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 3f8d_1_D DATA FIRST_RESID 13 DATA SEQUENCE GEKFDVIIVG LGPAAYGAAL YSARYMLKTL VIGETPGGQL TEAGIVDDYL DATA SEQUENCE GLIEIQASDM IKVFNKHIEK YEVPVLLDIV EKIENRGDEF VVKTKRKGEF DATA SEQUENCE KADSVILGIG VKRRKLGVPG EQEFAGRGIS YCSVADAPLF KNRVVAVIGG DATA SEQUENCE GDSALEGAEI LSSYSTKVYL IHRRDTFKAQ PIYVETVKKK PNVEFVLNSV DATA SEQUENCE VKEIKGDKVV KQVVVENLKX XXXXXXXVNG VFIEIGFDPP TDFAKSNGIE DATA SEQUENCE TDTNGYIKVD EWMRTSVPGV FAAGDCTSAW LGFRQVITAV AQGAVAATSA DATA SEQUENCE YRYVTE 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 13 G C 0.000 174.995 174.900 0.158 0.000 0.946 13 G CA 0.000 45.019 45.100 -0.136 0.000 0.502 14 E N -0.365 119.924 120.200 0.149 0.000 7.804 14 E HA -0.202 4.158 4.350 0.016 0.000 0.466 14 E C -0.455 176.209 176.600 0.107 0.000 0.570 14 E CA 0.734 57.202 56.400 0.113 0.000 0.997 14 E CB 0.185 29.974 29.700 0.148 0.000 0.977 14 E HN 0.549 nan 8.360 nan 0.000 0.297 15 K N 2.800 123.122 120.400 -0.130 0.000 2.182 15 K HA 0.563 4.893 4.320 0.016 0.000 0.262 15 K C -1.145 175.206 176.600 -0.415 0.000 0.957 15 K CA -0.510 55.730 56.287 -0.080 0.000 0.842 15 K CB 0.625 33.117 32.500 -0.012 0.000 1.099 15 K HN 0.254 nan 8.250 nan 0.000 0.438 16 F N 1.268 121.298 119.950 0.135 0.000 2.593 16 F HA 0.235 4.771 4.527 0.015 0.000 0.320 16 F C 1.045 176.922 175.800 0.129 0.000 1.060 16 F CA -0.768 57.300 58.000 0.115 0.000 0.940 16 F CB 1.650 40.708 39.000 0.096 0.000 1.268 16 F HN 0.593 nan 8.300 nan 0.000 0.475 17 D N 0.165 120.736 120.400 0.285 0.000 2.117 17 D HA -0.031 4.618 4.640 0.016 0.000 0.198 17 D C -0.038 176.425 176.300 0.271 0.000 0.982 17 D CA 1.481 55.624 54.000 0.239 0.000 0.828 17 D CB 0.489 41.409 40.800 0.201 0.000 0.967 17 D HN 0.124 nan 8.370 nan 0.000 0.464 18 V N 0.529 120.604 119.914 0.269 0.000 2.851 18 V HA 0.371 4.501 4.120 0.016 0.000 0.307 18 V C -1.537 174.636 176.094 0.131 0.000 1.129 18 V CA -0.773 61.647 62.300 0.201 0.000 0.932 18 V CB 2.278 34.194 31.823 0.156 0.000 1.024 18 V HN -0.137 nan 8.190 nan 0.000 0.426 19 I N 6.976 127.591 120.570 0.075 0.000 2.378 19 I HA 0.498 4.678 4.170 0.016 0.000 0.291 19 I C -0.484 175.605 176.117 -0.046 0.000 0.992 19 I CA -0.500 60.774 61.300 -0.043 0.000 1.154 19 I CB 1.844 39.828 38.000 -0.027 0.000 1.315 19 I HN 0.460 nan 8.210 nan 0.000 0.448 20 I N 6.793 127.310 120.570 -0.089 0.000 2.336 20 I HA 0.296 4.476 4.170 0.016 0.000 0.292 20 I C -0.416 175.635 176.117 -0.111 0.000 0.991 20 I CA -0.749 60.501 61.300 -0.082 0.000 1.227 20 I CB 1.713 39.660 38.000 -0.089 0.000 1.366 20 I HN 0.175 nan 8.210 nan 0.000 0.466 21 V N 5.825 125.679 119.914 -0.100 0.000 2.370 21 V HA 0.858 4.988 4.120 0.016 0.000 0.279 21 V C 0.454 176.456 176.094 -0.153 0.000 1.029 21 V CA -0.224 62.006 62.300 -0.117 0.000 0.870 21 V CB 0.626 32.390 31.823 -0.098 0.000 0.984 21 V HN 1.084 nan 8.190 nan 0.000 0.451 22 G N 3.804 112.505 108.800 -0.163 0.000 2.459 22 G HA2 0.171 4.141 3.960 0.016 0.000 0.685 22 G HA3 0.171 4.141 3.960 0.016 0.000 0.685 22 G C -1.076 173.691 174.900 -0.222 0.000 1.303 22 G CA -0.362 44.633 45.100 -0.176 0.000 0.907 22 G HN 0.993 nan 8.290 nan 0.000 0.632 23 L N 1.302 122.379 121.223 -0.243 0.000 3.425 23 L HA 0.624 4.974 4.340 0.016 0.000 0.330 23 L C 1.059 177.698 176.870 -0.385 0.000 1.317 23 L CA 1.023 55.618 54.840 -0.409 0.000 0.940 23 L CB 0.313 42.198 42.059 -0.290 0.000 1.378 23 L HN 1.411 nan 8.230 nan 0.000 0.611 24 G N -0.715 107.961 108.800 -0.207 0.000 2.642 24 G HA2 0.451 4.421 3.960 0.016 0.000 0.291 24 G HA3 0.451 4.421 3.960 0.016 0.000 0.291 24 G C -1.924 173.054 174.900 0.131 0.000 1.345 24 G CA -0.965 44.145 45.100 0.016 0.000 1.043 24 G HN 0.071 nan 8.290 nan 0.000 0.528 25 P HA -0.209 nan 4.420 nan 0.000 0.217 25 P C 2.143 179.492 177.300 0.083 0.000 1.158 25 P CA 2.664 65.916 63.100 0.252 0.000 0.887 25 P CB 0.107 31.935 31.700 0.214 0.000 0.792 26 A N -0.397 122.442 122.820 0.032 0.000 1.877 26 A HA -0.153 4.177 4.320 0.016 0.000 0.216 26 A C 2.341 179.897 177.584 -0.047 0.000 1.186 26 A CA 2.338 54.368 52.037 -0.012 0.000 0.620 26 A CB -1.643 17.345 19.000 -0.021 0.000 0.822 26 A HN 0.212 nan 8.150 nan 0.000 0.443 27 A N -1.494 121.268 122.820 -0.096 0.000 1.898 27 A HA -0.038 4.291 4.320 0.016 0.000 0.216 27 A C 2.073 179.570 177.584 -0.144 0.000 1.181 27 A CA 1.540 53.484 52.037 -0.155 0.000 0.620 27 A CB -0.799 18.048 19.000 -0.254 0.000 0.819 27 A HN 0.563 nan 8.150 nan 0.000 0.442 28 Y N 0.201 120.450 120.300 -0.085 0.000 2.181 28 Y HA -0.093 4.467 4.550 0.016 0.000 0.288 28 Y C 2.786 178.579 175.900 -0.177 0.000 1.146 28 Y CA 0.972 58.993 58.100 -0.131 0.000 1.164 28 Y CB -1.020 37.321 38.460 -0.198 0.000 0.982 28 Y HN 0.316 nan 8.280 nan 0.000 0.515 29 G N -0.728 108.058 108.800 -0.023 0.000 2.422 29 G HA2 -0.195 3.775 3.960 0.016 0.000 0.218 29 G HA3 -0.195 3.775 3.960 0.016 0.000 0.218 29 G C 1.904 176.794 174.900 -0.018 0.000 1.146 29 G CA 0.938 46.003 45.100 -0.058 0.000 0.769 29 G HN 0.474 nan 8.290 nan 0.000 0.547 30 A N 1.053 123.856 122.820 -0.029 0.000 1.930 30 A HA 0.356 4.685 4.320 0.016 0.000 0.217 30 A C 2.773 180.362 177.584 0.008 0.000 1.175 30 A CA 2.027 54.059 52.037 -0.009 0.000 0.627 30 A CB -0.637 18.349 19.000 -0.023 0.000 0.815 30 A HN 0.698 nan 8.150 nan 0.000 0.443 31 A N -0.446 122.363 122.820 -0.019 0.000 1.930 31 A HA 0.022 4.352 4.320 0.016 0.000 0.217 31 A C 2.104 179.643 177.584 -0.075 0.000 1.175 31 A CA 1.624 53.645 52.037 -0.027 0.000 0.627 31 A CB -0.573 18.417 19.000 -0.018 0.000 0.815 31 A HN 0.657 nan 8.150 nan 0.000 0.443 32 L N -1.550 119.606 121.223 -0.112 0.000 2.017 32 L HA -0.135 4.214 4.340 0.016 0.000 0.208 32 L C 2.267 178.894 176.870 -0.406 0.000 1.073 32 L CA 2.026 56.678 54.840 -0.314 0.000 0.745 32 L CB -0.931 40.923 42.059 -0.342 0.000 0.894 32 L HN 0.437 nan 8.230 nan 0.000 0.432 33 Y N -0.400 119.692 120.300 -0.345 0.000 2.200 33 Y HA -0.161 4.399 4.550 0.017 0.000 0.290 33 Y C 2.810 178.501 175.900 -0.349 0.000 1.137 33 Y CA 1.578 59.420 58.100 -0.430 0.000 1.163 33 Y CB -0.757 37.538 38.460 -0.276 0.000 0.988 33 Y HN 0.208 nan 8.280 nan 0.000 0.518 34 S N -0.215 115.501 115.700 0.026 0.000 2.359 34 S HA -0.276 4.204 4.470 0.016 0.000 0.224 34 S C 2.343 176.948 174.600 0.008 0.000 1.035 34 S CA 1.233 59.496 58.200 0.104 0.000 1.018 34 S CB -0.735 62.518 63.200 0.088 0.000 0.876 34 S HN 0.528 nan 8.310 nan 0.000 0.448 35 A N 1.601 124.359 122.820 -0.104 0.000 1.902 35 A HA -0.082 4.248 4.320 0.016 0.000 0.217 35 A C 2.113 179.579 177.584 -0.196 0.000 1.181 35 A CA 1.251 53.230 52.037 -0.098 0.000 0.623 35 A CB -0.448 18.493 19.000 -0.097 0.000 0.818 35 A HN 0.414 nan 8.150 nan 0.000 0.443 36 R N -1.970 118.238 120.500 -0.487 0.000 2.148 36 R HA -0.098 4.252 4.340 0.016 0.000 0.227 36 R C 1.154 177.226 176.300 -0.381 0.000 1.103 36 R CA 1.226 57.013 56.100 -0.521 0.000 0.983 36 R CB -0.289 29.517 30.300 -0.823 0.000 0.874 36 R HN 0.637 nan 8.270 nan 0.000 0.451 37 Y N -0.116 120.028 120.300 -0.261 0.000 2.529 37 Y HA 0.151 4.712 4.550 0.019 0.000 0.290 37 Y C 0.787 176.628 175.900 -0.100 0.000 1.177 37 Y CA 0.114 58.018 58.100 -0.326 0.000 1.305 37 Y CB -0.118 38.019 38.460 -0.538 0.000 1.047 37 Y HN -0.022 nan 8.280 nan 0.000 0.522 38 M N -0.344 119.311 119.600 0.090 0.000 2.732 38 M HA -0.271 4.219 4.480 0.016 0.000 0.207 38 M C -0.934 175.461 176.300 0.157 0.000 0.513 38 M CA 0.527 55.897 55.300 0.117 0.000 0.652 38 M CB -1.882 30.785 32.600 0.112 0.000 2.410 38 M HN 0.019 nan 8.290 nan 0.000 0.660 39 L N 0.647 121.979 121.223 0.182 0.000 2.349 39 L HA 0.238 4.588 4.340 0.016 0.000 0.275 39 L C 0.998 177.973 176.870 0.175 0.000 1.115 39 L CA -0.095 54.864 54.840 0.197 0.000 0.820 39 L CB 0.910 43.102 42.059 0.222 0.000 1.135 39 L HN 0.126 nan 8.230 nan 0.000 0.445 40 K N 2.552 123.061 120.400 0.182 0.000 2.336 40 K HA 0.153 4.482 4.320 0.016 0.000 0.290 40 K C -0.783 176.017 176.600 0.333 0.000 1.067 40 K CA -0.064 56.355 56.287 0.220 0.000 0.962 40 K CB 0.310 32.897 32.500 0.146 0.000 1.008 40 K HN 0.550 nan 8.250 nan 0.000 0.467 41 T N 4.798 119.522 114.554 0.284 0.000 2.855 41 T HA 0.431 4.790 4.350 0.016 0.000 0.281 41 T C -1.231 173.461 174.700 -0.012 0.000 1.007 41 T CA -0.743 61.452 62.100 0.159 0.000 1.009 41 T CB 1.193 70.111 68.868 0.083 0.000 0.983 41 T HN 0.499 nan 8.240 nan 0.000 0.455 42 L N 3.538 124.578 121.223 -0.306 0.000 2.410 42 L HA 0.768 5.117 4.340 0.016 0.000 0.270 42 L C -1.374 175.271 176.870 -0.374 0.000 0.983 42 L CA -0.634 53.847 54.840 -0.598 0.000 0.822 42 L CB 1.819 42.995 42.059 -1.471 0.000 1.285 42 L HN 0.455 nan 8.230 nan 0.000 0.409 43 V N 6.342 126.083 119.914 -0.290 0.000 2.435 43 V HA 0.540 4.670 4.120 0.016 0.000 0.290 43 V C -0.140 175.811 176.094 -0.237 0.000 1.030 43 V CA -0.308 61.859 62.300 -0.223 0.000 0.881 43 V CB 1.585 33.304 31.823 -0.174 0.000 0.983 43 V HN 0.622 nan 8.190 nan 0.000 0.445 44 I N 4.188 124.635 120.570 -0.205 0.000 2.439 44 I HA 0.751 4.931 4.170 0.016 0.000 0.283 44 I C 0.385 176.424 176.117 -0.131 0.000 1.023 44 I CA -0.186 61.014 61.300 -0.166 0.000 1.100 44 I CB 1.885 39.800 38.000 -0.142 0.000 1.238 44 I HN 0.741 nan 8.210 nan 0.000 0.445 45 G N 3.360 112.088 108.800 -0.120 0.000 2.706 45 G HA2 0.388 4.358 3.960 0.016 0.000 0.297 45 G HA3 0.388 4.358 3.960 0.016 0.000 0.297 45 G C -0.169 174.681 174.900 -0.082 0.000 1.403 45 G CA -0.211 44.818 45.100 -0.117 0.000 0.954 45 G HN 0.539 nan 8.290 nan 0.000 0.500 46 E N 0.208 120.365 120.200 -0.071 0.000 2.060 46 E HA 0.080 4.440 4.350 0.016 0.000 0.189 46 E C 0.913 177.493 176.600 -0.034 0.000 0.974 46 E CA 1.186 57.559 56.400 -0.044 0.000 0.808 46 E CB 0.236 29.913 29.700 -0.038 0.000 0.768 46 E HN 0.342 nan 8.360 nan 0.000 0.453 47 T N 3.248 117.779 114.554 -0.039 0.000 2.809 47 T HA 0.426 4.786 4.350 0.016 0.000 0.296 47 T C -2.704 171.991 174.700 -0.008 0.000 1.015 47 T CA -1.625 60.464 62.100 -0.018 0.000 0.954 47 T CB 1.640 70.500 68.868 -0.014 0.000 0.950 47 T HN -0.023 nan 8.240 nan 0.000 0.450 48 P HA 0.286 nan 4.420 nan 0.000 0.267 48 P C 1.110 178.488 177.300 0.130 0.000 1.209 48 P CA 0.800 63.946 63.100 0.076 0.000 0.763 48 P CB 0.460 32.221 31.700 0.102 0.000 0.816 49 G N 2.490 111.429 108.800 0.231 0.000 2.234 49 G HA2 -0.103 3.866 3.960 0.016 0.000 0.235 49 G HA3 -0.103 3.866 3.960 0.016 