126 32.147 32.500 -0.378 0.000 0.716 199 K HN 0.506 nan 8.250 nan 0.000 0.455 200 K N 0.450 120.745 120.400 -0.176 0.000 2.152 200 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 200 K C 0.797 177.283 176.600 -0.191 0.000 1.048 200 K CA 1.938 58.118 56.287 -0.179 0.000 0.933 200 K CB -0.008 32.417 32.500 -0.125 0.000 0.721 200 K HN 0.046 nan 8.250 nan 0.000 0.447 201 D N 1.102 121.437 120.400 -0.109 0.000 2.328 201 D HA 0.080 4.720 4.640 -0.000 0.000 0.221 201 D C -0.333 175.980 176.300 0.023 0.000 1.072 201 D CA 0.111 54.097 54.000 -0.022 0.000 0.850 201 D CB 0.467 41.290 40.800 0.038 0.000 0.922 201 D HN -0.007 nan 8.370 nan 0.000 0.516 202 V N 1.044 120.901 119.914 -0.096 0.000 2.472 202 V HA 0.314 4.434 4.120 -0.000 0.000 0.290 202 V C -0.408 175.596 176.094 -0.151 0.000 1.037 202 V CA -0.696 61.630 62.300 0.043 0.000 0.908 202 V CB 0.996 32.902 31.823 0.139 0.000 0.985 202 V HN -0.016 nan 8.190 nan 0.000 0.454 203 Y N 1.751 122.095 120.300 0.073 0.000 2.562 203 Y HA 0.840 5.390 4.550 -0.000 0.000 0.343 203 Y C 0.240 176.199 175.900 0.099 0.000 1.025 203 Y CA -0.837 57.285 58.100 0.036 0.000 1.082 203 Y CB 2.312 40.788 38.460 0.026 0.000 1.264 203 Y HN 0.746 nan 8.280 nan 0.000 0.478 204 A N 1.789 124.716 122.820 0.179 0.000 2.540 204 A HA 0.746 5.066 4.320 -0.000 0.000 0.297 204 A C -2.058 175.583 177.584 0.095 0.000 1.056 204 A CA -0.621 51.533 52.037 0.194 0.000 0.700 204 A CB 0.630 19.731 19.000 0.168 0.000 1.280 204 A HN 0.616 nan 8.150 nan 0.000 0.398 205 F N 1.219 121.207 119.950 0.064 0.000 2.482 205 F HA 0.712 5.239 4.527 -0.000 0.000 0.331 205 F C 0.928 176.827 175.800 0.165 0.000 1.115 205 F CA 0.040 58.139 58.000 0.165 0.000 0.955 205 F CB 2.821 42.005 39.000 0.308 0.000 1.136 205 F HN 0.868 nan 8.300 nan 0.000 0.452 206 G N 1.505 110.462 108.800 0.262 0.000 2.695 206 G HA2 0.395 4.355 3.960 -0.000 0.000 0.290 206 G HA3 0.395 4.355 3.960 -0.000 0.000 0.290 206 G C -1.219 173.773 174.900 0.154 0.000 1.410 206 G CA -0.420 44.789 45.100 0.181 0.000 0.844 206 G HN 0.555 nan 8.290 nan 0.000 0.478 207 D N -1.727 118.742 120.400 0.115 0.000 2.348 207 D HA 0.229 4.869 4.640 -0.000 0.000 0.283 207 D C 1.142 177.491 176.300 0.083 0.000 1.096 207 D CA 0.876 54.937 54.000 0.102 0.000 0.863 207 D CB 0.660 41.519 40.800 0.099 0.000 1.465 207 D HN 0.717 nan 8.370 nan 0.000 0.515 208 G N 0.316 109.153 108.800 0.060 0.000 2.509 208 G HA2 0.372 4.332 3.960 -0.000 0.000 0.328 208 G HA3 0.372 4.332 3.960 -0.000 0.000 0.328 208 G C 0.511 175.423 174.900 0.020 0.000 1.194 208 G CA -0.491 44.634 45.100 0.041 0.000 0.967 208 G HN 0.049 nan 8.290 nan 0.000 0.488 209 L N 0.625 121.836 121.223 -0.021 0.000 2.089 209 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 209 L C 2.468 179.324 176.870 -0.023 0.000 1.079 209 L CA 1.568 56.374 54.840 -0.056 0.000 0.758 209 L CB -1.025 40.958 42.059 -0.127 0.000 0.891 209 L HN 0.703 nan 8.230 nan 0.000 0.433 210 N N -0.468 118.222 118.700 -0.016 0.000 2.520 210 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 210 N C 1.105 176.614 175.510 -0.003 0.000 1.068 210 N CA 0.815 53.859 53.050 -0.011 0.000 0.911 210 N CB -0.006 38.471 38.487 -0.016 0.000 0.961 210 N HN 0.318 nan 8.380 nan 0.000 0.446 211 D N -0.533 119.873 120.400 0.010 0.000 2.339 211 D HA 0.090 4.730 4.640 -0.000 0.000 0.217 211 D C 1.719 178.034 176.300 0.025 0.000 1.050 211 D CA -0.021 53.993 54.000 0.022 0.000 0.856 211 D CB 0.331 41.158 40.800 0.045 0.000 0.922 211 D HN 0.395 nan 8.370 nan 0.000 0.518 212 I N 1.700 122.283 120.570 0.021 0.000 2.099 212 I HA -0.261 3.909 4.170 -0.000 0.000 0.239 212 I C 1.471 177.604 176.117 0.026 0.000 1.066 212 I CA 0.940 62.255 61.300 0.026 0.000 1.324 212 I CB -0.376 37.637 38.000 0.022 0.000 1.037 212 I HN 0.088 nan 8.210 nan 0.000 0.401 216 S N -0.829 114.900 115.700 0.050 0.000 2.395 216 S HA -0.065 4.405 4.470 -0.000 0.000 0.225 216 S C 1.879 176.514 174.600 0.058 0.000 1.027 216 S CA 1.434 59.660 58.200 0.043 0.000 0.965 216 S CB -0.125 63.106 63.200 0.052 0.000 0.812 216 S HN 0.336 nan 8.310 nan 0.000 0.482 217 F N 3.473 123.391 119.950 -0.052 0.000 2.234 217 F HA 0.187 4.714 4.527 -0.000 0.000 0.296 217 F C 0.805 176.563 175.800 -0.069 0.000 1.089 217 F CA 0.770 58.733 58.000 -0.062 0.000 1.343 217 F CB -0.258 38.700 39.000 -0.071 0.000 1.040 217 F HN 0.103 nan 8.300 nan 0.000 0.498 218 V N -0.104 119.778 119.914 -0.053 0.000 3.185 218 V HA 0.362 4.482 4.120 -0.000 0.000 0.305 218 V C 1.601 177.543 176.094 -0.253 0.000 1.090 218 V CA -0.038 62.160 62.300 -0.170 0.000 1.107 218 V CB 0.316 32.140 31.823 0.001 0.000 1.061 218 V HN 0.284 nan 8.190 nan 0.000 0.480 219 G N 1.588 110.210 108.800 -0.296 0.000 2.422 219 G HA2 0.025 3.985 3.960 -0.000 0.000 0.218 219 G HA3 0.025 3.985 3.960 -0.000 0.000 0.218 219 G C 0.659 175.376 174.900 -0.305 0.000 1.146 219 G CA 1.095 46.011 45.100 -0.305 0.000 0.769 219 G HN 0.908 nan 8.290 nan 0.000 0.547 220 T N 0.296 114.630 114.554 -0.368 0.000 3.008 220 T HA 0.545 4.895 4.350 -0.000 0.000 0.328 220 T C 0.036 174.633 174.700 -0.171 0.000 1.020 220 T CA -0.273 61.648 62.100 -0.299 0.000 1.043 220 T CB 1.527 70.107 68.868 -0.480 0.000 1.010 220 T HN 0.297 nan 8.240 nan 0.000 0.466 221 G N 1.651 110.387 108.800 -0.106 0.000 2.338 221 G HA2 0.574 4.534 3.960 -0.000 0.000 0.298 221 G HA3 0.574 4.534 3.960 -0.000 0.000 0.298 221 G C -0.605 174.232 174.900 -0.105 0.000 1.140 221 G CA -0.444 44.608 45.100 -0.081 0.000 0.860 221 G HN 0.626 nan 8.290 nan 0.000 0.470 222 V N 1.701 121.476 119.914 -0.232 0.000 2.448 222 V HA 0.715 4.835 4.120 -0.000 0.000 0.295 222 V C 0.579 176.604 176.094 -0.115 0.000 1.025 222 V CA -0.666 61.468 62.300 -0.277 0.000 0.859 222 V CB 0.956 32.191 31.823 -0.980 0.000 0.988 222 V HN 1.078 nan 8.190 nan 0.000 0.431 226 N N 1.927 120.645 118.700 0.031 0.000 2.279 226 N HA 0.461 5.201 4.740 -0.000 0.000 0.226 226 N C 0.835 176.368 175.510 0.037 0.000 1.126 226 N CA 