0.000 0.235 49 G C 0.779 175.763 174.900 0.139 0.000 0.997 49 G CA 0.247 45.496 45.100 0.248 0.000 0.623 49 G HN 0.936 nan 8.290 nan 0.000 0.514 50 G N 0.254 109.094 108.800 0.067 0.000 2.634 50 G HA2 -0.363 3.606 3.960 0.016 0.000 0.309 50 G HA3 -0.363 3.606 3.960 0.016 0.000 0.309 50 G C 0.923 175.846 174.900 0.038 0.000 1.265 50 G CA 1.478 46.597 45.100 0.032 0.000 0.998 50 G HN 1.295 nan 8.290 nan 0.000 0.551 51 Q N 0.043 119.868 119.800 0.042 0.000 2.364 51 Q HA 0.125 4.475 4.340 0.016 0.000 0.209 51 Q C 2.783 178.812 176.000 0.048 0.000 0.977 51 Q CA 1.109 56.942 55.803 0.050 0.000 0.885 51 Q CB -0.145 28.635 28.738 0.069 0.000 0.941 51 Q HN 0.572 nan 8.270 nan 0.000 0.464 52 L N 0.571 121.822 121.223 0.047 0.000 2.265 52 L HA -0.161 4.189 4.340 0.016 0.000 0.215 52 L C 2.447 179.325 176.870 0.013 0.000 1.117 52 L CA 1.365 56.218 54.840 0.022 0.000 0.782 52 L CB -0.787 41.271 42.059 -0.002 0.000 0.914 52 L HN 0.407 nan 8.230 nan 0.000 0.441 53 T N -4.076 110.490 114.554 0.021 0.000 3.051 53 T HA -0.132 4.228 4.350 0.016 0.000 0.269 53 T C 1.333 176.042 174.700 0.016 0.000 1.127 53 T CA 0.906 63.014 62.100 0.013 0.000 1.107 53 T CB -0.093 68.783 68.868 0.013 0.000 0.898 53 T HN 0.455 nan 8.240 nan 0.000 0.517 54 E N 0.505 120.721 120.200 0.027 0.000 2.498 54 E HA 0.460 4.820 4.350 0.016 0.000 0.203 54 E C 0.836 177.489 176.600 0.088 0.000 1.013 54 E CA -0.250 56.177 56.400 0.045 0.000 0.927 54 E CB 0.602 30.307 29.700 0.009 0.000 1.012 54 E HN 0.641 nan 8.360 nan 0.000 0.482 55 A N 0.713 123.573 122.820 0.066 0.000 2.287 55 A HA 0.589 4.918 4.320 0.016 0.000 0.273 55 A C 0.888 178.499 177.584 0.045 0.000 1.091 55 A CA 0.184 52.263 52.037 0.071 0.000 0.817 55 A CB 0.758 19.786 19.000 0.046 0.000 1.069 55 A HN 0.193 nan 8.150 nan 0.000 0.492 56 G N -0.520 108.306 108.800 0.044 0.000 2.606 56 G HA2 0.424 4.394 3.960 0.016 0.000 0.213 56 G HA3 0.424 4.394 3.960 0.016 0.000 0.213 56 G C 0.029 174.932 174.900 0.006 0.000 2.020 56 G CA -0.111 45.004 45.100 0.025 0.000 0.814 56 G HN 0.515 nan 8.290 nan 0.000 0.685 57 I N 1.316 121.893 120.570 0.011 0.000 2.412 57 I HA 0.452 4.632 4.170 0.016 0.000 0.296 57 I C -0.519 175.603 176.117 0.009 0.000 0.987 57 I CA -0.944 60.355 61.300 -0.002 0.000 1.180 57 I CB 1.461 39.459 38.000 -0.002 0.000 1.340 57 I HN -0.112 nan 8.210 nan 0.000 0.455 58 V N 5.437 125.348 119.914 -0.006 0.000 2.370 58 V HA 0.294 4.424 4.120 0.016 0.000 0.283 58 V C 0.126 176.239 176.094 0.032 0.000 1.023 58 V CA -0.237 62.070 62.300 0.012 0.000 0.857 58 V CB 1.635 33.446 31.823 -0.020 0.000 0.985 58 V HN 0.726 nan 8.190 nan 0.000 0.443 59 D N 2.205 122.635 120.400 0.049 0.000 2.563 59 D HA 0.120 4.769 4.640 0.016 0.000 0.237 59 D C 0.622 176.964 176.300 0.071 0.000 1.282 59 D CA -0.009 54.023 54.000 0.054 0.000 0.816 59 D CB 0.508 41.328 40.800 0.033 0.000 1.066 59 D HN 0.713 nan 8.370 nan 0.000 0.501 60 D N -1.293 119.164 120.400 0.095 0.000 2.535 60 D HA 0.025 4.675 4.640 0.016 0.000 0.229 60 D C -0.367 176.016 176.300 0.138 0.000 1.238 60 D CA -0.505 53.553 54.000 0.096 0.000 0.824 60 D CB -1.006 39.839 40.800 0.076 0.000 1.045 60 D HN 0.144 nan 8.370 nan 0.000 0.500 61 Y N 1.441 121.763 120.300 0.037 0.000 2.491 61 Y HA 0.374 4.934 4.550 0.016 0.000 0.334 61 Y C -0.228 175.706 175.900 0.057 0.000 0.969 61 Y CA -1.516 56.621 58.100 0.060 0.000 1.241 61 Y CB 0.615 39.129 38.460 0.091 0.000 1.105 61 Y HN -0.078 nan 8.280 nan 0.000 0.503 62 L N 6.806 127.933 121.223 -0.159 0.000 2.601 62 L HA 0.219 4.569 4.340 0.016 0.000 0.277 62 L C 1.111 177.957 176.870 -0.041 0.000 1.219 62 L CA 2.016 56.802 54.840 -0.090 0.000 0.915 62 L CB 0.099 42.085 42.059 -0.120 0.000 1.160 62 L HN 0.983 nan 8.230 nan 0.000 0.494 63 G N 3.713 112.534 108.800 0.035 0.000 2.234 63 G HA2 -0.237 3.732 3.960 0.016 0.000 0.235 63 G HA3 -0.237 3.732 3.960 0.016 0.000 0.235 63 G C 0.189 175.157 174.900 0.112 0.000 0.997 63 G CA 0.142 45.281 45.100 0.064 0.000 0.623 63 G HN 0.561 nan 8.290 nan 0.000 0.514 64 L N 2.014 123.342 121.223 0.176 0.000 2.335 64 L HA 0.511 4.860 4.340 0.016 0.000 0.268 64 L C 0.378 177.304 176.870 0.094 0.000 1.037 64 L CA -0.704 54.223 54.840 0.146 0.000 0.895 64 L CB 0.909 43.083 42.059 0.192 0.000 1.266 64 L HN 0.123 nan 8.230 nan 0.000 0.439 65 I N 3.136 123.739 120.570 0.056 0.000 2.471 65 I HA 0.008 4.188 4.170 0.016 0.000 0.286 65 I C 0.713 176.842 176.117 0.020 0.000 1.079 65 I CA -0.149 61.174 61.300 0.038 0.000 1.398 65 I CB 0.387 38.403 38.000 0.027 0.000 1.403 65 I HN 0.630 nan 8.210 nan 0.000 0.530 66 E N 4.286 124.497 120.200 0.018 0.000 2.199 66 E HA -0.240 4.120 4.350 0.016 0.000 0.208 66 E C -0.302 176.291 176.600 -0.011 0.000 1.310 66 E CA 0.239 56.641 56.400 0.003 0.000 0.709 66 E CB -0.817 28.882 29.700 -0.002 0.000 1.127 66 E HN 0.472 nan 8.360 nan 0.000 0.354 67 I N 1.238 121.797 120.570 -0.019 0.000 2.342 67 I HA 0.025 4.205 4.170 0.016 0.000 0.291 67 I C 0.800 176.877 176.117 -0.066 0.000 1.010 67 I CA -0.574 60.696 61.300 -0.051 0.000 1.308 67 I CB 0.512 38.465 38.000 -0.078 0.000 1.400 67 I HN 0.069 nan 8.210 nan 0.000 0.488 68 Q N 5.334 125.095 119.800 -0.065 0.000 2.315 68 Q HA 0.014 4.364 4.340 0.016 0.000 0.289 68 Q C 1.069 177.009 176.000 -0.100 0.000 1.044 68 Q CA 0.502 56.267 55.803 -0.064 0.000 0.920 68 Q CB 1.301 30.006 28.738 -0.055 0.000 1.214 68 Q HN 0.912 nan 8.270 nan 0.000 0.392 69 A N 2.871 125.639 122.820 -0.086 0.000 1.948 69 A HA -0.241 4.088 4.320 0.016 0.000 0.220 69 A C 2.125 179.627 177.584 -0.136 0.000 1.177 69 A CA 2.175 54.142 52.037 -0.118 0.000 0.636 69 A CB -0.452 18.510 19.000 -0.064 0.000 0.815 69 A HN 0.830 nan 8.150 nan 0.000 0.449 70 S N -0.111 115.533 115.700 -0.093 0.000 2.402 70 S HA -0.156 4.323 4.470 0.016 0.000 0.229 70 S C 1.333 175.862 174.600 -0.118 0.000 1.021 70 S CA 1.302 59.451 58.200 -0.086 0.000 0.974 70 S CB -0.401 62.768 63.200 -0.052 0.000 0.800 70 S HN 0.547 nan 8.310 nan 0.000 0.484 71 D N 1.153 121.475 120.400 -0.130 0.000 2.234 71 D HA 0.031 4.681 4.640 0.016 0.000 0.205 71 D C 1.782 177.938 176.300 -0.240 0.000 0.962 71 D CA 0.863 54.777 54.000 -0.144 0.000 0.855 71 D CB -0.284 40.450 40.800 -0.110 0.000 0.951 71 D HN 0.481 nan 8.370 nan 0.000 0.500 72 M N 0.316 119.710 119.600 -0.344 0.000 2.132 72 M HA -0.124 4.366 4.480 0.016 0.000 0.263 72 M C 1.968 177.785 176.300 -0.805 0.000 1.065 72 M CA 1.273 56.171 55.300 -0.671 0.000 1.122 72 M CB 0.041 32.203 32.600 -0.731 0.000 1.365 72 M HN -0.110 nan 8.290 nan 0.000 0.411 73 I N 0.294 120.586 120.570 -0.464 0.000 2.226 73 I HA -0.326 3.853 4.170 0.016 0.000 0.245 73 I C 2.293 178.281 176.117 -0.215 0.000 1.100 73 I CA 1.424 62.552 61.300 -0.287 0.000 1.374 73 I CB -0.484 37.462 38.000 -0.090 0.000 1.057 73 I HN 0.315 nan 8.210 nan 0.000 0.413 74 K N 0.168 120.468 120.400 -0.167 0.000 2.026 74 K HA -0.173 4.157 4.320 0.016 0.000 0.208 74 K C 2.134 178.679 176.600 -0.090 0.000 1.048 74 K CA 1.349 57.578 56.287 -0.096 0.000 0.929 74 K CB -0.347 32.106 32.500 -0.079 0.000 0.713 74 K HN 0.160 nan 8.250 nan 0.000 0.439 75 V N 0.774 120.608 119.914 -0.133 0.000 2.548 75 V HA -0.176 3.954 4.120 0.016 0.000 0.249 75 V C 1.796 177.940 176.094 0.083 0.000 1.055 75 V CA 1.386 63.659 62.300 -0.045 0.000 1.065 75 V CB -0.390 31.401 31.823 -0.054 0.000 0.681 75 V HN 0.171 nan 8.190 nan 0.000 0.462 76 F N 0.746 120.529 119.950 -0.279 0.000 2.134 76 F HA -0.126 4.411 4.527 0.018 0.000 0.299 76 F C 2.506 178.045 175.800 -0.435 0.000 1.097 76 F CA 1.505 59.224 58.000 -0.467 0.000 1.264 76 F CB -1.436 36.967 39.000 -0.995 0.000 1.001 76 F HN 0.294 nan 8.300 nan 0.000 0.479 77 N N 0.677 119.273 118.700 -0.175 0.000 2.120 77 N HA -0.199 4.551 4.740 0.016 0.000 0.188 77 N C 2.036 177.611 175.510 0.107 0.000 1.024 77 N CA 1.013 54.101 53.050 0.064 0.000 0.852 77 N CB -0.156 38.399 38.487 0.113 0.000 1.003 77 N HN 0.293 nan 8.380 nan 0.000 0.424 78 K N -0.122 120.320 120.400 0.070 0.000 2.097 78 K HA -0.179 4.151 4.320 0.016 0.000 0.206 78 K C 1.989 178.670 176.600 0.134 0.000 1.049 78 K CA 1.260 57.589 56.287 0.071 0.000 0.933 78 K CB -0.211 32.302 32.500 0.021 0.000 0.717 78 K HN 0.351 nan 8.250 nan 0.000 0.442 79 H N 0.232 119.342 119.070 0.067 0.000 2.357 79 H HA -0.070 4.496 4.556 0.017 0.000 0.301 79 H C 2.120 177.555 175.328 0.179 0.000 1.082 79 H CA 1.630 57.743 56.048 0.107 0.000 1.342 79 H CB 0.050 29.865 29.762 0.087 0.000 1.389 79 H HN 0.374 nan 8.280 nan 0.000 0.511 80 I N -1.423 119.318 120.570 0.285 0.000 2.761 80 I HA -0.047 4.133 4.170 0.016 0.000 0.261 80 I C 1.534 177.787 176.117 0.226 0.000 1.198 80 I CA 0.826 62.271 61.300 0.242 0.000 1.482 80 I CB -0.004 38.116 38.000 0.201 0.000 1.100 80 I HN 0.056 nan 8.210 nan 0.000 0.445 81 E N 1.961 122.268 120.200 0.178 0.000 2.204 81 E HA -0.178 4.182 4.350 0.016 0.000 0.194 81 E C 1.963 178.611 176.600 0.081 0.000 0.989 81 E CA 0.853 57.323 56.400 0.116 0.000 0.824 81 E CB -0.212 29.540 29.700 0.087 0.000 0.756 81 E HN 0.588 nan 8.360 nan 0.000 0.477 82 K N -0.239 120.208 120.400 0.079 0.000 2.209 82 K HA -0.136 4.193 4.320 0.016 0.000 0.204 82 K C 0.932 177.415 176.600 -0.194 0.000 1.048 82 K CA 0.892 57.143 56.287 -0.061 0.000 0.940 82 K CB -0.004 32.446 32.500 -0.083 0.000 0.729 82 K HN 0.112 nan 8.250 nan 0.000 0.451 83 Y N 1.067 121.396 120.300 0.049 0.000 2.468 83 Y HA 0.116 4.677 4.550 0.018 0.000 0.268 83 Y C -0.288 175.629 175.900 0.028 0.000 1.177 83 Y CA 0.142 58.258 58.100 0.026 0.000 1.265 83 Y CB 0.362 38.824 38.460 0.003 0.000 1.103 83 Y HN 0.131 nan 8.280 nan 0.000 0.522 84 E N -0.923 119.343 120.200 0.111 0.000 2.476 84 E HA -0.188 4.172 4.350 0.016 0.000 0.251 84 E C -0.679 175.980 176.600 0.098 0.000 1.130 84 E CA 0.142 56.593 56.400 0.084 0.000 0.736 84 E CB -1.731 28.005 29.700 0.061 0.000 1.298 84 E HN 0.039 nan 8.360 nan 0.000 0.400 85 V N 1.985 121.965 119.914 0.110 0.000 2.470 85 V HA 0.149 4.279 4.120 0.016 0.000 0.276 85 V C -1.197 174.920 176.094 0.038 0.000 1.040 85 V CA -0.913 61.433 62.300 0.077 0.000 1.008 85 V CB 0.384 32.249 31.823 0.071 0.000 0.990 85 V HN 0.089 nan 8.190 nan 0.000 0.477 86 P HA 0.242 nan 4.420 nan 0.000 0.276 86 P C -0.906 176.341 177.300 -0.088 0.000 1.230 86 P CA -0.020 63.066 63.100 -0.024 0.000 0.776 86 P CB 1.321 33.011 31.700 -0.017 0.000 0.888 87 V N 4.681 124.551 119.914 -0.073 0.000 2.588 