0.532 53.596 53.050 0.023 0.000 0.846 226 N CB 1.211 39.712 38.487 0.025 0.000 1.050 226 N HN 0.590 nan 8.380 nan 0.000 0.502 227 A N 0.529 123.379 122.820 0.050 0.000 2.475 227 A HA -0.031 4.289 4.320 -0.000 0.000 0.239 227 A C 0.616 178.246 177.584 0.075 0.000 1.087 227 A CA -0.165 51.918 52.037 0.076 0.000 0.779 227 A CB 0.053 19.102 19.000 0.081 0.000 1.036 227 A HN 0.419 nan 8.150 nan 0.000 0.506 228 H N 0.416 119.499 119.070 0.021 0.000 2.948 228 H HA -0.014 4.542 4.556 -0.000 0.000 0.351 228 H C 0.850 176.183 175.328 0.009 0.000 1.079 228 H CA 0.389 56.446 56.048 0.015 0.000 1.407 228 H CB 0.686 30.459 29.762 0.018 0.000 1.373 228 H HN 0.762 nan 8.280 nan 0.000 0.605 229 E N 3.302 123.196 120.200 -0.510 0.000 2.130 229 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 229 E C 1.577 178.156 176.600 -0.035 0.000 0.998 229 E CA 1.044 57.294 56.400 -0.250 0.000 0.806 229 E CB 0.153 29.676 29.700 -0.296 0.000 0.738 229 E HN 0.643 nan 8.360 nan 0.000 0.459 230 E N 0.173 120.492 120.200 0.199 0.000 2.418 230 E HA -0.047 4.303 4.350 -0.000 0.000 0.197 230 E C 2.088 178.784 176.600 0.159 0.000 1.026 230 E CA 0.148 56.686 56.400 0.230 0.000 0.862 230 E CB 0.073 29.947 29.700 0.290 0.000 0.799 230 E HN 0.121 nan 8.360 nan 0.000 0.518 231 V N 0.809 120.827 119.914 0.172 0.000 2.500 231 V HA -0.131 3.989 4.120 -0.000 0.000 0.243 231 V C 2.069 178.197 176.094 0.057 0.000 1.039 231 V CA 1.185 63.545 62.300 0.101 0.000 1.053 231 V CB -0.198 31.691 31.823 0.111 0.000 0.695 231 V HN 0.165 nan 8.190 nan 0.000 0.463 232 K N 0.203 120.626 120.400 0.039 0.000 2.097 232 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 232 K C 2.354 178.953 176.600 -0.001 0.000 1.050 232 K CA 1.208 57.497 56.287 0.003 0.000 0.938 232 K CB -0.233 32.254 32.500 -0.023 0.000 0.718 232 K HN 0.241 nan 8.250 nan 0.000 0.442 233 R N 1.355 121.860 120.500 0.009 0.000 2.103 233 R HA -0.141 4.199 4.340 -0.000 0.000 0.242 233 R C 2.042 178.347 176.300 0.008 0.000 1.142 233 R CA 1.891 57.994 56.100 0.006 0.000 0.960 233 R CB -0.168 30.142 30.300 0.016 0.000 0.858 233 R HN 0.233 nan 8.270 nan 0.000 0.439 234 V N -2.036 117.888 119.914 0.017 0.000 3.623 234 V HA 0.363 4.483 4.120 -0.000 0.000 0.271 234 V C 0.657 176.754 176.094 0.006 0.000 1.248 234 V CA 0.347 62.655 62.300 0.012 0.000 1.156 234 V CB -0.245 31.591 31.823 0.020 0.000 0.870 234 V HN 0.246 nan 8.190 nan 0.000 0.453 235 A N 0.577 123.400 122.820 0.005 0.000 2.340 235 A HA 0.388 4.708 4.320 -0.000 0.000 0.268 235 A C 0.848 178.437 177.584 0.009 0.000 1.100 235 A CA 0.065 52.104 52.037 0.003 0.000 0.803 235 A CB 0.231 19.233 19.000 0.003 0.000 1.043 235 A HN 0.422 nan 8.150 nan 0.000 0.488 236 D N -0.191 120.221 120.400 0.020 0.000 2.347 236 D HA 0.142 4.782 4.640 -0.000 0.000 0.213 236 D C -0.732 175.660 176.300 0.155 0.000 0.985 236 D CA 1.371 55.398 54.000 0.045 0.000 0.879 236 D CB 0.145 40.948 40.800 0.005 0.000 0.919 236 D HN 0.420 nan 8.370 nan 0.000 0.526 237 F N 0.293 120.212 119.950 -0.052 0.000 2.654 237 F HA 0.230 4.757 4.527 -0.000 0.000 0.314 237 F C -1.817 173.970 175.800 -0.022 0.000 1.116 237 F CA -0.854 57.129 58.000 -0.028 0.000 1.017 237 F CB 1.317 40.299 39.000 -0.030 0.000 1.285 237 F HN -0.435 nan 8.300 nan 0.000 0.448 238 V N 5.181 124.728 119.914 -0.611 0.000 2.357 238 V HA 0.464 4.584 4.120 -0.000 0.000 0.284 238 V C 0.116 175.931 176.094 -0.464 0.000 1.018 238 V CA -0.281 61.809 62.300 -0.350 0.000 0.841 238 V CB 1.317 32.987 31.823 -0.256 0.000 0.991 238 V HN 0.919 nan 8.190 nan 0.000 0.437 239 T N 4.426 119.004 114.554 0.039 0.000 2.888 239 T HA 0.458 4.808 4.350 -0.000 0.000 0.283 239 T C 0.311 175.087 174.700 0.127 0.000 1.013 239 T CA -0.577 61.711 62.100 0.314 0.000 0.938 239 T CB 0.888 70.144 68.868 0.646 0.000 1.298 239 T HN 0.642 nan 8.240 nan 0.000 0.580 240 K N 1.287 121.750 120.400 0.105 0.000 2.132 240 K HA 0.334 4.654 4.320 -0.000 0.000 0.240 240 K C -2.375 174.270 176.600 0.076 0.000 1.036 240 K CA -1.390 54.891 56.287 -0.009 0.000 0.888 240 K CB -0.004 32.422 32.500 -0.122 0.000 1.071 240 K HN 0.383 nan 8.250 nan 0.000 0.502 241 P HA -0.071 nan 4.420 nan 0.000 0.272 241 P C 0.702 178.053 177.300 0.085 0.000 1.240 241 P CA -0.187 62.951 63.100 0.064 0.000 0.791 241 P CB 0.600 32.321 31.700 0.035 0.000 0.978 242 V N 1.262 121.229 119.914 0.088 0.000 2.568 242 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 242 V C 1.635 177.762 176.094 0.055 0.000 1.072 242 V CA 2.502 64.851 62.300 0.081 0.000 1.084 242 V CB -1.073 30.789 31.823 0.066 0.000 0.676 242 V HN 0.574 nan 8.190 nan 0.000 0.469 243 D N -0.195 120.231 120.400 0.044 0.000 2.264 243 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 243 D C 1.434 177.749 176.300 0.025 0.000 0.966 243 D CA 1.096 55.112 54.000 0.028 0.000 0.864 243 D CB -0.016 40.798 40.800 0.022 0.000 0.933 243 D HN 0.498 nan 8.370 nan 0.000 0.499 244 K N 0.441 120.863 120.400 0.036 0.000 3.167 244 K HA 0.159 4.479 4.320 -0.000 0.000 0.208 244 K C -0.580 176.064 176.600 0.073 0.000 1.159 244 K CA -0.123 56.183 56.287 0.032 0.000 1.018 244 K CB 0.669 33.172 32.500 0.004 0.000 0.927 244 K HN 0.062 nan 8.250 nan 0.000 0.476 245 E N -0.759 119.498 120.200 0.095 0.000 2.791 245 E HA -0.236 4.114 4.350 -0.000 0.000 0.271 245 E C 1.109 177.877 176.600 0.279 0.000 1.044 245 E CA 0.305 56.809 56.400 0.174 0.000 0.814 245 E CB -1.524 28.291 29.700 0.191 0.000 1.400 245 E HN 0.755 nan 8.360 nan 0.000 0.423 246 G N 1.150 110.081 108.800 0.219 0.000 2.513 246 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 246 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 246 G C 1.360 176.487 174.900 0.378 0.000 1.160 246 G CA 1.161 46.438 45.100 0.295 0.000 0.767 246 G HN 0.271 nan 8.290 nan 0.000 0.571 247 I N -0.261 120.458 120.570 0.248 0.000 2.226 247 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 247 I C 2.449 178.657 176.117 0.152 0.000 1.100 247 I CA 0.842 62.203 61.300 