87 V HA 0.389 4.519 4.120 0.016 0.000 0.304 87 V C 0.171 176.206 176.094 -0.098 0.000 1.042 87 V CA -0.629 61.614 62.300 -0.095 0.000 0.877 87 V CB 1.871 33.669 31.823 -0.041 0.000 0.996 87 V HN 0.388 nan 8.190 nan 0.000 0.425 88 L N 5.243 126.383 121.223 -0.138 0.000 2.341 88 L HA 0.575 4.925 4.340 0.016 0.000 0.278 88 L C -0.671 176.154 176.870 -0.076 0.000 1.005 88 L CA -0.586 54.192 54.840 -0.103 0.000 0.818 88 L CB 1.979 43.949 42.059 -0.148 0.000 1.259 88 L HN 0.421 nan 8.230 nan 0.000 0.418 89 L N 3.648 124.848 121.223 -0.038 0.000 2.268 89 L HA 0.453 4.802 4.340 0.016 0.000 0.289 89 L C -0.691 176.171 176.870 -0.013 0.000 1.064 89 L CA 0.184 55.006 54.840 -0.029 0.000 0.824 89 L CB 0.552 42.603 42.059 -0.014 0.000 1.202 89 L HN 0.605 nan 8.230 nan 0.000 0.433 90 D N 2.647 123.037 120.400 -0.017 0.000 2.738 90 D HA 0.438 5.087 4.640 0.016 0.000 0.308 90 D C -1.138 175.162 176.300 0.000 0.000 1.311 90 D CA -0.444 53.560 54.000 0.006 0.000 0.799 90 D CB 1.689 42.510 40.800 0.035 0.000 1.332 90 D HN 0.162 nan 8.370 nan 0.000 0.441 91 I N 1.160 121.742 120.570 0.020 0.000 2.359 91 I HA 0.334 4.514 4.170 0.016 0.000 0.294 91 I C -0.001 176.153 176.117 0.062 0.000 0.987 91 I CA -0.948 60.366 61.300 0.024 0.000 1.225 91 I CB 1.796 39.814 38.000 0.031 0.000 1.366 91 I HN 0.076 nan 8.210 nan 0.000 0.466 92 V N 7.037 126.996 119.914 0.074 0.000 2.432 92 V HA 0.107 4.237 4.120 0.016 0.000 0.271 92 V C 0.927 177.160 176.094 0.231 0.000 1.046 92 V CA 0.036 62.422 62.300 0.144 0.000 0.945 92 V CB 0.977 32.891 31.823 0.153 0.000 0.992 92 V HN 0.808 nan 8.190 nan 0.000 0.471 93 E N 3.024 123.323 120.200 0.166 0.000 2.364 93 E HA 0.146 4.506 4.350 0.016 0.000 0.196 93 E C 0.282 176.911 176.600 0.048 0.000 0.990 93 E CA 0.172 56.649 56.400 0.129 0.000 0.886 93 E CB 0.653 30.395 29.700 0.070 0.000 0.866 93 E HN 0.481 nan 8.360 nan 0.000 0.493 94 K N 0.457 120.880 120.400 0.038 0.000 2.578 94 K HA 0.368 4.698 4.320 0.016 0.000 0.269 94 K C -2.091 174.509 176.600 0.001 0.000 0.941 94 K CA -0.251 56.001 56.287 -0.057 0.000 0.847 94 K CB 1.406 33.885 32.500 -0.036 0.000 1.397 94 K HN -0.120 nan 8.250 nan 0.000 0.422 95 I N 3.004 123.547 120.570 -0.044 0.000 2.437 95 I HA 0.284 4.464 4.170 0.016 0.000 0.279 95 I C -0.563 175.599 176.117 0.075 0.000 1.028 95 I CA -0.656 60.666 61.300 0.037 0.000 1.142 95 I CB 1.699 39.691 38.000 -0.014 0.000 1.266 95 I HN 0.571 nan 8.210 nan 0.000 0.461 96 E N 6.141 126.414 120.200 0.122 0.000 2.227 96 E HA 0.192 4.552 4.350 0.016 0.000 0.282 96 E C -0.561 176.146 176.600 0.179 0.000 1.015 96 E CA -0.639 55.825 56.400 0.107 0.000 0.823 96 E CB 1.085 30.820 29.700 0.058 0.000 1.081 96 E HN 0.425 nan 8.360 nan 0.000 0.396 97 N N 3.966 122.736 118.700 0.117 0.000 2.462 97 N HA 0.084 4.834 4.740 0.016 0.000 0.242 97 N C -0.120 175.343 175.510 -0.078 0.000 1.010 97 N CA -0.132 52.915 53.050 -0.005 0.000 0.939 97 N CB 0.884 39.394 38.487 0.038 0.000 1.127 97 N HN 0.603 nan 8.380 nan 0.000 0.509 98 R N 2.613 123.037 120.500 -0.127 0.000 2.356 98 R HA 0.154 4.503 4.340 0.016 0.000 0.234 98 R C 1.094 177.326 176.300 -0.113 0.000 0.929 98 R CA 0.767 56.814 56.100 -0.087 0.000 1.084 98 R CB -0.234 30.032 30.300 -0.057 0.000 1.105 98 R HN 0.786 nan 8.270 nan 0.000 0.515 99 G N 0.669 109.366 108.800 -0.171 0.000 2.708 99 G HA2 -0.355 3.615 3.960 0.016 0.000 0.229 99 G HA3 -0.355 3.615 3.960 0.016 0.000 0.229 99 G C 0.744 175.553 174.900 -0.152 0.000 1.236 99 G CA 0.491 45.505 45.100 -0.143 0.000 0.749 99 G HN 0.473 nan 8.290 nan 0.000 0.515 100 D N 1.997 122.320 120.400 -0.128 0.000 2.305 100 D HA 0.211 4.861 4.640 0.016 0.000 0.206 100 D C 1.260 177.489 176.300 -0.118 0.000 0.974 100 D CA 1.556 55.499 54.000 -0.096 0.000 0.871 100 D CB 0.355 41.119 40.800 -0.059 0.000 0.947 100 D HN 0.873 nan 8.370 nan 0.000 0.516 101 E N -1.356 118.725 120.200 -0.198 0.000 2.427 101 E HA 0.263 4.623 4.350 0.016 0.000 0.279 101 E C -1.405 174.997 176.600 -0.329 0.000 1.120 101 E CA -0.797 55.485 56.400 -0.197 0.000 0.869 101 E CB 0.444 30.136 29.700 -0.013 0.000 1.393 101 E HN -0.255 nan 8.360 nan 0.000 0.443 102 F N 0.364 120.366 119.950 0.087 0.000 2.425 102 F HA 0.514 5.049 4.527 0.013 0.000 0.331 102 F C -0.088 175.765 175.800 0.088 0.000 1.085 102 F CA -0.802 57.242 58.000 0.074 0.000 1.028 102 F CB 2.022 41.068 39.000 0.077 0.000 1.177 102 F HN 0.197 nan 8.300 nan 0.000 0.487 103 V N 3.761 123.827 119.914 0.253 0.000 2.384 103 V HA 0.382 4.512 4.120 0.016 0.000 0.287 103 V C -0.570 175.636 176.094 0.187 0.000 1.020 103 V CA -0.818 61.591 62.300 0.182 0.000 0.850 103 V CB 1.557 33.439 31.823 0.098 0.000 0.987 103 V HN 0.488 nan 8.190 nan 0.000 0.436 104 V N 6.031 126.069 119.914 0.207 0.000 2.350 104 V HA 0.376 4.505 4.120 0.016 0.000 0.276 104 V C 0.171 176.370 176.094 0.175 0.000 1.028 104 V CA -0.761 61.653 62.300 0.190 0.000 0.860 104 V CB 1.277 33.226 31.823 0.211 0.000 0.990 104 V HN 0.791 nan 8.190 nan 0.000 0.453 105 K N 3.439 123.912 120.400 0.123 0.000 2.213 105 K HA 0.548 4.878 4.320 0.016 0.000 0.270 105 K C 0.259 176.927 176.600 0.112 0.000 1.002 105 K CA -0.407 55.933 56.287 0.089 0.000 0.868 105 K CB 1.668 34.197 32.500 0.049 0.000 1.093 105 K HN 0.815 nan 8.250 nan 0.000 0.454 106 T N -1.338 113.290 114.554 0.122 0.000 2.944 106 T HA 0.219 4.579 4.350 0.016 0.000 0.284 106 T C 1.109 175.859 174.700 0.083 0.000 1.010 106 T CA -0.854 61.321 62.100 0.126 0.000 1.025 106 T CB 1.790 70.768 68.868 0.183 0.000 1.079 106 T HN 0.601 nan 8.240 nan 0.000 0.516 107 K N 0.166 120.610 120.400 0.073 0.000 2.057 107 K HA 0.001 4.330 4.320 0.016 0.000 0.206 107 K C 1.814 178.443 176.600 0.047 0.000 1.050 107 K CA 1.132 57.450 56.287 0.053 0.000 0.935 107 K CB 0.065 32.593 32.500 0.046 0.000 0.715 107 K HN 0.634 nan 8.250 nan 0.000 0.439 108 R N -1.119 119.415 120.500 0.057 0.000 2.517 108 R HA 0.190 4.540 4.340 0.016 0.000 0.265 108 R C 0.689 177.030 176.300 0.068 0.000 0.921 108 R CA -0.009 56.123 56.100 0.052 0.000 1.054 108 R CB 0.772 31.099 30.300 0.045 0.000 1.340 108 R HN -0.070 nan 8.270 nan 0.000 0.551 109 K N 0.776 121.241 120.400 0.108 0.000 2.414 109 K HA 0.334 4.664 4.320 0.016 0.000 0.204 109 K C 0.338 177.017 176.600 0.131 0.000 1.026 109 K CA 0.547 56.931 56.287 0.162 0.000 1.108 109 K CB 1.546 34.192 32.500 0.245 0.000 0.855 109 K HN 0.275 nan 8.250 nan 0.000 0.517 110 G N 2.948 111.760 108.800 0.020 0.000 2.587 110 G HA2 -0.252 3.718 3.960 0.016 0.000 0.212 110 G HA3 -0.252 3.718 3.960 0.016 0.000 0.212 110 G C -1.029 173.715 174.900 -0.259 0.000 1.327 110 G CA -0.480 44.533 45.100 -0.145 0.000 0.898 110 G HN 0.359 nan 8.290 nan 0.000 0.551 111 E N -1.165 118.753 120.200 -0.469 0.000 2.277 111 E HA 0.800 5.160 4.350 0.016 0.000 0.266 111 E C -1.261 174.876 176.600 -0.771 0.000 0.901 111 E CA -1.085 55.085 56.400 -0.383 0.000 0.782 111 E CB 1.962 31.580 29.700 -0.137 0.000 1.228 111 E HN 0.516 nan 8.360 nan 0.000 0.424 112 F N 0.062 120.084 119.950 0.121 0.000 2.603 112 F HA 0.483 5.019 4.527 0.016 0.000 0.317 112 F C 0.071 175.991 175.800 0.200 0.000 1.066 112 F CA -1.067 57.047 58.000 0.190 0.000 0.941 112 F CB 2.226 41.356 39.000 0.218 0.000 1.291 112 F HN 0.238 nan 8.300 nan 0.000 0.472 113 K N 1.163 121.805 120.400 0.403 0.000 2.156 113 K HA 0.933 5.263 4.320 0.016 0.000 0.250 113 K C -1.116 175.711 176.600 0.377 0.000 0.955 113 K CA -1.035 55.433 56.287 0.301 0.000 0.855 113 K CB 2.153 34.762 32.500 0.182 0.000 1.101 113 K HN 0.725 nan 8.250 nan 0.000 0.434 114 A N 1.114 124.140 122.820 0.343 0.000 2.574 114 A HA 0.269 4.599 4.320 0.016 0.000 0.297 114 A C -0.640 177.182 177.584 0.397 0.000 1.062 114 A CA -0.664 51.598 52.037 0.375 0.000 0.686 114 A CB 1.222 20.438 19.000 0.360 0.000 1.285 114 A HN 0.728 nan 8.150 nan 0.000 0.403 115 D N 0.516 121.131 120.400 0.358 0.000 2.249 115 D HA 0.087 4.737 4.640 0.016 0.000 0.205 115 D C 0.804 177.456 176.300 0.586 0.000 0.962 115 D CA 1.980 56.213 54.000 0.389 0.000 0.860 115 D CB 0.374 41.350 40.800 0.293 0.000 0.955 115 D HN 0.732 nan 8.370 nan 0.000 0.505 116 S N -1.065 114.918 115.700 0.471 0.000 2.596 116 S HA 0.635 5.115 4.470 0.016 0.000 0.270 116 S C -0.962 173.705 174.600 0.112 0.000 1.155 116 S CA -0.836 57.562 58.200 0.331 0.000 0.827 116 S CB 2.561 65.999 63.200 0.397 0.000 1.130 116 S HN -0.191 nan 8.310 nan 0.000 0.467 117 V N 1.523 121.383 119.914 -0.089 0.000 2.760 117 V HA 0.571 4.701 4.120 0.016 0.000 0.309 117 V C -1.010 175.090 176.094 0.010 0.000 1.077 117 V CA -0.644 61.586 62.300 -0.117 0.000 0.910 117 V CB 1.752 33.358 31.823 -0.361 0.000 1.008 117 V HN 0.934 nan 8.190 nan 0.000 0.424 118 I N 4.840 125.430 120.570 0.034 0.000 2.389 118 I HA 0.435 4.615 4.170 0.016 0.000 0.288 118 I C -0.733 175.379 176.117 -0.008 0.000 0.999 118 I CA -0.446 60.892 61.300 0.064 0.000 1.129 118 I CB 1.705 39.741 38.000 0.061 0.000 1.288 118 I HN 0.343 nan 8.210 nan 0.000 0.444 119 L N 6.234 127.449 121.223 -0.014 0.000 2.261 119 L HA 0.464 4.814 4.340 0.016 0.000 0.289 119 L C 0.812 177.643 176.870 -0.065 0.000 1.059 119 L CA -0.204 54.604 54.840 -0.054 0.000 0.816 119 L CB 0.973 43.011 42.059 -0.035 0.000 1.191 119 L HN 0.779 nan 8.230 nan 0.000 0.431 120 G N 3.969 112.710 108.800 -0.099 0.000 4.912 120 G HA2 0.299 4.269 3.960 0.016 0.000 0.307 120 G HA3 0.299 4.269 3.960 0.016 0.000 0.307 120 G C 0.816 175.640 174.900 -0.127 0.000 1.381 120 G CA -0.255 44.789 45.100 -0.094 0.000 1.057 120 G HN 0.792 nan 8.290 nan 0.000 0.593 121 I N -1.926 118.546 120.570 -0.163 0.000 3.684 121 I HA 0.400 4.580 4.170 0.016 0.000 0.304 121 I C 1.201 177.230 176.117 -0.147 0.000 1.278 121 I CA 0.223 61.394 61.300 -0.214 0.000 1.272 121 I CB -0.223 37.537 38.000 -0.400 0.000 1.029 121 I HN 0.326 nan 8.210 nan 0.000 0.458 122 G N 1.963 110.709 108.800 -0.090 0.000 2.641 122 G HA2 -0.189 3.781 3.960 0.016 0.000 0.254 122 G HA3 -0.189 3.781 3.960 0.016 0.000 0.254 122 G C -0.224 174.653 174.900 -0.039 0.000 1.315 122 G CA 0.557 45.626 45.100 -0.051 0.000 0.907 122 G HN 1.083 nan 8.290 nan 0.000 0.572 123 V N -3.949 115.964 119.914 -0.002 0.000 3.078 123 V HA 0.894 5.024 4.120 0.016 0.000 0.311 123 V C -0.270 175.903 176.094 0.131 0.000 1.138 123 V CA -1.198 61.132 62.300 0.050 0.000 1.007 123 V CB 2.018 33.905 31.823 0.106 0.000 1.045 123 V HN 0.941 nan 8.190 nan 0.000 0.432 124 K N 1.601 122.086 120.400 0.141 0.000 2.185 124 K HA 0.514 4.844 4.320 0.016 0.000 0.269 124 K C -0.328 176.367 176.600 0.158 0.000 0.987 124 K CA -0.701 55.657 56.287 0.118 0.000 0.865 124 K CB 2.142 34.659 32.500 0.029 0.000 1.090 124 K HN 0.772 nan 8.250 nan 0.000 0.450 125 R N 2.906 123.444 120.500 0.063 0.000 2.522 125 R HA 0.023 4.373 4.340 0.016 0.000 0.284 125 R C -0.345 175.790 176.300 -0.276 0.000 1.032 125 R CA 0.069 55.973 56.100 -0.326 0.000 1.049 125 R CB 0.496 30.579 30.300 -0.361 0.000 0.956 125 R HN 0.496 nan 8.270 nan 0.000 0.422 126 R N 3.440 123.740 120.500 -0.332 0.000 2.543 126 R HA 0.062 4.412 4.340 0.016 0.000 0.277 126 R C -0.334 175.870 176.300 -0.160 0.000 1.074 126 R CA 0.155 56.153 56.100 -0.170 0.000 1.076 126 R CB 0.713 30.940 30.300 -0.121 0.000 0.993 126 R HN 0.444 nan 8.270 nan 0.000 0.459 127 K N 2.200 122.543 120.400 -0.095 0.000 2.185 127 K HA 0.113 4.443 4.320 0.016 0.000 0.269 127 K C 0.417 177.004 176.600 -0.021 0.000 0.987 127 K CA -0.449 55.797 56.287 -0.068 0.000 0.865 127 K CB 1.415 33.879 32.500 -0.061 0.000 1.090 127 K HN 0.245 nan 8.250 nan 0.000 0.450 128 L N 2.364 123.594 121.223 0.012 0.000 2.209 128 L HA 0.185 4.535 4.340 0.016 0.000 0.207 128 L C 0.890 177.776 176.870 0.026 0.000 1.094 128 L CA 1.478 56.335 54.840 0.029 0.000 0.790 128 L CB -0.375 41.717 42.059 0.055 0.000 0.932 128 L HN 1.002 nan 8.230 nan 0.000 0.447 129 G N 0.386 109.204 108.800 0.029 0.000 2.273 129 G HA2 -0.214 3.755 3.960 0.016 0.000 0.280 129 G HA3 -0.214 3.755 3.960 0.016 0.000 0.280 129 G C 0.284 175.201 174.900 0.029 0.000 1.047 129 G CA 0.443 45.557 45.100 0.024 0.000 0.869 129 G HN 0.705 nan 8.290 nan 0.000 0.502 130 V N -2.556 117.383 119.914 0.042 0.000 2.607 130 V HA 0.721 4.851 4.120 0.016 0.000 0.289 130 V C -1.418 174.705 176.094 0.047 0.000 1.053 130 V CA -2.779 59.544 62.300 0.038 0.000 0.996 130 V CB 1.387 33.233 31.823 0.038 0.000 0.995 130 V HN 0.069 nan 8.190 nan 0.000 0.476 131 P HA 0.310 nan 4.420 nan 0.000 0.264 131 P C 1.013 178.364 177.300 0.085 0.000 1.193 131 P CA 1.804 64.933 63.100 0.049 0.000 0.763 131 P CB 0.735 32.459 31.700 0.039 0.000 0.810 132 G N 2.632 111.489 108.800 0.094 0.000 2.234 132 G HA2 -0.305 3.665 3.960 0.016 0.000 0.235 132 G HA3 -0.305 3.665 3.960 0.016 0.000 0.235 132 G C 1.179 176.201 174.900 0.203 0.000 0.997 132 G CA 0.424 45.635 45.100 0.184 0.000 0.623 132 G HN 0.540 nan 8.290 nan 0.000 0.514 133 E N 0.431 120.709 120.200 0.131 0.000 2.033 133 E HA -0.212 4.148 4.350 0.016 0.000 0.199 133 E C 2.345 179.010 176.600 0.109 0.000 1.011 133 E CA 1.947 58.422 56.400 0.126 0.000 0.815 133 E CB -0.227 29.543 29.700 0.117 0.000 0.755 133 E HN 0.711 nan 8.360 nan 0.000 0.451 134 Q N 0.011 119.847 119.800 0.060 0.000 2.119 134 Q HA -0.203 4.147 4.340 0.016 0.000 0.201 134 Q C 2.231 178.204 176.000 -0.046 0.000 0.972 134 Q CA 1.445 57.264 55.803 0.027 0.000 0.847 134 Q CB -0.137 28.602 28.738 0.002 0.000 0.903 134 Q HN 0.416 nan 8.270 nan 0.000 0.433 135 E N 0.244 120.359 120.200 -0.141 0.000 2.085 135 E HA -0.186 4.174 4.350 0.016 0.000 0.194 135 E C 0.777 177.080 176.600 -0.496 0.000 0.994 135 E CA 0.991 57.164 56.400 -0.378 0.000 0.801 135 E CB 0.068 29.408 29.700 -0.599 0.000 0.743 135 E HN 0.294 nan 8.360 nan 0.000 0.453 136 F N 0.464 120.409 119.950 -0.009 0.000 2.693 136 F HA 0.358 4.895 4.527 0.016 0.000 0.303 136 F C 0.595 176.371 175.800 -0.039 0.000 1.097 136 F CA -0.034 57.952 58.000 -0.024 0.000 1.330 136 F CB 0.170 39.148 39.000 -0.036 0.000 1.067 136 F HN -0.053 nan 8.300 nan 0.000 0.565 137 A N 0.228 123.100 122.820 0.087 0.000 2.524 137 A HA 0.419 4.749 4.320 0.016 0.000 0.250 137 A C 1.596 179.211 177.584 0.051 0.000 1.078 137 A CA 0.775 52.850 52.037 0.064 0.000 0.761 137 A CB -0.714 18.360 19.000 0.124 0.000 1.012 137 A HN 0.929 nan 8.150 nan 0.000 0.500 138 G N 2.407 111.225 108.800 0.029 0.000 2.205 138 G HA2 -0.279 3.691 3.960 0.016 0.000 0.261 138 G HA3 -0.279 3.691 3.960 0.016 0.000 0.261 138 G C 0.632 175.564 174.900 0.054 0.000 0.980 138 G CA 0.663 45.784 45.100 0.035 0.000 0.632 138 G HN 0.905 nan 8.290 nan 0.000 0.533 139 R N -0.385 120.172 120.500 0.094 0.000 2.700 139 R HA 0.495 4.845 4.340 0.016 0.000 0.399 139 R C 1.466 177.859 176.300 0.156 0.000 1.115 139 R CA 0.490 56.678 56.100 0.146 0.000 1.058 139 R CB 0.713 31.152 30.300 0.231 0.000 1.389 139 R HN 1.092 nan 8.270 nan 0.000 0.582 140 G N 0.719 109.579 108.800 0.101 0.000 2.624 140 G HA2 -0.145 3.825 3.960 0.016 0.000 0.190 140 G HA3 -0.145 3.825 3.960 0.016 0.000 0.190 140 G C 0.054 174.876 174.900 -0.129 0.000 1.008 140 G CA -0.734 44.408 45.100 0.071 0.000 0.731 140 G HN 0.142 nan 8.290 nan 0.000 0.478 141 I N 2.062 122.539 120.570 -0.154 0.000 2.392 141 I HA 0.622 4.802 4.170 0.016 0.000 0.295 141 I C 0.109 175.918 176.117 -0.514 0.000 0.985 141 I CA -0.567 60.516 61.300 -0.362 0.000 1.221 141 I CB 1.813 39.662 38.000 -0.252 0.000 1.366 141 I HN 0.161 nan 8.210 nan 0.000 0.467 142 S N 4.364 119.578 115.700 -0.811 0.000 2.570 142 S HA 0.499 4.979 4.470 0.016 0.000 0.286 142 S C -0.551 173.637 174.600 -0.687 0.000 1.099 142 S CA -0.408 57.376 58.200 -0.694 0.000 0.913 142 S CB 1.020 63.709 63.200 -0.851 0.000 1.085 142 S HN 0.446 nan 8.310 nan 0.000 0.480 143 Y N 1.237 121.513 120.300 -0.040 0.000 2.584 143 Y HA 0.438 4.998 4.550 0.016 0.000 0.254 143 Y C 0.576 176.568 175.900 0.153 0.000 1.177 143 Y CA -0.553 57.575 58.100 0.047 0.000 1.216 143 Y CB 0.801 39.288 38.460 0.044 0.000 1.172 143 Y HN 0.588 nan 8.280 nan 0.000 0.529 144 C N -0.124 119.339 119.300 0.272 0.000 2.919 144 C HA 0.379 4.849 4.460 0.016 0.000 0.337 144 C C 1.330 176.519 174.990 0.333 0.000 1.039 144 C CA -0.335 58.853 59.018 0.284 0.000 1.373 144 C CB -0.579 27.296 27.740 0.225 0.000 1.843 144 C HN 0.457 nan 8.230 nan 0.000 0.493 145 S N 1.996 117.880 115.700 0.307 0.000 2.368 145 S HA -0.168 4.312 4.470 0.016 0.000 0.225 145 S C 2.016 176.650 174.600 0.057 0.000 1.030 145 S CA 1.987 60.252 58.200 0.108 0.000 0.999 145 S CB -0.128 63.011 63.200 -0.103 0.000 0.844 145 S HN 1.100 nan 8.310 nan 0.000 0.459 146 V N 0.708 120.676 119.914 0.089 0.000 2.407 146 V HA -0.093 4.037 4.120 0.016 0.000 0.248 146 V C 2.331 178.476 176.094 0.085 0.000 1.055 146 V CA 1.529 63.878 62.300 0.082 0.000 1.049 146 V CB -1.541 30.346 31.823 0.106 0.000 0.662 146 V HN 0.422 nan 8.190 nan 0.000 0.455 147 A N 0.380 123.267 122.820 0.112 0.000 1.872 147 A HA -0.135 4.194 4.320 0.016 0.000 0.214 147 A C 1.933 179.589 177.584 0.121 0.000 1.187 147 A CA 1.853 53.953 52.037 0.106 0.000 0.614 147 A CB -0.592 18.477 19.000 0.114 0.000 0.826 147 A HN 0.582 nan 8.150 nan 0.000 0.442 148 D N -0.788 119.742 120.400 0.217 0.000 2.379 148 D HA 0.308 4.957 4.640 0.016 0.000 0.208 148 D C 1.930 178.425 176.300 0.324 0.000 1.065 148 D CA 0.785 54.966 54.000 0.302 0.000 0.848 148 D CB 0.075 41.127 40.800 0.420 0.000 0.949 148 D HN 0.365 nan 8.370 nan 0.000 0.509 149 A N 2.144 125.014 122.820 0.083 0.000 1.917 149 A HA -0.152 4.177 4.320 0.016 0.000 0.219 149 A C -0.327 176.961 177.584 -0.493 0.000 1.182 149 A CA 1.349 53.283 52.037 -0.172 0.000 0.633 149 A CB -1.460 17.396 19.000 -0.240 0.000 0.819 149 A HN 0.159 nan 8.150 nan 0.000 0.448 150 P HA -0.071 nan 4.420 nan 0.000 0.228 150 P C 0.905 177.991 177.300 -0.357 0.000 1.151 150 P CA 0.712 63.265 63.100 -0.912 0.000 0.770 150 P CB -0.100 31.353 31.700 -0.411 0.000 0.786 151 L N -3.178 117.950 121.223 -0.158 0.000 2.591 151 L HA 0.097 4.447 4.340 0.016 0.000 0.228 151 L C 0.706 177.301 176.870 -0.459 0.000 1.133 151 L CA 0.436 55.136 54.840 -0.233 0.000 0.880 151 L CB -0.393 41.536 42.059 -0.217 0.000 1.033 151 L HN -0.077 nan 8.230 nan 0.000 0.450 152 F N -0.083 119.836 119.950 -0.053 0.000 2.855 152 F HA 0.237 4.774 4.527 0.016 0.000 0.317 152 F C 0.994 176.824 175.800 0.051 0.000 1.169 152 F CA -0.716 57.300 58.000 0.027 0.000 1.299 152 F CB 0.135 39.197 39.000 0.103 0.000 0.962 152 F HN -0.163 nan 8.300 nan 0.000 0.506 153 K N 1.294 121.767 120.400 0.121 0.000 2.451 153 K HA -0.008 4.321 4.320 0.016 0.000 0.280 153 K C 0.584 177.257 176.600 0.121 0.000 1.020 153 K CA 0.371 56.776 56.287 0.197 0.000 1.008 153 K CB 0.173 32.793 32.500 0.200 0.000 0.917 153 K HN 0.244 nan 8.250 nan 0.000 0.478 154 N N 2.043 120.814 118.700 0.119 0.000 2.725 154 N HA -0.190 4.560 4.740 0.016 0.000 0.249 154 N C -1.051 174.509 175.510 0.083 0.000 1.103 154 N CA 0.949 54.044 53.050 0.077 0.000 0.707 154 N CB -0.547 37.969 38.487 0.049 0.000 1.043 154 N HN 0.577 nan 8.380 nan 0.000 0.553 155 R N -0.650 119.928 120.500 0.130 0.000 2.939 155 R HA 0.674 5.024 4.340 0.016 0.000 0.254 155 R C -0.025 176.373 176.300 0.162 0.000 1.123 155 R CA -0.828 55.369 56.100 0.161 0.000 1.020 155 R CB 1.059 31.512 30.300 0.254 0.000 1.206 155 R HN -0.093 nan 8.270 nan 0.000 0.491 156 V N 1.691 121.703 119.914 0.163 0.000 2.435 156 V HA 0.548 4.677 4.120 0.016 0.000 0.290 156 V C 0.052 176.243 176.094 0.163 0.000 1.030 156 V CA -0.641 61.739 62.300 0.132 0.000 0.881 156 V CB 1.599 33.502 31.823 0.134 0.000 0.983 156 V HN 0.596 nan 8.190 nan 0.000 0.445 157 V N 1.663 121.653 119.914 0.127 0.000 3.130 157 V HA 1.067 5.197 4.120 0.016 0.000 0.310 157 V C -0.378 175.826 176.094 0.183 0.000 1.158 157 V CA -0.877 61.492 62.300 0.116 0.000 1.029 157 V CB 1.942 33.783 31.823 0.029 0.000 1.057 157 V HN 1.140 nan 8.190 nan 0.000 0.436 158 A N 1.592 124.518 122.820 0.177 0.000 2.365 158 A HA 0.928 5.257 4.320 0.016 0.000 0.318 158 A C -0.950 176.732 177.584 0.164 0.000 1.091 158 A CA -0.751 51.407 52.037 0.202 0.000 0.763 158 A CB 1.991 21.078 19.000 0.144 0.000 1.248 158 A HN 1.459 nan 8.150 nan 0.000 0.442 159 V N 2.963 122.962 119.914 0.142 0.000 2.448 159 V HA 0.420 4.550 4.120 0.016 0.000 0.295 159 V C -0.491 175.672 176.094 0.115 0.000 1.025 159 V CA -0.198 62.175 62.300 0.121 0.000 0.859 159 V CB 1.433 33.283 31.823 0.045 0.000 0.988 159 V HN 0.730 nan 8.190 nan 0.000 0.431 160 I N 4.241 124.875 120.570 0.108 0.000 2.339 160 I HA 0.856 5.035 4.170 0.016 0.000 0.290 160 I C 0.614 176.802 176.117 0.119 0.000 0.994 160 I CA 0.004 61.372 61.300 0.113 0.000 1.191 160 I CB 1.586 39.639 38.000 0.088 0.000 1.343 160 I HN 0.858 nan 8.210 nan 0.000 0.458 161 G N 3.371 112.265 108.800 0.157 0.000 2.347 161 G HA2 0.313 4.283 3.960 0.016 0.000 0.321 