0.101 0.000 1.374 247 I CB -1.052 36.879 38.000 -0.115 0.000 1.057 247 I HN 0.490 nan 8.210 nan 0.000 0.413 248 W N 1.387 122.722 121.300 0.058 0.000 2.380 248 W HA -0.312 4.348 4.660 0.000 0.000 0.317 248 W C 2.803 179.396 176.519 0.124 0.000 1.196 248 W CA 1.571 58.950 57.345 0.057 0.000 1.307 248 W CB -1.084 28.404 29.460 0.047 0.000 1.157 248 W HN 0.165 nan 8.180 nan 0.000 0.483 249 Y N 1.666 122.115 120.300 0.248 0.000 2.114 249 Y HA -0.185 4.365 4.550 -0.000 0.000 0.282 249 Y C 2.652 178.596 175.900 0.072 0.000 1.165 249 Y CA 3.244 61.438 58.100 0.157 0.000 1.148 249 Y CB -0.969 37.647 38.460 0.261 0.000 0.972 249 Y HN -0.040 nan 8.280 nan 0.000 0.504 250 G N 0.366 109.392 108.800 0.377 0.000 2.446 250 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 250 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 250 G C 1.673 176.571 174.900 -0.003 0.000 1.168 250 G CA 1.305 46.585 45.100 0.299 0.000 0.771 250 G HN 0.474 nan 8.290 nan 0.000 0.551 251 L N -0.144 121.087 121.223 0.013 0.000 2.131 251 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 251 L C 2.824 179.488 176.870 -0.344 0.000 1.092 251 L CA 1.170 55.925 54.840 -0.142 0.000 0.759 251 L CB -0.264 41.676 42.059 -0.197 0.000 0.903 251 L HN 0.214 nan 8.230 nan 0.000 0.435 252 K N -0.459 119.652 120.400 -0.481 0.000 2.007 252 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 252 K C 2.273 178.631 176.600 -0.404 0.000 1.047 252 K CA 1.027 57.008 56.287 -0.509 0.000 0.937 252 K CB 0.089 32.228 32.500 -0.601 0.000 0.718 252 K HN 0.179 nan 8.250 nan 0.000 0.438 253 Q N 0.605 120.117 119.800 -0.480 0.000 2.135 253 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 253 Q C 1.994 177.767 176.000 -0.378 0.000 0.981 253 Q CA 1.252 56.793 55.803 -0.436 0.000 0.856 253 Q CB -0.194 28.224 28.738 -0.533 0.000 0.902 253 Q HN 0.391 nan 8.270 nan 0.000 0.425 254 L N 0.642 121.623 121.223 -0.404 0.000 2.610 254 L HA -0.047 4.293 4.340 -0.000 0.000 0.232 254 L C 0.322 177.068 176.870 -0.206 0.000 1.149 254 L CA 0.191 54.860 54.840 -0.285 0.000 0.872 254 L CB -0.284 41.636 42.059 -0.232 0.000 0.992 254 L HN 0.299 nan 8.230 nan 0.000 0.447 255 Q N -0.839 118.823 119.800 -0.229 0.000 2.457 255 Q HA -0.246 4.094 4.340 -0.000 0.000 0.283 255 Q C 1.043 176.925 176.000 -0.196 0.000 1.234 255 Q CA 0.316 56.005 55.803 -0.191 0.000 0.877 255 Q CB -1.644 27.016 28.738 -0.129 0.000 1.250 255 Q HN 0.558 nan 8.270 nan 0.000 0.481 256 L N -0.441 120.629 121.223 -0.255 0.000 2.307 256 L HA 0.209 4.549 4.340 -0.000 0.000 0.211 256 L C 1.295 178.031 176.870 -0.224 0.000 1.099 256 L CA 0.802 55.482 54.840 -0.267 0.000 0.816 256 L CB 0.192 42.033 42.059 -0.364 0.000 0.952 256 L HN 0.401 nan 8.230 nan 0.000 0.455 257 I N 0.000 120.411 120.570 -0.264 0.000 2.984 257 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 257 I CA 0.000 61.144 61.300 -0.261 0.000 1.566 257 I CB 0.000 37.787 38.000 -0.355 0.000 1.214 257 I HN 0.000 nan 8.210 nan 0.000 0.494