161 G HA3 0.313 4.283 3.960 0.016 0.000 0.321 161 G C -0.231 174.644 174.900 -0.040 0.000 1.412 161 G CA -0.201 44.970 45.100 0.118 0.000 0.990 161 G HN 0.783 nan 8.290 nan 0.000 0.637 162 G N -1.051 107.571 108.800 -0.296 0.000 3.581 162 G HA2 0.648 4.618 3.960 0.016 0.000 0.248 162 G HA3 0.648 4.618 3.960 0.016 0.000 0.248 162 G C 0.679 175.448 174.900 -0.218 0.000 1.037 162 G CA 1.241 45.980 45.100 -0.602 0.000 0.902 162 G HN 1.392 nan 8.290 nan 0.000 0.512 163 G N 0.048 108.790 108.800 -0.098 0.000 2.531 163 G HA2 0.392 4.362 3.960 0.016 0.000 0.281 163 G HA3 0.392 4.362 3.960 0.016 0.000 0.281 163 G C 0.358 175.265 174.900 0.010 0.000 1.382 163 G CA -0.076 45.014 45.100 -0.017 0.000 1.045 163 G HN -0.086 nan 8.290 nan 0.000 0.533 164 D N -0.638 119.797 120.400 0.059 0.000 2.144 164 D HA -0.119 4.531 4.640 0.016 0.000 0.199 164 D C 2.545 178.976 176.300 0.218 0.000 0.984 164 D CA 1.529 55.639 54.000 0.184 0.000 0.834 164 D CB -0.126 40.741 40.800 0.111 0.000 0.955 164 D HN 0.228 nan 8.370 nan 0.000 0.465 165 S N -0.377 115.413 115.700 0.150 0.000 2.368 165 S HA -0.112 4.367 4.470 0.016 0.000 0.225 165 S C 1.959 176.606 174.600 0.078 0.000 1.030 165 S CA 1.360 59.645 58.200 0.142 0.000 0.999 165 S CB -0.083 63.228 63.200 0.185 0.000 0.844 165 S HN 0.273 nan 8.310 nan 0.000 0.459 166 A N 1.426 124.268 122.820 0.036 0.000 1.897 166 A HA 0.125 4.454 4.320 0.016 0.000 0.215 166 A C 2.126 179.652 177.584 -0.097 0.000 1.181 166 A CA 0.925 52.949 52.037 -0.022 0.000 0.620 166 A CB -0.602 18.369 19.000 -0.049 0.000 0.821 166 A HN 0.501 nan 8.150 nan 0.000 0.443 167 L N -0.314 120.834 121.223 -0.125 0.000 2.056 167 L HA -0.137 4.212 4.340 0.016 0.000 0.207 167 L C 2.461 179.242 176.870 -0.148 0.000 1.078 167 L CA 2.300 57.032 54.840 -0.179 0.000 0.749 167 L CB -1.222 40.759 42.059 -0.130 0.000 0.901 167 L HN 0.646 nan 8.230 nan 0.000 0.433 168 E N -0.484 119.642 120.200 -0.123 0.000 2.150 168 E HA -0.150 4.210 4.350 0.016 0.000 0.193 168 E C 2.120 178.645 176.600 -0.125 0.000 0.985 168 E CA 0.982 57.260 56.400 -0.204 0.000 0.814 168 E CB -0.052 29.541 29.700 -0.179 0.000 0.752 168 E HN 0.451 nan 8.360 nan 0.000 0.466 169 G N 0.750 109.500 108.800 -0.082 0.000 2.421 169 G HA2 -0.293 3.677 3.960 0.016 0.000 0.216 169 G HA3 -0.293 3.677 3.960 0.016 0.000 0.216 169 G C 1.650 176.454 174.900 -0.161 0.000 1.171 169 G CA 0.906 45.942 45.100 -0.106 0.000 0.775 169 G HN 0.406 nan 8.290 nan 0.000 0.543 170 A N 0.603 123.343 122.820 -0.133 0.000 1.933 170 A HA -0.003 4.327 4.320 0.016 0.000 0.218 170 A C 2.172 179.695 177.584 -0.100 0.000 1.175 170 A CA 2.225 54.194 52.037 -0.114 0.000 0.628 170 A CB -0.385 18.570 19.000 -0.075 0.000 0.814 170 A HN 0.401 nan 8.150 nan 0.000 0.444 171 E N 0.447 120.580 120.200 -0.112 0.000 2.051 171 E HA -0.149 4.211 4.350 0.016 0.000 0.192 171 E C 1.691 178.238 176.600 -0.089 0.000 0.991 171 E CA 1.657 57.992 56.400 -0.109 0.000 0.799 171 E CB -0.389 29.217 29.700 -0.158 0.000 0.748 171 E HN 0.645 nan 8.360 nan 0.000 0.449 172 I N -0.017 120.504 120.570 -0.081 0.000 2.252 172 I HA -0.235 3.945 4.170 0.016 0.000 0.245 172 I C 2.297 178.442 176.117 0.045 0.000 1.102 172 I CA 0.768 62.059 61.300 -0.015 0.000 1.385 172 I CB -0.254 37.750 38.000 0.007 0.000 1.064 172 I HN 0.116 nan 8.210 nan 0.000 0.414 173 L N 0.635 121.824 121.223 -0.056 0.000 2.131 173 L HA -0.205 4.145 4.340 0.016 0.000 0.210 173 L C 2.756 179.632 176.870 0.011 0.000 1.092 173 L CA 1.591 56.401 54.840 -0.051 0.000 0.759 173 L CB -0.651 41.251 42.059 -0.263 0.000 0.903 173 L HN 0.375 nan 8.230 nan 0.000 0.435 174 S N -1.960 113.718 115.700 -0.037 0.000 2.442 174 S HA -0.139 4.341 4.470 0.016 0.000 0.236 174 S C 1.914 176.481 174.600 -0.055 0.000 1.007 174 S CA 1.319 59.492 58.200 -0.045 0.000 0.965 174 S CB -0.305 62.859 63.200 -0.060 0.000 0.773 174 S HN 0.335 nan 8.310 nan 0.000 0.504 175 S N -0.065 115.587 115.700 -0.080 0.000 2.527 175 S HA 0.252 4.732 4.470 0.016 0.000 0.222 175 S C 0.771 175.192 174.600 -0.298 0.000 0.985 175 S CA 0.249 58.326 58.200 -0.205 0.000 0.921 175 S CB -0.236 62.783 63.200 -0.301 0.000 0.772 175 S HN 0.706 nan 8.310 nan 0.000 0.529 176 Y N 0.954 121.236 120.300 -0.029 0.000 2.576 176 Y HA 0.340 4.900 4.550 0.016 0.000 0.282 176 Y C 1.338 177.245 175.900 0.013 0.000 1.139 176 Y CA -0.165 57.935 58.100 -0.001 0.000 1.265 176 Y CB -0.294 38.178 38.460 0.021 0.000 1.376 176 Y HN 0.007 nan 8.280 nan 0.000 0.511 177 S N 0.252 116.063 115.700 0.185 0.000 2.592 177 S HA 0.061 4.541 4.470 0.016 0.000 0.271 177 S C 1.171 175.800 174.600 0.049 0.000 1.326 177 S CA 0.063 58.335 58.200 0.120 0.000 1.024 177 S CB 1.352 64.608 63.200 0.093 0.000 0.921 177 S HN 0.268 nan 8.310 nan 0.000 0.527 178 T N 1.671 116.251 114.554 0.044 0.000 2.777 178 T HA -0.015 4.345 4.350 0.016 0.000 0.266 178 T C 0.695 175.374 174.700 -0.035 0.000 1.040 178 T CA 1.216 63.320 62.100 0.007 0.000 1.141 178 T CB -0.072 68.806 68.868 0.017 0.000 0.868 178 T HN 0.508 nan 8.240 nan 0.000 0.444 179 K N 0.394 120.762 120.400 -0.053 0.000 2.542 179 K HA 0.525 4.855 4.320 0.016 0.000 0.259 179 K C -2.232 174.270 176.600 -0.164 0.000 0.932 179 K CA -0.553 55.643 56.287 -0.151 0.000 0.820 179 K CB 2.322 34.683 32.500 -0.231 0.000 1.345 179 K HN -0.157 nan 8.250 nan 0.000 0.432 180 V N 4.144 123.935 119.914 -0.206 0.000 2.483 180 V HA 0.382 4.512 4.120 0.016 0.000 0.297 180 V C -1.387 174.625 176.094 -0.136 0.000 1.027 180 V CA -0.793 61.435 62.300 -0.120 0.000 0.855 180 V CB 1.135 32.922 31.823 -0.060 0.000 0.995 180 V HN 0.632 nan 8.190 nan 0.000 0.424 181 Y N 4.750 125.086 120.300 0.061 0.000 2.341 181 Y HA 0.583 5.142 4.550 0.016 0.000 0.340 181 Y C -0.060 175.907 175.900 0.112 0.000 0.997 181 Y CA -0.711 57.446 58.100 0.095 0.000 1.149 181 Y CB 1.605 40.110 38.460 0.075 0.000 1.171 181 Y HN 0.514 nan 8.280 nan 0.000 0.494 182 L N 6.164 127.581 121.223 0.323 0.000 2.277 182 L HA 0.551 4.900 4.340 0.016 0.000 0.284 182 L C -1.023 176.013 176.870 0.276 0.000 1.028 182 L CA -0.596 54.386 54.840 0.238 0.000 0.835 182 L CB -0.035 42.126 42.059 0.170 0.000 1.215 182 L HN 0.479 nan 8.230 nan 0.000 0.425 183 I N 5.037 125.742 120.570 0.225 0.000 2.336 183 I HA 0.379 4.559 4.170 0.016 0.000 0.292 183 I C -0.888 175.386 176.117 0.261 0.000 0.991 183 I CA -0.580 60.842 61.300 0.203 0.000 1.227 183 I CB 1.255 39.331 38.000 0.126 0.000 1.366 183 I HN 0.619 nan 8.210 nan 0.000 0.466 184 H N 5.123 124.243 119.070 0.083 0.000 2.947 184 H HA 0.320 4.886 4.556 0.017 0.000 0.354 184 H C 0.362 175.666 175.328 -0.039 0.000 1.085 184 H CA -1.166 54.908 56.048 0.044 0.000 1.253 184 H CB 1.467 31.277 29.762 0.079 0.000 1.757 184 H HN 0.587 nan 8.280 nan 0.000 0.523 185 R N 2.276 122.549 120.500 -0.379 0.000 2.237 185 R HA 0.054 4.404 4.340 0.016 0.000 0.219 185 R C 0.147 176.204 176.300 -0.404 0.000 1.080 185 R CA 0.491 56.397 56.100 -0.324 0.000 0.995 185 R CB 0.134 30.302 30.300 -0.221 0.000 0.875 185 R HN 0.110 nan 8.270 nan 0.000 0.462 186 R N 0.907 120.975 120.500 -0.720 0.000 2.549 186 R HA 0.063 4.413 4.340 0.016 0.000 0.259 186 R C 0.388 176.522 176.300 -0.277 0.000 1.095 186 R CA -0.382 55.466 56.100 -0.420 0.000 1.148 186 R CB 0.662 30.749 30.300 -0.355 0.000 1.181 186 R HN 0.017 nan 8.270 nan 0.000 0.571 187 D N -1.365 118.930 120.400 -0.175 0.000 2.234 187 D HA -0.037 4.613 4.640 0.016 0.000 0.205 187 D C -0.137 176.051 176.300 -0.186 0.000 0.962 187 D CA 1.049 54.963 54.000 -0.142 0.000 0.855 187 D CB 0.380 41.130 40.800 -0.083 0.000 0.951 187 D HN 0.595 nan 8.370 nan 0.000 0.500 188 T N -3.904 110.537 114.554 -0.188 0.000 2.804 188 T HA 0.543 4.903 4.350 0.016 0.000 0.290 188 T C -0.400 174.153 174.700 -0.246 0.000 1.099 188 T CA -0.967 60.992 62.100 -0.235 0.000 1.011 188 T CB 0.857 69.691 68.868 -0.057 0.000 1.291 188 T HN -0.149 nan 8.240 nan 0.000 0.523 189 F N 1.051 121.019 119.950 0.031 0.000 2.440 189 F HA 0.541 5.078 4.527 0.016 0.000 0.328 189 F C 1.645 177.427 175.800 -0.029 0.000 1.070 189 F CA -1.270 56.690 58.000 -0.067 0.000 1.011 189 F CB 1.779 40.673 39.000 -0.176 0.000 1.226 189 F HN 0.788 nan 8.300 nan 0.000 0.491 190 K N 0.468 120.957 120.400 0.150 0.000 2.358 190 K HA 0.593 4.923 4.320 0.016 0.000 0.197 190 K C 0.274 176.898 176.600 0.041 0.000 1.025 190 K CA -0.048 56.292 56.287 0.089 0.000 1.104 190 K CB 0.315 32.867 32.500 0.087 0.000 0.855 190 K HN 0.487 nan 8.250 nan 0.000 0.531 191 A N 1.891 124.731 122.820 0.034 0.000 2.386 191 A HA 0.105 4.435 4.320 0.016 0.000 0.248 191 A C -0.209 177.330 177.584 -0.074 0.000 1.082 191 A CA -0.401 51.614 52.037 -0.037 0.000 0.789 191 A CB 0.151 19.134 19.000 -0.029 0.000 1.025 191 A HN 0.400 nan 8.150 nan 0.000 0.490 192 Q N 1.084 120.746 119.800 -0.230 0.000 2.352 192 Q HA -0.058 4.291 4.340 0.016 0.000 0.326 192 Q C -1.464 174.480 176.000 -0.093 0.000 1.135 192 Q CA -0.422 55.235 55.803 -0.243 0.000 1.000 192 Q CB 0.002 28.422 28.738 -0.529 0.000 1.237 192 Q HN 0.508 nan 8.270 nan 0.000 0.409 193 P HA -0.213 nan 4.420 nan 0.000 0.216 193 P C 1.075 178.422 177.300 0.079 0.000 1.153 193 P CA 1.017 64.140 63.100 0.037 0.000 0.858 193 P CB 0.065 31.782 31.700 0.028 0.000 0.789 194 I N -2.050 118.572 120.570 0.086 0.000 2.286 194 I HA -0.261 3.919 4.170 0.016 0.000 0.248 194 I C 1.921 178.185 176.117 0.245 0.000 1.115 194 I CA 1.671 63.061 61.300 0.150 0.000 1.392 194 I CB -0.726 37.372 38.000 0.164 0.000 1.065 194 I HN -0.133 nan 8.210 nan 0.000 0.418 195 Y N 0.137 120.428 120.300 -0.014 0.000 2.181 195 Y HA -0.164 4.395 4.550 0.016 0.000 0.288 195 Y C 2.644 178.519 175.900 -0.041 0.000 1.146 195 Y CA 1.511 59.588 58.100 -0.038 0.000 1.164 195 Y CB -1.378 37.045 38.460 -0.061 0.000 0.982 195 Y HN 0.042 nan 8.280 nan 0.000 0.515 196 V N -0.097 119.908 119.914 0.151 0.000 2.307 196 V HA -0.212 3.918 4.120 0.016 0.000 0.245 196 V C 2.282 178.482 176.094 0.177 0.000 1.045 196 V CA 1.904 64.274 62.300 0.115 0.000 1.024 196 V CB -0.499 31.422 31.823 0.163 0.000 0.651 196 V HN 0.254 nan 8.190 nan 0.000 0.449 197 E N 0.415 120.700 120.200 0.142 0.000 2.077 197 E HA -0.163 4.197 4.350 0.016 0.000 0.193 197 E C 2.347 178.992 176.600 0.075 0.000 0.989 197 E CA 1.873 58.340 56.400 0.111 0.000 0.800 197 E CB -0.766 28.984 29.700 0.084 0.000 0.746 197 E HN 0.616 nan 8.360 nan 0.000 0.452 198 T N 1.320 115.909 114.554 0.059 0.000 2.708 198 T HA -0.098 4.262 4.350 0.016 0.000 0.266 198 T C 2.176 176.880 174.700 0.006 0.000 1.037 198 T CA 1.441 63.550 62.100 0.014 0.000 1.146 198 T CB -0.309 68.547 68.868 -0.019 0.000 0.865 198 T HN -0.020 nan 8.240 nan 0.000 0.435 199 V N 1.612 121.546 119.914 0.033 0.000 2.427 199 V HA -0.145 3.985 4.120 0.016 0.000 0.248 199 V C 2.485 178.612 176.094 0.055 0.000 1.051 199 V CA 1.469 63.800 62.300 0.052 0.000 1.048 199 V CB -0.598 31.280 31.823 0.091 0.000 0.666 199 V HN 0.444 nan 8.190 nan 0.000 0.456 200 K N 0.537 120.997 120.400 0.099 0.000 2.074 200 K HA -0.236 4.094 4.320 0.016 0.000 0.209 200 K C 2.034 178.549 176.600 -0.143 0.000 1.048 200 K CA 1.622 57.856 56.287 -0.088 0.000 0.926 200 K CB -0.113 32.417 32.500 0.050 0.000 0.713 200 K HN 0.409 nan 8.250 nan 0.000 0.444 201 K N 0.569 120.931 120.400 -0.064 0.000 2.504 201 K HA -0.007 4.323 4.320 0.016 0.000 0.195 201 K C -0.019 176.535 176.600 -0.076 0.000 1.036 201 K CA 0.397 56.645 56.287 -0.066 0.000 0.984 201 K CB 0.217 32.694 32.500 -0.038 0.000 0.788 201 K HN -0.010 nan 8.250 nan 0.000 0.488 202 K N 1.937 122.287 120.400 -0.083 0.000 2.349 202 K HA 0.051 4.381 4.320 0.016 0.000 0.288 202 K C -1.605 174.936 176.600 -0.098 0.000 1.058 202 K CA -1.545 54.694 56.287 -0.080 0.000 0.953 202 K CB 0.888 33.347 32.500 -0.069 0.000 0.997 202 K HN -0.055 nan 8.250 nan 0.000 0.477 203 P HA -0.110 nan 4.420 nan 0.000 0.225 203 P C 0.333 177.578 177.300 -0.091 0.000 1.156 203 P CA 1.002 64.050 63.100 -0.086 0.000 0.787 203 P CB 0.318 31.977 31.700 -0.067 0.000 0.802 204 N N -0.071 118.576 118.700 -0.088 0.000 2.268 204 N HA 0.053 4.803 4.740 0.016 0.000 0.204 204 N C -0.335 175.106 175.510 -0.115 0.000 1.124 204 N CA -0.205 52.786 53.050 -0.098 0.000 0.838 204 N CB -0.211 38.228 38.487 -0.081 0.000 0.994 204 N HN -0.039 nan 8.380 nan 0.000 0.489 205 V N 0.786 120.638 119.914 -0.103 0.000 2.384 205 V HA 0.288 4.417 4.120 0.016 0.000 0.287 205 V C -0.251 175.797 176.094 -0.076 0.000 1.020 205 V CA -0.884 61.377 62.300 -0.066 0.000 0.850 205 V CB 1.736 33.556 31.823 -0.005 0.000 0.987 205 V HN 0.221 nan 8.190 nan 0.000 0.436 206 E N 4.336 124.529 120.200 -0.011 0.000 2.145 206 E HA 0.439 4.799 4.350 0.016 0.000 0.270 206 E C -1.301 175.508 176.600 0.347 0.000 0.906 206 E CA -0.700 55.741 56.400 0.069 0.000 0.761 206 E CB 0.924 30.651 29.700 0.044 0.000 1.116 206 E HN 0.437 nan 8.360 nan 0.000 0.408 207 F N 3.362 123.401 119.950 0.148 0.000 2.456 207 F HA 0.186 4.723 4.527 0.016 0.000 0.358 207 F C 0.343 176.257 175.800 0.190 0.000 1.095 207 F CA -0.929 57.203 58.000 0.221 0.000 1.216 207 F CB 1.372 40.520 39.000 0.247 0.000 1.125 207 F HN 0.196 nan 8.300 nan 0.000 0.549 208 V N 6.381 126.516 119.914 0.368 0.000 2.313 208 V HA 0.252 4.382 4.120 0.016 0.000 0.262 208 V C 0.204 176.378 176.094 0.134 0.000 1.011 208 V CA -0.426 62.004 62.300 0.217 0.000 0.858 208 V CB 0.392 32.324 31.823 0.182 0.000 1.104 208 V HN 0.542 nan 8.190 nan 0.000 0.456 209 L N 1.968 123.237 121.223 0.078 0.000 2.469 209 L HA 0.505 4.855 4.340 0.016 0.000 0.253 209 L C 1.141 177.978 176.870 -0.055 0.000 1.143 209 L CA -0.490 54.318 54.840 -0.054 0.000 0.804 209 L CB 0.348 42.318 42.059 -0.149 0.000 1.214 209 L HN 0.559 nan 8.230 nan 0.000 0.476 210 N N 0.046 118.675 118.700 -0.118 0.000 2.721 210 N HA -0.171 4.579 4.740 0.016 0.000 0.249 210 N C -0.865 174.604 175.510 -0.069 0.000 1.072 210 N CA 0.795 53.784 53.050 -0.102 0.000 0.710 210 N CB -0.881 37.564 38.487 -0.069 0.000 0.993 210 N HN 0.515 nan 8.380 nan 0.000 0.547 211 S N -0.820 114.842 115.700 -0.063 0.000 2.599 211 S HA 0.798 5.277 4.470 0.016 0.000 0.294 211 S C 0.045 174.626 174.600 -0.033 0.000 1.094 211 S CA -0.662 57.518 58.200 -0.033 0.000 0.931 211 S CB 3.198 66.397 63.200 -0.002 0.000 1.093 211 S HN 0.246 nan 8.310 nan 0.000 0.488 212 V N -0.847 119.053 119.914 -0.024 0.000 2.962 212 V HA 0.810 4.940 4.120 0.016 0.000 0.313 212 V C -0.905 175.183 176.094 -0.010 0.000 1.099 212 V CA -0.828 61.463 62.300 -0.016 0.000 0.971 212 V CB 1.576 33.386 31.823 -0.022 0.000 1.028 212 V HN 0.546 nan 8.190 nan 0.000 0.430 213 V N 3.958 123.871 119.914 -0.001 0.000 2.385 213 V HA 0.363 4.493 4.120 0.016 0.000 0.269 213 V C 1.144 177.236 176.094 -0.003 0.000 1.043 213 V CA -0.189 62.107 62.300 -0.006 0.000 0.906 213 V CB 0.858 32.681 31.823 -0.000 0.000 0.995 213 V HN 1.011 nan 8.190 nan 0.000 0.467 214 K N 2.918 123.313 120.400 -0.009 0.000 2.186 214 K HA 0.143 4.472 4.320 0.016 0.000 0.202 214 K C 0.620 177.223 176.600 0.005 0.000 1.052 214 K CA 0.721 57.006 56.287 -0.003 0.000 0.965 214 K CB 0.550 33.046 32.500 -0.007 0.000 0.746 214 K HN 0.767 nan 8.250 nan 0.000 0.457 215 E N -0.101 120.100 120.200 0.002 0.000 2.388 215 E HA 0.278 4.637 4.350 0.016 0.000 0.280 215 E C -1.707 174.896 176.600 0.004 0.000 1.019 215 E CA -0.483 55.927 56.400 0.016 0.000 0.806 215 E CB 1.544 31.255 29.700 0.018 0.000 1.246 215 E HN -0.072 nan 8.360 nan 0.000 0.443 216 I N 3.300 123.889 120.570 0.031 0.000 2.382 216 I HA 0.385 4.565 4.170 0.016 0.000 0.286 216 I C -0.449 175.665 176.117 -0.005 0.000 1.002 216 I CA -0.529 60.762 61.300 -0.014 0.000 1.135 216 I CB 1.376 39.386 38.000 0.017 0.000 1.288 216 I HN 0.267 nan 8.210 nan 0.000 0.448 217 K N 4.311 124.631 120.400 -0.134 0.000 2.350 217 K HA 0.937 5.267 4.320 0.016 0.000 0.241 217 K C -0.232 176.130 176.600 -0.397 0.000 0.994 217 K CA -0.957 55.255 56.287 -0.125 0.000 0.839 217 K CB 2.825 35.307 32.500 -0.031 0.000 1.244 217 K HN 0.750 nan 8.250 nan 0.000 0.443 218 G N 0.336 108.996 108.800 -0.232 0.000 2.320 218 G HA2 0.102 4.071 3.960 0.016 0.000 0.296 218 G HA3 0.102 4.071 3.960 0.016 0.000 0.296 218 G C -1.128 173.848 174.900 0.127 0.000 1.306 218 G CA -0.471 44.492 45.100 -0.228 0.000 0.836 218 G HN 0.608 nan 8.290 nan 0.000 0.517 219 D N -0.235 120.236 120.400 0.119 0.000 2.556 219 D HA 0.164 4.814 4.640 0.016 0.000 0.260 219 D C 1.655 178.112 176.300 0.261 0.000 1.329 219 D CA 0.540 54.637 54.000 0.162 0.000 1.088 219 D CB -0.133 40.716 40.800 0.082 0.000 0.925 219 D HN 0.422 nan 8.370 nan 0.000 0.247 220 K N -0.338 120.171 120.400 0.181 0.000 2.186 220 K HA 0.173 4.503 4.320 0.016 0.000 0.202 220 K C 0.764 177.536 176.600 0.287 0.000 1.052 220 K CA 0.597 56.992 56.287 0.181 0.000 0.965 220 K CB 0.466 33.021 32.500 0.092 0.000 0.746 220 K HN 0.325 nan 8.250 nan 0.000 0.457 221 V N -2.362 117.679 119.914 0.211 0.000 3.113 221 V HA 0.403 4.533 4.120 0.016 0.000 0.316 221 V C 0.268 176.291 176.094 -0.119 0.000 1.125 221 V CA -1.326 61.065 62.300 0.151 0.000 1.026 221 V CB 1.777 33.642 31.823 0.070 0.000 1.080 221 V HN -0.247 nan 8.190 nan 0.000 0.444 222 V N 2.259 121.996 119.914 -0.295 0.000 2.694 222 V HA 0.169 4.299 4.120 0.016 0.000 0.306 222 V C 1.051 176.983 176.094 -0.269 0.000 1.054 222 V CA 0.635 62.610 62.300 -0.543 0.000 1.161 222 V CB 0.356 31.966 31.823 -0.354 0.000 0.916 222 V HN 1.062 nan 8.190 nan 0.000 0.490 223 K N 2.338 122.570 120.400 -0.280 0.000 2.504 223 K HA 0.293 4.623 4.320 0.016 0.000 0.203 223 K C 0.092 176.628 176.600 -0.107 0.000 1.350 223 K CA -0.017 56.191 56.287 -0.133 0.000 0.953 223 K CB 0.895 33.338 32.500 -0.095 0.000 1.243 223 K HN 0.727 nan 8.250 nan 0.000 0.534 224 Q N 0.649 120.361 119.800 -0.147 0.000 2.511 224 Q HA 0.430 4.780 4.340 0.016 0.000 0.289 224 Q C -1.393 174.534 176.000 -0.122 0.000 1.021 224 Q CA -1.068 54.670 55.803 -0.108 0.000 0.785 224 Q CB 3.139 31.828 28.738 -0.081 0.000 1.472 224 Q HN -0.033 nan 8.270 nan 0.000 0.411 225 V N -1.899 117.951 119.914 -0.107 0.000 2.588 225 V HA 0.695 4.825 4.120 0.016 0.000 0.304 225 V C -0.548 175.491 176.094 -0.091 0.000 1.042 225 V CA -0.848 61.395 62.300 -0.096 0.000 0.877 225 V CB 1.607 33.373 31.823 -0.095 0.000 0.996 225 V HN 0.519 nan 8.190 nan 0.000 0.425 226 V N 5.111 124.987 119.914 -0.063 0.000 2.383 226 V HA 0.574 4.704 4.120 0.016 0.000 0.275 226 V C 0.103 176.168 176.094 -0.049 0.000 1.036 226 V CA -0.249 62.019 62.300 -0.053 0.000 0.889 226 V CB 1.369 33.173 31.823 -0.031 0.000 0.985 226 V HN 0.798 nan 8.190 nan 0.000 0.459 227 V N 4.269 124.149 119.914 -0.058 0.000 2.715 227 V HA 0.566 4.696 4.120 0.016 0.000 0.310 227 V C -0.269 175.804 176.094 -0.035 0.000 1.054 227 V CA -0.717 61.555 62.300 -0.046 0.000 0.928 227 V CB 2.127 33.913 31.823 -0.062 0.000 1.007 227 V HN 0.939 nan 8.190 nan 0.000 0.437 228 E N 2.863 123.048 120.200 -0.026 0.000 2.224 228 E HA 0.271 4.631 4.350 0.016 0.000 0.265 228 E C -1.020 175.568 176.600 -0.020 0.000 0.878 228 E CA -0.707 55.680 56.400 -0.021 0.000 0.759 228 E CB 1.461 31.150 29.700 -0.019 0.000 1.164 228 E HN 0.698 nan 8.360 nan 0.000 0.414 229 N N 5.475 124.165 118.700 -0.017 0.000 2.401 229 N HA 0.055 4.805 4.740 0.016 0.000 0.255 229 N C 0.900 176.398 175.510 -0.021 0.000 1.110 229 N CA 0.084 53.125 53.050 -0.016 0.000 0.949 229 N CB 0.734 39.216 38.487 -0.009 0.000 1.110 229 N HN 0.688 nan 8.380 nan 0.000 0.490 230 L N 2.102 123.308 121.223 -0.029 0.000 2.450 230 L HA -0.095 4.255 4.340 0.016 0.000 0.224 230 L C 1.014 177.868 176.870 -0.026 0.000 1.149 230 L CA 1.015 55.836 54.840 -0.031 0.000 0.816 230 L CB -0.184 41.849 42.059 -0.043 0.000 0.932 230 L HN 0.427 nan 8.230 nan 0.000 0.449 241 N N 1.234 120.009 118.700 0.125 0.000 2.388 241 N HA 0.331 5.081 4.740 0.016 0.000 0.176 241 N C 0.551 176.215 175.510 0.257 0.000 1.062 241 N CA 1.281 54.442 53.050 0.185 0.000 0.895 241 N CB 1.407 40.059 38.487 0.274 0.000 1.018 241 N HN 1.214 nan 8.380 nan 0.000 0.456 242 G N -0.011 108.844 108.800 0.090 0.000 2.696 242 G HA2 0.535 4.505 3.960 0.016 0.000 0.295 242 G HA3 0.535 4.505 3.960 0.016 0.000 0.295 242 G C -1.574 173.184 174.900 -0.235 0.000 1.398 242 G CA -0.248 44.712 45.100 -0.234 0.000 0.920 242 G HN -0.111 nan 8.290 nan 0.000 0.492 243 V N 1.152 120.848 119.914 -0.364 0.000 2.483 243 V HA 0.486 4.616 4.120 0.016 0.000 0.297 243 V C -1.240 174.595 176.094 -0.432 0.000 1.027 243 V CA -0.660 61.503 62.300 -0.227 0.000 0.855 243 V CB 1.326 33.045 31.823 -0.172 0.000 0.995 243 V HN 0.587 nan 8.190 nan 0.000 0.424 244 F N 5.038 124.862 119.950 -0.211 0.000 2.361 244 F HA 0.563 5.099 4.527 0.016 0.000 0.364 244 F C 0.349 176.080 175.800 -0.116 0.000 1.117 244 F CA -0.574 57.312 58.000 -0.190 0.000 1.071 244 F CB 1.212 40.117 39.000 -0.158 0.000 1.188 244 F HN 0.275 nan 8.300 nan 0.000 0.464 245 I N 4.590 125.124 120.570 -0.061 0.000 2.291 245 I HA 0.202 4.382 4.170 0.016 0.000 0.292 245 I C -0.103 176.100 176.117 0.143 0.000 1.064 245 I CA -0.170 61.158 61.300 0.045 0.000 1.269 245 I CB 0.585 38.611 38.000 0.043 0.000 1.418 245 I HN 0.450 nan 8.210 nan 0.000 0.485 246 E N 8.247 128.522 120.200 0.125 0.000 2.916 246 E HA 0.224 4.584 4.350 0.016 0.000 0.217 246 E C 0.355 177.005 176.600 0.083 0.000 1.100 246 E CA -0.064 56.410 56.400 0.123 0.000 0.891 246 E CB 1.105 30.878 29.700 0.122 0.000 1.311 246 E HN 0.697 nan 8.360 nan 0.000 0.421 247 I N -2.308 118.285 120.570 0.039 0.000 3.927 247 I HA 0.479 4.659 4.170 0.016 0.000 0.332 247 I C 0.685 176.798 176.117 -0.006 0.000 1.485 247 I CA -0.393 60.926 61.300 0.031 0.000 1.131 247 I CB 0.584 38.606 38.000 0.037 0.000 1.092 247 I HN 0.272 nan 8.210 nan 0.000 0.410 248 G N 1.230 110.009 108.800 -0.034 0.000 2.710 248 G HA2 -0.102 3.868 3.960 0.016 0.000 0.668 248 G HA3 -0.102 3.868 3.960 0.016 0.000 0.668 248 G C -1.036 173.704 174.900 -0.267 0.000 1.320 248 G CA -0.664 44.456 45.100 0.034 0.000 0.860 248 G HN 0.202 nan 8.290 nan 0.000 0.538 249 F N -0.209 119.800 119.950 0.098 0.000 2.629 249 F HA 0.591 5.128 4.527 0.017 0.000 0.316 249 F C -0.388 175.448 175.800 0.060 0.000 1.081 249 F CA -0.791 57.256 58.000 0.078 0.000 0.954 249 F CB 2.381 41.449 39.000 0.113 0.000 1.337 249 F HN 0.341 nan 8.300 nan 0.000 0.474 250 D N 2.889 123.404 120.400 0.190 0.000 2.344 250 D HA 0.315 4.965 4.640 0.016 0.000 0.239 250 D C -2.557 173.713 176.300 -0.050 0.000 1.064 250 D CA -1.306 52.725 54.000 0.052 0.000 0.829 250 D CB 1.746 42.556 40.800 0.016 0.000 1.129 250 D HN 0.058 nan 8.370 nan 0.000 0.506 251 P HA 0.224 nan 4.420 nan 0.000 0.276 251 P C -2.399 174.742 177.300 -0.265 0.000 1.244 251 P CA -1.457 61.316 63.100 -0.546 0.000 0.801 251 P CB 0.395 31.277 31.700 -1.363 0.000 1.006 252 P HA 0.076 nan 4.420 nan 0.000 0.218 252 P C 0.667 177.960 177.300 -0.012 0.000 1.793 252 P CA -0.011 63.047 63.100 -0.069 0.000 0.941 252 P CB -0.672 30.983 31.700 -0.076 0.000 1.919 253 T N -0.702 113.819 114.554 -0.055 0.000 2.746 253 T HA -0.122 4.237 4.350 0.016 0.000 0.267 253 T C 1.295 176.007 174.700 0.020 0.000 1.039 253 T CA 1.401 63.488 62.100 -0.023 0.000 1.142 253 T CB -0.332 68.513 68.868 -0.039 0.000 0.866 253 T HN 0.239 nan 8.240 nan 0.000 0.444 254 D N 0.565 120.983 120.400 0.030 0.000 2.117 254 D HA -0.050 4.600 4.640 0.016 0.000 0.197 254 D C 1.714 178.051 176.300 0.060 0.000 0.987 254 D CA 0.758 54.779 54.000 0.036 0.000 0.829 254 D CB -0.465 40.356 40.800 0.035 0.000 0.961 254 D HN 0.349 nan 8.370 nan 0.000 0.460 255 F N 1.647 121.575 119.950 -0.038 0.000 2.134 255 F HA -0.128 4.408 4.527 0.015 0.000 0.299 255 F C 2.237 178.016 175.800 -0.035 0.000 1.097 255 F CA 1.468 59.448 58.000 -0.034 0.000 1.264 255 F CB -0.128 38.848 39.000 -0.039 0.000 1.001 255 F HN -0.071 nan 8.300 nan 0.000 0.479 256 A N 0.296 123.215 122.820 0.164 0.000 1.877 256 A HA -0.205 4.125 4.320 0.016 0.000 0.216 256 A C 2.270 179.830 177.584 -0.041 0.000 1.186 256 A CA 1.879 53.955 52.037 0.064 0.000 0.620 256 A CB -0.723 18.320 19.000 0.072 0.000 0.822 256 A HN 0.427 nan 8.150 nan 0.000 0.443 257 K N -0.433 119.948 120.400 -0.031 0.000 2.057 257 K HA -0.125 4.205 4.320 0.016 0.000 0.207 257 K C 2.441 178.991 176.600 -0.083 0.000 1.049 257 K CA 1.398 57.658 56.287 -0.044 0.000 0.931 257 K CB -0.240 32.245 32.500 -0.025 0.000 0.714 257 K HN 0.475 nan 8.250 nan 0.000 0.440 258 S N 1.213 116.838 115.700 -0.125 0.000 2.400 258 S HA -0.105 4.375 4.470 0.016 0.000 0.232 258 S C 1.243 175.719 174.600 -0.206 0.000 1.025 258 S CA 1.202 59.303 58.200 -0.166 0.000 0.993 258 S CB -0.092 62.977 63.200 -0.218 0.000 0.808 258 S HN 0.265 nan 8.310 nan 0.000 0.478 259 N N 0.360 118.899 118.700 -0.268 0.000 2.238 259 N HA 0.192 4.942 4.740 0.016 0.000 0.222 259 N C 0.876 176.314 175.510 -0.120 0.000 1.133 259 N CA 0.647 53.554 53.050 -0.238 0.000 0.854 259 N CB 0.620 38.856 38.487 -0.419 0.000 1.041 259 N HN 0.522 nan 8.380 nan 0.000 0.510 260 G N 1.552 110.299 108.800 -0.088 0.000 2.221 260 G HA2 -0.276 3.694 3.960 0.016 0.000 0.265 260 G HA3 -0.276 3.694 3.960 0.016 0.000 0.265 260 G C -0.064 174.814 174.900 -0.037 0.000 1.041 260 G CA 0.037 45.109 45.100 -0.048 0.000 0.807 260 G HN 0.353 nan 8.290 nan 0.000 0.502 261 I N 0.399 120.944 120.570 -0.040 0.000 2.354 261 I HA 0.299 4.479 4.170 0.016 0.000 0.292 261 I C 0.669 176.780 176.117 -0.010 0.000 0.989 261 I CA -0.792 60.493 61.300 -0.025 0.000 1.188 261 I CB 1.291 39.282 38.000 -0.015 0.000 1.342 261 I HN 0.114 nan 8.210 nan 0.000 0.457 262 E N 4.086 124.282 120.200 -0.007 0.000 2.392 262 E HA 0.178 4.538 4.350 0.016 0.000 0.264 262 E C -0.214 176.396 176.600 0.016 0.000 1.024 262 E CA -0.016 56.386 56.400 0.003 0.000 0.903 262 E CB 0.846 30.547 29.700 0.002 0.000 0.963 262 E HN 0.630 nan 8.360 nan 0.000 0.432 263 T N -0.712 113.856 114.554 0.024 0.000 2.942 263 T HA 0.294 4.654 4.350 0.016 0.000 0.289 263 T C -0.206 174.525 174.700 0.052 0.000 1.044 263 T CA -1.201 60.925 62.100 0.043 0.000 1.023 263 T CB 1.496 70.386 68.868 0.036 0.000 1.123 263 T HN 0.458 nan 8.240 nan 0.000 0.512 264 D N -0.378 120.072 120.400 0.083 0.000 2.478 264 D HA 0.144 4.794 4.640 0.016 0.000 0.274 264 D C 1.579 177.927 176.300 0.081 0.000 1.234 264 D CA -0.018 54.028 54.000 0.076 0.000 1.069 264 D CB -0.171 40.678 40.800 0.082 0.000 1.113 264 D HN 0.656 nan 8.370 nan 0.000 0.571 265 T N -2.882 111.713 114.554 0.068 0.000 3.051 265 T HA -0.081 4.278 4.350 0.016 0.000 0.269 265 T C 0.841 175.594 174.700 0.089 0.000 1.127 265 T CA 0.643 62.781 62.100 0.063 0.000 1.107 265 T CB -0.411 68.483 68.868 0.044 0.000 0.898 265 T HN 0.403 nan 8.240 nan 0.000 0.517 266 N N 0.794 119.581 118.700 0.145 0.000 2.205 266 N HA 0.243 4.993 4.740 0.016 0.000 0.201 266 N C 1.431 177.099 175.510 0.262 0.000 1.128 266 N CA 0.635 53.820 53.050 0.224 0.000 0.867 266 N CB 0.863 39.511 38.487 0.269 0.000 0.996 266 N HN 0.641 nan 8.380 nan 0.000 0.503 267 G N 0.593 109.492 108.800 0.165 0.000 2.175 267 G HA2 -0.274 3.696 3.960 0.016 0.000 0.244 267 G HA3 -0.274 3.696 3.960 0.016 0.000 0.244 267 G C -0.331 174.536 174.900 -0.055 0.000 0.982 267 G CA -0.120 45.002 45.100 0.036 0.000 0.641 267 G HN 0.288 nan 8.290 nan 0.000 0.527 268 Y N 0.009 120.324 120.300 0.026 0.000 2.316 268 Y HA 0.620 5.180 4.550 0.015 0.000 0.324 268 Y C 1.532 177.440 175.900 0.014 0.000 1.267 268 Y CA -0.976 57.135 58.100 0.020 0.000 1.311 268 Y CB 0.619 39.087 38.460 0.014 0.000 1.267 268 Y HN 0.120 nan 8.280 nan 0.000 0.516 269 I N 2.854 123.507 120.570 0.138 0.000 2.587 269 I HA -0.030 4.150 4.170 0.016 0.000 0.284 269 I C 0.091 176.253 176.117 0.075 0.000 1.134 269 I CA -0.083 61.265 61.300 0.081 0.000 1.410 269 I CB 0.253 38.287 38.000 0.057 0.000 1.392 269 I HN 0.363 nan 8.210 nan 0.000 0.545 270 K N 7.443 127.873 120.400 0.049 0.000 2.339 270 K HA 0.358 4.688 4.320 0.016 0.000 0.286 270 K C -0.792 175.812 176.600 0.007 0.000 1.050 270 K CA -0.266 56.039 56.287 0.029 0.000 0.956 270 K CB 0.621 33.135 32.500 0.023 0.000 0.990 270 K HN 0.420 nan 8.250 nan 0.000 0.475 271 V N 0.603 120.512 119.914 -0.008 0.000 3.001 271 V HA 0.636 4.766 4.120 0.016 0.000 0.314 271 V C -0.573 175.504 176.094 -0.028 0.000 1.099 271 V CA -1.066 61.225 62.300 -0.015 0.000 0.989 271 V CB 1.785 33.592 31.823 -0.026 0.000 1.040 271 V HN 0.870 nan 8.190 nan 0.000 0.434 272 D N 0.545 120.945 120.400 0.000 0.000 2.506 272 D HA 0.191 4.841 4.640 0.016 0.000 0.272 272 D C 1.068 177.328 176.300 -0.067 0.000 1.214 272 D CA 0.097 54.096 54.000 -0.001 0.000 1.067 272 D CB 0.800 41.643 40.800 0.072 0.000 1.117 272 D HN 0.857 nan 8.370 nan 0.000 0.578 273 E N -0.711 119.417 120.200 -0.120 0.000 2.130 273 E HA -0.213 4.147 4.350 0.016 0.000 0.196 273 E C 0.654 176.960 176.600 -0.489 0.000 0.998 273 E CA 1.241 57.429 56.400 -0.352 0.000 0.806 273 E CB -0.219 29.236 29.700 -0.408 0.000 0.738 273 E HN 0.608 nan 8.360 nan 0.000 0.459 274 W N -0.199 121.082 121.300 -0.032 0.000 3.400 274 W HA 0.276 4.941 4.660 0.009 0.000 0.347 274 W C 0.060 176.601 176.519 0.037 0.000 1.218 274 W CA -0.494 56.847 57.345 -0.006 0.000 1.837 274 W CB 0.533 30.010 29.460 0.028 0.000 1.067 274 W HN 0.002 nan 8.180 nan 0.000 0.701 275 M N -0.494 119.182 119.600 0.126 0.000 2.872 275 M HA -0.258 4.232 4.480 0.016 0.000 0.200 275 M C -0.114 176.333 176.300 0.246 0.000 0.582 275 M CA 1.059 56.436 55.300 0.128 0.000 0.706 275 M CB -2.519 30.143 32.600 0.103 0.000 2.560 275 M HN 0.148 nan 8.290 nan 0.000 0.476 276 R N 0.926 121.570 120.500 0.239 0.000 2.390 276 R HA 0.459 4.809 4.340 0.016 0.000 0.291 276 R C 1.217 177.500 176.300 -0.030 0.000 1.070 276 R CA 0.461 56.623 56.100 0.104 0.000 1.014 276 R CB 0.907 31.282 30.300 0.123 0.000 1.007 276 R HN 0.447 nan 8.270 nan 0.000 0.466 277 T N -1.675 112.787 114.554 -0.154 0.000 2.814 277 T HA 0.045 4.405 4.350 0.016 0.000 0.284 277 T C 1.485 176.124 174.700 -0.102 0.000 0.998 277 T CA -0.307 61.727 62.100 -0.110 0.000 0.935 277 T CB 1.119 69.908 68.868 -0.132 0.000 1.167 277 T HN 0.552 nan 8.240 nan 0.000 0.545 278 S N -1.041 114.620 115.700 -0.066 0.000 2.507 278 S HA 0.067 4.547 4.470 0.016 0.000 0.235 278 S C 0.602 175.168 174.600 -0.055 0.000 0.988 278 S CA -0.230 57.943 58.200 -0.045 0.000 0.944 278 S CB -0.552 62.634 63.200 -0.024 0.000 0.762 278 S HN 0.562 nan 8.310 nan 0.000 0.526 279 V N 3.849 123.708 119.914 -0.092 0.000 2.350 279 V HA 0.392 4.522 4.120 0.016 0.000 0.276 279 V C -2.469 173.545 176.094 -0.132 0.000 1.028 279 V CA -2.217 60.043 62.300 -0.067 0.000 0.860 279 V CB 0.968 32.766 31.823 -0.041 0.000 0.990 279 V HN 0.149 nan 8.190 nan 0.000 0.453 280 P HA 0.204 nan 4.420 nan 0.000 0.264 280 P C 1.005 178.183 177.300 -0.203 0.000 1.193 280 P CA 1.333 64.379 63.100 -0.089 0.000 0.763 280 P CB 0.631 32.391 31.700 0.100 0.000 0.810 281 G N 1.239 109.548 108.800 -0.819 0.000 2.199 281 G HA2 -0.194 3.776 3.960 0.016 0.000 0.254 281 G HA3 -0.194 3.776 3.960 0.016 0.000 0.254 281 G C -0.075 174.338 174.900 -0.812 0.000 0.982 281 G CA -0.103 44.384 45.100 -1.023 0.000 0.632 281 G HN 0.532 nan 8.290 nan 0.000 0.529 282 V N 1.349 120.692 119.914 -0.953 0.000 2.409 282 V HA 0.785 4.915 4.120 0.016 0.000 0.291 282 V C -0.183 175.335 176.094 -0.960 0.000 1.020 282 V CA -0.750 61.080 62.300 -0.784 0.000 0.848 282 V CB 1.128 32.646 31.823 -0.509 0.000 0.990 282 V HN 0.237 nan 8.190 nan 0.000 0.430 283 F N 2.240 122.098 119.950 -0.153 0.000 2.594 283 F HA 0.936 5.469 4.527 0.011 0.000 0.335 283 F C 0.407 176.165 175.800 -0.070 0.000 1.058 283 F CA -0.757 57.191 58.000 -0.086 0.000 0.981 283 F CB 1.977 40.941 39.000 -0.061 0.000 1.289 283 F HN 0.582 nan 8.300 nan 0.000 0.490 284 A N 0.511 123.403 122.820 0.121 0.000 2.572 284 A HA 0.961 5.291 4.320 0.016 0.000 0.295 284 A C -1.729 175.873 177.584 0.031 0.000 1.072 284 A CA -0.449 51.615 52.037 0.045 0.000 0.691 284 A CB 1.518 20.525 19.000 0.012 0.000 1.291 284 A HN 1.328 nan 8.150 nan 0.000 0.404 285 A N -0.006 122.816 122.820 0.002 0.000 2.572 285 A HA 1.024 5.353 4.320 0.016 0.000 0.295 285 A C 0.391 177.966 177.584 -0.015 0.000 1.072 285 A CA 0.343 52.371 52.037 -0.015 0.000 0.691 285 A CB 0.856 19.844 19.000 -0.020 0.000 1.291 285 A HN 2.955 nan 8.150 nan 0.000 0.404 286 G N 0.846 109.641 108.800 -0.008 0.000 2.615 286 G HA2 -0.057 3.913 3.960 0.016 0.000 0.218 286 G HA3 -0.057 3.913 3.960 0.016 0.000 0.218 286 G C 0.090 175.000 174.900 0.017 0.000 1.339 286 G CA 0.555 45.659 45.100 0.007 0.000 0.884 286 G HN 0.837 nan 8.290 nan 0.000 0.559 287 D N -0.202 120.202 120.400 0.006 0.000 2.265 287 D HA -0.113 4.537 4.640 0.016 0.000 0.208 287 D C 2.552 178.932 176.300 0.133 0.000 0.977 287 D CA 2.099 56.110 54.000 0.019 0.000 0.871 287 D CB -0.548 40.218 40.800 -0.057 0.000 0.925 287 D HN 0.970 nan 8.370 nan 0.000 0.485 288 C N -0.246 119.106 119.300 0.087 0.000 2.491 288 C HA 0.129 4.599 4.460 0.016 0.000 0.277 288 C C 1.389 176.503 174.990 0.208 0.000 1.455 288 C CA 0.041 59.125 59.018 0.111 0.000 1.758 288 C CB -1.674 26.061 27.740 -0.009 0.000 1.745 288 C HN 0.250 nan 8.230 nan 0.000 0.558 289 T N -1.157 113.493 114.554 0.160 0.000 2.912 289 T HA 0.476 4.836 4.350 0.016 0.000 0.280 289 T C 0.928 175.679 174.700 0.086 0.000 0.989 289 T CA 0.405 62.571 62.100 0.110 0.000 0.995 289 T CB 1.452 70.326 68.868 0.010 0.000 1.077 289 T HN 0.548 nan 8.240 nan 0.000 0.531 290 S N -0.174 115.550 115.700 0.040 0.000 2.561 290 S HA 0.294 4.774 4.470 0.016 0.000 0.225 290 S C 1.018 175.563 174.600 -0.092 0.000 0.977 290 S CA -0.249 57.934 58.200 -0.029 0.000 0.926 290 S CB -0.677 62.527 63.200 0.008 0.000 0.769 290 S HN 1.113 nan 8.310 nan 0.000 0.533 291 A N 1.215 123.960 122.820 -0.125 0.000 2.366 291 A HA 0.484 4.814 4.320 0.016 0.000 0.272 291 A C 0.252 177.770 177.584 -0.110 0.000 1.135 291 A CA -0.511 51.377 52.037 -0.248 0.000 0.804 291 A CB -0.603 18.143 19.000 -0.424 0.000 1.064 291 A HN 0.547 nan 8.150 nan 0.000 0.499 292 W N 1.247 122.531 121.300 -0.027 0.000 5.770 292 W HA -0.139 4.534 4.660 0.021 0.000 0.389 292 W C 0.183 176.699 176.519 -0.005 0.000 1.469 292 W CA -0.112 57.241 57.345 0.014 0.000 0.975 292 W CB -1.605 27.915 29.460 0.101 0.000 2.622 292 W HN 0.600 nan 8.180 nan 0.000 1.500 293 L N 1.324 122.601 121.223 0.090 0.000 2.540 293 L HA 0.310 4.660 4.340 0.016 0.000 0.276 293 L C 1.580 178.447 176.870 -0.005 0.000 1.212 293 L CA 2.732 57.523 54.840 -0.083 0.000 0.893 293 L CB 0.251 42.185 42.059 -0.208 0.000 1.138 293 L HN 0.657 nan 8.230 nan 0.000 0.491 294 G N 4.967 113.742 108.800 -0.041 0.000 2.284 294 G HA2 -0.295 3.675 3.960 0.016 0.000 0.230 294 G HA3 -0.295 3.675 3.960 0.016 0.000 0.230 294 G C 0.011 175.003 174.900 0.154 0.000 1.021 294 G CA 0.122 45.253 45.100 0.051 0.000 0.619 294 G HN 0.546 nan 8.290 nan 0.000 0.510 295 F N 3.718 123.668 119.950 0.001 0.000 2.371 295 F HA 0.742 5.278 4.527 0.015 0.000 0.363 295 F C 0.544 176.345 175.800 0.002 0.000 1.122 295 F CA -1.345 56.652 58.000 -0.004 0.000 1.129 295 F CB 0.631 39.608 39.000 -0.038 0.000 1.173 295 F HN 0.052 nan 8.300 nan 0.000 0.489 296 R N 5.720 126.049 120.500 -0.284 0.000 2.358 296 R HA 0.408 4.758 4.340 0.016 0.000 0.309 296 R C -0.911 175.171 176.300 -0.362 0.000 1.026 296 R CA -0.741 55.192 56.100 -0.278 0.000 0.909 296 R CB 1.539 31.671 30.300 -0.280 0.000 1.153 296 R HN 0.546 nan 8.270 nan 0.000 0.515 297 Q N 1.254 120.830 119.800 -0.373 0.000 2.456 297 Q HA 0.219 4.569 4.340 0.016 0.000 0.283 297 Q C 0.879 176.831 176.000 -0.079 0.000 1.084 297 Q CA -0.668 54.961 55.803 -0.290 0.000 0.801 297 Q CB 2.384 30.813 28.738 -0.516 0.000 1.434 297 Q HN 0.206 nan 8.270 nan 0.000 0.419 298 V N 0.903 120.838 119.914 0.035 0.000 2.343 298 V HA -0.223 3.907 4.120 0.016 0.000 0.247 298 V C 2.065 178.318 176.094 0.264 0.000 1.051 298 V CA 1.940 64.336 62.300 0.159 0.000 1.036 298 V CB -0.452 31.487 31.823 0.193 0.000 0.654 298 V HN 0.721 nan 8.190 nan 0.000 0.451 299 I N 1.117 121.860 120.570 0.288 0.000 2.226 299 I HA -0.240 3.940 4.170 0.016 0.000 0.245 299 I C 2.630 178.831 176.117 0.139 0.000 1.100 299 I CA 2.457 63.890 61.300 0.221 0.000 1.374 299 I CB -0.458 37.559 38.000 0.027 0.000 1.057 299 I HN 0.554 nan 8.210 nan 0.000 0.413 300 T N -1.492 113.121 114.554 0.099 0.000 2.904 300 T HA 0.038 4.398 4.350 0.016 0.000 0.267 300 T C 1.991 176.808 174.700 0.194 0.000 1.059 300 T CA 0.800 63.029 62.100 0.214 0.000 1.137 300 T CB -0.899 68.132 68.868 0.272 0.000 0.879 300 T HN 0.320 nan 8.240 nan 0.000 0.467 301 A N 1.320 124.209 122.820 0.115 0.000 1.902 301 A HA 0.084 4.414 4.320 0.016 0.000 0.217 301 A C 2.607 180.225 177.584 0.056 0.000 1.181 301 A CA 1.492 53.574 52.037 0.075 0.000 0.623 301 A CB -1.102 17.930 19.000 0.054 0.000 0.818 301 A HN 0.394 nan 8.150 nan 0.000 0.443 302 V N -0.128 119.835 119.914 0.082 0.000 2.343 302 V HA -0.239 3.891 4.120 0.016 0.000 0.247 302 V C 3.035 179.125 176.094 -0.006 0.000 1.051 302 V CA 1.910 64.229 62.300 0.033 0.000 1.036 302 V CB -1.198 30.682 31.823 0.096 0.000 0.654 302 V HN 0.616 nan 8.190 nan 0.000 0.451 303 A N -0.757 122.084 122.820 0.035 0.000 1.898 303 A HA -0.271 4.058 4.320 0.016 0.000 0.216 303 A C 2.171 179.720 177.584 -0.059 0.000 1.181 303 A CA 1.813 53.844 52.037 -0.011 0.000 0.620 303 A CB -0.483 18.568 19.000 0.085 0.000 0.819 303 A HN 0.606 nan 8.150 nan 0.000 0.442 304 Q N -0.687 119.104 119.800 -0.015 0.000 2.170 304 Q HA -0.099 4.251 4.340 0.016 0.000 0.203 304 Q C 2.131 178.082 176.000 -0.082 0.000 0.976 304 Q CA 1.048 56.806 55.803 -0.076 0.000 0.858 304 Q CB -0.409 28.289 28.738 -0.067 0.000 0.907 304 Q HN 0.702 nan 8.270 nan 0.000 0.433 305 G N 0.824 109.580 108.800 -0.073 0.000 2.418 305 G HA2 -0.248 3.721 3.960 0.016 0.000 0.217 305 G HA3 -0.248 3.721 3.960 0.016 0.000 0.217 305 G C 1.491 176.305 174.900 -0.143 0.000 1.158 305 G CA 0.827 45.879 45.100 -0.079 0.000 0.771 305 G HN 0.423 nan 8.290 nan 0.000 0.545 306 A N 0.113 122.760 122.820 -0.290 0.000 1.902 306 A HA 0.054 4.384 4.320 0.016 0.000 0.217 306 A C 2.613 179.988 177.584 -0.348 0.000 1.181 306 A CA 1.898 53.544 52.037 -0.651 0.000 0.623 306 A CB -0.649 17.631 19.000 -1.200 0.000 0.818 306 A HN 0.262 nan 8.150 nan 0.000 0.443 307 V N -0.218 119.578 119.914 -0.197 0.000 2.307 307 V HA -0.225 3.904 4.120 0.016 0.000 0.245 307 V C 3.062 179.162 176.094 0.010 0.000 1.045 307 V CA 1.885 64.162 62.300 -0.039 0.000 1.024 307 V CB -1.224 30.551 31.823 -0.080 0.000 0.651 307 V HN 0.618 nan 8.190 nan 0.000 0.449 308 A N 0.043 122.844 122.820 -0.031 0.000 1.908 308 A HA -0.146 4.184 4.320 0.016 0.000 0.218 308 A C 2.414 179.913 177.584 -0.143 0.000 1.181 308 A CA 2.163 54.175 52.037 -0.040 0.000 0.627 308 A CB -0.772 18.241 19.000 0.022 0.000 0.818 308 A HN 0.577 nan 8.150 nan 0.000 0.445 309 A N -1.075 121.721 122.820 -0.041 0.000 1.933 309 A HA -0.066 4.264 4.320 0.016 0.000 0.218 309 A C 2.288 179.927 177.584 0.093 0.000 1.175 309 A CA 2.228 54.296 52.037 0.051 0.000 0.628 309 A CB -1.188 17.915 19.000 0.172 0.000 0.814 309 A HN 0.436 nan 8.150 nan 0.000 0.444 310 T N -0.079 114.556 114.554 0.135 0.000 2.777 310 T HA -0.094 4.265 4.350 0.016 0.000 0.266 310 T C 2.239 176.883 174.700 -0.092 0.000 1.040 310 T CA 1.666 63.813 62.100 0.079 0.000 1.141 310 T CB -0.271 68.721 68.868 0.206 0.000 0.868 310 T HN 0.464 nan 8.240 nan 0.000 0.444 311 S N 1.237 116.827 115.700 -0.184 0.000 2.368 311 S HA 0.025 4.504 4.470 0.016 0.000 0.224 311 S C 2.568 176.744 174.600 -0.708 0.000 1.029 311 S CA 0.876 58.852 58.200 -0.373 0.000 0.988 311 S CB -0.468 62.540 63.200 -0.320 0.000 0.838 311 S HN 0.583 nan 8.310 nan 0.000 0.462 312 A N 0.566 122.835 122.820 -0.919 0.000 1.898 312 A HA -0.106 4.224 4.320 0.016 0.000 0.216 312 A C 1.939 179.465 177.584 -0.097 0.000 1.181 312 A CA 1.524 53.198 52.037 -0.604 0.000 0.620 312 A CB -0.942 17.861 19.000 -0.329 0.000 0.819 312 A HN 0.590 nan 8.150 nan 0.000 0.442 313 Y N 0.800 120.953 120.300 -0.245 0.000 2.128 313 Y HA -0.233 4.327 4.550 0.017 0.000 0.284 313 Y C 2.417 178.194 175.900 -0.204 0.000 1.154 313 Y CA 2.155 60.100 58.100 -0.260 0.000 1.149 313 Y CB -0.379 37.683 38.460 -0.664 0.000 0.976 313 Y HN 0.270 nan 8.280 nan 0.000 0.505 314 R N -1.408 118.910 120.500 -0.303 0.000 2.096 314 R HA -0.203 4.147 4.340 0.016 0.000 0.235 314 R C 2.178 178.371 176.300 -0.178 0.000 1.127 314 R CA 1.703 57.604 56.100 -0.332 0.000 0.968 314 R CB -0.851 29.322 30.300 -0.211 0.000 0.861 314 R HN 0.511 nan 8.270 nan 0.000 0.440 315 Y N 1.010 121.225 120.300 -0.143 0.000 2.145 315 Y HA -0.216 4.341 4.550 0.011 0.000 0.286 315 Y C 2.078 177.968 175.900 -0.017 0.000 1.145 315 Y CA 1.385 59.489 58.100 0.006 0.000 1.148 315 Y CB -0.158 38.441 38.460 0.233 0.000 0.981 315 Y HN -0.237 nan 8.280 nan 0.000 0.507 316 V N 0.119 120.078 119.914 0.075 0.000 2.358 316 V HA -0.300 3.829 4.120 0.016 0.000 0.246 316 V C 2.553 178.559 176.094 -0.147 0.000 1.047 316 V CA 2.428 64.729 62.300 0.001 0.000 1.035 316 V CB -1.296 30.595 31.823 0.113 0.000 0.658 316 V HN 0.709 nan 8.190 nan 0.000 0.452 317 T N -1.951 112.451 114.554 -0.253 0.000 2.867 317 T HA -0.101 4.259 4.350 0.016 0.000 0.268 317 T C 0.856 175.415 174.700 -0.235 0.000 1.057 317 T CA 0.744 62.672 62.100 -0.287 0.000 1.136 317 T CB -0.200 68.358 68.868 -0.516 0.000 0.874 317 T HN 0.581 nan 8.240 nan 0.000 0.466 318 E N 0.000 120.048 120.200 -0.253 0.000 2.725 318 E HA 0.000 4.360 4.350 0.016 0.000 0.291 318 E CA 0.000 56.270 56.400 -0.216 0.000 0.976 318 E CB 0.000 29.575 29.700 -0.208 0.000 0.812 318 E HN 0.000 nan 8.360 nan 0.000 0.440